============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 32 rings ring int. center anis. iso. TYR 4 0.840 33.031 21.960 33.131 -99.200 -91.000 TRP 23 1.040 45.156 25.717 42.870 -99.200 -91.000 TRP6 23 1.020 43.137 26.850 42.366 -99.200 -91.000 TYR 26 0.840 42.351 20.769 49.908 -99.200 -91.000 TYR 30 0.840 36.685 27.761 51.432 -99.200 -91.000 TYR 48 0.840 44.114 20.263 30.283 -99.200 -91.000 PHE 54 1.000 43.410 24.060 27.463 -99.200 -91.000 TYR 66 0.840 31.637 31.589 36.868 -99.200 -91.000 PHE 71 1.000 47.381 23.798 31.959 -99.200 -91.000 HIS 73 0.900 54.354 25.055 39.366 -99.200 -91.000 TYR 97 0.840 56.557 23.649 12.088 -99.200 -91.000 TYR 100 0.840 56.506 13.919 23.189 -99.200 -91.000 PHE 110 1.000 51.554 29.747 29.611 -99.200 -91.000 TYR 113 0.840 49.971 25.035 22.735 -99.200 -91.000 PHE 121 1.000 37.479 26.108 27.301 -99.200 -91.000 TRP 139 1.040 59.185 31.478 53.272 -99.200 -91.000 TRP6 139 1.020 60.442 33.030 54.539 -99.200 -91.000 PHE 144 1.000 58.764 35.647 49.983 -99.200 -91.000 PHE 151 1.000 56.267 29.402 31.113 -99.200 -91.000 TYR 154 0.840 55.649 34.416 28.209 -99.200 -91.000 TYR 166 0.840 46.636 37.646 35.457 -99.200 -91.000 HIS 169 0.900 46.301 30.412 42.914 -99.200 -91.000 TRP 170 1.040 54.320 34.718 41.541 -99.200 -91.000 TRP6 170 1.020 55.792 32.891 41.225 -99.200 -91.000 TYR 172 0.840 45.792 38.672 45.630 -99.200 -91.000 TYR 177 0.840 53.275 29.542 49.769 -99.200 -91.000 TYR 188 0.840 51.658 25.551 54.406 -99.200 -91.000 PHE 189 1.000 55.929 24.145 48.798 -99.200 -91.000 HIS 193 0.900 61.854 23.108 43.464 -99.200 -91.000 HIS 195 0.900 54.648 17.851 42.832 -99.200 -91.000 PHE 208 1.000 41.276 31.206 41.649 -99.200 -91.000 PHE 228 1.000 38.363 32.771 51.549 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1deoA1 THR 1 HA 0.05 -0.03 0.15 -0.75 4.39 3.81 1deoA1 THR 1 HB 0.08 -0.07 -0.00 -0.04 4.32 4.29 1deoA1 THR 1 HG23 0.23 0.04 -0.09 -0.04 1.22 1.36 1deoA1 THR 2 H 0.05 0.16 0.16 -0.55 8.28 8.11 1deoA1 THR 2 HA -0.09 0.29 1.01 -0.75 4.39 4.85 1deoA1 THR 2 HB -0.08 -0.04 0.03 -0.04 4.32 4.18 1deoA1 THR 2 HG23 -0.56 -0.01 -0.16 -0.04 1.22 0.45 1deoA1 VAL 3 H -0.18 0.77 0.29 -0.55 8.24 8.57 1deoA1 VAL 3 HA 0.08 0.17 0.98 -0.75 4.13 4.61 1deoA1 VAL 3 HB -0.08 -0.02 0.08 -0.04 2.12 2.06 1deoA1 VAL 3 HG13 -0.01 -0.03 -0.24 -0.04 0.97 0.65 1deoA1 VAL 3 HG23 -0.02 0.01 -0.22 -0.04 0.95 0.69 1deoA1 TYR 4 H 0.14 0.85 0.31 -0.55 8.29 9.04 1deoA1 TYR 4 HA -0.04 0.21 1.03 -0.75 4.56 5.01 1deoA1 TYR 4 HB2 -0.11 0.02 0.20 -0.04 3.06 3.14 1deoA1 TYR 4 HB3 -0.06 -0.03 0.03 -0.04 2.98 2.88 1deoA1 TYR 4 HD2 -0.04 0.07 -0.01 -0.04 7.15 7.13 1deoA1 TYR 4 HE2 -0.02 -0.00 -0.08 -0.04 6.85 6.71 1deoA1 LEU 5 H 0.01 0.60 0.39 -0.55 8.37 8.83 1deoA1 LEU 5 HA -0.08 0.26 1.03 -0.75 4.35 4.81 1deoA1 LEU 5 HB2 -0.18 -0.21 0.17 -0.04 1.64 1.38 1deoA1 LEU 5 HB3 -0.33 -0.05 -0.04 -0.04 1.64 1.18 1deoA1 LEU 5 HG -0.17 0.13 -0.23 -0.04 1.64 1.33 1deoA1 LEU 5 HD13 -0.39 -0.02 -0.06 -0.04 0.93 0.42 1deoA1 LEU 5 HD23 -0.23 0.03 -0.20 -0.04 0.89 0.44 1deoA1 ALA 6 H -0.09 0.75 0.31 -0.55 8.40 8.83 1deoA1 ALA 6 HA -0.09 0.19 0.65 -0.75 4.34 4.34 1deoA1 ALA 6 HB3 -0.00 0.01 -0.05 -0.04 1.41 1.33 1deoA1 GLY 7 H -0.34 0.34 0.15 -0.55 8.43 8.02 1deoA1 GLY 7 HA2 -1.52 0.19 0.44 -0.51 4.01 2.62 1deoA1 GLY 7 HA3 -0.48 0.02 0.41 -0.51 4.01 3.45 1deoA1 ASP 8 H -0.20 0.12 0.16 -0.55 8.40 7.93 1deoA1 ASP 8 HA 0.07 0.58 0.82 -0.75 4.63 5.34 1deoA1 ASP 8 HB2 0.12 -0.20 0.28 -0.04 2.71 2.86 1deoA1 ASP 8 HB3 0.19 0.29 0.10 -0.04 2.70 3.24 1deoA1 SER 9 H 0.08 0.11 0.13 -0.55 8.46 8.24 1deoA1 SER 9 HA 0.04 0.22 0.23 -0.75 4.49 4.23 1deoA1 SER 9 HB2 0.10 0.14 -0.41 -0.04 3.95 3.74 1deoA1 SER 9 HB3 0.09 -0.05 0.08 -0.04 3.93 4.01 1deoA1 THR 10 H 0.04 -0.02 -0.39 -0.55 8.28 7.36 1deoA1 THR 10 HA 0.11 0.25 0.67 -0.75 4.39 4.67 1deoA1 THR 10 HB 0.18 0.11 0.12 -0.04 4.32 4.68 1deoA1 THR 10 HG23 -0.33 0.03 -0.04 -0.04 1.22 0.83 1deoA1 MET 11 H -0.04 0.25 -0.39 -0.55 8.47 7.74 1deoA1 MET 11 HA -0.49 -0.03 0.81 -0.75 4.52 4.05 1deoA1 MET 11 HB2 -0.35 -0.00 -0.11 -0.04 2.15 1.65 1deoA1 MET 11 HB3 -0.30 0.03 -0.07 -0.04 2.03 1.66 1deoA1 MET 11 HG2 -0.61 -0.01 -0.22 -0.04 2.63 1.75 1deoA1 MET 11 HG3 -1.58 0.02 -0.07 -0.04 2.56 0.90 1deoA1 MET 11 HE3 -0.30 0.03 -0.12 -0.04 2.10 1.67 1deoA1 ALA 12 H -0.08 0.24 -0.03 -0.55 8.40 7.98 1deoA1 ALA 12 HA -0.13 0.07 0.23 -0.75 4.34 3.76 1deoA1 ALA 12 HB3 -0.03 0.02 -0.34 -0.04 1.41 1.02 1deoA1 LYS 13 H -0.07 0.22 0.11 -0.55 8.42 8.12 1deoA1 LYS 13 HA -0.06 -0.01 0.51 -0.75 4.32 4.01 1deoA1 LYS 13 HB2 -0.08 0.04 0.16 -0.04 1.87 1.95 1deoA1 LYS 13 HB3 -0.05 0.06 0.17 -0.04 1.79 1.92 1deoA1 LYS 13 HG2 -0.04 0.02 -0.18 -0.04 1.46 1.22 1deoA1 LYS 13 HG3 -0.06 -0.01 0.07 -0.04 1.46 1.42 1deoA1 LYS 13 HD2 -0.04 0.02 0.00 -0.04 1.69 1.63 1deoA1 LYS 13 HD3 -0.06 0.03 0.04 -0.04 1.68 1.65 1deoA1 LYS 13 HE2 -0.04 -0.00 0.04 -0.04 2.99 2.95 1deoA1 LYS 13 HE3 -0.03 -0.02 -0.04 -0.04 2.99 2.86 1deoA1 ASN 14 H -0.02 0.10 0.26 -0.55 8.53 8.33 1deoA1 ASN 14 HD21 -0.02 0.06 -0.11 -0.04 7.03 6.92 1deoA1 ASN 14 HD22 -0.02 0.01 -0.06 -0.04 7.74 7.63 1deoA1 ASN 14 HA -0.00 0.12 0.39 -0.75 4.76 4.51 1deoA1 ASN 14 HB2 -0.02 0.28 0.07 -0.04 2.88 3.17 1deoA1 ASN 14 HB3 -0.02 -0.09 0.16 -0.04 2.79 2.80 1deoA1 GLY 15 H 0.00 0.24 -0.34 -0.55 8.43 7.79 1deoA1 GLY 15 HA2 0.04 0.27 0.09 -0.51 4.01 3.90 1deoA1 GLY 15 HA3 0.04 -0.04 -0.14 -0.51 4.01 3.36 1deoA1 GLY 16 H -0.08 0.15 -0.01 -0.55 8.43 7.94 1deoA1 GLY 16 HA2 -0.25 0.10 0.77 -0.51 4.01 4.12 1deoA1 GLY 16 HA3 -1.04 -0.08 0.33 -0.51 4.01 2.71 1deoA1 GLY 17 H -0.08 0.60 -0.27 -0.55 8.43 