============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 44 rings ring int. center anis. iso. PHE 21 1.000 1.855 -46.421-147.646 -99.200 -91.000 PHE 31 1.000 9.123 -37.095-141.283 -99.200 -91.000 HIS 40 0.900 25.128 -31.005-122.462 -99.200 -91.000 TYR 53 0.840 16.237 -38.166-129.589 -99.200 -91.000 TYR 69 0.840 16.167 -26.747-140.297 -99.200 -91.000 HIS 73 0.900 18.100 -21.342-149.348 -99.200 -91.000 TRP 79 1.040 24.703 -36.151-150.472 -99.200 -91.000 TRP6 79 1.020 22.821 -36.558-151.778 -99.200 -91.000 TRP 86 1.040 15.229 -40.133-148.123 -99.200 -91.000 TRP6 86 1.020 17.178 -39.832-149.375 -99.200 -91.000 HIS 87 0.900 16.819 -46.516-140.668 -99.200 -91.000 HIS 88 0.900 11.697 -40.762-138.082 -99.200 -91.000 PHE 90 1.000 12.412 -45.490-147.313 -99.200 -91.000 TYR 91 0.840 13.663 -49.469-142.196 -99.200 -91.000 HIS 101 0.900 6.015 -50.931-149.830 -99.200 -91.000 PHE 124 1.000 17.345 -48.511-157.865 -99.200 -91.000 PHE 127 1.000 17.386 -45.870-147.227 -99.200 -91.000 TYR 133 0.840 10.008 -40.960-162.765 -99.200 -91.000 TYR 143 0.840 0.234 -35.643-164.010 -99.200 -91.000 HIS 161 0.900 13.343 -23.286-157.254 -99.200 -91.000 TYR 166 0.840 5.205 -26.214-175.362 -99.200 -91.000 TYR 169 0.840 12.826 -29.536-171.708 -99.200 -91.000 HIS 173 0.900 15.762 -22.461-171.774 -99.200 -91.000 TYR 188 0.840 9.035 -8.138-142.356 -99.200 -91.000 TYR 198 0.840 2.579 -7.692-128.833 -99.200 -91.000 PHE 200 1.000 6.290 -12.526-130.093 -99.200 -91.000 TYR 218 0.840 -6.547 -12.291-144.014 -99.200 -91.000 PHE 223 1.000 0.157 -6.654-149.118 -99.200 -91.000 TYR 240 0.840 -2.366 -17.326-131.801 -99.200 -91.000 PHE 255 1.000 -1.799 -4.663-144.246 -99.200 -91.000 PHE 262 1.000 3.024 -9.970-153.800 -99.200 -91.000 PHE 266 1.000 7.499 -4.394-146.858 -99.200 -91.000 HIS 275 0.900 5.558 -8.168-158.376 -99.200 -91.000 TYR 279 0.840 6.997 -9.153-167.702 -99.200 -91.000 TYR 294 0.840 2.121 -13.343-169.758 -99.200 -91.000 TYR 306 0.840 1.853 -16.045-146.438 -99.200 -91.000 TYR 337 0.840 -0.188 -31.572-147.383 -99.200 -91.000 TRP 340 1.040 3.107 -36.978-150.933 -99.200 -91.000 TRP6 340 1.020 1.134 -38.232-151.002 -99.200 -91.000 PHE 352 1.000 6.033 -43.148-162.866 -99.200 -91.000 TRP 356 1.040 7.357 -47.461-161.239 -99.200 -91.000 TRP6 356 1.020 7.724 -46.109-159.358 -99.200 -91.000 TYR 362 0.840 22.196 -48.415-159.246 -99.200 -91.000 HIS 371 0.900 21.644 -37.066-164.683 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1o1d41 ASP 1 HA 0.01 -0.03 0.27 -0.75 4.63 4.12 1o1d41 ASP 1 HB2 -0.00 0.04 0.08 -0.04 2.71 2.78 1o1d41 ASP 1 HB3 -0.01 -0.02 0.06 -0.04 2.70 2.69 1o1d41 GLU 2 H -0.02 0.23 0.12 -0.55 8.60 8.39 1o1d41 GLU 2 HA -0.05 0.05 0.40 -0.75 4.29 3.94 1o1d41 GLU 2 HB2 -0.03 -0.07 0.12 -0.04 2.09 2.07 1o1d41 GLU 2 HB3 -0.06 0.06 -0.00 -0.04 1.99 1.95 1o1d41 GLU 2 HG2 -0.03 0.00 0.06 -0.04 2.34 2.33 1o1d41 GLU 2 HG3 -0.04 0.02 0.09 -0.04 2.34 2.37 1o1d41 ASP 3 H -0.03 -0.00 -0.23 -0.55 8.40 7.59 1o1d41 ASP 3 HA -0.07 0.19 0.66 -0.75 4.63 4.66 1o1d41 ASP 3 HB2 -0.16 0.04 0.08 -0.04 2.71 2.63 1o1d41 ASP 3 HB3 -0.16 0.09 -0.03 -0.04 2.70 2.56 1o1d41 GLU 4 H 0.01 -0.03 -0.19 -0.55 8.60 7.85 1o1d41 GLU 4 HA 0.07 0.13 0.35 -0.75 4.29 4.09 1o1d41 GLU 4 HB2 0.04 -0.00 0.12 -0.04 2.09 2.20 1o1d41 GLU 4 HB3 0.02 -0.09 0.18 -0.04 1.99 2.06 1o1d41 GLU 4 HG2 0.04 0.07 -0.11 -0.04 2.34 2.30 1o1d41 GLU 4 HG3 0.04 0.01 0.04 -0.04 2.34 2.39 1o1d41 THR 5 H 0.02 0.35 -0.03 -0.55 8.28 8.07 1o1d41 THR 5 HA 0.05 0.13 0.60 -0.75 4.39 4.41 1o1d41 THR 5 HB -0.02 -0.00 -0.06 -0.04 4.32 4.19 1o1d41 THR 5 HG23 -0.01 -0.03 0.02 -0.04 1.22 1.15 1o1d41 THR 6 H 0.04 0.01 -0.36 -0.55 8.28 7.42 1o1d41 THR 6 HA 0.32 0.01 0.34 -0.75 4.39 4.30 1o1d41 THR 6 HB -0.07 -0.12 0.23 -0.04 4.32 4.32 1o1d41 THR 6 HG23 -0.41 -0.03 0.30 -0.04 1.22 1.04 1o1d41 ALA 7 H 0.12 0.30 -0.23 -0.55 8.40 8.05 1o1d41 ALA 7 HA 0.02 0.21 0.74 -0.75 4.34 4.55 1o1d41 ALA 7 HB3 0.23 -0.02 0.01 -0.04 1.41 1.59 1o1d41 LEU 8 H 0.06 0.66 0.45 -0.55 8.37 9.00 1o1d41 LEU 8 HA -0.06 0.21 0.93 -0.75 4.35 4.67 1o1d41 LEU 8 HB2 -0.01 -0.11 0.14 -0.04 1.64 1.62 1o1d41 LEU 8 HB3 -0.08 -0.09 0.08 -0.04 1.64 1.51 1o1d41 LEU 8 HG -0.03 0.23 -0.02 -0.04 1.64 1.78 1o1d41 LEU 8 HD13 -0.19 -0.04 -0.07 -0.04 0.93 0.59 1o1d41 LEU 8 HD23 -0.32 0.00 -0.16 -0.04 0.89 0.37 1o1d41 VAL 9 H 0.05 0.58 0.21 -0.55 8.24 8.52 1o1d41 VAL 9 HA -0.04 0.34 0.98 -0.75 4.13 4.66 1o1d41 VAL 9 HB -0.54 -0.07 -0.14 -0.04 2.12 1.34 1o1d41 VAL 9 HG13 -0.54 -0.00 -0.30 -0.04 0.97 0.09 1o1d41 VAL 9 HG23 -0.35 -0.00 -0.44 -0.04 0.95 0.12 1o1d41 CYS 10 H 0.04 0.71 0.19 -0.55 8.50 8.89 1o1d41 CYS 10 HA 0.19 0.25 1.06 -0.75 4.58 5.32 1o1d41 CYS 10 HB2 0.04 0.02 -0.12 -0.04 2.97 2.87 1o1d41 CYS 10 HB3 0.03 0.02 0.09 -0.04 2.97 3.07 1o1d41 ASP 11 H 0.27 0.80 0.30 -0.55 8.40 9.22 1o1d41 ASP 11 HA 0.11 0.08 0.93 -0.75 4.63 4.99 1o1d41 ASP 11 HB2 0.22 0.06 -0.11 -0.04 2.71 2.85 1o1d41 ASP 11 HB3 0.30 0.02 0.19 -0.04 2.70 3.17 1o1d41 ASN 12 H 0.10 0.23 0.10 -0.55 8.53 8.40 1o1d41 ASN 12 HA -0.02 0.05 0.44 -0.75 4.76 4.48 1o1d41 ASN 12 HB2 0.07 0.04 0.12 -0.04 2.88 3.07 1o1d41 ASN 12 HB3 -0.03 0.02 -0.07 -0.04 2.79 2.67 1o1d41 ASN 12 HD21 0.41 0.04 0.03 -0.04 7.03 7.46 1o1d41 ASN 12 HD22 0.21 0.13 0.15 -0.04 7.74 8.20 1o1d41 GLY 13 H -0.07 0.31 0.22 -0.55 8.43 8.34 1o1d41 GLY 13 HA2 0.00 0.14 0.86 -0.51 4.01 4.50 1o1d41 GLY 13 HA3 -0.01 -0.02 0.39 -0.51 4.01 3.86 1o1d41 SER 14 H 0.00 0.00 0.20 -0.55 8.46 8.12 1o1d41 SER 14 HA -0.02 0.29 0.64 -0.75 4.49 4.65 1o1d41 SER 14 HB2 -0.01 -0.32 0.24 -0.04 3.95 3.82 1o1d41 SER 14 HB3 -0.06 0.16 0.11 -0.04 3.93 4.10 1o1d41 GLY 15 H 0.01 -0.13 0.03 -0.55 8.43 7.79 1o1d41 GLY 15 HA2 0.15 0.27 0.84 -0.51 4.01 4.76 1o1d41 GLY 15 HA3 0.04 -0.02 0.29 -0.51 4.01 3.81 1o1d41 LEU 16 H -0.02 -0.10 0.11 -0.55 8.37 7.82 1o1d41 LEU 16 HA -0.10 0.29 0.94 -0.75 4.35 4.73 1o1d41 LEU 16 HB2 -0.01 -0.14 0.02 -0.04 1.64 1.47 1o1d41 LEU 16 HB3 -0.06 0.23 -0.16 -0.04 1.64 1.61 1o1d41 LEU 16 HG 0.02 0.09 -0.10 -0.04 1.64 1.61 1o1d41 LEU 16 HD13 0.00 0.01 -0.30 -0.04 0.93 0.60 1o1d41 LEU 16 HD23 0.01 -0.03 -0.10 -0.04 0.89 0.73 1o1d41 VAL 17 H -0.43 0.56 0.30 -0.55 8.24 8.12 1o1d41 VAL 17 HA -0.19 0.14 0.95 -0.75 4.13 4.28 1o1d41 VAL 17 HB -1.25 -0.03 0.01 -0.04 2.12 0.81 1o1d41 VAL 17 HG13 -0.16 0.01 -0.18 -0.04 0.97 0.60 1o1d41 VAL 17 HG23 -0.53 0.01 -0.09 -0.04 0.95 0.30 1o1d41 LYS 18 H -0.03 0.52 0.30 -0.55 8.42 8.66 1o1d41 LYS 18 HA -0.22 0.31 1.01 -0.75 4.32 4.66 1o1d41 LYS 18 HB2 0.09 -0.08 0.20 -0.04 1.87 2.04 1o1d41 LYS 18 HB3 -0.42 0.04 0.07 -0.04 1.79 1.44 1o1d41 LYS 18 HG2 0.13 -0.03 0.04 -0.04 1.46 1.55 1o1d41 LYS 18 HG3 -0.17 0.08 0.07 -0.04 1.46 1.40 1o1d41 LYS 18 HD2 0.11 -0.03 -0.11 -0.04 1.69 1.62 1o1d41 LYS 18 HD3 -0.04 0.07 -0.71 -0.04 1.68 0.96 1o1d41 LYS 18 HE2 0.02 0.19 -0.06 -0.04 2.99 3.10 1o1d41 LYS 18 HE3 0.11 -0.06 -0.06 -0.04 2.99 2.94 1o1d41 ALA 19 H -0.30 0.55 0.37 -0.55 8.40 8.47 1o1d41 ALA 19 HA 0.32 0.46 1.12 -0.75 4.34 5.48 1o1d41 ALA 19 HB3 0.03 -0.03 -0.08 -0.04 1.41 1.30 1o1d41 GLY 20 H 0.04 0.34 0.28 -0.55 8.43 8.55 1o1d41 GLY 20 HA2 -0.19 0.08 0.48 -0.51 4.01 3.87 1o1d41 GLY 20 HA3 0.09 -0.02 0.55 -0.51 4.01 4.12 1o1d41 PHE 21 H 0.42 0.12 0.18 -0.55 8.34 8.51 1o1d41 PHE 21 HA 0.13 0.27 0.94 -0.75 4.62 5.20 1o1d41 PHE 21 HB2 0.11 -0.16 0.13 -0.04 3.15 3.20 1o1d41 PHE 21 HB3 0.09 0.41 0.15 -0.04 3.06 3.67 1o1d41 PHE 21 HD2 0.06 0.08 0.03 -0.04 7.28 7.41 1o1d41 PHE 21 HE2 -0.07 0.01 -0.03 -0.04 7.38 7.25 1o1d41 PHE 21 HZ -0.04 0.14 -0.01 -0.04 7.32 7.36 1o1d41 ALA 22 H 0.15 0.73 0.16 -0.55 8.40 8.88 1o1d41 ALA 22 HA -0.10 -0.10 0.45 -0.75 4.34 3.83 1o1d41 ALA 22 HB3 0.04 0.03 -0.07 -0.04 1.41 1.37 1o1d41 GLY 23 H 0.02 0.15 0.03 -0.55 8.43 8.09 1o1d41 GLY 23 HA2 0.06 -0.03 0.35 -0.51 4.01 3.88 1o1d41 GLY 23 HA3 0.09 0.22 0.86 -0.51 4.01 4.67 1o1d41 ASP 24 H 0.25 0.43 -0.21 -0.55 8.40 8.33 1o1d41 ASP 24 HA 0.14 0.00 0.31 -0.75 4.63 4.33 1o1d41 ASP 24 HB2 0.47 0.06 0.04 -0.04 2.71 3.24 1o1d41 ASP 24 HB3 0.17 -0.10 0.17 -0.04 2.70 2.89 1o1d41 ASP 25 H 0.12 0.08 0.17 -0.55 8.40 8.23 1o1d41 ASP 25 HA 0.17 0.21 0.64 -0.75 4.63 4.89 1o1d41 ASP 25 HB2 0.07 -0.03 0.10 -0.04 2.71 2.81 1o1d41 ASP 25 HB3 0.08 -0.03 0.02 -0.04 2.70 2.74 1o1d41 ALA 26 H 0.08 0.18 -0.04 -0.55 8.40 8.09 1o1d41 ALA 26 HA -0.05 0.11 0.53 -0.75 4.34 4.18 1o1d41 ALA 26 HB3 -0.09 0.02 -0.08 -0.04 1.41 1.21 1o1d41 PRO 27 HA -1.60 0.06 0.45 -0.51 4.44 2.84 1o1d41 PRO 27 HB2 -0.76 0.06 0.04 -0.04 2.28 1.58 1o1d41 PRO 27 HB3 -1.73 -0.04 0.04 -0.04 2.02 0.25 1o1d41 PRO 27 HG2 -1.20 0.05 0.05 -0.04 2.03 0.89 1o1d41 PRO 27 HG3 -1.36 -0.03 0.06 -0.04 2.03 0.66 1o1d41 PRO 27 HD2 -0.97 0.09 0.17 -0.04 3.68 2.94 1o1d41 PRO 27 HD3 -0.98 0.10 0.03 -0.04 3.65 2.75 1o1d41 ARG 28 H -0.35 0.21 0.52 -0.55 8.46 8.29 1o1d41 ARG 28 HA -0.11 0.08 0.66 -0.75 4.34 4.21 1o1d41 ARG 28 HB2 0.06 -0.09 0.29 -0.04 1.90 2.13 1o1d41 ARG 28 HB3 -0.03 -0.00 0.05 -0.04 1.80 1.78 1o1d41 ARG 28 HG2 0.21 0.04 0.06 -0.04 1.67 1.93 1o1d41 ARG 28 HG3 0.04 0.02 0.07 -0.04 1.67 1.76 1o1d41 ARG 28 HD2 0.05 -0.00 0.08 -0.04 3.22 3.31 1o1d41 ARG 28 HD3 0.01 0.02 0.13 -0.04 3.22 3.33 1o1d41 ALA 29 H -0.24 0.42 0.01 -0.55 8.40 8.05 1o1d41 ALA 29 HA -0.01 0.19 0.89 -0.75 4.34 4.65 1o1d41 ALA 29 HB3 0.08 0.00 -0.16 -0.04 1.41 1.28 1o1d41 VAL 30 H 0.08 0.33 0.14 -0.55 8.24 8.24 1o1d41 VAL 30 HA -0.06 0.43 0.98 -0.75 4.13 4.73 1o1d41 VAL 30 HB 0.01 -0.01 0.08 -0.04 2.12 2.16 1o1d41 VAL 30 HG13 0.02 -0.01 -0.02 -0.04 0.97 0.92 1o1d41 VAL 30 HG23 -0.21 0.02 -0.16 -0.04 0.95 0.55 1o1d41 PHE 31 H -0.15 0.34 0.29 -0.55 8.34 8.28 1o1d41 PHE 31 HA -0.01 0.14 0.71 -0.75 4.62 4.70 1o1d41 PHE 31 HB2 -0.00 -0.10 0.13 -0.04 3.15 3.13 1o1d41 PHE 31 HB3 0.01 0.17 -0.20 -0.04 3.06 3.00 1o1d41 PHE 31 HD2 -0.02 0.02 -0.28 -0.04 7.28 6.95 1o1d41 PHE 31 HE2 0.02 0.02 -0.13 -0.04 7.38 7.26 1o1d41 PHE 31 HZ 0.07 0.05 -0.11 -0.04 7.32 7.29 1o1d41 PRO 32 HA -0.04 0.28 0.67 -0.51 4.44 4.84 1o1d41 PRO 32 HB2 -0.08 0.02 -0.03 -0.04 2.28 2.15 1o1d41 PRO 32 HB3 -0.01 0.06 0.09 -0.04 2.02 2.12 1o1d41 PRO 32 HG2 0.04 -0.16 -0.26 -0.04 2.03 1.62 1o1d41 PRO 32 HG3 0.01 0.08 -0.07 -0.04 2.03 2.01 1o1d41 PRO 32 HD2 0.14 0.08 0.23 -0.04 3.68 4.08 1o1d41 PRO 32 HD3 0.06 0.18 0.11 -0.04 3.65 3.96 1o1d41 SER 33 H -0.10 0.59 0.18 -0.55 8.46 8.58 1o1d41 SER 33 HA -0.16 0.10 0.57 -0.75 4.49 4.25 1o1d41 SER 33 HB2 -0.10 -0.04 -0.45 -0.04 3.95 3.32 1o1d41 SER 33 HB3 -0.07 0.05 0.07 -0.04 3.93 3.94 1o1d41 ILE 34 H -0.14 0.23 -0.28 -0.55 8.25 7.51 1o1d41 ILE 34 HA -0.38 0.41 1.06 -0.75 4.18 4.51 1o1d41 ILE 34 HB -0.18 -0.05 -0.23 -0.04 1.89 1.39 1o1d41 ILE 34 HG12 -0.15 -0.05 -0.15 -0.04 1.49 1.10 1o1d41 ILE 34 HG13 -0.17 0.04 -0.18 -0.04 1.21 0.85 1o1d41 ILE 34 HG23 -0.56 0.01 -0.05 -0.04 0.93 0.29 1o1d41 ILE 34 HD13 -0.45 -0.00 -0.27 -0.04 0.88 0.12 1o1d41 VAL 35 H -0.15 0.35 0.24 -0.55 8.24 8.13 1o1d41 VAL 35 HA -0.06 0.23 0.97 -0.75 4.13 4.52 1o1d41 VAL 35 HB -0.07 -0.05 0.16 -0.04 2.12 2.12 1o1d41 VAL 35 HG13 -0.04 0.00 -0.11 -0.04 0.97 0.78 1o1d41 VAL 35 HG23 -0.09 -0.01 -0.10 -0.04 0.95 0.71 1o1d41 GLY 36 H 0.01 0.63 0.26 -0.55 8.43 8.79 1o1d41 GLY 36 HA2 -0.02 0.30 0.83 -0.51 4.01 4.61 1o1d41 GLY 36 HA3 0.01 -0.02 0.16 -0.51 4.01 3.66 1o1d41 ARG 37 H 0.01 0.42 0.19 -0.55 8.46 8.52 1o1d41 ARG 37 HA 0.03 0.28 0.80 -0.75 4.34 4.70 1o1d41 ARG 37 HB2 -0.01 0.03 0.01 -0.04 1.90 1.89 1o1d41 ARG 37 HB3 -0.01 -0.05 0.14 -0.04 1.80 1.85 1o1d41 ARG 37 HG2 -0.01 -0.08 -0.02 -0.04 1.67 1.53 1o1d41 ARG 37 HG3 -0.00 0.10 0.03 -0.04 1.67 1.75 1o1d41 ARG 37 HD2 -0.01 0.31 0.16 -0.04 3.22 3.64 1o1d41 ARG 37 HD3 -0.01 -0.09 -0.21 -0.04 3.22 2.87 1o1d41 PRO 38 HA 0.03 0.05 0.47 -0.51 4.44 4.48 1o1d41 PRO 38 HB2 0.06 0.11 0.10 -0.04 2.28 2.51 1o1d41 PRO 38 HB3 0.11 -0.04 0.04 -0.04 2.02 2.09 1o1d41 PRO 38 HG2 0.03 -0.01 0.12 -0.04 2.03 2.13 1o1d41 PRO 38 HG3 0.07 0.21 0.10 -0.04 2.03 2.36 1o1d41 PRO 38 HD2 0.03 0.26 0.16 -0.04 3.68 4.09 1o1d41 PRO 38 HD3 0.13 0.05 -0.08 -0.04 3.65 3.71 1o1d41 ARG 39 H -0.02 0.64 0.53 -0.55 8.46 9.06 1o1d41 ARG 39 HA -0.14 0.05 0.65 -0.75 4.34 4.16 1o1d41 ARG 39 HB2 -0.16 0.02 -0.03 -0.04 1.90 1.70 1o1d41 ARG 39 HB3 -0.35 -0.07 0.07 -0.04 1.80 1.41 1o1d41 ARG 39 HG2 -0.06 -0.05 -0.13 -0.04 1.67 1.40 1o1d41 ARG 39 HG3 -0.02 0.04 -0.51 -0.04 1.67 1.14 1o1d41 ARG 39 HD2 -0.07 -0.05 -0.03 -0.04 3.22 3.04 1o1d41 ARG 39 HD3 -0.02 0.00 -0.12 -0.04 3.22 3.04 1o1d41 HIS 40 H 0.04 0.17 -0.15 -0.55 8.41 7.92 1o1d41 HIS 40 HA 0.01 0.17 0.79 -0.75 4.63 4.84 1o1d41 HIS 40 HB2 0.01 -0.03 -0.10 -0.04 3.26 3.10 1o1d41 HIS 40 HB3 0.01 0.01 0.02 -0.04 3.20 3.19 1o1d41 HIS 40 HD2 0.00 -0.03 0.05 -0.04 6.97 6.94 1o1d41 HIS 40 HE1 0.00 -0.01 -0.05 -0.04 7.75 7.65 1o1d41 GLN 41 H 0.10 0.11 0.13 -0.55 8.47 8.27 1o1d41 GLN 41 HA 0.05 0.20 0.80 -0.75 4.36 4.66 1o1d41 GLN 41 HB2 0.04 -0.03 0.13 -0.04 2.15 2.26 1o1d41 GLN 41 HB3 0.03 -0.01 0.01 -0.04 2.02 2.01 1o1d41 GLN 41 HG2 0.03 -0.01 0.00 -0.04 2.40 2.38 1o1d41 GLN 41 HG3 0.02 -0.01 0.01 -0.04 2.39 2.37 1o1d41 GLN 41 HE21 0.01 0.03 -0.07 -0.04 6.97 6.90 1o1d41 GLN 41 HE22 0.01 0.00 -0.13 -0.04 7.69 7.53 1o1d41 GLY 42 H 0.04 0.30 0.27 -0.55 8.43 8.49 1o1d41 GLY 42 HA2 0.03 0.01 0.36 -0.51 4.01 3.89 1o1d41 GLY 42 HA3 0.03 0.11 0.36 -0.51 4.01 4.00 1o1d41 VAL 43 H 0.02 0.20 0.12 -0.55 8.24 8.04 1o1d41 VAL 43 HA 0.05 0.17 0.77 -0.75 4.13 4.37 1o1d41 VAL 43 HB 0.03 0.23 -0.08 -0.04 2.12 2.26 1o1d41 VAL 43 HG13 0.02 -0.03 -0.33 -0.04 0.97 0.59 1o1d41 VAL 43 HG23 0.02 -0.04 -0.16 -0.04 0.95 0.73 1o1d41 MET 44 H 0.05 0.17 0.07 -0.55 8.47 8.21 1o1d41 MET 44 HA 0.02 0.14 0.73 -0.75 4.52 4.66 1o1d41 MET 44 HB2 0.05 -0.02 -0.08 -0.04 2.15 2.06 1o1d41 MET 44 HB3 0.03 0.02 0.06 -0.04 2.03 2.09 1o1d41 MET 44 HG2 0.09 -0.02 -0.00 -0.04 2.63 2.66 1o1d41 MET 44 HG3 0.07 0.02 -0.01 -0.04 2.56 2.59 1o1d41 MET 44 HE3 0.00 -0.00 0.00 -0.04 2.10 2.06 1o1d41 VAL 45 H 0.01 0.13 0.11 -0.55 8.24 7.94 1o1d41 VAL 45 HA 0.01 0.04 0.43 -0.75 4.13 3.86 1o1d41 VAL 45 HB 0.01 -0.01 0.20 -0.04 2.12 2.28 1o1d41 VAL 45 HG13 0.01 0.01 -0.08 -0.04 0.97 0.86 