============================================================================= 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 17 1.000 54.120 -43.549 -3.814 -99.200 -91.000 PHE 27 1.000 43.572 -38.768 -11.120 -99.200 -91.000 TYR 38 0.840 39.917 -42.397 -23.980 -99.200 -91.000 TYR 54 0.840 32.346 -33.723 -13.521 -99.200 -91.000 HIS 58 0.900 25.917 -31.999 -4.571 -99.200 -91.000 TRP 64 1.040 29.356 -47.524 -5.348 -99.200 -91.000 TRP6 64 1.020 31.198 -47.108 -3.931 -99.200 -91.000 TRP 71 1.040 39.786 -45.369 -5.863 -99.200 -91.000 TRP6 71 1.020 37.921 -46.316 -4.775 -99.200 -91.000 HIS 72 0.900 42.332 -50.962 -13.943 -99.200 -91.000 HIS 73 0.900 44.183 -42.428 -15.047 -99.200 -91.000 PHE 75 1.000 44.953 -48.436 -6.456 -99.200 -91.000 TYR 76 0.840 46.663 -51.516 -12.028 -99.200 -91.000 HIS 86 0.900 52.653 -50.167 -2.816 -99.200 -91.000 PHE 109 1.000 40.995 -55.637 2.671 -99.200 -91.000 PHE 112 1.000 41.198 -51.258 -7.611 -99.200 -91.000 TYR 118 0.840 41.624 -46.447 9.128 -99.200 -91.000 TYR 128 0.840 43.855 -36.778 12.849 -99.200 -91.000 HIS 146 0.900 30.511 -32.306 4.201 -99.200 -91.000 TYR 151 0.840 36.371 -33.832 23.298 -99.200 -91.000 TYR 154 0.840 37.339 -41.161 18.904 -99.200 -91.000 HIS 158 0.900 26.308 -33.869 18.829 -99.200 -91.000 TYR 173 0.840 26.834 -15.144 -7.781 -99.200 -91.000 TYR 183 0.840 33.510 -9.394 -20.240 -99.200 -91.000 PHE 185 1.000 33.398 -15.867 -20.060 -99.200 -91.000 TYR 203 0.840 38.857 -8.777 -3.180 -99.200 -91.000 PHE 208 1.000 28.698 -7.751 -0.882 -99.200 -91.000 TYR 225 0.840 42.159 -14.812 -17.290 -99.200 -91.000 PHE 240 1.000 33.649 -6.725 -3.943 -99.200 -91.000 PHE 247 1.000 32.203 -15.335 4.312 -99.200 -91.000 PHE 251 1.000 25.335 -11.928 -2.772 -99.200 -91.000 HIS 260 0.900 28.130 -15.656 7.937 -99.200 -91.000 TYR 264 0.840 26.657 -18.884 16.840 -99.200 -91.000 TYR 279 0.840 32.769 -19.942 19.433 -99.200 -91.000 TYR 291 0.840 37.449 -17.994 -3.561 -99.200 -91.000 TYR 322 0.840 47.162 -29.517 -3.898 -99.200 -91.000 TRP 325 1.040 47.602 -37.262 -0.741 -99.200 -91.000 TRP6 325 1.020 49.883 -37.156 -0.132 -99.200 -91.000 PHE 337 1.000 46.346 -45.734 10.659 -99.200 -91.000 TRP 341 1.040 47.482 -50.079 7.936 -99.200 -91.000 TRP6 341 1.020 46.906 -48.658 6.139 -99.200 -91.000 TYR 347 0.840 36.596 -58.117 2.631 -99.200 -91.000 HIS 356 0.900 30.425 -50.043 9.133 -99.200 -91.000 PHE 360 1.000 37.688 -47.173 16.687 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3mmvA1 VAL 5 HA 0.08 -0.08 0.24 -0.75 4.13 3.62 3mmvA1 VAL 5 HB 0.01 -0.05 0.07 -0.04 2.12 2.12 3mmvA1 VAL 5 HG13 -0.00 -0.02 0.09 -0.04 0.97 1.00 3mmvA1 VAL 5 HG23 -0.04 0.01 -0.05 -0.04 0.95 0.83 3mmvA1 ALA 6 H 0.14 0.07 0.11 -0.55 8.40 8.18 3mmvA1 ALA 6 HA 0.08 0.19 0.87 -0.75 4.34 4.72 3mmvA1 ALA 6 HB3 0.11 -0.04 0.05 -0.04 1.41 1.50 3mmvA1 ALA 7 H 0.13 0.09 0.08 -0.55 8.40 8.15 3mmvA1 ALA 7 HA 0.01 0.22 0.38 -0.75 4.34 4.19 3mmvA1 ALA 7 HB3 0.25 -0.03 0.07 -0.04 1.41 1.66 3mmvA1 LEU 8 H 0.08 0.26 0.25 -0.55 8.37 8.41 3mmvA1 LEU 8 HA -0.11 0.16 1.10 -0.75 4.35 4.74 3mmvA1 LEU 8 HB2 -0.09 0.21 0.14 -0.04 1.64 1.86 3mmvA1 LEU 8 HB3 -0.09 -0.08 -0.03 -0.04 1.64 1.39 3mmvA1 LEU 8 HG -0.26 0.06 -0.21 -0.04 1.64 1.19 3mmvA1 LEU 8 HD13 -0.25 -0.03 -0.11 -0.04 0.93 0.50 3mmvA1 LEU 8 HD23 -0.64 0.15 0.09 -0.04 0.89 0.46 3mmvA1 VAL 9 H -0.06 0.75 0.17 -0.55 8.24 8.54 3mmvA1 VAL 9 HA -0.17 0.20 0.81 -0.75 4.13 4.21 3mmvA1 VAL 9 HB -0.85 -0.06 -0.22 -0.04 2.12 0.95 3mmvA1 VAL 9 HG13 -1.15 -0.01 -0.33 -0.04 0.97 -0.57 3mmvA1 VAL 9 HG23 -0.49 -0.01 -0.48 -0.04 0.95 -0.07 3mmvA1 VAL 10 H -0.02 0.77 0.20 -0.55 8.24 8.65 3mmvA1 VAL 10 HA 0.19 0.20 1.06 -0.75 4.13 4.83 3mmvA1 VAL 10 HB 0.02 -0.02 0.17 -0.04 2.12 2.24 3mmvA1 VAL 10 HG13 0.14 -0.02 -0.11 -0.04 0.97 0.93 3mmvA1 VAL 10 HG23 -0.05 0.04 -0.15 -0.04 0.95 0.75 3mmvA1 ASP 11 H 0.29 0.89 0.23 -0.55 8.40 9.26 3mmvA1 ASP 11 HA 0.12 0.09 0.96 -0.75 4.63 5.05 3mmvA1 ASP 11 HB2 0.17 0.02 -0.11 -0.04 2.71 2.75 3mmvA1 ASP 11 HB3 0.30 0.04 0.16 -0.04 2.70 3.15 3mmvA1 ASN 12 H 0.13 0.23 0.14 -0.55 8.53 8.48 3mmvA1 ASN 12 HA 0.00 0.14 0.93 -0.75 4.76 5.08 3mmvA1 ASN 12 HB2 0.08 0.03 0.07 -0.04 2.88 3.02 3mmvA1 ASN 12 HB3 -0.05 0.02 -0.01 -0.04 2.79 2.71 3mmvA1 ASN 12 HD21 0.61 0.08 -0.08 -0.04 7.03 7.60 3mmvA1 ASN 12 HD22 0.30 0.03 0.11 -0.04 7.74 8.13 3mmvA1 GLY 13 H -0.04 0.40 0.24 -0.55 8.43 8.47 3mmvA1 GLY 13 HA2 -0.01 0.19 0.83 -0.51 4.01 4.52 3mmvA1 GLY 13 HA3 -0.02 -0.05 0.35 -0.51 4.01 3.78 3mmvA1 SER 14 H -0.03 0.02 0.18 -0.55 8.46 8.08 3mmvA1 SER 14 HA -0.06 0.29 0.36 -0.75 4.49 4.33 3mmvA1 SER 14 HB2 -0.08 -0.30 0.18 -0.04 3.95 3.70 3mmvA1 SER 14 HB3 -0.15 0.16 0.11 -0.04 3.93 4.02 3mmvA1 GLY 15 H -0.04 -0.17 -0.22 -0.55 8.43 7.47 3mmvA1 GLY 15 HA2 0.07 0.28 0.96 -0.51 4.01 4.81 3mmvA1 GLY 15 HA3 -0.01 -0.02 0.26 -0.51 4.01 3.73 3mmvA1 MET 16 H -0.04 -0.08 0.06 -0.55 8.47 7.85 3mmvA1 MET 16 HA -0.10 0.21 0.82 -0.75 4.52 4.69 3mmvA1 MET 16 HB2 -0.04 -0.07 -0.05 -0.04 2.15 1.95 3mmvA1 MET 16 HB3 -0.06 0.12 -0.14 -0.04 2.03 1.91 3mmvA1 MET 16 HG2 -0.03 -0.19 -0.18 -0.04 2.63 2.18 3mmvA1 MET 16 HG3 -0.02 0.09 -0.11 -0.04 2.56 2.48 3mmvA1 MET 16 HE3 0.01 0.01 -0.19 -0.04 2.10 1.90 3mmvA1 CYS 17 H -0.47 0.87 0.21 -0.55 8.50 8.56 3mmvA1 CYS 17 HA -0.18 0.22 1.16 -0.75 4.58 5.03 3mmvA1 CYS 17 HB2 -1.40 0.14 0.11 -0.04 2.97 1.78 3mmvA1 CYS 17 HB3 -0.50 0.02 -0.09 -0.04 2.97 2.35 3mmvA1 LYS 18 H -0.00 0.69 0.27 -0.55 8.42 8.82 3mmvA1 LYS 18 HA -0.11 0.30 1.08 -0.75 4.32 4.84 3mmvA1 LYS 18 HB2 0.20 -0.11 0.19 -0.04 1.87 2.11 3mmvA1 LYS 18 HB3 -0.15 0.05 0.07 -0.04 1.79 1.73 3mmvA1 LYS 18 HG2 0.20 0.01 -0.03 -0.04 1.46 1.60 3mmvA1 LYS 18 HG3 0.03 0.01 -0.30 -0.04 1.46 1.17 3mmvA1 LYS 18 HD2 0.05 0.23 0.01 -0.04 1.69 1.94 3mmvA1 LYS 18 HD3 0.11 -0.10 -0.03 -0.04 1.68 1.61 3mmvA1 LYS 18 HE2 0.02 0.04 -0.09 -0.04 2.99 2.91 3mmvA1 LYS 18 HE3 -0.03 0.02 -0.29 -0.04 2.99 2.66 3mmvA1 ALA 19 H -0.04 0.88 0.38 -0.55 8.40 9.07 3mmvA1 ALA 19 HA 0.42 0.32 1.19 -0.75 4.34 5.52 3mmvA1 ALA 19 HB3 0.15 -0.01 0.01 -0.04 1.41 1.53 3mmvA1 GLY 20 H 0.46 0.57 0.33 -0.55 8.43 9.24 3mmvA1 GLY 20 HA2 0.36 0.08 0.33 -0.51 4.01 4.27 3mmvA1 GLY 20 HA3 0.83 0.03 0.63 -0.51 4.01 4.99 3mmvA1 PHE 21 H 0.85 0.20 0.14 -0.55 8.34 8.98 3mmvA1 PHE 21 HA 0.07 0.25 0.90 -0.75 4.62 5.08 3mmvA1 PHE 21 HB2 0.13 -0.08 -0.01 -0.04 3.15 3.15 3mmvA1 PHE 21 HB3 0.06 0.21 -0.07 -0.04 3.06 3.23 3mmvA1 PHE 21 HD2 0.08 -0.05 0.01 -0.04 7.28 7.29 3mmvA1 PHE 21 HE2 -0.01 0.01 -0.01 -0.04 7.38 7.34 3mmvA1 PHE 21 HZ -0.01 0.12 0.02 -0.04 7.32 7.41 3mmvA1 ALA 22 H 0.06 0.26 -0.33 -0.55 8.40 7.85 3mmvA1 ALA 22 HA -0.13 -0.07 0.43 -0.75 4.34 3.81 3mmvA1 ALA 22 HB3 0.04 0.00 -0.11 -0.04 1.41 1.30 3mmvA1 GLY 23 H -0.00 0.12 0.08 -0.55 8.43 8.08 3mmvA1 GLY 23 HA2 0.04 0.02 0.26 -0.51 4.01 3.83 3mmvA1 GLY 23 HA3 0.07 0.16 0.69 -0.51 4.01 4.41 3mmvA1 ASP 24 H 0.18 0.39 -0.14 -0.55 8.40 8.28 3mmvA1 ASP 24 HA 0.12 0.19 0.79 -0.75 4.63 4.99 3mmvA1 ASP 24 HB2 0.62 0.04 0.07 -0.04 2.71 3.39 3mmvA1 ASP 24 HB3 0.24 -0.16 0.21 -0.04 2.70 2.96 3mmvA1 ASP 25 H 0.15 0.12 0.16 -0.55 8.40 8.29 3mmvA1 ASP 25 HA 0.21 0.21 0.84 -0.75 4.63 5.14 3mmvA1 ASP 25 HB2 0.08 0.00 0.09 -0.04 2.71 2.84 3mmvA1 ASP 25 HB3 0.08 0.05 -0.10 -0.04 2.70 2.70 3mmvA1 ALA 26 H 0.13 0.13 0.08 -0.55 8.40 8.19 3mmvA1 ALA 26 HA -0.28 0.11 0.67 -0.75 4.34 4.08 3mmvA1 ALA 26 HB3 -0.20 0.04 -0.06 -0.04 1.41 1.14 3mmvA1 PRO 27 HA -1.41 0.02 0.44 -0.51 4.44 2.97 3mmvA1 PRO 27 HB2 -0.58 0.13 -0.14 -0.04 2.28 1.65 3mmvA1 PRO 27 HB3 -1.20 -0.09 -0.01 -0.04 2.02 0.68 3mmvA1 PRO 27 HG2 -0.89 0.07 0.04 -0.04 2.03 1.20 3mmvA1 PRO 27 HG3 -0.66 -0.05 0.04 -0.04 2.03 1.32 3mmvA1 PRO 27 HD2 -0.62 0.14 0.23 -0.04 3.68 3.39 3mmvA1 PRO 27 HD3 -1.29 0.01 0.04 -0.04 3.65 2.37 3mmvA1 ARG 28 H -0.12 0.42 0.51 -0.55 8.46 8.72 3mmvA1 ARG 28 HA -0.11 0.18 0.94 -0.75 4.34 4.60 3mmvA1 ARG 28 HB2 0.17 -0.08 0.20 -0.04 1.90 2.15 3mmvA1 ARG 28 HB3 0.09 0.06 0.01 -0.04 1.80 1.92 3mmvA1 ARG 28 HG2 -0.01 0.00 0.08 -0.04 1.67 1.71 3mmvA1 ARG 28 HG3 -0.04 0.03 0.03 -0.04 1.67 1.66 3mmvA1 ARG 28 HD2 0.04 -0.05 0.05 -0.04 3.22 3.21 3mmvA1 ARG 28 HD3 0.01 0.05 0.03 -0.04 3.22 3.27 3mmvA1 ALA 29 H 0.04 0.21 0.21 -0.55 8.40 8.31 3mmvA1 ALA 29 HA 0.09 0.20 0.95 -0.75 4.34 4.83 3mmvA1 ALA 29 HB3 0.23 0.00 0.03 -0.04 1.41 1.63 3mmvA1 VAL 30 H 0.11 0.33 0.13 -0.55 8.24 8.26 3mmvA1 VAL 30 HA -0.08 0.39 0.75 -0.75 4.13 4.43 3mmvA1 VAL 30 HB -0.02 0.03 0.08 -0.04 2.12 2.16 3mmvA1 VAL 30 HG13 0.07 -0.03 -0.13 -0.04 0.97 0.84 3mmvA1 VAL 30 HG23 -0.24 -0.01 -0.21 -0.04 0.95 0.45 3mmvA1 PHE 31 H -0.33 0.41 0.26 -0.55 8.34 8.13 3mmvA1 PHE 31 HA 0.01 0.14 0.71 -0.75 4.62 4.73 3mmvA1 PHE 31 HB2 -0.00 -0.13 0.06 -0.04 3.15 3.03 3mmvA1 PHE 31 HB3 0.03 0.11 -0.15 -0.04 3.06 3.02 3mmvA1 PHE 31 HD2 -0.01 0.07 -0.19 -0.04 7.28 7.12 3mmvA1 PHE 31 HE2 -0.00 -0.00 -0.06 -0.04 7.38 7.27 3mmvA1 PHE 31 HZ 0.07 0.06 -0.07 -0.04 7.32 7.34 3mmvA1 PRO 32 HA -0.02 0.23 0.57 -0.51 4.44 4.72 3mmvA1 PRO 32 HB2 0.03 -0.00 0.07 -0.04 2.28 2.34 3mmvA1 PRO 32 HB3 0.04 0.02 0.17 -0.04 2.02 2.22 3mmvA1 PRO 32 HG2 0.06 0.10 -0.01 -0.04 2.03 2.14 3mmvA1 PRO 32 HG3 0.04 0.05 0.07 -0.04 2.03 2.15 3mmvA1 PRO 32 HD2 0.18 -0.00 -0.03 -0.04 3.68 3.78 3mmvA1 PRO 32 HD3 0.09 0.16 0.18 -0.04 3.65 4.04 3mmvA1 SER 33 H 0.02 0.48 0.03 -0.55 8.46 8.44 3mmvA1 SER 33 HA -0.05 0.14 0.53 -0.75 4.49 4.36 3mmvA1 SER 33 HB2 0.04 0.07 -0.04 -0.04 3.95 3.98 3mmvA1 SER 33 HB3 -0.07 -0.03 0.01 -0.04 3.93 3.80 3mmvA1 ILE 34 H -0.02 0.32 -0.21 -0.55 8.25 7.79 3mmvA1 ILE 34 HA -0.31 0.30 1.02 -0.75 4.18 4.44 3mmvA1 ILE 34 HB -0.14 -0.02 -0.06 -0.04 1.89 1.63 3mmvA1 ILE 34 HG12 -0.45 0.07 -0.31 -0.04 1.49 0.75 3mmvA1 ILE 34 HG13 -0.08 -0.15 -0.28 -0.04 1.21 0.66 3mmvA1 ILE 34 HG23 -0.43 0.02 -0.20 -0.04 0.93 0.27 3mmvA1 ILE 34 HD13 -0.09 0.01 -0.08 -0.04 0.88 0.68 3mmvA1 VAL 35 H -0.18 0.68 0.37 -0.55 8.24 8.56 3mmvA1 VAL 35 HA -0.07 0.29 1.11 -0.75 4.13 4.70 3mmvA1 VAL 35 HB -0.08 -0.07 0.13 -0.04 2.12 2.06 3mmvA1 VAL 35 HG13 -0.04 0.00 -0.13 -0.04 0.97 0.76 3mmvA1 VAL 35 HG23 -0.07 -0.01 -0.14 -0.04 0.95 0.69 3mmvA1 GLY 36 H -0.00 0.82 0.36 -0.55 8.43 9.06 3mmvA1 GLY 36 HA2 -0.02 0.31 0.86 -0.51 4.01 4.66 3mmvA1 GLY 36 HA3 0.05 -0.02 0.30 -0.51 4.01 3.83 3mmvA1 ARG 37 H 0.01 0.66 0.45 -0.55 8.46 9.02 3mmvA1 ARG 37 HA 0.00 0.31 0.90 -0.75 4.34 4.80 3mmvA1 ARG 37 HB2 -0.01 -0.02 -0.13 -0.04 1.90 1.69 3mmvA1 ARG 37 HB3 -0.00 -0.10 0.07 -0.04 1.80 1.73 3mmvA1 ARG 37 HG2 -0.00 -0.05 -0.21 -0.04 1.67 1.37 3mmvA1 ARG 37 HG3 -0.01 0.16 -0.03 -0.04 1.67 1.76 3mmvA1 ARG 37 HD2 -0.01 -0.08 -0.09 -0.04 3.22 3.00 3mmvA1 ARG 37 HD3 -0.01 0.02 -0.08 -0.04 3.22 3.10 3mmvA1 PRO 38 HA 0.04 0.09 0.47 -0.51 4.44 4.53 3mmvA1 PRO 38 HB2 0.02 0.05 0.00 -0.04 2.28 2.31 3mmvA1 PRO 38 HB3 0.05 0.02 -0.16 -0.04 2.02 1.89 3mmvA1 PRO 38 HG2 0.01 0.06 -6.96 -0.04 2.03 -4.90 3mmvA1 PRO 38 HG3 0.07 0.02 -0.08 -0.04 2.03 2.00 3mmvA1 PRO 38 HD2 -0.01 0.13 0.11 -0.04 3.68 3.87 3mmvA1 PRO 38 HD3 -0.01 0.22 0.41 -0.04 3.65 4.23 3mmvA1 ARG 39 H 0.02 0.27 0.16 -0.55 8.46 8.35 3mmvA1 ARG 39 HA 0.01 0.03 0.12 -0.75 4.34 3.75 3mmvA1 ARG 39 HB2 0.01 0.09 -0.03 -0.04 1.90 1.93 3mmvA1 ARG 39 HB3 0.01 -0.05 0.06 -0.04 1.80 1.78 3mmvA1 ARG 39 HG2 0.01 0.02 -0.02 -0.04 1.67 1.64 3mmvA1 ARG 39 HG3 0.01 0.20 -0.04 -0.04 1.67 1.81 3mmvA1 ARG 39 HD2 0.01 -0.05 -0.00 -0.04 3.22 3.14 3mmvA1 ARG 39 HD3 0.01 -0.07 0.01 -0.04 3.22 3.13 3mmvA1 ASP 51 HA -0.13 -0.04 0.31 -0.75 4.63 4.03 3mmvA1 ASP 51 HB2 -0.07 -0.01 0.11 -0.04 2.71 2.71 3mmvA1 ASP 51 HB3 -0.05 -0.00 0.14 -0.04 2.70 2.74 3mmvA1 SER 52 H -0.57 0.29 0.04 -0.55 8.46 7.67 3mmvA1 SER 52 HA -0.18 0.16 0.72 -0.75 4.49 4.44 3mmvA1 SER 52 HB2 -0.13 -0.00 0.08 -0.04 3.95 3.86 3mmvA1 SER 52 HB3 -0.07 -0.06 -0.00 -0.04 3.93 3.75 3mmvA1 TYR 53 H -0.07 0.46 0.18 -0.55 8.29 8.31 3mmvA1 TYR 53 HA -0.01 0.21 1.06 -0.75 4.56 5.06 3mmvA1 TYR 53 HB2 -0.03 -0.03 0.05 -0.04 3.06 3.00 3mmvA1 TYR 53 HB3 -0.03 -0.06 -0.15 -0.04 2.98 2.69 3mmvA1 TYR 53 HD2 -0.00 -0.01 -0.10 -0.04 7.15 7.00 3mmvA1 TYR 53 HE2 0.01 0.01 -0.08 -0.04 6.85 6.74 3mmvA1 VAL 54 H 0.02 0.30 0.19 -0.55 8.24 8.20 3mmvA1 VAL 54 HA -0.11 0.37 1.03 -0.75 4.13 4.67 3mmvA1 VAL 54 HB -0.42 -0.01 0.02 -0.04 2.12 1.68 3mmvA1 VAL 54 HG13 -0.24 0.03 0.02 -0.04 0.97 0.74 3mmvA1 VAL 54 HG23 -0.03 0.00 -0.28 -0.04 0.95 0.61 3mmvA1 GLY 55 H -0.12 0.34 0.22 -0.55 8.43 8.32 3mmvA1 GLY 55 HA2 0.00 0.15 0.28 -0.51 4.01 3.94 3mmvA1 GLY 55 HA3 -0.48 0.13 0.56 -0.51 4.01 3.71 3mmvA1 ASP 56 H -0.01 0.22 0.22 -0.55 8.40 8.29 3mmvA1 ASP 56 HA 0.04 0.08 0.57 -0.75 4.63 4.56 3mmvA1 ASP 56 HB2 0.02 -0.01 0.21 -0.04 2.71 2.89 3mmvA1 ASP 56 HB3 0.02 0.05 0.06 -0.04 2.70 2.79 3mmvA1 GLU 57 H -0.01 0.15 0.00 -0.55 8.60 8.21 3mmvA1 GLU 57 HA -0.04 0.06 0.34 -0.75 4.29 3.89 3mmvA1 GLU 57 HB2 0.03 0.02 0.13 -0.04 2.09 2.23 3mmvA1 GLU 57 HB3 0.01 0.05 -0.08 -0.04 1.99 1.93 3mmvA1 GLU 57 HG2 -0.12 -0.00 -0.11 -0.04 2.34 2.07 3mmvA1 GLU 57 HG3 -0.04 -0.01 0.03 -0.04 2.34 2.28 3mmvA1 ALA 58 H -0.05 0.15 -0.90 -0.55 8.40 7.06 3mmvA1 ALA 58 HA -0.03 0.02 0.01 -0.75 4.34 3.58 3mmvA1 ALA 58 HB3 -0.04 0.03 -0.30 -0.04 1.41 1.05 3mmvA1 GLN 59 H -0.03 0.44 -0.30 -0.55 8.47 8.03 3mmvA1 GLN 59 HA -0.03 0.01 0.37 -0.75 4.36 3.95 3mmvA1 GLN 59 HB2 -0.01 -0.01 0.13 -0.04 2.15 2.23 3mmvA1 GLN 59 HB3 -0.01 0.09 0.19 -0.04 2.02 2.25 3mmvA1 GLN 59 HG2 0.01 -0.00 0.01 -0.04 2.40 2.38 3mmvA1 GLN 59 HG3 0.00 0.00 -0.15 -0.04 2.39 2.20 3mmvA1 GLN 59 HE21 0.04 -0.02 -0.02 -0.04 6.97 6.92 3mmvA1 GLN 59 HE22 0.02 0.01 0.00 -0.04 7.69 7.68 3mmvA1 SER 60 H -0.03 0.29 -0.04 -0.55 8.46 8.14 3mmvA1 SER 60 HA -0.02 -0.02 0.23 -0.75 4.49 3.92 