8.14 1deoA1 GLY 17 HA2 -0.04 0.07 0.31 -0.51 4.01 3.84 1deoA1 GLY 17 HA3 -0.06 0.09 0.56 -0.51 4.01 4.09 1deoA1 SER 18 H -0.02 0.14 0.14 -0.55 8.46 8.17 1deoA1 SER 18 HA -0.00 0.03 0.36 -0.75 4.49 4.12 1deoA1 SER 18 HB2 -0.01 -0.01 -0.09 -0.04 3.95 3.81 1deoA1 SER 18 HB3 0.00 0.09 -0.10 -0.04 3.93 3.88 1deoA1 GLY 19 H -0.00 0.03 -0.18 -0.55 8.43 7.73 1deoA1 GLY 19 HA2 0.01 -0.02 0.28 -0.51 4.01 3.78 1deoA1 GLY 19 HA3 0.01 0.10 0.41 -0.51 4.01 4.02 1deoA1 THR 20 H 0.00 0.31 -0.43 -0.55 8.28 7.61 1deoA1 THR 20 HA 0.02 0.14 0.73 -0.75 4.39 4.53 1deoA1 THR 20 HB 0.07 0.11 -0.10 -0.04 4.32 4.36 1deoA1 THR 20 HG23 0.07 0.02 -0.25 -0.04 1.22 1.02 1deoA1 ASN 21 H 0.05 0.81 0.21 -0.55 8.53 9.06 1deoA1 ASN 21 HD21 0.22 0.03 -0.05 -0.04 7.03 7.19 1deoA1 ASN 21 HD22 -0.05 0.00 0.03 -0.04 7.74 7.68 1deoA1 ASN 21 HA 0.05 -0.05 0.58 -0.75 4.76 4.58 1deoA1 ASN 21 HB2 0.11 0.05 -0.39 -0.04 2.88 2.61 1deoA1 ASN 21 HB3 0.24 0.03 -0.17 -0.04 2.79 2.85 1deoA1 GLY 22 H 0.06 0.09 0.12 -0.55 8.43 8.15 1deoA1 GLY 22 HA2 0.11 0.26 0.58 -0.51 4.01 4.45 1deoA1 GLY 22 HA3 -0.00 -0.00 -0.40 -0.51 4.01 3.10 1deoA1 TRP 23 H 0.26 0.63 0.36 -0.55 7.97 8.66 1deoA1 TRP 23 HE1 0.08 -0.09 -0.14 -0.04 10.20 10.01 1deoA1 TRP 23 HA 0.20 0.13 0.28 -0.75 4.62 4.48 1deoA1 TRP 23 HB2 0.07 0.04 0.04 -0.04 3.23 3.33 1deoA1 TRP 23 HB3 0.05 0.04 0.15 -0.04 3.23 3.42 1deoA1 TRP 23 HD1 0.05 0.16 -0.07 -0.04 7.22 7.32 1deoA1 TRP 23 HE3 -0.07 -0.02 -0.25 -0.04 7.59 7.21 1deoA1 TRP 23 HZ2 -0.30 -0.02 -0.14 -0.04 7.44 6.94 1deoA1 TRP 23 HZ3 -0.53 0.05 -0.11 -0.04 7.13 6.50 1deoA1 TRP 23 HH2 -1.58 0.03 -0.12 -0.04 7.19 5.48 1deoA1 GLY 24 H -0.48 0.22 -0.20 -0.55 8.43 7.42 1deoA1 GLY 24 HA2 -0.63 0.05 0.34 -0.51 4.01 3.27 1deoA1 GLY 24 HA3 -0.55 0.07 0.26 -0.51 4.01 3.28 1deoA1 GLU 25 H -0.07 0.38 -0.47 -0.55 8.60 7.90 1deoA1 GLU 25 HA -0.22 0.09 0.42 -0.75 4.29 3.83 1deoA1 GLU 25 HB2 -0.25 0.22 0.04 -0.04 2.09 2.06 1deoA1 GLU 25 HB3 -0.47 0.01 0.09 -0.04 1.99 1.58 1deoA1 GLU 25 HG2 -0.12 0.00 -0.13 -0.04 2.34 2.05 1deoA1 GLU 25 HG3 -0.11 -0.15 0.08 -0.04 2.34 2.13 1deoA1 TYR 26 H 0.12 0.40 -0.51 -0.55 8.29 7.75 1deoA1 TYR 26 HA 0.02 0.18 0.80 -0.75 4.56 4.80 1deoA1 TYR 26 HB2 0.17 0.12 0.02 -0.04 3.06 3.32 1deoA1 TYR 26 HB3 0.15 -0.00 0.13 -0.04 2.98 3.21 1deoA1 TYR 26 HD2 0.06 0.03 -0.11 -0.04 7.15 7.09 1deoA1 TYR 26 HE2 0.01 -0.01 -0.13 -0.04 6.85 6.67 1deoA1 LEU 27 H 0.04 0.26 -0.19 -0.55 8.37 7.94 1deoA1 LEU 27 HA 0.29 0.16 0.49 -0.75 4.35 4.54 1deoA1 LEU 27 HB2 0.00 0.12 0.12 -0.04 1.64 1.85 1deoA1 LEU 27 HB3 0.04 0.06 -0.17 -0.04 1.64 1.52 1deoA1 LEU 27 HG 0.35 -0.02 -0.07 -0.04 1.64 1.86 1deoA1 LEU 27 HD13 -0.03 -0.00 -0.11 -0.04 0.93 0.74 1deoA1 LEU 27 HD23 0.26 0.01 -0.08 -0.04 0.89 1.04 1deoA1 ALA 28 H -0.04 0.12 -0.06 -0.55 8.40 7.88 1deoA1 ALA 28 HA -0.02 0.13 0.37 -0.75 4.34 4.06 1deoA1 ALA 28 HB3 -0.08 0.02 0.10 -0.04 1.41 1.41 1deoA1 SER 29 H -0.13 0.05 -0.44 -0.55 8.46 7.40 1deoA1 SER 29 HA -0.15 0.07 0.31 -0.75 4.49 3.97 1deoA1 SER 29 HB2 -0.85 0.06 -0.09 -0.04 3.95 3.04 1deoA1 SER 29 HB3 -0.38 0.00 0.02 -0.04 3.93 3.53 1deoA1 TYR 30 H -0.03 0.34 -0.43 -0.55 8.29 7.62 1deoA1 TYR 30 HA 0.08 0.17 0.89 -0.75 4.56 4.94 1deoA1 TYR 30 HB2 0.12 0.08 0.05 -0.04 3.06 3.26 1deoA1 TYR 30 HB3 0.21 -0.08 0.17 -0.04 2.98 3.23 1deoA1 TYR 30 HD2 0.14 0.04 -0.01 -0.04 7.15 7.27 1deoA1 TYR 30 HE2 0.14 -0.00 -0.03 -0.04 6.85 6.92 1deoA1 LEU 31 H 0.06 0.41 -0.11 -0.55 8.37 8.19 1deoA1 LEU 31 HA 0.06 0.31 1.09 -0.75 4.35 5.06 1deoA1 LEU 31 HB2 0.01 0.07 0.01 -0.04 1.64 1.69 1deoA1 LEU 31 HB3 -0.00 -0.06 0.01 -0.04 1.64 1.54 1deoA1 LEU 31 HG 0.09 0.10 -0.24 -0.04 1.64 1.56 1deoA1 LEU 31 HD13 -0.01 -0.03 -0.18 -0.04 0.93 0.66 1deoA1 LEU 31 HD23 0.05 0.03 -0.22 -0.04 0.89 0.71 1deoA1 SER 32 H 0.02 0.70 0.26 -0.55 8.46 8.89 1deoA1 SER 32 HA 0.01 0.13 0.60 -0.75 4.49 4.47 1deoA1 SER 32 HB2 0.01 -0.04 0.16 -0.04 3.95 4.04 1deoA1 SER 32 HB3 0.02 -0.01 -0.00 -0.04 3.93 3.89 1deoA1 ALA 33 H -0.00 0.00 -0.50 -0.55 8.40 7.35 1deoA1 ALA 33 HA 0.00 0.26 0.85 -0.75 4.34 4.70 1deoA1 ALA 33 HB3 0.01 0.01 -0.17 -0.04 1.41 1.23 1deoA1 THR 34 H -0.03 0.52 0.26 -0.55 8.28 8.48 1deoA1 THR 34 HA -0.06 0.06 0.59 -0.75 4.39 4.23 1deoA1 THR 34 HB -0.09 -0.01 0.20 -0.04 4.32 4.38 1deoA1 THR 34 HG23 -0.09 -0.02 -0.13 -0.04 1.22 0.94 1deoA1 VAL 35 H -0.09 0.17 0.21 -0.55 8.24 7.99 1deoA1 VAL 35 HA -0.15 0.24 1.01 -0.75 4.13 4.47 1deoA1 VAL 35 HB -0.09 -0.05 0.16 -0.04 2.12 2.09 1deoA1 VAL 35 HG13 -0.13 -0.02 -0.18 -0.04 0.97 0.60 1deoA1 VAL 35 HG23 -0.06 0.04 -0.17 -0.04 0.95 0.71 1deoA1 VAL 36 H -0.24 0.83 0.29 -0.55 8.24 8.57 1deoA1 VAL 36 HA -0.11 0.15 0.90 -0.75 4.13 4.31 1deoA1 VAL 36 HB -0.43 -0.01 0.16 -0.04 2.12 1.81 1deoA1 VAL 36 HG13 0.08 -0.01 -0.13 -0.04 0.97 0.87 1deoA1 VAL 36 HG23 -0.23 0.02 -0.18 -0.04 0.95 0.52 1deoA1 ASN 37 H -0.09 0.25 0.04 -0.55 8.53 8.18 1deoA1 ASN 37 HD21 -0.17 0.05 -0.18 -0.04 7.03 6.69 1deoA1 ASN 37 HD22 -0.22 0.26 -0.04 -0.04 7.74 7.70 1deoA1 ASN 37 HA -0.12 0.04 0.78 -0.75 4.76 4.71 1deoA1 ASN 37 HB2 -0.15 0.09 0.00 -0.04 2.88 2.78 1deoA1 ASN 37 HB3 -0.10 0.04 0.20 -0.04 2.79 2.89 1deoA1 ASP 38 H -0.01 0.39 0.29 -0.55 8.40 8.53 1deoA1 ASP 38 HA 0.04 0.20 0.81 -0.75 4.63 4.92 1deoA1 ASP 38 HB2 0.15 0.17 0.15 -0.04 2.71 3.14 1deoA1 ASP 38 HB3 0.16 -0.06 0.19 -0.04 2.70 2.95 1deoA1 ALA 39 H -0.07 -0.02 -0.37 -0.55 8.40 7.39 1deoA1 ALA 39 HA -0.01 -0.04 0.61 -0.75 4.34 4.16 1deoA1 ALA 39 HB3 -0.17 -0.02 -0.35 -0.04 1.41 0.82 1deoA1 VAL 40 H 0.11 0.53 0.27 -0.55 8.24 8.59 1deoA1 VAL 40 HA 0.04 0.17 0.78 -0.75 4.13 4.37 1deoA1 VAL 40 HB 0.14 -0.08 0.02 -0.04 