1o1d41 VAL 45 HG23 0.01 0.01 0.06 -0.04 0.95 0.99 1o1d41 GLY 46 H 0.01 0.21 0.23 -0.55 8.43 8.33 1o1d41 GLY 46 HA2 0.01 -0.01 0.33 -0.51 4.01 3.82 1o1d41 GLY 46 HA3 0.01 0.13 0.43 -0.51 4.01 4.07 1o1d41 MET 47 H 0.02 0.29 -0.46 -0.55 8.47 7.78 1o1d41 MET 47 HA 0.01 0.18 0.97 -0.75 4.52 4.93 1o1d41 MET 47 HB2 0.04 -0.06 -0.05 -0.04 2.15 2.05 1o1d41 MET 47 HB3 0.03 0.16 0.02 -0.04 2.03 2.21 1o1d41 MET 47 HG2 0.03 -0.01 0.03 -0.04 2.63 2.64 1o1d41 MET 47 HG3 0.01 -0.07 0.16 -0.04 2.56 2.63 1o1d41 MET 47 HE3 0.04 0.01 -0.10 -0.04 2.10 2.00 1o1d41 GLY 48 H 0.00 0.11 0.12 -0.55 8.43 8.12 1o1d41 GLY 48 HA2 0.01 0.12 0.73 -0.51 4.01 4.36 1o1d41 GLY 48 HA3 -0.00 0.05 0.34 -0.51 4.01 3.89 1o1d41 GLN 49 H 0.00 0.09 0.11 -0.55 8.47 8.13 1o1d41 GLN 49 HA 0.01 0.13 0.60 -0.75 4.36 4.35 1o1d41 GLN 49 HB2 -0.00 -0.05 0.15 -0.04 2.15 2.21 1o1d41 GLN 49 HB3 -0.00 0.04 -0.08 -0.04 2.02 1.94 1o1d41 GLN 49 HG2 0.01 -0.00 0.01 -0.04 2.40 2.38 1o1d41 GLN 49 HG3 0.01 -0.02 0.02 -0.04 2.39 2.35 1o1d41 GLN 49 HE21 0.03 -0.12 0.10 -0.04 6.97 6.93 1o1d41 GLN 49 HE22 0.02 -0.01 -0.03 -0.04 7.69 7.63 1o1d41 LYS 50 H -0.00 0.29 0.25 -0.55 8.42 8.41 1o1d41 LYS 50 HA -0.12 0.09 0.85 -0.75 4.32 4.39 1o1d41 LYS 50 HB2 -0.09 0.01 0.13 -0.04 1.87 1.88 1o1d41 LYS 50 HB3 -0.49 0.02 -0.02 -0.04 1.79 1.25 1o1d41 LYS 50 HG2 -0.16 0.03 -0.06 -0.04 1.46 1.23 1o1d41 LYS 50 HG3 -0.17 -0.01 -0.02 -0.04 1.46 1.22 1o1d41 LYS 50 HD2 -1.34 0.02 0.03 -0.04 1.69 0.35 1o1d41 LYS 50 HD3 -0.42 -0.08 0.13 -0.04 1.68 1.27 1o1d41 LYS 50 HE2 -0.17 -0.01 0.03 -0.04 2.99 2.80 1o1d41 LYS 50 HE3 -0.25 -0.05 0.03 -0.04 2.99 2.68 1o1d41 ASP 51 H -0.11 0.16 0.17 -0.55 8.40 8.08 1o1d41 ASP 51 HA -0.03 0.17 0.67 -0.75 4.63 4.68 1o1d41 ASP 51 HB2 -0.03 0.01 0.09 -0.04 2.71 2.73 1o1d41 ASP 51 HB3 -0.04 0.00 0.07 -0.04 2.70 2.68 1o1d41 SER 52 H -0.21 0.13 -0.01 -0.55 8.46 7.82 1o1d41 SER 52 HA -0.01 0.35 0.93 -0.75 4.49 5.00 1o1d41 SER 52 HB2 -0.05 0.02 -0.49 -0.04 3.95 3.39 1o1d41 SER 52 HB3 -0.09 -0.06 -0.13 -0.04 3.93 3.61 1o1d41 TYR 53 H 0.07 0.60 0.34 -0.55 8.29 8.75 1o1d41 TYR 53 HA -0.06 0.18 0.87 -0.75 4.56 4.80 1o1d41 TYR 53 HB2 -0.05 0.01 -0.13 -0.04 3.06 2.86 1o1d41 TYR 53 HB3 -0.06 -0.11 -0.33 -0.04 2.98 2.44 1o1d41 TYR 53 HD2 -0.03 -0.06 -0.23 -0.04 7.15 6.80 1o1d41 TYR 53 HE2 -0.01 0.01 -0.08 -0.04 6.85 6.73 1o1d41 VAL 54 H -0.04 0.26 0.13 -0.55 8.24 8.05 1o1d41 VAL 54 HA -0.09 0.26 0.93 -0.75 4.13 4.48 1o1d41 VAL 54 HB -0.53 -0.03 0.02 -0.04 2.12 1.55 1o1d41 VAL 54 HG13 -0.09 0.06 0.02 -0.04 0.97 0.92 1o1d41 VAL 54 HG23 -0.06 0.01 -0.27 -0.04 0.95 0.60 1o1d41 GLY 55 H -0.05 0.41 0.19 -0.55 8.43 8.42 1o1d41 GLY 55 HA2 0.14 0.35 0.41 -0.51 4.01 4.39 1o1d41 GLY 55 HA3 0.02 0.05 0.43 -0.51 4.01 3.99 1o1d41 ASP 56 H -0.01 0.24 0.27 -0.55 8.40 8.36 1o1d41 ASP 56 HA -0.00 0.06 0.48 -0.75 4.63 4.42 1o1d41 ASP 56 HB2 -0.00 0.06 0.15 -0.04 2.71 2.87 1o1d41 ASP 56 HB3 0.00 0.03 0.09 -0.04 2.70 2.78 1o1d41 GLU 57 H -0.01 0.28 -0.01 -0.55 8.60 8.31 1o1d41 GLU 57 HA -0.05 0.08 0.47 -0.75 4.29 4.04 1o1d41 GLU 57 HB2 0.09 0.07 0.13 -0.04 2.09 2.34 1o1d41 GLU 57 HB3 0.20 0.02 -0.04 -0.04 1.99 2.12 1o1d41 GLU 57 HG2 0.01 -0.01 0.04 -0.04 2.34 2.34 1o1d41 GLU 57 HG3 0.06 0.03 0.04 -0.04 2.34 2.42 1o1d41 ALA 58 H -0.03 0.19 -0.86 -0.55 8.40 7.15 1o1d41 ALA 58 HA -0.12 0.11 0.23 -0.75 4.34 3.81 1o1d41 ALA 58 HB3 -0.04 0.03 -0.37 -0.04 1.41 0.99 1o1d41 GLN 59 H -0.05 0.27 -0.22 -0.55 8.47 7.92 1o1d41 GLN 59 HA -0.05 0.05 0.41 -0.75 4.36 4.02 1o1d41 GLN 59 HB2 -0.03 0.03 0.09 -0.04 2.15 2.20 1o1d41 GLN 59 HB3 -0.02 0.05 0.18 -0.04 2.02 2.18 1o1d41 GLN 59 HG2 -0.00 -0.02 -0.01 -0.04 2.40 2.33 1o1d41 GLN 59 HG3 -0.01 0.01 -0.06 -0.04 2.39 2.29 1o1d41 GLN 59 HE21 -0.03 -0.00 -0.08 -0.04 6.97 6.82 1o1d41 GLN 59 HE22 -0.06 -0.01 -0.10 -0.04 7.69 7.48 1o1d41 SER 60 H -0.05 0.66 -0.01 -0.55 8.46 8.51 1o1d41 SER 60 HA -0.04 0.01 0.23 -0.75 4.49 3.93 1o1d41 SER 60 HB2 -0.04 -0.02 0.04 -0.04 3.95 3.88 1o1d41 SER 60 HB3 -0.03 -0.01 0.09 -0.04 3.93 3.94 1o1d41 LYS 61 H -0.14 0.34 -0.58 -0.55 8.42 7.49 1o1d41 LYS 61 HA -0.10 0.11 0.69 -0.75 4.32 4.27 1o1d41 LYS 61 HB2 -0.38 0.22 0.04 -0.04 1.87 1.71 1o1d41 LYS 61 HB3 -0.27 -0.09 0.10 -0.04 1.79 1.49 1o1d41 LYS 61 HG2 -0.15 -0.01 -0.08 -0.04 1.46 1.17 1o1d41 LYS 61 HG3 -0.18 -0.06 -0.16 -0.04 1.46 1.02 1o1d41 LYS 61 HD2 -0.61 0.02 -0.04 -0.04 1.69 1.02 1o1d41 LYS 61 HD3 -0.62 -0.02 -0.06 -0.04 1.68 0.93 1o1d41 LYS 61 HE2 -0.01 -0.01 -0.04 -0.04 2.99 2.89 1o1d41 LYS 61 HE3 -0.08 -0.01 -0.05 -0.04 2.99 2.81 1o1d41 ARG 62 H -0.06 0.47 -0.36 -0.55 8.46 7.96 1o1d41 ARG 62 HA -0.06 0.05 0.07 -0.75 4.34 3.65 1o1d41 ARG 62 HB2 -0.02 -0.06 0.06 -0.04 1.90 1.84 1o1d41 ARG 62 HB3 -0.04 0.09 0.16 -0.04 1.80 1.98 1o1d41 ARG 62 HG2 -0.02 0.16 0.10 -0.04 1.67 1.86 1o1d41 ARG 62 HG3 -0.01 -0.08 -0.05 -0.04 1.67 1.48 1o1d41 ARG 62 HD2 0.00 -0.04 0.00 -0.04 3.22 3.14 1o1d41 ARG 62 HD3 -0.01 0.01 0.07 -0.04 3.22 3.25 1o1d41 GLY 63 H -0.03 0.10 -0.27 -0.55 8.43 7.68 1o1d41 GLY 63 HA2 0.00 0.06 0.41 -0.51 4.01 3.96 1o1d41 GLY 63 HA3 -0.01 -0.02 0.26 -0.51 4.01 3.74 1o1d41 ILE 64 H -0.03 0.38 -0.20 -0.55 8.25 7.86 1o1d41 ILE 64 HA 0.07 0.26 1.03 -0.75 4.18 4.78 1o1d41 ILE 64 HB 0.06 -0.06 0.12 -0.04 1.89 1.97 1o1d41 ILE 64 HG12 -0.04 -0.05 -0.02 -0.04 1.49 1.34 1o1d41 ILE 64 HG13 -0.05 0.14 -0.06 -0.04 1.21 1.20 1o1d41 ILE 64 HG23 0.04 -0.01 -0.13 -0.04 0.93 0.79 1o1d41 ILE 64 HD13 -0.01 -0.01 -0.09 -0.04 0.88 0.73 1o1d41 LEU 65 H -0.02 0.42 -0.19 -0.55 8.37 8.03 1o1d41 LEU 65 HA 0.00 0.06 0.81 -0.75 4.35 4.47 1o1d41 LEU 65 HB2 -0.03 0.01 -0.33 -0.04 1.64 1.25 1o1d41 LEU 65 HB3 0.01 -0.13 -0.43 -0.04 1.64 1.05 1o1d41 LEU 65 HG -0.09 0.12 -0.22 -0.04 1.64 1.41 1o1d41 LEU 65 HD13 -0.13 -0.00 -0.26 -0.04 0.93 0.50 1o1d41 LEU 65 HD23 0.00 0.01 -0.35 -0.04 0.89 0.51 1o1d41 THR 66 H -0.01 0.66 0.24 -0.55 8.28 8.62 1o1d41 THR 66 HA -0.01 0.11 0.88 -0.75 4.39 4.61 1o1d41 THR 66 HB -0.01 0.01 0.10 -0.04 4.32 4.38 1o1d41 THR 66 HG23 -0.02 -0.00 -0.03 -0.04 1.22 1.13 1o1d41 LEU 67 H -0.00 0.20 0.12 -0.55 8.37 8.14 1o1d41 LEU 67 HA -0.04 0.08 0.69 -0.75 4.35 4.33 1o1d41 LEU 67 HB2 0.02 0.00 0.09 -0.04 1.64 1.71 1o1d41 LEU 67 HB3 -0.06 -0.04 -0.12 -0.04 1.64 1.38 1o1d41 LEU 67 HG -0.02 0.10 -0.02 -0.04 1.64 1.67 1o1d41 LEU 67 HD13 -0.05 -0.01 -0.11 -0.04 0.93 0.72 1o1d41 LEU 67 HD23 -0.06 0.03 -0.23 -0.04 0.89 0.59 1o1d41 LYS 68 H -0.09 0.28 0.24 -0.55 8.42 8.29 1o1d41 LYS 68 HA 0.05 0.15 0.80 -0.75 4.32 4.57 1o1d41 LYS 68 HB2 -0.04 0.04 0.07 -0.04 1.87 1.90 1o1d41 LYS 68 HB3 -0.02 -0.05 -0.06 -0.04 1.79 1.62 1o1d41 LYS 68 HG2 0.00 0.00 -0.04 -0.04 1.46 1.39 1o1d41 LYS 68 HG3 -0.01 0.05 -0.58 -0.04 1.46 0.88 1o1d41 LYS 68 HD2 -0.02 -0.07 -0.07 -0.04 1.69 1.50 1o1d41 LYS 68 HD3 -0.01 0.02 -0.08 -0.04 1.68 1.56 1o1d41 LYS 68 HE2 -0.03 -0.07 -0.05 -0.04 2.99 2.80 1o1d41 LYS 68 HE3 -0.02 -0.05 -0.07 -0.04 2.99 2.81 1o1d41 TYR 69 H 0.19 0.18 0.08 -0.55 8.29 8.19 1o1d41 TYR 69 HA -0.09 0.38 0.91 -0.75 4.56 5.01 1o1d41 TYR 69 HB2 -0.08 -0.04 0.18 -0.04 3.06 3.08 1o1d41 TYR 69 HB3 -0.10 0.02 0.09 -0.04 2.98 2.95 1o1d41 TYR 69 HD2 -0.07 0.09 0.03 -0.04 7.15 7.16 1o1d41 TYR 69 HE2 -0.05 -0.02 -0.01 -0.04 6.85 6.74 1o1d41 PRO 70 HA -0.13 -0.00 0.41 -0.51 4.44 4.21 1o1d41 PRO 70 HB2 -0.25 0.04 -0.12 -0.04 2.28 1.91 1o1d41 PRO 70 HB3 -0.26 0.04 -0.04 -0.04 2.02 1.72 1o1d41 PRO 70 HG2 -0.18 0.16 -0.20 -0.04 2.03 1.76 1o1d41 PRO 70 HG3 -0.13 -0.04 -0.16 -0.04 2.03 1.66 1o1d41 PRO 70 HD2 -0.15 0.19 0.09 -0.04 3.68 3.77 1o1d41 PRO 70 HD3 -0.14 0.38 0.12 -0.04 3.65 3.97 1o1d41 ILE 71 H -0.07 0.25 -0.36 -0.55 8.25 7.52 1o1d41 ILE 71 HA -0.15 0.25 0.83 -0.75 4.18 4.36 1o1d41 ILE 71 HB -0.08 0.14 -0.00 -0.04 1.89 1.91 1o1d41 ILE 71 HG12 -0.21 -0.00 -0.38 -0.04 1.49 0.86 1o1d41 ILE 71 HG13 -0.23 -0.09 -0.42 -0.04 1.21 0.43 1o1d41 ILE 71 HG23 -0.06 -0.06 -0.60 -0.04 0.93 0.17 1o1d41 ILE 71 HD13 -0.13 0.05 -0.28 -0.04 0.88 0.48 1o1d41 GLU 72 H -0.10 0.37 0.10 -0.55 8.60 8.43 1o1d41 GLU 72 HA -0.21 0.09 0.93 -0.75 4.29 4.35 1o1d41 GLU 72 HB2 -0.07 0.02 0.13 -0.04 2.09 2.12 1o1d41 GLU 72 HB3 -0.08 0.03 0.06 -0.04 1.99 1.96 1o1d41 GLU 72 HG2 -0.15 0.04 -0.06 -0.04 2.34 2.13 1o1d41 GLU 72 HG3 -0.08 0.05 -0.03 -0.04 2.34 2.24 1o1d41 HIS 73 H -0.31 0.18 0.13 -0.55 8.41 7.86 1o1d41 HIS 73 HA -0.03 -0.09 0.18 -0.75 4.63 3.93 1o1d41 HIS 73 HB2 -0.03 0.20 -0.34 -0.04 3.26 3.06 1o1d41 HIS 73 HB3 -0.03 0.00 0.13 -0.04 3.20 3.27 1o1d41 HIS 73 HD2 -0.04 0.04 -0.07 -0.04 6.97 6.85 1o1d41 HIS 73 HE1 -0.06 0.04 0.08 -0.04 7.75 7.77 1o1d41 GLY 74 H -0.00 0.10 -0.39 -0.55 8.43 7.59 1o1d41 GLY 74 HA2 0.03 -0.05 0.17 -0.51 4.01 3.65 1o1d41 GLY 74 HA3 0.08 0.10 0.33 -0.51 4.01 4.02 1o1d41 ILE 75 H 0.03 0.41 -0.73 -0.55 8.25 7.41 1o1d41 ILE 75 HA 0.01 0.08 0.69 -0.75 4.18 4.21 1o1d41 ILE 75 HB 0.02 0.11 0.00 -0.04 1.89 1.99 1o1d41 ILE 75 HG12 0.07 0.09 -0.12 -0.04 1.49 1.49 1o1d41 ILE 75 HG13 0.06 0.04 -0.04 -0.04 1.21 1.22 1o1d41 ILE 75 HG23 0.04 0.03 -0.08 -0.04 0.93 0.88 1o1d41 ILE 75 HD13 0.06 -0.01 -0.12 -0.04 0.88 0.77 1o1d41 ILE 76 H -0.12 0.13 0.08 -0.55 8.25 7.79 1o1d41 ILE 76 HA -0.34 0.09 0.56 -0.75 4.18 3.74 1o1d41 ILE 76 HB -0.93 -0.02 0.11 -0.04 1.89 1.01 1o1d41 ILE 76 HG12 -0.44 0.01 -0.11 -0.04 1.49 0.91 1o1d41 ILE 76 HG13 -0.22 -0.02 -0.09 -0.04 1.21 0.84 1o1d41 ILE 76 HG23 -1.31 -0.01 -0.25 -0.04 0.93 -0.67 1o1d41 ILE 76 HD13 -0.03 0.01 -0.03 -0.04 0.88 0.78 1o1d41 THR 77 H -0.27 0.66 0.47 -0.55 8.28 8.59 1o1d41 THR 77 HA -0.11 0.12 0.76 -0.75 4.39 4.41 1o1d41 THR 77 HB -0.12 0.06 0.12 -0.04 4.32 4.34 1o1d41 THR 77 HG23 -0.05 -0.01 -0.05 -0.04 1.22 1.08 1o1d41 ASN 78 H -0.30 0.37 0.19 -0.55 8.53 8.25 1o1d41 ASN 78 HA -0.09 0.30 1.15 -0.75 4.76 5.37 1o1d41 ASN 78 HB2 -0.07 0.13 -0.05 -0.04 2.88 2.85 1o1d41 ASN 78 HB3 -0.12 -0.03 0.13 -0.04 2.79 2.72 1o1d41 ASN 78 HD21 -0.00 0.08 -0.02 -0.04 7.03 7.04 1o1d41 ASN 78 HD22 -0.04 0.12 -0.04 -0.04 7.74 7.74 1o1d41 TRP 79 H 0.13 0.29 0.04 -0.55 7.97 7.88 1o1d41 TRP 79 HA -0.03 0.07 0.26 -0.75 4.62 4.17 1o1d41 TRP 79 HB2 0.03 0.05 0.04 -0.04 3.23 3.31 1o1d41 TRP 79 HB3 0.07 0.05 0.02 -0.04 3.23 3.32 1o1d41 TRP 79 HD1 0.03 0.04 -0.03 -0.04 7.22 7.22 1o1d41 TRP 79 HE1 0.03 0.08 -0.06 -0.04 10.20 10.21 1o1d41 TRP 79 HE3 0.19 -0.02 -0.06 -0.04 7.59 7.65 1o1d41 TRP 79 HZ2 0.06 0.02 0.03 -0.04 7.44 7.50 1o1d41 TRP 79 HZ3 0.32 0.00 -0.06 -0.04 7.13 7.36 1o1d41 TRP 79 HH2 0.12 0.01 0.03 -0.04 7.19 7.32 1o1d41 ASP 80 H 0.10 0.09 -0.13 -0.55 8.40 7.92 1o1d41 ASP 80 HA 0.10 0.15 0.51 -0.75 4.63 4.64 1o1d41 ASP 80 HB2 0.07 0.08 0.06 -0.04 2.71 2.87 1o1d41 ASP 80 HB3 0.05 -0.06 0.10 -0.04 2.70 2.75 1o1d41 ASP 81 H -0.02 0.07 -0.13 -0.55 8.40 7.77 1o1d41 ASP 81 HA -0.04 0.13 0.51 -0.75 4.63 4.48 1o1d41 ASP 81 HB2 -0.10 0.03 0.00 -0.04 2.71 2.60 1o1d41 ASP 81 HB3 -0.10 0.04 -0.04 -0.04 2.70 2.55 1o1d41 MET 82 H -0.15 0.19 -0.38 -0.55 8.47 7.58 1o1d41 MET 82 HA -0.44 0.07 0.55 -0.75 4.52 3.94 1o1d41 MET 82 HB2 -0.50 0.11 0.02 -0.04 2.15 1.74 1o1d41 MET 82 HB3 -0.40 0.06 0.05 -0.04 2.03 1.70 1o1d41 MET 82 HG2 -0.88 0.00 -0.08 -0.04 2.63 1.63 1o1d41 MET 82 HG3 -1.95 -0.01 -0.12 -0.04 2.56 0.43 1o1d41 MET 82 HE3 -0.76 -0.01 -0.06 -0.04 2.10 1.23 1o1d41 GLU 83 H 0.04 0.43 -0.11 -0.55 8.60 8.42 1o1d41 GLU 83 HA 0.67 0.00 0.26 -0.75 4.29 4.47 1o1d41 GLU 83 HB2 0.37 0.01 0.13 -0.04 2.09 2.55 1o1d41 GLU 83 HB3 0.19 0.14 0.19 -0.04 1.99 2.47 1o1d41 GLU 83 HG2 0.21 0.01 -0.15 -0.04 2.34 2.37 1o1d41 GLU 83 HG3 0.25 -0.01 0.01 -0.04 2.34 2.55 1o1d41 LYS 84 H 0.05 0.26 -0.52 -0.55 8.42 7.65 1o1d41 LYS 84 HA 0.14 0.05 0.40 -0.75 4.32 4.15 1o1d41 LYS 84 HB2 -0.01 0.03 0.07 -0.04 1.87 1.92 1o1d41 LYS 84 HB3 -0.01 -0.00 -0.07 -0.04 1.79 1.67 1o1d41 LYS 84 HG2 -0.01 -0.02 -0.03 -0.04 1.46 1.36 1o1d41 LYS 84 HG3 0.02 0.04 -0.04 -0.04 1.46 1.43 1o1d41 LYS 84 HD2 -0.03 -0.01 -0.08 -0.04 1.69 1.53 1o1d41 LYS 84 HD3 -0.03 -0.00 -0.10 -0.04 1.68 1.50 1o1d41 LYS 84 HE2 -0.01 -0.03 -0.20 -0.04 2.99 2.71 1o1d41 LYS 84 HE3 -0.02 0.02 -0.12 -0.04 2.99 2.83 1o1d41 ILE 85 H -0.11 0.37 -0.12 -0.55 8.25 7.84 1o1d41 ILE 85 HA 0.08 -0.02 0.37 -0.75 4.18 3.87 1o1d41 ILE 85 HB -0.37 0.06 0.14 -0.04 1.89 1.68 1o1d41 ILE 85 HG12 -0.05 -0.01 0.05 -0.04 1.49 1.43 1o1d41 ILE 85 HG13 -0.14 0.21 0.13 -0.04 1.21 1.37 1o1d41 ILE 85 HG23 -0.06 -0.02 -0.06 -0.04 0.93 0.75 1o1d41 ILE 85 HD13 -0.19 -0.04 -0.10 -0.04 0.88 0.52 1o1d41 TRP 86 H -0.08 0.54 -0.19 -0.55 7.97 7.69 1o1d41 TRP 86 HA -0.34 -0.01 0.29 -0.75 4.62 3.81 1o1d41 TRP 86 HB2 0.14 0.08 0.08 -0.04 3.23 3.49 1o1d41 TRP 86 HB3 -0.71 0.02 -0.05 -0.04 3.23 2.45 1o1d41 TRP 86 HD1 -0.28 -0.02 -0.08 -0.04 7.22 6.79 1o1d41 TRP 86 HE1 -0.06 -0.03 -0.08 -0.04 10.20 9.98 1o1d41 TRP 86 HE3 0.44 0.03 -0.13 -0.04 7.59 7.89 1o1d41 TRP 86 HZ2 0.05 -0.00 -0.04 -0.04 7.44 7.40 1o1d41 TRP 86 HZ3 0.37 -0.02 -0.08 -0.04 7.13 7.36 1o1d41 TRP 86 HH2 0.30 -0.04 -0.04 -0.04 7.19 7.37 1o1d41 HIS 87 H 0.50 0.64 -0.13 -0.55 8.41 8.88 1o1d41 HIS 87 HA 0.50 0.02 0.28 -0.75 4.63 4.68 1o1d41 HIS 87 HB2 0.50 0.10 0.13 -0.04 3.26 3.96 1o1d41 HIS 87 HB3 0.29 0.09 0.17 -0.04 3.20 3.71 1o1d41 HIS 87 HD2 0.26 -0.03 -0.39 -0.04 6.97 6.76 1o1d41 HIS 87 HE1 -0.06 0.02 -0.02 -0.04 7.75 7.65 1o1d41 HIS 88 H 0.38 0.57 -0.14 -0.55 8.41 8.67 1o1d41 HIS 88 HA 0.19 -0.02 0.44 -0.75 4.63 4.49 1o1d41 HIS 88 HB2 0.11 0.05 0.10 -0.04 3.26 3.47 1o1d41 HIS 88 HB3 0.12 0.20 0.14 -0.04 3.20 3.61 1o1d41 HIS 88 HD2 -0.47 0.03 -0.17 -0.04 6.97 6.32 1o1d41 HIS 88 HE1 -0.08 0.01 0.01 -0.04 7.75 7.65 1o1d41 THR 89 H 0.09 0.51 -0.25 -0.55 8.28 8.08 1o1d41 THR 89 HA 0.03 -0.08 0.17 -0.75 4.39 3.75 1o1d41 THR 89 HB -0.38 0.08 0.05 -0.04 4.32 4.02 1o1d41 THR 89 HG23 0.11 -0.03 -0.11 -0.04 1.22 1.15 1o1d41 PHE 90 H -0.44 0.56 -0.02 -0.55 8.34 7.89 1o1d41 PHE 90 HA -0.22 0.01 0.41 -0.75 4.62 4.06 1o1d41 PHE 90 HB2 -0.68 0.02 0.16 -0.04 3.15 2.61 1o1d41 PHE 90 HB3 -0.54 0.07 -0.04 -0.04 3.06 2.52 1o1d41 PHE 90 HD2 -0.43 -0.01 -0.07 -0.04 7.28 6.73 1o1d41 PHE 90 HE2 -1.23 -0.03 -0.08 -0.04 7.38 6.00 1o1d41 PHE 90 HZ -0.68 -0.04 -0.06 -0.04 7.32 6.50 1o1d41 TYR 91 H 0.07 0.62 