3mmvA1 SER 60 HB2 -0.05 0.01 -0.02 -0.04 3.95 3.85 3mmvA1 SER 60 HB3 -0.02 -0.04 0.08 -0.04 3.93 3.91 3mmvA1 LYS 61 H -0.08 0.27 -0.68 -0.55 8.42 7.37 3mmvA1 LYS 61 HA -0.08 0.12 0.54 -0.75 4.32 4.14 3mmvA1 LYS 61 HB2 -0.16 0.08 -0.09 -0.04 1.87 1.66 3mmvA1 LYS 61 HB3 -0.17 -0.05 -0.03 -0.04 1.79 1.50 3mmvA1 LYS 61 HG2 -0.20 -0.03 -0.17 -0.04 1.46 1.02 3mmvA1 LYS 61 HG3 -0.28 0.22 -0.12 -0.04 1.46 1.23 3mmvA1 LYS 61 HD2 -0.71 -0.01 -0.10 -0.04 1.69 0.83 3mmvA1 LYS 61 HD3 -1.05 -0.01 -0.12 -0.04 1.68 0.45 3mmvA1 LYS 61 HE2 -0.27 0.02 -0.07 -0.04 2.99 2.63 3mmvA1 LYS 61 HE3 -0.18 -0.03 -0.04 -0.04 2.99 2.70 3mmvA1 ARG 62 H -0.04 0.57 -0.06 -0.55 8.46 8.38 3mmvA1 ARG 62 HA -0.02 -0.03 0.23 -0.75 4.34 3.77 3mmvA1 ARG 62 HB2 -0.00 -0.05 -0.05 -0.04 1.90 1.76 3mmvA1 ARG 62 HB3 -0.02 0.09 0.13 -0.04 1.80 1.96 3mmvA1 ARG 62 HG2 -0.01 0.27 -0.02 -0.04 1.67 1.87 3mmvA1 ARG 62 HG3 -0.01 -0.18 -0.07 -0.04 1.67 1.37 3mmvA1 ARG 62 HD2 0.01 -0.01 -0.07 -0.04 3.22 3.10 3mmvA1 ARG 62 HD3 0.01 -0.02 -0.07 -0.04 3.22 3.10 3mmvA1 GLY 63 H -0.01 0.14 -0.28 -0.55 8.43 7.73 3mmvA1 GLY 63 HA2 0.00 -0.04 0.24 -0.51 4.01 3.70 3mmvA1 GLY 63 HA3 -0.00 0.00 0.30 -0.51 4.01 3.80 3mmvA1 ILE 64 H -0.00 0.20 -0.27 -0.55 8.25 7.63 3mmvA1 ILE 64 HA 0.01 0.15 0.93 -0.75 4.18 4.51 3mmvA1 ILE 64 HB 0.02 -0.02 -0.08 -0.04 1.89 1.77 3mmvA1 ILE 64 HG12 -0.01 -0.05 -0.01 -0.04 1.49 1.39 3mmvA1 ILE 64 HG13 -0.00 0.09 0.03 -0.04 1.21 1.29 3mmvA1 ILE 64 HG23 0.01 -0.01 -0.03 -0.04 0.93 0.85 3mmvA1 ILE 64 HD13 0.01 -0.02 -0.08 -0.04 0.88 0.76 3mmvA1 LEU 65 H 0.01 0.07 -0.10 -0.55 8.37 7.80 3mmvA1 LEU 65 HA 0.03 0.03 0.49 -0.75 4.35 4.14 3mmvA1 LEU 65 HB2 0.01 -0.01 -0.14 -0.04 1.64 1.46 3mmvA1 LEU 65 HB3 0.04 -0.10 -0.02 -0.04 1.64 1.52 3mmvA1 LEU 65 HG 0.02 0.04 -0.28 -0.04 1.64 1.37 3mmvA1 LEU 65 HD13 0.15 -0.01 -0.24 -0.04 0.93 0.78 3mmvA1 LEU 65 HD23 0.14 -0.01 -0.31 -0.04 0.89 0.67 3mmvA1 THR 66 H 0.01 0.64 0.47 -0.55 8.28 8.85 3mmvA1 THR 66 HA 0.00 0.15 0.73 -0.75 4.39 4.52 3mmvA1 THR 66 HB 0.00 -0.04 0.17 -0.04 4.32 4.42 3mmvA1 THR 66 HG23 0.00 -0.00 -0.09 -0.04 1.22 1.09 3mmvA1 LEU 67 H -0.01 0.19 0.11 -0.55 8.37 8.11 3mmvA1 LEU 67 HA -0.10 0.29 1.04 -0.75 4.35 4.82 3mmvA1 LEU 67 HB2 -0.06 -0.02 0.08 -0.04 1.64 1.59 3mmvA1 LEU 67 HB3 -0.28 -0.00 -0.07 -0.04 1.64 1.24 3mmvA1 LEU 67 HG -0.04 -0.04 -0.25 -0.04 1.64 1.27 3mmvA1 LEU 67 HD13 -0.05 0.00 -0.05 -0.04 0.93 0.79 3mmvA1 LEU 67 HD23 -0.08 0.06 -0.20 -0.04 0.89 0.63 3mmvA1 LYS 68 H -0.13 0.67 0.32 -0.55 8.42 8.71 3mmvA1 LYS 68 HA 0.02 0.16 0.88 -0.75 4.32 4.62 3mmvA1 LYS 68 HB2 -0.06 0.02 0.09 -0.04 1.87 1.88 3mmvA1 LYS 68 HB3 -0.02 -0.03 -0.04 -0.04 1.79 1.65 3mmvA1 LYS 68 HG2 -0.02 -0.02 -0.32 -0.04 1.46 1.06 3mmvA1 LYS 68 HG3 -0.02 -0.01 -0.08 -0.04 1.46 1.31 3mmvA1 LYS 68 HD2 0.00 -0.04 -0.02 -0.04 1.69 1.59 3mmvA1 LYS 68 HD3 0.02 0.06 0.03 -0.04 1.68 1.75 3mmvA1 LYS 68 HE2 0.01 0.02 -0.08 -0.04 2.99 2.90 3mmvA1 LYS 68 HE3 0.00 -0.01 -0.06 -0.04 2.99 2.88 3mmvA1 TYR 69 H 0.23 0.23 0.12 -0.55 8.29 8.32 3mmvA1 TYR 69 HA -0.08 0.37 1.02 -0.75 4.56 5.13 3mmvA1 TYR 69 HB2 -0.08 -0.06 0.16 -0.04 3.06 3.04 3mmvA1 TYR 69 HB3 -0.09 0.13 0.13 -0.04 2.98 3.12 3mmvA1 TYR 69 HD2 -0.06 0.06 0.02 -0.04 7.15 7.13 3mmvA1 TYR 69 HE2 -0.03 -0.00 -0.05 -0.04 6.85 6.73 3mmvA1 PRO 70 HA -0.10 0.09 0.49 -0.51 4.44 4.41 3mmvA1 PRO 70 HB2 -0.27 0.07 0.04 -0.04 2.28 2.07 3mmvA1 PRO 70 HB3 -0.16 -0.07 0.01 -0.04 2.02 1.76 3mmvA1 PRO 70 HG2 -0.21 0.05 -0.13 -0.04 2.03 1.70 3mmvA1 PRO 70 HG3 -0.14 0.04 -0.18 -0.04 2.03 1.70 3mmvA1 PRO 70 HD2 -0.07 0.13 0.15 -0.04 3.68 3.84 3mmvA1 PRO 70 HD3 -0.09 0.29 0.22 -0.04 3.65 4.03 3mmvA1 ILE 71 H -0.06 0.24 -0.26 -0.55 8.25 7.61 3mmvA1 ILE 71 HA -0.14 0.23 0.70 -0.75 4.18 4.21 3mmvA1 ILE 71 HB -0.08 0.08 -0.11 -0.04 1.89 1.74 3mmvA1 ILE 71 HG12 -0.17 0.04 -0.33 -0.04 1.49 0.99 3mmvA1 ILE 71 HG13 -0.21 -0.10 -0.44 -0.04 1.21 0.42 3mmvA1 ILE 71 HG23 -0.06 -0.07 -0.64 -0.04 0.93 0.12 3mmvA1 ILE 71 HD13 -0.13 0.02 -0.27 -0.04 0.88 0.45 3mmvA1 GLU 72 H -0.07 0.58 0.09 -0.55 8.60 8.65 3mmvA1 GLU 72 HA -0.17 0.09 0.75 -0.75 4.29 4.20 3mmvA1 GLU 72 HB2 0.00 0.05 0.12 -0.04 2.09 2.23 3mmvA1 GLU 72 HB3 0.08 0.03 -0.02 -0.04 1.99 2.03 3mmvA1 GLU 72 HG2 -0.08 0.01 -0.02 -0.04 2.34 2.21 3mmvA1 GLU 72 HG3 -0.04 0.03 -0.12 -0.04 2.34 2.16 3mmvA1 HIS 73 H -0.33 0.15 0.13 -0.55 8.41 7.82 3mmvA1 HIS 73 HA -0.05 -0.02 0.12 -0.75 4.63 3.93 3mmvA1 HIS 73 HB2 -0.02 0.22 -0.02 -0.04 3.26 3.40 3mmvA1 HIS 73 HB3 -0.04 0.00 0.12 -0.04 3.20 3.24 3mmvA1 HIS 73 HD2 -0.04 0.03 -0.20 -0.04 6.97 6.72 3mmvA1 HIS 73 HE1 -0.06 0.05 0.06 -0.04 7.75 7.76 3mmvA1 GLY 74 H -0.02 0.06 -0.40 -0.55 8.43 7.52 3mmvA1 GLY 74 HA2 0.02 -0.12 0.23 -0.51 4.01 3.63 3mmvA1 GLY 74 HA3 0.09 0.16 0.44 -0.51 4.01 4.19 3mmvA1 ILE 75 H 0.04 0.40 -0.82 -0.55 8.25 7.33 3mmvA1 ILE 75 HA 0.01 0.13 0.88 -0.75 4.18 4.44 3mmvA1 ILE 75 HB 0.03 0.06 -0.06 -0.04 1.89 1.87 3mmvA1 ILE 75 HG12 0.08 -0.01 -0.19 -0.04 1.49 1.32 3mmvA1 ILE 75 HG13 0.06 0.05 -0.05 -0.04 1.21 1.23 3mmvA1 ILE 75 HG23 0.05 0.02 0.01 -0.04 0.93 0.97 3mmvA1 ILE 75 HD13 0.06 0.01 -0.13 -0.04 0.88 0.78 3mmvA1 VAL 76 H -0.10 0.14 0.11 -0.55 8.24 7.83 3mmvA1 VAL 76 HA -0.31 0.13 0.57 -0.75 4.13 3.77 3mmvA1 VAL 76 HB -0.73 -0.01 0.10 -0.04 2.12 1.44 3mmvA1 VAL 76 HG13 -1.33 -0.02 -0.22 -0.04 0.97 -0.64 3mmvA1 VAL 76 HG23 -0.27 0.00 -0.01 -0.04 0.95 0.63 3mmvA1 THR 77 H -0.24 0.66 0.44 -0.55 8.28 8.58 3mmvA1 THR 77 HA -0.13 0.24 1.06 -0.75 4.39 4.81 3mmvA1 THR 77 HB -0.03 -0.01 0.09 -0.04 4.32 4.32 3mmvA1 THR 77 HG23 -0.02 0.02 -0.09 -0.04 1.22 1.10 3mmvA1 ASN 78 H -0.28 0.27 0.26 -0.55 8.53 8.23 3mmvA1 ASN 78 HA -0.08 0.26 1.04 -0.75 4.76 5.23 3mmvA1 ASN 78 HB2 -0.07 0.14 0.02 -0.04 2.88 2.92 3mmvA1 ASN 78 HB3 -0.12 -0.05 0.13 -0.04 2.79 2.71 3mmvA1 ASN 78 HD21 -0.01 0.09 -0.03 -0.04 7.03 7.04 3mmvA1 ASN 78 HD22 -0.03 0.09 -0.04 -0.04 7.74 7.72 3mmvA1 TRP 79 H 0.17 0.26 0.12 -0.55 7.97 7.97 3mmvA1 TRP 79 HA -0.03 0.15 0.61 -0.75 4.62 4.59 3mmvA1 TRP 79 HB2 0.02 0.04 0.07 -0.04 3.23 3.32 3mmvA1 TRP 79 HB3 0.05 0.07 0.02 -0.04 3.23 3.32 3mmvA1 TRP 79 HD1 0.03 0.04 -0.08 -0.04 7.22 7.18 3mmvA1 TRP 79 HE1 0.04 0.05 -0.09 -0.04 10.20 10.17 3mmvA1 TRP 79 HE3 0.09 -0.06 -0.02 -0.04 7.59 7.56 3mmvA1 TRP 79 HZ2 0.07 -0.04 0.00 -0.04 7.44 7.44 3mmvA1 TRP 79 HZ3 0.31 0.02 -0.09 -0.04 7.13 7.33 3mmvA1 TRP 79 HH2 0.15 0.08 -0.04 -0.04 7.19 7.35 3mmvA1 ASP 80 H 0.12 0.08 0.04 -0.55 8.40 8.09 3mmvA1 ASP 80 HA 0.11 0.21 0.66 -0.75 4.63 4.85 3mmvA1 ASP 80 HB2 0.06 -0.05 0.10 -0.04 2.71 2.78 3mmvA1 ASP 80 HB3 0.03 0.09 -0.07 -0.04 2.70 2.72 3mmvA1 ASP 81 H -0.02 -0.00 -0.21 -0.55 8.40 7.62 3mmvA1 ASP 81 HA -0.03 0.19 0.60 -0.75 4.63 4.63 3mmvA1 ASP 81 HB2 -0.10 -0.04 -0.01 -0.04 2.71 2.53 3mmvA1 ASP 81 HB3 -0.09 0.05 -0.08 -0.04 2.70 2.53 3mmvA1 MET 82 H -0.15 0.23 -0.29 -0.55 8.47 7.71 3mmvA1 MET 82 HA -0.42 0.03 0.36 -0.75 4.52 3.74 3mmvA1 MET 82 HB2 -0.53 0.23 0.16 -0.04 2.15 1.97 3mmvA1 MET 82 HB3 -0.24 0.04 0.08 -0.04 2.03 1.86 3mmvA1 MET 82 HG2 -0.78 0.02 -0.06 -0.04 2.63 1.76 3mmvA1 MET 82 HG3 -1.66 0.01 -0.15 -0.04 2.56 0.72 3mmvA1 MET 82 HE3 -0.93 -0.00 -0.07 -0.04 2.10 1.06 3mmvA1 GLU 83 H 0.08 0.42 -0.34 -0.55 8.60 8.21 3mmvA1 GLU 83 HA 0.56 0.05 0.42 -0.75 4.29 4.56 3mmvA1 GLU 83 HB2 0.30 0.01 0.13 -0.04 2.09 2.49 3mmvA1 GLU 83 HB3 0.16 0.07 0.15 -0.04 1.99 2.33 3mmvA1 GLU 83 HG2 0.21 -0.05 -0.10 -0.04 2.34 2.36 3mmvA1 GLU 83 HG3 0.07 0.01 0.00 -0.04 2.34 2.37 3mmvA1 LYS 84 H 0.05 0.24 -0.57 -0.55 8.42 7.59 3mmvA1 LYS 84 HA 0.23 0.06 0.39 -0.75 4.32 4.24 3mmvA1 LYS 84 HB2 0.01 0.09 0.11 -0.04 1.87 2.04 3mmvA1 LYS 84 HB3 0.06 -0.04 -0.04 -0.04 1.79 1.73 3mmvA1 LYS 84 HG2 0.01 -0.02 -0.02 -0.04 1.46 1.39 3mmvA1 LYS 84 HG3 0.02 0.16 0.05 -0.04 1.46 1.65 3mmvA1 LYS 84 HD2 -0.01 -0.04 -0.03 -0.04 1.69 1.57 3mmvA1 LYS 84 HD3 -0.01 -0.01 -0.04 -0.04 1.68 1.58 3mmvA1 LYS 84 HE2 -0.04 0.04 -0.04 -0.04 2.99 2.92 3mmvA1 LYS 84 HE3 -0.03 -0.01 -0.03 -0.04 2.99 2.88 3mmvA1 ILE 85 H -0.07 0.44 -0.15 -0.55 8.25 7.92 3mmvA1 ILE 85 HA 0.06 0.03 0.44 -0.75 4.18 3.96 3mmvA1 ILE 85 HB -0.35 0.11 0.06 -0.04 1.89 1.66 3mmvA1 ILE 85 HG12 -0.04 -0.01 -0.10 -0.04 1.49 1.30 3mmvA1 ILE 85 HG13 -0.12 0.24 -0.01 -0.04 1.21 1.27 3mmvA1 ILE 85 HG23 0.11 -0.02 -0.12 -0.04 0.93 0.86 3mmvA1 ILE 85 HD13 -0.17 -0.02 -0.16 -0.04 0.88 0.49 3mmvA1 TRP 86 H 0.03 0.42 -0.29 -0.55 7.97 7.59 3mmvA1 TRP 86 HA -0.37 0.01 0.55 -0.75 4.62 4.06 3mmvA1 TRP 86 HB2 0.17 0.19 0.09 -0.04 3.23 3.64 3mmvA1 TRP 86 HB3 -0.67 0.00 -0.04 -0.04 3.23 2.48 3mmvA1 TRP 86 HD1 -0.24 -0.04 -0.10 -0.04 7.22 6.80 3mmvA1 TRP 86 HE1 -0.04 -0.05 -0.09 -0.04 10.20 9.98 3mmvA1 TRP 86 HE3 0.43 0.02 -0.07 -0.04 7.59 7.93 3mmvA1 TRP 86 HZ2 0.07 -0.02 -0.02 -0.04 7.44 7.43 3mmvA1 TRP 86 HZ3 0.39 -0.00 -0.05 -0.04 7.13 7.43 3mmvA1 TRP 86 HH2 0.32 -0.02 -0.03 -0.04 7.19 7.42 3mmvA1 HIS 87 H 0.52 0.42 -0.06 -0.55 8.41 8.75 3mmvA1 HIS 87 HA 0.46 0.08 0.54 -0.75 4.63 4.96 3mmvA1 HIS 87 HB2 0.38 0.08 0.11 -0.04 3.26 3.79 3mmvA1 HIS 87 HB3 0.27 0.05 0.09 -0.04 3.20 3.57 3mmvA1 HIS 87 HD2 0.49 0.02 -0.00 -0.04 6.97 7.43 3mmvA1 HIS 87 HE1 0.12 0.01 -0.02 -0.04 7.75 7.82 3mmvA1 HIS 88 H 0.30 0.63 -0.20 -0.55 8.41 8.61 3mmvA1 HIS 88 HA 0.08 0.02 0.44 -0.75 4.63 4.41 3mmvA1 HIS 88 HB2 0.04 0.03 0.09 -0.04 3.26 3.38 3mmvA1 HIS 88 HB3 -0.01 0.15 0.14 -0.04 3.20 3.43 3mmvA1 HIS 88 HD2 -0.79 0.03 -0.28 -0.04 6.97 5.88 3mmvA1 HIS 88 HE1 -0.10 0.00 0.06 -0.04 7.75 7.66 3mmvA1 THR 89 H 0.04 0.31 -0.33 -0.55 8.28 7.75 3mmvA1 THR 89 HA 0.03 -0.02 0.29 -0.75 4.39 3.93 3mmvA1 THR 89 HB -0.36 0.08 0.14 -0.04 4.32 4.13 3mmvA1 THR 89 HG23 0.05 -0.02 -0.13 -0.04 1.22 1.08 3mmvA1 PHE 90 H -0.43 0.49 -0.16 -0.55 8.34 7.69 3mmvA1 PHE 90 HA -0.23 -0.01 0.28 -0.75 4.62 3.91 3mmvA1 PHE 90 HB2 -0.87 0.06 0.13 -0.04 3.15 2.43 3mmvA1 PHE 90 HB3 -0.54 0.07 -0.10 -0.04 3.06 2.44 3mmvA1 PHE 90 HD2 -0.53 -0.01 -0.05 -0.04 7.28 6.65 3mmvA1 PHE 90 HE2 -1.34 -0.04 -0.09 -0.04 7.38 5.87 3mmvA1 PHE 90 HZ -0.74 -0.04 -0.05 -0.04 7.32 6.44 3mmvA1 TYR 91 H -0.14 0.35 -0.15 -0.55 8.29 7.79 3mmvA1 TYR 91 HA 0.00 0.32 0.33 -0.75 4.56 4.45 3mmvA1 TYR 91 HB2 -0.11 0.04 0.16 -0.04 3.06 3.11 3mmvA1 TYR 91 HB3 -0.05 -0.03 -0.01 -0.04 2.98 2.85 3mmvA1 TYR 91 HD2 -0.42 0.12 -0.01 -0.04 7.15 6.79 3mmvA1 TYR 91 HE2 -0.16 -0.05 0.04 -0.04 6.85 6.64 3mmvA1 ASN 92 H -0.10 0.27 0.08 -0.55 8.53 8.24 3mmvA1 ASN 92 HA -0.06 0.16 0.53 -0.75 4.76 4.64 3mmvA1 ASN 92 HB2 -0.79 0.05 0.15 -0.04 2.88 2.26 3mmvA1 ASN 92 HB3 -0.25 -0.04 0.07 -0.04 2.79 2.53 3mmvA1 ASN 92 HD21 0.03 -0.00 -0.02 -0.04 7.03 6.99 3mmvA1 ASN 92 HD22 -0.02 0.03 0.01 -0.04 7.74 7.72 3mmvA1 GLU 93 H -0.22 0.35 0.00 -0.55 8.60 8.19 3mmvA1 GLU 93 HA -0.10 0.11 0.66 -0.75 4.29 4.21 3mmvA1 GLU 93 HB2 -0.05 0.14 0.21 -0.04 2.09 2.35 3mmvA1 GLU 93 HB3 0.03 -0.08 0.01 -0.04 1.99 1.91 3mmvA1 GLU 93 HG2 -0.64 0.04 -0.11 -0.04 2.34 1.58 3mmvA1 GLU 93 HG3 -0.48 -0.08 -0.09 -0.04 2.34 1.65 3mmvA1 LEU 94 H -0.02 0.52 0.03 -0.55 8.37 8.35 3mmvA1 LEU 94 HA 0.10 0.12 0.77 -0.75 4.35 4.59 3mmvA1 LEU 94 HB2 -0.00 0.14 0.14 -0.04 1.64 1.88 3mmvA1 LEU 94 HB3 -0.03 -0.04 0.10 -0.04 1.64 1.63 3mmvA1 LEU 94 HG -0.01 0.01 -0.09 -0.04 1.64 1.51 3mmvA1 LEU 94 HD13 -0.23 -0.02 -0.06 -0.04 0.93 0.57 3mmvA1 LEU 94 HD23 0.11 -0.06 -0.24 -0.04 0.89 0.66 3mmvA1 ARG 95 H 0.03 -0.01 -0.54 -0.55 8.46 7.39 3mmvA1 ARG 95 HA 0.07 0.45 0.38 -0.75 4.34 4.49 3mmvA1 ARG 95 HB2 0.07 0.09 -0.21 -0.04 1.90 1.82 3mmvA1 ARG 95 HB3 0.06 -0.08 0.13 -0.04 1.80 1.86 3mmvA1 ARG 95 HG2 0.02 0.07 -0.30 -0.04 1.67 1.42 3mmvA1 ARG 95 HG3 0.03 -0.05 -0.15 -0.04 1.67 1.45 3mmvA1 ARG 95 HD2 0.02 -0.09 0.01 -0.04 3.22 3.12 3mmvA1 ARG 95 HD3 0.03 0.02 0.07 -0.04 3.22 3.30 3mmvA1 VAL 96 H 0.06 -0.00 -0.76 -0.55 8.24 6.98 3mmvA1 VAL 96 HA 0.11 0.11 0.60 -0.75 4.13 4.20 3mmvA1 VAL 96 HB 0.02 -0.09 0.06 -0.04 2.12 2.07 3mmvA1 VAL 96 HG13 0.04 0.07 -0.03 -0.04 0.97 1.01 3mmvA1 VAL 96 HG23 -0.18 -0.03 -0.19 -0.04 0.95 0.50 3mmvA1 ALA 97 H 0.13 0.19 0.08 -0.55 8.40 8.25 3mmvA1 ALA 97 HA 0.06 0.20 0.74 -0.75 4.34 4.59 3mmvA1 ALA 97 HB3 0.16 0.02 -0.02 -0.04 1.41 1.53 3mmvA1 PRO 98 HA -0.44 0.02 0.22 -0.51 4.44 3.73 3mmvA1 PRO 98 HB2 -0.38 0.19 -0.12 -0.04 2.28 1.93 3mmvA1 PRO 98 HB3 -1.54 -0.06 0.04 -0.04 2.02 0.42 3mmvA1 PRO 98 HG2 -0.04 0.21 0.13 -0.04 2.03 2.29 3mmvA1 PRO 98 HG3 -0.41 -0.01 0.07 -0.04 2.03 1.64 3mmvA1 PRO 98 HD2 0.01 0.13 0.18 -0.04 3.68 3.96 3mmvA1 PRO 98 HD3 -0.62 0.13 0.09 -0.04 3.65 3.21 3mmvA1 GLU 99 H -0.06 0.14 -0.08 -0.55 8.60 8.05 3mmvA1 GLU 99 HA -0.08 0.24 0.41 -0.75 4.29 4.11 3mmvA1 GLU 99 HB2 -0.02 0.06 0.21 -0.04 2.09 2.29 3mmvA1 GLU 99 HB3 0.00 0.09 0.13 -0.04 1.99 2.17 3mmvA1 GLU 99 HG2 -0.03 -0.02 -0.10 -0.04 2.34 2.16 3mmvA1 GLU 99 HG3 0.01 -0.04 0.01 -0.04 2.34 2.27 3mmvA1 GLU 100 H -0.12 0.09 -0.76 -0.55 8.60 7.27 3mmvA1 GLU 100 HA -0.19 0.14 0.92 -0.75 4.29 4.40 3mmvA1 GLU 100 HB2 -0.18 0.28 0.12 -0.04 2.09 2.26 3mmvA1 GLU 100 HB3 -0.65 -0.03 -0.04 -0.04 1.99 1.23 3mmvA1 GLU 100 HG2 -0.15 -0.02 0.06 -0.04 2.34 2.18 3mmvA1 GLU 100 HG3 -0.09 -0.02 -0.12 -0.04 2.34 2.07 3mmvA1 HIS 101 H -0.14 0.48 0.15 -0.55 8.41 8.36 3mmvA1 HIS 101 HA -0.18 0.25 0.92 -0.75 4.63 4.87 3mmvA1 HIS 101 HB2 -0.24 -0.10 -0.02 -0.04 3.26 2.86 3mmvA1 HIS 101 HB3 -0.18 0.08 -0.03 -0.04 3.20 3.03 3mmvA1 HIS 101 HD2 -0.14 0.06 -0.19 -0.04 6.97 6.65 3mmvA1 HIS 101 HE1 0.08 -0.02 -0.03 -0.04 7.75 7.73 3mmvA1 PRO 102 HA -0.45 0.27 0.82 -0.51 4.44 4.57 3mmvA1 PRO 102 HB2 -1.57 -0.07 -0.07 -0.04 2.28 0.53 3mmvA1 PRO 102 HB3 -1.56 -0.02 -0.04 -0.04 2.02 0.36 3mmvA1 PRO 102 HG2 -0.57 0.06 -0.02 -0.04 2.03 1.46 3mmvA1 PRO 102 HG3 -0.53 0.06 -0.06 -0.04 2.03 