2.12 2.16 1deoA1 VAL 40 HG13 0.03 0.06 -0.06 -0.04 0.97 0.96 1deoA1 VAL 40 HG23 0.08 0.06 -0.24 -0.04 0.95 0.82 1deoA1 ALA 41 H 0.03 0.27 0.04 -0.55 8.40 8.19 1deoA1 ALA 41 HA 0.06 -0.30 0.33 -0.75 4.34 3.68 1deoA1 ALA 41 HB3 0.01 0.10 0.08 -0.04 1.41 1.56 1deoA1 GLY 42 H 0.10 -0.12 0.25 -0.55 8.43 8.11 1deoA1 GLY 42 HA2 0.09 -0.02 0.35 -0.51 4.01 3.92 1deoA1 GLY 42 HA3 0.06 0.20 0.38 -0.51 4.01 4.14 1deoA1 ARG 43 H 0.13 0.22 -0.19 -0.55 8.46 8.07 1deoA1 ARG 43 HA 0.06 0.19 0.75 -0.75 4.34 4.58 1deoA1 ARG 43 HB2 0.28 0.15 0.09 -0.04 1.90 2.38 1deoA1 ARG 43 HB3 0.23 -0.02 -0.06 -0.04 1.80 1.91 1deoA1 ARG 43 HG2 0.22 0.04 -0.06 -0.04 1.67 1.83 1deoA1 ARG 43 HG3 0.06 -0.05 -0.14 -0.04 1.67 1.50 1deoA1 ARG 43 HD2 0.07 -0.09 -0.45 -0.04 3.22 2.72 1deoA1 ARG 43 HD3 0.10 0.08 -0.29 -0.04 3.22 3.07 1deoA1 SER 44 H -0.06 0.15 0.19 -0.55 8.46 8.19 1deoA1 SER 44 HA 0.05 -0.00 0.65 -0.75 4.49 4.43 1deoA1 SER 44 HB2 -0.06 -0.08 -0.00 -0.04 3.95 3.76 1deoA1 SER 44 HB3 -0.03 0.22 -0.19 -0.04 3.93 3.89 1deoA1 ALA 45 H -0.17 0.12 0.09 -0.55 8.40 7.89 1deoA1 ALA 45 HA -0.85 0.12 0.35 -0.75 4.34 3.21 1deoA1 ALA 45 HB3 -0.17 0.02 0.06 -0.04 1.41 1.27 1deoA1 ARG 46 H -0.33 0.08 -0.20 -0.55 8.46 7.46 1deoA1 ARG 46 HA -1.47 0.11 0.38 -0.75 4.34 2.61 1deoA1 ARG 46 HB2 -0.15 -0.01 -0.04 -0.04 1.90 1.66 1deoA1 ARG 46 HB3 -0.18 0.12 -0.02 -0.04 1.80 1.68 1deoA1 ARG 46 HG2 -0.14 0.06 -0.44 -0.04 1.67 1.11 1deoA1 ARG 46 HG3 -0.02 -0.03 -0.08 -0.04 1.67 1.50 1deoA1 ARG 46 HD2 0.03 0.03 -0.22 -0.04 3.22 3.03 1deoA1 ARG 46 HD3 -0.09 -0.02 -0.58 -0.04 3.22 2.49 1deoA1 SER 47 H -0.21 0.04 -0.05 -0.55 8.46 7.69 1deoA1 SER 47 HA -0.11 0.16 0.48 -0.75 4.49 4.27 1deoA1 SER 47 HB2 -0.04 0.07 0.09 -0.04 3.95 4.02 1deoA1 SER 47 HB3 -0.10 0.32 0.17 -0.04 3.93 4.28 1deoA1 TYR 48 H -0.20 0.42 -0.26 -0.55 8.29 7.70 1deoA1 TYR 48 HA -0.21 0.09 0.33 -0.75 4.56 4.01 1deoA1 TYR 48 HB2 -0.55 0.06 0.02 -0.04 3.06 2.55 1deoA1 TYR 48 HB3 -0.82 0.04 -0.02 -0.04 2.98 2.14 1deoA1 TYR 48 HD2 -1.03 -0.02 -0.12 -0.04 7.15 5.94 1deoA1 TYR 48 HE2 -0.15 0.12 -0.09 -0.04 6.85 6.68 1deoA1 THR 49 H -0.20 0.36 -0.31 -0.55 8.28 7.57 1deoA1 THR 49 HA 0.15 -0.09 0.51 -0.75 4.39 4.20 1deoA1 THR 49 HB -0.18 0.13 0.22 -0.04 4.32 4.46 1deoA1 THR 49 HG23 0.22 -0.01 -0.06 -0.04 1.22 1.33 1deoA1 ARG 50 H -0.10 0.61 0.02 -0.55 8.46 8.43 1deoA1 ARG 50 HA 0.01 0.04 0.36 -0.75 4.34 4.00 1deoA1 ARG 50 HB2 -0.01 0.00 0.11 -0.04 1.90 1.96 1deoA1 ARG 50 HB3 -0.03 0.02 0.14 -0.04 1.80 1.88 1deoA1 ARG 50 HG2 0.02 0.02 -0.03 -0.04 1.67 1.64 1deoA1 ARG 50 HG3 0.05 -0.03 0.03 -0.04 1.67 1.68 1deoA1 ARG 50 HD2 0.07 0.01 -0.08 -0.04 3.22 3.17 1deoA1 ARG 50 HD3 0.11 0.02 -0.04 -0.04 3.22 3.27 1deoA1 GLU 51 H -0.10 0.47 -0.30 -0.55 8.60 8.13 1deoA1 GLU 51 HA -0.05 0.13 0.55 -0.75 4.29 4.17 1deoA1 GLU 51 HB2 -0.17 -0.01 0.10 -0.04 2.09 1.96 1deoA1 GLU 51 HB3 -0.10 -0.02 0.14 -0.04 1.99 1.96 1deoA1 GLU 51 HG2 -0.02 0.00 0.01 -0.04 2.34 2.28 1deoA1 GLU 51 HG3 -0.05 0.08 0.07 -0.04 2.34 2.40 1deoA1 GLY 52 H -0.07 0.42 -0.65 -0.55 8.43 7.59 1deoA1 GLY 52 HA2 -0.02 0.02 0.32 -0.51 4.01 3.82 1deoA1 GLY 52 HA3 -0.04 0.14 0.52 -0.51 4.01 4.11 1deoA1 ARG 53 H -0.30 0.45 -0.07 -0.55 8.46 7.98 1deoA1 ARG 53 HA -0.24 0.14 0.41 -0.75 4.34 3.90 1deoA1 ARG 53 HB2 -1.80 0.02 0.11 -0.04 1.90 0.19 1deoA1 ARG 53 HB3 -1.16 0.02 0.05 -0.04 1.80 0.66 1deoA1 ARG 53 HG2 -0.32 0.05 -0.07 -0.04 1.67 1.29 1deoA1 ARG 53 HG3 -0.38 0.03 -0.15 -0.04 1.67 1.12 1deoA1 ARG 53 HD2 -0.64 -0.10 0.01 -0.04 3.22 2.45 1deoA1 ARG 53 HD3 -0.41 0.05 -0.00 -0.04 3.22 2.81 1deoA1 PHE 54 H -0.04 0.22 -0.06 -0.55 8.34 7.90 1deoA1 PHE 54 HA 0.41 0.10 0.49 -0.75 4.62 4.87 1deoA1 PHE 54 HB2 0.08 0.00 0.07 -0.04 3.15 3.26 1deoA1 PHE 54 HB3 0.07 0.07 -0.05 -0.04 3.06 3.11 1deoA1 PHE 54 HD2 0.33 0.04 -0.04 -0.04 7.28 7.56 1deoA1 PHE 54 HE2 0.10 0.00 -0.09 -0.04 7.38 7.35 1deoA1 PHE 54 HZ 0.08 -0.10 -0.12 -0.04 7.32 7.13 1deoA1 GLU 55 H 0.14 0.04 -0.31 -0.55 8.60 7.93 1deoA1 GLU 55 HA 0.09 0.07 0.31 -0.75 4.29 4.01 1deoA1 GLU 55 HB2 0.05 -0.03 0.07 -0.04 2.09 2.13 1deoA1 GLU 55 HB3 0.03 0.19 0.10 -0.04 1.99 2.27 1deoA1 GLU 55 HG2 0.02 0.04 -0.20 -0.04 2.34 2.16 1deoA1 GLU 55 HG3 0.03 -0.01 0.02 -0.04 2.34 2.34 1deoA1 ASN 56 H 0.03 0.39 -0.24 -0.55 8.53 8.16 1deoA1 ASN 56 HD21 -0.09 -0.07 -0.05 -0.04 7.03 6.79 1deoA1 ASN 56 HD22 -0.06 0.01 -0.07 -0.04 7.74 7.58 1deoA1 ASN 56 HA 0.01 0.05 0.39 -0.75 4.76 4.45 1deoA1 ASN 56 HB2 -0.03 0.07 0.12 -0.04 2.88 3.00 1deoA1 ASN 56 HB3 -0.01 -0.02 -0.02 -0.04 2.79 2.69 1deoA1 ILE 57 H 0.10 0.34 -0.27 -0.55 8.25 7.88 1deoA1 ILE 57 HA -0.22 0.03 0.41 -0.75 4.18 3.64 1deoA1 ILE 57 HB 0.24 0.09 0.11 -0.04 1.89 2.30 1deoA1 ILE 57 HG12 -0.04 -0.04 -0.01 -0.04 1.49 1.37 1deoA1 ILE 57 HG13 0.09 0.12 0.08 -0.04 1.21 1.45 1deoA1 ILE 57 HG23 -0.64 -0.01 -0.16 -0.04 0.93 0.08 1deoA1 ILE 57 HD13 0.26 -0.03 -0.11 -0.04 0.88 0.96 1deoA1 ALA 58 H 0.29 0.45 -0.26 -0.55 8.40 8.33 1deoA1 ALA 58 HA 0.32 -0.00 0.23 -0.75 4.34 4.14 1deoA1 ALA 58 HB3 0.13 0.02 0.03 -0.04 1.41 1.54 1deoA1 ASP 59 H 0.04 0.41 -0.29 -0.55 8.40 8.02 1deoA1 ASP 59 HA 0.02 0.00 0.32 -0.75 4.63 4.22 1deoA1 ASP 59 HB2 0.00 0.16 0.17 -0.04 2.71 3.00 1deoA1 ASP 59 HB3 0.01 -0.06 -0.01 -0.04 2.70 2.60 1deoA1 VAL 60 H -0.06 0.28 -0.22 -0.55 8.24 7.69 1deoA1 VAL 60 HA -0.00 0.19 0.78 -0.75 4.13 4.33 1deoA1 VAL 60 HB 0.04 -0.06 0.04 -0.04 2.12 2.10 1deoA1 VAL 60 HG13 0.01 -0.01 -0.06 -0.04 0.97 0.86 1deoA1 VAL 60 HG23 -0.19 0.03 0.00 -0.04 0.95 0.75 1deoA1 VAL 61 H -0.16 0.46 -0.06 -0.55 8.24 7.93 1deoA1 VAL 61 HA -0.04 -0.07 0.36 -0.75 4.13 3.63 1deoA1 VAL 61 HB -0.41 