0.04 -0.55 8.29 8.46 1o1d41 TYR 91 HA 0.02 0.23 -0.00 -0.75 4.56 4.05 1o1d41 TYR 91 HB2 -0.02 0.06 0.08 -0.04 3.06 3.14 1o1d41 TYR 91 HB3 0.01 -0.04 -0.02 -0.04 2.98 2.89 1o1d41 TYR 91 HD2 -0.39 0.08 0.04 -0.04 7.15 6.84 1o1d41 TYR 91 HE2 -0.05 -0.03 0.04 -0.04 6.85 6.76 1o1d41 ASN 92 H -0.07 0.43 -0.04 -0.55 8.53 8.31 1o1d41 ASN 92 HA -0.02 0.20 0.90 -0.75 4.76 5.09 1o1d41 ASN 92 HB2 -0.64 -0.00 0.15 -0.04 2.88 2.35 1o1d41 ASN 92 HB3 -0.12 -0.04 0.07 -0.04 2.79 2.66 1o1d41 ASN 92 HD21 0.28 -0.02 -0.05 -0.04 7.03 7.20 1o1d41 ASN 92 HD22 -0.09 -0.07 0.11 -0.04 7.74 7.65 1o1d41 GLU 93 H -0.32 0.43 0.13 -0.55 8.60 8.30 1o1d41 GLU 93 HA -0.17 0.04 0.36 -0.75 4.29 3.77 1o1d41 GLU 93 HB2 -0.13 0.18 0.23 -0.04 2.09 2.33 1o1d41 GLU 93 HB3 -0.10 -0.05 -0.03 -0.04 1.99 1.77 1o1d41 GLU 93 HG2 -0.75 0.02 -0.06 -0.04 2.34 1.50 1o1d41 GLU 93 HG3 -0.73 -0.07 -0.12 -0.04 2.34 1.38 1o1d41 LEU 94 H -0.05 0.60 0.09 -0.55 8.37 8.47 1o1d41 LEU 94 HA 0.05 0.10 0.61 -0.75 4.35 4.35 1o1d41 LEU 94 HB2 -0.04 0.10 0.11 -0.04 1.64 1.77 1o1d41 LEU 94 HB3 -0.06 -0.02 0.06 -0.04 1.64 1.58 1o1d41 LEU 94 HG -0.06 0.06 -0.06 -0.04 1.64 1.54 1o1d41 LEU 94 HD13 -0.32 -0.03 -0.06 -0.04 0.93 0.48 1o1d41 LEU 94 HD23 -0.14 -0.03 -0.24 -0.04 0.89 0.44 1o1d41 ARG 95 H 0.00 0.03 -0.53 -0.55 8.46 7.40 1o1d41 ARG 95 HA 0.06 0.24 0.14 -0.75 4.34 4.02 1o1d41 ARG 95 HB2 0.05 0.11 -0.28 -0.04 1.90 1.74 1o1d41 ARG 95 HB3 0.05 -0.10 0.15 -0.04 1.80 1.86 1o1d41 ARG 95 HG2 0.02 -0.02 0.03 -0.04 1.67 1.66 1o1d41 ARG 95 HG3 0.01 0.20 -0.24 -0.04 1.67 1.60 1o1d41 ARG 95 HD2 0.03 0.00 -0.09 -0.04 3.22 3.12 1o1d41 ARG 95 HD3 0.03 -0.05 -0.01 -0.04 3.22 3.15 1o1d41 VAL 96 H -0.01 0.18 -0.36 -0.55 8.24 7.50 1o1d41 VAL 96 HA 0.04 0.12 0.66 -0.75 4.13 4.19 1o1d41 VAL 96 HB -0.27 0.06 -0.06 -0.04 2.12 1.81 1o1d41 VAL 96 HG13 0.11 0.06 -0.13 -0.04 0.97 0.98 1o1d41 VAL 96 HG23 -0.20 -0.03 -0.18 -0.04 0.95 0.50 1o1d41 ALA 97 H 0.06 0.15 0.10 -0.55 8.40 8.17 1o1d41 ALA 97 HA -0.04 0.18 0.77 -0.75 4.34 4.50 1o1d41 ALA 97 HB3 0.06 -0.00 0.08 -0.04 1.41 1.51 1o1d41 PRO 98 HA -0.38 0.11 0.53 -0.51 4.44 4.18 1o1d41 PRO 98 HB2 -0.68 0.07 -0.05 -0.04 2.28 1.57 1o1d41 PRO 98 HB3 -1.76 -0.05 0.04 -0.04 2.02 0.21 1o1d41 PRO 98 HG2 -0.14 0.23 0.10 -0.04 2.03 2.18 1o1d41 PRO 98 HG3 -0.39 -0.03 0.07 -0.04 2.03 1.64 1o1d41 PRO 98 HD2 -0.23 0.07 0.22 -0.04 3.68 3.69 1o1d41 PRO 98 HD3 -0.81 0.17 0.05 -0.04 3.65 3.02 1o1d41 GLU 99 H -0.06 0.05 -0.17 -0.55 8.60 7.87 1o1d41 GLU 99 HA -0.05 0.34 0.37 -0.75 4.29 4.20 1o1d41 GLU 99 HB2 -0.00 -0.07 0.18 -0.04 2.09 2.16 1o1d41 GLU 99 HB3 0.02 0.18 0.17 -0.04 1.99 2.32 1o1d41 GLU 99 HG2 0.02 -0.07 -0.06 -0.04 2.34 2.18 1o1d41 GLU 99 HG3 0.03 -0.05 -0.01 -0.04 2.34 2.27 1o1d41 GLU 100 H -0.02 0.19 -0.55 -0.55 8.60 7.68 1o1d41 GLU 100 HA -0.11 0.17 0.67 -0.75 4.29 4.27 1o1d41 GLU 100 HB2 -0.14 -0.03 0.21 -0.04 2.09 2.10 1o1d41 GLU 100 HB3 -0.07 -0.06 -0.06 -0.04 1.99 1.77 1o1d41 GLU 100 HG2 -0.42 0.09 -0.05 -0.04 2.34 1.92 1o1d41 GLU 100 HG3 -0.14 -0.06 0.05 -0.04 2.34 2.15 1o1d41 HIS 101 H -0.05 0.61 0.14 -0.55 8.41 8.57 1o1d41 HIS 101 HA -0.11 0.29 1.30 -0.75 4.63 5.35 1o1d41 HIS 101 HB2 -0.18 -0.10 0.18 -0.04 3.26 3.11 1o1d41 HIS 101 HB3 -0.10 0.17 0.06 -0.04 3.20 3.30 1o1d41 HIS 101 HD2 -0.09 0.24 -0.01 -0.04 6.97 7.06 1o1d41 HIS 101 HE1 0.09 -0.06 -0.04 -0.04 7.75 7.70 1o1d41 PRO 102 HA -0.36 0.14 0.63 -0.51 4.44 4.34 1o1d41 PRO 102 HB2 -1.10 -0.01 -0.02 -0.04 2.28 1.11 1o1d41 PRO 102 HB3 -1.41 -0.04 -0.02 -0.04 2.02 0.51 1o1d41 PRO 102 HG2 -0.48 0.01 0.01 -0.04 2.03 1.53 1o1d41 PRO 102 HG3 -0.43 -0.02 -0.01 -0.04 2.03 1.53 1o1d41 PRO 102 HD2 -0.13 0.20 -0.17 -0.04 3.68 3.53 1o1d41 PRO 102 HD3 -0.20 0.21 0.21 -0.04 3.65 3.82 1o1d41 THR 103 H -0.09 0.49 0.38 -0.55 8.28 8.51 1o1d41 THR 103 HA 0.05 0.13 0.96 -0.75 4.39 4.77 1o1d41 THR 103 HB -0.09 -0.08 0.21 -0.04 4.32 4.32 1o1d41 THR 103 HG23 -0.02 -0.04 -0.18 -0.04 1.22 0.95 1o1d41 LEU 104 H 0.20 0.80 0.28 -0.55 8.37 9.10 1o1d41 LEU 104 HA 0.30 0.14 0.94 -0.75 4.35 4.97 1o1d41 LEU 104 HB2 0.08 0.02 0.03 -0.04 1.64 1.73 1o1d41 LEU 104 HB3 -0.01 -0.03 0.16 -0.04 1.64 1.73 1o1d41 LEU 104 HG 0.13 0.10 -0.04 -0.04 1.64 1.78 1o1d41 LEU 104 HD13 -0.32 0.00 -0.10 -0.04 0.93 0.47 1o1d41 LEU 104 HD23 -0.07 -0.06 -0.36 -0.04 0.89 0.35 1o1d41 LEU 105 H 0.08 0.69 0.44 -0.55 8.37 9.04 1o1d41 LEU 105 HA 0.04 0.27 0.94 -0.75 4.35 4.84 1o1d41 LEU 105 HB2 0.00 0.01 0.09 -0.04 1.64 1.70 1o1d41 LEU 105 HB3 0.05 -0.02 0.14 -0.04 1.64 1.77 1o1d41 LEU 105 HG -0.07 0.04 -0.22 -0.04 1.64 1.35 1o1d41 LEU 105 HD13 -0.22 -0.02 -0.06 -0.04 0.93 0.60 1o1d41 LEU 105 HD23 -0.14 0.00 -0.04 -0.04 0.89 0.68 1o1d41 THR 106 H 0.08 0.20 0.34 -0.55 8.28 8.35 1o1d41 THR 106 HA 0.02 0.33 1.12 -0.75 4.39 5.11 1o1d41 THR 106 HB 0.02 0.01 0.06 -0.04 4.32 4.37 1o1d41 THR 106 HG23 0.01 0.02 -0.26 -0.04 1.22 0.95 1o1d41 GLU 107 H 0.01 0.59 0.27 -0.55 8.60 8.93 1o1d41 GLU 107 HA 0.06 0.18 0.78 -0.75 4.29 4.55 1o1d41 GLU 107 HB2 0.07 -0.10 0.14 -0.04 2.09 2.15 1o1d41 GLU 107 HB3 0.06 0.02 -0.11 -0.04 1.99 1.93 1o1d41 GLU 107 HG2 -0.00 0.07 -0.22 -0.04 2.34 2.14 1o1d41 GLU 107 HG3 0.00 0.07 -0.33 -0.04 2.34 2.04 1o1d41 ALA 108 H 0.03 0.14 0.13 -0.55 8.40 8.16 1o1d41 ALA 108 HA -0.04 0.07 0.70 -0.75 4.34 4.31 1o1d41 ALA 108 HB3 0.03 0.03 0.01 -0.04 1.41 1.43 1o1d41 PRO 109 HA -0.14 0.07 0.46 -0.51 4.44 4.33 1o1d41 PRO 109 HB2 -0.60 -0.00 0.07 -0.04 2.28 1.70 1o1d41 PRO 109 HB3 -0.27 0.12 -0.01 -0.04 2.02 1.82 1o1d41 PRO 109 HG2 -0.70 0.05 0.01 -0.04 2.03 1.35 1o1d41 PRO 109 HG3 -0.25 -0.01 0.05 -0.04 2.03 1.78 1o1d41 PRO 109 HD2 -0.38 0.12 0.17 -0.04 3.68 3.55 1o1d41 PRO 109 HD3 -0.17 0.02 0.16 -0.04 3.65 3.62 1o1d41 LEU 110 H -0.00 0.10 -0.25 -0.55 8.37 7.67 1o1d41 LEU 110 HA 0.00 0.27 0.86 -0.75 4.35 4.72 1o1d41 LEU 110 HB2 0.04 -0.05 0.07 -0.04 1.64 1.66 1o1d41 LEU 110 HB3 0.02 0.03 0.10 -0.04 1.64 1.76 1o1d41 LEU 110 HG -0.02 -0.16 -0.38 -0.04 1.64 1.05 1o1d41 LEU 110 HD13 0.05 0.01 -0.07 -0.04 0.93 0.88 1o1d41 LEU 110 HD23 -0.01 0.06 -0.01 -0.04 0.89 0.88 1o1d41 ASN 111 H 0.02 0.40 -0.45 -0.55 8.53 7.95 1o1d41 ASN 111 HA 0.06 -0.00 0.34 -0.75 4.76 4.40 1o1d41 ASN 111 HB2 0.04 -0.00 0.09 -0.04 2.88 2.97 1o1d41 ASN 111 HB3 0.06 0.06 0.04 -0.04 2.79 2.91 1o1d41 ASN 111 HD21 0.17 -0.04 -0.10 -0.04 7.03 7.03 1o1d41 ASN 111 HD22 0.10 0.06 -0.06 -0.04 7.74 7.80 1o1d41 PRO 112 HA 0.06 0.10 0.56 -0.51 4.44 4.64 1o1d41 PRO 112 HB2 0.10 -0.12 0.15 -0.04 2.28 2.37 1o1d41 PRO 112 HB3 0.06 0.04 0.13 -0.04 2.02 2.21 1o1d41 PRO 112 HG2 0.08 0.04 0.11 -0.04 2.03 2.21 1o1d41 PRO 112 HG3 0.06 0.15 0.13 -0.04 2.03 2.33 1o1d41 PRO 112 HD2 0.10 -0.00 0.24 -0.04 3.68 3.97 1o1d41 PRO 112 HD3 0.07 0.27 0.26 -0.04 3.65 4.21 1o1d41 LYS 113 H 0.04 0.22 0.20 -0.55 8.42 8.33 1o1d41 LYS 113 HA 0.03 0.17 0.34 -0.75 4.32 4.12 1o1d41 LYS 113 HB2 -0.13 -0.07 0.11 -0.04 1.87 1.74 1o1d41 LYS 113 HB3 -0.69 0.04 0.04 -0.04 1.79 1.13 1o1d41 LYS 113 HG2 0.27 0.12 0.09 -0.04 1.46 1.89 1o1d41 LYS 113 HG3 0.06 -0.02 0.11 -0.04 1.46 1.57 1o1d41 LYS 113 HD2 0.28 0.04 0.01 -0.04 1.69 1.98 1o1d41 LYS 113 HD3 0.13 0.04 0.03 -0.04 1.68 1.83 1o1d41 LYS 113 HE2 -0.08 -0.05 -0.01 -0.04 2.99 2.80 1o1d41 LYS 113 HE3 0.02 0.02 -0.01 -0.04 2.99 2.99 1o1d41 ALA 114 H -0.03 0.08 -0.36 -0.55 8.40 7.53 1o1d41 ALA 114 HA -0.10 0.10 0.34 -0.75 4.34 3.92 1o1d41 ALA 114 HB3 -0.02 0.02 0.00 -0.04 1.41 1.38 1o1d41 ASN 115 H 0.08 0.50 -0.13 -0.55 8.53 8.44 1o1d41 ASN 115 HA 0.13 0.06 0.59 -0.75 4.76 4.79 1o1d41 ASN 115 HB2 0.21 0.19 0.09 -0.04 2.88 3.33 1o1d41 ASN 115 HB3 0.47 -0.06 -0.02 -0.04 2.79 3.14 1o1d41 ASN 115 HD21 0.21 0.11 0.06 -0.04 7.03 7.37 1o1d41 ASN 115 HD22 0.23 -0.13 0.08 -0.04 7.74 7.88 1o1d41 ARG 116 H 0.10 0.37 -0.15 -0.55 8.46 8.22 1o1d41 ARG 116 HA 0.14 0.00 0.29 -0.75 4.34 4.01 1o1d41 ARG 116 HB2 0.14 0.00 0.01 -0.04 1.90 2.00 1o1d41 ARG 116 HB3 0.20 0.14 0.08 -0.04 1.80 2.19 1o1d41 ARG 116 HG2 0.09 -0.04 -0.16 -0.04 1.67 1.52 1o1d41 ARG 116 HG3 0.06 -0.08 -0.05 -0.04 1.67 1.57 1o1d41 ARG 116 HD2 0.21 0.05 0.04 -0.04 3.22 3.48 1o1d41 ARG 116 HD3 0.04 0.17 -0.06 -0.04 3.22 3.33 1o1d41 GLU 117 H -0.01 0.46 -0.16 -0.55 8.60 8.35 1o1d41 GLU 117 HA 0.06 0.11 0.43 -0.75 4.29 4.13 1o1d41 GLU 117 HB2 -0.06 0.10 0.05 -0.04 2.09 2.14 1o1d41 GLU 117 HB3 0.01 -0.08 -0.03 -0.04 1.99 1.84 1o1d41 GLU 117 HG2 0.06 0.07 -0.23 -0.04 2.34 2.19 1o1d41 GLU 117 HG3 -0.16 0.25 0.03 -0.04 2.34 2.41 1o1d41 LYS 118 H -0.10 0.27 -0.37 -0.55 8.42 7.67 1o1d41 LYS 118 HA -0.19 0.03 0.48 -0.75 4.32 3.88 1o1d41 LYS 118 HB2 -0.50 0.13 0.19 -0.04 1.87 1.65 1o1d41 LYS 118 HB3 -0.95 0.04 0.22 -0.04 1.79 1.06 1o1d41 LYS 118 HG2 -1.91 -0.03 -0.01 -0.04 1.46 -0.54 1o1d41 LYS 118 HG3 -0.99 -0.05 -0.16 -0.04 1.46 0.21 1o1d41 LYS 118 HD2 -0.27 -0.05 0.07 -0.04 1.69 1.40 1o1d41 LYS 118 HD3 -0.34 0.04 0.03 -0.04 1.68 1.37 1o1d41 LYS 118 HE2 -0.22 0.03 -0.01 -0.04 2.99 2.75 1o1d41 LYS 118 HE3 -0.56 -0.01 -0.02 -0.04 2.99 2.36 1o1d41 MET 119 H 0.11 0.71 0.04 -0.55 8.47 8.79 1o1d41 MET 119 HA 0.33 -0.01 0.47 -0.75 4.52 4.55 1o1d41 MET 119 HB2 0.28 -0.03 0.06 -0.04 2.15 2.43 1o1d41 MET 119 HB3 0.74 -0.04 0.08 -0.04 2.03 2.77 1o1d41 MET 119 HG2 0.16 0.21 0.07 -0.04 2.63 3.03 1o1d41 MET 119 HG3 0.09 -0.00 -0.19 -0.04 2.56 2.41 1o1d41 MET 119 HE3 0.20 0.03 -0.08 -0.04 2.10 2.21 1o1d41 THR 120 H 0.01 0.30 -0.65 -0.55 8.28 7.39 1o1d41 THR 120 HA -0.17 0.05 0.57 -0.75 4.39 4.08 1o1d41 THR 120 HB 0.03 0.14 0.16 -0.04 4.32 4.61 1o1d41 THR 120 HG23 0.02 -0.02 -0.10 -0.04 1.22 1.08 1o1d41 GLN 121 H -0.00 0.56 0.01 -0.55 8.47 8.49 1o1d41 GLN 121 HA 0.07 0.00 0.43 -0.75 4.36 4.12 1o1d41 GLN 121 HB2 0.06 0.05 0.19 -0.04 2.15 2.41 1o1d41 GLN 121 HB3 -0.03 0.21 0.30 -0.04 2.02 2.45 1o1d41 GLN 121 HG2 0.10 -0.02 0.04 -0.04 2.40 2.48 1o1d41 GLN 121 HG3 0.02 -0.02 0.03 -0.04 2.39 2.37 1o1d41 GLN 121 HE21 0.03 -0.01 -0.13 -0.04 6.97 6.82 1o1d41 GLN 121 HE22 0.06 0.00 -0.10 -0.04 7.69 7.62 1o1d41 ILE 122 H 0.04 0.45 -0.21 -0.55 8.25 7.99 1o1d41 ILE 122 HA 0.06 0.01 0.33 -0.75 4.18 3.83 1o1d41 ILE 122 HB 0.29 0.04 0.08 -0.04 1.89 2.25 1o1d41 ILE 122 HG12 0.16 -0.01 -0.03 -0.04 1.49 1.57 1o1d41 ILE 122 HG13 0.06 0.03 -0.02 -0.04 1.21 1.24 1o1d41 ILE 122 HG23 0.41 -0.01 -0.09 -0.04 0.93 1.21 1o1d41 ILE 122 HD13 0.39 -0.02 -0.09 -0.04 0.88 1.12 1o1d41 MET 123 H -0.07 0.45 -0.30 -0.55 8.47 8.01 1o1d41 MET 123 HA 0.13 0.01 0.40 -0.75 4.52 4.30 1o1d41 MET 123 HB2 -0.38 0.06 0.26 -0.04 2.15 2.05 1o1d41 MET 123 HB3 -0.45 -0.00 -0.00 -0.04 2.03 1.54 1o1d41 MET 123 HG2 -0.38 0.15 0.11 -0.04 2.63 2.46 1o1d41 MET 123 HG3 -0.35 -0.04 0.01 -0.04 2.56 2.15 1o1d41 MET 123 HE3 -1.39 -0.03 -0.08 -0.04 2.10 0.56 1o1d41 PHE 124 H -0.22 0.63 -0.03 -0.55 8.34 8.16 1o1d41 PHE 124 HA -0.05 0.05 0.32 -0.75 4.62 4.19 1o1d41 PHE 124 HB2 -0.60 0.08 0.06 -0.04 3.15 2.65 1o1d41 PHE 124 HB3 -0.11 -0.01 -0.08 -0.04 3.06 2.82 1o1d41 PHE 124 HD2 -0.47 0.09 -0.10 -0.04 7.28 6.77 1o1d41 PHE 124 HE2 -0.06 0.04 -0.29 -0.04 7.38 7.03 1o1d41 PHE 124 HZ 0.04 0.37 -0.12 -0.04 7.32 7.57 1o1d41 GLU 125 H 0.08 0.61 -0.02 -0.55 8.60 8.73 1o1d41 GLU 125 HA 0.13 0.16 0.66 -0.75 4.29 4.49 1o1d41 GLU 125 HB2 0.10 0.18 0.11 -0.04 2.09 2.43 1o1d41 GLU 125 HB3 0.09 -0.06 0.03 -0.04 1.99 2.01 1o1d41 GLU 125 HG2 0.22 0.01 -0.02 -0.04 2.34 2.51 1o1d41 GLU 125 HG3 0.34 -0.03 0.02 -0.04 2.34 2.63 1o1d41 THR 126 H -0.00 0.37 -0.01 -0.55 8.28 8.09 1o1d41 THR 126 HA -0.04 0.25 1.11 -0.75 4.39 4.96 1o1d41 THR 126 HB -0.18 -0.03 0.08 -0.04 4.32 4.15 1o1d41 THR 126 HG23 -0.02 -0.02 -0.06 -0.04 1.22 1.07 1o1d41 PHE 127 H 0.08 0.37 0.05 -0.55 8.34 8.29 1o1d41 PHE 127 HA 0.08 0.17 0.94 -0.75 4.62 5.05 1o1d41 PHE 127 HB2 -0.06 0.17 0.16 -0.04 3.15 3.38 1o1d41 PHE 127 HB3 -0.16 -0.05 0.01 -0.04 3.06 2.82 1o1d41 PHE 127 HD2 0.13 0.05 -0.05 -0.04 7.28 7.37 1o1d41 PHE 127 HE2 0.47 -0.07 -0.07 -0.04 7.38 7.67 1o1d41 PHE 127 HZ 0.49 0.06 0.03 -0.04 7.32 7.85 1o1d41 ASN 128 H 0.11 0.14 -0.15 -0.55 8.53 8.09 1o1d41 ASN 128 HA 0.13 0.18 0.34 -0.75 4.76 4.65 1o1d41 ASN 128 HB2 0.07 0.02 -0.21 -0.04 2.88 2.73 1o1d41 ASN 128 HB3 0.07 0.09 -0.63 -0.04 2.79 2.28 1o1d41 ASN 128 HD21 0.03 -0.05 0.01 -0.04 7.03 6.99 1o1d41 ASN 128 HD22 0.05 -0.01 -0.05 -0.04 7.74 7.69 1o1d41 VAL 129 H 0.00 0.09 -0.21 -0.55 8.24 7.58 1o1d41 VAL 129 HA -0.09 0.28 0.42 -0.75 4.13 3.98 1o1d41 VAL 129 HB -0.17 0.16 0.07 -0.04 2.12 2.14 1o1d41 VAL 129 HG13 -0.29 0.01 -0.08 -0.04 0.97 0.56 1o1d41 VAL 129 HG23 -0.32 -0.04 -0.26 -0.04 0.95 0.30 1o1d41 PRO 130 HA 0.04 0.02 0.46 -0.51 4.44 4.44 1o1d41 PRO 130 HB2 -0.10 -0.05 -0.07 -0.04 2.28 2.02 1o1d41 PRO 130 HB3 -0.06 0.06 0.02 -0.04 2.02 1.99 1o1d41 PRO 130 HG2 -0.18 -0.05 -0.31 -0.04 2.03 1.45 1o1d41 PRO 130 HG3 -0.15 0.08 -0.43 -0.04 2.03 1.50 1o1d41 PRO 130 HD2 -0.11 0.41 0.14 -0.04 3.68 4.08 1o1d41 PRO 130 HD3 -0.07 0.22 -0.22 -0.04 3.65 3.55 1o1d41 ALA 131 H -0.08 0.33 -0.07 -0.55 8.40 8.03 1o1d41 ALA 131 HA 0.40 0.21 0.72 -0.75 4.34 4.91 1o1d41 ALA 131 HB3 -0.06 -0.01 -0.22 -0.04 1.41 1.07 1o1d41 MET 132 H 0.37 0.53 0.28 -0.55 8.47 9.10 1o1d41 MET 132 HA 0.36 0.18 0.61 -0.75 4.52 4.92 1o1d41 MET 132 HB2 -0.04 -0.06 0.26 -0.04 2.15 2.27 1o1d41 MET 132 HB3 -0.20 0.06 0.08 -0.04 2.03 1.93 1o1d41 MET 132 HG2 -0.93 -0.04 -0.09 -0.04 2.63 1.53 1o1d41 MET 132 HG3 -0.73 0.02 -0.08 -0.04 2.56 1.72 1o1d41 MET 132 HE3 -0.19 0.01 -0.08 -0.04 2.10 1.80 1o1d41 TYR 133 H 0.23 0.38 0.32 -0.55 8.29 8.66 1o1d41 TYR 133 HA 0.09 0.09 0.61 -0.75 4.56 4.59 1o1d41 TYR 133 HB2 -0.04 0.09 -0.24 -0.04 3.06 2.83 1o1d41 TYR 133 HB3 -0.01 -0.06 -0.06 -0.04 2.98 2.80 1o1d41 TYR 133 HD2 -0.07 0.02 -0.13 -0.04 7.15 6.93 1o1d41 TYR 133 HE2 -0.07 -0.01 -0.08 -0.04 6.85 6.65 1o1d41 VAL 134 H -0.51 0.29 0.10 -0.55 8.24 7.56 1o1d41 VAL 134 HA -0.05 0.19 0.80 -0.75 4.13 4.31 1o1d41 VAL 134 HB -0.14 0.07 0.10 -0.04 2.12 2.11 1o1d41 VAL 134 HG13 -0.01 -0.02 -0.27 -0.04 0.97 0.63 1o1d41 VAL 134 HG23 -0.01 -0.02 -0.18 -0.04 0.95 0.70 1o1d41 ALA 135 H -0.01 0.60 0.24 -0.55 8.40 8.68 1o1d41 ALA 135 HA -0.08 0.20 0.90 -0.75 4.34 4.61 1o1d41 ALA 135 HB3 0.05 0.01 -0.00 -0.04 1.41 