1.46 3mmvA1 PRO 102 HD2 -0.18 0.01 0.16 -0.04 3.68 3.62 3mmvA1 PRO 102 HD3 -0.21 0.27 0.16 -0.04 3.65 3.83 3mmvA1 VAL 103 H -0.19 0.40 0.21 -0.55 8.24 8.10 3mmvA1 VAL 103 HA 0.00 0.19 1.10 -0.75 4.13 4.66 3mmvA1 VAL 103 HB -0.16 -0.03 0.13 -0.04 2.12 2.01 3mmvA1 VAL 103 HG13 -0.11 -0.03 -0.34 -0.04 0.97 0.44 3mmvA1 VAL 103 HG23 -0.14 0.03 -0.19 -0.04 0.95 0.61 3mmvA1 LEU 104 H 0.20 0.83 0.32 -0.55 8.37 9.17 3mmvA1 LEU 104 HA 0.21 0.09 0.80 -0.75 4.35 4.69 3mmvA1 LEU 104 HB2 0.15 0.02 0.12 -0.04 1.64 1.89 3mmvA1 LEU 104 HB3 -0.04 -0.13 0.20 -0.04 1.64 1.63 3mmvA1 LEU 104 HG -0.23 -0.00 -0.05 -0.04 1.64 1.31 3mmvA1 LEU 104 HD13 -0.14 -0.02 -0.22 -0.04 0.93 0.50 3mmvA1 LEU 104 HD23 -0.21 0.03 -0.10 -0.04 0.89 0.56 3mmvA1 LEU 105 H 0.10 0.87 0.32 -0.55 8.37 9.12 3mmvA1 LEU 105 HA 0.03 0.25 0.95 -0.75 4.35 4.83 3mmvA1 LEU 105 HB2 -0.01 0.18 0.20 -0.04 1.64 1.97 3mmvA1 LEU 105 HB3 0.07 -0.04 0.02 -0.04 1.64 1.65 3mmvA1 LEU 105 HG -0.26 -0.01 -0.11 -0.04 1.64 1.23 3mmvA1 LEU 105 HD13 -0.53 -0.02 -0.04 -0.04 0.93 0.30 3mmvA1 LEU 105 HD23 -0.09 0.02 0.13 -0.04 0.89 0.91 3mmvA1 THR 106 H 0.11 0.23 0.29 -0.55 8.28 8.35 3mmvA1 THR 106 HA 0.05 0.24 0.90 -0.75 4.39 4.83 3mmvA1 THR 106 HB 0.03 -0.05 -0.01 -0.04 4.32 4.25 3mmvA1 THR 106 HG23 0.03 0.05 -0.19 -0.04 1.22 1.07 3mmvA1 GLU 107 H 0.03 0.66 0.43 -0.55 8.60 9.18 3mmvA1 GLU 107 HA 0.07 0.18 0.99 -0.75 4.29 4.78 3mmvA1 GLU 107 HB2 0.08 -0.03 0.02 -0.04 2.09 2.11 3mmvA1 GLU 107 HB3 0.08 0.03 -0.19 -0.04 1.99 1.87 3mmvA1 GLU 107 HG2 0.03 0.08 -0.33 -0.04 2.34 2.07 3mmvA1 GLU 107 HG3 0.02 -0.07 -0.47 -0.04 2.34 1.78 3mmvA1 ALA 108 H 0.03 0.20 0.12 -0.55 8.40 8.21 3mmvA1 ALA 108 HA -0.06 -0.00 0.57 -0.75 4.34 4.08 3mmvA1 ALA 108 HB3 0.01 0.06 -0.04 -0.04 1.41 1.40 3mmvA1 PRO 109 HA -0.12 -0.00 0.44 -0.51 4.44 4.26 3mmvA1 PRO 109 HB2 -0.59 0.09 -0.04 -0.04 2.28 1.70 3mmvA1 PRO 109 HB3 -0.22 0.06 -0.00 -0.04 2.02 1.82 3mmvA1 PRO 109 HG2 -1.06 0.05 0.03 -0.04 2.03 1.01 3mmvA1 PRO 109 HG3 -0.26 -0.01 0.04 -0.04 2.03 1.76 3mmvA1 PRO 109 HD2 -0.18 0.04 0.29 -0.04 3.68 3.80 3mmvA1 PRO 109 HD3 -0.14 -0.00 0.19 -0.04 3.65 3.66 3mmvA1 LEU 110 H -0.03 0.10 0.14 -0.55 8.37 8.03 3mmvA1 LEU 110 HA 0.01 0.03 0.27 -0.75 4.35 3.90 3mmvA1 LEU 110 HB2 0.02 0.16 0.24 -0.04 1.64 2.02 3mmvA1 LEU 110 HB3 0.02 -0.03 0.15 -0.04 1.64 1.74 3mmvA1 LEU 110 HG -0.02 -0.12 -0.42 -0.04 1.64 1.04 3mmvA1 LEU 110 HD13 0.04 0.02 -0.09 -0.04 0.93 0.86 3mmvA1 LEU 110 HD23 0.01 0.03 0.02 -0.04 0.89 0.91 3mmvA1 ASN 111 H 0.01 0.23 -0.05 -0.55 8.53 8.17 3mmvA1 ASN 111 HA 0.06 0.07 0.48 -0.75 4.76 4.62 3mmvA1 ASN 111 HB2 0.05 0.18 0.06 -0.04 2.88 3.12 3mmvA1 ASN 111 HB3 0.08 -0.05 -0.06 -0.04 2.79 2.71 3mmvA1 ASN 111 HD21 0.18 -0.01 -0.10 -0.04 7.03 7.07 3mmvA1 ASN 111 HD22 0.12 0.00 -0.06 -0.04 7.74 7.75 3mmvA1 PRO 112 HA 0.06 0.12 0.46 -0.51 4.44 4.57 3mmvA1 PRO 112 HB2 0.10 -0.19 0.14 -0.04 2.28 2.29 3mmvA1 PRO 112 HB3 0.07 0.08 0.13 -0.04 2.02 2.25 3mmvA1 PRO 112 HG2 0.09 0.04 0.11 -0.04 2.03 2.22 3mmvA1 PRO 112 HG3 0.06 0.14 0.10 -0.04 2.03 2.29 3mmvA1 PRO 112 HD2 0.10 0.00 0.21 -0.04 3.68 3.95 3mmvA1 PRO 112 HD3 0.07 0.32 0.25 -0.04 3.65 4.25 3mmvA1 LYS 113 H 0.06 0.26 0.18 -0.55 8.42 8.36 3mmvA1 LYS 113 HA 0.17 0.10 0.43 -0.75 4.32 4.26 3mmvA1 LYS 113 HB2 -0.03 0.08 0.14 -0.04 1.87 2.03 3mmvA1 LYS 113 HB3 0.01 -0.06 0.05 -0.04 1.79 1.75 3mmvA1 LYS 113 HG2 -0.07 -0.02 -0.14 -0.04 1.46 1.20 3mmvA1 LYS 113 HG3 -0.49 0.02 0.01 -0.04 1.46 0.96 3mmvA1 LYS 113 HD2 -0.27 0.03 -0.00 -0.04 1.69 1.41 3mmvA1 LYS 113 HD3 -0.14 0.03 0.02 -0.04 1.68 1.55 3mmvA1 LYS 113 HE2 -0.03 -0.03 0.00 -0.04 2.99 2.89 3mmvA1 LYS 113 HE3 -0.04 -0.02 -0.03 -0.04 2.99 2.86 3mmvA1 ALA 114 H 0.08 0.07 -0.43 -0.55 8.40 7.58 3mmvA1 ALA 114 HA 0.09 0.07 0.31 -0.75 4.34 4.05 3mmvA1 ALA 114 HB3 0.07 0.02 0.03 -0.04 1.41 1.49 3mmvA1 ASN 115 H 0.15 0.47 -0.10 -0.55 8.53 8.51 3mmvA1 ASN 115 HA 0.28 0.03 0.38 -0.75 4.76 4.70 3mmvA1 ASN 115 HB2 0.21 0.14 0.10 -0.04 2.88 3.29 3mmvA1 ASN 115 HB3 0.38 -0.03 -0.04 -0.04 2.79 3.05 3mmvA1 ASN 115 HD21 0.23 0.18 0.06 -0.04 7.03 7.46 3mmvA1 ASN 115 HD22 0.22 -0.14 0.07 -0.04 7.74 7.85 3mmvA1 ARG 116 H 0.16 0.34 -0.22 -0.55 8.46 8.18 3mmvA1 ARG 116 HA 0.16 0.06 0.45 -0.75 4.34 4.25 3mmvA1 ARG 116 HB2 0.00 0.06 -0.18 -0.04 1.90 1.74 3mmvA1 ARG 116 HB3 0.05 0.02 -0.02 -0.04 1.80 1.81 3mmvA1 ARG 116 HG2 0.11 -0.03 -0.15 -0.04 1.67 1.56 3mmvA1 ARG 116 HG3 0.15 0.04 -0.10 -0.04 1.67 1.72 3mmvA1 ARG 116 HD2 0.16 0.00 -0.12 -0.04 3.22 3.21 3mmvA1 ARG 116 HD3 0.23 0.00 -0.08 -0.04 3.22 3.34 3mmvA1 GLU 117 H 0.08 0.41 -0.20 -0.55 8.60 8.35 3mmvA1 GLU 117 HA -0.02 0.03 0.45 -0.75 4.29 3.99 3mmvA1 GLU 117 HB2 0.05 0.21 0.19 -0.04 2.09 2.50 3mmvA1 GLU 117 HB3 0.03 -0.06 -0.02 -0.04 1.99 1.90 3mmvA1 GLU 117 HG2 0.01 -0.06 -0.18 -0.04 2.34 2.07 3mmvA1 GLU 117 HG3 0.23 0.24 0.02 -0.04 2.34 2.78 3mmvA1 LYS 118 H -0.07 0.70 -0.04 -0.55 8.42 8.46 3mmvA1 LYS 118 HA -0.22 -0.04 0.22 -0.75 4.32 3.52 3mmvA1 LYS 118 HB2 -0.36 0.01 0.09 -0.04 1.87 1.57 3mmvA1 LYS 118 HB3 -0.65 0.09 0.10 -0.04 1.79 1.28 3mmvA1 LYS 118 HG2 -1.81 -0.02 -0.03 -0.04 1.46 -0.45 3mmvA1 LYS 118 HG3 -1.57 -0.01 -0.10 -0.04 1.46 -0.27 3mmvA1 LYS 118 HD2 -0.34 -0.04 0.06 -0.04 1.69 1.34 3mmvA1 LYS 118 HD3 -0.36 0.02 0.01 -0.04 1.68 1.30 3mmvA1 LYS 118 HE2 -0.39 -0.01 -0.02 -0.04 2.99 2.53 3mmvA1 LYS 118 HE3 -0.50 -0.03 -0.02 -0.04 2.99 2.40 3mmvA1 MET 119 H -0.00 0.28 -0.69 -0.55 8.47 7.52 3mmvA1 MET 119 HA 0.32 -0.05 0.37 -0.75 4.52 4.41 3mmvA1 MET 119 HB2 0.41 0.12 0.15 -0.04 2.15 2.79 3mmvA1 MET 119 HB3 0.14 0.15 0.16 -0.04 2.03 2.44 3mmvA1 MET 119 HG2 0.15 -0.02 -0.13 -0.04 2.63 2.59 3mmvA1 MET 119 HG3 0.78 -0.07 -0.00 -0.04 2.56 3.23 3mmvA1 MET 119 HE3 0.31 -0.01 -0.09 -0.04 2.10 2.27 3mmvA1 THR 120 H 0.00 0.69 0.02 -0.55 8.28 8.44 3mmvA1 THR 120 HA -0.14 -0.03 0.36 -0.75 4.39 3.82 3mmvA1 THR 120 HB 0.04 0.15 0.25 -0.04 4.32 4.71 3mmvA1 THR 120 HG23 0.10 -0.01 -0.17 -0.04 1.22 1.09 3mmvA1 GLN 121 H 0.02 0.46 -0.17 -0.55 8.47 8.23 3mmvA1 GLN 121 HA 0.07 -0.01 0.25 -0.75 4.36 3.92 3mmvA1 GLN 121 HB2 0.03 -0.01 0.03 -0.04 2.15 2.16 3mmvA1 GLN 121 HB3 -0.05 0.11 0.12 -0.04 2.02 2.16 3mmvA1 GLN 121 HG2 0.03 -0.01 -0.11 -0.04 2.40 2.27 3mmvA1 GLN 121 HG3 0.13 -0.01 -0.01 -0.04 2.39 2.47 3mmvA1 GLN 121 HE21 0.00 -0.01 -0.02 -0.04 6.97 6.90 3mmvA1 GLN 121 HE22 0.04 0.02 -0.03 -0.04 7.69 7.68 3mmvA1 ILE 122 H 0.02 0.47 -0.11 -0.55 8.25 8.08 3mmvA1 ILE 122 HA 0.08 -0.12 0.33 -0.75 4.18 3.72 3mmvA1 ILE 122 HB 0.38 0.19 0.18 -0.04 1.89 2.60 3mmvA1 ILE 122 HG12 0.36 -0.04 0.05 -0.04 1.49 1.82 3mmvA1 ILE 122 HG13 0.11 -0.07 0.08 -0.04 1.21 1.29 3mmvA1 ILE 122 HG23 0.60 -0.02 -0.09 -0.04 0.93 1.37 3mmvA1 ILE 122 HD13 0.03 0.08 0.05 -0.04 0.88 1.00 3mmvA1 MET 123 H 0.01 0.52 -0.10 -0.55 8.47 8.35 3mmvA1 MET 123 HA 0.20 -0.04 0.32 -0.75 4.52 4.24 3mmvA1 MET 123 HB2 -0.32 0.11 0.21 -0.04 2.15 2.11 3mmvA1 MET 123 HB3 -0.37 -0.02 -0.02 -0.04 2.03 1.58 3mmvA1 MET 123 HG2 -0.27 0.07 0.04 -0.04 2.63 2.43 3mmvA1 MET 123 HG3 -0.33 -0.03 -0.02 -0.04 2.56 2.15 3mmvA1 MET 123 HE3 -0.72 -0.03 -0.08 -0.04 2.10 1.22 3mmvA1 PHE 124 H -0.20 0.56 0.04 -0.55 8.34 8.18 3mmvA1 PHE 124 HA -0.16 0.08 0.43 -0.75 4.62 4.22 3mmvA1 PHE 124 HB2 -0.81 0.04 -0.04 -0.04 3.15 2.30 3mmvA1 PHE 124 HB3 -0.68 -0.01 -0.10 -0.04 3.06 2.23 3mmvA1 PHE 124 HD2 -0.42 0.08 -0.11 -0.04 7.28 6.79 3mmvA1 PHE 124 HE2 -0.06 0.00 -0.46 -0.04 7.38 6.83 3mmvA1 PHE 124 HZ -0.01 0.20 -0.56 -0.04 7.32 6.92 3mmvA1 GLU 125 H 0.01 0.76 -0.18 -0.55 8.60 8.65 3mmvA1 GLU 125 HA 0.06 0.14 0.61 -0.75 4.29 4.34 3mmvA1 GLU 125 HB2 0.04 -0.02 -0.01 -0.04 2.09 2.07 3mmvA1 GLU 125 HB3 0.05 -0.04 -0.06 -0.04 1.99 1.91 3mmvA1 GLU 125 HG2 0.18 0.03 -0.19 -0.04 2.34 2.32 3mmvA1 GLU 125 HG3 0.14 -0.02 -0.03 -0.04 2.34 2.39 3mmvA1 THR 126 H -0.00 0.12 0.15 -0.55 8.28 7.99 3mmvA1 THR 126 HA -0.07 0.01 0.49 -0.75 4.39 4.07 3mmvA1 THR 126 HB -0.46 0.04 0.13 -0.04 4.32 3.99 3mmvA1 THR 126 HG23 -0.24 -0.02 -0.00 -0.04 1.22 0.92 3mmvA1 PHE 127 H 0.08 0.51 0.06 -0.55 8.34 8.43 3mmvA1 PHE 127 HA 0.07 0.09 0.32 -0.75 4.62 4.34 3mmvA1 PHE 127 HB2 -0.05 0.06 0.16 -0.04 3.15 3.28 3mmvA1 PHE 127 HB3 -0.18 -0.08 0.02 -0.04 3.06 2.78 3mmvA1 PHE 127 HD2 0.11 0.01 -0.12 -0.04 7.28 7.24 3mmvA1 PHE 127 HE2 0.52 -0.05 -0.06 -0.04 7.38 7.75 3mmvA1 PHE 127 HZ 0.46 0.11 -0.10 -0.04 7.32 7.74 3mmvA1 ASN 128 H 0.09 0.15 -0.44 -0.55 8.53 7.78 3mmvA1 ASN 128 HA 0.10 0.28 0.32 -0.75 4.76 4.70 3mmvA1 ASN 128 HB2 0.06 0.09 -0.48 -0.04 2.88 2.51 3mmvA1 ASN 128 HB3 0.03 -0.09 0.25 -0.04 2.79 2.93 3mmvA1 ASN 128 HD21 0.03 -0.10 0.04 -0.04 7.03 6.96 3mmvA1 ASN 128 HD22 0.04 -0.00 0.06 -0.04 7.74 7.80 3mmvA1 THR 129 H -0.02 0.20 -0.29 -0.55 8.28 7.62 3mmvA1 THR 129 HA -0.12 0.26 0.31 -0.75 4.39 4.08 3mmvA1 THR 129 HB -0.29 -0.01 -0.14 -0.04 4.32 3.84 3mmvA1 THR 129 HG23 -0.27 0.07 0.15 -0.04 1.22 1.13 3mmvA1 PRO 130 HA 0.04 0.02 0.70 -0.51 4.44 4.69 3mmvA1 PRO 130 HB2 -0.12 -0.05 -0.07 -0.04 2.28 2.00 3mmvA1 PRO 130 HB3 -0.07 0.05 0.08 -0.04 2.02 2.04 3mmvA1 PRO 130 HG2 -0.20 -0.03 -0.36 -0.04 2.03 1.40 3mmvA1 PRO 130 HG3 -0.15 0.11 -0.36 -0.04 2.03 1.60 3mmvA1 PRO 130 HD2 -0.15 0.51 0.24 -0.04 3.68 4.24 3mmvA1 PRO 130 HD3 -0.09 0.15 0.10 -0.04 3.65 3.77 3mmvA1 ALA 131 H -0.13 0.39 -0.03 -0.55 8.40 8.08 3mmvA1 ALA 131 HA 0.24 0.22 0.65 -0.75 4.34 4.69 3mmvA1 ALA 131 HB3 -0.37 0.00 -0.05 -0.04 1.41 0.95 3mmvA1 MET 132 H 0.24 0.59 0.35 -0.55 8.47 9.11 3mmvA1 MET 132 HA 0.21 0.09 0.50 -0.75 4.52 4.57 3mmvA1 MET 132 HB2 -0.18 0.03 0.28 -0.04 2.15 2.23 3mmvA1 MET 132 HB3 -0.53 0.07 -0.12 -0.04 2.03 1.41 3mmvA1 MET 132 HG2 -1.08 -0.03 -0.12 -0.04 2.63 1.36 3mmvA1 MET 132 HG3 -0.35 -0.01 -0.15 -0.04 2.56 2.01 3mmvA1 MET 132 HE3 -0.21 0.03 -0.07 -0.04 2.10 1.81 3mmvA1 TYR 133 H 0.19 0.44 0.38 -0.55 8.29 8.75 3mmvA1 TYR 133 HA 0.03 0.08 0.64 -0.75 4.56 4.56 3mmvA1 TYR 133 HB2 -0.02 0.03 -0.40 -0.04 3.06 2.63 3mmvA1 TYR 133 HB3 -0.03 -0.10 -0.01 -0.04 2.98 2.80 3mmvA1 TYR 133 HD2 -0.13 -0.10 -0.27 -0.04 7.15 6.61 3mmvA1 TYR 133 HE2 -0.07 0.11 -0.03 -0.04 6.85 6.82 3mmvA1 VAL 134 H -0.42 0.28 0.18 -0.55 8.24 7.73 3mmvA1 VAL 134 HA 0.10 0.57 0.90 -0.75 4.13 4.95 3mmvA1 VAL 134 HB 0.03 -0.02 0.01 -0.04 2.12 2.09 3mmvA1 VAL 134 HG13 -0.12 -0.01 0.03 -0.04 0.97 0.83 3mmvA1 VAL 134 HG23 0.04 -0.02 -0.23 -0.04 0.95 0.70 3mmvA1 ALA 135 H 0.11 0.45 0.29 -0.55 8.40 8.71 3mmvA1 ALA 135 HA 0.14 0.30 0.88 -0.75 4.34 4.90 3mmvA1 ALA 135 HB3 0.01 0.00 -0.02 -0.04 1.41 1.36 3mmvA1 ILE 136 H -0.02 0.24 0.13 -0.55 8.25 8.05 3mmvA1 ILE 136 HA -0.02 0.24 0.70 -0.75 4.18 4.36 3mmvA1 ILE 136 HB -0.06 0.01 0.13 -0.04 1.89 1.93 3mmvA1 ILE 136 HG12 -0.01 -0.02 -0.12 -0.04 1.49 1.31 3mmvA1 ILE 136 HG13 0.01 0.04 -0.09 -0.04 1.21 1.14 3mmvA1 ILE 136 HG23 -0.07 -0.04 -0.14 -0.04 0.93 0.64 3mmvA1 ILE 136 HD13 0.01 0.03 0.03 -0.04 0.88 0.90 3mmvA1 GLN 137 H -0.03 0.62 0.24 -0.55 8.47 8.76 3mmvA1 GLN 137 HA -0.03 0.06 0.17 -0.75 4.36 3.80 3mmvA1 GLN 137 HB2 -0.02 -0.01 0.13 -0.04 2.15 2.21 3mmvA1 GLN 137 HB3 -0.00 -0.05 -0.03 -0.04 2.02 1.89 3mmvA1 GLN 137 HG2 0.03 -0.04 -0.08 -0.04 2.40 2.26 3mmvA1 GLN 137 HG3 0.01 0.02 -0.06 -0.04 2.39 2.32 3mmvA1 GLN 137 HE21 0.03 0.09 -0.00 -0.04 6.97 7.04 3mmvA1 GLN 137 HE22 0.04 -0.09 -0.16 -0.04 7.69 7.44 3mmvA1 ALA 138 H -0.07 0.12 -0.06 -0.55 8.40 7.84 3mmvA1 ALA 138 HA -0.05 0.01 0.27 -0.75 4.34 3.81 3mmvA1 ALA 138 HB3 -0.06 0.01 0.02 -0.04 1.41 1.34 3mmvA1 VAL 139 H -0.13 0.04 -0.22 -0.55 8.24 7.38 3mmvA1 VAL 139 HA -0.30 -0.00 0.25 -0.75 4.13 3.33 3mmvA1 VAL 139 HB -0.18 0.14 0.10 -0.04 2.12 2.14 3mmvA1 VAL 139 HG13 -0.50 0.02 -0.14 -0.04 0.97 0.31 3mmvA1 VAL 139 HG23 -0.13 0.00 -0.01 -0.04 0.95 0.77 3mmvA1 LEU 140 H -0.21 0.48 -0.34 -0.55 8.37 7.75 3mmvA1 LEU 140 HA -0.35 0.04 0.25 -0.75 4.35 3.54 3mmvA1 LEU 140 HB2 -0.08 0.00 0.13 -0.04 1.64 1.65 3mmvA1 LEU 140 HB3 -0.07 0.07 -0.07 -0.04 1.64 1.53 3mmvA1 LEU 140 HG -0.12 0.06 -0.22 -0.04 1.64 1.33 3mmvA1 LEU 140 HD13 -0.09 -0.04 -0.18 -0.04 0.93 0.59 3mmvA1 LEU 140 HD23 -0.13 0.00 -0.18 -0.04 0.89 0.53 3mmvA1 SER 141 H -0.09 0.43 0.06 -0.55 8.46 8.32 3mmvA1 SER 141 HA 0.01 0.03 0.11 -0.75 4.49 3.88 3mmvA1 SER 141 HB2 -0.02 0.09 -0.16 -0.04 3.95 3.82 3mmvA1 SER 141 HB3 0.01 -0.05 -0.08 -0.04 3.93 3.77 3mmvA1 LEU 142 H -0.14 0.44 -0.43 -0.55 8.37 7.69 3mmvA1 LEU 142 HA -0.01 -0.01 0.30 -0.75 4.35 3.88 3mmvA1 LEU 142 HB2 -0.08 -0.11 -0.17 -0.04 1.64 1.23 3mmvA1 LEU 142 HB3 -0.23 0.26 0.01 -0.04 1.64 1.64 3mmvA1 LEU 142 HG 0.04 0.18 -0.48 -0.04 1.64 1.35 3mmvA1 LEU 142 HD13 0.01 0.03 -0.23 -0.04 0.93 0.70 3mmvA1 LEU 142 HD23 -0.02 -0.04 -0.47 -0.04 0.89 0.33 3mmvA1 TYR 143 H -0.24 0.46 -0.04 -0.55 8.29 7.92 3mmvA1 TYR 143 HA -0.04 0.14 0.53 -0.75 4.56 4.43 3mmvA1 TYR 143 HB2 -0.08 0.20 0.21 -0.04 3.06 3.35 3mmvA1 TYR 143 HB3 -0.08 -0.06 0.03 -0.04 2.98 2.83 3mmvA1 TYR 143 HD2 -0.12 0.15 0.02 -0.04 7.15 7.15 3mmvA1 TYR 143 HE2 -0.15 -0.09 -0.02 -0.04 6.85 6.56 3mmvA1 ALA 144 H 0.06 0.40 -0.26 -0.55 8.40 8.06 3mmvA1 ALA 144 HA 0.06 0.02 0.15 -0.75 4.34 3.81 3mmvA1 ALA 144 HB3 0.06 -0.01 0.04 -0.04 1.41 1.46 3mmvA1 SER 145 H 0.05 0.28 -0.60 -0.55 8.46 7.65 3mmvA1 SER 145 HA 0.04 0.08 0.85 -0.75 4.49 4.71 3mmvA1 SER 145 HB2 0.03 -0.05 0.03 -0.04 3.95 3.92 3mmvA1 SER 145 HB3 0.03 -0.07 0.02 -0.04 3.93 3.88 3mmvA1 GLY 146 H 0.06 0.15 0.08 -0.55 8.43 8.16 3mmvA1 GLY 146 HA2 0.02 0.09 0.28 -0.51 4.01 3.89 3mmvA1 GLY 146 HA3 0.02 0.10 0.81 -0.51 4.01 4.43 3mmvA1 ARG 147 H 0.07 0.33 0.23 -0.55 8.46 8.53 3mmvA1 ARG 147 HA 0.03 0.23 1.09 -0.75 4.34 4.93 3mmvA1 ARG 147 HB2 0.05 0.05 -0.06 -0.04 1.90 1.90 3mmvA1 ARG 147 HB3 0.04 -0.07 0.14 -0.04 1.80 1.87 3mmvA1 ARG 147 