0.00 -0.00 -0.04 2.12 1.67 1deoA1 VAL 61 HG13 0.03 0.03 -0.11 -0.04 0.97 0.87 1deoA1 VAL 61 HG23 -0.04 0.00 -0.10 -0.04 0.95 0.78 1deoA1 THR 62 H 0.07 0.05 0.18 -0.55 8.28 8.03 1deoA1 THR 62 HA 0.02 0.27 0.77 -0.75 4.39 4.69 1deoA1 THR 62 HB 0.02 -0.07 0.17 -0.04 4.32 4.40 1deoA1 THR 62 HG23 0.03 0.06 -0.10 -0.04 1.22 1.17 1deoA1 ALA 63 H 0.01 0.12 0.15 -0.55 8.40 8.13 1deoA1 ALA 63 HA -0.00 0.08 0.27 -0.75 4.34 3.92 1deoA1 ALA 63 HB3 0.00 0.02 0.17 -0.04 1.41 1.57 1deoA1 GLY 64 H -0.05 0.54 0.23 -0.55 8.43 8.61 1deoA1 GLY 64 HA2 -0.11 -0.03 0.40 -0.51 4.01 3.77 1deoA1 GLY 64 HA3 -0.04 0.14 0.68 -0.51 4.01 4.28 1deoA1 ASP 65 H -0.03 0.46 -0.28 -0.55 8.40 8.01 1deoA1 ASP 65 HA 0.03 0.05 0.74 -0.75 4.63 4.69 1deoA1 ASP 65 HB2 0.08 0.07 0.11 -0.04 2.71 2.93 1deoA1 ASP 65 HB3 0.20 0.08 0.17 -0.04 2.70 3.11 1deoA1 TYR 66 H 0.22 0.63 0.46 -0.55 8.29 9.04 1deoA1 TYR 66 HA 0.05 0.32 1.04 -0.75 4.56 5.21 1deoA1 TYR 66 HB2 0.03 -0.08 0.09 -0.04 3.06 3.06 1deoA1 TYR 66 HB3 0.06 -0.05 0.00 -0.04 2.98 2.95 1deoA1 TYR 66 HD2 0.04 -0.00 -0.09 -0.04 7.15 7.06 1deoA1 TYR 66 HE2 0.03 -0.04 -0.19 -0.04 6.85 6.60 1deoA1 VAL 67 H 0.16 0.61 0.27 -0.55 8.24 8.73 1deoA1 VAL 67 HA 0.09 0.24 0.95 -0.75 4.13 4.64 1deoA1 VAL 67 HB -0.07 -0.06 0.00 -0.04 2.12 1.95 1deoA1 VAL 67 HG13 -0.22 -0.02 -0.22 -0.04 0.97 0.47 1deoA1 VAL 67 HG23 -0.45 0.02 -0.28 -0.04 0.95 0.19 1deoA1 ILE 68 H 0.06 0.79 0.32 -0.55 8.25 8.88 1deoA1 ILE 68 HA 0.16 0.31 1.02 -0.75 4.18 4.91 1deoA1 ILE 68 HB -0.04 -0.05 0.13 -0.04 1.89 1.90 1deoA1 ILE 68 HG12 0.23 0.01 -0.08 -0.04 1.49 1.61 1deoA1 ILE 68 HG13 0.12 -0.02 -0.25 -0.04 1.21 1.02 1deoA1 ILE 68 HG23 0.07 -0.02 -0.18 -0.04 0.93 0.76 1deoA1 ILE 68 HD13 0.01 -0.00 -0.13 -0.04 0.88 0.72 1deoA1 VAL 69 H 0.17 0.67 0.34 -0.55 8.24 8.87 1deoA1 VAL 69 HA 0.08 0.22 0.97 -0.75 4.13 4.65 1deoA1 VAL 69 HB 0.23 -0.01 0.15 -0.04 2.12 2.45 1deoA1 VAL 69 HG13 0.46 -0.03 -0.16 -0.04 0.97 1.20 1deoA1 VAL 69 HG23 0.32 0.03 -0.24 -0.04 0.95 1.01 1deoA1 GLU 70 H -0.26 0.64 0.22 -0.55 8.60 8.65 1deoA1 GLU 70 HA 0.20 0.32 1.00 -0.75 4.29 5.06 1deoA1 GLU 70 HB2 0.25 0.05 -0.23 -0.04 2.09 2.12 1deoA1 GLU 70 HB3 0.09 -0.07 0.09 -0.04 1.99 2.06 1deoA1 GLU 70 HG2 0.25 -0.21 -0.28 -0.04 2.34 2.06 1deoA1 GLU 70 HG3 0.31 0.23 -0.46 -0.04 2.34 2.38 1deoA1 PHE 71 H 0.38 0.31 0.16 -0.55 8.34 8.64 1deoA1 PHE 71 HA 0.16 0.10 0.77 -0.75 4.62 4.90 1deoA1 PHE 71 HB2 0.24 0.09 0.00 -0.04 3.15 3.44 1deoA1 PHE 71 HB3 0.22 -0.20 0.10 -0.04 3.06 3.14 1deoA1 PHE 71 HD2 0.06 -0.00 -0.19 -0.04 7.28 7.10 1deoA1 PHE 71 HE2 -0.21 0.10 -0.32 -0.04 7.38 6.90 1deoA1 PHE 71 HZ -1.67 0.09 -0.18 -0.04 7.32 5.52 1deoA1 GLY 72 H 0.29 0.08 0.13 -0.55 8.43 8.39 1deoA1 GLY 72 HA2 -0.59 0.05 0.33 -0.51 4.01 3.29 1deoA1 GLY 72 HA3 -0.02 0.22 0.79 -0.51 4.01 4.49 1deoA1 HIS 73 H 0.18 0.14 0.07 -0.55 8.41 8.26 1deoA1 HIS 73 HA 0.08 0.15 0.38 -0.75 4.63 4.48 1deoA1 HIS 73 HB2 0.10 -0.11 0.14 -0.04 3.26 3.36 1deoA1 HIS 73 HB3 0.08 0.10 -0.02 -0.04 3.20 3.32 1deoA1 HIS 73 HD2 0.14 -0.12 0.01 -0.04 6.97 6.95 1deoA1 HIS 73 HE1 0.09 0.07 -0.21 -0.04 7.75 7.65 1deoA1 ASN 74 H 0.13 -0.06 -0.17 -0.55 8.53 7.89 1deoA1 ASN 74 HD21 0.15 0.43 -0.14 -0.04 7.03 7.42 1deoA1 ASN 74 HD22 0.13 -0.15 0.00 -0.04 7.74 7.68 1deoA1 ASN 74 HA 0.07 0.29 0.73 -0.75 4.76 5.10 1deoA1 ASN 74 HB2 0.10 0.06 -0.20 -0.04 2.88 2.79 1deoA1 ASN 74 HB3 0.05 0.11 -0.04 -0.04 2.79 2.87 1deoA1 ASP 75 H -0.22 0.29 -0.38 -0.55 8.40 7.54 1deoA1 ASP 75 HA -0.09 0.26 0.55 -0.75 4.63 4.60 1deoA1 ASP 75 HB2 -1.42 0.10 0.11 -0.04 2.71 1.46 1deoA1 ASP 75 HB3 -0.51 0.04 0.14 -0.04 2.70 2.32 1deoA1 GLY 76 H -0.02 0.09 -0.20 -0.55 8.43 7.75 1deoA1 GLY 76 HA2 0.28 0.17 0.65 -0.51 4.01 4.59 1deoA1 GLY 76 HA3 0.20 -0.02 0.35 -0.51 4.01 4.03 1deoA1 GLY 77 H 0.09 0.08 0.14 -0.55 8.43 8.19 1deoA1 GLY 77 HA2 0.05 0.04 0.35 -0.51 4.01 3.95 1deoA1 GLY 77 HA3 0.05 0.22 0.82 -0.51 4.01 4.58 1deoA1 SER 78 H 0.04 0.21 0.14 -0.55 8.46 8.31 1deoA1 SER 78 HA 0.04 0.17 0.86 -0.75 4.49 4.80 1deoA1 SER 78 HB2 0.03 0.07 0.02 -0.04 3.95 4.03 1deoA1 SER 78 HB3 0.03 0.07 0.13 -0.04 3.93 4.12 1deoA1 LEU 79 H 0.04 0.23 0.13 -0.55 8.37 8.22 1deoA1 LEU 79 HA 0.03 0.08 0.33 -0.75 4.35 4.03 1deoA1 LEU 79 HB2 0.04 0.02 0.07 -0.04 1.64 1.72 1deoA1 LEU 79 HB3 0.04 0.05 -0.02 -0.04 1.64 1.67 1deoA1 LEU 79 HG 0.04 0.02 -0.06 -0.04 1.64 1.59 1deoA1 LEU 79 HD13 0.02 0.00 -0.17 -0.04 0.93 0.75 1deoA1 LEU 79 HD23 0.03 0.02 -0.14 -0.04 0.89 0.76 1deoA1 SER 80 H 0.03 -0.02 -0.30 -0.55 8.46 7.63 1deoA1 SER 80 HA 0.04 0.09 0.30 -0.75 4.49 4.16 1deoA1 SER 80 HB2 0.03 0.01 -0.08 -0.04 3.95 3.88 1deoA1 SER 80 HB3 0.03 0.07 0.03 -0.04 3.93 4.02 1deoA1 THR 81 H 0.04 0.15 -0.54 -0.55 8.28 7.37 1deoA1 THR 81 HA 0.05 0.18 0.69 -0.75 4.39 4.55 1deoA1 THR 81 HB 0.04 0.04 0.08 -0.04 4.32 4.44 1deoA1 THR 81 HG23 0.03 -0.00 -0.11 -0.04 1.22 1.10 1deoA1 ASP 82 H 0.06 0.25 -0.15 -0.55 8.40 8.02 1deoA1 ASP 82 HA 0.02 -0.06 0.35 -0.75 4.63 4.19 1deoA1 ASP 82 HB2 0.07 0.21 0.13 -0.04 2.71 3.07 1deoA1 ASP 82 HB3 0.15 0.07 0.14 -0.04 2.70 3.01 1deoA1 ASN 83 H -0.02 0.12 0.25 -0.55 8.53 8.33 1deoA1 ASN 83 HD21 0.03 0.05 0.05 -0.04 7.03 7.12 1deoA1 ASN 83 HD22 0.01 0.05 0.02 -0.04 7.74 7.78 1deoA1 ASN 83 HA 0.07 0.25 0.76 -0.75 4.76 5.09 1deoA1 ASN 83 HB2 0.02 0.04 0.20 -0.04 2.88 3.10 1deoA1 ASN 83 HB3 0.03 0.12 0.15 -0.04 2.79 3.04 1deoA1 GLY 84 H -0.35 0.06 -0.29 -0.55 8.43 7.31 1deoA1 GLY 84 HA2 -1.12 0.06 0.20 -0.51 4.01 2.64 1deoA1 GLY 84 HA3 -1.32 0.19 0.48 -0.51 4.01 2.85 1deoA1 ARG 85 H -0.17 -0.07 -0.41 -0.55 8.46 7.26 1deoA1 ARG 85 HA -0.12 0.08 0.96 -0.75 4.34 4.51 1deoA1 ARG 