1.43 1o1d41 ILE 136 H -0.03 0.18 0.13 -0.55 8.25 7.98 1o1d41 ILE 136 HA -0.03 0.17 0.59 -0.75 4.18 4.15 1o1d41 ILE 136 HB -0.04 -0.03 0.10 -0.04 1.89 1.87 1o1d41 ILE 136 HG12 -0.04 0.10 -0.09 -0.04 1.49 1.41 1o1d41 ILE 136 HG13 -0.04 0.00 -0.14 -0.04 1.21 0.99 1o1d41 ILE 136 HG23 -0.08 -0.06 -0.18 -0.04 0.93 0.57 1o1d41 ILE 136 HD13 -0.05 0.02 0.04 -0.04 0.88 0.86 1o1d41 GLN 137 H -0.03 0.47 0.22 -0.55 8.47 8.58 1o1d41 GLN 137 HA 0.00 0.10 0.09 -0.75 4.36 3.80 1o1d41 GLN 137 HB2 -0.03 -0.06 0.15 -0.04 2.15 2.17 1o1d41 GLN 137 HB3 0.01 -0.06 -0.07 -0.04 2.02 1.85 1o1d41 GLN 137 HG2 0.03 -0.04 -0.07 -0.04 2.40 2.27 1o1d41 GLN 137 HG3 0.01 0.27 0.07 -0.04 2.39 2.70 1o1d41 GLN 137 HE21 0.04 -0.06 -0.07 -0.04 6.97 6.83 1o1d41 GLN 137 HE22 0.03 -0.07 -0.09 -0.04 7.69 7.52 1o1d41 ALA 138 H -0.06 0.14 -0.03 -0.55 8.40 7.91 1o1d41 ALA 138 HA -0.01 0.01 0.30 -0.75 4.34 3.89 1o1d41 ALA 138 HB3 -0.05 0.03 0.01 -0.04 1.41 1.37 1o1d41 VAL 139 H -0.03 0.11 -0.58 -0.55 8.24 7.19 1o1d41 VAL 139 HA -0.00 0.08 0.31 -0.75 4.13 3.76 1o1d41 VAL 139 HB -0.02 0.18 0.09 -0.04 2.12 2.32 1o1d41 VAL 139 HG13 -0.03 0.03 -0.06 -0.04 0.97 0.87 1o1d41 VAL 139 HG23 -0.05 -0.02 -0.04 -0.04 0.95 0.80 1o1d41 LEU 140 H 0.00 0.45 -0.11 -0.55 8.37 8.17 1o1d41 LEU 140 HA 0.08 0.09 0.36 -0.75 4.35 4.13 1o1d41 LEU 140 HB2 0.01 -0.01 0.05 -0.04 1.64 1.65 1o1d41 LEU 140 HB3 0.01 -0.00 -0.04 -0.04 1.64 1.57 1o1d41 LEU 140 HG -0.01 0.08 -0.12 -0.04 1.64 1.54 1o1d41 LEU 140 HD13 -0.04 -0.01 -0.17 -0.04 0.93 0.66 1o1d41 LEU 140 HD23 -0.06 0.00 -0.28 -0.04 0.89 0.51 1o1d41 SER 141 H 0.03 0.33 -0.30 -0.55 8.46 7.97 1o1d41 SER 141 HA 0.03 -0.01 0.10 -0.75 4.49 3.86 1o1d41 SER 141 HB2 0.02 0.06 0.03 -0.04 3.95 4.01 1o1d41 SER 141 HB3 0.02 0.06 -0.18 -0.04 3.93 3.79 1o1d41 LEU 142 H 0.03 0.55 -0.26 -0.55 8.37 8.14 1o1d41 LEU 142 HA 0.01 -0.01 0.05 -0.75 4.35 3.64 1o1d41 LEU 142 HB2 0.02 0.02 -0.06 -0.04 1.64 1.58 1o1d41 LEU 142 HB3 0.05 0.13 -0.08 -0.04 1.64 1.70 1o1d41 LEU 142 HG 0.02 0.04 -0.52 -0.04 1.64 1.14 1o1d41 LEU 142 HD13 0.00 -0.01 -0.27 -0.04 0.93 0.61 1o1d41 LEU 142 HD23 0.00 -0.03 -0.56 -0.04 0.89 0.27 1o1d41 TYR 143 H 0.15 0.33 -0.29 -0.55 8.29 7.93 1o1d41 TYR 143 HA -0.03 0.30 0.27 -0.75 4.56 4.35 1o1d41 TYR 143 HB2 -0.03 0.03 0.07 -0.04 3.06 3.08 1o1d41 TYR 143 HB3 -0.04 -0.01 0.11 -0.04 2.98 2.99 1o1d41 TYR 143 HD2 -0.06 0.06 -0.04 -0.04 7.15 7.07 1o1d41 TYR 143 HE2 -0.08 -0.05 -0.04 -0.04 6.85 6.65 1o1d41 ALA 144 H -0.00 0.50 -0.29 -0.55 8.40 8.06 1o1d41 ALA 144 HA -0.24 0.03 0.40 -0.75 4.34 3.77 1o1d41 ALA 144 HB3 -0.02 -0.01 0.07 -0.04 1.41 1.41 1o1d41 SER 145 H -0.06 0.39 -0.70 -0.55 8.46 7.55 1o1d41 SER 145 HA -0.05 0.11 0.77 -0.75 4.49 4.56 1o1d41 SER 145 HB2 -0.02 -0.09 0.09 -0.04 3.95 3.90 1o1d41 SER 145 HB3 -0.02 0.03 0.01 -0.04 3.93 3.91 1o1d41 GLY 146 H -0.18 0.41 -0.68 -0.55 8.43 7.43 1o1d41 GLY 146 HA2 -0.16 0.00 0.33 -0.51 4.01 3.67 1o1d41 GLY 146 HA3 -0.07 0.02 0.52 -0.51 4.01 3.97 1o1d41 ARG 147 H -0.03 0.22 -0.47 -0.55 8.46 7.64 1o1d41 ARG 147 HA 0.01 0.12 0.27 -0.75 4.34 3.99 1o1d41 ARG 147 HB2 -0.01 -0.20 0.15 -0.04 1.90 1.80 1o1d41 ARG 147 HB3 -0.01 0.03 0.05 -0.04 1.80 1.83 1o1d41 ARG 147 HG2 -0.00 0.11 -0.12 -0.04 1.67 1.62 1o1d41 ARG 147 HG3 0.00 -0.02 -0.29 -0.04 1.67 1.32 1o1d41 ARG 147 HD2 0.00 -0.05 -0.01 -0.04 3.22 3.12 1o1d41 ARG 147 HD3 -0.00 0.02 0.05 -0.04 3.22 3.25 1o1d41 THR 148 H -0.01 0.03 0.13 -0.55 8.28 7.88 1o1d41 THR 148 HA 0.03 0.28 0.90 -0.75 4.39 4.85 1o1d41 THR 148 HB -0.05 -0.17 -0.07 -0.04 4.32 3.99 1o1d41 THR 148 HG23 0.04 0.05 -0.17 -0.04 1.22 1.10 1o1d41 THR 149 H -0.04 0.19 0.16 -0.55 8.28 8.03 1o1d41 THR 149 HA -0.06 0.43 0.83 -0.75 4.39 4.83 1o1d41 THR 149 HB -0.09 0.03 0.09 -0.04 4.32 4.31 1o1d41 THR 149 HG23 0.00 0.02 0.07 -0.04 1.22 1.28 1o1d41 GLY 150 H -0.00 0.58 0.31 -0.55 8.43 8.78 1o1d41 GLY 150 HA2 0.00 0.11 0.25 -0.51 4.01 3.86 1o1d41 GLY 150 HA3 -0.00 0.13 0.54 -0.51 4.01 4.18 1o1d41 ILE 151 H -0.01 0.86 0.41 -0.55 8.25 8.97 1o1d41 ILE 151 HA -0.03 0.09 0.76 -0.75 4.18 4.25 1o1d41 ILE 151 HB -0.05 -0.03 -0.06 -0.04 1.89 1.70 1o1d41 ILE 151 HG12 -0.02 -0.01 -0.24 -0.04 1.49 1.17 1o1d41 ILE 151 HG13 -0.04 -0.08 -0.27 -0.04 1.21 0.77 1o1d41 ILE 151 HG23 -0.04 0.04 0.00 -0.04 0.93 0.89 1o1d41 ILE 151 HD13 -0.07 0.01 -0.07 -0.04 0.88 0.70 1o1d41 VAL 152 H -0.02 0.43 0.12 -0.55 8.24 8.22 1o1d41 VAL 152 HA 0.01 0.48 1.08 -0.75 4.13 4.95 1o1d41 VAL 152 HB -0.01 -0.13 0.13 -0.04 2.12 2.07 1o1d41 VAL 152 HG13 0.01 -0.03 -0.33 -0.04 0.97 0.58 1o1d41 VAL 152 HG23 0.00 0.06 -0.11 -0.04 0.95 0.86 1o1d41 LEU 153 H 0.02 0.63 0.28 -0.55 8.37 8.75 1o1d41 LEU 153 HA 0.02 0.24 1.04 -0.75 4.35 4.90 1o1d41 LEU 153 HB2 0.03 0.01 0.09 -0.04 1.64 1.73 1o1d41 LEU 153 HB3 0.03 -0.00 0.22 -0.04 1.64 1.85 1o1d41 LEU 153 HG 0.01 0.01 -0.20 -0.04 1.64 1.42 1o1d41 LEU 153 HD13 0.02 -0.00 -0.02 -0.04 0.93 0.88 1o1d41 LEU 153 HD23 0.03 -0.02 -0.06 -0.04 0.89 0.80 1o1d41 ASP 154 H 0.05 0.59 0.17 -0.55 8.40 8.66 1o1d41 ASP 154 HA 0.02 0.39 1.05 -0.75 4.63 5.34 1o1d41 ASP 154 HB2 0.03 -0.00 -0.16 -0.04 2.71 2.53 1o1d41 ASP 154 HB3 0.08 -0.06 0.03 -0.04 2.70 2.71 1o1d41 SER 155 H 0.01 0.49 0.30 -0.55 8.46 8.71 1o1d41 SER 155 HA 0.01 0.22 1.03 -0.75 4.49 4.99 1o1d41 SER 155 HB2 -0.00 0.06 -0.26 -0.04 3.95 3.70 1o1d41 SER 155 HB3 -0.01 -0.05 -0.01 -0.04 3.93 3.83 1o1d41 GLY 156 H 0.02 0.52 0.15 -0.55 8.43 8.57 1o1d41 GLY 156 HA2 -0.01 0.11 1.11 -0.51 4.01 4.71 1o1d41 GLY 156 HA3 0.01 -0.07 0.45 -0.51 4.01 3.90 1o1d41 ASP 157 H 0.01 0.04 0.25 -0.55 8.40 8.16 1o1d41 ASP 157 HA -0.00 0.16 0.91 -0.75 4.63 4.94 1o1d41 ASP 157 HB2 0.00 0.03 0.10 -0.04 2.71 2.81 1o1d41 ASP 157 HB3 -0.00 -0.14 0.14 -0.04 2.70 2.66 1o1d41 GLY 158 H 0.01 -0.05 0.18 -0.55 8.43 8.02 1o1d41 GLY 158 HA2 0.00 0.23 0.90 -0.51 4.01 4.64 1o1d41 GLY 158 HA3 -0.04 0.01 0.35 -0.51 4.01 3.82 1o1d41 VAL 159 H 0.05 -0.06 0.06 -0.55 8.24 7.74 1o1d41 VAL 159 HA -0.02 0.33 1.15 -0.75 4.13 4.84 1o1d41 VAL 159 HB -0.13 0.13 -0.29 -0.04 2.12 1.78 1o1d41 VAL 159 HG13 -0.12 0.03 -0.07 -0.04 0.97 0.76 1o1d41 VAL 159 HG23 0.12 -0.07 -0.20 -0.04 0.95 0.75 1o1d41 THR 160 H -0.16 0.56 0.31 -0.55 8.28 8.45 1o1d41 THR 160 HA -0.02 0.24 1.03 -0.75 4.39 4.88 1o1d41 THR 160 HB -0.10 0.08 0.26 -0.04 4.32 4.52 1o1d41 THR 160 HG23 -0.04 0.00 -0.05 -0.04 1.22 1.09 1o1d41 HIS 161 H 0.06 0.64 0.44 -0.55 8.41 9.01 1o1d41 HIS 161 HA -0.03 0.41 1.18 -0.75 4.63 5.44 1o1d41 HIS 161 HB2 -0.02 -0.09 0.02 -0.04 3.26 3.14 1o1d41 HIS 161 HB3 -0.03 0.02 -0.04 -0.04 3.20 3.11 1o1d41 HIS 161 HD2 -0.03 0.13 -0.14 -0.04 6.97 6.88 1o1d41 HIS 161 HE1 0.00 -0.00 -0.09 -0.04 7.75 7.62 1o1d41 ASN 162 H 0.10 0.49 0.35 -0.55 8.53 8.92 1o1d41 ASN 162 HA 0.02 0.35 0.89 -0.75 4.76 5.27 1o1d41 ASN 162 HB2 -0.00 -0.06 0.24 -0.04 2.88 3.01 1o1d41 ASN 162 HB3 -0.01 0.06 0.03 -0.04 2.79 2.83 1o1d41 ASN 162 HD21 0.01 -0.01 -0.12 -0.04 7.03 6.86 1o1d41 ASN 162 HD22 0.01 0.03 -0.05 -0.04 7.74 7.69 1o1d41 VAL 163 H -0.01 0.48 0.17 -0.55 8.24 8.32 1o1d41 VAL 163 HA -0.06 0.29 1.15 -0.75 4.13 4.75 1o1d41 VAL 163 HB -0.06 -0.09 0.11 -0.04 2.12 2.03 1o1d41 VAL 163 HG13 -0.11 0.02 -0.15 -0.04 0.97 0.69 1o1d41 VAL 163 HG23 -0.10 -0.02 -0.18 -0.04 0.95 0.61 1o1d41 PRO 164 HA -0.04 0.16 0.69 -0.51 4.44 4.74 1o1d41 PRO 164 HB2 -0.08 -0.02 0.06 -0.04 2.28 2.20 1o1d41 PRO 164 HB3 -0.06 0.07 0.02 -0.04 2.02 2.01 1o1d41 PRO 164 HG2 -0.10 0.15 -0.12 -0.04 2.03 1.93 1o1d41 PRO 164 HG3 -0.07 0.04 -0.14 -0.04 2.03 1.81 1o1d41 PRO 164 HD2 -0.13 0.03 0.13 -0.04 3.68 3.67 1o1d41 PRO 164 HD3 -0.08 0.30 -0.06 -0.04 3.65 3.77 1o1d41 ILE 165 H -0.01 0.77 0.39 -0.55 8.25 8.84 1o1d41 ILE 165 HA -0.04 0.17 0.74 -0.75 4.18 4.29 1o1d41 ILE 165 HB -0.02 0.03 -0.07 -0.04 1.89 1.79 1o1d41 ILE 165 HG12 -0.06 -0.02 -0.25 -0.04 1.49 1.11 1o1d41 ILE 165 HG13 -0.07 -0.00 -0.77 -0.04 1.21 0.33 1o1d41 ILE 165 HG23 -0.01 0.03 -0.47 -0.04 0.93 0.44 1o1d41 ILE 165 HD13 -0.03 -0.02 -0.32 -0.04 0.88 0.47 1o1d41 TYR 166 H 0.13 0.64 0.08 -0.55 8.29 8.59 1o1d41 TYR 166 HA 0.02 0.10 1.05 -0.75 4.56 4.98 1o1d41 TYR 166 HB2 0.03 -0.01 -0.08 -0.04 3.06 2.96 1o1d41 TYR 166 HB3 0.10 0.06 0.13 -0.04 2.98 3.23 1o1d41 TYR 166 HD2 0.04 0.02 -0.09 -0.04 7.15 7.08 1o1d41 TYR 166 HE2 0.02 0.01 -0.04 -0.04 6.85 6.80 1o1d41 GLU 167 H -0.42 0.15 0.02 -0.55 8.60 7.80 1o1d41 GLU 167 HA -0.15 0.02 0.22 -0.75 4.29 3.62 1o1d41 GLU 167 HB2 -0.02 0.09 -0.11 -0.04 2.09 2.00 1o1d41 GLU 167 HB3 -0.05 0.03 0.22 -0.04 1.99 2.14 1o1d41 GLU 167 HG2 -0.92 -0.08 -0.04 -0.04 2.34 1.25 1o1d41 GLU 167 HG3 -0.17 0.02 -0.02 -0.04 2.34 2.12 1o1d41 GLY 168 H -0.02 0.21 -0.59 -0.55 8.43 7.49 1o1d41 GLY 168 HA2 -0.00 0.03 0.21 -0.51 4.01 3.74 1o1d41 GLY 168 HA3 0.01 0.15 0.45 -0.51 4.01 4.11 1o1d41 TYR 169 H 0.19 0.52 -0.28 -0.55 8.29 8.17 1o1d41 TYR 169 HA 0.01 0.09 0.79 -0.75 4.56 4.69 1o1d41 TYR 169 HB2 0.03 0.02 0.05 -0.04 3.06 3.12 1o1d41 TYR 169 HB3 0.07 0.09 0.17 -0.04 2.98 3.26 1o1d41 TYR 169 HD2 0.05 -0.04 0.03 -0.04 7.15 7.15 1o1d41 TYR 169 HE2 0.05 -0.05 0.01 -0.04 6.85 6.82 1o1d41 ALA 170 H -0.16 0.17 0.17 -0.55 8.40 8.03 1o1d41 ALA 170 HA -0.18 0.11 0.54 -0.75 4.34 4.06 1o1d41 ALA 170 HB3 -0.17 -0.01 0.05 -0.04 1.41 1.25 1o1d41 LEU 171 H -0.23 0.66 0.29 -0.55 8.37 8.54 1o1d41 LEU 171 HA -0.44 0.16 0.55 -0.75 4.35 3.87 1o1d41 LEU 171 HB2 -0.20 0.04 0.20 -0.04 1.64 1.64 1o1d41 LEU 171 HB3 -0.33 -0.05 0.04 -0.04 1.64 1.26 1o1d41 LEU 171 HG -0.07 0.11 -0.03 -0.04 1.64 1.62 1o1d41 LEU 171 HD13 0.02 -0.03 -0.13 -0.04 0.93 0.75 1o1d41 LEU 171 HD23 0.18 -0.01 -0.03 -0.04 0.89 1.00 1o1d41 PRO 172 HA -0.13 0.01 0.22 -0.51 4.44 4.03 1o1d41 PRO 172 HB2 0.05 0.03 0.08 -0.04 2.28 2.40 1o1d41 PRO 172 HB3 -0.01 0.06 0.15 -0.04 2.02 2.17 1o1d41 PRO 172 HG2 0.30 -0.06 0.11 -0.04 2.03 2.34 1o1d41 PRO 172 HG3 0.17 0.07 0.12 -0.04 2.03 2.35 1o1d41 PRO 172 HD2 -0.11 0.06 0.20 -0.04 3.68 3.79 1o1d41 PRO 172 HD3 -0.32 0.38 0.34 -0.04 3.65 4.01 1o1d41 HIS 173 H -0.57 0.10 -0.10 -0.55 8.41 7.29 1o1d41 HIS 173 HA -0.00 0.09 0.42 -0.75 4.63 4.39 1o1d41 HIS 173 HB2 -0.00 0.05 0.18 -0.04 3.26 3.45 1o1d41 HIS 173 HB3 0.01 -0.05 0.10 -0.04 3.20 3.22 1o1d41 HIS 173 HD2 -0.01 0.20 -0.12 -0.04 6.97 6.99 1o1d41 HIS 173 HE1 0.08 -0.01 -0.03 -0.04 7.75 7.75 1o1d41 ALA 174 H -0.37 0.53 -0.13 -0.55 8.40 7.88 1o1d41 ALA 174 HA -0.06 0.25 1.05 -0.75 4.34 4.82 1o1d41 ALA 174 HB3 -0.15 0.02 -0.02 -0.04 1.41 1.22 1o1d41 ILE 175 H -0.14 0.12 0.03 -0.55 8.25 7.72 1o1d41 ILE 175 HA -0.05 0.27 0.63 -0.75 4.18 4.29 1o1d41 ILE 175 HB -0.05 0.12 0.09 -0.04 1.89 2.02 1o1d41 ILE 175 HG12 -0.09 -0.06 0.11 -0.04 1.49 1.41 1o1d41 ILE 175 HG13 -0.14 0.07 -0.04 -0.04 1.21 1.06 1o1d41 ILE 175 HG23 0.03 -0.05 -0.22 -0.04 0.93 0.66 1o1d41 ILE 175 HD13 -0.11 -0.04 -0.14 -0.04 0.88 0.54 1o1d41 MET 176 H 0.03 0.27 0.39 -0.55 8.47 8.61 1o1d41 MET 176 HA -0.00 0.20 0.89 -0.75 4.52 4.85 1o1d41 MET 176 HB2 -0.01 -0.10 -0.03 -0.04 2.15 1.97 1o1d41 MET 176 HB3 -0.03 -0.02 -0.05 -0.04 2.03 1.89 1o1d41 MET 176 HG2 -0.02 0.17 -0.28 -0.04 2.63 2.46 1o1d41 MET 176 HG3 -0.02 0.02 -0.05 -0.04 2.56 2.47 1o1d41 MET 176 HE3 -0.01 0.06 -0.17 -0.04 2.10 1.94 1o1d41 ARG 177 H -0.04 0.27 0.17 -0.55 8.46 8.30 1o1d41 ARG 177 HA -0.33 0.36 1.05 -0.75 4.34 4.66 1o1d41 ARG 177 HB2 -0.10 -0.01 -0.07 -0.04 1.90 1.67 1o1d41 ARG 177 HB3 -0.07 0.02 0.12 -0.04 1.80 1.82 1o1d41 ARG 177 HG2 -0.20 -0.06 -0.22 -0.04 1.67 1.14 1o1d41 ARG 177 HG3 -0.46 0.01 -0.04 -0.04 1.67 1.14 1o1d41 ARG 177 HD2 0.04 -0.04 -0.05 -0.04 3.22 3.13 1o1d41 ARG 177 HD3 -0.01 0.03 -0.03 -0.04 3.22 3.17 1o1d41 LEU 178 H -0.23 0.66 0.21 -0.55 8.37 8.46 1o1d41 LEU 178 HA -0.12 0.15 0.83 -0.75 4.35 4.46 1o1d41 LEU 178 HB2 -0.09 0.04 -0.19 -0.04 1.64 1.35 1o1d41 LEU 178 HB3 -0.11 -0.05 0.11 -0.04 1.64 1.55 1o1d41 LEU 178 HG -0.10 -0.06 -0.15 -0.04 1.64 1.29 1o1d41 LEU 178 HD13 -0.08 0.01 -0.03 -0.04 0.93 0.79 1o1d41 LEU 178 HD23 -0.09 0.01 -0.05 -0.04 0.89 0.73 1o1d41 ASP 179 H -0.17 0.22 0.03 -0.55 8.40 7.93 1o1d41 ASP 179 HA -0.23 0.07 0.73 -0.75 4.63 4.44 1o1d41 ASP 179 HB2 -0.23 0.02 0.21 -0.04 2.71 2.67 1o1d41 ASP 179 HB3 -0.45 0.02 0.23 -0.04 2.70 2.46 1o1d41 LEU 180 H -0.09 0.52 -0.21 -0.55 8.37 8.04 1o1d41 LEU 180 HA -0.03 0.07 0.48 -0.75 4.35 4.12 1o1d41 LEU 180 HB2 -0.06 0.01 0.05 -0.04 1.64 1.60 1o1d41 LEU 180 HB3 -0.07 0.03 -0.14 -0.04 1.64 1.42 1o1d41 LEU 180 HG -0.09 -0.05 -0.04 -0.04 1.64 1.42 1o1d41 LEU 180 HD13 -0.10 0.00 -0.29 -0.04 0.93 0.50 1o1d41 LEU 180 HD23 -0.10 0.03 -0.10 -0.04 0.89 0.67 1o1d41 ALA 181 H -0.00 0.06 0.02 -0.55 8.40 7.93 1o1d41 ALA 181 HA -0.01 0.25 0.55 -0.75 4.34 4.38 1o1d41 ALA 181 HB3 0.00 0.08 -0.55 -0.04 1.41 0.90 1o1d41 GLY 182 H 0.01 0.60 0.24 -0.55 8.43 8.73 1o1d41 GLY 182 HA2 0.08 0.10 0.27 -0.51 4.01 3.95 1o1d41 GLY 182 HA3 0.02 0.07 0.33 -0.51 4.01 3.92 1o1d41 ARG 183 H -0.00 0.32 -0.11 -0.55 8.46 8.12 1o1d41 ARG 183 HA -0.01 0.08 0.46 -0.75 4.34 4.12 1o1d41 ARG 183 HB2 -0.05 0.03 0.13 -0.04 1.90 1.97 1o1d41 ARG 183 HB3 -0.04 -0.06 0.17 -0.04 1.80 1.83 1o1d41 ARG 183 HG2 -0.08 0.03 -0.11 -0.04 1.67 1.47 1o1d41 ARG 183 HG3 -0.09 0.00 0.02 -0.04 1.67 1.55 1o1d41 ARG 183 HD2 -0.15 -0.01 0.01 -0.04 3.22 3.04 1o1d41 ARG 183 HD3 -0.24 0.04 -0.01 -0.04 3.22 2.97 1o1d41 ASP 184 H -0.00 0.07 -0.04 -0.55 8.40 7.88 1o1d41 ASP 184 HA 0.01 0.08 0.41 -0.75 4.63 4.37 1o1d41 ASP 184 HB2 -0.01 0.15 0.16 -0.04 2.71 2.97 1o1d41 ASP 184 HB3 -0.01 0.09 0.06 -0.04 2.70 2.81 1o1d41 LEU 185 H 0.03 0.42 -0.25 -0.55 8.37 8.02 1o1d41 LEU 185 HA 0.09 0.06 0.29 -0.75 4.35 4.03 1o1d41 LEU 185 HB2 0.08 -0.02 0.00 -0.04 1.64 1.66 1o1d41 LEU 185 HB3 0.12 0.03 -0.15 -0.04 1.64 1.60 1o1d41 LEU 185 HG 0.01 0.08 -0.11 -0.04 1.64 1.58 1o1d41 LEU 185 HD13 -0.03 0.02 -0.19 -0.04 0.93 0.69 1o1d41 LEU 185 HD23 0.16 -0.02 -0.20 -0.04 0.89 0.79 1o1d41 THR 186 H 0.03 0.40 -0.24 -0.55 8.28 7.93 1o1d41 THR 186 HA -0.00 0.07 0.57 -0.75 4.39 4.27 1o1d41 THR 186 HB -0.01 0.12 0.16 -0.04 4.32 4.55 1o1d41 THR 186 HG23 -0.05 -0.02 -0.10 -0.04 1.22 1.01 1o1d41 ASP 187 H 0.02 0.39 -0.15 -0.55 8.40 8.12 1o1d41 ASP 187 HA -0.02 0.04 0.45 -0.75 4.63 4.34 