HG2 0.03 0.06 -0.31 -0.04 1.67 1.42 3mmvA1 ARG 147 HG3 0.04 -0.05 -0.17 -0.04 1.67 1.45 3mmvA1 ARG 147 HD2 0.03 -0.04 -0.06 -0.04 3.22 3.11 3mmvA1 ARG 147 HD3 0.04 0.09 0.03 -0.04 3.22 3.34 3mmvA1 THR 148 H 0.03 0.09 0.16 -0.55 8.28 8.01 3mmvA1 THR 148 HA 0.17 0.21 0.68 -0.75 4.39 4.69 3mmvA1 THR 148 HB 0.06 -0.03 0.04 -0.04 4.32 4.35 3mmvA1 THR 148 HG23 -0.04 0.05 -0.27 -0.04 1.22 0.92 3mmvA1 THR 149 H 0.04 0.19 0.17 -0.55 8.28 8.13 3mmvA1 THR 149 HA 0.06 0.19 0.62 -0.75 4.39 4.51 3mmvA1 THR 149 HB 0.06 0.07 0.01 -0.04 4.32 4.42 3mmvA1 THR 149 HG23 0.20 -0.02 0.19 -0.04 1.22 1.55 3mmvA1 GLY 150 H 0.07 0.58 0.32 -0.55 8.43 8.86 3mmvA1 GLY 150 HA2 0.04 0.07 0.33 -0.51 4.01 3.94 3mmvA1 GLY 150 HA3 0.03 0.20 0.81 -0.51 4.01 4.54 3mmvA1 ILE 151 H 0.02 0.73 0.36 -0.55 8.25 8.81 3mmvA1 ILE 151 HA -0.01 0.25 0.67 -0.75 4.18 4.33 3mmvA1 ILE 151 HB -0.04 -0.01 -0.11 -0.04 1.89 1.70 3mmvA1 ILE 151 HG12 -0.01 -0.02 -0.41 -0.04 1.49 1.02 3mmvA1 ILE 151 HG13 -0.02 -0.15 -0.45 -0.04 1.21 0.55 3mmvA1 ILE 151 HG23 -0.01 0.01 -0.07 -0.04 0.93 0.82 3mmvA1 ILE 151 HD13 -0.05 0.03 -0.19 -0.04 0.88 0.63 3mmvA1 VAL 152 H -0.01 0.42 0.11 -0.55 8.24 8.21 3mmvA1 VAL 152 HA 0.00 0.17 0.72 -0.75 4.13 4.27 3mmvA1 VAL 152 HB -0.02 -0.13 0.05 -0.04 2.12 1.98 3mmvA1 VAL 152 HG13 -0.01 0.00 -0.34 -0.04 0.97 0.59 3mmvA1 VAL 152 HG23 -0.04 0.03 -0.22 -0.04 0.95 0.68 3mmvA1 LEU 153 H 0.01 0.56 0.19 -0.55 8.37 8.59 3mmvA1 LEU 153 HA 0.01 0.24 1.08 -0.75 4.35 4.92 3mmvA1 LEU 153 HB2 0.00 0.01 0.05 -0.04 1.64 1.66 3mmvA1 LEU 153 HB3 0.01 -0.02 0.12 -0.04 1.64 1.72 3mmvA1 LEU 153 HG -0.01 -0.05 -0.32 -0.04 1.64 1.22 3mmvA1 LEU 153 HD13 -0.03 0.07 -0.07 -0.04 0.93 0.85 3mmvA1 LEU 153 HD23 -0.05 -0.01 -0.10 -0.04 0.89 0.69 3mmvA1 ASP 154 H 0.03 0.68 0.21 -0.55 8.40 8.76 3mmvA1 ASP 154 HA 0.01 0.29 0.79 -0.75 4.63 4.96 3mmvA1 ASP 154 HB2 0.01 0.01 -0.13 -0.04 2.71 2.57 3mmvA1 ASP 154 HB3 0.06 -0.01 0.06 -0.04 2.70 2.77 3mmvA1 SER 155 H 0.00 0.14 0.12 -0.55 8.46 8.18 3mmvA1 SER 155 HA -0.02 0.18 0.95 -0.75 4.49 4.84 3mmvA1 SER 155 HB2 -0.03 0.12 -0.18 -0.04 3.95 3.81 3mmvA1 SER 155 HB3 -0.01 0.11 -0.23 -0.04 3.93 3.77 3mmvA1 GLY 156 H -0.01 0.49 0.21 -0.55 8.43 8.57 3mmvA1 GLY 156 HA2 -0.03 0.08 0.69 -0.51 4.01 4.24 3mmvA1 GLY 156 HA3 -0.02 -0.07 0.48 -0.51 4.01 3.90 3mmvA1 ASP 157 H -0.04 0.09 0.24 -0.55 8.40 8.13 3mmvA1 ASP 157 HA -0.05 0.14 0.65 -0.75 4.63 4.61 3mmvA1 ASP 157 HB2 -0.05 0.07 0.10 -0.04 2.71 2.79 3mmvA1 ASP 157 HB3 -0.07 -0.10 0.07 -0.04 2.70 2.56 3mmvA1 GLY 158 H -0.06 -0.10 0.03 -0.55 8.43 7.75 3mmvA1 GLY 158 HA2 -0.14 0.26 0.72 -0.51 4.01 4.35 3mmvA1 GLY 158 HA3 -0.16 -0.02 0.27 -0.51 4.01 3.59 3mmvA1 VAL 159 H -0.03 -0.08 -0.05 -0.55 8.24 7.52 3mmvA1 VAL 159 HA -0.03 0.24 0.80 -0.75 4.13 4.39 3mmvA1 VAL 159 HB 0.05 -0.12 -0.49 -0.04 2.12 1.51 3mmvA1 VAL 159 HG13 0.06 -0.01 -0.29 -0.04 0.97 0.69 3mmvA1 VAL 159 HG23 -0.19 0.08 -0.13 -0.04 0.95 0.66 3mmvA1 SER 160 H -0.18 0.76 0.38 -0.55 8.46 8.87 3mmvA1 SER 160 HA -0.08 0.12 1.30 -0.75 4.49 5.08 3mmvA1 SER 160 HB2 -0.11 -0.01 0.24 -0.04 3.95 4.03 3mmvA1 SER 160 HB3 -0.08 0.07 0.04 -0.04 3.93 3.91 3mmvA1 HIS 161 H 0.02 0.58 0.40 -0.55 8.41 8.86 3mmvA1 HIS 161 HA -0.03 0.38 1.20 -0.75 4.63 5.43 3mmvA1 HIS 161 HB2 -0.02 -0.12 0.09 -0.04 3.26 3.17 3mmvA1 HIS 161 HB3 -0.02 0.04 -0.09 -0.04 3.20 3.09 3mmvA1 HIS 161 HD2 -0.02 0.07 -0.22 -0.04 6.97 6.76 3mmvA1 HIS 161 HE1 0.01 -0.01 -0.13 -0.04 7.75 7.57 3mmvA1 THR 162 H 0.04 0.64 0.36 -0.55 8.28 8.78 3mmvA1 THR 162 HA 0.01 0.28 1.00 -0.75 4.39 4.92 3mmvA1 THR 162 HB -0.02 0.02 -0.02 -0.04 4.32 4.26 3mmvA1 THR 162 HG23 -0.02 -0.02 -0.22 -0.04 1.22 0.91 3mmvA1 VAL 163 H -0.01 0.48 0.10 -0.55 8.24 8.26 3mmvA1 VAL 163 HA -0.03 0.33 1.09 -0.75 4.13 4.76 3mmvA1 VAL 163 HB -0.03 -0.10 0.08 -0.04 2.12 2.04 3mmvA1 VAL 163 HG13 -0.05 -0.01 -0.16 -0.04 0.97 0.71 3mmvA1 VAL 163 HG23 -0.01 -0.01 -0.36 -0.04 0.95 0.52 3mmvA1 PRO 164 HA -0.03 0.16 0.63 -0.51 4.44 4.70 3mmvA1 PRO 164 HB2 -0.09 -0.08 0.08 -0.04 2.28 2.14 3mmvA1 PRO 164 HB3 -0.08 0.06 0.02 -0.04 2.02 1.98 3mmvA1 PRO 164 HG2 -0.14 0.11 -0.00 -0.04 2.03 1.95 3mmvA1 PRO 164 HG3 -0.09 0.05 -0.14 -0.04 2.03 1.81 3mmvA1 PRO 164 HD2 -0.08 0.03 0.05 -0.04 3.68 3.64 3mmvA1 PRO 164 HD3 -0.05 0.27 -0.12 -0.04 3.65 3.70 3mmvA1 ILE 165 H 0.02 1.15 0.49 -0.55 8.25 9.36 3mmvA1 ILE 165 HA 0.06 0.18 0.75 -0.75 4.18 4.42 3mmvA1 ILE 165 HB 0.00 0.02 -0.19 -0.04 1.89 1.69 3mmvA1 ILE 165 HG12 -0.04 -0.09 -0.24 -0.04 1.49 1.08 3mmvA1 ILE 165 HG13 -0.02 0.05 -1.00 -0.04 1.21 0.20 3mmvA1 ILE 165 HG23 0.00 -0.01 -0.46 -0.04 0.93 0.42 3mmvA1 ILE 165 HD13 -0.07 -0.04 -0.23 -0.04 0.88 0.49 3mmvA1 TYR 166 H 0.20 0.64 -0.02 -0.55 8.29 8.56 3mmvA1 TYR 166 HA 0.04 0.04 0.97 -0.75 4.56 4.86 3mmvA1 TYR 166 HB2 0.02 -0.01 -0.14 -0.04 3.06 2.89 3mmvA1 TYR 166 HB3 0.05 0.11 0.14 -0.04 2.98 3.23 3mmvA1 TYR 166 HD2 0.01 0.02 0.02 -0.04 7.15 7.16 3mmvA1 TYR 166 HE2 -0.00 0.00 -0.01 -0.04 6.85 6.80 3mmvA1 GLU 167 H -0.17 0.24 0.24 -0.55 8.60 8.37 3mmvA1 GLU 167 HA -0.09 0.02 0.34 -0.75 4.29 3.81 3mmvA1 GLU 167 HB2 0.02 0.14 0.13 -0.04 2.09 2.33 3mmvA1 GLU 167 HB3 -0.04 0.01 0.18 -0.04 1.99 2.09 3mmvA1 GLU 167 HG2 -1.51 -0.11 -0.23 -0.04 2.34 0.45 3mmvA1 GLU 167 HG3 -0.51 0.02 -0.05 -0.04 2.34 1.76 3mmvA1 GLY 168 H 0.07 0.44 -0.09 -0.55 8.43 8.31 3mmvA1 GLY 168 HA2 0.13 -0.03 0.23 -0.51 4.01 3.83 3mmvA1 GLY 168 HA3 0.04 0.10 0.43 -0.51 4.01 4.07 3mmvA1 TYR 169 H 0.22 0.38 -0.77 -0.55 8.29 7.57 3mmvA1 TYR 169 HA 0.07 0.17 0.98 -0.75 4.56 5.03 3mmvA1 TYR 169 HB2 0.09 0.16 0.21 -0.04 3.06 3.48 3mmvA1 TYR 169 HB3 0.07 0.02 0.07 -0.04 2.98 3.10 3mmvA1 TYR 169 HD2 0.02 0.11 0.05 -0.04 7.15 7.29 3mmvA1 TYR 169 HE2 -0.14 -0.05 0.03 -0.04 6.85 6.66 3mmvA1 ALA 170 H 0.05 0.16 0.05 -0.55 8.40 8.11 3mmvA1 ALA 170 HA 0.03 0.22 0.60 -0.75 4.34 4.43 3mmvA1 ALA 170 HB3 -0.00 -0.02 0.02 -0.04 1.41 1.37 3mmvA1 LEU 171 H -0.03 0.47 0.18 -0.55 8.37 8.45 3mmvA1 LEU 171 HA 0.03 0.23 0.90 -0.75 4.35 4.76 3mmvA1 LEU 171 HB2 -0.22 -0.01 0.19 -0.04 1.64 1.56 3mmvA1 LEU 171 HB3 -0.17 -0.05 0.07 -0.04 1.64 1.45 3mmvA1 LEU 171 HG 0.03 0.11 -0.11 -0.04 1.64 1.62 3mmvA1 LEU 171 HD13 -0.05 -0.02 -0.07 -0.04 0.93 0.74 3mmvA1 LEU 171 HD23 0.11 0.03 -0.14 -0.04 0.89 0.85 3mmvA1 PRO 172 HA -0.01 0.02 0.35 -0.51 4.44 4.29 3mmvA1 PRO 172 HB2 0.06 0.03 0.05 -0.04 2.28 2.38 3mmvA1 PRO 172 HB3 0.03 0.01 0.08 -0.04 2.02 2.10 3mmvA1 PRO 172 HG2 0.07 0.06 0.08 -0.04 2.03 2.19 3mmvA1 PRO 172 HG3 0.05 -0.00 0.02 -0.04 2.03 2.05 3mmvA1 PRO 172 HD2 0.07 0.08 0.24 -0.04 3.68 4.04 3mmvA1 PRO 172 HD3 0.06 0.61 0.08 -0.04 3.65 4.36 3mmvA1 HIS 173 H 0.08 0.09 -0.23 -0.55 8.41 7.80 3mmvA1 HIS 173 HA -0.01 0.11 0.62 -0.75 4.63 4.60 3mmvA1 HIS 173 HB2 -0.02 0.03 0.14 -0.04 3.26 3.37 3mmvA1 HIS 173 HB3 -0.01 -0.07 0.09 -0.04 3.20 3.16 3mmvA1 HIS 173 HD2 -0.04 0.11 -0.10 -0.04 6.97 6.88 3mmvA1 HIS 173 HE1 -0.05 -0.07 0.01 -0.04 7.75 7.59 3mmvA1 ALA 174 H -0.30 0.53 -0.22 -0.55 8.40 7.87 3mmvA1 ALA 174 HA -0.14 0.23 0.69 -0.75 4.34 4.36 3mmvA1 ALA 174 HB3 -0.37 0.03 0.03 -0.04 1.41 1.05 3mmvA1 ILE 175 H -0.07 0.12 -0.12 -0.55 8.25 7.62 3mmvA1 ILE 175 HA -0.03 0.30 0.73 -0.75 4.18 4.42 3mmvA1 ILE 175 HB -0.01 0.04 0.05 -0.04 1.89 1.92 3mmvA1 ILE 175 HG12 -0.04 0.00 0.03 -0.04 1.49 1.45 3mmvA1 ILE 175 HG13 -0.06 0.09 -0.05 -0.04 1.21 1.14 3mmvA1 ILE 175 HG23 0.04 -0.03 -0.22 -0.04 0.93 0.68 3mmvA1 ILE 175 HD13 -0.05 -0.05 -0.15 -0.04 0.88 0.59 3mmvA1 LEU 176 H 0.02 0.38 0.35 -0.55 8.37 8.58 3mmvA1 LEU 176 HA 0.00 0.14 0.79 -0.75 4.35 4.53 3mmvA1 LEU 176 HB2 -0.03 -0.05 0.11 -0.04 1.64 1.64 3mmvA1 LEU 176 HB3 -0.03 -0.02 -0.01 -0.04 1.64 1.54 3mmvA1 LEU 176 HG -0.03 0.14 -0.40 -0.04 1.64 1.30 3mmvA1 LEU 176 HD13 -0.04 0.02 -0.08 -0.04 0.93 0.79 3mmvA1 LEU 176 HD23 -0.02 0.07 0.07 -0.04 0.89 0.97 3mmvA1 ARG 177 H 0.00 0.23 0.14 -0.55 8.46 8.28 3mmvA1 ARG 177 HA -0.24 0.22 0.93 -0.75 4.34 4.49 3mmvA1 ARG 177 HB2 0.13 0.03 -0.02 -0.04 1.90 1.99 3mmvA1 ARG 177 HB3 -0.01 0.01 0.09 -0.04 1.80 1.84 3mmvA1 ARG 177 HG2 -0.15 -0.06 -0.28 -0.04 1.67 1.13 3mmvA1 ARG 177 HG3 -0.42 -0.04 -0.08 -0.04 1.67 1.10 3mmvA1 ARG 177 HD2 0.14 0.05 -0.07 -0.04 3.22 3.31 3mmvA1 ARG 177 HD3 0.01 0.01 -0.05 -0.04 3.22 3.16 3mmvA1 LEU 178 H -0.23 0.78 0.38 -0.55 8.37 8.76 3mmvA1 LEU 178 HA -0.10 0.11 0.71 -0.75 4.35 4.32 3mmvA1 LEU 178 HB2 -0.09 0.11 -0.10 -0.04 1.64 1.51 3mmvA1 LEU 178 HB3 -0.11 0.05 0.10 -0.04 1.64 1.64 3mmvA1 LEU 178 HG -0.09 -0.15 -0.20 -0.04 1.64 1.16 3mmvA1 LEU 178 HD13 -0.08 0.02 -0.01 -0.04 0.93 0.82 3mmvA1 LEU 178 HD23 -0.10 0.02 -0.07 -0.04 0.89 0.70 3mmvA1 ASP 179 H -0.09 0.23 0.04 -0.55 8.40 8.03 3mmvA1 ASP 179 HA -0.03 0.06 0.77 -0.75 4.63 4.68 3mmvA1 ASP 179 HB2 -0.08 0.03 0.19 -0.04 2.71 2.81 3mmvA1 ASP 179 HB3 0.09 0.04 0.21 -0.04 2.70 3.01 3mmvA1 LEU 180 H -0.07 0.37 -0.52 -0.55 8.37 7.60 3mmvA1 LEU 180 HA -0.05 0.17 0.82 -0.75 4.35 4.54 3mmvA1 LEU 180 HB2 -0.08 -0.03 -0.15 -0.04 1.64 1.33 3mmvA1 LEU 180 HB3 -0.09 0.02 -0.06 -0.04 1.64 1.46 3mmvA1 LEU 180 HG -0.08 0.06 -0.06 -0.04 1.64 1.52 3mmvA1 LEU 180 HD13 -0.13 -0.01 -0.23 -0.04 0.93 0.52 3mmvA1 LEU 180 HD23 -0.08 -0.05 -0.18 -0.04 0.89 0.54 3mmvA1 ALA 181 H -0.04 0.28 0.04 -0.55 8.40 8.13 3mmvA1 ALA 181 HA -0.02 0.20 0.50 -0.75 4.34 4.26 3mmvA1 ALA 181 HB3 -0.04 0.06 -0.76 -0.04 1.41 0.63 3mmvA1 GLY 182 H -0.01 0.60 0.17 -0.55 8.43 8.64 3mmvA1 GLY 182 HA2 0.04 0.08 0.29 -0.51 4.01 3.91 3mmvA1 GLY 182 HA3 -0.01 0.01 0.43 -0.51 4.01 3.93 3mmvA1 ARG 183 H -0.06 0.71 0.13 -0.55 8.46 8.69 3mmvA1 ARG 183 HA -0.05 0.01 0.26 -0.75 4.34 3.81 3mmvA1 ARG 183 HB2 -0.12 -0.04 0.11 -0.04 1.90 1.81 3mmvA1 ARG 183 HB3 -0.10 0.05 0.11 -0.04 1.80 1.82 3mmvA1 ARG 183 HG2 -0.10 0.04 -0.12 -0.04 1.67 1.46 3mmvA1 ARG 183 HG3 -0.08 -0.04 0.05 -0.04 1.67 1.57 3mmvA1 ARG 183 HD2 -0.20 0.04 -0.01 -0.04 3.22 3.01 3mmvA1 ARG 183 HD3 -0.16 -0.00 0.00 -0.04 3.22 3.02 3mmvA1 ASP 184 H -0.03 0.27 -0.22 -0.55 8.40 7.88 3mmvA1 ASP 184 HA -0.00 0.09 0.57 -0.75 4.63 4.54 3mmvA1 ASP 184 HB2 -0.03 -0.02 0.05 -0.04 2.71 2.67 3mmvA1 ASP 184 HB3 -0.02 0.06 0.09 -0.04 2.70 2.79 3mmvA1 LEU 185 H 0.01 0.47 -0.08 -0.55 8.37 8.23 3mmvA1 LEU 185 HA 0.09 0.07 0.47 -0.75 4.35 4.23 3mmvA1 LEU 185 HB2 0.07 0.11 0.08 -0.04 1.64 1.87 3mmvA1 LEU 185 HB3 0.07 -0.02 -0.10 -0.04 1.64 1.55 3mmvA1 LEU 185 HG 0.01 0.02 -0.20 -0.04 1.64 1.43 3mmvA1 LEU 185 HD13 0.02 -0.01 -0.16 -0.04 0.93 0.75 3mmvA1 LEU 185 HD23 -0.04 0.01 -0.18 -0.04 0.89 0.65 3mmvA1 THR 186 H 0.01 0.65 0.01 -0.55 8.28 8.41 3mmvA1 THR 186 HA -0.03 0.04 0.36 -0.75 4.39 4.00 3mmvA1 THR 186 HB -0.03 0.17 0.10 -0.04 4.32 4.52 3mmvA1 THR 186 HG23 -0.06 -0.01 -0.14 -0.04 1.22 0.97 3mmvA1 ASP 187 H 0.00 0.50 -0.27 -0.55 8.40 8.09 3mmvA1 ASP 187 HA -0.02 -0.01 0.43 -0.75 4.63 4.28 3mmvA1 ASP 187 HB2 0.02 0.09 0.24 -0.04 2.71 3.02 3mmvA1 ASP 187 HB3 0.03 -0.03 0.04 -0.04 2.70 2.71 3mmvA1 TYR 188 H 0.13 0.35 -0.39 -0.55 8.29 7.82 3mmvA1 TYR 188 HA -0.02 0.05 0.51 -0.75 4.56 4.34 3mmvA1 TYR 188 HB2 -0.01 0.08 0.11 -0.04 3.06 3.21 3mmvA1 TYR 188 HB3 -0.02 0.03 0.18 -0.04 2.98 3.13 3mmvA1 TYR 188 HD2 0.01 -0.01 0.04 -0.04 7.15 7.15 3mmvA1 TYR 188 HE2 0.08 0.21 -0.06 -0.04 6.85 7.04 3mmvA1 LEU 189 H -0.02 0.59 -0.09 -0.55 8.37 8.30 3mmvA1 LEU 189 HA -0.23 0.01 0.52 -0.75 4.35 3.90 3mmvA1 LEU 189 HB2 -0.07 0.05 0.09 -0.04 1.64 1.66 3mmvA1 LEU 189 HB3 -0.15 0.07 0.09 -0.04 1.64 1.61 3mmvA1 LEU 189 HG -0.21 -0.04 -0.13 -0.04 1.64 1.22 3mmvA1 LEU 189 HD13 -0.13 -0.02 -0.04 -0.04 0.93 0.70 3mmvA1 LEU 189 HD23 -0.12 0.03 -0.04 -0.04 0.89 0.71 3mmvA1 MET 190 H -0.13 0.56 -0.10 -0.55 8.47 8.25 3mmvA1 MET 190 HA -0.25 -0.03 0.36 -0.75 4.52 3.84 3mmvA1 MET 190 HB2 -0.07 0.14 0.19 -0.04 2.15 2.37 3mmvA1 MET 190 HB3 -0.04 0.01 -0.01 -0.04 2.03 1.95 3mmvA1 MET 190 HG2 -0.30 -0.08 0.03 -0.04 2.63 2.24 3mmvA1 MET 190 HG3 -0.17 0.06 0.05 -0.04 2.56 2.46 3mmvA1 MET 190 HE3 0.04 0.02 0.04 -0.04 2.10 2.15 3mmvA1 LYS 191 H -0.08 0.51 -0.22 -0.55 8.42 8.07 3mmvA1 LYS 191 HA -0.02 0.00 0.25 -0.75 4.32 3.80 3mmvA1 LYS 191 HB2 0.01 0.11 0.17 -0.04 1.87 2.11 3mmvA1 LYS 191 HB3 -0.10 0.08 0.16 -0.04 1.79 1.89 3mmvA1 LYS 191 HG2 -0.02 -0.05 -0.05 -0.04 1.46 1.30 3mmvA1 LYS 191 HG3 0.02 -0.02 0.03 -0.04 1.46 1.45 3mmvA1 LYS 191 HD2 0.14 0.02 0.02 -0.04 1.69 1.83 3mmvA1 LYS 191 HD3 0.04 0.00 -0.03 -0.04 1.68 1.65 3mmvA1 LYS 191 HE2 0.05 -0.02 0.00 -0.04 2.99 2.98 3mmvA1 LYS 191 HE3 0.07 0.05 0.01 -0.04 2.99 3.08 3mmvA1 ILE 192 H -0.30 0.54 -0.15 -0.55 8.25 7.79 3mmvA1 ILE 192 HA -0.14 0.06 0.50 -0.75 4.18 3.84 3mmvA1 ILE 192 HB -0.22 -0.07 0.08 -0.04 1.89 1.64 3mmvA1 ILE 192 HG12 -0.41 0.21 0.18 -0.04 1.49 1.43 3mmvA1 ILE 192 HG13 -0.21 -0.03 -0.19 -0.04 1.21 0.74 3mmvA1 ILE 192 HG23 -0.60 0.03 0.03 -0.04 0.93 0.36 3mmvA1 ILE 192 HD13 -0.30 -0.02 -0.04 -0.04 0.88 0.48 3mmvA1 LEU 193 H -0.12 0.74 -0.12 -0.55 8.37 8.33 3mmvA1 LEU 193 HA 0.05 0.02 0.70 -0.75 4.35 4.36 3mmvA1 LEU 193 HB2 -0.10 0.16 0.07 -0.04 1.64 1.73 3mmvA1 LEU 193 HB3 0.11 -0.09 -0.06 -0.04 1.64 1.56 3mmvA1 LEU 193 HG -0.17 0.07 -0.02 -0.04 1.64 1.49 3mmvA1 LEU 193 HD13 -0.33 -0.02 -0.10 -0.04 0.93 0.44 3mmvA1 LEU 193 HD23 -0.06 -0.02 0.02 -0.04 0.89 0.78 3mmvA1 THR 194 H 0.03 0.50 -0.26 -0.55 8.28 7.99 3mmvA1 THR 194 HA 0.16 0.31 0.44 -0.75 4.39 4.54 3mmvA1 THR 194 HB 0.04 0.15 0.12 -0.04 4.32 4.59 3mmvA1 THR 194 HG23 0.05 0.01 -0.01 -0.04 1.22 1.23 3mmvA1 GLU 195 H -0.00 0.32 -0.07 -0.55 8.60 8.30 3mmvA1 GLU 195 HA -0.01 0.07 0.52 -0.75 4.29 4.11 3mmvA1 GLU 195 HB2 -0.04 0.07 0.16 -0.04 2.09 2.24 3mmvA1 GLU 195 HB3 -0.03 -0.04 0.06 -0.04 1.99 1.94 3mmvA1 GLU 195 HG2 -0.02 -0.03 0.06 -0.04 2.34 2.31 3mmvA1 GLU 195 HG3 -0.02 0.08 0.05 -0.04 2.34 2.41 3mmvA1 ARG 196 H 0.05 0.15 -0.90 -0.55 8.46 7.21 3mmvA1 ARG 196 HA -0.01 0.08 0.47 -0.75 4.34 4.13 3mmvA1 ARG 196 HB2 0.06 0.05 0.12 -0.04 1.90 2.09 3mmvA1 ARG 196 HB3 0.22 0.15 0.11 -0.04 1.80 2.23 3mmvA1 ARG 196 HG2 0.11 -0.09 0.09 -0.04 1.67 1.74 3mmvA1 ARG 196 HG3 0.07 -0.02 0.12 -0.04 1.67 1.81 3mmvA1 ARG 196 HD2 0.01 -0.04 0.08 -0.04 3.22 3.23 3mmvA1 ARG 196 HD3 -0.01 0.08 0.15 -0.04 3.22 3.40 3mmvA1 GLY 197 H 0.00 0.44 -0.61 -0.55 8.43 7.71 3mmvA1 GLY 197 HA2 -0.06 -0.00 0.33 -0.51 4.01 3.77 3mmvA1 GLY 197 HA3 -0.17 0.11 0.85 -0.51 4.01 4.29 3mmvA1 TYR 198 H -0.14 0.14 -0.17 -0.55 8.29 7.58 3mmvA1 TYR 198 HA -0.06 -0.03 0.33 -0.75 4.56 4.05 3mmvA1 TYR 198 HB2 0.19 0.18 -0.13 -0.04 3.06 3.26 3mmvA1 TYR 198 HB3 0.03 -0.07 -0.05 -0.04 2.98 2.84 3mmvA1 TYR 198 HD2 -0.00 0.07 0.05 -0.04 7.15 7.23 3mmvA1 TYR 198 HE2 0.03 0.01 0.04 -0.04 6.85 6.89 3mmvA1 SER 199 H -0.15 0.16 0.17 -0.55 8.46 8.09 3mmvA1 SER 199 HA 0.07 0.20 0.80 -0.75 4.49 4.80 3mmvA1 SER 199 HB2 -0.04 0.14 -0.09 -0.04 3.95 3.92 3mmvA1 SER 199 HB3 -0.09 -0.08 0.05 -0.04 3.93 3.76 3mmvA1 PHE 200 H 0.18 0.27 -0.06 -0.55 8.34 8.18 3mmvA1 PHE 200 HA 0.01 0.07 0.64 -0.75 4.62 4.59 3mmvA1 PHE 200 HB2 -0.02 0.04 0.07 -0.04 3.15 3.20 3mmvA1 PHE 200 HB3 -0.02 -0.04 -0.08 -0.04 3.06 2.88 3mmvA1 PHE 200 HD2 -0.02 -0.02 -0.28 -0.04 7.28 6.92 3mmvA1 PHE 200 HE2 -0.11 0.01 -0.13 -0.04 7.38 7.11 3mmvA1 PHE 200 HZ -0.28 0.01 -0.08 -0.04 7.32 6.93 3mmvA1 THR 201 H 0.02 0.11 -0.06 -0.55 8.28 7.80 3mmvA1 THR 201 HA 0.05 0.15 0.60 -0.75 4.39 4.44 3mmvA1 THR 201 HB 0.02 -0.05 0.16 -0.04 4.32 4.41 3mmvA1 THR 201 HG23 0.02 0.03 0.04 -0.04 1.22 1.26 3mmvA1 THR 202 H 0.03 0.07 0.09 -0.55 8.28 7.92 3mmvA1 THR 202 HA 0.03 0.14 0.33 -0.75 4.39 4.14 3mmvA1 THR 202 HB 0.03 -0.08 0.14 -0.04 4.32 4.36 3mmvA1 THR 202 HG23 0.02 0.05 0.10 -0.04 1.22 1.34 3mmvA1 THR 203 H 0.03 0.20 0.18 -0.55 8.28 8.15 3mmvA1 THR 203 HA 0.04 0.17 0.50 -0.75 4.39 4.34 3mmvA1 THR 203 HB 0.03 0.04 0.08 -0.04 4.32 4.42 3mmvA1 THR 203 HG23 0.03 0.03 0.02 -0.04 1.22 1.26 3mmvA1 GLU 204 H 0.03 0.06 -0.09 -0.55 8.60 8.05 3mmvA1 GLU 204 HA 0.03 0.17 0.64 -0.75 4.29 4.38 3mmvA1 GLU 204 HB2 0.03 0.07 -0.04 -0.04 2.09 2.11 3mmvA1 GLU 204 HB3 0.02 0.08 0.06 -0.04 1.99 2.11 3mmvA1 GLU 204 HG2 0.02 0.11 0.01 -0.04 2.34 2.44 3mmvA1 GLU 204 HG3 0.03 -0.20 0.06 -0.04 2.34 2.19 3mmvA1 GLU 205 H 0.07 0.04 -0.36 -0.55 8.60 7.81 3mmvA1 GLU 205 HA 0.15 0.10 0.45 -0.75 4.29 4.24 3mmvA1 GLU 205 HB2 0.14 0.18 -0.07 -0.04 2.09 2.30 3mmvA1 GLU 205 HB3 0.39 0.05 -0.03 -0.04 1.99 2.36 3mmvA1 GLU 205 HG2 0.04 0.05 0.02 -0.04 2.34 2.40 3mmvA1 GLU 205 HG3 0.04 -0.09 -0.02 -0.04 2.34 2.23 3mmvA1 ARG 206 H 0.08 0.47 -0.13 -0.55 8.46 8.32 3mmvA1 ARG 206 HA -0.05 0.03 0.43 -0.75 4.34 4.00 3mmvA1 ARG 206 HB2 0.01 0.11 0.07 -0.04 1.90 2.05 3mmvA1 ARG 206 HB3 0.03 -0.04 0.20 -0.04 1.80 1.95 3mmvA1 ARG 206 HG2 -0.00 0.04 -0.37 -0.04 1.67 1.30 3mmvA1 ARG 206 HG3 -0.03 -0.06 -0.09 -0.04 1.67 1.45 3mmvA1 ARG 206 HD2 0.02 -0.03 0.03 -0.04 3.22 3.20 3mmvA1 ARG 206 HD3 0.01 -0.03 -0.04 -0.04 3.22 3.12 3mmvA1 GLU 207 H 0.03 0.42 -0.40 -0.55 8.60 8.10 3mmvA1 GLU 207 HA -0.00 -0.01 0.34 -0.75 4.29 3.86 3mmvA1 GLU 207 HB2 0.03 0.18 0.12 -0.04 2.09 2.38 3mmvA1 GLU 207 HB3 0.02 -0.03 0.03 -0.04 1.99 1.98 3mmvA1 GLU 207 HG2 0.03 0.13 0.09 -0.04 2.34 2.54 3mmvA1 GLU 207 HG3 0.02 -0.02 0.04 -0.04 2.34 2.34 3mmvA1 ILE 208 H 0.00 0.41 -0.90 -0.55 8.25 7.22 3mmvA1 ILE 208 HA -0.02 0.08 0.55 -0.75 4.18 4.03 3mmvA1 ILE 208 HB 0.08 0.41 0.24 -0.04 1.89 2.57 3mmvA1 ILE 208 HG12 0.14 -0.04 0.03 -0.04 1.49 1.58 3mmvA1 ILE 208 HG13 0.08 0.02 -0.06 -0.04 1.21 1.20 3mmvA1 ILE 208 HG23 -0.16 -0.02 -0.12 -0.04 0.93 0.59 3mmvA1 ILE 208 HD13 0.12 -0.02 0.02 -0.04 0.88 0.97 3mmvA1 VAL 209 H -0.23 0.36 0.10 -0.55 8.24 7.92 3mmvA1 VAL 209 HA -0.39 0.01 0.33 -0.75 4.13 3.32 3mmvA1 VAL 209 HB -0.30 0.11 0.17 -0.04 2.12 2.06 3mmvA1 VAL 209 HG13 -0.25 -0.01 -0.09 -0.04 0.97 0.58 3mmvA1 VAL 209 HG23 -1.04 0.01 -0.02 -0.04 0.95 -0.13 3mmvA1 ARG 210 H -0.11 0.40 -0.57 -0.55 8.46 7.63 3mmvA1 ARG 210 HA -0.06 -0.03 0.40 -0.75 4.34 3.90 3mmvA1 ARG 210 HB2 -0.04 0.02 0.00 -0.04 1.90 1.83 3mmvA1 ARG 210 HB3 -0.03 0.27 0.01 -0.04 1.80 2.00 3mmvA1 ARG 210 HG2 -0.02 0.02 -0.16 -0.04 1.67 1.46 3mmvA1 ARG 210 HG3 -0.02 -0.09 -0.02 -0.04 1.67 1.49 3mmvA1 ARG 210 HD2 -0.00 -0.05 -0.04 -0.04 3.22 3.08 3mmvA1 ARG 210 HD3 -0.00 0.09 0.00 -0.04 3.22 3.27 3mmvA1 ASP 211 H -0.06 0.35 -0.13 -0.55 8.40 8.00 3mmvA1 ASP 211 HA 0.01 0.02 0.50 -0.75 4.63 4.41 3mmvA1 ASP 211 HB2 0.04 0.06 0.21 -0.04 2.71 2.99 3mmvA1 ASP 211 HB3 0.00 0.06 0.23 -0.04 2.70 2.95 3mmvA1 ILE 212 H -0.25 0.68 -0.01 -0.55 8.25 8.12 3mmvA1 ILE 212 HA -0.08 0.04 0.30 -0.75 4.18 3.67 3mmvA1 ILE 212 HB -0.28 0.05 0.07 -0.04 1.89 1.68 3mmvA1 ILE 212 HG12 -1.48 -0.00 -0.05 -0.04 1.49 -0.09 3mmvA1 ILE 212 HG13 -0.76 0.13 -0.14 -0.04 1.21 0.40 3mmvA1 ILE 212 HG23 -0.14 -0.00 -0.17 -0.04 0.93 0.58 3mmvA1 ILE 212 HD13 -0.48 -0.01 -0.11 -0.04 0.88 0.24 3mmvA1 LYS 213 H -0.09 0.65 -0.18 -0.55 8.42 8.25 3mmvA1 LYS 213 HA 0.05 -0.05 0.43 -0.75 4.32 4.00 3mmvA1 LYS 213 HB2 -0.01 -0.03 0.08 -0.04 1.87 1.87 3mmvA1 LYS 213 HB3 -0.00 0.15 0.15 -0.04 1.79 2.05 3mmvA1 LYS 213 HG2 0.19 0.07 -0.35 -0.04 1.46 1.34 3mmvA1 LYS 213 HG3 0.21 -0.06 -0.07 -0.04 1.46 1.51 3mmvA1 LYS 213 HD2 0.18 -0.08 -0.13 -0.04 1.69 1.61 3mmvA1 LYS 213 HD3 0.04 -0.04 -0.12 -0.04 1.68 1.53 3mmvA1 LYS 213 HE2 0.01 0.02 -0.02 -0.04 2.99 2.96 3mmvA1 LYS 213 HE3 0.02 0.10 -0.10 -0.04 2.99 2.96 3mmvA1 GLU 214 H -0.00 0.40 -0.27 -0.55 8.60 8.18 3mmvA1 GLU 214 HA -0.07 0.02 0.34 -0.75 4.29 3.83 3mmvA1 GLU 214 HB2 -0.01 0.10 0.16 -0.04 2.09 2.30 3mmvA1 GLU 214 HB3 -0.04 -0.04 0.01 -0.04 1.99 1.88 3mmvA1 GLU 214 HG2 -0.11 -0.06 -0.01 -0.04 2.34 2.12 3mmvA1 GLU 214 HG3 -0.04 0.12 0.07 -0.04 2.34 2.45 3mmvA1 LYS 215 H 0.05 0.56 -0.06 -0.55 8.42 8.42 3mmvA1 LYS 215 HA 0.06 0.04 0.59 -0.75 4.32 4.26 3mmvA1 LYS 215 HB2 0.16 0.00 0.09 -0.04 1.87 2.08 3mmvA1 LYS 215 HB3 0.13 -0.04 -0.03 -0.04 1.79 1.81 3mmvA1 LYS 215 HG2 0.11 0.03 -0.02 -0.04 1.46 1.54 3mmvA1 LYS 215 HG3 0.21 -0.09 -0.06 -0.04 1.46 1.48 3mmvA1 LYS 215 HD2 0.06 0.01 0.04 -0.04 1.69 1.75 3mmvA1 LYS 215 HD3 0.05 0.04 -0.01 -0.04 1.68 1.72 3mmvA1 LYS 215 HE2 0.04 -0.03 -0.01 -0.04 2.99 2.95 3mmvA1 LYS 215 HE3 0.03 -0.01 0.00 -0.04 2.99 2.97 3mmvA1 LEU 216 H 0.10 0.27 -0.14 -0.55 8.37 8.05 3mmvA1 LEU 216 HA 0.13 0.20 0.75 -0.75 4.35 4.67 3mmvA1 LEU 216 HB2 0.09 0.04 0.03 -0.04 1.64 1.76 3mmvA1 LEU 216 HB3 0.13 -0.05 -0.07 -0.04 1.64 1.60 3mmvA1 LEU 216 HG 0.15 -0.08 -0.21 -0.04 1.64 1.46 3mmvA1 LEU 216 HD13 0.16 -0.02 -0.17 -0.04 0.93 0.86 3mmvA1 LEU 216 HD23 0.10 0.08 -0.18 -0.04 0.89 0.85 3mmvA1 CYS 217 H 0.15 0.17 0.20 -0.55 8.50 8.47 3mmvA1 CYS 217 HA 0.14 0.12 0.55 -0.75 4.58 4.64 3mmvA1 CYS 217 HB2 0.35 0.24 0.23 -0.04 2.97 3.75 3mmvA1 CYS 217 HB3 0.07 -0.06 0.20 -0.04 2.97 3.13 3mmvA1 TYR 218 H -0.13 0.44 0.36 -0.55 8.29 8.40 3mmvA1 TYR 218 HA 0.21 0.07 0.49 -0.75 4.56 4.58 3mmvA1 TYR 218 HB2 0.09 0.00 0.07 -0.04 3.06 3.18 3mmvA1 TYR 218 HB3 0.11 0.20 -0.07 -0.04 2.98 3.17 3mmvA1 TYR 218 HD2 0.07 0.17 -0.35 -0.04 7.15 7.00 3mmvA1 TYR 218 HE2 0.01 -0.04 -0.18 -0.04 6.85 6.60 3mmvA1 VAL 219 H 0.26 0.90 0.26 -0.55 8.24 9.12 3mmvA1 VAL 219 HA -0.07 0.11 0.93 -0.75 4.13 4.34 3mmvA1 VAL 219 HB 0.10 -0.08 -0.11 -0.04 2.12 1.98 3mmvA1 VAL 219 HG13 -0.15 -0.00 -0.27 -0.04 0.97 0.51 3mmvA1 VAL 219 HG23 0.03 -0.00 -0.26 -0.04 0.95 0.67 3mmvA1 ALA 220 H -0.06 0.18 0.07 -0.55 8.40 8.04 3mmvA1 ALA 220 HA 0.08 0.05 0.23 -0.75 4.34 3.95 3mmvA1 ALA 220 HB3 -0.23 -0.00 -0.10 -0.04 1.41 1.03 3mmvA1 LEU 221 H -0.03 0.12 0.12 -0.55 8.37 8.02 3mmvA1 LEU 221 HA -0.08 0.13 0.56 -0.75 4.35 4.21 3mmvA1 LEU 221 HB2 -0.03 0.04 0.12 -0.04 1.64 1.73 3mmvA1 LEU 221 HB3 -0.05 -0.06 0.09 -0.04 1.64 1.58 3mmvA1 LEU 221 HG -0.04 0.00 -0.12 -0.04 1.64 1.44 3mmvA1 LEU 221 HD13 -0.04 0.01 -0.05 -0.04 0.93 0.81 3mmvA1 LEU 221 HD23 -0.03 0.01 -0.02 -0.04 0.89 0.81 3mmvA1 ASP 222 H -0.08 0.11 -0.09 -0.55 8.40 7.80 3mmvA1 ASP 222 HA -0.03 0.23 0.80 -0.75 4.63 4.88 3mmvA1 ASP 222 HB2 -0.04 0.11 -0.08 -0.04 2.71 2.66 3mmvA1 ASP 222 HB3 -0.06 -0.04 0.13 -0.04 2.70 2.69 3mmvA1 PHE 223 H 0.11 0.30 -0.00 -0.55 8.34 8.20 3mmvA1 PHE 223 HA -0.06 0.06 0.14 -0.75 4.62 4.01 3mmvA1 PHE 223 HB2 -0.05 0.10 0.03 -0.04 3.15 3.19 3mmvA1 PHE 223 HB3 -0.00 0.01 0.07 -0.04 3.06 3.10 3mmvA1 PHE 223 HD2 0.18 -0.01 -0.08 -0.04 7.28 7.33 3mmvA1 PHE 223 HE2 0.26 0.03 -0.06 -0.04 7.38 7.58 3mmvA1 PHE 223 HZ 0.24 0.03 -0.02 -0.04 7.32 7.54 3mmvA1 GLU 224 H 0.06 0.11 -0.12 -0.55 8.60 8.10 3mmvA1 GLU 224 HA -0.18 0.15 0.57 -0.75 4.29 4.07 3mmvA1 GLU 224 HB2 0.06 0.02 0.09 -0.04 2.09 2.23 3mmvA1 GLU 224 HB3 -0.00 0.02 0.03 -0.04 1.99 1.99 3mmvA1 GLU 224 HG2 0.01 0.02 0.03 -0.04 2.34 2.36 3mmvA1 GLU 224 HG3 0.05 0.05 -0.00 -0.04 2.34 2.40 3mmvA1 GLN 225 H -0.05 0.09 -0.08 -0.55 8.47 7.89 3mmvA1 GLN 225 HA -0.05 0.07 0.38 -0.75 4.36 4.01 3mmvA1 GLN 225 HB2 -0.04 0.01 0.09 -0.04 2.15 2.17 3mmvA1 GLN 225 HB3 -0.07 0.06 0.06 -0.04 2.02 2.03 3mmvA1 GLN 225 HG2 -0.05 0.01 -0.06 -0.04 2.40 2.26 3mmvA1 GLN 225 HG3 -0.06 -0.02 -0.15 -0.04 2.39 2.13 3mmvA1 GLN 225 HE21 -0.02 0.04 -0.00 -0.04 6.97 6.95 3mmvA1 GLN 225 HE22 -0.03 -0.05 0.04 -0.04 7.69 7.61 3mmvA1 GLU 226 H -0.18 0.41 -0.43 -0.55 8.60 7.86 3mmvA1 GLU 226 HA -0.19 0.04 0.43 -0.75 4.29 3.82 3mmvA1 GLU 226 HB2 -0.39 0.15 0.03 -0.04 2.09 1.83 3mmvA1 GLU 226 HB3 -0.88 0.08 -0.04 -0.04 1.99 1.11 3mmvA1 GLU 226 HG2 -1.35 -0.00 -0.08 -0.04 2.34 0.87 3mmvA1 GLU 226 HG3 -0.61 0.01 -0.03 -0.04 2.34 1.66 3mmvA1 MET 227 H -0.22 0.48 -0.01 -0.55 8.47 8.18 3mmvA1 MET 227 HA 0.17 -0.01 0.48 -0.75 4.52 4.41 3mmvA1 MET 227 HB2 -0.23 0.07 0.25 -0.04 2.15 2.20 3mmvA1 MET 227 HB3 -0.10 -0.02 0.03 -0.04 2.03 1.90 3mmvA1 MET 227 HG2 -0.45 0.05 0.12 -0.04 2.63 2.30 3mmvA1 MET 227 HG3 -0.77 -0.03 0.04 -0.04 2.56 1.76 3mmvA1 MET 227 HE3 -0.04 0.01 -0.01 -0.04 2.10 2.02 3mmvA1 ALA 228 H -0.07 0.84 -0.13 -0.55 8.40 8.49 3mmvA1 ALA 228 HA -0.02 0.01 0.43 -0.75 4.34 4.01 3mmvA1 ALA 228 HB3 -0.03 0.04 0.08 -0.04 1.41 1.45 3mmvA1 THR 229 H -0.03 0.68 -0.02 -0.55 8.28 8.37 3mmvA1 THR 229 HA -0.01 -0.02 0.33 -0.75 4.39 3.94 3mmvA1 THR 229 HB -0.02 0.13 0.16 -0.04 4.32 4.55 3mmvA1 THR 229 HG23 -0.01 -0.03 -0.10 -0.04 1.22 1.04 3mmvA1 ALA 230 H 0.06 0.43 -0.33 -0.55 8.40 8.02 3mmvA1 ALA 230 HA 0.06 0.06 0.43 -0.75 4.34 4.15 3mmvA1 ALA 230 HB3 0.16 -0.03 0.05 -0.04 1.41 1.55 3mmvA1 ALA 231 H 0.02 0.42 -0.09 -0.55 8.40 8.21 3mmvA1 ALA 231 HA 0.01 0.05 0.74 -0.75 4.34 4.38 3mmvA1 ALA 231 HB3 -0.00 -0.01 0.12 -0.04 1.41 1.48 3mmvA1 SER 232 H 0.01 0.37 -0.11 -0.55 8.46 8.18 3mmvA1 SER 232 HA 0.00 0.06 0.57 -0.75 4.49 4.38 3mmvA1 SER 232 HB2 -0.00 -0.07 0.07 -0.04 3.95 3.90 3mmvA1 SER 232 HB3 -0.00 0.00 0.07 -0.04 3.93 3.96 3mmvA1 SER 233 H 0.02 0.49 0.01 -0.55 8.46 8.43 3mmvA1 SER 233 HA 0.01 0.16 0.58 -0.75 4.49 4.48 3mmvA1 SER 233 HB2 0.01 -0.15 0.18 -0.04 3.95 3.95 3mmvA1 SER 233 HB3 0.01 0.09 -0.06 -0.04 3.93 3.92 3mmvA1 SER 234 H 0.02 0.16 0.09 -0.55 8.46 8.19 3mmvA1 SER 234 HA 0.04 0.24 0.89 -0.75 4.49 4.91 3mmvA1 SER 234 HB2 0.03 -0.01 0.17 -0.04 3.95 4.09 3mmvA1 SER 234 HB3 0.02 0.07 -0.03 -0.04 3.93 3.95 3mmvA1 SER 235 H 0.02 0.18 -0.19 -0.55 8.46 7.93 3mmvA1 SER 235 HA 0.02 0.13 0.31 -0.75 4.49 4.19 3mmvA1 SER 235 HB2 0.00 0.04 0.08 -0.04 3.95 4.04 3mmvA1 SER 235 HB3 0.01 -0.04 0.07 -0.04 3.93 3.93 3mmvA1 LEU 236 H 0.06 0.02 -0.40 -0.55 8.37 7.51 3mmvA1 LEU 236 HA 0.04 0.24 0.71 -0.75 4.35 4.59 3mmvA1 LEU 236 HB2 0.14 -0.03 -0.08 -0.04 1.64 1.62 3mmvA1 LEU 236 HB3 0.22 0.03 0.04 -0.04 1.64 1.88 3mmvA1 LEU 236 HG 0.03 -0.07 -0.21 -0.04 1.64 1.35 3mmvA1 LEU 236 HD13 0.08 -0.01 -0.09 -0.04 0.93 0.87 3mmvA1 LEU 236 HD23 -0.02 0.03 -0.08 -0.04 0.89 0.77 3mmvA1 GLU 237 H 0.06 0.28 -0.35 -0.55 8.60 8.04 3mmvA1 GLU 237 HA 0.09 0.21 0.65 -0.75 4.29 4.48 3mmvA1 GLU 237 HB2 0.05 0.15 0.11 -0.04 2.09 2.36 3mmvA1 GLU 237 HB3 0.06 -0.03 -0.03 -0.04 1.99 1.94 3mmvA1 GLU 237 HG2 0.06 -0.01 -0.11 -0.04 2.34 2.25 3mmvA1 GLU 237 HG3 0.06 -0.08 -0.01 -0.04 2.34 2.27 3mmvA1 LYS 238 H 0.08 0.52 0.39 -0.55 8.42 8.85 3mmvA1 LYS 238 HA 0.05 0.10 0.57 -0.75 4.32 4.28 3mmvA1 LYS 238 HB2 0.09 -0.04 0.00 -0.04 1.87 1.88 3mmvA1 LYS 238 HB3 0.07 0.01 0.08 -0.04 1.79 1.91 3mmvA1 LYS 238 HG2 0.08 0.03 -0.69 -0.04 1.46 0.84 3mmvA1 LYS 238 HG3 0.09 0.03 -0.09 -0.04 1.46 1.46 3mmvA1 LYS 238 HD2 0.04 -0.03 0.01 -0.04 1.69 1.67 3mmvA1 LYS 238 HD3 0.04 0.00 0.10 -0.04 1.68 1.78 3mmvA1 LYS 238 HE2 0.02 0.09 -0.12 -0.04 2.99 2.94 3mmvA1 LYS 238 HE3 0.02 -0.00 -0.06 -0.04 2.99 2.91 3mmvA1 SER 239 H 0.05 0.17 0.12 -0.55 8.46 8.25 3mmvA1 SER 239 HA 0.08 0.25 0.88 -0.75 4.49 4.95 3mmvA1 SER 239 HB2 0.03 0.00 0.05 -0.04 3.95 4.00 3mmvA1 SER 239 HB3 0.04 -0.03 -0.20 -0.04 3.93 3.71 3mmvA1 TYR 240 H 0.16 0.66 0.21 -0.55 8.29 8.77 3mmvA1 TYR 240 HA 0.01 0.18 0.85 -0.75 4.56 4.85 3mmvA1 TYR 240 HB2 -0.00 0.05 -0.03 -0.04 3.06 3.04 3mmvA1 TYR 240 HB3 -0.01 -0.04 0.16 -0.04 2.98 3.05 3mmvA1 TYR 240 HD2 0.01 -0.01 -0.20 -0.04 7.15 6.91 3mmvA1 TYR 240 HE2 0.02 -0.05 -0.13 -0.04 6.85 6.64 3mmvA1 GLU 241 H -0.24 0.23 0.00 -0.55 8.60 8.04 3mmvA1 GLU 241 HA -0.00 0.10 0.64 -0.75 4.29 4.28 3mmvA1 GLU 241 HB2 -0.05 -0.01 -0.02 -0.04 2.09 1.97 3mmvA1 GLU 241 HB3 -0.14 -0.02 0.09 -0.04 1.99 1.88 3mmvA1 GLU 241 HG2 -0.07 -0.02 -0.50 -0.04 2.34 1.71 3mmvA1 GLU 241 HG3 -0.02 0.12 -0.23 -0.04 2.34 2.17 3mmvA1 LEU 242 H 0.07 0.85 0.23 -0.55 8.37 8.97 3mmvA1 LEU 242 HA 0.18 0.06 0.40 -0.75 4.35 4.24 3mmvA1 LEU 242 HB2 0.09 0.05 0.16 -0.04 1.64 1.90 3mmvA1 