85 HB2 -0.04 -0.02 0.01 -0.04 1.90 1.81 1deoA1 ARG 85 HB3 -0.03 0.31 -0.06 -0.04 1.80 1.97 1deoA1 ARG 85 HG2 0.01 0.04 -0.02 -0.04 1.67 1.65 1deoA1 ARG 85 HG3 -0.04 -0.27 0.05 -0.04 1.67 1.37 1deoA1 ARG 85 HD2 -0.05 -0.00 -0.19 -0.04 3.22 2.93 1deoA1 ARG 85 HD3 -0.06 0.06 -0.20 -0.04 3.22 2.98 1deoA1 THR 86 H -0.05 -0.12 0.01 -0.55 8.28 7.56 1deoA1 THR 86 HA 0.03 0.16 0.31 -0.75 4.39 4.13 1deoA1 THR 86 HB 0.01 -0.11 -0.14 -0.04 4.32 4.04 1deoA1 THR 86 HG23 0.07 0.05 -0.43 -0.04 1.22 0.87 1deoA1 ASP 87 H 0.11 0.37 0.27 -0.55 8.40 8.60 1deoA1 ASP 87 HA 0.17 0.10 0.57 -0.75 4.63 4.72 1deoA1 ASP 87 HB2 0.30 -0.00 0.06 -0.04 2.71 3.02 1deoA1 ASP 87 HB3 0.31 0.09 0.07 -0.04 2.70 3.13 1deoA1 CYS 88 H 0.13 0.57 0.07 -0.55 8.50 8.72 1deoA1 CYS 88 HA 0.05 0.01 0.34 -0.75 4.58 4.23 1deoA1 CYS 88 HB2 -0.02 0.04 -0.26 -0.04 2.97 2.69 1deoA1 CYS 88 HB3 -0.02 -0.05 -0.58 -0.04 2.97 2.28 1deoA1 SER 89 H 0.04 0.08 0.09 -0.55 8.46 8.13 1deoA1 SER 89 HA 0.10 0.06 0.53 -0.75 4.49 4.43 1deoA1 SER 89 HB2 0.03 0.01 0.08 -0.04 3.95 4.03 1deoA1 SER 89 HB3 0.04 -0.02 0.03 -0.04 3.93 3.94 1deoA1 GLY 90 H 0.05 0.10 0.17 -0.55 8.43 8.21 1deoA1 GLY 90 HA2 -0.04 0.03 0.33 -0.51 4.01 3.82 1deoA1 GLY 90 HA3 -0.04 0.22 0.93 -0.51 4.01 4.60 1deoA1 THR 91 H -0.12 0.11 0.17 -0.55 8.28 7.90 1deoA1 THR 91 HA -0.39 0.21 1.05 -0.75 4.39 4.51 1deoA1 THR 91 HB -0.23 0.05 0.14 -0.04 4.32 4.24 1deoA1 THR 91 HG23 -0.48 -0.01 -0.10 -0.04 1.22 0.59 1deoA1 GLY 92 H -0.10 -0.06 0.03 -0.55 8.43 7.76 1deoA1 GLY 92 HA2 -0.08 0.32 0.90 -0.51 4.01 4.64 1deoA1 GLY 92 HA3 -0.07 0.00 0.38 -0.51 4.01 3.82 1deoA1 ALA 93 H -0.06 0.17 0.11 -0.55 8.40 8.08 1deoA1 ALA 93 HA -0.09 0.18 0.50 -0.75 4.34 4.18 1deoA1 ALA 93 HB3 -0.05 0.03 0.11 -0.04 1.41 1.46 1deoA1 GLU 94 H -0.07 -0.06 -0.60 -0.55 8.60 7.33 1deoA1 GLU 94 HA -0.04 0.07 0.36 -0.75 4.29 3.92 1deoA1 GLU 94 HB2 -0.05 0.01 -0.03 -0.04 2.09 1.98 1deoA1 GLU 94 HB3 -0.04 0.10 -0.04 -0.04 1.99 1.97 1deoA1 GLU 94 HG2 -0.03 0.07 0.02 -0.04 2.34 2.36 1deoA1 GLU 94 HG3 -0.03 0.05 0.00 -0.04 2.34 2.32 1deoA1 VAL 95 H -0.06 0.16 0.21 -0.55 8.24 8.00 1deoA1 VAL 95 HA -0.17 0.29 0.96 -0.75 4.13 4.45 1deoA1 VAL 95 HB -0.11 -0.05 0.10 -0.04 2.12 2.03 1deoA1 VAL 95 HG13 -0.52 -0.01 -0.09 -0.04 0.97 0.32 1deoA1 VAL 95 HG23 -0.10 0.04 -0.16 -0.04 0.95 0.68 1deoA1 CYS 96 H -0.23 0.77 0.36 -0.55 8.50 8.85 1deoA1 CYS 96 HA -0.09 0.15 0.81 -0.75 4.58 4.70 1deoA1 CYS 96 HB2 -0.06 0.01 0.02 -0.04 2.97 2.90 1deoA1 CYS 96 HB3 -0.02 0.03 0.01 -0.04 2.97 2.95 1deoA1 TYR 97 H 0.08 0.21 0.16 -0.55 8.29 8.19 1deoA1 TYR 97 HA 0.04 0.46 0.98 -0.75 4.56 5.29 1deoA1 TYR 97 HB2 0.02 -0.05 0.04 -0.04 3.06 3.04 1deoA1 TYR 97 HB3 0.03 0.02 -0.06 -0.04 2.98 2.92 1deoA1 TYR 97 HD2 0.02 0.02 -0.14 -0.04 7.15 7.01 1deoA1 TYR 97 HE2 0.01 0.01 -0.09 -0.04 6.85 6.74 1deoA1 SER 98 H 0.14 0.57 0.18 -0.55 8.46 8.80 1deoA1 SER 98 HA 0.10 0.09 0.61 -0.75 4.49 4.54 1deoA1 SER 98 HB2 0.07 0.07 -0.10 -0.04 3.95 3.95 1deoA1 SER 98 HB3 0.08 -0.04 -0.11 -0.04 3.93 3.82 1deoA1 VAL 99 H 0.09 0.16 0.14 -0.55 8.24 8.08 1deoA1 VAL 99 HA 0.09 0.30 0.86 -0.75 4.13 4.62 1deoA1 VAL 99 HB 0.05 -0.00 0.15 -0.04 2.12 2.29 1deoA1 VAL 99 HG13 0.02 -0.01 -0.23 -0.04 0.97 0.71 1deoA1 VAL 99 HG23 0.05 -0.00 -0.04 -0.04 0.95 0.91 1deoA1 TYR 100 H 0.12 0.74 0.32 -0.55 8.29 8.92 1deoA1 TYR 100 HA 0.02 0.10 0.72 -0.75 4.56 4.65 1deoA1 TYR 100 HB2 0.03 0.02 -0.23 -0.04 3.06 2.84 1deoA1 TYR 100 HB3 0.03 0.04 -0.01 -0.04 2.98 2.99 1deoA1 TYR 100 HD2 0.02 0.08 -0.09 -0.04 7.15 7.12 1deoA1 TYR 100 HE2 0.01 0.05 -0.13 -0.04 6.85 6.74 1deoA1 ASP 101 H -0.51 0.18 0.09 -0.55 8.40 7.61 1deoA1 ASP 101 HA -0.32 0.05 0.35 -0.75 4.63 3.96 1deoA1 ASP 101 HB2 -1.08 -0.04 -0.20 -0.04 2.71 1.35 1deoA1 ASP 101 HB3 -0.23 0.21 -0.04 -0.04 2.70 2.59 1deoA1 GLY 102 H -0.11 0.01 -0.20 -0.55 8.43 7.58 1deoA1 GLY 102 HA2 -0.03 -0.02 0.20 -0.51 4.01 3.65 1deoA1 GLY 102 HA3 -0.04 0.09 0.23 -0.51 4.01 3.78 1deoA1 VAL 103 H -0.01 0.15 -0.43 -0.55 8.24 7.41 1deoA1 VAL 103 HA 0.02 0.17 0.84 -0.75 4.13 4.42 1deoA1 VAL 103 HB 0.06 0.06 0.01 -0.04 2.12 2.21 1deoA1 VAL 103 HG13 0.06 -0.01 -0.24 -0.04 0.97 0.73 1deoA1 VAL 103 HG23 0.01 0.07 -0.16 -0.04 0.95 0.84 1deoA1 ASN 104 H 0.04 0.22 0.03 -0.55 8.53 8.28 1deoA1 ASN 104 HD22 -0.02 0.01 -0.03 -0.04 7.74 7.66 1deoA1 ASN 104 HA 0.08 0.04 0.54 -0.75 4.76 4.67 1deoA1 ASN 104 HB2 0.04 -0.00 0.05 -0.04 2.88 2.92 1deoA1 ASN 104 HB3 0.05 0.02 0.17 -0.04 2.79 2.99 1deoA1 ASN 104 HD21 -0.06 -0.00 -0.08 -0.04 7.03 6.85 1deoA1 GLU 105 H 0.12 0.58 0.12 -0.55 8.60 8.88 1deoA1 GLU 105 HA 0.10 0.07 0.57 -0.75 4.29 4.28 1deoA1 GLU 105 HB2 0.13 0.04 0.03 -0.04 2.09 2.25 1deoA1 GLU 105 HB3 0.11 0.01 0.08 -0.04 1.99 2.15 1deoA1 GLU 105 HG2 0.08 0.11 -0.34 -0.04 2.34 2.15 1deoA1 GLU 105 HG3 0.09 0.00 -0.00 -0.04 2.34 2.39 1deoA1 THR 106 H 0.09 0.16 0.17 -0.55 8.28 8.15 1deoA1 THR 106 HA -0.17 0.19 0.82 -0.75 4.39 4.48 1deoA1 THR 106 HB 0.03 -0.02 0.17 -0.04 4.32 4.46 1deoA1 THR 106 HG23 -0.13 -0.01 -0.10 -0.04 1.22 0.94 1deoA1 ILE 107 H -0.22 0.82 0.32 -0.55 8.25 8.62 1deoA1 ILE 107 HA 0.10 0.11 0.88 -0.75 4.18 4.51 1deoA1 ILE 107 HB -0.03 -0.09 -0.02 -0.04 1.89 1.70 1deoA1 ILE 107 HG12 0.06 0.02 -0.25 -0.04 1.49 1.27 1deoA1 ILE 107 HG13 0.02 0.06 -0.54 -0.04 1.21 0.71 1deoA1 ILE 107 HG23 0.11 0.02 -0.12 -0.04 0.93 0.91 1deoA1 ILE 107 HD13 0.03 -0.00 -0.24 -0.04 0.88 0.63 1deoA1 LEU 108 H -0.09 0.12 0.13 -0.55 8.37 7.98 1deoA1 LEU 108 HA -0.22 0.34 0.78 -0.75 4.35 4.49 1deoA1 LEU 108 HB2 -1.49 -0.02 -0.01 -0.04 1.64 0.07 1deoA1 LEU 108 HB3 -0.46 -0.03 0.10 -0.04 1.64 1.20 1deoA1 LEU 108 HG -0.37 