1o1d41 ASP 187 HB2 0.02 0.14 0.19 -0.04 2.71 3.03 1o1d41 ASP 187 HB3 0.02 -0.01 0.09 -0.04 2.70 2.74 1o1d41 TYR 188 H 0.14 0.31 -0.19 -0.55 8.29 8.00 1o1d41 TYR 188 HA -0.01 0.07 0.50 -0.75 4.56 4.37 1o1d41 TYR 188 HB2 0.01 0.03 0.04 -0.04 3.06 3.10 1o1d41 TYR 188 HB3 -0.00 0.05 0.09 -0.04 2.98 3.07 1o1d41 TYR 188 HD2 0.01 0.00 -0.01 -0.04 7.15 7.12 1o1d41 TYR 188 HE2 0.06 0.13 -0.13 -0.04 6.85 6.87 1o1d41 LEU 189 H 0.01 0.37 -0.28 -0.55 8.37 7.93 1o1d41 LEU 189 HA -0.25 0.01 0.28 -0.75 4.35 3.64 1o1d41 LEU 189 HB2 -0.04 0.05 0.10 -0.04 1.64 1.70 1o1d41 LEU 189 HB3 -0.09 0.09 0.13 -0.04 1.64 1.74 1o1d41 LEU 189 HG -0.18 -0.02 -0.32 -0.04 1.64 1.08 1o1d41 LEU 189 HD13 -0.10 -0.01 -0.14 -0.04 0.93 0.64 1o1d41 LEU 189 HD23 -0.09 0.02 -0.03 -0.04 0.89 0.74 1o1d41 MET 190 H -0.12 0.45 -0.33 -0.55 8.47 7.93 1o1d41 MET 190 HA -0.27 -0.02 0.29 -0.75 4.52 3.77 1o1d41 MET 190 HB2 -0.11 0.18 0.17 -0.04 2.15 2.35 1o1d41 MET 190 HB3 -0.06 0.23 0.14 -0.04 2.03 2.30 1o1d41 MET 190 HG2 -0.04 -0.01 0.01 -0.04 2.63 2.56 1o1d41 MET 190 HG3 -0.01 -0.04 -0.10 -0.04 2.56 2.37 1o1d41 MET 190 HE3 -0.01 -0.01 0.02 -0.04 2.10 2.05 1o1d41 LYS 191 H -0.09 0.43 -0.20 -0.55 8.42 8.01 1o1d41 LYS 191 HA -0.01 -0.00 0.48 -0.75 4.32 4.04 1o1d41 LYS 191 HB2 -0.02 -0.04 0.12 -0.04 1.87 1.89 1o1d41 LYS 191 HB3 -0.02 0.07 0.18 -0.04 1.79 1.98 1o1d41 LYS 191 HG2 0.02 -0.01 0.12 -0.04 1.46 1.54 1o1d41 LYS 191 HG3 -0.28 0.20 0.23 -0.04 1.46 1.57 1o1d41 LYS 191 HD2 -0.09 -0.06 -0.17 -0.04 1.69 1.32 1o1d41 LYS 191 HD3 -0.01 -0.02 0.00 -0.04 1.68 1.61 1o1d41 LYS 191 HE2 0.17 0.05 0.04 -0.04 2.99 3.21 1o1d41 LYS 191 HE3 -0.21 0.01 0.03 -0.04 2.99 2.78 1o1d41 ILE 192 H -0.35 0.61 0.02 -0.55 8.25 7.97 1o1d41 ILE 192 HA -0.14 -0.02 0.11 -0.75 4.18 3.37 1o1d41 ILE 192 HB -0.19 -0.11 0.09 -0.04 1.89 1.64 1o1d41 ILE 192 HG12 -0.55 0.22 0.09 -0.04 1.49 1.20 1o1d41 ILE 192 HG13 -0.22 0.05 -0.05 -0.04 1.21 0.95 1o1d41 ILE 192 HG23 -0.41 0.01 0.03 -0.04 0.93 0.51 1o1d41 ILE 192 HD13 -0.26 -0.04 -0.10 -0.04 0.88 0.44 1o1d41 LEU 193 H -0.04 0.40 -0.72 -0.55 8.37 7.46 1o1d41 LEU 193 HA 0.15 0.05 0.68 -0.75 4.35 4.48 1o1d41 LEU 193 HB2 -0.05 0.13 -0.06 -0.04 1.64 1.62 1o1d41 LEU 193 HB3 0.09 0.07 0.00 -0.04 1.64 1.77 1o1d41 LEU 193 HG 0.40 -0.04 -0.11 -0.04 1.64 1.86 1o1d41 LEU 193 HD13 0.15 -0.01 -0.03 -0.04 0.93 1.00 1o1d41 LEU 193 HD23 -0.21 -0.01 -0.13 -0.04 0.89 0.50 1o1d41 THR 194 H 0.16 0.64 0.23 -0.55 8.28 8.76 1o1d41 THR 194 HA 0.20 -0.03 0.53 -0.75 4.39 4.34 1o1d41 THR 194 HB 0.07 0.06 0.12 -0.04 4.32 4.53 1o1d41 THR 194 HG23 0.28 0.06 0.02 -0.04 1.22 1.53 1o1d41 GLU 195 H 0.02 0.66 -0.00 -0.55 8.60 8.73 1o1d41 GLU 195 HA -0.04 0.04 0.47 -0.75 4.29 4.02 1o1d41 GLU 195 HB2 -0.04 0.03 0.02 -0.04 2.09 2.06 1o1d41 GLU 195 HB3 -0.06 0.03 -0.01 -0.04 1.99 1.91 1o1d41 GLU 195 HG2 -0.06 0.01 -0.03 -0.04 2.34 2.22 1o1d41 GLU 195 HG3 -0.04 -0.03 0.03 -0.04 2.34 2.26 1o1d41 ARG 196 H 0.00 0.16 -0.60 -0.55 8.46 7.47 1o1d41 ARG 196 HA -0.10 0.01 0.52 -0.75 4.34 4.02 1o1d41 ARG 196 HB2 0.03 0.13 0.27 -0.04 1.90 2.29 1o1d41 ARG 196 HB3 -0.04 0.13 0.01 -0.04 1.80 1.86 1o1d41 ARG 196 HG2 -0.04 -0.07 0.13 -0.04 1.67 1.65 1o1d41 ARG 196 HG3 0.07 -0.10 0.13 -0.04 1.67 1.72 1o1d41 ARG 196 HD2 -0.22 0.08 0.06 -0.04 3.22 3.10 1o1d41 ARG 196 HD3 -0.09 -0.03 0.12 -0.04 3.22 3.19 1o1d41 GLY 197 H -0.13 0.22 -0.88 -0.55 8.43 7.10 1o1d41 GLY 197 HA2 -0.15 0.01 0.29 -0.51 4.01 3.65 1o1d41 GLY 197 HA3 -0.26 0.06 0.67 -0.51 4.01 3.96 1o1d41 TYR 198 H -0.05 0.50 0.36 -0.55 8.29 8.54 1o1d41 TYR 198 HA -0.16 0.16 0.80 -0.75 4.56 4.61 1o1d41 TYR 198 HB2 -0.09 0.14 -0.13 -0.04 3.06 2.94 1o1d41 TYR 198 HB3 -0.61 -0.19 0.02 -0.04 2.98 2.15 1o1d41 TYR 198 HD2 -0.02 0.12 0.04 -0.04 7.15 7.25 1o1d41 TYR 198 HE2 0.00 0.02 0.05 -0.04 6.85 6.87 1o1d41 SER 199 H -0.33 0.21 0.08 -0.55 8.46 7.88 1o1d41 SER 199 HA -0.17 0.13 0.71 -0.75 4.49 4.41 1o1d41 SER 199 HB2 -0.09 0.03 -0.16 -0.04 3.95 3.68 1o1d41 SER 199 HB3 -0.12 -0.08 0.00 -0.04 3.93 3.69 1o1d41 PHE 200 H -0.00 0.31 -0.08 -0.55 8.34 8.02 1o1d41 PHE 200 HA -0.01 0.02 0.70 -0.75 4.62 4.57 1o1d41 PHE 200 HB2 -0.01 0.04 0.11 -0.04 3.15 3.25 1o1d41 PHE 200 HB3 -0.02 -0.02 -0.20 -0.04 3.06 2.78 1o1d41 PHE 200 HD2 -0.02 0.02 -0.10 -0.04 7.28 7.13 1o1d41 PHE 200 HE2 -0.06 0.03 -0.26 -0.04 7.38 7.04 1o1d41 PHE 200 HZ -0.24 0.06 -0.15 -0.04 7.32 6.95 1o1d41 VAL 201 H 0.01 0.17 -0.07 -0.55 8.24 7.80 1o1d41 VAL 201 HA 0.03 0.24 0.84 -0.75 4.13 4.49 1o1d41 VAL 201 HB -0.00 0.01 0.01 -0.04 2.12 2.09 1o1d41 VAL 201 HG13 -0.01 0.01 -0.09 -0.04 0.97 0.84 1o1d41 VAL 201 HG23 -0.04 0.01 -0.03 -0.04 0.95 0.85 1o1d41 THR 202 H 0.02 0.06 0.12 -0.55 8.28 7.93 1o1d41 THR 202 HA 0.02 0.24 0.51 -0.75 4.39 4.40 1o1d41 THR 202 HB 0.02 -0.07 0.16 -0.04 4.32 4.38 1o1d41 THR 202 HG23 0.01 0.04 0.04 -0.04 1.22 1.27 1o1d41 THR 203 H 0.02 0.23 0.18 -0.55 8.28 8.15 1o1d41 THR 203 HA 0.03 0.09 0.43 -0.75 4.39 4.18 1o1d41 THR 203 HB 0.01 0.06 0.16 -0.04 4.32 4.51 1o1d41 THR 203 HG23 0.01 0.01 0.01 -0.04 1.22 1.21 1o1d41 ALA 204 H 0.02 0.07 -0.24 -0.55 8.40 7.71 1o1d41 ALA 204 HA 0.03 0.14 0.52 -0.75 4.34 4.28 1o1d41 ALA 204 HB3 0.02 0.02 0.04 -0.04 1.41 1.46 1o1d41 GLU 205 H 0.06 0.35 -0.52 -0.55 8.60 7.94 1o1d41 GLU 205 HA 0.13 0.19 0.77 -0.75 4.29 4.63 1o1d41 GLU 205 HB2 0.16 0.07 0.04 -0.04 2.09 2.31 1o1d41 GLU 205 HB3 0.25 0.09 0.15 -0.04 1.99 2.44 1o1d41 GLU 205 HG2 0.05 -0.10 0.02 -0.04 2.34 2.26 1o1d41 GLU 205 HG3 0.03 -0.28 0.17 -0.04 2.34 2.21 1o1d41 ARG 206 H 0.07 0.38 -0.03 -0.55 8.46 8.34 1o1d41 ARG 206 HA -0.00 0.05 0.37 -0.75 4.34 4.00 1o1d41 ARG 206 HB2 0.03 0.08 0.03 -0.04 1.90 2.00 1o1d41 ARG 206 HB3 0.03 -0.03 0.16 -0.04 1.80 1.92 1o1d41 ARG 206 HG2 0.01 -0.00 0.00 -0.04 1.67 1.64 1o1d41 ARG 206 HG3 0.00 0.01 -0.17 -0.04 1.67 1.47 1o1d41 ARG 206 HD2 -0.01 0.00 -0.03 -0.04 3.22 3.14 1o1d41 ARG 206 HD3 0.00 0.02 -0.03 -0.04 3.22 3.18 1o1d41 GLU 207 H 0.01 0.44 -0.13 -0.55 8.60 8.37 1o1d41 GLU 207 HA -0.02 0.02 0.22 -0.75 4.29 3.76 1o1d41 GLU 207 HB2 0.01 0.08 0.12 -0.04 2.09 2.26 1o1d41 GLU 207 HB3 0.01 0.02 0.06 -0.04 1.99 2.04 1o1d41 GLU 207 HG2 0.01 0.02 -0.10 -0.04 2.34 2.22 1o1d41 GLU 207 HG3 0.00 -0.04 0.02 -0.04 2.34 2.28 1o1d41 ILE 208 H -0.01 0.23 -0.40 -0.55 8.25 7.52 1o1d41 ILE 208 HA -0.03 -0.01 0.38 -0.75 4.18 3.76 1o1d41 ILE 208 HB 0.04 0.02 0.04 -0.04 1.89 1.95 1o1d41 ILE 208 HG12 -0.06 -0.01 -0.02 -0.04 1.49 1.35 1o1d41 ILE 208 HG13 0.08 -0.05 0.03 -0.04 1.21 1.23 1o1d41 ILE 208 HG23 0.02 0.07 -0.06 -0.04 0.93 0.92 1o1d41 ILE 208 HD13 0.24 0.02 -0.03 -0.04 0.88 1.07 1o1d41 VAL 209 H -0.17 0.54 -0.26 -0.55 8.24 7.80 1o1d41 VAL 209 HA -0.35 0.05 0.45 -0.75 4.13 3.53 1o1d41 VAL 209 HB -0.53 0.08 0.12 -0.04 2.12 1.75 1o1d41 VAL 209 HG13 -0.18 0.06 0.00 -0.04 0.97 0.82 1o1d41 VAL 209 HG23 -0.43 -0.02 -0.03 -0.04 0.95 0.43 1o1d41 ARG 210 H -0.10 0.38 -0.18 -0.55 8.46 8.01 1o1d41 ARG 210 HA -0.05 0.02 0.41 -0.75 4.34 3.96 1o1d41 ARG 210 HB2 -0.04 -0.01 0.12 -0.04 1.90 1.93 1o1d41 ARG 210 HB3 -0.03 0.24 0.15 -0.04 1.80 2.12 1o1d41 ARG 210 HG2 -0.01 -0.02 -0.04 -0.04 1.67 1.56 1o1d41 ARG 210 HG3 -0.01 -0.03 0.04 -0.04 1.67 1.63 1o1d41 ARG 210 HD2 0.00 -0.07 -0.05 -0.04 3.22 3.07 1o1d41 ARG 210 HD3 0.00 -0.01 -0.01 -0.04 3.22 3.17 1o1d41 ASP 211 H -0.08 0.18 -0.28 -0.55 8.40 7.68 1o1d41 ASP 211 HA -0.00 0.03 0.51 -0.75 4.63 4.41 1o1d41 ASP 211 HB2 0.01 -0.05 0.05 -0.04 2.71 2.68 1o1d41 ASP 211 HB3 -0.03 0.13 0.06 -0.04 2.70 2.83 1o1d41 ILE 212 H -0.23 0.35 -0.32 -0.55 8.25 7.50 1o1d41 ILE 212 HA -0.31 0.06 0.55 -0.75 4.18 3.72 1o1d41 ILE 212 HB -0.28 0.13 0.21 -0.04 1.89 1.92 1o1d41 ILE 212 HG12 -0.89 -0.01 -0.03 -0.04 1.49 0.52 1o1d41 ILE 212 HG13 -0.90 0.08 -0.03 -0.04 1.21 0.32 1o1d41 ILE 212 HG23 -0.16 -0.01 -0.18 -0.04 0.93 0.54 1o1d41 ILE 212 HD13 -0.33 -0.02 -0.10 -0.04 0.88 0.38 1o1d41 LYS 213 H -0.09 0.58 0.01 -0.55 8.42 8.37 1o1d41 LYS 213 HA 0.05 -0.01 0.34 -0.75 4.32 3.94 1o1d41 LYS 213 HB2 -0.01 0.01 0.12 -0.04 1.87 1.95 1o1d41 LYS 213 HB3 0.02 0.13 0.17 -0.04 1.79 2.07 1o1d41 LYS 213 HG2 0.27 0.04 -0.24 -0.04 1.46 1.49 1o1d41 LYS 213 HG3 0.13 -0.02 -0.06 -0.04 1.46 1.47 1o1d41 LYS 213 HD2 0.16 -0.07 -0.21 -0.04 1.69 1.52 1o1d41 LYS 213 HD3 0.05 -0.06 -0.09 -0.04 1.68 1.54 1o1d41 LYS 213 HE2 0.04 0.10 0.00 -0.04 2.99 3.10 1o1d41 LYS 213 HE3 0.10 0.00 -0.12 -0.04 2.99 2.93 1o1d41 GLU 214 H 0.02 0.42 -0.21 -0.55 8.60 8.29 1o1d41 GLU 214 HA 0.05 0.01 0.28 -0.75 4.29 3.87 1o1d41 GLU 214 HB2 0.02 0.01 0.13 -0.04 2.09 2.22 1o1d41 GLU 214 HB3 0.01 -0.01 0.01 -0.04 1.99 1.96 1o1d41 GLU 214 HG2 -0.02 -0.06 -0.02 -0.04 2.34 2.20 1o1d41 GLU 214 HG3 0.01 0.15 0.06 -0.04 2.34 2.51 1o1d41 LYS 215 H 0.05 0.38 -0.15 -0.55 8.42 8.16 1o1d41 LYS 215 HA 0.09 0.01 0.26 -0.75 4.32 3.93 1o1d41 LYS 215 HB2 0.13 0.06 0.21 -0.04 1.87 2.22 1o1d41 LYS 215 HB3 0.13 -0.05 0.02 -0.04 1.79 1.85 1o1d41 LYS 215 HG2 0.08 -0.07 0.03 -0.04 1.46 1.46 1o1d41 LYS 215 HG3 0.10 0.10 0.14 -0.04 1.46 1.76 1o1d41 LYS 215 HD2 0.32 0.01 0.00 -0.04 1.69 1.99 1o1d41 LYS 215 HD3 0.15 -0.01 0.01 -0.04 1.68 1.79 1o1d41 LYS 215 HE2 0.07 -0.01 0.00 -0.04 2.99 3.00 1o1d41 LYS 215 HE3 0.07 -0.02 0.01 -0.04 2.99 3.00 1o1d41 LEU 216 H 0.08 0.56 0.05 -0.55 8.37 8.50 1o1d41 LEU 216 HA 0.11 0.16 0.75 -0.75 4.35 4.62 1o1d41 LEU 216 HB2 0.02 -0.00 -0.02 -0.04 1.64 1.60 1o1d41 LEU 216 HB3 -0.00 -0.02 0.04 -0.04 1.64 1.61 1o1d41 LEU 216 HG 0.11 -0.02 -0.01 -0.04 1.64 1.68 1o1d41 LEU 216 HD13 0.07 -0.02 -0.10 -0.04 0.93 0.84 1o1d41 LEU 216 HD23 0.09 0.01 -0.16 -0.04 0.89 0.80 1o1d41 CYS 217 H 0.16 0.36 -0.05 -0.55 8.50 8.42 1o1d41 CYS 217 HA 0.19 0.07 0.70 -0.75 4.58 4.79 1o1d41 CYS 217 HB2 0.27 0.36 0.23 -0.04 2.97 3.79 1o1d41 CYS 217 HB3 0.10 -0.08 0.07 -0.04 2.97 3.01 1o1d41 TYR 218 H 0.33 0.45 0.27 -0.55 8.29 8.79 1o1d41 TYR 218 HA 0.15 0.19 0.76 -0.75 4.56 4.90 1o1d41 TYR 218 HB2 0.21 -0.04 -0.10 -0.04 3.06 3.09 1o1d41 TYR 218 HB3 0.12 -0.09 -0.21 -0.04 2.98 2.76 1o1d41 TYR 218 HD2 0.09 -0.06 -0.75 -0.04 7.15 6.40 1o1d41 TYR 218 HE2 0.06 0.02 -0.06 -0.04 6.85 6.83 1o1d41 VAL 219 H 0.05 0.78 0.02 -0.55 8.24 8.54 1o1d41 VAL 219 HA 0.37 0.11 0.87 -0.75 4.13 4.73 1o1d41 VAL 219 HB 0.07 -0.00 -0.34 -0.04 2.12 1.81 1o1d41 VAL 219 HG13 0.17 -0.02 -0.26 -0.04 0.97 0.83 1o1d41 VAL 219 HG23 0.26 -0.02 -0.15 -0.04 0.95 0.99 1o1d41 ALA 220 H -0.59 0.14 -0.10 -0.55 8.40 7.30 1o1d41 ALA 220 HA -0.31 0.12 0.73 -0.75 4.34 4.12 1o1d41 ALA 220 HB3 -0.52 0.04 -0.10 -0.04 1.41 0.79 1o1d41 LEU 221 H -0.29 0.22 0.12 -0.55 8.37 7.86 1o1d41 LEU 221 HA -0.34 0.06 0.64 -0.75 4.35 3.96 1o1d41 LEU 221 HB2 -0.16 0.01 -0.05 -0.04 1.64 1.40 1o1d41 LEU 221 HB3 -0.19 -0.00 -0.02 -0.04 1.64 1.39 1o1d41 LEU 221 HG -0.14 0.01 0.08 -0.04 1.64 1.55 1o1d41 LEU 221 HD13 -0.09 0.01 -0.06 -0.04 0.93 0.75 1o1d41 LEU 221 HD23 -0.12 0.00 0.06 -0.04 0.89 0.79 1o1d41 ASP 222 H -0.20 0.16 0.02 -0.55 8.40 7.82 1o1d41 ASP 222 HA -0.08 -0.02 0.33 -0.75 4.63 4.11 1o1d41 ASP 222 HB2 -0.09 0.05 -0.06 -0.04 2.71 2.57 1o1d41 ASP 222 HB3 -0.10 0.26 0.18 -0.04 2.70 3.00 1o1d41 PHE 223 H 0.01 0.18 -0.06 -0.55 8.34 7.91 1o1d41 PHE 223 HA -0.25 0.13 0.23 -0.75 4.62 3.98 1o1d41 PHE 223 HB2 -0.07 -0.02 0.04 -0.04 3.15 3.06 1o1d41 PHE 223 HB3 0.05 0.03 -0.06 -0.04 3.06 3.04 1o1d41 PHE 223 HD2 -0.18 -0.05 -0.02 -0.04 7.28 6.98 1o1d41 PHE 223 HE2 0.31 0.00 -0.04 -0.04 7.38 7.62 1o1d41 PHE 223 HZ 0.16 0.08 0.07 -0.04 7.32 7.59 1o1d41 GLU 224 H 0.05 -0.00 -0.38 -0.55 8.60 7.73 1o1d41 GLU 224 HA 0.08 0.13 0.42 -0.75 4.29 4.16 1o1d41 GLU 224 HB2 0.03 0.07 0.05 -0.04 2.09 2.21 1o1d41 GLU 224 HB3 0.01 -0.08 0.06 -0.04 1.99 1.93 1o1d41 GLU 224 HG2 0.01 0.02 -0.20 -0.04 2.34 2.13 1o1d41 GLU 224 HG3 0.02 0.04 -0.04 -0.04 2.34 2.33 1o1d41 ASN 225 H -0.01 0.18 -0.15 -0.55 8.53 8.01 1o1d41 ASN 225 HA 0.02 0.05 0.65 -0.75 4.76 4.72 1o1d41 ASN 225 HB2 -0.02 0.05 0.13 -0.04 2.88 2.99 1o1d41 ASN 225 HB3 -0.01 0.05 0.20 -0.04 2.79 2.99 1o1d41 ASN 225 HD21 -0.00 0.05 -0.02 -0.04 7.03 7.02 1o1d41 ASN 225 HD22 -0.01 -0.04 0.01 -0.04 7.74 7.66 1o1d41 GLU 226 H 0.01 0.10 -0.92 -0.55 8.60 7.24 1o1d41 GLU 226 HA -0.07 0.16 0.61 -0.75 4.29 4.24 1o1d41 GLU 226 HB2 -0.23 0.38 -0.09 -0.04 2.09 2.10 1o1d41 GLU 226 HB3 -0.41 0.06 -0.05 -0.04 1.99 1.54 1o1d41 GLU 226 HG2 -0.80 -0.04 -0.09 -0.04 2.34 1.36 1o1d41 GLU 226 HG3 -1.02 -0.03 -0.09 -0.04 2.34 1.15 1o1d41 MET 227 H 0.13 0.27 0.04 -0.55 8.47 8.36 1o1d41 MET 227 HA 0.34 0.08 0.59 -0.75 4.52 4.78 1o1d41 MET 227 HB2 0.13 0.14 0.27 -0.04 2.15 2.64 1o1d41 MET 227 HB3 0.13 0.01 0.06 -0.04 2.03 2.18 1o1d41 MET 227 HG2 0.36 0.20 0.16 -0.04 2.63 3.30 1o1d41 MET 227 HG3 0.19 0.01 0.08 -0.04 2.56 2.80 1o1d41 MET 227 HE3 0.08 0.01 -0.01 -0.04 2.10 2.15 1o1d41 ALA 228 H 0.07 0.32 0.12 -0.55 8.40 8.36 1o1d41 ALA 228 HA 0.05 0.09 0.36 -0.75 4.34 4.08 1o1d41 ALA 228 HB3 0.03 0.01 0.05 -0.04 1.41 1.46 1o1d41 THR 229 H 0.05 0.04 -0.68 -0.55 8.28 7.13 1o1d41 THR 229 HA 0.03 0.05 0.28 -0.75 4.39 4.01 1o1d41 THR 229 HB 0.06 0.13 -0.11 -0.04 4.32 4.36 1o1d41 THR 229 HG23 0.02 -0.01 -0.04 -0.04 1.22 1.15 1o1d41 ALA 230 H 0.13 0.32 -0.49 -0.55 8.40 7.82 1o1d41 ALA 230 HA 0.10 -0.05 0.33 -0.75 4.34 3.97 1o1d41 ALA 230 HB3 0.15 0.05 0.17 -0.04 1.41 1.74 1o1d41 ALA 231 H 0.06 0.37 -0.29 -0.55 8.40 8.00 1o1d41 ALA 231 HA 0.03 0.03 0.35 -0.75 4.34 4.00 1o1d41 ALA 231 HB3 0.03 0.04 0.06 -0.04 1.41 1.50 1o1d41 SER 232 H 0.03 0.32 -0.07 -0.55 8.46 8.19 1o1d41 SER 232 HA 0.02 0.02 0.47 -0.75 4.49 4.24 1o1d41 SER 232 HB2 0.02 0.07 -0.03 -0.04 3.95 3.97 1o1d41 SER 232 HB3 0.02 -0.03 0.00 -0.04 3.93 3.88 1o1d41 SER 233 H 0.03 0.15 -0.72 -0.55 8.46 7.38 1o1d41 SER 233 HA 0.03 -0.03 0.44 -0.75 4.49 4.17 1o1d41 SER 233 HB2 0.01 0.05 -0.15 -0.04 3.95 3.83 1o1d41 SER 233 HB3 0.02 -0.07 0.15 -0.04 3.93 3.99 1o1d41 SER 234 H 0.03 0.12 0.06 -0.55 8.46 8.13 1o1d41 SER 234 HA 0.02 0.19 0.64 -0.75 4.49 4.58 1o1d41 SER 234 HB2 0.02 -0.05 0.04 -0.04 3.95 3.93 1o1d41 SER 234 HB3 0.02 0.06 0.00 -0.04 3.93 3.98 1o1d41 SER 235 H 0.02 0.18 0.03 -0.55 8.46 8.15 1o1d41 SER 235 HA 0.02 0.12 0.59 -0.75 4.49 4.47 1o1d41 SER 235 HB2 0.02 