LEU 242 HB3 0.11 -0.12 0.05 -0.04 1.64 1.64 3mmvA1 LEU 242 HG 0.28 0.11 -0.00 -0.04 1.64 1.99 3mmvA1 LEU 242 HD13 0.08 -0.00 -0.03 -0.04 0.93 0.94 3mmvA1 LEU 242 HD23 0.26 -0.01 -0.01 -0.04 0.89 1.08 3mmvA1 LYS 243 H 0.08 0.13 0.15 -0.55 8.42 8.23 3mmvA1 LYS 243 HA -0.00 0.14 0.15 -0.75 4.32 3.85 3mmvA1 LYS 243 HB2 0.02 0.04 0.04 -0.04 1.87 1.93 3mmvA1 LYS 243 HB3 0.02 0.05 0.11 -0.04 1.79 1.93 3mmvA1 LYS 243 HG2 0.08 -0.02 0.12 -0.04 1.46 1.60 3mmvA1 LYS 243 HG3 0.05 -0.05 0.03 -0.04 1.46 1.45 3mmvA1 LYS 243 HD2 0.03 0.03 -0.01 -0.04 1.69 1.70 3mmvA1 LYS 243 HD3 0.05 0.03 0.02 -0.04 1.68 1.74 3mmvA1 LYS 243 HE2 0.04 0.01 -0.02 -0.04 2.99 2.98 3mmvA1 LYS 243 HE3 0.06 0.01 -0.01 -0.04 2.99 3.00 3mmvA1 ASP 244 H 0.04 -0.06 -0.47 -0.55 8.40 7.35 3mmvA1 ASP 244 HA 0.01 0.17 0.71 -0.75 4.63 4.77 3mmvA1 ASP 244 HB2 0.01 0.03 0.08 -0.04 2.71 2.80 3mmvA1 ASP 244 HB3 0.02 -0.02 0.04 -0.04 2.70 2.70 3mmvA1 GLY 245 H 0.02 0.71 -0.06 -0.55 8.43 8.55 3mmvA1 GLY 245 HA2 0.00 0.04 0.22 -0.51 4.01 3.76 3mmvA1 GLY 245 HA3 0.01 0.15 0.77 -0.51 4.01 4.43 3mmvA1 GLN 246 H 0.03 0.06 -0.07 -0.55 8.47 7.95 3mmvA1 GLN 246 HA 0.03 0.05 0.51 -0.75 4.36 4.21 3mmvA1 GLN 246 HB2 0.03 0.04 0.08 -0.04 2.15 2.26 3mmvA1 GLN 246 HB3 0.04 -0.09 0.10 -0.04 2.02 2.03 3mmvA1 GLN 246 HG2 0.09 -0.03 -0.41 -0.04 2.40 2.01 3mmvA1 GLN 246 HG3 0.07 0.07 -0.06 -0.04 2.39 2.43 3mmvA1 GLN 246 HE21 0.01 0.01 -0.01 -0.04 6.97 6.94 3mmvA1 GLN 246 HE22 0.03 -0.07 -0.01 -0.04 7.69 7.60 3mmvA1 VAL 247 H 0.05 0.15 0.21 -0.55 8.24 8.10 3mmvA1 VAL 247 HA 0.07 0.22 0.92 -0.75 4.13 4.58 3mmvA1 VAL 247 HB 0.04 0.00 0.14 -0.04 2.12 2.25 3mmvA1 VAL 247 HG13 0.06 -0.02 -0.22 -0.04 0.97 0.74 3mmvA1 VAL 247 HG23 0.01 0.02 -0.16 -0.04 0.95 0.78 3mmvA1 ILE 248 H 0.14 0.77 0.29 -0.55 8.25 8.90 3mmvA1 ILE 248 HA 0.18 0.21 1.20 -0.75 4.18 5.02 3mmvA1 ILE 248 HB -0.22 0.08 0.02 -0.04 1.89 1.73 3mmvA1 ILE 248 HG12 0.08 0.02 0.07 -0.04 1.49 1.61 3mmvA1 ILE 248 HG13 0.07 -0.11 0.18 -0.04 1.21 1.31 3mmvA1 ILE 248 HG23 0.12 0.00 -0.11 -0.04 0.93 0.89 3mmvA1 ILE 248 HD13 -0.27 0.00 -0.10 -0.04 0.88 0.47 3mmvA1 THR 249 H 0.19 0.18 0.15 -0.55 8.28 8.24 3mmvA1 THR 249 HA 0.09 0.13 0.58 -0.75 4.39 4.44 3mmvA1 THR 249 HB 0.14 -0.01 0.16 -0.04 4.32 4.57 3mmvA1 THR 249 HG23 0.07 -0.01 -0.18 -0.04 1.22 1.06 3mmvA1 ILE 250 H 0.07 0.70 0.39 -0.55 8.25 8.86 3mmvA1 ILE 250 HA 0.04 0.09 0.82 -0.75 4.18 4.38 3mmvA1 ILE 250 HB -0.04 0.04 -0.09 -0.04 1.89 1.76 3mmvA1 ILE 250 HG12 0.01 0.04 -0.21 -0.04 1.49 1.29 3mmvA1 ILE 250 HG13 -0.03 -0.17 0.02 -0.04 1.21 0.99 3mmvA1 ILE 250 HG23 0.05 0.04 -0.00 -0.04 0.93 0.98 3mmvA1 ILE 250 HD13 -0.07 0.01 -0.16 -0.04 0.88 0.61 3mmvA1 GLY 251 H 0.02 0.03 0.05 -0.55 8.43 7.98 3mmvA1 GLY 251 HA2 0.07 0.28 0.71 -0.51 4.01 4.56 3mmvA1 GLY 251 HA3 0.04 0.04 0.32 -0.51 4.01 3.90 3mmvA1 ASN 252 H -0.03 0.25 0.12 -0.55 8.53 8.32 3mmvA1 ASN 252 HA -0.21 0.16 0.49 -0.75 4.76 4.45 3mmvA1 ASN 252 HB2 -0.41 0.00 0.09 -0.04 2.88 2.52 3mmvA1 ASN 252 HB3 -0.01 0.08 0.08 -0.04 2.79 2.90 3mmvA1 ASN 252 HD21 -0.08 0.05 -0.03 -0.04 7.03 6.92 3mmvA1 ASN 252 HD22 -0.08 0.02 0.00 -0.04 7.74 7.65 3mmvA1 GLU 253 H -0.12 0.03 -0.30 -0.55 8.60 7.67 3mmvA1 GLU 253 HA -0.20 0.09 0.53 -0.75 4.29 3.95 3mmvA1 GLU 253 HB2 -0.08 -0.06 -0.02 -0.04 2.09 1.89 3mmvA1 GLU 253 HB3 -0.12 0.05 -0.06 -0.04 1.99 1.81 3mmvA1 GLU 253 HG2 -0.09 0.08 -0.13 -0.04 2.34 2.16 3mmvA1 GLU 253 HG3 -0.13 0.04 -0.05 -0.04 2.34 2.15 3mmvA1 ARG 254 H -0.07 0.45 -0.42 -0.55 8.46 7.87 3mmvA1 ARG 254 HA 0.00 0.01 0.13 -0.75 4.34 3.72 3mmvA1 ARG 254 HB2 0.22 0.16 0.06 -0.04 1.90 2.30 3mmvA1 ARG 254 HB3 0.27 0.06 -0.12 -0.04 1.80 1.97 3mmvA1 ARG 254 HG2 0.11 -0.08 -0.18 -0.04 1.67 1.48 3mmvA1 ARG 254 HG3 0.08 -0.11 -0.19 -0.04 1.67 1.41 3mmvA1 ARG 254 HD2 0.14 -0.09 -0.05 -0.04 3.22 3.18 3mmvA1 ARG 254 HD3 0.21 0.24 0.04 -0.04 3.22 3.67 3mmvA1 PHE 255 H -0.53 0.20 -0.42 -0.55 8.34 7.04 3mmvA1 PHE 255 HA -0.36 0.39 1.16 -0.75 4.62 5.05 3mmvA1 PHE 255 HB2 -0.37 -0.16 0.13 -0.04 3.15 2.70 3mmvA1 PHE 255 HB3 -1.28 0.05 -0.15 -0.04 3.06 1.64 3mmvA1 PHE 255 HD2 0.09 0.00 -0.14 -0.04 7.28 7.19 3mmvA1 PHE 255 HE2 -0.19 0.02 -0.08 -0.04 7.38 7.09 3mmvA1 PHE 255 HZ -0.12 0.01 -0.39 -0.04 7.32 6.78 3mmvA1 ARG 256 H -0.33 0.32 -0.10 -0.55 8.46 7.80 3mmvA1 ARG 256 HA 0.28 0.07 0.65 -0.75 4.34 4.58 3mmvA1 ARG 256 HB2 -0.18 0.05 0.17 -0.04 1.90 1.89 3mmvA1 ARG 256 HB3 0.09 0.00 -0.04 -0.04 1.80 1.81 3mmvA1 ARG 256 HG2 0.30 -0.03 0.02 -0.04 1.67 1.92 3mmvA1 ARG 256 HG3 -0.07 -0.03 -0.03 -0.04 1.67 1.50 3mmvA1 ARG 256 HD2 -0.10 -0.03 -0.05 -0.04 3.22 3.00 3mmvA1 ARG 256 HD3 -0.28 0.01 -0.25 -0.04 3.22 2.67 3mmvA1 CYS 257 H -0.04 0.41 -0.03 -0.55 8.50 8.30 3mmvA1 CYS 257 HA 0.35 0.06 0.48 -0.75 4.58 4.72 3mmvA1 CYS 257 HB2 -0.04 0.01 0.07 -0.04 2.97 2.98 3mmvA1 CYS 257 HB3 -0.04 0.13 0.09 -0.04 2.97 3.11 3mmvA1 PRO 258 HA -0.24 0.01 0.16 -0.51 4.44 3.87 3mmvA1 PRO 258 HB2 -0.38 -0.01 -0.09 -0.04 2.28 1.76 3mmvA1 PRO 258 HB3 -1.33 0.02 -0.03 -0.04 2.02 0.64 3mmvA1 PRO 258 HG2 -0.17 0.11 -0.04 -0.04 2.03 1.89 3mmvA1 PRO 258 HG3 -0.33 0.14 -0.05 -0.04 2.03 1.75 3mmvA1 PRO 258 HD2 -0.11 -0.03 -0.23 -0.04 3.68 3.27 3mmvA1 PRO 258 HD3 -0.20 0.12 0.08 -0.04 3.65 3.61 3mmvA1 GLU 259 H 0.00 0.19 -0.99 -0.55 8.60 7.25 3mmvA1 GLU 259 HA -0.09 0.01 0.46 -0.75 4.29 3.91 3mmvA1 GLU 259 HB2 0.07 0.22 0.19 -0.04 2.09 2.54 3mmvA1 GLU 259 HB3 0.07 0.22 0.09 -0.04 1.99 2.33 3mmvA1 GLU 259 HG2 -1.26 -0.01 0.00 -0.04 2.34 1.04 3mmvA1 GLU 259 HG3 -1.08 -0.03 -0.12 -0.04 2.34 1.06 3mmvA1 ALA 260 H -0.10 0.65 -0.25 -0.55 8.40 8.16 3mmvA1 ALA 260 HA -0.52 0.10 0.18 -0.75 4.34 3.35 3mmvA1 ALA 260 HB3 -0.28 0.01 -0.00 -0.04 1.41 1.09 3mmvA1 LEU 261 H -0.12 0.29 -0.44 -0.55 8.37 7.55 3mmvA1 LEU 261 HA -0.17 -0.00 0.25 -0.75 4.35 3.67 3mmvA1 LEU 261 HB2 -0.06 0.32 0.04 -0.04 1.64 1.90 3mmvA1 LEU 261 HB3 -0.40 -0.09 -0.09 -0.04 1.64 1.01 3mmvA1 LEU 261 HG -0.09 -0.08 -0.09 -0.04 1.64 1.34 3mmvA1 LEU 261 HD13 -0.03 0.03 -0.03 -0.04 0.93 0.87 3mmvA1 LEU 261 HD23 -0.11 -0.02 -0.10 -0.04 0.89 0.61 3mmvA1 PHE 262 H 0.04 0.49 -0.36 -0.55 8.34 7.96 3mmvA1 PHE 262 HA 0.02 -0.13 0.72 -0.75 4.62 4.47 3mmvA1 PHE 262 HB2 -0.32 0.15 0.10 -0.04 3.15 3.04 3mmvA1 PHE 262 HB3 -0.43 -0.03 0.05 -0.04 3.06 2.61 3mmvA1 PHE 262 HD2 -0.44 0.06 -0.01 -0.04 7.28 6.84 3mmvA1 PHE 262 HE2 -0.08 0.03 -0.14 -0.04 7.38 7.14 3mmvA1 PHE 262 HZ -0.03 0.06 -0.10 -0.04 7.32 7.21 3mmvA1 GLN 263 H -0.31 0.43 -0.12 -0.55 8.47 7.93 3mmvA1 GLN 263 HA -0.11 0.17 0.68 -0.75 4.36 4.34 3mmvA1 GLN 263 HB2 -0.20 0.07 -0.09 -0.04 2.15 1.90 3mmvA1 GLN 263 HB3 -0.70 -0.00 0.09 -0.04 2.02 1.36 3mmvA1 GLN 263 HG2 -0.08 0.01 0.02 -0.04 2.40 2.30 3mmvA1 GLN 263 HG3 -0.15 -0.19 -0.01 -0.04 2.39 2.00 3mmvA1 GLN 263 HE21 0.01 0.03 0.01 -0.04 6.97 6.98 3mmvA1 GLN 263 HE22 0.02 -0.02 0.01 -0.04 7.69 7.65 3mmvA1 PRO 264 HA -0.15 0.05 0.30 -0.51 4.44 4.13 3mmvA1 PRO 264 HB2 -0.07 0.09 -0.22 -0.04 2.28 2.04 3mmvA1 PRO 264 HB3 -0.09 -0.07 -0.06 -0.04 2.02 1.76 3mmvA1 PRO 264 HG2 -0.08 0.40 -0.50 -0.04 2.03 1.81 3mmvA1 PRO 264 HG3 -0.10 0.02 -0.28 -0.04 2.03 1.62 3mmvA1 PRO 264 HD2 -0.07 0.13 -0.03 -0.04 3.68 3.67 3mmvA1 PRO 264 HD3 -0.11 0.14 -0.43 -0.04 3.65 3.21 3mmvA1 SER 265 H -0.06 0.11 -0.62 -0.55 8.46 7.34 3mmvA1 SER 265 HA 0.02 0.21 0.42 -0.75 4.49 4.39 3mmvA1 SER 265 HB2 0.19 0.02 -0.05 -0.04 3.95 4.07 3mmvA1 SER 265 HB3 0.07 0.01 0.03 -0.04 3.93 4.01 3mmvA1 PHE 266 H 0.14 0.50 -0.11 -0.55 8.34 8.32 3mmvA1 PHE 266 HA -0.05 0.04 0.35 -0.75 4.62 4.20 3mmvA1 PHE 266 HB2 -0.37 -0.00 0.09 -0.04 3.15 2.83 3mmvA1 PHE 266 HB3 -0.55 0.01 0.03 -0.04 3.06 2.50 3mmvA1 PHE 266 HD2 -0.04 -0.00 -0.00 -0.04 7.28 7.20 3mmvA1 PHE 266 HE2 -0.08 -0.03 -0.00 -0.04 7.38 7.23 3mmvA1 PHE 266 HZ -0.43 -0.05 -0.02 -0.04 7.32 6.78 3mmvA1 LEU 267 H -0.06 0.30 -0.56 -0.55 8.37 7.51 3mmvA1 LEU 267 HA -0.05 0.15 0.63 -0.75 4.35 4.32 3mmvA1 LEU 267 HB2 -0.11 0.13 0.09 -0.04 1.64 1.70 3mmvA1 LEU 267 HB3 -0.07 -0.02 0.15 -0.04 1.64 1.66 3mmvA1 LEU 267 HG -0.44 -0.06 -0.14 -0.04 1.64 0.97 3mmvA1 LEU 267 HD13 -0.13 -0.02 -0.08 -0.04 0.93 0.66 3mmvA1 LEU 267 HD23 -0.07 0.03 -0.04 -0.04 0.89 0.77 3mmvA1 GLY 268 H 0.02 0.78 -0.34 -0.55 8.43 8.34 3mmvA1 GLY 268 HA2 0.01 0.04 0.32 -0.51 4.01 3.87 3mmvA1 GLY 268 HA3 0.01 -0.02 0.38 -0.51 4.01 3.87 3mmvA1 MET 269 H -0.02 0.30 -0.39 -0.55 8.47 7.80 3mmvA1 MET 269 HA -0.03 0.13 0.72 -0.75 4.52 4.59 3mmvA1 MET 269 HB2 -0.06 0.27 -0.02 -0.04 2.15 2.30 3mmvA1 MET 269 HB3 -0.05 -0.23 -0.16 -0.04 2.03 1.55 3mmvA1 MET 269 HG2 -0.04 0.01 0.01 -0.04 2.63 2.57 3mmvA1 MET 269 HG3 -0.05 0.12 -0.06 -0.04 2.56 2.53 3mmvA1 MET 269 HE3 -0.05 -0.01 -0.09 -0.04 2.10 1.91 3mmvA1 GLU 270 H -0.03 0.17 0.04 -0.55 8.60 8.23 3mmvA1 GLU 270 HA -0.02 0.17 0.55 -0.75 4.29 4.24 3mmvA1 GLU 270 HB2 -0.02 -0.01 0.06 -0.04 2.09 2.08 3mmvA1 GLU 270 HB3 -0.02 0.01 0.15 -0.04 1.99 2.10 3mmvA1 GLU 270 HG2 -0.01 0.01 -0.22 -0.04 2.34 2.09 3mmvA1 GLU 270 HG3 -0.01 0.01 -0.02 -0.04 2.34 2.28 3mmvA1 ALA 271 H -0.04 0.03 -0.57 -0.55 8.40 7.27 3mmvA1 ALA 271 HA -0.04 0.13 0.49 -0.75 4.34 4.17 3mmvA1 ALA 271 HB3 -0.06 0.01 -0.03 -0.04 1.41 1.29 3mmvA1 CYS 272 H -0.06 0.12 0.12 -0.55 8.50 8.14 3mmvA1 CYS 272 HA -0.08 0.08 0.70 -0.75 4.58 4.53 3mmvA1 CYS 272 HB2 -0.07 0.00 0.07 -0.04 2.97 2.93 3mmvA1 CYS 272 HB3 -0.13 -0.06 -0.02 -0.04 2.97 2.72 3mmvA1 GLY 273 H -0.11 0.13 0.15 -0.55 8.43 8.06 3mmvA1 GLY 273 HA2 -0.10 0.19 0.44 -0.51 4.01 4.03 3mmvA1 GLY 273 HA3 0.05 0.13 0.38 -0.51 4.01 4.07 3mmvA1 ILE 274 H -0.22 0.72 0.25 -0.55 8.25 8.46 3mmvA1 ILE 274 HA -0.12 0.06 0.26 -0.75 4.18 3.62 3mmvA1 ILE 274 HB -0.18 0.02 -0.05 -0.04 1.89 1.63 3mmvA1 ILE 274 HG12 -0.82 0.09 -0.19 -0.04 1.49 0.53 3mmvA1 ILE 274 HG13 -0.70 -0.05 -0.18 -0.04 1.21 0.24 3mmvA1 ILE 274 HG23 -0.18 0.03 0.01 -0.04 0.93 0.75 3mmvA1 ILE 274 HD13 -0.52 0.01 -0.12 -0.04 0.88 0.20 3mmvA1 HIS 275 H 0.14 0.09 -0.31 -0.55 8.41 7.78 3mmvA1 HIS 275 HA -0.00 0.12 0.51 -0.75 4.63 4.50 3mmvA1 HIS 275 HB2 0.08 0.06 -0.09 -0.04 3.26 3.28 3mmvA1 HIS 275 HB3 0.17 0.02 0.03 -0.04 3.20 3.38 3mmvA1 HIS 275 HD2 -0.16 -0.11 -0.01 -0.04 6.97 6.65 3mmvA1 HIS 275 HE1 0.02 0.03 0.05 -0.04 7.75 7.81 3mmvA1 GLU 276 H -0.94 0.11 -0.07 -0.55 8.60 7.15 3mmvA1 GLU 276 HA -0.04 0.07 0.32 -0.75 4.29 3.89 3mmvA1 GLU 276 HB2 -0.27 -0.02 0.09 -0.04 2.09 1.86 3mmvA1 GLU 276 HB3 -0.08 0.03 0.01 -0.04 1.99 1.91 3mmvA1 GLU 276 HG2 -0.21 0.06 0.03 -0.04 2.34 2.18 3mmvA1 GLU 276 HG3 -0.82 -0.04 0.09 -0.04 2.34 1.52 3mmvA1 THR 277 H -0.14 0.75 -0.24 -0.55 8.28 8.11 3mmvA1 THR 277 HA -0.05 0.01 0.32 -0.75 4.39 3.92 3mmvA1 THR 277 HB -0.07 0.03 -0.09 -0.04 4.32 4.15 3mmvA1 THR 277 HG23 -0.05 -0.01 -0.16 -0.04 1.22 0.96 3mmvA1 THR 278 H -0.01 0.48 -0.39 -0.55 8.28 7.81 3mmvA1 THR 278 HA -0.01 -0.02 0.41 -0.75 4.39 4.02 3mmvA1 THR 278 HB 0.07 0.14 0.16 -0.04 4.32 4.64 3mmvA1 THR 278 HG23 0.06 -0.02 -0.14 -0.04 1.22 1.07 3mmvA1 TYR 279 H 0.16 0.52 0.00 -0.55 8.29 8.42 3mmvA1 TYR 279 HA 0.06 0.00 0.53 -0.75 4.56 4.40 3mmvA1 TYR 279 HB2 0.07 -0.01 0.08 -0.04 3.06 3.15 3mmvA1 TYR 279 HB3 -0.01 0.02 0.20 -0.04 2.98 3.15 3mmvA1 TYR 279 HD2 0.13 -0.03 -0.06 -0.04 7.15 7.14 3mmvA1 TYR 279 HE2 0.11 -0.04 -0.03 -0.04 6.85 6.85 3mmvA1 ASN 280 H 0.05 1.14 0.00 -0.55 8.53 9.17 3mmvA1 ASN 280 HA -0.19 -0.03 0.27 -0.75 4.76 4.06 3mmvA1 ASN 280 HB2 -0.03 0.09 0.09 -0.04 2.88 2.98 3mmvA1 ASN 280 HB3 -0.05 -0.02 -0.02 -0.04 2.79 2.66 3mmvA1 ASN 280 HD21 0.00 -0.07 -0.08 -0.04 7.03 6.84 3mmvA1 ASN 280 HD22 -0.03 -0.02 -0.12 -0.04 7.74 7.54 3mmvA1 SER 281 H -0.07 0.37 -0.34 -0.55 8.46 7.88 3mmvA1 SER 281 HA -0.09 0.14 0.64 -0.75 4.49 4.43 3mmvA1 SER 281 HB2 -0.06 -0.03 0.09 -0.04 3.95 3.91 3mmvA1 SER 281 HB3 -0.08 -0.01 -0.01 -0.04 3.93 3.79 3mmvA1 ILE 282 H -0.14 0.60 -0.02 -0.55 8.25 8.14 3mmvA1 ILE 282 HA -0.19 -0.05 0.45 -0.75 4.18 3.64 3mmvA1 ILE 282 HB -0.33 0.11 0.20 -0.04 1.89 1.83 3mmvA1 ILE 282 HG12 -0.25 -0.11 -0.07 -0.04 1.49 1.02 3mmvA1 ILE 282 HG13 -0.13 0.11 0.05 -0.04 1.21 1.20 3mmvA1 ILE 282 HG23 -0.74 -0.03 -0.08 -0.04 0.93 0.03 3mmvA1 ILE 282 HD13 -0.15 -0.02 -0.13 -0.04 0.88 0.54 3mmvA1 MET 283 H -0.34 0.73 -0.11 -0.55 8.47 8.20 3mmvA1 MET 283 HA -0.22 -0.04 0.24 -0.75 4.52 3.75 3mmvA1 MET 283 HB2 -0.39 0.10 0.04 -0.04 2.15 1.86 3mmvA1 MET 283 HB3 -0.24 -0.06 0.01 -0.04 2.03 1.70 3mmvA1 MET 283 HG2 -1.08 0.07 0.02 -0.04 2.63 1.60 3mmvA1 MET 283 HG3 -1.02 -0.05 -0.04 -0.04 2.56 1.41 3mmvA1 MET 283 HE3 -0.03 -0.01 0.02 -0.04 2.10 2.04 3mmvA1 LYS 284 H -0.13 0.29 -0.65 -0.55 8.42 7.37 3mmvA1 LYS 284 HA -0.03 0.03 0.52 -0.75 4.32 4.09 3mmvA1 LYS 284 HB2 -0.07 0.16 0.20 -0.04 1.87 2.12 3mmvA1 LYS 284 HB3 0.03 -0.09 0.06 -0.04 1.79 1.75 3mmvA1 LYS 284 HG2 0.02 -0.10 0.08 -0.04 1.46 1.42 3mmvA1 LYS 284 HG3 -0.04 -0.04 0.00 -0.04 1.46 1.35 3mmvA1 LYS 284 HD2 -0.04 0.08 -0.01 -0.04 1.69 1.67 3mmvA1 LYS 284 HD3 -0.02 0.09 0.07 -0.04 1.68 1.79 3mmvA1 LYS 284 HE2 0.00 -0.06 0.04 -0.04 2.99 2.93 3mmvA1 LYS 284 HE3 -0.02 -0.08 0.00 -0.04 2.99 2.86 3mmvA1 CYS 285 H -0.08 0.44 -0.41 -0.55 8.50 7.90 3mmvA1 CYS 285 HA 0.19 0.06 0.54 -0.75 4.58 4.61 3mmvA1 CYS 285 HB2 -0.09 0.06 0.01 -0.04 2.97 2.91 3mmvA1 CYS 285 HB3 -0.07 -0.18 0.11 -0.04 2.97 2.79 3mmvA1 ASP 286 H -0.02 0.08 0.13 -0.55 8.40 8.04 3mmvA1 ASP 286 HA -0.05 0.10 0.58 -0.75 4.63 4.51 3mmvA1 ASP 286 HB2 -0.08 0.07 0.15 -0.04 2.71 2.82 3mmvA1 ASP 286 HB3 -0.12 -0.06 0.08 -0.04 2.70 2.55 3mmvA1 VAL 287 H -0.04 0.16 0.20 -0.55 8.24 8.02 3mmvA1 VAL 287 HA -0.04 0.17 0.27 -0.75 4.13 3.77 3mmvA1 VAL 287 HB -0.02 0.11 0.14 -0.04 2.12 2.31 3mmvA1 VAL 287 HG13 -0.02 -0.01 0.12 -0.04 0.97 1.02 3mmvA1 VAL 287 HG23 0.00 0.00 -0.08 -0.04 