0.01 -0.07 -0.04 1.64 1.17 1deoA1 LEU 108 HD13 -0.34 0.01 -0.11 -0.04 0.93 0.45 1deoA1 LEU 108 HD23 -0.18 0.02 -0.25 -0.04 0.89 0.44 1deoA1 THR 109 H -0.19 0.24 0.11 -0.55 8.28 7.89 1deoA1 THR 109 HA 0.06 0.37 0.56 -0.75 4.39 4.63 1deoA1 THR 109 HB -0.02 0.12 -0.10 -0.04 4.32 4.28 1deoA1 THR 109 HG23 -0.06 0.02 -0.31 -0.04 1.22 0.83 1deoA1 PHE 110 H 0.34 0.31 0.13 -0.55 8.34 8.56 1deoA1 PHE 110 HA 0.28 -0.01 0.43 -0.75 4.62 4.56 1deoA1 PHE 110 HB2 0.38 0.02 0.14 -0.04 3.15 3.65 1deoA1 PHE 110 HB3 0.44 0.10 0.16 -0.04 3.06 3.72 1deoA1 PHE 110 HD2 0.21 0.01 -0.08 -0.04 7.28 7.38 1deoA1 PHE 110 HE2 0.20 -0.09 -0.20 -0.04 7.38 7.26 1deoA1 PHE 110 HZ 0.27 0.13 -0.05 -0.04 7.32 7.63 1deoA1 PRO 111 HA -0.01 0.06 0.35 -0.51 4.44 4.33 1deoA1 PRO 111 HB2 -0.07 0.17 0.00 -0.04 2.28 2.34 1deoA1 PRO 111 HB3 -0.01 0.07 0.09 -0.04 2.02 2.13 1deoA1 PRO 111 HG2 -0.30 0.07 0.20 -0.04 2.03 1.96 1deoA1 PRO 111 HG3 0.08 -0.02 0.10 -0.04 2.03 2.15 1deoA1 PRO 111 HD2 -0.04 0.10 -0.01 -0.04 3.68 3.70 1deoA1 PRO 111 HD3 0.21 0.04 0.18 -0.04 3.65 4.04 1deoA1 ALA 112 H -0.08 0.12 -0.44 -0.55 8.40 7.46 1deoA1 ALA 112 HA -0.11 0.09 0.29 -0.75 4.34 3.85 1deoA1 ALA 112 HB3 -0.21 0.07 0.01 -0.04 1.41 1.24 1deoA1 TYR 113 H -0.13 0.50 -0.21 -0.55 8.29 7.90 1deoA1 TYR 113 HA -0.09 0.07 0.41 -0.75 4.56 4.20 1deoA1 TYR 113 HB2 -0.14 0.05 0.05 -0.04 3.06 2.98 1deoA1 TYR 113 HB3 -0.02 -0.01 -0.11 -0.04 2.98 2.79 1deoA1 TYR 113 HD2 0.00 -0.01 -0.13 -0.04 7.15 6.97 1deoA1 TYR 113 HE2 0.00 0.09 -0.03 -0.04 6.85 6.87 1deoA1 LEU 114 H -0.11 0.42 -0.24 -0.55 8.37 7.89 1deoA1 LEU 114 HA -0.18 0.02 0.50 -0.75 4.35 3.93 1deoA1 LEU 114 HB2 -0.12 0.12 0.10 -0.04 1.64 1.69 1deoA1 LEU 114 HB3 -0.04 0.00 -0.00 -0.04 1.64 1.56 1deoA1 LEU 114 HG -0.66 0.13 0.00 -0.04 1.64 1.07 1deoA1 LEU 114 HD13 -0.05 -0.01 -0.04 -0.04 0.93 0.79 1deoA1 LEU 114 HD23 0.04 -0.04 -0.09 -0.04 0.89 0.76 1deoA1 GLU 115 H -0.10 0.57 -0.12 -0.55 8.60 8.41 1deoA1 GLU 115 HA -0.06 0.07 0.42 -0.75 4.29 3.96 1deoA1 GLU 115 HB2 -0.08 0.01 0.13 -0.04 2.09 2.11 1deoA1 GLU 115 HB3 -0.07 0.02 -0.05 -0.04 1.99 1.86 1deoA1 GLU 115 HG2 -0.04 0.06 0.00 -0.04 2.34 2.32 1deoA1 GLU 115 HG3 -0.04 -0.07 0.05 -0.04 2.34 2.24 1deoA1 ASN 116 H -0.12 0.59 -0.14 -0.55 8.53 8.31 1deoA1 ASN 116 HD21 -0.08 -0.04 -0.05 -0.04 7.03 6.82 1deoA1 ASN 116 HD22 -0.11 -0.04 -0.07 -0.04 7.74 7.48 1deoA1 ASN 116 HA -0.13 0.06 0.37 -0.75 4.76 4.31 1deoA1 ASN 116 HB2 -0.10 0.05 0.13 -0.04 2.88 2.92 1deoA1 ASN 116 HB3 -0.11 -0.02 -0.02 -0.04 2.79 2.61 1deoA1 ALA 117 H -0.32 0.42 -0.24 -0.55 8.40 7.71 1deoA1 ALA 117 HA -0.65 0.02 0.37 -0.75 4.34 3.33 1deoA1 ALA 117 HB3 -1.04 0.01 0.07 -0.04 1.41 0.40 1deoA1 ALA 118 H -0.22 0.55 -0.20 -0.55 8.40 7.98 1deoA1 ALA 118 HA 0.06 -0.05 0.28 -0.75 4.34 3.88 1deoA1 ALA 118 HB3 -0.00 0.03 0.06 -0.04 1.41 1.45 1deoA1 LYS 119 H -0.15 0.48 -0.31 -0.55 8.42 7.89 1deoA1 LYS 119 HA -0.05 0.06 0.41 -0.75 4.32 3.99 1deoA1 LYS 119 HB2 -0.12 0.10 0.15 -0.04 1.87 1.96 1deoA1 LYS 119 HB3 -0.07 -0.04 -0.00 -0.04 1.79 1.64 1deoA1 LYS 119 HG2 -0.05 0.03 0.03 -0.04 1.46 1.43 1deoA1 LYS 119 HG3 -0.07 0.21 0.04 -0.04 1.46 1.60 1deoA1 LYS 119 HD2 -0.05 -0.01 -0.01 -0.04 1.69 1.58 1deoA1 LYS 119 HD3 -0.05 -0.00 -0.03 -0.04 1.68 1.56 1deoA1 LYS 119 HE2 -0.08 -0.03 -0.17 -0.04 2.99 2.67 1deoA1 LYS 119 HE3 -0.07 0.01 -0.02 -0.04 2.99 2.87 1deoA1 LEU 120 H -0.28 0.47 -0.12 -0.55 8.37 7.88 1deoA1 LEU 120 HA -0.11 0.03 0.38 -0.75 4.35 3.88 1deoA1 LEU 120 HB2 -0.68 0.13 0.16 -0.04 1.64 1.22 1deoA1 LEU 120 HB3 -0.23 -0.00 -0.08 -0.04 1.64 1.28 1deoA1 LEU 120 HG -0.22 0.07 0.00 -0.04 1.64 1.45 1deoA1 LEU 120 HD13 -0.17 -0.03 -0.09 -0.04 0.93 0.59 1deoA1 LEU 120 HD23 -0.08 -0.01 -0.01 -0.04 0.89 0.75 1deoA1 PHE 121 H -0.43 0.46 -0.19 -0.55 8.34 7.62 1deoA1 PHE 121 HA -0.01 0.11 0.36 -0.75 4.62 4.33 1deoA1 PHE 121 HB2 0.00 0.05 -0.02 -0.04 3.15 3.14 1deoA1 PHE 121 HB3 0.01 -0.04 -0.16 -0.04 3.06 2.83 1deoA1 PHE 121 HD2 -0.00 0.01 -0.20 -0.04 7.28 7.05 1deoA1 PHE 121 HE2 0.04 -0.05 -0.14 -0.04 7.38 7.20 1deoA1 PHE 121 HZ 0.34 -0.10 -0.01 -0.04 7.32 7.51 1deoA1 THR 122 H 0.08 0.63 -0.06 -0.55 8.28 8.39 1deoA1 THR 122 HA 0.07 0.18 0.44 -0.75 4.39 4.33 1deoA1 THR 122 HB 0.01 0.04 0.13 -0.04 4.32 4.46 1deoA1 THR 122 HG23 0.02 0.00 -0.04 -0.04 1.22 1.16 1deoA1 ALA 123 H 0.01 0.47 -0.31 -0.55 8.40 8.02 1deoA1 ALA 123 HA 0.01 0.02 0.39 -0.75 4.34 4.00 1deoA1 ALA 123 HB3 -0.01 0.02 0.09 -0.04 1.41 1.47 1deoA1 LYS 124 H 0.05 0.29 -0.49 -0.55 8.42 7.71 1deoA1 LYS 124 HA 0.02 0.08 0.63 -0.75 4.32 4.30 1deoA1 LYS 124 HB2 0.07 0.08 -0.02 -0.04 1.87 1.96 1deoA1 LYS 124 HB3 0.04 -0.04 0.02 -0.04 1.79 1.77 1deoA1 LYS 124 HG2 0.03 -0.07 0.00 -0.04 1.46 1.38 1deoA1 LYS 124 HG3 0.05 0.12 0.04 -0.04 1.46 1.63 1deoA1 LYS 124 HD2 0.06 -0.07 -0.00 -0.04 1.69 1.64 1deoA1 LYS 124 HD3 0.09 -0.05 -0.01 -0.04 1.68 1.66 1deoA1 LYS 124 HE2 0.03 -0.03 0.03 -0.04 2.99 2.98 1deoA1 LYS 124 HE3 0.03 -0.16 0.03 -0.04 2.99 2.85 1deoA1 GLY 125 H 0.03 0.42 -0.41 -0.55 8.43 7.93 1deoA1 GLY 125 HA2 0.01 0.06 0.29 -0.51 4.01 3.85 1deoA1 GLY 125 HA3 0.01 0.05 0.68 -0.51 4.01 4.23 1deoA1 ALA 126 H 0.04 0.35 -0.08 -0.55 8.40 8.16 1deoA1 ALA 126 HA -0.04 0.11 0.55 -0.75 4.34 4.20 1deoA1 ALA 126 HB3 0.03 -0.02 -0.21 -0.04 1.41 1.17 1deoA1 LYS 127 H -0.14 0.80 0.28 -0.55 8.42 8.80 1deoA1 LYS 127 HA 0.00 0.14 0.86 -0.75 4.32 4.57 1deoA1 LYS 127 HB2 -0.44 0.02 0.14 -0.04 1.87 1.55 1deoA1 LYS 127 HB3 0.01 -0.09 0.00 -0.04 1.79 1.67 1deoA1 LYS 127 HG2 -0.06 0.02 -0.00 -0.04 1.46 1.37 1deoA1 LYS 127 HG3 -0.19 0.08 -0.08 -0.04 1.46 1.23 1deoA1 LYS 127 HD2 -0.58 0.07 -0.06 -0.04 1.69 1.08 1deoA1 LYS 127 HD3 -0.04 -0.12 -0.03 -0.04 1.68 1.45 1deoA1 LYS 127 HE2 -0.03 -0.01 0.00 -0.04 2.99 2.91 1deoA1 LYS 127 HE3 -0.11 0.05 0.01 -0.04 2.99 2.90 1deoA1 VAL 128 H 0.09 0.23 0.14 -0.55 8.24 8.15 1deoA1 VAL 128 HA 0.14 0.23 0.93 -0.75 4.13 4.68 1deoA1 VAL 128 HB 0.13 0.01 0.09 -0.04 2.12 2.31 1deoA1 VAL 128 HG13 0.19 -0.02 -0.17 -0.04 0.97 0.92 1deoA1 VAL 128 HG23 0.22 0.04 -0.16 -0.04 0.95 1.01 1deoA1 ILE 129 H 0.17 0.71 0.35 -0.55 8.25 8.93 1deoA1 ILE 129 HA 0.16 0.22 0.90 -0.75 4.18 4.71 1deoA1 ILE 129 HB 0.22 -0.04 0.14 -0.04 1.89 2.17 1deoA1 ILE 129 HG12 0.15 -0.01 -0.15 -0.04 1.49 1.44 1deoA1 ILE 129 HG13 0.22 0.03 -0.48 -0.04 1.21 0.95 1deoA1 ILE 129 HG23 0.18 -0.02 -0.27 -0.04 0.93 0.78 1deoA1 ILE 129 HD13 0.18 -0.02 -0.13 -0.04 0.88 0.87 1deoA1 LEU 130 H 0.21 0.77 0.27 -0.55 8.37 9.07 1deoA1 LEU 130 HA 0.23 0.13 0.94 -0.75 4.35 4.89 1deoA1 LEU 130 HB2 0.29 0.05 0.17 -0.04 1.64 2.10 1deoA1 LEU 130 HB3 0.26 -0.07 0.10 -0.04 1.64 1.89 1deoA1 LEU 130 HG 0.15 0.07 -0.08 -0.04 1.64 1.75 1deoA1 LEU 130 HD13 0.09 -0.01 -0.18 -0.04 0.93 0.80 1deoA1 LEU 130 HD23 0.15 -0.00 -0.08 -0.04 0.89 0.92 1deoA1 SER 131 H 0.28 0.72 0.42 -0.55 8.46 9.33 1deoA1 SER 131 HA 0.14 0.23 1.09 -0.75 4.49 5.20 1deoA1 SER 131 HB2 0.39 0.02 -0.12 -0.04 3.95 4.20 1deoA1 SER 131 HB3 0.31 0.01 -0.01 -0.04 3.93 4.20 1deoA1 SER 132 H 0.20 0.29 0.37 -0.55 8.46 8.78 1deoA1 SER 132 HA 0.37 0.12 0.65 -0.75 4.49 4.88 1deoA1 SER 132 HB2 0.28 -0.01 0.16 -0.04 3.95 4.34 1deoA1 SER 132 HB3 0.44 0.14 0.23 -0.04 3.93 4.70 1deoA1 GLN 133 H 0.26 0.07 0.14 -0.55 8.47 8.39 1deoA1 GLN 133 HE21 -0.41 -0.02 -0.07 -0.04 6.97 6.43 1deoA1 GLN 133 HE22 -0.36 0.57 -0.07 -0.04 7.69 7.79 1deoA1 GLN 133 HA 0.27 0.05 0.21 -0.75 4.36 4.13 1deoA1 GLN 133 HB2 0.02 -0.01 -0.01 -0.04 2.15 2.11 1deoA1 GLN 133 HB3 0.15 0.08 -0.05 -0.04 2.02 2.16 1deoA1 GLN 133 HG2 0.11 -0.11 -0.02 -0.04 2.40 2.35 1deoA1 GLN 133 HG3 0.35 0.11 -0.30 -0.04 2.39 2.51 1deoA1 THR 134 H 0.26 -0.00 0.08 -0.55 8.28 8.07 1deoA1 THR 134 HA -0.16 0.13 0.45 -0.75 4.39 4.05 1deoA1 THR 134 HB -0.06 0.18 0.06 -0.04 4.32 4.46 1deoA1 THR 134 HG23 -0.33 -0.00 -0.03 -0.04 1.22 0.81 1deoA1 PRO 135 HA -0.13 0.02 0.73 -0.51 4.44 4.54 1deoA1 PRO 135 HB2 -0.55 0.28 0.05 -0.04 2.28 2.01 1deoA1 PRO 135 HB3 -2.43 -0.06 0.08 -0.04 2.02 -0.44 1deoA1 PRO 135 HG2 -0.24 0.08 0.00 -0.04 2.03 1.83 1deoA1 PRO 135 HG3 -0.84 0.01 0.04 -0.04 2.03 1.21 1deoA1 PRO 135 HD2 -0.42 0.08 0.19 -0.04 3.68 3.50 1deoA1 PRO 135 HD3 -0.73 0.11 0.20 -0.04 3.65 3.20 1deoA1 ASN 136 H 0.05 0.02 0.14 -0.55 8.53 8.19 1deoA1 ASN 136 HD21 -0.38 0.04 0.00 -0.04 7.03 6.65 1deoA1 ASN 136 HD22 0.02 -0.05 -0.00 -0.04 7.74 7.67 1deoA1 ASN 136 HA 0.05 0.15 0.71 -0.75 4.76 4.92 1deoA1 ASN 136 HB2 -0.18 -0.05 0.08 -0.04 2.88 2.69 1deoA1 ASN 136 HB3 -0.46 0.09 0.08 -0.04 2.79 2.45 1deoA1 ASN 137 H -0.68 0.62 0.24 -0.55 8.53 8.16 1deoA1 ASN 137 HD21 -0.15 0.06 -0.04 -0.04 7.03 6.86 1deoA1 ASN 137 HD22 -0.00 0.05 -0.22 -0.04 7.74 7.53 1deoA1 ASN 137 HA -0.59 0.09 0.32 -0.75 4.76 3.83 1deoA1 ASN 137 HB2 -1.93 0.11 0.10 -0.04 2.88 1.12 1deoA1 ASN 137 HB3 -0.46 -0.07 0.19 -0.04 2.79 2.41 1deoA1 PRO 138 HA -0.26 0.14 0.58 -0.51 4.44 4.39 1deoA1 PRO 138 HB2 -0.85 -0.04 0.11 -0.04 2.28 1.47 1deoA1 PRO 138 HB3 -0.31 0.05 0.16 -0.04 2.02 1.88 1deoA1 PRO 138 HG2 0.12 0.02 -0.12 -0.04 2.03 2.01 1deoA1 PRO 138 HG3 0.37 0.02 0.00 -0.04 2.03 2.39 1deoA1 PRO 138 HD2 0.02 0.04 0.10 -0.04 3.68 3.80 1deoA1 PRO 138 HD3 0.14 0.26 0.09 -0.04 3.65 4.10 1deoA1 TRP 139 H 0.08 0.12 -0.44 -0.55 7.97 7.18 1deoA1 TRP 139 HE1 0.07 0.45 -0.30 -0.04 10.20 10.38 1deoA1 TRP 139 HA -0.00 0.33 0.58 -0.75 4.62 4.78 1deoA1 TRP 139 HB2 -0.06 0.02 -0.14 -0.04 3.23 3.01 1deoA1 TRP 139 HB3 -0.01 -0.01 0.01 -0.04 3.23 3.18 1deoA1 TRP 139 HD1 0.01 -0.03 -0.18 -0.04 7.22 6.97 1deoA1 TRP 139 HE3 0.05 -0.01 -0.47 -0.04 7.59 7.11 1deoA1 TRP 139 HZ2 -0.12 0.34 0.08 -0.04 7.44 7.70 1deoA1 TRP 139 HZ3 0.05 0.11 -0.01 -0.04 7.13 7.24 1deoA1 TRP 139 HH2 0.01 0.07 0.04 -0.04 7.19 7.26 1deoA1 GLU 140 H -0.02 0.28 -0.33 -0.55 8.60 7.98 1deoA1 GLU 140 HA 0.03 0.09 0.34 -0.75 4.29 4.00 1deoA1 GLU 140 HB2 -0.06 0.09 0.11 -0.04 2.09 2.19 1deoA1 GLU 140 HB3 -0.02 0.00 0.03 -0.04 1.99 1.97 1deoA1 GLU 140 HG2 0.03 0.02 -0.12 -0.04 2.34 2.23 1deoA1 GLU 140 HG3 0.03 0.02 0.05 -0.04 2.34 2.40 1deoA1 THR 141 H 0.03 0.11 -0.43 -0.55 8.28 7.44 1deoA1 THR 141 HA 0.04 0.24 0.70 -0.75 4.39 4.62 1deoA1 THR 141 HB 0.02 0.02 0.12 -0.04 4.32 4.44 1deoA1 THR 141 HG23 -0.01 -0.00 -0.08 -0.04 1.22 1.09 1deoA1 GLY 142 H 0.17 0.52 -0.41 -0.55 8.43 8.16 1deoA1 GLY 142 HA2 0.17 0.01 0.31 -0.51 4.01 3.99 1deoA1 GLY 142 HA3 0.11 0.16 0.63 -0.51 4.01 4.40 1deoA1 THR 143 H 0.13 0.09 -0.49 -0.55 8.28 7.45 1deoA1 THR 143 HA 0.30 0.15 0.76 -0.75 4.39 4.84 1deoA1 THR 143 HB 0.02 0.03 0.01 -0.04 4.32 4.33 1deoA1 THR 143 HG23 0.09 0.02 -0.15 -0.04 1.22 1.13 1deoA1 PHE 144 H -0.27 0.13 0.10 -0.55 8.34 7.74 1deoA1 PHE 144 HA -1.08 0.22 0.55 -0.75 4.62 3.55 1deoA1 PHE 144 HB2 -2.09 0.00 0.03 -0.04 3.15 1.05 1deoA1 PHE 144 HB3 -0.58 -0.01 0.10 -0.04 3.06 2.54 1deoA1 PHE 144 HD2 -0.99 -0.02 -0.21 -0.04 7.28 6.02 1deoA1 PHE 144 HE2 -0.13 -0.04 -0.12 -0.04 7.38 7.05 1deoA1 PHE 144 HZ -0.12 -0.02 -0.07 -0.04 7.32 7.07 1deoA1 VAL 145 H -0.96 0.56 0.29 -0.55 8.24 7.57 1deoA1 VAL 145 HA -0.37 0.15 0.91 -0.75 4.13 4.07 1deoA1 VAL 145 HB -0.31 0.01 0.16 -0.04 2.12 1.94 1deoA1 VAL 145 HG13 -0.16 -0.02 -0.20 -0.04 0.97 0.55 1deoA1 VAL 145 HG23 -0.17 0.04 -0.19 -0.04 0.95 0.58 1deoA1 ASN 146 H -0.29 0.22 0.07 -0.55 8.53 7.98 1deoA1 ASN 