0.06 0.18 -0.04 3.95 4.17 1o1d41 SER 235 HB3 0.01 0.02 0.08 -0.04 3.93 4.01 1o1d41 LEU 236 H 0.03 0.32 -0.74 -0.55 8.37 7.44 1o1d41 LEU 236 HA 0.03 0.15 0.64 -0.75 4.35 4.42 1o1d41 LEU 236 HB2 0.08 0.04 -0.01 -0.04 1.64 1.71 1o1d41 LEU 236 HB3 0.06 -0.09 -0.08 -0.04 1.64 1.49 1o1d41 LEU 236 HG 0.06 -0.01 -0.30 -0.04 1.64 1.34 1o1d41 LEU 236 HD13 0.18 -0.01 -0.14 -0.04 0.93 0.92 1o1d41 LEU 236 HD23 0.05 0.07 0.06 -0.04 0.89 1.02 1o1d41 GLU 237 H 0.02 0.06 0.04 -0.55 8.60 8.18 1o1d41 GLU 237 HA 0.01 -0.08 0.51 -0.75 4.29 3.98 1o1d41 GLU 237 HB2 0.02 0.02 0.02 -0.04 2.09 2.11 1o1d41 GLU 237 HB3 0.02 -0.02 -0.14 -0.04 1.99 1.80 1o1d41 GLU 237 HG2 0.02 -0.03 0.09 -0.04 2.34 2.38 1o1d41 GLU 237 HG3 0.02 0.08 0.02 -0.04 2.34 2.42 1o1d41 LYS 238 H 0.01 0.32 0.01 -0.55 8.42 8.20 1o1d41 LYS 238 HA 0.01 0.06 0.80 -0.75 4.32 4.44 1o1d41 LYS 238 HB2 -0.03 0.12 -0.22 -0.04 1.87 1.69 1o1d41 LYS 238 HB3 -0.00 -0.04 0.15 -0.04 1.79 1.86 1o1d41 LYS 238 HG2 -0.01 0.01 -0.02 -0.04 1.46 1.41 1o1d41 LYS 238 HG3 0.03 -0.03 -0.13 -0.04 1.46 1.29 1o1d41 LYS 238 HD2 0.00 0.29 0.24 -0.04 1.69 2.18 1o1d41 LYS 238 HD3 -0.00 -0.03 0.03 -0.04 1.68 1.64 1o1d41 LYS 238 HE2 0.01 -0.04 0.05 -0.04 2.99 2.97 1o1d41 LYS 238 HE3 0.02 -0.01 0.02 -0.04 2.99 2.97 1o1d41 SER 239 H 0.03 0.17 0.10 -0.55 8.46 8.21 1o1d41 SER 239 HA 0.06 0.20 1.21 -0.75 4.49 5.20 1o1d41 SER 239 HB2 0.03 -0.07 0.06 -0.04 3.95 3.93 1o1d41 SER 239 HB3 0.03 -0.00 -0.15 -0.04 3.93 3.76 1o1d41 TYR 240 H 0.15 0.52 0.33 -0.55 8.29 8.73 1o1d41 TYR 240 HA -0.00 0.09 0.69 -0.75 4.56 4.58 1o1d41 TYR 240 HB2 -0.01 0.03 -0.04 -0.04 3.06 3.00 1o1d41 TYR 240 HB3 -0.02 -0.03 0.09 -0.04 2.98 2.97 1o1d41 TYR 240 HD2 -0.00 -0.04 -0.28 -0.04 7.15 6.78 1o1d41 TYR 240 HE2 0.00 -0.03 -0.15 -0.04 6.85 6.63 1o1d41 GLU 241 H -0.34 0.16 0.13 -0.55 8.60 8.00 1o1d41 GLU 241 HA -0.02 0.06 0.77 -0.75 4.29 4.34 1o1d41 GLU 241 HB2 -0.08 -0.07 0.07 -0.04 2.09 1.96 1o1d41 GLU 241 HB3 -0.16 -0.04 0.15 -0.04 1.99 1.90 1o1d41 GLU 241 HG2 -0.06 0.23 -0.19 -0.04 2.34 2.28 1o1d41 GLU 241 HG3 -0.03 0.19 0.03 -0.04 2.34 2.49 1o1d41 LEU 242 H 0.04 0.20 -0.13 -0.55 8.37 7.94 1o1d41 LEU 242 HA 0.23 0.04 0.25 -0.75 4.35 4.12 1o1d41 LEU 242 HB2 0.05 0.27 0.06 -0.04 1.64 1.99 1o1d41 LEU 242 HB3 0.05 -0.20 0.04 -0.04 1.64 1.49 1o1d41 LEU 242 HG 0.14 -0.00 0.06 -0.04 1.64 1.80 1o1d41 LEU 242 HD13 0.11 0.05 0.01 -0.04 0.93 1.06 1o1d41 LEU 242 HD23 0.04 -0.03 0.04 -0.04 0.89 0.90 1o1d41 PRO 243 HA 0.03 0.09 0.46 -0.51 4.44 4.51 1o1d41 PRO 243 HB2 0.03 -0.07 0.01 -0.04 2.28 2.21 1o1d41 PRO 243 HB3 0.03 0.01 0.10 -0.04 2.02 2.12 1o1d41 PRO 243 HG2 0.05 0.04 0.10 -0.04 2.03 2.17 1o1d41 PRO 243 HG3 0.06 0.04 0.11 -0.04 2.03 2.21 1o1d41 PRO 243 HD2 0.05 -0.02 0.15 -0.04 3.68 3.82 1o1d41 PRO 243 HD3 0.10 0.11 0.20 -0.04 3.65 4.03 1o1d41 ASP 244 H 0.02 -0.03 -0.35 -0.55 8.40 7.49 1o1d41 ASP 244 HA -0.00 0.19 0.60 -0.75 4.63 4.66 1o1d41 ASP 244 HB2 0.00 -0.04 0.13 -0.04 2.71 2.76 1o1d41 ASP 244 HB3 0.01 0.02 -0.01 -0.04 2.70 2.68 1o1d41 GLY 245 H -0.00 0.07 0.07 -0.55 8.43 8.02 1o1d41 GLY 245 HA2 -0.01 0.14 0.29 -0.51 4.01 3.92 1o1d41 GLY 245 HA3 -0.00 0.00 0.29 -0.51 4.01 3.79 1o1d41 GLN 246 H 0.00 0.00 -0.06 -0.55 8.47 7.87 1o1d41 GLN 246 HA 0.01 0.03 0.30 -0.75 4.36 3.95 1o1d41 GLN 246 HB2 0.00 -0.11 0.03 -0.04 2.15 2.03 1o1d41 GLN 246 HB3 0.00 0.02 0.12 -0.04 2.02 2.12 1o1d41 GLN 246 HG2 -0.00 0.01 0.04 -0.04 2.40 2.40 1o1d41 GLN 246 HG3 -0.01 -0.03 0.02 -0.04 2.39 2.33 1o1d41 GLN 246 HE21 0.03 0.05 -0.15 -0.04 6.97 6.86 1o1d41 GLN 246 HE22 0.01 0.04 -0.23 -0.04 7.69 7.47 1o1d41 VAL 247 H 0.01 0.04 0.13 -0.55 8.24 7.87 1o1d41 VAL 247 HA 0.02 0.14 0.69 -0.75 4.13 4.23 1o1d41 VAL 247 HB 0.02 -0.00 -0.05 -0.04 2.12 2.05 1o1d41 VAL 247 HG13 -0.01 0.07 0.03 -0.04 0.97 1.02 1o1d41 VAL 247 HG23 0.02 -0.03 0.08 -0.04 0.95 0.97 1o1d41 ILE 248 H 0.04 0.53 0.47 -0.55 8.25 8.74 1o1d41 ILE 248 HA -0.04 0.07 0.80 -0.75 4.18 4.26 1o1d41 ILE 248 HB -0.12 0.07 0.11 -0.04 1.89 1.90 1o1d41 ILE 248 HG12 -0.53 0.01 -0.08 -0.04 1.49 0.84 1o1d41 ILE 248 HG13 -1.13 0.02 0.10 -0.04 1.21 0.15 1o1d41 ILE 248 HG23 0.03 0.05 0.02 -0.04 0.93 0.99 1o1d41 ILE 248 HD13 -0.65 -0.02 -0.04 -0.04 0.88 0.13 1o1d41 THR 249 H 0.20 0.21 0.15 -0.55 8.28 8.29 1o1d41 THR 249 HA 0.06 0.17 0.86 -0.75 4.39 4.73 1o1d41 THR 249 HB 0.08 0.04 -0.10 -0.04 4.32 4.30 1o1d41 THR 249 HG23 0.12 -0.00 -0.02 -0.04 1.22 1.27 1o1d41 ILE 250 H 0.04 0.58 -0.00 -0.55 8.25 8.32 1o1d41 ILE 250 HA 0.05 0.06 0.74 -0.75 4.18 4.27 1o1d41 ILE 250 HB 0.01 0.24 0.14 -0.04 1.89 2.23 1o1d41 ILE 250 HG12 -0.04 -0.02 -0.14 -0.04 1.49 1.25 1o1d41 ILE 250 HG13 0.05 0.05 -0.08 -0.04 1.21 1.19 1o1d41 ILE 250 HG23 -0.03 -0.01 -0.28 -0.04 0.93 0.57 1o1d41 ILE 250 HD13 -0.03 -0.03 -0.41 -0.04 0.88 0.37 1o1d41 GLY 251 H -0.00 0.09 0.03 -0.55 8.43 8.00 1o1d41 GLY 251 HA2 0.00 0.12 0.96 -0.51 4.01 4.58 1o1d41 GLY 251 HA3 0.00 0.05 0.40 -0.51 4.01 3.95 1o1d41 ASN 252 H -0.06 0.03 0.16 -0.55 8.53 8.11 1o1d41 ASN 252 HA -0.19 0.17 0.27 -0.75 4.76 4.25 1o1d41 ASN 252 HB2 -0.13 -0.03 0.18 -0.04 2.88 2.86 1o1d41 ASN 252 HB3 -0.12 0.06 0.07 -0.04 2.79 2.77 1o1d41 ASN 252 HD21 -0.01 0.10 0.05 -0.04 7.03 7.14 1o1d41 ASN 252 HD22 -0.04 0.02 0.09 -0.04 7.74 7.76 1o1d41 GLU 253 H -0.17 0.16 0.09 -0.55 8.60 8.14 1o1d41 GLU 253 HA -0.25 -0.03 0.37 -0.75 4.29 3.62 1o1d41 GLU 253 HB2 -0.12 0.05 -0.10 -0.04 2.09 1.88 1o1d41 GLU 253 HB3 -0.13 0.08 0.08 -0.04 1.99 1.98 1o1d41 GLU 253 HG2 -0.05 -0.01 -0.12 -0.04 2.34 2.12 1o1d41 GLU 253 HG3 -0.03 0.15 -0.11 -0.04 2.34 2.31 1o1d41 ARG 254 H -0.13 0.05 -0.73 -0.55 8.46 7.09 1o1d41 ARG 254 HA -0.01 0.04 0.31 -0.75 4.34 3.93 1o1d41 ARG 254 HB2 -0.06 -0.10 -0.32 -0.04 1.90 1.37 1o1d41 ARG 254 HB3 -0.04 0.11 -0.01 -0.04 1.80 1.82 1o1d41 ARG 254 HG2 -0.03 -0.02 -0.04 -0.04 1.67 1.54 1o1d41 ARG 254 HG3 -0.05 -0.05 -0.12 -0.04 1.67 1.41 1o1d41 ARG 254 HD2 -0.08 0.08 0.03 -0.04 3.22 3.20 1o1d41 ARG 254 HD3 -0.08 -0.07 0.01 -0.04 3.22 3.04 1o1d41 PHE 255 H -0.36 0.44 -0.09 -0.55 8.34 7.78 1o1d41 PHE 255 HA 0.22 0.41 1.01 -0.75 4.62 5.51 1o1d41 PHE 255 HB2 0.81 -0.16 0.04 -0.04 3.15 3.80 1o1d41 PHE 255 HB3 0.29 0.05 -0.09 -0.04 3.06 3.26 1o1d41 PHE 255 HD2 0.14 0.00 -0.22 -0.04 7.28 7.16 1o1d41 PHE 255 HE2 0.11 0.01 -0.09 -0.04 7.38 7.37 1o1d41 PHE 255 HZ 0.10 -0.02 -0.40 -0.04 7.32 6.96 1o1d41 ARG 256 H -0.27 0.12 -0.06 -0.55 8.46 7.69 1o1d41 ARG 256 HA 0.13 0.03 0.50 -0.75 4.34 4.24 1o1d41 ARG 256 HB2 -0.05 0.07 0.07 -0.04 1.90 1.95 1o1d41 ARG 256 HB3 0.08 0.02 0.06 -0.04 1.80 1.92 1o1d41 ARG 256 HG2 -0.29 0.01 -0.08 -0.04 1.67 1.27 1o1d41 ARG 256 HG3 -0.46 -0.04 -0.22 -0.04 1.67 0.91 1o1d41 ARG 256 HD2 -0.10 0.04 -0.02 -0.04 3.22 3.10 1o1d41 ARG 256 HD3 -0.19 -0.02 -0.09 -0.04 3.22 2.88 1o1d41 CYS 257 H 0.05 0.37 -0.31 -0.55 8.50 8.07 1o1d41 CYS 257 HA 0.39 0.03 0.49 -0.75 4.58 4.73 1o1d41 CYS 257 HB2 0.03 -0.00 0.03 -0.04 2.97 2.98 1o1d41 CYS 257 HB3 0.01 0.16 0.06 -0.04 2.97 3.16 1o1d41 PRO 258 HA -0.25 -0.01 0.55 -0.51 4.44 4.22 1o1d41 PRO 258 HB2 0.15 0.11 0.09 -0.04 2.28 2.59 1o1d41 PRO 258 HB3 -0.35 -0.02 0.02 -0.04 2.02 1.62 1o1d41 PRO 258 HG2 -0.39 0.14 -0.13 -0.04 2.03 1.61 1o1d41 PRO 258 HG3 -1.32 -0.03 -0.08 -0.04 2.03 0.56 1o1d41 PRO 258 HD2 0.10 0.24 0.23 -0.04 3.68 4.21 1o1d41 PRO 258 HD3 -0.08 0.07 0.11 -0.04 3.65 3.71 1o1d41 GLU 259 H -0.19 0.54 -0.26 -0.55 8.60 8.14 1o1d41 GLU 259 HA -0.12 -0.05 0.41 -0.75 4.29 3.77 1o1d41 GLU 259 HB2 -1.29 0.21 0.15 -0.04 2.09 1.12 1o1d41 GLU 259 HB3 -0.41 0.12 0.04 -0.04 1.99 1.70 1o1d41 GLU 259 HG2 -0.39 -0.03 0.00 -0.04 2.34 1.89 1o1d41 GLU 259 HG3 -0.81 -0.07 0.03 -0.04 2.34 1.45 1o1d41 THR 260 H -0.25 0.44 -0.70 -0.55 8.28 7.22 1o1d41 THR 260 HA -0.68 0.16 0.34 -0.75 4.39 3.46 1o1d41 THR 260 HB -0.22 -0.04 0.00 -0.04 4.32 4.03 1o1d41 THR 260 HG23 -0.32 -0.05 -0.09 -0.04 1.22 0.72 1o1d41 LEU 261 H -0.26 0.32 -0.19 -0.55 8.37 7.69 1o1d41 LEU 261 HA -0.24 0.02 0.33 -0.75 4.35 3.72 1o1d41 LEU 261 HB2 -0.52 0.23 0.08 -0.04 1.64 1.39 1o1d41 LEU 261 HB3 -0.49 -0.12 -0.01 -0.04 1.64 0.98 1o1d41 LEU 261 HG -0.12 0.00 -0.00 -0.04 1.64 1.48 1o1d41 LEU 261 HD13 0.02 0.01 -0.02 -0.04 0.93 0.89 1o1d41 LEU 261 HD23 -0.09 -0.03 -0.08 -0.04 0.89 0.65 1o1d41 PHE 262 H -0.22 0.33 -0.41 -0.55 8.34 7.49 1o1d41 PHE 262 HA 0.12 -0.07 0.76 -0.75 4.62 4.68 1o1d41 PHE 262 HB2 -0.06 0.10 0.03 -0.04 3.15 3.19 1o1d41 PHE 262 HB3 -0.01 -0.05 0.02 -0.04 3.06 2.97 1o1d41 PHE 262 HD2 0.24 -0.05 -0.03 -0.04 7.28 7.40 1o1d41 PHE 262 HE2 0.14 0.00 -0.11 -0.04 7.38 7.38 1o1d41 PHE 262 HZ 0.06 0.07 -0.06 -0.04 7.32 7.35 1o1d41 GLN 263 H -0.24 0.54 -0.08 -0.55 8.47 8.15 1o1d41 GLN 263 HA -0.04 0.16 0.85 -0.75 4.36 4.57 1o1d41 GLN 263 HB2 -0.86 0.11 0.15 -0.04 2.15 1.51 1o1d41 GLN 263 HB3 -0.09 -0.12 0.07 -0.04 2.02 1.83 1o1d41 GLN 263 HG2 0.05 -0.02 -0.02 -0.04 2.40 2.37 1o1d41 GLN 263 HG3 0.01 0.07 -0.11 -0.04 2.39 2.32 1o1d41 GLN 263 HE21 0.01 -0.06 -0.04 -0.04 6.97 6.83 1o1d41 GLN 263 HE22 0.08 0.00 -0.05 -0.04 7.69 7.68 1o1d41 PRO 264 HA -0.13 0.12 0.53 -0.51 4.44 4.45 1o1d41 PRO 264 HB2 -0.04 0.19 -0.20 -0.04 2.28 2.18 1o1d41 PRO 264 HB3 -0.07 -0.09 -0.04 -0.04 2.02 1.78 1o1d41 PRO 264 HG2 -0.06 0.23 -0.49 -0.04 2.03 1.67 1o1d41 PRO 264 HG3 -0.10 0.04 -0.24 -0.04 2.03 1.70 1o1d41 PRO 264 HD2 -0.03 0.16 0.03 -0.04 3.68 3.81 1o1d41 PRO 264 HD3 -0.03 0.18 -0.43 -0.04 3.65 3.33 1o1d41 SER 265 H -0.00 0.12 -0.21 -0.55 8.46 7.82 1o1d41 SER 265 HA 0.03 0.14 0.47 -0.75 4.49 4.38 1o1d41 SER 265 HB2 0.08 -0.00 0.02 -0.04 3.95 4.00 1o1d41 SER 265 HB3 0.04 0.09 0.08 -0.04 3.93 4.10 1o1d41 PHE 266 H 0.18 0.30 -0.49 -0.55 8.34 7.78 1o1d41 PHE 266 HA -0.06 0.05 0.41 -0.75 4.62 4.26 1o1d41 PHE 266 HB2 -0.32 0.15 0.01 -0.04 3.15 2.94 1o1d41 PHE 266 HB3 -0.50 -0.02 -0.04 -0.04 3.06 2.46 1o1d41 PHE 266 HD2 -0.11 -0.02 -0.05 -0.04 7.28 7.05 1o1d41 PHE 266 HE2 -0.04 -0.01 0.01 -0.04 7.38 7.29 1o1d41 PHE 266 HZ -0.07 -0.06 -0.03 -0.04 7.32 7.12 1o1d41 ILE 267 H -0.01 0.41 -0.47 -0.55 8.25 7.62 1o1d41 ILE 267 HA 0.00 0.21 0.82 -0.75 4.18 4.46 1o1d41 ILE 267 HB -0.04 -0.04 0.15 -0.04 1.89 1.92 1o1d41 ILE 267 HG12 -0.15 -0.01 0.01 -0.04 1.49 1.29 1o1d41 ILE 267 HG13 -0.07 0.13 0.01 -0.04 1.21 1.25 1o1d41 ILE 267 HG23 -0.29 -0.02 -0.21 -0.04 0.93 0.38 1o1d41 ILE 267 HD13 -0.08 -0.03 -0.03 -0.04 0.88 0.70 1o1d41 GLY 268 H 0.02 0.35 -0.19 -0.55 8.43 8.06 1o1d41 GLY 268 HA2 0.01 0.02 0.28 -0.51 4.01 3.81 1o1d41 GLY 268 HA3 0.00 0.03 0.30 -0.51 4.01 3.84 1o1d41 MET 269 H -0.02 0.38 -0.37 -0.55 8.47 7.92 1o1d41 MET 269 HA -0.02 0.13 0.96 -0.75 4.52 4.84 1o1d41 MET 269 HB2 -0.05 0.12 0.04 -0.04 2.15 2.22 1o1d41 MET 269 HB3 -0.04 -0.12 -0.06 -0.04 2.03 1.77 1o1d41 MET 269 HG2 -0.03 0.04 -0.00 -0.04 2.63 2.59 1o1d41 MET 269 HG3 -0.04 0.08 -0.07 -0.04 2.56 2.48 1o1d41 MET 269 HE3 -0.05 -0.04 0.00 -0.04 2.10 1.97 1o1d41 GLU 270 H -0.02 0.14 0.07 -0.55 8.60 8.25 1o1d41 GLU 270 HA -0.01 0.17 0.68 -0.75 4.29 4.38 1o1d41 GLU 270 HB2 -0.01 -0.02 0.06 -0.04 2.09 2.08 1o1d41 GLU 270 HB3 -0.01 0.01 0.06 -0.04 1.99 2.00 1o1d41 GLU 270 HG2 -0.00 0.04 -0.14 -0.04 2.34 2.20 1o1d41 GLU 270 HG3 -0.00 -0.00 -0.02 -0.04 2.34 2.27 1o1d41 SER 271 H -0.03 -0.04 -0.10 -0.55 8.46 7.75 1o1d41 SER 271 HA -0.03 0.04 0.42 -0.75 4.49 4.17 1o1d41 SER 271 HB2 -0.05 0.01 0.08 -0.04 3.95 3.95 1o1d41 SER 271 HB3 -0.05 -0.05 0.09 -0.04 3.93 3.88 1o1d41 ALA 272 H -0.03 0.04 0.10 -0.55 8.40 7.97 1o1d41 ALA 272 HA -0.03 0.14 0.49 -0.75 4.34 4.19 1o1d41 ALA 272 HB3 -0.04 -0.00 0.05 -0.04 1.41 1.37 1o1d41 GLY 273 H -0.09 0.10 0.16 -0.55 8.43 8.04 1o1d41 GLY 273 HA2 -0.07 0.26 0.81 -0.51 4.01 4.51 1o1d41 GLY 273 HA3 -0.00 0.18 0.28 -0.51 4.01 3.96 1o1d41 ILE 274 H -0.09 0.49 0.19 -0.55 8.25 8.29 1o1d41 ILE 274 HA -0.03 0.01 0.33 -0.75 4.18 3.73 1o1d41 ILE 274 HB -0.22 0.25 0.11 -0.04 1.89 1.99 1o1d41 ILE 274 HG12 -0.13 0.02 -0.01 -0.04 1.49 1.34 1o1d41 ILE 274 HG13 -0.04 -0.03 0.01 -0.04 1.21 1.12 1o1d41 ILE 274 HG23 0.06 -0.02 -0.10 -0.04 0.93 0.83 1o1d41 ILE 274 HD13 -0.09 0.01 0.05 -0.04 0.88 0.80 1o1d41 HIS 275 H 0.35 0.15 -0.16 -0.55 8.41 8.21 1o1d41 HIS 275 HA 0.13 0.08 0.31 -0.75 4.63 4.40 1o1d41 HIS 275 HB2 0.11 0.06 -0.08 -0.04 3.26 3.31 1o1d41 HIS 275 HB3 0.26 -0.00 0.03 -0.04 3.20 3.44 1o1d41 HIS 275 HD2 0.02 0.11 -0.21 -0.04 6.97 6.85 1o1d41 HIS 275 HE1 0.13 0.23 0.10 -0.04 7.75 8.17 1o1d41 GLU 276 H -0.94 0.27 0.02 -0.55 8.60 7.40 1o1d41 GLU 276 HA -0.08 0.13 0.52 -0.75 4.29 4.10 1o1d41 GLU 276 HB2 -0.29 0.04 0.19 -0.04 2.09 1.98 1o1d41 GLU 276 HB3 -0.08 -0.00 -0.06 -0.04 1.99 1.81 1o1d41 GLU 276 HG2 -0.08 0.06 0.07 -0.04 2.34 2.34 1o1d41 GLU 276 HG3 -0.25 -0.01 0.07 -0.04 2.34 2.11 1o1d41 THR 277 H -0.11 0.47 -0.31 -0.55 8.28 7.78 1o1d41 THR 277 HA -0.00 0.03 0.30 -0.75 4.39 3.96 1o1d41 THR 277 HB -0.04 0.11 -0.19 -0.04 4.32 4.16 1o1d41 THR 277 HG23 -0.03 -0.00 -0.25 -0.04 1.22 0.89 1o1d41 THR 278 H 0.03 0.52 -0.10 -0.55 8.28 8.18 1o1d41 THR 278 HA 0.01 -0.01 0.32 -0.75 4.39 3.95 1o1d41 THR 278 HB 0.12 0.16 0.13 -0.04 4.32 4.69 1o1d41 THR 278 HG23 0.06 -0.01 -0.14 -0.04 1.22 1.09 1o1d41 TYR 279 H 0.17 0.34 -0.44 -0.55 8.29 7.81 1o1d41 TYR 279 HA 0.01 0.02 0.31 -0.75 4.56 4.15 1o1d41 TYR 279 HB2 0.09 0.03 0.09 -0.04 3.06 3.23 1o1d41 TYR 279 HB3 0.02 0.18 0.19 -0.04 2.98 3.33 1o1d41 TYR 279 HD2 0.13 0.01 -0.13 -0.04 7.15 7.11 1o1d41 TYR 279 HE2 0.09 0.02 -0.10 -0.04 6.85 6.82 1o1d41 ASN 280 H 0.12 0.54 -0.03 -0.55 8.53 8.62 1o1d41 ASN 280 HA -0.02 -0.00 0.20 -0.75 4.76 4.19 1o1d41 ASN 280 HB2 0.02 0.02 0.10 -0.04 2.88 2.97 1o1d41 ASN 280 HB3 0.02 -0.01 0.01 -0.04 2.79 2.77 1o1d41 ASN 280 HD21 0.19 -0.04 -0.02 -0.04 7.03 7.12 1o1d41 ASN 280 HD22 0.25 -0.01 -0.04 -0.04 7.74 7.90 1o1d41 SER 281 H -0.04 0.45 -0.35 -0.55 8.46 7.98 1o1d41 SER 281 HA -0.05 0.16 0.31 -0.75 4.49 4.15 1o1d41 SER 281 HB2 -0.04 0.10 0.13 -0.04 3.95 4.09 1o1d41 SER 281 HB3 -0.08 -0.01 0.02 -0.04 3.93 3.82 1o1d41 ILE 282 H -0.16 0.36 -0.30 -0.55 8.25 7.60 1o1d41 ILE 282 HA -0.18 -0.07 0.31 -0.75 4.18 3.48 1o1d41 ILE 282 HB -0.39 0.23 0.22 -0.04 1.89 1.91 1o1d41 ILE 282 HG12 -0.32 -0.14 -0.04 -0.04 1.49 0.95 1o1d41 ILE 282 HG13 -0.20 0.22 0.07 -0.04 1.21 1.27 1o1d41 ILE 282 HG23 -0.63 -0.03 -0.10 -0.04 0.93 0.12 1o1d41 ILE 282 HD13 -0.57 -0.03 -0.17 -0.04 0.88 0.07 1o1d41 MET 283 H -0.35 0.47 0.00 -0.55 8.47 8.04 1o1d41 MET 283 HA -0.13 0.06 0.55 -0.75 4.52 4.25 1o1d41 MET 283 HB2 -0.35 0.03 0.10 -0.04 2.15 1.89 1o1d41 MET 283 HB3 -0.09 -0.03 0.14 -0.04 2.03 2.02 1o1d41 MET 283 HG2 -0.03 -0.04 0.03 -0.04 2.63 2.56 1o1d41 MET 283 HG3 -0.06 -0.03 0.06 -0.04 2.56 2.49 1o1d41 MET 283 HE3 0.15 -0.01 0.00 -0.04 2.10 2.20 1o1d41 LYS 284 H -0.09 0.33 -0.74 -0.55 8.42 7.36 1o1d41 LYS 284 HA -0.01 0.06 0.84 -0.75 4.32 4.45 1o1d41 LYS 284 HB2 -0.03 0.17 0.16 -0.04 1.87 2.13 1o1d41 LYS 284 HB3 0.02 -0.05 0.09 -0.04 1.79 1.81 1o1d41 LYS 284 HG2 0.01 -0.07 0.12 -0.04 1.46 1.48 1o1d41 LYS 284 HG3 -0.01 -0.02 -0.02 -0.04 1.46 1.37 1o1d41 LYS 284 HD2 0.00 -0.01 0.02 -0.04 1.69 1.67 1o1d41 LYS 284 HD3 0.04 0.17 0.16 -0.04 1.68 2.01 1o1d41 LYS 284 HE2 0.02 -0.05 0.04 -0.04 2.99 2.96 1o1d41 LYS 284 HE3 0.01 -0.05 -0.01 -0.04 2.99 2.90 1o1d41 CYS 285 H -0.05 0.40 -0.03 -0.55 8.50 8.28 1o1d41 CYS 285 HA 0.05 0.08 0.75 -0.75 4.58 4.71 1o1d41 CYS 285 HB2 -0.06 0.21 0.15 -0.04 2.97 3.23 1o1d41 CYS 285 HB3 -0.02 -0.12 0.09 -0.04 2.97 2.88 1o1d41 ASP 286 H 0.00 0.07 0.13 -0.55 8.40 8.06 1o1d41 ASP 286 HA -0.02 0.06 0.58 -0.75 4.63 4.50 1o1d41 ASP 286 HB2 -0.04 0.10 0.15 -0.04 2.71 2.88 1o1d41 ASP 286 HB3 -0.06 -0.00 0.18 -0.04 2.70 2.77 1o1d41 ILE 287 H -0.02 0.16 0.20 -0.55 8.25 8.05 1o1d41 ILE 287 HA 0.00 0.21 0.39 -0.75 4.18 4.02 1o1d41 ILE 287 HB 0.00 -0.03 -0.03 -0.04 1.89 1.78 1o1d41 ILE 287 HG12 -0.00 0.04 0.05 -0.04 1.49 1.55 1o1d41 ILE 287 HG13 -0.00 0.13 0.12 -0.04 1.21 1.42 1o1d41 ILE 287 HG23 0.02 0.02 -0.00 -0.04 0.93 0.93 1o1d41 ILE 287 HD13 -0.01 -0.03 0.11 -0.04 0.88 0.91 1o1d41 ASP 288 H -0.01 0.09 -0.02 -0.55 8.40 7.90 1o1d41 ASP 288 HA 0.02 0.15 0.59 -0.75 4.63 4.63 1o1d41 ASP 288 HB2 -0.03 -0.02 0.04 -0.04 2.71 2.65 1o1d41 ASP 288 HB3 0.00 0.05 0.04 -0.04 2.70 2.75 1o1d41 ILE 289 H -0.02 0.17 -0.44 -0.55 8.25 7.41 1o1d41 ILE 289 HA 0.08 0.16 0.62 -0.75 4.18 4.29 1o1d41 ILE 289 HB 0.15 -0.04 0.08 -0.04 1.89 2.04 1o1d41 ILE 289 HG12 -0.03 0.18 0.03 -0.04 1.49 1.63 1o1d41 ILE 289 HG13 0.00 0.03 -0.28 -0.04 1.21 0.93 1o1d41 ILE 289 HG23 -0.26 -0.02 -0.06 -0.04 0.93 0.56 1o1d41 ILE 289 HD13 0.00 -0.01 -0.03 -0.04 0.88 0.80 1o1d41 ARG 290 H 0.02 0.22 -0.33 -0.55 8.46 7.82 1o1d41 ARG 290 HA -0.04 0.03 0.22 -0.75 4.34 3.79 1o1d41 ARG 290 HB2 0.09 0.08 0.04 -0.04 1.90 2.06 1o1d41 ARG 290 HB3 0.08 -0.02 0.02 -0.04 1.80 1.84 1o1d41 ARG 290 HG2 -0.05 0.09 -0.05 -0.04 1.67 1.62 1o1d41 ARG 290 HG3 0.01 -0.09 0.06 -0.04 1.67 1.60 1o1d41 ARG 290 HD2 0.08 -0.06 -0.06 -0.04 3.22 3.14 1o1d41 ARG 290 HD3 -0.09 0.12 -0.22 -0.04 3.22 2.99 1o1d41 LYS 291 H 0.09 0.21 -0.29 -0.55 8.42 7.87 1o1d41 LYS 291 HA 0.21 0.10 0.40 -0.75 4.32 4.29 1o1d41 LYS 291 HB2 0.08 0.01 0.08 -0.04 1.87 1.99 1o1d41 LYS 291 HB3 0.08 0.01 0.07 -0.04 1.79 1.90 1o1d41 LYS 291 HG2 0.07 0.00 -0.15 -0.04 1.46 1.34 1o1d41 LYS 291 HG3 0.05 -0.00 -0.03 -0.04 1.46 1.44 1o1d41 LYS 291 HD2 0.05 -0.03 0.04 -0.04 1.69 1.71 1o1d41 LYS 291 HD3 0.07 -0.00 0.01 -0.04 1.68 1.71 1o1d41 LYS 291 HE2 0.05 -0.05 0.01 -0.04 2.99 2.96 1o1d41 LYS 291 HE3 0.05 -0.01 0.07 -0.04 2.99 3.06 1o1d41 ASP 292 H 0.09 0.23 -0.33 -0.55 8.40 7.83 1o1d41 ASP 292 HA 0.06 0.07 0.26 -0.75 4.63 4.27 1o1d41 ASP 292 HB2 0.11 0.19 0.17 -0.04 2.71 3.14 1o1d41 ASP 292 HB3 0.06 -0.02 -0.09 -0.04 2.70 2.61 1o1d41 LEU 293 H 0.03 0.37 -0.04 -0.55 8.37 8.18 1o1d41 LEU 293 HA -0.01 -0.03 0.29 -0.75 4.35 3.85 1o1d41 LEU 293 HB2 -0.10 0.09 0.07 -0.04 1.64 1.65 1o1d41 LEU 293 HB3 -0.17 0.02 -0.06 -0.04 1.64 1.39 1o1d41 LEU 293 HG -0.04 -0.03 -0.14 -0.04 1.64 1.38 1o1d41 LEU 293 HD13 0.05 -0.00 -0.09 -0.04 0.93 0.85 1o1d41 LEU 293 HD23 -0.06 0.01 -0.12 -0.04 0.89 0.67 1o1d41 TYR 294 H 0.07 0.39 -0.43 -0.55 8.29 7.77 1o1d41 TYR 294 HA 0.03 -0.04 0.14 -0.75 4.56 3.93 1o1d41 TYR 294 HB2 0.03 0.11 0.12 -0.04 3.06 3.27 1o1d41 TYR 294 HB3 0.03 0.17 0.01 -0.04 2.98 3.14 1o1d41 TYR 294 HD2 0.04 0.04 -0.05 -0.04 7.15 7.14 1o1d41 TYR 294 HE2 0.08 -0.03 -0.06 -0.04 6.85 6.79 1o1d41 ALA 295 H 0.12 0.38 -0.24 -0.55 8.40 8.11 1o1d41 ALA 295 HA 0.08 0.03 0.55 -0.75 4.34 4.24 1o1d41 ALA 295 HB3 0.05 -0.02 0.06 -0.04 1.41 1.47 1o1d41 ASN 296 H 0.05 0.44 -0.54 -0.55 8.53 7.94 1o1d41 ASN 296 HA 0.03 0.14 0.79 -0.75 4.76 4.96 1o1d41 ASN 296 HB2 0.02 -0.02 0.13 -0.04 2.88 2.97 1o1d41 ASN 296 HB3 0.01 -0.11 0.27 -0.04 2.79 2.91 1o1d41 ASN 296 HD21 0.02 -0.10 -0.14 -0.04 7.03 6.77 1o1d41 ASN 296 HD22 0.03 0.40 -0.24 -0.04 7.74 7.89 1o1d41 ASN 297 H 0.04 0.69 0.17 -0.55 8.53 8.89 1o1d41 ASN 297 HA 0.02 0.19 0.83 -0.75 4.76 5.05 1o1d41 ASN 297 HB2 0.06 0.11 0.12 -0.04 2.88 3.13 1o1d41 ASN 297 HB3 0.05 -0.15 0.24 -0.04 2.79 2.88 1o1d41 ASN 297 HD21 0.05 -0.07 -0.07 -0.04 7.03 6.90 1o1d41 ASN 297 HD22 0.05 -0.00 -0.13 -0.04 7.74 7.61 1o1d41 VAL 298 H 0.01 0.60 0.36 -0.55 8.24 8.66 1o1d41 VAL 298 HA 0.01 0.21 0.90 -0.75 4.13 4.50 1o1d41 VAL 298 HB 0.01 -0.04 0.03 -0.04 2.12 2.07 1o1d41 VAL 298 HG13 0.01 -0.03 -0.29 -0.04 0.97 0.61 1o1d41 VAL 298 HG23 0.00 0.01 -0.12 -0.04 0.95 0.80 1o1d41 MET 299 H 0.01 0.61 0.37 -0.55 8.47 8.92 1o1d41 MET 299 HA 0.02 0.18 1.10 -0.75 4.52 5.07 1o1d41 MET 299 HB2 0.02 0.15 0.17 -0.04 2.15 2.46 1o1d41 MET 299 HB3 0.01 -0.03 0.04 -0.04 2.03 2.00 1o1d41 MET 299 HG2 0.02 -0.02 0.00 -0.04 2.63 2.60 1o1d41 MET 299 HG3 0.03 0.05 0.14 -0.04 2.56 2.74 1o1d41 MET 299 HE3 0.03 -0.00 -0.16 -0.04 2.10 1.93 1o1d41 SER 300 H 0.01 0.63 0.37 -0.55 8.46 8.93 1o1d41 SER 300 HA -0.01 0.17 0.51 -0.75 4.49 4.41 1o1d41 SER 300 HB2 0.02 -0.10 0.13 -0.04 3.95 3.96 1o1d41 SER 300 HB3 0.01 0.13 -0.15 -0.04 3.93 3.88 1o1d41 GLY 301 H -0.02 0.49 0.03 -0.55 8.43 8.38 1o1d41 GLY 301 HA2 -0.01 -0.05 0.36 -0.51 4.01 3.80 1o1d41 GLY 301 HA3 -0.01 0.10 0.82 -0.51 4.01 4.41 1o1d41 GLY 302 H -0.04 0.04 0.21 -0.55 8.43 8.09 1o1d41 GLY 302 HA2 -0.13 0.09 0.31 -0.51 4.01 3.78 1o1d41 GLY 302 HA3 -0.08 -0.01 0.40 -0.51 4.01 3.81 1o1d41 THR 303 H -0.07 0.31 -0.03 -0.55 8.28 7.94 1o1d41 THR 303 HA -0.33 0.09 0.32 -0.75 4.39 3.72 1o1d41 THR 303 HB -0.02 0.07 -0.12 -0.04 4.32 4.21 1o1d41 THR 303 HG23 0.11 -0.01 -0.10 -0.04 1.22 1.18 1o1d41 THR 304 H -0.09 0.53 -0.47 -0.55 8.28 7.70 1o1d41 THR 304 HA 0.01 0.11 0.66 -0.75 4.39 4.42 1o1d41 THR 304 HB 0.01 -0.04 0.04 -0.04 4.32 4.29 1o1d41 THR 304 HG23 -0.00 0.00 -0.09 -0.04 1.22 1.09 1o1d41 MET 305 H -0.27 0.30 -0.42 -0.55 8.47 7.54 1o1d41 MET 305 HA -0.09 0.10 0.55 -0.75 4.52 4.34 1o1d41 MET 305 HB2 -0.24 0.09 0.05 -0.04 2.15 2.02 1o1d41 MET 305 HB3 -0.12 0.00 0.05 -0.04 2.03 1.92 1o1d41 MET 305 HG2 -0.14 0.03 -0.10 -0.04 2.63 2.38 1o1d41 MET 305 HG3 -0.15 -0.07 0.04 -0.04 2.56 2.34 1o1d41 MET 305 HE3 -0.07 0.05 0.05 -0.04 2.10 2.09 1o1d41 TYR 306 H -0.45 0.06 -0.26 -0.55 8.29 7.09 1o1d41 TYR 306 HA 0.02 0.23 0.27 -0.75 4.56 4.33 1o1d41 TYR 306 HB2 0.06 -0.12 -0.05 -0.04 3.06 2.91 1o1d41 TYR 306 HB3 0.09 0.03 -0.26 -0.04 2.98 2.80 1o1d41 TYR 306 HD2 0.06 0.11 -0.06 -0.04 7.15 7.21 1o1d41 TYR 306 HE2 0.02 -0.02 -0.06 -0.04 6.85 6.75 1o1d41 PRO 307 HA -0.07 -0.06 0.51 -0.51 4.44 4.30 1o1d41 PRO 307 HB2 -0.61 -0.01 0.11 -0.04 2.28 1.73 1o1d41 PRO 307 HB3 -0.23 -0.04 0.16 -0.04 2.02 1.88 1o1d41 PRO 307 HG2 -0.17 0.09 0.12 -0.04 2.03 2.02 1o1d41 PRO 307 HG3 -0.08 0.03 0.16 -0.04 2.03 2.11 1o1d41 PRO 307 HD2 -0.02 0.35 0.33 -0.04 3.68 4.30 1o1d41 PRO 307 HD3 0.03 0.19 0.27 -0.04 3.65 4.11 1o1d41 GLY 308 H -0.07 0.11 0.24 -0.55 8.43 8.16 1o1d41 GLY 308 HA2 -0.07 -0.12 0.38 -0.51 4.01 3.70 1o1d41 GLY 308 HA3 -0.10 0.29 0.39 -0.51 4.01 4.07 1o1d41 ILE 309 H 0.02 0.26 -0.14 -0.55 8.25 7.84 1o1d41 ILE 309 HA 0.16 0.09 0.45 -0.75 4.18 4.13 1o1d41 ILE 309 HB 0.17 0.30 -0.05 -0.04 1.89 2.27 1o1d41 ILE 309 HG12 0.12 -0.02 -0.16 -0.04 1.49 1.39 1o1d41 ILE 309 HG13 0.24 -0.11 0.01 -0.04 1.21 1.32 1o1d41 ILE 309 HG23 0.04 0.08 -0.06 -0.04 0.93 0.95 1o1d41 ILE 309 HD13 0.18 -0.02 -0.03 -0.04 0.88 0.97 1o1d41 ALA 310 H 0.02 0.07 -0.02 -0.55 8.40 7.93 1o1d41 ALA 310 HA 0.04 0.13 0.37 -0.75 4.34 4.13 1o1d41 ALA 310 HB3 0.01 0.05 0.07 -0.04 1.41 1.50 1o1d41 ASP 311 H -0.03 0.06 -0.19 -0.55 8.40 7.70 1o1d41 ASP 311 HA -0.03 0.08 0.29 -0.75 4.63 4.21 1o1d41 ASP 311 HB2 -0.08 0.09 0.08 -0.04 2.71 2.76 1o1d41 ASP 311 HB3 -0.07 0.03 0.02 -0.04 2.70 2.63 1o1d41 ARG 312 H -0.08 0.44 -0.32 -0.55 8.46 7.95 1o1d41 ARG 312 HA -0.21 -0.04 0.37 -0.75 4.34 3.70 1o1d41 ARG 312 HB2 -0.14 0.31 0.07 -0.04 1.90 2.09 1o1d41 ARG 312 HB3 -0.31 0.02 -0.04 -0.04 1.80 1.43 1o1d41 ARG 312 HG2 -0.40 -0.18 0.10 -0.04 1.67 1.16 1o1d41 ARG 312 HG3 -0.48 0.17 -0.09 -0.04 1.67 1.23 1o1d41 ARG 312 HD2 -1.16 -0.00 -0.06 -0.04 3.22 1.96 1o1d41 ARG 312 HD3 -0.45 -0.10 0.05 -0.04 3.22 2.67 1o1d41 MET 313 H 0.03 0.51 -0.28 -0.55 8.47 8.19 1o1d41 MET 313 HA 0.07 -0.05 0.27 -0.75 4.52 4.07 1o1d41 MET 313 HB2 0.10 0.17 0.21 -0.04 2.15 2.59 1o1d41 MET 313 HB3 0.10 -0.02 -0.03 -0.04 2.03 2.04 1o1d41 MET 313 HG2 0.36 0.03 -0.00 -0.04 2.63 2.97 1o1d41 MET 313 HG3 0.17 0.01 -0.05 -0.04 2.56 2.65 1o1d41 MET 313 HE3 0.14 0.02 -0.15 -0.04 2.10 2.07 1o1d41 GLN 314 H -0.00 0.52 -0.22 -0.55 8.47 8.22 1o1d41 GLN 314 HA 0.03 -0.00 0.36 -0.75 4.36 3.99 1o1d41 GLN 314 HB2 -0.01 0.10 0.21 -0.04 2.15 2.40 1o1d41 GLN 314 HB3 -0.02 0.01 0.03 -0.04 2.02 2.00 1o1d41 GLN 314 HG2 0.01 -0.05 0.02 -0.04 2.40 2.35 1o1d41 GLN 314 HG3 -0.00 -0.03 -0.03 -0.04 2.39 2.29 1o1d41 GLN 314 HE21 0.01 0.12 -0.06 -0.04 6.97 7.00 1o1d41 GLN 314 HE22 0.01 -0.05 -0.01 -0.04 7.69 7.59 1o1d41 LYS 315 H -0.05 0.57 -0.04 -0.55 8.42 8.34 1o1d41 LYS 315 HA -0.04 0.05 0.56 -0.75 4.32 4.14 1o1d41 LYS 315 HB2 -0.10 0.12 0.14 -0.04 1.87 1.99 1o1d41 LYS 315 HB3 -0.09 -0.04 0.02 -0.04 1.79 1.64 1o1d41 LYS 315 HG2 -0.05 0.01 0.01 -0.04 1.46 1.38 1o1d41 LYS 315 HG3 -0.07 -0.04 0.01 -0.04 1.46 1.33 1o1d41 LYS 315 HD2 -0.04 0.01 0.03 -0.04 1.69 1.65 1o1d41 LYS 315 HD3 -0.04 0.01 -0.01 -0.04 1.68 1.60 1o1d41 LYS 315 HE2 -0.04 0.00 0.01 -0.04 2.99 2.92 1o1d41 LYS 315 HE3 -0.06 -0.02 0.04 -0.04 2.99 2.91 1o1d41 GLU 316 H -0.06 0.35 -0.31 -0.55 8.60 8.03 1o1d41 GLU 316 HA -0.12 0.04 0.48 -0.75 4.29 3.94 1o1d41 GLU 316 HB2 -0.05 0.05 0.15 -0.04 2.09 2.21 1o1d41 GLU 316 HB3 0.01 -0.08 -0.02 -0.04 1.99 1.86 1o1d41 GLU 316 HG2 -0.35 0.01 -0.02 -0.04 2.34 1.94 1o1d41 GLU 316 HG3 -0.58 -0.08 -0.10 -0.04 2.34 1.53 1o1d41 ILE 317 H 0.06 0.59 -0.06 -0.55 8.25 8.28 1o1d41 ILE 317 HA 0.12 0.14 0.48 -0.75 4.18 4.16 1o1d41 ILE 317 HB 0.29 -0.02 0.02 -0.04 1.89 2.14 1o1d41 ILE 317 HG12 0.12 0.18 0.07 -0.04 1.49 1.83 1o1d41 ILE 317 HG13 0.11 0.05 -0.05 -0.04 1.21 1.27 1o1d41 ILE 317 HG23 0.19 0.02 -0.01 -0.04 0.93 1.09 1o1d41 ILE 317 HD13 0.26 -0.02 -0.05 -0.04 0.88 1.03 1o1d41 THR 318 H 0.02 0.43 -0.09 -0.55 8.28 8.08 1o1d41 THR 318 HA -0.03 0.04 0.37 -0.75 4.39 4.02 1o1d41 THR 318 HB -0.03 -0.00 -0.02 -0.04 4.32 4.23 1o1d41 THR 318 HG23 -0.02 0.01 0.06 -0.04 1.22 1.23 1o1d41 ALA 319 H -0.02 0.29 -0.31 -0.55 8.40 7.81 1o1d41 ALA 319 HA -0.03 0.09 0.37 -0.75 4.34 4.01 1o1d41 ALA 319 HB3 -0.04 0.01 0.11 -0.04 1.41 1.45 1o1d41 LEU 320 H -0.01 0.31 -0.65 -0.55 8.37 7.47 1o1d41 LEU 320 HA -0.12 0.13 0.81 -0.75 4.35 4.42 1o1d41 LEU 320 HB2 -0.09 0.08 0.04 -0.04 1.64 1.63 1o1d41 LEU 320 HB3 -0.42 -0.03 -0.07 -0.04 1.64 1.08 1o1d41 LEU 320 HG -0.17 0.02 0.04 -0.04 1.64 1.50 1o1d41 LEU 320 HD13 -0.41 -0.03 -0.02 -0.04 0.93 0.43 1o1d41 LEU 320 HD23 -0.51 -0.01 0.09 -0.04 0.89 0.42 1o1d41 ALA 321 H 0.01 0.34 0.08 -0.55 8.40 8.29 1o1d41 ALA 321 HA 0.18 0.06 0.60 -0.75 4.34 4.43 1o1d41 ALA 321 HB3 -0.29 -0.00 0.04 -0.04 1.41 1.11 1o1d41 PRO 322 HA -0.01 0.04 0.44 -0.51 4.44 4.40 1o1d41 PRO 322 HB2 -0.02 -0.06 0.06 -0.04 2.28 2.22 1o1d41 PRO 322 HB3 0.01 0.01 0.09 -0.04 2.02 2.09 1o1d41 PRO 322 HG2 0.05 0.02 0.06 -0.04 2.03 2.12 1o1d41 PRO 322 HG3 0.07 0.08 0.08 -0.04 2.03 2.22 1o1d41 PRO 322 HD2 -0.14 0.07 0.15 -0.04 3.68 3.71 1o1d41 PRO 322 HD3 0.11 0.17 0.24 -0.04 3.65 4.13 1o1d41 SER 323 H -0.02 0.12 0.17 -0.55 8.46 8.17 1o1d41 SER 323 HA -0.05 0.19 0.22 -0.75 4.49 4.10 1o1d41 SER 323 HB2 -0.02 -0.06 0.08 -0.04 3.95 3.91 1o1d41 SER 323 HB3 -0.02 0.01 0.10 -0.04 3.93 3.97 1o1d41 THR 324 H -0.03 0.01 -0.51 -0.55 8.28 7.20 1o1d41 THR 324 HA -0.02 0.06 0.43 -0.75 4.39 4.11 1o1d41 THR 324 HB -0.01 -0.00 0.05 -0.04 4.32 4.32 1o1d41 THR 324 HG23 -0.00 -0.02 -0.00 -0.04 1.22 1.16 1o1d41 MET 325 H -0.08 0.40 -0.40 -0.55 8.47 7.85 1o1d41 MET 325 HA -0.05 0.04 0.62 -0.75 4.52 4.38 1o1d41 MET 325 HB2 -0.19 -0.00 -0.00 -0.04 2.15 1.92 1o1d41 MET 325 HB3 -0.27 0.02 -0.16 -0.04 2.03 1.57 1o1d41 MET 325 HG2 -0.88 -0.03 -0.11 -0.04 2.63 1.57 1o1d41 MET 325 HG3 -0.15 0.16 -0.10 -0.04 2.56 2.43 1o1d41 MET 325 HE3 0.00 -0.02 -0.10 -0.04 2.10 1.94 1o1d41 LYS 326 H -0.01 0.14 0.13 -0.55 8.42 8.12 1o1d41 LYS 326 HA -0.02 0.11 0.80 -0.75 4.32 4.46 1o1d41 LYS 326 HB2 0.01 -0.01 0.04 -0.04 1.87 1.87 1o1d41 LYS 326 HB3 0.03 -0.02 0.12 -0.04 1.79 1.88 1o1d41 LYS 326 HG2 0.03 0.07 -0.21 -0.04 1.46 1.31 1o1d41 LYS 326 HG3 0.01 0.01 0.05 -0.04 1.46 1.48 1o1d41 LYS 326 HD2 0.01 -0.03 0.00 -0.04 1.69 1.63 1o1d41 LYS 326 HD3 0.02 -0.03 -0.01 -0.04 1.68 1.63 1o1d41 LYS 326 HE2 0.01 0.01 0.01 -0.04 2.99 2.98 1o1d41 LYS 326 HE3 0.01 -0.05 0.00 -0.04 2.99 2.91 1o1d41 ILE 327 H -0.00 0.14 0.12 -0.55 8.25 7.95 1o1d41 ILE 327 HA 0.11 0.26 0.63 -0.75 4.18 4.42 1o1d41 ILE 327 HB -0.00 -0.02 0.11 -0.04 1.89 1.94 1o1d41 ILE 327 HG12 -0.01 -0.05 -0.17 -0.04 1.49 1.22 1o1d41 ILE 327 HG13 0.10 -0.02 -0.11 -0.04 1.21 1.14 1o1d41 ILE 327 HG23 0.05 0.01 -0.03 -0.04 0.93 0.92 1o1d41 ILE 327 HD13 -0.25 0.06 -0.34 -0.04 0.88 0.30 1o1d41 LYS 328 H 0.09 0.51 0.19 -0.55 8.42 8.66 1o1d41 LYS 328 HA 0.03 -0.05 0.21 -0.75 4.32 3.76 1o1d41 LYS 328 HB2 0.03 0.12 0.04 -0.04 1.87 2.03 1o1d41 LYS 328 HB3 0.04 0.13 0.03 -0.04 1.79 1.95 1o1d41 LYS 328 HG2 0.02 -0.07 -0.27 -0.04 1.46 1.10 1o1d41 LYS 328 HG3 0.02 -0.06 -0.01 -0.04 1.46 1.37 1o1d41 