0.95 0.84 3mmvA1 ASP 288 H -0.04 0.07 -0.26 -0.55 8.40 7.62 3mmvA1 ASP 288 HA -0.00 0.10 0.19 -0.75 4.63 4.17 3mmvA1 ASP 288 HB2 -0.03 -0.02 0.06 -0.04 2.71 2.68 3mmvA1 ASP 288 HB3 -0.01 0.04 0.09 -0.04 2.70 2.78 3mmvA1 ILE 289 H -0.07 0.45 -0.45 -0.55 8.25 7.64 3mmvA1 ILE 289 HA 0.01 0.20 0.92 -0.75 4.18 4.55 3mmvA1 ILE 289 HB -0.04 -0.04 0.08 -0.04 1.89 1.85 3mmvA1 ILE 289 HG12 -0.14 0.13 0.06 -0.04 1.49 1.50 3mmvA1 ILE 289 HG13 -0.10 0.06 -0.14 -0.04 1.21 1.00 3mmvA1 ILE 289 HG23 -0.36 -0.01 -0.08 -0.04 0.93 0.44 3mmvA1 ILE 289 HD13 -0.15 -0.01 -0.05 -0.04 0.88 0.63 3mmvA1 ARG 290 H -0.05 0.40 -0.04 -0.55 8.46 8.22 3mmvA1 ARG 290 HA -0.16 0.02 0.21 -0.75 4.34 3.66 3mmvA1 ARG 290 HB2 -0.01 0.03 0.11 -0.04 1.90 1.98 3mmvA1 ARG 290 HB3 -0.26 -0.02 -0.03 -0.04 1.80 1.45 3mmvA1 ARG 290 HG2 -0.16 0.10 -0.05 -0.04 1.67 1.52 3mmvA1 ARG 290 HG3 -0.08 0.06 0.04 -0.04 1.67 1.65 3mmvA1 ARG 290 HD2 -0.02 -0.05 0.02 -0.04 3.22 3.12 3mmvA1 ARG 290 HD3 -0.13 -0.03 -0.13 -0.04 3.22 2.90 3mmvA1 LYS 291 H 0.06 0.17 -0.19 -0.55 8.42 7.90 3mmvA1 LYS 291 HA 0.26 0.07 0.38 -0.75 4.32 4.28 3mmvA1 LYS 291 HB2 0.07 0.02 0.02 -0.04 1.87 1.94 3mmvA1 LYS 291 HB3 0.10 0.04 0.03 -0.04 1.79 1.92 3mmvA1 LYS 291 HG2 0.16 -0.01 0.01 -0.04 1.46 1.58 3mmvA1 LYS 291 HG3 0.08 0.02 0.01 -0.04 1.46 1.53 3mmvA1 LYS 291 HD2 0.05 0.02 -0.01 -0.04 1.69 1.71 3mmvA1 LYS 291 HD3 0.06 0.00 -0.01 -0.04 1.68 1.69 3mmvA1 LYS 291 HE2 0.08 -0.01 -0.02 -0.04 2.99 3.00 3mmvA1 LYS 291 HE3 0.05 0.01 -0.02 -0.04 2.99 2.98 3mmvA1 ASP 292 H 0.06 0.17 -0.16 -0.55 8.40 7.92 3mmvA1 ASP 292 HA 0.07 0.05 0.45 -0.75 4.63 4.44 3mmvA1 ASP 292 HB2 0.07 0.27 0.21 -0.04 2.71 3.22 3mmvA1 ASP 292 HB3 0.08 -0.05 -0.03 -0.04 2.70 2.66 3mmvA1 LEU 293 H 0.01 0.29 -0.22 -0.55 8.37 7.90 3mmvA1 LEU 293 HA 0.02 -0.01 0.35 -0.75 4.35 3.96 3mmvA1 LEU 293 HB2 -0.16 0.09 0.06 -0.04 1.64 1.58 3mmvA1 LEU 293 HB3 -0.06 -0.04 -0.13 -0.04 1.64 1.37 3mmvA1 LEU 293 HG -0.04 0.07 -0.19 -0.04 1.64 1.44 3mmvA1 LEU 293 HD13 -0.11 -0.01 -0.07 -0.04 0.93 0.70 3mmvA1 LEU 293 HD23 0.03 0.00 -0.09 -0.04 0.89 0.79 3mmvA1 TYR 294 H -0.01 0.98 0.09 -0.55 8.29 8.80 3mmvA1 TYR 294 HA 0.04 -0.06 0.33 -0.75 4.56 4.12 3mmvA1 TYR 294 HB2 0.04 0.03 0.16 -0.04 3.06 3.25 3mmvA1 TYR 294 HB3 0.04 0.12 -0.04 -0.04 2.98 3.06 3mmvA1 TYR 294 HD2 0.06 -0.05 -0.10 -0.04 7.15 7.02 3mmvA1 TYR 294 HE2 0.13 -0.03 -0.06 -0.04 6.85 6.85 3mmvA1 ALA 295 H 0.15 0.48 -0.39 -0.55 8.40 8.09 3mmvA1 ALA 295 HA 0.09 -0.07 0.33 -0.75 4.34 3.94 3mmvA1 ALA 295 HB3 0.07 0.00 0.02 -0.04 1.41 1.46 3mmvA1 ASN 296 H 0.08 0.38 -0.45 -0.55 8.53 7.99 3mmvA1 ASN 296 HA 0.05 0.13 0.76 -0.75 4.76 4.95 3mmvA1 ASN 296 HB2 0.05 -0.07 0.18 -0.04 2.88 3.00 3mmvA1 ASN 296 HB3 0.04 -0.07 0.19 -0.04 2.79 2.91 3mmvA1 ASN 296 HD21 0.05 -0.14 -0.10 -0.04 7.03 6.80 3mmvA1 ASN 296 HD22 0.06 0.93 0.04 -0.04 7.74 8.72 3mmvA1 THR 297 H 0.06 0.49 0.06 -0.55 8.28 8.34 3mmvA1 THR 297 HA 0.04 0.24 1.13 -0.75 4.39 5.04 3mmvA1 THR 297 HB 0.08 -0.04 0.17 -0.04 4.32 4.49 3mmvA1 THR 297 HG23 0.06 -0.03 -0.13 -0.04 1.22 1.08 3mmvA1 VAL 298 H 0.02 0.42 0.23 -0.55 8.24 8.37 3mmvA1 VAL 298 HA 0.03 0.23 0.83 -0.75 4.13 4.47 3mmvA1 VAL 298 HB 0.01 -0.14 -0.05 -0.04 2.12 1.90 3mmvA1 VAL 298 HG13 0.02 0.06 -0.18 -0.04 0.97 0.83 3mmvA1 VAL 298 HG23 0.02 0.02 -0.19 -0.04 0.95 0.77 3mmvA1 LEU 299 H 0.03 0.67 0.42 -0.55 8.37 8.94 3mmvA1 LEU 299 HA 0.02 0.22 0.99 -0.75 4.35 4.83 3mmvA1 LEU 299 HB2 0.03 -0.01 0.14 -0.04 1.64 1.76 3mmvA1 LEU 299 HB3 0.03 -0.01 0.12 -0.04 1.64 1.74 3mmvA1 LEU 299 HG 0.04 0.09 0.01 -0.04 1.64 1.75 3mmvA1 LEU 299 HD13 0.07 -0.01 -0.11 -0.04 0.93 0.83 3mmvA1 LEU 299 HD23 0.04 -0.02 -0.13 -0.04 0.89 0.74 3mmvA1 SER 300 H 0.01 0.72 0.48 -0.55 8.46 9.13 3mmvA1 SER 300 HA -0.00 0.13 0.36 -0.75 4.49 4.22 3mmvA1 SER 300 HB2 0.01 -0.13 0.16 -0.04 3.95 3.94 3mmvA1 SER 300 HB3 0.01 0.18 -0.25 -0.04 3.93 3.83 3mmvA1 GLY 301 H -0.01 0.19 0.13 -0.55 8.43 8.19 3mmvA1 GLY 301 HA2 -0.03 -0.02 0.43 -0.51 4.01 3.88 3mmvA1 GLY 301 HA3 -0.02 -0.03 0.72 -0.51 4.01 4.17 3mmvA1 GLY 302 H -0.08 0.04 0.19 -0.55 8.43 8.03 3mmvA1 GLY 302 HA2 -0.14 0.18 0.44 -0.51 4.01 3.98 3mmvA1 GLY 302 HA3 -0.14 0.04 0.35 -0.51 4.01 3.74 3mmvA1 THR 303 H -0.04 0.35 -0.09 -0.55 8.28 7.95 3mmvA1 THR 303 HA -0.04 0.12 0.63 -0.75 4.39 4.34 3mmvA1 THR 303 HB 0.03 0.12 -0.03 -0.04 4.32 4.40 3mmvA1 THR 303 HG23 0.17 -0.02 -0.00 -0.04 1.22 1.33 3mmvA1 THR 304 H -0.02 0.29 -0.59 -0.55 8.28 7.41 3mmvA1 THR 304 HA 0.12 0.20 0.89 -0.75 4.39 4.84 3mmvA1 THR 304 HB 0.05 -0.04 0.09 -0.04 4.32 4.38 3mmvA1 THR 304 HG23 0.02 -0.01 -0.09 -0.04 1.22 1.11 3mmvA1 MET 305 H -0.17 0.21 -0.55 -0.55 8.47 7.42 3mmvA1 MET 305 HA -0.05 0.13 0.36 -0.75 4.52 4.21 3mmvA1 MET 305 HB2 -0.27 0.10 0.08 -0.04 2.15 2.02 3mmvA1 MET 305 HB3 -0.14 0.04 0.01 -0.04 2.03 1.90 3mmvA1 MET 305 HG2 -0.13 -0.13 -0.00 -0.04 2.63 2.33 3mmvA1 MET 305 HG3 -0.15 -0.04 0.04 -0.04 2.56 2.37 3mmvA1 MET 305 HE3 -0.05 0.04 0.01 -0.04 2.10 2.06 3mmvA1 TYR 306 H -0.18 0.00 -0.33 -0.55 8.29 7.23 3mmvA1 TYR 306 HA 0.07 0.23 0.23 -0.75 4.56 4.33 3mmvA1 TYR 306 HB2 0.08 -0.11 -0.11 -0.04 3.06 2.88 3mmvA1 TYR 306 HB3 0.09 0.02 -0.18 -0.04 2.98 2.88 3mmvA1 TYR 306 HD2 0.05 0.14 -0.18 -0.04 7.15 7.13 3mmvA1 TYR 306 HE2 0.01 0.04 -0.03 -0.04 6.85 6.83 3mmvA1 PRO 307 HA 0.10 0.05 0.61 -0.51 4.44 4.69 3mmvA1 PRO 307 HB2 0.12 -0.03 0.04 -0.04 2.28 2.37 3mmvA1 PRO 307 HB3 0.06 0.01 0.14 -0.04 2.02 2.20 3mmvA1 PRO 307 HG2 0.12 0.12 0.11 -0.04 2.03 2.34 3mmvA1 PRO 307 HG3 0.08 0.07 0.12 -0.04 2.03 2.26 3mmvA1 PRO 307 HD2 0.29 0.17 0.37 -0.04 3.68 4.46 3mmvA1 PRO 307 HD3 0.14 0.20 0.19 -0.04 3.65 4.14 3mmvA1 GLY 308 H 0.08 0.15 0.12 -0.55 8.43 8.24 3mmvA1 GLY 308 HA2 0.06 -0.02 0.36 -0.51 4.01 3.91 3mmvA1 GLY 308 HA3 0.13 0.38 0.80 -0.51 4.01 4.81 3mmvA1 ILE 309 H 0.14 0.47 -0.49 -0.55 8.25 7.82 3mmvA1 ILE 309 HA 0.17 0.00 0.05 -0.75 4.18 3.64 3mmvA1 ILE 309 HB 0.21 0.13 -0.07 -0.04 1.89 2.12 3mmvA1 ILE 309 HG12 0.15 0.01 -0.11 -0.04 1.49 1.49 3mmvA1 ILE 309 HG13 0.31 -0.10 -0.03 -0.04 1.21 1.36 3mmvA1 ILE 309 HG23 0.11 0.06 -0.07 -0.04 0.93 0.99 3mmvA1 ILE 309 HD13 0.19 -0.01 -0.05 -0.04 0.88 0.96 3mmvA1 ALA 310 H 0.08 0.09 -0.26 -0.55 8.40 7.76 3mmvA1 ALA 310 HA 0.08 0.09 0.20 -0.75 4.34 3.95 3mmvA1 ALA 310 HB3 0.05 0.02 0.05 -0.04 1.41 1.49 3mmvA1 ASP 311 H 0.04 0.12 -0.02 -0.55 8.40 7.98 3mmvA1 ASP 311 HA 0.02 0.05 0.37 -0.75 4.63 4.32 3mmvA1 ASP 311 HB2 0.01 0.14 0.15 -0.04 2.71 2.97 3mmvA1 ASP 311 HB3 -0.00 -0.00 -0.01 -0.04 2.70 2.64 3mmvA1 ARG 312 H 0.00 0.59 -0.20 -0.55 8.46 8.30 3mmvA1 ARG 312 HA -0.11 0.04 0.36 -0.75 4.34 3.88 3mmvA1 ARG 312 HB2 -0.16 0.08 -0.12 -0.04 1.90 1.66 3mmvA1 ARG 312 HB3 -0.09 0.06 -0.04 -0.04 1.80 1.70 3mmvA1 ARG 312 HG2 -1.05 -0.04 -0.11 -0.04 1.67 0.43 3mmvA1 ARG 312 HG3 -0.93 -0.08 -0.17 -0.04 1.67 0.45 3mmvA1 ARG 312 HD2 -0.24 -0.04 0.16 -0.04 3.22 3.05 3mmvA1 ARG 312 HD3 -0.31 0.41 0.10 -0.04 3.22 3.38 3mmvA1 MET 313 H 0.12 0.74 -0.16 -0.55 8.47 8.63 3mmvA1 MET 313 HA 0.23 -0.09 0.47 -0.75 4.52 4.39 3mmvA1 MET 313 HB2 0.13 0.22 0.18 -0.04 2.15 2.64 3mmvA1 MET 313 HB3 0.13 -0.04 -0.01 -0.04 2.03 2.06 3mmvA1 MET 313 HG2 0.46 -0.08 -0.03 -0.04 2.63 2.94 3mmvA1 MET 313 HG3 0.17 0.01 -0.07 -0.04 2.56 2.63 3mmvA1 MET 313 HE3 0.05 0.02 -0.09 -0.04 2.10 2.04 3mmvA1 GLN 314 H 0.06 0.67 0.04 -0.55 8.47 8.69 3mmvA1 GLN 314 HA 0.04 -0.03 0.53 -0.75 4.36 4.15 3mmvA1 GLN 314 HB2 0.03 -0.07 0.09 -0.04 2.15 2.16 3mmvA1 GLN 314 HB3 0.02 0.05 0.25 -0.04 2.02 2.31 3mmvA1 GLN 314 HG2 0.01 -0.05 -0.03 -0.04 2.40 2.29 3mmvA1 GLN 314 HG3 0.01 0.03 -0.27 -0.04 2.39 2.11 3mmvA1 GLN 314 HE21 0.00 0.03 -0.03 -0.04 6.97 6.94 3mmvA1 GLN 314 HE22 -0.00 0.02 -0.02 -0.04 7.69 7.65 3mmvA1 LYS 315 H 0.01 0.78 -0.06 -0.55 8.42 8.59 3mmvA1 LYS 315 HA -0.01 0.02 0.38 -0.75 4.32 3.96 3mmvA1 LYS 315 HB2 -0.03 -0.01 0.10 -0.04 1.87 1.89 3mmvA1 LYS 315 HB3 -0.05 0.10 0.17 -0.04 1.79 1.97 3mmvA1 LYS 315 HG2 -0.03 -0.02 -0.02 -0.04 1.46 1.35 3mmvA1 LYS 315 HG3 -0.02 -0.03 0.02 -0.04 1.46 1.39 3mmvA1 LYS 315 HD2 -0.05 -0.02 -0.01 -0.04 1.69 1.57 3mmvA1 LYS 315 HD3 -0.06 0.02 0.02 -0.04 1.68 1.62 3mmvA1 LYS 315 HE2 -0.03 0.01 -0.02 -0.04 2.99 2.92 3mmvA1 LYS 315 HE3 -0.03 -0.03 -0.04 -0.04 2.99 2.85 3mmvA1 GLU 316 H 0.03 0.48 -0.09 -0.55 8.60 8.48 3mmvA1 GLU 316 HA 0.01 0.03 0.16 -0.75 4.29 3.74 3mmvA1 GLU 316 HB2 0.15 0.02 0.13 -0.04 2.09 2.35 3mmvA1 GLU 316 HB3 0.16 -0.09 -0.01 -0.04 1.99 2.00 3mmvA1 GLU 316 HG2 -0.11 0.27 0.12 -0.04 2.34 2.58 3mmvA1 GLU 316 HG3 -0.17 -0.10 -0.02 -0.04 2.34 2.01 3mmvA1 ILE 317 H 0.09 0.62 0.01 -0.55 8.25 8.42 3mmvA1 ILE 317 HA 0.07 0.01 0.47 -0.75 4.18 3.97 3mmvA1 ILE 317 HB 0.09 0.12 0.12 -0.04 1.89 2.17 3mmvA1 ILE 317 HG12 0.19 -0.02 0.00 -0.04 1.49 1.61 3mmvA1 ILE 317 HG13 0.16 -0.07 0.07 -0.04 1.21 1.33 3mmvA1 ILE 317 HG23 0.18 0.00 -0.12 -0.04 0.93 0.95 3mmvA1 ILE 317 HD13 0.15 0.01 -0.04 -0.04 0.88 0.95 3mmvA1 THR 318 H 0.00 0.36 -0.27 -0.55 8.28 7.82 3mmvA1 THR 318 HA -0.08 0.03 0.37 -0.75 4.39 3.96 3mmvA1 THR 318 HB -0.02 0.19 0.14 -0.04 4.32 4.59 3mmvA1 THR 318 HG23 -0.04 -0.01 -0.05 -0.04 1.22 1.08 3mmvA1 ALA 319 H -0.02 0.28 -0.36 -0.55 8.40 7.75 3mmvA1 ALA 319 HA -0.04 0.09 0.66 -0.75 4.34 4.29 3mmvA1 ALA 319 HB3 -0.02 -0.01 0.09 -0.04 1.41 1.43 3mmvA1 LEU 320 H -0.09 0.36 -0.27 -0.55 8.37 7.82 3mmvA1 LEU 320 HA -0.26 0.06 0.70 -0.75 4.35 4.10 3mmvA1 LEU 320 HB2 -0.22 0.10 0.17 -0.04 1.64 1.64 3mmvA1 LEU 320 HB3 -1.07 -0.08 0.02 -0.04 1.64 0.47 3mmvA1 LEU 320 HG -0.09 0.07 -0.06 -0.04 1.64 1.52 3mmvA1 LEU 320 HD13 -0.09 -0.05 -0.11 -0.04 0.93 0.64 3mmvA1 LEU 320 HD23 -0.26 -0.01 -0.01 -0.04 0.89 0.58 3mmvA1 ALA 321 H -0.12 0.37 -0.02 -0.55 8.40 8.09 3mmvA1 ALA 321 HA 0.07 0.07 0.62 -0.75 4.34 4.35 3mmvA1 ALA 321 HB3 -0.37 -0.03 -0.07 -0.04 1.41 0.89 3mmvA1 PRO 322 HA 0.01 -0.02 0.41 -0.51 4.44 4.34 3mmvA1 PRO 322 HB2 -0.01 -0.13 0.03 -0.04 2.28 2.12 3mmvA1 PRO 322 HB3 0.03 0.03 0.10 -0.04 2.02 2.14 3mmvA1 PRO 322 HG2 -0.01 0.01 0.05 -0.04 2.03 2.04 3mmvA1 PRO 322 HG3 0.13 0.05 0.07 -0.04 2.03 2.24 3mmvA1 PRO 322 HD2 0.12 0.10 0.22 -0.04 3.68 4.09 3mmvA1 PRO 322 HD3 0.16 0.16 0.16 -0.04 3.65 4.09 3mmvA1 SER 323 H -0.01 0.08 0.16 -0.55 8.46 8.15 3mmvA1 SER 323 HA -0.03 0.23 0.34 -0.75 4.49 4.27 3mmvA1 SER 323 HB2 -0.01 0.02 0.04 -0.04 3.95 3.95 3mmvA1 SER 323 HB3 -0.01 0.04 0.13 -0.04 3.93 4.05 3mmvA1 THR 324 H -0.01 -0.07 -0.36 -0.55 8.28 7.29 3mmvA1 THR 324 HA -0.01 0.11 0.46 -0.75 4.39 4.19 3mmvA1 THR 324 HB 0.00 0.01 0.01 -0.04 4.32 4.30 3mmvA1 THR 324 HG23 0.00 -0.02 -0.02 -0.04 1.22 1.15 3mmvA1 MET 325 H -0.04 0.28 -0.29 -0.55 8.47 7.87 3mmvA1 MET 325 HA -0.02 -0.10 0.05 -0.75 4.52 3.69 3mmvA1 MET 325 HB2 -0.10 -0.13 0.02 -0.04 2.15 1.91 3mmvA1 MET 325 HB3 -0.19 0.16 -0.13 -0.04 2.03 1.82 3mmvA1 MET 325 HG2 -0.62 -0.03 -0.12 -0.04 2.63 1.82 3mmvA1 MET 325 HG3 -0.19 0.13 -0.28 -0.04 2.56 2.17 3mmvA1 MET 325 HE3 0.08 -0.01 -0.01 -0.04 2.10 2.11 3mmvA1 LYS 326 H -0.01 0.06 0.08 -0.55 8.42 8.00 3mmvA1 LYS 326 HA -0.02 0.19 0.97 -0.75 4.32 4.71 3mmvA1 LYS 326 HB2 0.01 0.01 0.03 -0.04 1.87 1.88 3mmvA1 LYS 326 HB3 0.02 -0.07 0.12 -0.04 1.79 1.82 3mmvA1 LYS 326 HG2 0.02 0.18 -0.21 -0.04 1.46 1.41 3mmvA1 LYS 326 HG3 0.01 -0.01 0.04 -0.04 1.46 1.46 3mmvA1 LYS 326 HD2 0.02 -0.05 -0.01 -0.04 1.69 1.61 3mmvA1 LYS 326 HD3 0.03 -0.04 -0.04 -0.04 1.68 1.59 3mmvA1 LYS 326 HE2 0.03 -0.02 -0.03 -0.04 2.99 2.92 3mmvA1 LYS 326 HE3 0.03 0.11 -0.04 -0.04 2.99 3.05 3mmvA1 ILE 327 H -0.01 0.17 0.13 -0.55 8.25 7.98 3mmvA1 ILE 327 HA 0.04 0.20 0.50 -0.75 4.18 4.16 3mmvA1 ILE 327 HB 0.00 -0.02 0.00 -0.04 1.89 1.83 3mmvA1 ILE 327 HG12 -0.07 0.08 -0.12 -0.04 1.49 1.34 3mmvA1 ILE 327 HG13 -0.06 -0.01 -0.08 -0.04 1.21 1.02 3mmvA1 ILE 327 HG23 0.05 -0.01 -0.00 -0.04 0.93 0.93 3mmvA1 ILE 327 HD13 -0.26 0.01 -0.39 -0.04 0.88 0.20 3mmvA1 LYS 328 H 0.07 0.35 0.04 -0.55 8.42 8.33 3mmvA1 LYS 328 HA 0.04 -0.02 0.39 -0.75 4.32 3.97 3mmvA1 LYS 328 HB2 0.04 0.03 -0.22 -0.04 1.87 1.68 3mmvA1 LYS 328 HB3 0.05 0.22 0.14 -0.04 1.79 2.16 3mmvA1 LYS 328 HG2 0.03 0.00 0.01 -0.04 1.46 1.47 3mmvA1 LYS 328 HG3 0.03 -0.03 -0.06 -0.04 1.46 1.36 3mmvA1 LYS 328 HD2 0.03 0.06 0.18 -0.04 1.69 1.91 3mmvA1 LYS 328 HD3 0.03 -0.00 0.05 -0.04 1.68 1.71 3mmvA1 LYS 328 HE2 0.02 -0.03 0.03 -0.04 2.99 2.96 3mmvA1 LYS 328 HE3 0.02 -0.02 0.01 -0.04 2.99 2.96 3mmvA1 ILE 329 H 0.05 0.09 0.08 -0.55 8.25 7.92 3mmvA1 ILE 329 HA 0.06 0.27 0.87 -0.75 4.18 4.62 3mmvA1 ILE 329 HB 0.05 -0.08 0.13 -0.04 1.89 1.95 3mmvA1 ILE 329 HG12 0.06 -0.07 -0.03 -0.04 1.49 1.42 3mmvA1 ILE 329 HG13 0.08 -0.02 -0.11 -0.04 1.21 1.12 3mmvA1 ILE 329 HG23 0.06 0.00 -0.11 -0.04 0.93 0.84 3mmvA1 ILE 329 HD13 0.09 0.03 -0.13 -0.04 0.88 0.82 3mmvA1 ILE 330 H 0.04 0.73 0.33 -0.55 8.25 8.81 3mmvA1 ILE 330 HA 0.04 0.13 0.92 -0.75 4.18 4.51 3mmvA1 ILE 330 HB 0.04 0.02 0.00 -0.04 1.89 1.91 3mmvA1 ILE 330 HG12 0.03 0.01 -0.05 -0.04 1.49 1.44 3mmvA1 ILE 330 HG13 0.03 -0.02 -0.04 -0.04 1.21 1.14 3mmvA1 ILE 330 HG23 0.03 -0.02 -0.16 -0.04 0.93 0.74 3mmvA1 ILE 330 HD13 0.04 -0.02 -0.29 -0.04 0.88 0.56 3mmvA1 ALA 331 H 0.03 0.16 0.04 -0.55 8.40 8.09 3mmvA1 ALA 331 HA 0.03 0.22 0.93 -0.75 4.34 4.76 3mmvA1 ALA 331 HB3 0.04 0.00 -0.01 -0.04 1.41 1.40 3mmvA1 PRO 332 HA 0.03 0.13 0.30 -0.51 4.44 4.38 3mmvA1 PRO 332 HB2 0.04 -0.25 0.10 -0.04 2.28 2.13 3mmvA1 PRO 332 HB3 0.04 0.15 0.11 -0.04 2.02 2.27 3mmvA1 PRO 332 HG2 0.03 0.05 0.04 -0.04 2.03 2.11 3mmvA1 PRO 332 HG3 0.03 0.08 0.03 -0.04 2.03 2.13 3mmvA1 PRO 332 HD2 0.02 0.17 0.11 -0.04 3.68 3.95 3mmvA1 PRO 332 HD3 0.03 0.22 -0.15 -0.04 3.65 3.71 3mmvA1 PRO 333 HA 0.02 0.12 0.32 -0.51 4.44 4.39 3mmvA1 PRO 333 HB2 0.03 0.03 -0.01 -0.04 2.28 2.29 3mmvA1 PRO 333 HB3 0.02 0.03 0.15 -0.04 2.02 2.19 3mmvA1 PRO 333 HG2 0.03 0.01 0.05 -0.04 2.03 2.08 3mmvA1 PRO 333 HG3 0.03 0.06 0.09 -0.04 2.03 2.17 3mmvA1 PRO 333 HD2 0.03 0.08 0.22 -0.04 3.68 3.97 3mmvA1 PRO 333 HD3 0.03 0.17 0.21 -0.04 3.65 4.01 3mmvA1 GLU 334 H 0.04 -0.03 -0.88 -0.55 8.60 7.18 3mmvA1 GLU 334 HA 0.06 0.14 0.53 -0.75 4.29 4.26 3mmvA1 GLU 334 HB2 0.06 0.04 -0.02 -0.04 2.09 2.12 3mmvA1 GLU 334 HB3 0.06 0.03 -0.03 -0.04 1.99 2.01 3mmvA1 GLU 334 HG2 0.13 -0.00 0.01 -0.04 2.34 2.43 3mmvA1 GLU 334 HG3 0.10 0.10 -0.06 -0.04 2.34 2.44 3mmvA1 ARG 335 H 0.03 0.62 -0.10 -0.55 8.46 8.45 3mmvA1 ARG 335 HA 0.03 -0.10 0.19 -0.75 4.34 3.70 3mmvA1 ARG 335 HB2 0.00 -0.09 -0.04 -0.04 1.90 1.74 3mmvA1 ARG 335 HB3 0.02 0.13 0.04 -0.04 1.80 1.95 3mmvA1 ARG 335 HG2 -0.01 0.06 -0.32 -0.04 1.67 1.35 3mmvA1 ARG 335 HG3 -0.03 -0.07 -0.40 -0.04 1.67 1.13 3mmvA1 ARG 335 HD2 0.01 -0.10 -0.30 -0.04 3.22 2.79 3mmvA1 ARG 335 HD3 0.02 -0.03 -0.28 -0.04 3.22 2.88 3mmvA1 LYS 336 H -0.07 0.47 0.04 -0.55 8.42 8.30 3mmvA1 LYS 336 HA -0.17 -0.09 0.15 -0.75 4.32 3.45 3mmvA1 LYS 336 HB2 -0.21 0.09 0.07 -0.04 1.87 1.78 3mmvA1 LYS 336 HB3 -0.42 0.11 0.14 -0.04 1.79 1.58 3mmvA1 LYS 336 HG2 -0.89 -0.04 -0.16 -0.04 1.46 0.32 3mmvA1 LYS 336 HG3 -0.32 -0.18 0.05 -0.04 1.46 0.97 3mmvA1 LYS 336 HD2 -0.22 0.06 0.02 -0.04 1.69 1.51 3mmvA1 LYS 336 HD3 -0.32 0.10 0.00 -0.04 1.68 1.42 3mmvA1 LYS 336 HE2 -0.42 0.01 -0.05 -0.04 2.99 2.49 3mmvA1 LYS 336 HE3 -0.26 -0.13 -0.02 -0.04 2.99 2.53 3mmvA1 TYR 337 H -0.01 0.45 -0.15 -0.55 8.29 8.03 3mmvA1 TYR 337 HA 0.02 0.11 0.86 -0.75 4.56 4.79 3mmvA1 TYR 337 HB2 -0.02 0.10 0.07 -0.04 3.06 3.18 3mmvA1 TYR 337 HB3 -0.06 -0.08 0.15 -0.04 2.98 2.96 3mmvA1 TYR 337 HD2 -0.07 0.01 -0.01 -0.04 7.15 7.05 3mmvA1 TYR 337 HE2 -0.06 0.01 -0.04 -0.04 6.85 6.72 3mmvA1 SER 338 H 0.06 0.46 -0.53 -0.55 8.46 7.91 3mmvA1 SER 338 HA 0.15 0.17 0.32 -0.75 4.49 4.37 3mmvA1 SER 338 HB2 0.06 0.07 -0.06 -0.04 3.95 3.98 3mmvA1 SER 338 HB3 0.06 -0.00 -0.09 -0.04 3.93 3.86 3mmvA1 VAL 339 H 0.08 0.08 -0.15 -0.55 8.24 7.70 3mmvA1 VAL 339 HA 0.03 0.06 0.21 -0.75 4.13 3.68 3mmvA1 VAL 339 HB 0.10 -0.06 -0.00 -0.04 2.12 2.12 3mmvA1 VAL 339 HG13 0.04 0.03 -0.18 -0.04 0.97 0.81 3mmvA1 VAL 339 HG23 0.02 0.01 -0.08 -0.04 0.95 0.86 3mmvA1 TRP 340 H 0.32 0.04 -0.41 -0.55 7.97 7.37 3mmvA1 TRP 340 HA 0.02 0.01 0.10 -0.75 4.62 4.01 3mmvA1 TRP 340 HB2 0.06 -0.05 -0.01 -0.04 3.23 3.19 3mmvA1 TRP 340 HB3 0.06 -0.00 0.04 -0.04 3.23 3.29 3mmvA1 TRP 340 HD1 0.02 0.12 -0.21 -0.04 7.22 7.12 3mmvA1 TRP 340 HE1 0.02 0.09 -0.23 -0.04 10.20 10.04 3mmvA1 TRP 340 HE3 0.03 -0.06 -0.19 -0.04 7.59 7.33 3mmvA1 TRP 340 HZ2 0.09 -0.31 -0.16 -0.04 7.44 7.02 3mmvA1 TRP 340 HZ3 0.03 0.03 -0.63 -0.04 7.13 6.52 3mmvA1 TRP 340 HH2 0.08 0.05 -0.23 -0.04 7.19 7.05 3mmvA1 ILE 341 H 0.90 0.21 -0.12 -0.55 8.25 8.69 3mmvA1 ILE 341 HA 0.40 -0.02 0.23 -0.75 4.18 4.03 3mmvA1 ILE 341 HB 0.25 0.05 0.06 -0.04 1.89 2.21 3mmvA1 ILE 341 HG12 0.28 0.23 -0.02 -0.04 1.49 1.94 3mmvA1 ILE 341 HG13 0.67 -0.20 -0.09 -0.04 1.21 1.54 3mmvA1 ILE 341 HG23 0.14 0.01 -0.14 -0.04 0.93 0.89 3mmvA1 ILE 341 HD13 0.18 0.11 -0.01 -0.04 0.88 1.11 3mmvA1 GLY 342 H 0.09 0.68 -0.45 -0.55 8.43 8.20 3mmvA1 GLY 342 HA2 0.04 -0.03 0.26 -0.51 4.01 3.76 3mmvA1 GLY 342 HA3 0.02 0.08 0.12 -0.51 4.01 3.71 3mmvA1 GLY 343 H -0.14 1.16 0.00 -0.55 8.43 8.91 3mmvA1 GLY 343 HA2 -0.20 0.05 0.59 -0.51 4.01 3.93 3mmvA1 GLY 343 HA3 -0.24 -0.02 0.21 -0.51 4.01 3.45 3mmvA1 SER 344 H -0.43 0.34 -0.29 -0.55 8.46 7.53 3mmvA1 SER 344 HA -0.37 -0.08 0.28 -0.75 4.49 3.55 3mmvA1 SER 344 HB2 -0.71 -0.07 -0.13 -0.04 3.95 3.01 3mmvA1 SER 344 HB3 -0.11 0.17 0.00 -0.04 3.93 3.95 3mmvA1 ILE 345 H -0.09 0.56 -0.12 -0.55 8.25 8.05 3mmvA1 ILE 345 HA -0.05 0.01 0.37 -0.75 4.18 3.76 3mmvA1 ILE 345 HB -0.06 0.24 -0.02 -0.04 1.89 2.01 3mmvA1 ILE 345 HG12 -0.01 -0.02 -0.05 -0.04 1.49 1.37 3mmvA1 ILE 345 HG13 0.00 -0.04 -0.02 -0.04 1.21 1.12 3mmvA1 ILE 345 HG23 -0.09 -0.01 -0.23 -0.04 0.93 0.55 3mmvA1 ILE 345 HD13 0.03 0.01 -0.19 -0.04 0.88 0.68 3mmvA1 LEU 346 H -0.19 0.17 -0.54 -0.55 8.37 7.26 3mmvA1 LEU 346 HA -0.30 0.02 0.15 -0.75 4.35 3.46 3mmvA1 LEU 346 HB2 -0.27 0.12 0.15 -0.04 1.64 1.61 3mmvA1 LEU 346 HB3 -0.51 -0.04 0.16 -0.04 1.64 1.21 3mmvA1 LEU 346 HG -1.12 -0.01 -0.11 -0.04 1.64 0.36 3mmvA1 LEU 346 HD13 -0.42 -0.00 -0.04 -0.04 0.93 0.42 3mmvA1 LEU 346 HD23 -1.14 -0.01 -0.09 -0.04 0.89 -0.40 3mmvA1 ALA 347 H -0.26 0.66 0.09 -0.55 8.40 8.35 3mmvA1 ALA 347 HA 0.19 0.05 0.31 -0.75 4.34 4.13 3mmvA1 ALA 347 HB3 0.14 -0.04 -0.00 -0.04 1.41 1.47 3mmvA1 SER 348 H -0.03 0.45 -0.54 -0.55 8.46 7.79 3mmvA1 SER 348 HA 0.09 0.00 0.36 -0.75 4.49 4.19 3mmvA1 SER 348 HB2 -0.01 0.19 0.03 -0.04 3.95 4.11 3mmvA1 SER 348 HB3 0.03 -0.08 -0.02 -0.04 3.93 3.81 3mmvA1 LEU 349 H -0.01 0.56 -0.30 -0.55 8.37 8.08 3mmvA1 LEU 349 HA 0.01 -0.00 0.36 -0.75 4.35 3.97 3mmvA1 LEU 349 HB2 -0.05 0.15 0.20 -0.04 1.64 1.90 3mmvA1 LEU 349 HB3 -0.02 -0.20 0.03 -0.04 1.64 1.41 3mmvA1 LEU 349 HG -0.11 0.29 -0.04 -0.04 1.64 1.73 3mmvA1 LEU 349 HD13 -0.12 -0.02 -0.06 -0.04 0.93 0.69 3mmvA1 LEU 349 HD23 -0.03 -0.03 -0.06 -0.04 0.89 0.73 3mmvA1 SER 350 H 0.03 0.21 0.26 -0.55 8.46 8.41 3mmvA1 SER 350 HA 0.06 0.12 0.35 -0.75 4.49 4.26 3mmvA1 SER 350 HB2 0.03 0.00 0.11 -0.04 3.95 4.05 3mmvA1 SER 350 HB3 0.03 0.08 0.18 -0.04 3.93 4.17 3mmvA1 THR 351 H 0.03 0.02 -0.70 -0.55 8.28 7.08 3mmvA1 THR 351 HA 0.02 0.13 0.55 -0.75 4.39 4.35 3mmvA1 THR 351 HB 0.01 -0.03 -0.01 -0.04 4.32 4.25 3mmvA1 THR 351 HG23 -0.01 -0.00 -0.10 -0.04 1.22 1.06 3mmvA1 PHE 352 H 0.12 0.97 -0.03 -0.55 8.34 8.84 3mmvA1 PHE 352 HA -0.13 0.14 0.71 -0.75 4.62 4.58 3mmvA1 PHE 352 HB2 -0.20 -0.09 -0.02 -0.04 3.15 2.80 3mmvA1 PHE 352 HB3 -0.18 0.31 0.08 -0.04 3.06 3.23 3mmvA1 PHE 352 HD2 -0.34 0.09 -0.10 -0.04 7.28 6.89 3mmvA1 PHE 352 HE2 -1.13 -0.00 -0.11 -0.04 7.38 6.10 3mmvA1 PHE 352 HZ -2.08 -0.04 -0.14 -0.04 7.32 5.02 3mmvA1 GLN 353 H 0.05 0.21 -0.29 -0.55 8.47 7.90 3mmvA1 GLN 353 HA 0.25 0.07 0.32 -0.75 4.36 4.25 3mmvA1 GLN 353 HB2 0.06 0.14 0.07 -0.04 2.15 2.38 3mmvA1 GLN 353 HB3 0.10 -0.04 0.01 -0.04 2.02 2.05 3mmvA1 GLN 353 HG2 0.08 -0.10 0.03 -0.04 2.40 2.38 3mmvA1 GLN 353 HG3 0.09 -0.02 0.02 -0.04 2.39 2.43 3mmvA1 GLN 353 HE21 0.22 0.59 -0.33 -0.04 6.97 7.41 3mmvA1 GLN 353 HE22 0.12 -0.12 -1.24 -0.04 7.69 6.42 3mmvA1 GLN 354 H -0.04 0.16 -0.57 -0.55 8.47 7.47 3mmvA1 GLN 354 HA 0.06 0.14 0.79 -0.75 4.36 4.60 3mmvA1 GLN 354 HB2 0.02 -0.01 0.10 -0.04 2.15 2.21 3mmvA1 GLN 354 HB3 0.02 -0.02 -0.06 -0.04 2.02 1.93 3mmvA1 GLN 354 HG2 0.01 0.01 0.12 -0.04 2.40 2.50 3mmvA1 GLN 354 HG3 0.01 -0.04 0.03 -0.04 2.39 2.35 3mmvA1 GLN 354 HE21 0.01 0.23 0.04 -0.04 6.97 7.21 3mmvA1 GLN 354 HE22 0.01 -0.07 0.00 -0.04 7.69 7.60 3mmvA1 MET 355 H -0.30 0.14 -0.28 -0.55 8.47 7.49 3mmvA1 MET 355 HA -0.09 0.15 0.74 -0.75 4.52 4.56 3mmvA1 MET 355 HB2 -0.80 0.12 -0.01 -0.04 2.15 1.42 3mmvA1 MET 355 HB3 -0.30 -0.02 0.06 -0.04 2.03 1.73 3mmvA1 MET 355 HG2 -0.01 0.05 0.14 -0.04 2.63 2.78 3mmvA1 MET 355 HG3 -0.06 0.02 -0.18 -0.04 2.56 2.29 3mmvA1 MET 355 HE3 0.23 -0.01 0.04 -0.04 2.10 2.32 3mmvA1 TRP 356 H -0.11 -0.02 0.04 -0.55 7.97 7.32 3mmvA1 TRP 356 HA 0.09 0.09 0.43 -0.75 4.62 4.47 3mmvA1 TRP 356 HB2 -0.06 -0.03 -0.07 -0.04 3.23 3.03 3mmvA1 TRP 356 HB3 0.01 -0.01 0.07 -0.04 3.23 3.26 3mmvA1 TRP 356 HD1 -0.20 0.26 0.08 -0.04 7.22 7.31 3mmvA1 TRP 356 HE1 -0.13 0.04 -0.01 -0.04 10.20 10.06 3mmvA1 TRP 356 HE3 0.07 0.08 -0.32 -0.04 7.59 7.37 3mmvA1 TRP 356 HZ2 0.06 0.05 -0.06 -0.04 7.44 7.45 3mmvA1 TRP 356 HZ3 0.04 0.13 -0.79 -0.04 7.13 6.47 3mmvA1 TRP 356 HH2 0.02 -0.09 -0.26 -0.04 7.19 6.82 3mmvA1 ILE 357 H 0.35 0.48 0.31 -0.55 8.25 8.84 3mmvA1 ILE 357 HA 0.15 0.15 0.69 -0.75 4.18 4.41 3mmvA1 ILE 357 HB 0.35 -0.04 -0.11 -0.04 1.89 2.06 3mmvA1 ILE 357 HG12 -0.01 0.05 -0.01 -0.04 1.49 1.48 3mmvA1 ILE 357 HG13 0.20 0.38 0.28 -0.04 1.21 2.03 3mmvA1 ILE 357 HG23 0.07 0.00 -0.09 -0.04 0.93 0.87 3mmvA1 ILE 357 HD13 0.06 -0.05 -0.14 -0.04 0.88 0.71 3mmvA1 SER 358 H 0.11 0.12 0.04 -0.55 8.46 8.18 3mmvA1 SER 358 HA 0.19 0.34 0.99 -0.75 4.49 5.26 3mmvA1 SER 358 HB2 -0.01 -0.06 0.13 -0.04 3.95 3.98 3mmvA1 SER 358 HB3 0.03 0.13 0.07 -0.04 3.93 4.12 3mmvA1 LYS 359 H 0.01 0.76 0.19 -0.55 8.42 8.82 3mmvA1 LYS 359 HA -1.02 0.06 0.27 -0.75 4.32 2.88 3mmvA1 LYS 359 HB2 0.01 0.23 0.23 -0.04 1.87 2.31 3mmvA1 LYS 359 HB3 -0.07 -0.09 0.19 -0.04 1.79 1.78 3mmvA1 LYS 359 HG2 -0.04 0.06 -0.00 -0.04 1.46 1.44 3mmvA1 LYS 359 HG3 -0.10 -0.11 -0.16 -0.04 1.46 1.05 3mmvA1 LYS 359 HD2 -0.40 -0.17 0.06 -0.04 1.69 1.13 3mmvA1 LYS 359 HD3 0.08 0.27 -0.02 -0.04 1.68 1.96 3mmvA1 LYS 359 HE2 0.03 0.28 0.05 -0.04 2.99 3.31 3mmvA1 LYS 359 HE3 0.00 0.00 0.01 -0.04 2.99 2.96 3mmvA1 GLN 360 H -0.09 0.14 -0.14 -0.55 8.47 7.83 3mmvA1 GLN 360 HA -0.08 0.09 0.41 -0.75 4.36 4.03 3mmvA1 GLN 360 HB2 -0.05 0.05 0.06 -0.04 2.15 2.18 3mmvA1 GLN 360 HB3 -0.05 -0.01 0.06 -0.04 2.02 1.99 3mmvA1 GLN 360 HG2 -0.04 0.00 -0.27 -0.04 2.40 2.05 3mmvA1 GLN 360 HG3 -0.03 0.02 -0.02 -0.04 2.39 2.31 3mmvA1 GLN 360 HE21 -0.01 0.02 -0.08 -0.04 6.97 6.86 3mmvA1 GLN 360 HE22 -0.02 -0.00 -0.23 -0.04 7.69 7.39 3mmvA1 GLU 361 H -0.07 0.10 -0.36 -0.55 8.60 7.73 3mmvA1 GLU 361 HA -0.03 0.08 0.47 -0.75 4.29 4.06 3mmvA1 GLU 361 HB2 0.02 -0.01 0.15 -0.04 2.09 2.20 3mmvA1 GLU 361 HB3 0.02 0.04 -0.04 -0.04 1.99 1.96 3mmvA1 GLU 361 HG2 0.01 0.04 0.01 -0.04 2.34 2.36 3mmvA1 GLU 361 HG3 0.00 -0.05 -0.00 -0.04 2.34 2.25 3mmvA1 TYR 362 H -0.14 0.56 -0.17 -0.55 8.29 7.99 3mmvA1 TYR 362 HA -0.10 0.08 0.41 -0.75 4.56 4.18 3mmvA1 TYR 362 HB2 -0.59 -0.01 -0.07 -0.04 3.06 2.35 3mmvA1 TYR 362 HB3 -0.70 0.24 0.10 -0.04 2.98 2.57 3mmvA1 TYR 362 HD2 -0.07 0.08 -0.20 -0.04 7.15 6.91 3mmvA1 TYR 362 HE2 0.03 -0.03 -0.20 -0.04 6.85 6.61 3mmvA1 ASP 363 H -0.08 0.51 -0.08 -0.55 8.40 8.21 3mmvA1 ASP 363 HA -0.18 -0.01 0.32 -0.75 4.63 4.00 3mmvA1 ASP 363 HB2 -0.07 0.13 0.13 -0.04 2.71 2.85 3mmvA1 ASP 363 HB3 -0.07 -0.03 -0.01 -0.04 2.70 2.56 3mmvA1 GLU 364 H -0.09 0.24 -0.62 -0.55 8.60 7.59 3mmvA1 GLU 364 HA -0.07 0.03 0.42 -0.75 4.29 3.92 3mmvA1 GLU 364 HB2 -0.05 0.17 0.09 -0.04 2.09 2.25 3mmvA1 GLU 364 HB3 -0.04 -0.07 0.03 -0.04 1.99 1.87 3mmvA1 GLU 364 HG2 -0.04 -0.06 0.02 -0.04 2.34 2.22 3mmvA1 GLU 364 HG3 -0.05 0.07 0.03 -0.04 2.34 2.35 3mmvA1 SER 365 H -0.16 0.46 -0.12 -0.55 8.46 8.09 3mmvA1 SER 365 HA -0.08 0.15 0.94 -0.75 4.49 4.75 3mmvA1 SER 365 HB2 -0.05 0.12 0.03 -0.04 3.95 4.01 3mmvA1 SER 365 HB3 -0.04 -0.13 0.01 -0.04 3.93 3.74 3mmvA1 GLY 366 H -0.37 0.71 0.14 -0.55 8.43 8.36 3mmvA1 GLY 366 HA2 -0.71 0.04 0.27 -0.51 4.01 3.10 3mmvA1 GLY 366 HA3 -0.22 0.04 0.48 -0.51 4.01 3.80 3mmvA1 PRO 367 HA 0.29 0.11 0.39 -0.51 4.44 4.71 3mmvA1 PRO 367 HB2 0.06 -0.01 0.03 -0.04 2.28 2.32 3mmvA1 PRO 367 HB3 0.15 0.08 0.09 -0.04 2.02 2.30 3mmvA1 PRO 367 HG2 0.07 0.04 0.03 -0.04 2.03 2.13 3mmvA1 PRO 367 HG3 0.27 0.05 0.03 -0.04 2.03 2.34 3mmvA1 PRO 367 HD2 -0.02 0.09 0.19 -0.04 3.68 3.90 3mmvA1 PRO 367 HD3 -0.12 0.15 0.20 -0.04 3.65 3.83 3mmvA1 SER 368 H 0.02 0.21 -0.06 -0.55 8.46 8.09 3mmvA1 SER 368 HA 0.06 0.00 0.25 -0.75 4.49 4.05 3mmvA1 SER 368 HB2 0.13 0.02 0.12 -0.04 3.95 4.18 3mmvA1 SER 368 HB3 0.12 -0.03 0.10 -0.04 3.93 4.08 3mmvA1 ILE 369 H 0.00 0.28 -1.01 -0.55 8.25 6.97 3mmvA1 ILE 369 HA 0.01 0.07 0.73 -0.75 4.18 4.24 3mmvA1 ILE 369 HB 0.00 0.11 -0.06 -0.04 1.89 1.90 3mmvA1 ILE 369 HG12 -0.00 -0.07 -0.02 -0.04 1.49 1.36 3mmvA1 ILE 369 HG13 0.01 -0.02 0.06 -0.04 1.21 1.21 3mmvA1 ILE 369 HG23 0.08 0.02 -0.17 -0.04 0.93 0.81 3mmvA1 ILE 369 HD13 0.01 0.01 -0.08 -0.04 0.88 0.78 3mmvA1 VAL 370 H -0.11 0.81 0.15 -0.55 8.24 8.54 3mmvA1 VAL 370 HA -0.16 0.08 0.31 -0.75 4.13 3.61 3mmvA1 VAL 370 HB -0.10 0.10 0.14 -0.04 2.12 2.22 3mmvA1 VAL 370 HG13 -0.42 -0.01 -0.32 -0.04 0.97 0.17 3mmvA1 VAL 370 HG23 -0.15 0.01 0.01 -0.04 0.95 0.78 3mmvA1 HIS 371 H -0.14 0.11 -1.07 -0.55 8.41 6.76 3mmvA1 HIS 371 HA -0.04 0.18 0.73 -0.75 4.63 4.75 3mmvA1 HIS 371 HB2 0.01 0.05 0.10 -0.04 3.26 3.39 3mmvA1 HIS 371 HB3 0.03 0.00 -0.02 -0.04 3.20 3.17 3mmvA1 HIS 371 HD2 0.01 0.23 0.06 -0.04 6.97 7.24 3mmvA1 HIS 371 HE1 0.03 0.08 0.04 -0.04 7.75 7.86 3mmvA1 ARG 372 H 0.08 0.18 0.11 -0.55 8.46 8.28 3mmvA1 ARG 372 HA 0.13 0.04 0.40 -0.75 4.34 4.15 3mmvA1 ARG 372 HB2 0.08 0.02 0.11 -0.04 1.90 2.07 3mmvA1 ARG 372 HB3 0.08 -0.02 0.17 -0.04 1.80 1.98 3mmvA1 ARG 372 HG2 0.02 -0.02 0.20 -0.04 1.67 1.83 3mmvA1 ARG 372 HG3 -0.02 0.10 -0.03 -0.04 1.67 1.68 3mmvA1 ARG 372 HD2 0.03 0.03 -0.04 -0.04 3.22 3.20 3mmvA1 ARG 372 HD3 0.05 -0.03 0.02 -0.04 3.22 3.22 3mmvA1 LYS 373 H -0.16 0.22 -0.46 -0.55 8.42 7.47 3mmvA1 LYS 373 HA -0.44 0.20 0.78 -0.75 4.32 4.12 3mmvA1 LYS 373 HB2 -0.14 -0.01 -0.05 -0.04 1.87 1.63 3mmvA1 LYS 373 HB3 -0.13 0.15 0.08 -0.04 1.79 1.84 3mmvA1 LYS 373 HG2 -0.04 -0.05 -0.08 -0.04 1.46 1.26 3mmvA1 LYS 373 HG3 -0.02 0.02 -0.04 -0.04 1.46 1.38 3mmvA1 LYS 373 HD2 -0.01 -0.01 -0.32 -0.04 1.69 1.31 3mmvA1 LYS 373 HD3 0.02 -0.04 -0.06 -0.04 1.68 1.55 3mmvA1 LYS 373 HE2 -0.08 0.04 0.08 -0.04 2.99 2.99 3mmvA1 LYS 373 HE3 0.07 -0.05 0.01 -0.04 2.99 2.99 3mmvA1 CYS 374 H -0.37 0.34 -0.32 -0.55 8.50 7.61 3mmvA1 CYS 374 HA -0.41 0.22 0.93 -0.75 4.58 4.57 3mmvA1 CYS 374 HB2 -0.23 0.28 0.17 -0.04 2.97 3.15 3mmvA1 CYS 374 HB3 -0.30 0.04 0.27 -0.04 2.97 2.95 3mmvA1 PHE 375 H -0.49 0.20 -0.10 -0.55 8.34 7.39 3mmvA1 PHE 375 HA 0.09 0.00 0.22 -0.75 4.62 4.18 3mmvA1 PHE 375 HB2 0.24 -0.01 0.06 -0.04 3.15 3.40 3mmvA1 PHE 375 HB3 0.12 0.00 0.07 -0.04 3.06 3.22 3mmvA1 PHE 375 HD2 0.08 -0.03 -0.04 -0.04 7.28 7.26 3mmvA1 PHE 375 HE2 0.09 0.00 0.03 -0.04 7.38 7.45 3mmvA1 PHE 375 HZ 0.09 -0.01 0.02 -0.04 7.32 7.38