LYS 328 HD2 0.02 -0.04 0.03 -0.04 1.69 1.66 1o1d41 LYS 328 HD3 0.02 0.22 0.07 -0.04 1.68 1.95 1o1d41 LYS 328 HE2 0.01 -0.03 0.01 -0.04 2.99 2.94 1o1d41 LYS 328 HE3 0.01 -0.02 -0.03 -0.04 2.99 2.90 1o1d41 ILE 329 H 0.03 0.14 0.01 -0.55 8.25 7.88 1o1d41 ILE 329 HA 0.04 0.23 0.83 -0.75 4.18 4.53 1o1d41 ILE 329 HB 0.03 -0.07 0.15 -0.04 1.89 1.96 1o1d41 ILE 329 HG12 0.04 -0.04 -0.01 -0.04 1.49 1.44 1o1d41 ILE 329 HG13 0.05 -0.02 -0.16 -0.04 1.21 1.04 1o1d41 ILE 329 HG23 0.05 0.01 -0.09 -0.04 0.93 0.85 1o1d41 ILE 329 HD13 0.08 0.02 -0.21 -0.04 0.88 0.72 1o1d41 ILE 330 H 0.02 0.63 0.26 -0.55 8.25 8.61 1o1d41 ILE 330 HA 0.01 0.04 0.74 -0.75 4.18 4.22 1o1d41 ILE 330 HB 0.01 0.00 0.13 -0.04 1.89 1.99 1o1d41 ILE 330 HG12 0.00 0.02 -0.00 -0.04 1.49 1.47 1o1d41 ILE 330 HG13 0.01 -0.03 -0.11 -0.04 1.21 1.04 1o1d41 ILE 330 HG23 -0.00 -0.00 -0.05 -0.04 0.93 0.83 1o1d41 ILE 330 HD13 0.02 0.04 -0.10 -0.04 0.88 0.80 1o1d41 ALA 331 H 0.00 0.21 0.07 -0.55 8.40 8.13 1o1d41 ALA 331 HA 0.00 0.15 0.82 -0.75 4.34 4.56 1o1d41 ALA 331 HB3 0.00 0.01 0.06 -0.04 1.41 1.43 1o1d41 PRO 332 HA -0.01 0.15 0.61 -0.51 4.44 4.69 1o1d41 PRO 332 HB2 -0.00 -0.11 0.01 -0.04 2.28 2.13 1o1d41 PRO 332 HB3 -0.00 0.08 0.13 -0.04 2.02 2.18 1o1d41 PRO 332 HG2 -0.01 0.09 0.00 -0.04 2.03 2.08 1o1d41 PRO 332 HG3 -0.01 0.06 -0.02 -0.04 2.03 2.02 1o1d41 PRO 332 HD2 -0.00 0.17 0.18 -0.04 3.68 3.98 1o1d41 PRO 332 HD3 -0.00 0.12 -0.14 -0.04 3.65 3.59 1o1d41 PRO 333 HA -0.03 0.16 0.53 -0.51 4.44 4.60 1o1d41 PRO 333 HB2 -0.01 0.05 0.04 -0.04 2.28 2.31 1o1d41 PRO 333 HB3 -0.01 0.06 0.14 -0.04 2.02 2.17 1o1d41 PRO 333 HG2 0.00 -0.02 0.13 -0.04 2.03 2.09 1o1d41 PRO 333 HG3 -0.00 0.08 0.10 -0.04 2.03 2.17 1o1d41 PRO 333 HD2 -0.00 0.09 0.26 -0.04 3.68 3.99 1o1d41 PRO 333 HD3 -0.01 0.19 0.24 -0.04 3.65 4.03 1o1d41 GLU 334 H -0.00 0.17 -0.06 -0.55 8.60 8.17 1o1d41 GLU 334 HA -0.04 0.18 0.44 -0.75 4.29 4.11 1o1d41 GLU 334 HB2 0.06 -0.06 -0.03 -0.04 2.09 2.02 1o1d41 GLU 334 HB3 0.07 0.06 0.09 -0.04 1.99 2.17 1o1d41 GLU 334 HG2 0.06 0.11 0.01 -0.04 2.34 2.47 1o1d41 GLU 334 HG3 0.03 0.00 0.03 -0.04 2.34 2.36 1o1d41 ARG 335 H -0.04 0.40 -0.83 -0.55 8.46 7.44 1o1d41 ARG 335 HA -0.01 -0.07 0.11 -0.75 4.34 3.61 1o1d41 ARG 335 HB2 -0.03 -0.13 0.05 -0.04 1.90 1.75 1o1d41 ARG 335 HB3 -0.03 0.21 0.05 -0.04 1.80 1.99 1o1d41 ARG 335 HG2 -0.06 0.09 -0.11 -0.04 1.67 1.55 1o1d41 ARG 335 HG3 -0.07 -0.07 -0.34 -0.04 1.67 1.16 1o1d41 ARG 335 HD2 -0.02 -0.12 -0.26 -0.04 3.22 2.78 1o1d41 ARG 335 HD3 -0.02 0.10 -0.09 -0.04 3.22 3.17 1o1d41 LYS 336 H -0.19 0.30 -0.32 -0.55 8.42 7.65 1o1d41 LYS 336 HA -0.14 -0.15 0.36 -0.75 4.32 3.64 1o1d41 LYS 336 HB2 -0.32 -0.08 0.08 -0.04 1.87 1.50 1o1d41 LYS 336 HB3 -0.23 0.07 0.02 -0.04 1.79 1.61 1o1d41 LYS 336 HG2 -0.38 0.09 -0.03 -0.04 1.46 1.10 1o1d41 LYS 336 HG3 -1.25 0.03 -0.16 -0.04 1.46 0.03 1o1d41 LYS 336 HD2 -0.38 -0.05 -0.05 -0.04 1.69 1.16 1o1d41 LYS 336 HD3 -0.22 0.02 -0.02 -0.04 1.68 1.42 1o1d41 LYS 336 HE2 -0.15 0.06 -0.02 -0.04 2.99 2.84 1o1d41 LYS 336 HE3 -0.33 0.00 -0.04 -0.04 2.99 2.58 1o1d41 TYR 337 H -0.16 0.79 -0.09 -0.55 8.29 8.29 1o1d41 TYR 337 HA 0.08 0.09 0.72 -0.75 4.56 4.70 1o1d41 TYR 337 HB2 0.07 0.14 0.07 -0.04 3.06 3.30 1o1d41 TYR 337 HB3 0.14 -0.08 0.15 -0.04 2.98 3.15 1o1d41 TYR 337 HD2 -0.02 0.03 0.03 -0.04 7.15 7.15 1o1d41 TYR 337 HE2 -0.06 -0.00 -0.05 -0.04 6.85 6.70 1o1d41 SER 338 H 0.06 0.38 -0.17 -0.55 8.46 8.19 1o1d41 SER 338 HA 0.09 0.12 0.17 -0.75 4.49 4.11 1o1d41 SER 338 HB2 0.04 -0.11 0.14 -0.04 3.95 3.98 1o1d41 SER 338 HB3 0.04 0.08 -0.06 -0.04 3.93 3.94 1o1d41 VAL 339 H 0.10 0.07 -0.24 -0.55 8.24 7.61 1o1d41 VAL 339 HA 0.05 0.06 0.05 -0.75 4.13 3.54 1o1d41 VAL 339 HB 0.14 -0.02 -0.08 -0.04 2.12 2.11 1o1d41 VAL 339 HG13 0.06 0.02 -0.24 -0.04 0.97 0.77 1o1d41 VAL 339 HG23 0.05 0.00 -0.12 -0.04 0.95 0.84 1o1d41 TRP 340 H 0.32 0.12 -0.46 -0.55 7.97 7.40 1o1d41 TRP 340 HA 0.02 0.04 0.07 -0.75 4.62 3.99 1o1d41 TRP 340 HB2 0.04 -0.10 -0.01 -0.04 3.23 3.12 1o1d41 TRP 340 HB3 0.05 0.14 0.01 -0.04 3.23 3.39 1o1d41 TRP 340 HD1 -0.03 -0.09 -0.19 -0.04 7.22 6.87 1o1d41 TRP 340 HE1 -0.06 0.46 -0.17 -0.04 10.20 10.39 1o1d41 TRP 340 HE3 -0.01 0.07 -0.51 -0.04 7.59 7.11 1o1d41 TRP 340 HZ2 -0.07 -0.09 -0.53 -0.04 7.44 6.70 1o1d41 TRP 340 HZ3 -0.00 0.13 -0.64 -0.04 7.13 6.58 1o1d41 TRP 340 HH2 0.01 0.17 -0.29 -0.04 7.19 7.04 1o1d41 ILE 341 H 0.27 0.54 -0.19 -0.55 8.25 8.32 1o1d41 ILE 341 HA 0.12 0.07 0.20 -0.75 4.18 3.82 1o1d41 ILE 341 HB 0.13 0.06 0.09 -0.04 1.89 2.14 1o1d41 ILE 341 HG12 0.35 0.20 -0.05 -0.04 1.49 1.94 1o1d41 ILE 341 HG13 0.45 -0.06 -0.01 -0.04 1.21 1.56 1o1d41 ILE 341 HG23 0.07 0.00 -0.06 -0.04 0.93 0.91 1o1d41 ILE 341 HD13 0.20 -0.05 -0.10 -0.04 0.88 0.89 1o1d41 GLY 342 H 0.02 0.65 -0.20 -0.55 8.43 8.35 1o1d41 GLY 342 HA2 -0.02 -0.00 0.25 -0.51 4.01 3.73 1o1d41 GLY 342 HA3 0.04 0.25 0.28 -0.51 4.01 4.07 1o1d41 GLY 343 H -0.19 0.33 -0.49 -0.55 8.43 7.54 1o1d41 GLY 343 HA2 -0.23 -0.00 0.35 -0.51 4.01 3.62 1o1d41 GLY 343 HA3 -0.32 0.04 0.17 -0.51 4.01 3.38 1o1d41 SER 344 H -0.52 0.52 -0.13 -0.55 8.46 7.78 1o1d41 SER 344 HA -0.38 -0.02 0.30 -0.75 4.49 3.64 1o1d41 SER 344 HB2 -0.98 -0.00 -0.06 -0.04 3.95 2.87 1o1d41 SER 344 HB3 -0.19 0.15 0.06 -0.04 3.93 3.90 1o1d41 ILE 345 H -0.13 0.53 -0.21 -0.55 8.25 7.89 1o1d41 ILE 345 HA -0.04 0.05 0.39 -0.75 4.18 3.82 1o1d41 ILE 345 HB -0.04 0.07 0.10 -0.04 1.89 1.98 1o1d41 ILE 345 HG12 -0.06 -0.04 -0.01 -0.04 1.49 1.35 1o1d41 ILE 345 HG13 -0.05 0.01 -0.01 -0.04 1.21 1.12 1o1d41 ILE 345 HG23 -0.05 -0.01 -0.13 -0.04 0.93 0.70 1o1d41 ILE 345 HD13 -0.10 -0.00 -0.12 -0.04 0.88 0.61 1o1d41 LEU 346 H -0.02 0.52 -0.09 -0.55 8.37 8.23 1o1d41 LEU 346 HA -0.11 -0.05 0.25 -0.75 4.35 3.69 1o1d41 LEU 346 HB2 -0.14 0.02 0.10 -0.04 1.64 1.59 1o1d41 LEU 346 HB3 -0.34 0.09 0.17 -0.04 1.64 1.53 1o1d41 LEU 346 HG -1.30 0.01 -0.26 -0.04 1.64 0.06 1o1d41 LEU 346 HD13 -0.39 -0.02 -0.04 -0.04 0.93 0.43 1o1d41 LEU 346 HD23 -0.35 -0.02 -0.09 -0.04 0.89 0.39 1o1d41 ALA 347 H -0.35 0.67 -0.25 -0.55 8.40 7.93 1o1d41 ALA 347 HA -0.84 0.00 0.20 -0.75 4.34 2.95 1o1d41 ALA 347 HB3 -0.10 -0.02 -0.03 -0.04 1.41 1.21 1o1d41 SER 348 H -0.08 0.40 -0.35 -0.55 8.46 7.87 1o1d41 SER 348 HA 0.08 0.14 0.67 -0.75 4.49 4.64 1o1d41 SER 348 HB2 0.04 -0.09 0.05 -0.04 3.95 3.91 1o1d41 SER 348 HB3 0.02 -0.06 -0.07 -0.04 3.93 3.78 1o1d41 LEU 349 H -0.04 0.36 -0.31 -0.55 8.37 7.83 1o1d41 LEU 349 HA 0.03 -0.07 0.45 -0.75 4.35 4.00 1o1d41 LEU 349 HB2 -0.03 0.37 0.16 -0.04 1.64 2.10 1o1d41 LEU 349 HB3 0.04 -0.28 -0.12 -0.04 1.64 1.24 1o1d41 LEU 349 HG 0.06 0.02 -0.05 -0.04 1.64 1.64 1o1d41 LEU 349 HD13 0.04 -0.07 0.03 -0.04 0.93 0.89 1o1d41 LEU 349 HD23 0.04 0.03 -0.04 -0.04 0.89 0.88 1o1d41 SER 350 H 0.04 0.13 0.19 -0.55 8.46 8.27 1o1d41 SER 350 HA 0.06 0.12 0.41 -0.75 4.49 4.32 1o1d41 SER 350 HB2 0.03 -0.02 0.07 -0.04 3.95 4.00 1o1d41 SER 350 HB3 0.03 0.02 0.11 -0.04 3.93 4.05 1o1d41 THR 351 H 0.04 0.10 -0.18 -0.55 8.28 7.69 1o1d41 THR 351 HA 0.02 0.22 0.73 -0.75 4.39 4.61 1o1d41 THR 351 HB -0.00 0.04 -0.02 -0.04 4.32 4.30 1o1d41 THR 351 HG23 0.00 0.00 -0.01 -0.04 1.22 1.17 1o1d41 PHE 352 H 0.13 0.44 -0.39 -0.55 8.34 7.96 1o1d41 PHE 352 HA -0.24 0.08 0.36 -0.75 4.62 4.06 1o1d41 PHE 352 HB2 -0.23 0.00 0.01 -0.04 3.15 2.89 1o1d41 PHE 352 HB3 -0.19 0.26 -0.01 -0.04 3.06 3.08 1o1d41 PHE 352 HD2 -0.62 0.05 -0.14 -0.04 7.28 6.53 1o1d41 PHE 352 HE2 -2.22 -0.01 -0.15 -0.04 7.38 4.95 1o1d41 PHE 352 HZ -2.39 -0.05 -0.18 -0.04 7.32 4.67 1o1d41 GLN 353 H 0.07 0.20 -0.33 -0.55 8.47 7.86 1o1d41 GLN 353 HA 0.45 0.08 0.25 -0.75 4.36 4.39 1o1d41 GLN 353 HB2 0.14 0.12 0.06 -0.04 2.15 2.44 1o1d41 GLN 353 HB3 0.07 -0.02 0.04 -0.04 2.02 2.07 1o1d41 GLN 353 HG2 0.24 -0.00 0.04 -0.04 2.40 2.64 1o1d41 GLN 353 HG3 0.11 -0.00 -0.01 -0.04 2.39 2.45 1o1d41 GLN 353 HE21 0.03 -0.03 -0.05 -0.04 6.97 6.88 1o1d41 GLN 353 HE22 0.04 -0.00 -0.03 -0.04 7.69 7.65 1o1d41 GLN 354 H -0.07 0.16 -0.32 -0.55 8.47 7.70 1o1d41 GLN 354 HA -0.02 0.09 0.36 -0.75 4.36 4.04 1o1d41 GLN 354 HB2 -0.06 0.01 0.07 -0.04 2.15 2.13 1o1d41 GLN 354 HB3 -0.03 -0.04 0.06 -0.04 2.02 1.98 1o1d41 GLN 354 HG2 -0.08 0.20 -0.03 -0.04 2.40 2.45 1o1d41 GLN 354 HG3 -0.04 -0.05 -0.00 -0.04 2.39 2.26 1o1d41 GLN 354 HE21 0.00 0.04 0.06 -0.04 6.97 7.04 1o1d41 GLN 354 HE22 -0.02 0.31 0.11 -0.04 7.69 8.04 1o1d41 MET 355 H -0.58 0.59 -0.37 -0.55 8.47 7.56 1o1d41 MET 355 HA -0.18 0.21 1.05 -0.75 4.52 4.84 1o1d41 MET 355 HB2 -1.30 0.06 0.01 -0.04 2.15 0.89 1o1d41 MET 355 HB3 -0.32 -0.06 0.08 -0.04 2.03 1.69 1o1d41 MET 355 HG2 -0.17 -0.04 -0.02 -0.04 2.63 2.35 1o1d41 MET 355 HG3 -0.15 0.01 -0.02 -0.04 2.56 2.36 1o1d41 MET 355 HE3 -0.10 -0.01 -0.11 -0.04 2.10 1.84 1o1d41 TRP 356 H -0.34 0.33 -0.03 -0.55 7.97 7.38 1o1d41 TRP 356 HA -0.07 0.05 0.43 -0.75 4.62 4.27 1o1d41 TRP 356 HB2 -0.08 0.11 0.12 -0.04 3.23 3.34 1o1d41 TRP 356 HB3 0.02 -0.08 -0.18 -0.04 3.23 2.95 1o1d41 TRP 356 HD1 -0.09 0.07 0.10 -0.04 7.22 7.27 1o1d41 TRP 356 HE1 0.16 0.05 -0.14 -0.04 10.20 10.23 1o1d41 TRP 356 HE3 0.14 0.15 -0.35 -0.04 7.59 7.48 1o1d41 TRP 356 HZ2 0.12 0.16 -0.08 -0.04 7.44 7.60 1o1d41 TRP 356 HZ3 0.13 0.04 -0.60 -0.04 7.13 6.66 1o1d41 TRP 356 HH2 0.05 0.00 -0.26 -0.04 7.19 6.95 1o1d41 ILE 357 H 0.40 0.52 0.36 -0.55 8.25 8.98 1o1d41 ILE 357 HA 0.18 0.06 0.66 -0.75 4.18 4.33 1o1d41 ILE 357 HB 0.35 -0.04 0.13 -0.04 1.89 2.29 1o1d41 ILE 357 HG12 0.20 0.08 0.11 -0.04 1.49 1.84 1o1d41 ILE 357 HG13 0.16 -0.13 -0.05 -0.04 1.21 1.14 1o1d41 ILE 357 HG23 0.25 -0.04 -0.17 -0.04 0.93 0.93 1o1d41 ILE 357 HD13 0.10 0.03 -0.13 -0.04 0.88 0.84 1o1d41 THR 358 H 0.10 0.11 0.21 -0.55 8.28 8.15 1o1d41 THR 358 HA 0.14 0.30 0.86 -0.75 4.39 4.94 1o1d41 THR 358 HB 0.00 0.01 0.12 -0.04 4.32 4.42 1o1d41 THR 358 HG23 0.05 0.08 -0.04 -0.04 1.22 1.26 1o1d41 LYS 359 H -0.03 0.73 0.30 -0.55 8.42 8.86 1o1d41 LYS 359 HA -0.60 -0.00 0.37 -0.75 4.32 3.34 1o1d41 LYS 359 HB2 -0.07 -0.05 0.02 -0.04 1.87 1.74 1o1d41 LYS 359 HB3 -0.07 0.16 0.12 -0.04 1.79 1.96 1o1d41 LYS 359 HG2 0.00 0.06 0.04 -0.04 1.46 1.52 1o1d41 LYS 359 HG3 -0.00 0.25 0.23 -0.04 1.46 1.89 1o1d41 LYS 359 HD2 -0.03 -0.26 -0.02 -0.04 1.69 1.33 1o1d41 LYS 359 HD3 -0.03 0.00 -0.10 -0.04 1.68 1.52 1o1d41 LYS 359 HE2 -0.01 0.06 0.01 -0.04 2.99 3.01 1o1d41 LYS 359 HE3 -0.02 0.04 0.04 -0.04 2.99 3.00 1o1d41 GLN 360 H -0.05 0.08 -0.39 -0.55 8.47 7.56 1o1d41 GLN 360 HA -0.05 0.08 0.37 -0.75 4.36 4.02 1o1d41 GLN 360 HB2 -0.02 0.01 0.08 -0.04 2.15 2.17 1o1d41 GLN 360 HB3 -0.02 -0.03 0.08 -0.04 2.02 2.01 1o1d41 GLN 360 HG2 -0.03 0.01 0.02 -0.04 2.40 2.36 1o1d41 GLN 360 HG3 -0.02 0.02 0.00 -0.04 2.39 2.35 1o1d41 GLN 360 HE21 -0.01 0.00 -0.03 -0.04 6.97 6.89 1o1d41 GLN 360 HE22 -0.02 -0.00 -0.02 -0.04 7.69 7.61 1o1d41 GLU 361 H -0.02 0.05 -0.04 -0.55 8.60 8.05 1o1d41 GLU 361 HA -0.01 0.02 0.25 -0.75 4.29 3.80 1o1d41 GLU 361 HB2 0.03 0.01 0.22 -0.04 2.09 2.30 1o1d41 GLU 361 HB3 0.05 -0.01 -0.04 -0.04 1.99 1.95 1o1d41 GLU 361 HG2 0.04 0.06 0.02 -0.04 2.34 2.43 1o1d41 GLU 361 HG3 0.02 -0.01 0.06 -0.04 2.34 2.36 1o1d41 TYR 362 H -0.10 0.49 -0.29 -0.55 8.29 7.85 1o1d41 TYR 362 HA -0.10 -0.01 0.19 -0.75 4.56 3.89 1o1d41 TYR 362 HB2 -0.66 0.01 -0.10 -0.04 3.06 2.26 1o1d41 TYR 362 HB3 -0.62 0.06 0.07 -0.04 2.98 2.46 1o1d41 TYR 362 HD2 -0.10 0.05 -0.21 -0.04 7.15 6.85 1o1d41 TYR 362 HE2 0.07 -0.03 -0.16 -0.04 6.85 6.68 1o1d41 ASP 363 H -0.11 0.79 0.11 -0.55 8.40 8.64 1o1d41 ASP 363 HA -0.28 -0.05 0.29 -0.75 4.63 3.84 1o1d41 ASP 363 HB2 -0.08 0.08 0.14 -0.04 2.71 2.81 1o1d41 ASP 363 HB3 -0.08 -0.06 0.09 -0.04 2.70 2.60 1o1d41 GLU 364 H -0.10 0.37 -0.61 -0.55 8.60 7.71 1o1d41 GLU 364 HA -0.08 0.10 0.84 -0.75 4.29 4.39 1o1d41 GLU 364 HB2 -0.05 0.19 0.02 -0.04 2.09 2.21 1o1d41 GLU 364 HB3 -0.04 -0.07 -0.01 -0.04 1.99 1.83 1o1d41 GLU 364 HG2 -0.04 -0.04 -0.00 -0.04 2.34 2.22 1o1d41 GLU 364 HG3 -0.05 -0.04 -0.18 -0.04 2.34 2.03 1o1d41 ALA 365 H -0.10 0.55 0.25 -0.55 8.40 8.55 1o1d41 ALA 365 HA -0.05 0.18 0.99 -0.75 4.34 4.71 1o1d41 ALA 365 HB3 0.00 -0.04 0.08 -0.04 1.41 1.41 1o1d41 GLY 366 H -0.25 0.55 0.11 -0.55 8.43 8.29 1o1d41 GLY 366 HA2 -0.34 0.09 0.32 -0.51 4.01 3.57 1o1d41 GLY 366 HA3 -0.08 0.07 0.54 -0.51 4.01 4.03 1o1d41 PRO 367 HA 0.42 0.05 0.20 -0.51 4.44 4.60 1o1d41 PRO 367 HB2 0.11 -0.01 0.02 -0.04 2.28 2.36 1o1d41 PRO 367 HB3 0.18 0.13 0.16 -0.04 2.02 2.45 1o1d41 PRO 367 HG2 0.12 0.05 0.06 -0.04 2.03 2.22 1o1d41 PRO 367 HG3 0.41 0.05 0.07 -0.04 2.03 2.52 1o1d41 PRO 367 HD2 0.05 0.11 0.15 -0.04 3.68 3.96 1o1d41 PRO 367 HD3 0.00 0.15 0.23 -0.04 3.65 3.99 1o1d41 SER 368 H 0.09 0.14 -0.54 -0.55 8.46 7.59 1o1d41 SER 368 HA 0.14 -0.01 0.36 -0.75 4.49 4.23 1o1d41 SER 368 HB2 0.05 0.05 0.04 -0.04 3.95 4.05 1o1d41 SER 368 HB3 0.06 0.11 -0.06 -0.04 3.93 3.99 1o1d41 ILE 369 H 0.11 0.59 -0.28 -0.55 8.25 8.12 1o1d41 ILE 369 HA 0.06 0.03 0.24 -0.75 4.18 3.76 1o1d41 ILE 369 HB 0.07 0.07 -0.02 -0.04 1.89 1.97 1o1d41 ILE 369 HG12 0.08 -0.10 -0.16 -0.04 1.49 1.26 1o1d41 ILE 369 HG13 0.09 0.03 -0.31 -0.04 1.21 0.98 1o1d41 ILE 369 HG23 0.23 0.03 -0.17 -0.04 0.93 0.98 1o1d41 ILE 369 HD13 0.04 0.01 0.01 -0.04 0.88 0.89 1o1d41 VAL 370 H 0.16 0.21 -0.21 -0.55 8.24 7.85 1o1d41 VAL 370 HA 0.07 0.14 0.45 -0.75 4.13 4.03 1o1d41 VAL 370 HB 0.18 -0.04 -0.00 -0.04 2.12 2.21 1o1d41 VAL 370 HG13 0.12 0.04 -0.14 -0.04 0.97 0.95 1o1d41 VAL 370 HG23 0.03 0.00 -0.03 -0.04 0.95 0.91 1o1d41 HIS 371 H 0.16 0.29 -0.29 -0.55 8.41 8.03 1o1d41 HIS 371 HA 0.02 -0.03 0.27 -0.75 4.63 4.14 1o1d41 HIS 371 HB2 0.04 -0.05 0.03 -0.04 3.26 3.25 1o1d41 HIS 371 HB3 0.04 0.21 0.16 -0.04 3.20 3.57 1o1d41 HIS 371 HD2 0.03 -0.01 -0.06 -0.04 6.97 6.88 1o1d41 HIS 371 HE1 0.03 -0.03 0.08 -0.04 7.75 7.78 1o1d41 ARG 372 H -0.05 0.27 -0.51 -0.55 8.46 7.61 1o1d41 ARG 372 HA -0.08 0.06 0.11 -0.75 4.34 3.67 1o1d41 ARG 372 HB2 -0.10 0.14 -0.23 -0.04 1.90 1.66 1o1d41 ARG 372 HB3 -0.17 0.13 0.27 -0.04 1.80 1.99 1o1d41 ARG 372 HG2 -0.05 -0.06 0.06 -0.04 1.67 1.58 1o1d41 ARG 372 HG3 -0.04 -0.01 0.04 -0.04 1.67 1.62 1o1d41 ARG 372 HD2 -0.05 -0.02 0.04 -0.04 3.22 3.15 1o1d41 ARG 372 HD3 -0.01 -0.04 0.03 -0.04 3.22 3.16