146 HD21 0.24 0.05 -0.05 -0.04 7.03 7.23 1deoA1 ASN 146 HD22 0.22 -0.04 -0.04 -0.04 7.74 7.83 1deoA1 ASN 146 HA -0.22 0.10 0.79 -0.75 4.76 4.68 1deoA1 ASN 146 HB2 0.04 0.04 0.04 -0.04 2.88 2.96 1deoA1 ASN 146 HB3 0.02 0.02 0.16 -0.04 2.79 2.94 1deoA1 SER 147 H 0.20 0.20 -0.06 -0.55 8.46 8.24 1deoA1 SER 147 HA -0.03 0.22 0.80 -0.75 4.49 4.73 1deoA1 SER 147 HB2 -0.06 0.00 -0.31 -0.04 3.95 3.55 1deoA1 SER 147 HB3 0.01 -0.04 0.09 -0.04 3.93 3.95 1deoA1 PRO 148 HA -2.11 -0.01 0.53 -0.51 4.44 2.34 1deoA1 PRO 148 HB2 -0.82 0.02 0.05 -0.04 2.28 1.48 1deoA1 PRO 148 HB3 -1.32 -0.00 0.07 -0.04 2.02 0.72 1deoA1 PRO 148 HG2 -0.30 0.04 0.04 -0.04 2.03 1.76 1deoA1 PRO 148 HG3 -0.23 0.06 0.02 -0.04 2.03 1.83 1deoA1 PRO 148 HD2 -0.09 0.20 0.07 -0.04 3.68 3.82 1deoA1 PRO 148 HD3 0.06 0.10 -0.11 -0.04 3.65 3.66 1deoA1 THR 149 H -1.00 0.05 0.19 -0.55 8.28 6.97 1deoA1 THR 149 HA -0.33 0.27 0.69 -0.75 4.39 4.27 1deoA1 THR 149 HB -0.21 -0.05 0.18 -0.04 4.32 4.20 1deoA1 THR 149 HG23 -0.11 0.06 0.05 -0.04 1.22 1.18 1deoA1 ARG 150 H -0.57 0.23 0.18 -0.55 8.46 7.75 1deoA1 ARG 150 HA -0.58 0.17 0.36 -0.75 4.34 3.53 1deoA1 ARG 150 HB2 -1.08 0.04 0.11 -0.04 1.90 0.93 1deoA1 ARG 150 HB3 -0.58 0.10 0.14 -0.04 1.80 1.43 1deoA1 ARG 150 HG2 -1.23 -0.07 0.13 -0.04 1.67 0.46 1deoA1 ARG 150 HG3 -1.98 -0.01 -0.11 -0.04 1.67 -0.47 1deoA1 ARG 150 HD2 -0.42 0.01 0.02 -0.04 3.22 2.79 1deoA1 ARG 150 HD3 -0.41 0.06 0.05 -0.04 3.22 2.89 1deoA1 PHE 151 H -0.82 0.09 -0.26 -0.55 8.34 6.79 1deoA1 PHE 151 HA -0.59 0.10 0.37 -0.75 4.62 3.74 1deoA1 PHE 151 HB2 -0.34 0.01 0.08 -0.04 3.15 2.85 1deoA1 PHE 151 HB3 -0.75 0.06 0.13 -0.04 3.06 2.46 1deoA1 PHE 151 HD2 -0.79 0.02 0.02 -0.04 7.28 6.50 1deoA1 PHE 151 HE2 -0.07 0.05 -0.01 -0.04 7.38 7.31 1deoA1 PHE 151 HZ -0.05 0.15 -0.25 -0.04 7.32 7.12 1deoA1 VAL 152 H -0.33 0.36 -0.44 -0.55 8.24 7.27 1deoA1 VAL 152 HA 0.07 0.00 0.58 -0.75 4.13 4.03 1deoA1 VAL 152 HB -0.44 0.18 0.14 -0.04 2.12 1.97 1deoA1 VAL 152 HG13 -0.10 0.00 -0.04 -0.04 0.97 0.79 1deoA1 VAL 152 HG23 -0.61 -0.03 0.05 -0.04 0.95 0.32 1deoA1 GLU 153 H -0.24 0.25 -0.04 -0.55 8.60 8.03 1deoA1 GLU 153 HA -0.06 0.09 0.40 -0.75 4.29 3.97 1deoA1 GLU 153 HB2 -0.12 0.04 0.10 -0.04 2.09 2.07 1deoA1 GLU 153 HB3 -0.15 0.08 0.15 -0.04 1.99 2.03 1deoA1 GLU 153 HG2 0.05 -0.05 -0.21 -0.04 2.34 2.10 1deoA1 GLU 153 HG3 -0.03 0.03 0.04 -0.04 2.34 2.34 1deoA1 TYR 154 H -0.05 0.42 -0.14 -0.55 8.29 7.97 1deoA1 TYR 154 HA 0.05 0.08 0.44 -0.75 4.56 4.38 1deoA1 TYR 154 HB2 0.09 -0.03 0.07 -0.04 3.06 3.15 1deoA1 TYR 154 HB3 0.48 -0.03 -0.04 -0.04 2.98 3.34 1deoA1 TYR 154 HD2 0.03 -0.07 -0.03 -0.04 7.15 7.04 1deoA1 TYR 154 HE2 -0.10 0.01 0.00 -0.04 6.85 6.71 1deoA1 ALA 155 H 0.30 0.41 -0.33 -0.55 8.40 8.23 1deoA1 ALA 155 HA 0.35 0.04 0.47 -0.75 4.34 4.44 1deoA1 ALA 155 HB3 0.45 0.03 0.03 -0.04 1.41 1.88 1deoA1 GLU 156 H -0.11 0.32 -0.24 -0.55 8.60 8.02 1deoA1 GLU 156 HA -1.08 0.06 0.37 -0.75 4.29 2.89 1deoA1 GLU 156 HB2 -0.91 -0.04 0.10 -0.04 2.09 1.20 1deoA1 GLU 156 HB3 -0.26 0.12 0.20 -0.04 1.99 2.01 1deoA1 GLU 156 HG2 -0.21 0.03 -0.15 -0.04 2.34 1.97 1deoA1 GLU 156 HG3 -0.53 0.00 0.04 -0.04 2.34 1.81 1deoA1 LEU 157 H -0.04 0.51 -0.09 -0.55 8.37 8.20 1deoA1 LEU 157 HA -0.04 0.06 0.37 -0.75 4.35 3.98 1deoA1 LEU 157 HB2 0.02 0.04 0.13 -0.04 1.64 1.78 1deoA1 LEU 157 HB3 0.04 0.07 0.18 -0.04 1.64 1.90 1deoA1 LEU 157 HG -0.02 -0.03 0.02 -0.04 1.64 1.57 1deoA1 LEU 157 HD13 -0.08 -0.02 0.00 -0.04 0.93 0.80 1deoA1 LEU 157 HD23 -0.03 -0.01 0.01 -0.04 0.89 0.83 1deoA1 ALA 158 H 0.05 0.48 -0.24 -0.55 8.40 8.15 1deoA1 ALA 158 HA 0.00 0.02 0.44 -0.75 4.34 4.05 1deoA1 ALA 158 HB3 0.05 0.01 0.09 -0.04 1.41 1.52 1deoA1 ALA 159 H 0.02 0.47 -0.23 -0.55 8.40 8.11 1deoA1 ALA 159 HA 0.07 -0.00 0.37 -0.75 4.34 4.02 1deoA1 ALA 159 HB3 0.12 0.06 -0.08 -0.04 1.41 1.47 1deoA1 GLU 160 H -0.01 0.36 -0.28 -0.55 8.60 8.12 1deoA1 GLU 160 HA 0.01 0.07 0.42 -0.75 4.29 4.04 1deoA1 GLU 160 HB2 -0.02 0.02 0.13 -0.04 2.09 2.17 1deoA1 GLU 160 HB3 -0.02 0.12 0.22 -0.04 1.99 2.27 1deoA1 GLU 160 HG2 -0.01 0.01 -0.12 -0.04 2.34 2.18 1deoA1 GLU 160 HG3 0.00 0.00 0.05 -0.04 2.34 2.35 1deoA1 VAL 161 H -0.01 0.48 -0.06 -0.55 8.24 8.10 1deoA1 VAL 161 HA -0.01 0.05 0.41 -0.75 4.13 3.82 1deoA1 VAL 161 HB -0.02 0.03 0.15 -0.04 2.12 2.24 1deoA1 VAL 161 HG13 -0.03 -0.02 -0.12 -0.04 0.97 0.77 1deoA1 VAL 161 HG23 -0.03 0.00 0.04 -0.04 0.95 0.92 1deoA1 ALA 162 H 0.00 0.48 -0.18 -0.55 8.40 8.16 1deoA1 ALA 162 HA -0.01 0.09 0.57 -0.75 4.34 4.24 1deoA1 ALA 162 HB3 -0.00 -0.04 0.06 -0.04 1.41 1.39 1deoA1 GLY 163 H 0.02 0.24 -0.45 -0.55 8.43 7.68 1deoA1 GLY 163 HA2 0.02 0.03 0.31 -0.51 4.01 3.87 1deoA1 GLY 163 HA3 0.02 0.04 0.48 -0.51 4.01 4.04 1deoA1 VAL 164 H 0.05 0.34 0.05 -0.55 8.24 8.13 1deoA1 VAL 164 HA 0.06 0.22 0.93 -0.75 4.13 4.59 1deoA1 VAL 164 HB 0.10 0.11 0.20 -0.04 2.12 2.49 1deoA1 VAL 164 HG13 0.06 0.03 -0.23 -0.04 0.97 0.78 1deoA1 VAL 164 HG23 0.09 -0.01 -0.10 -0.04 0.95 0.89 1deoA1 GLU 165 H 0.11 0.38 0.30 -0.55 8.60 8.84 1deoA1 GLU 165 HA 0.11 0.18 0.74 -0.75 4.29 4.56 1deoA1 GLU 165 HB2 0.11 0.03 0.18 -0.04 2.09 2.37 1deoA1 GLU 165 HB3 0.08 -0.03 0.09 -0.04 1.99 2.09 1deoA1 GLU 165 HG2 0.07 0.07 0.03 -0.04 2.34 2.47 1deoA1 GLU 165 HG3 0.08 0.05 0.05 -0.04 2.34 2.48 1deoA1 TYR 166 H 0.17 0.23 0.22 -0.55 8.29 8.37 1deoA1 TYR 166 HA 0.10 0.34 1.01 -0.75 4.56 5.26 1deoA1 TYR 166 HB2 0.08 0.06 -0.02 -0.04 3.06 3.14 1deoA1 TYR 166 HB3 0.06 0.02 0.10 -0.04 2.98 3.12 1deoA1 TYR 166 HD2 0.10 0.10 -0.14 -0.04 7.15 7.18 1deoA1 TYR 166 HE2 0.13 -0.05 -0.12 -0.04 6.85 6.77 1deoA1 VAL 167 H -0.27 0.61 0.32 -0.55 8.24 8.35 1deoA1 VAL 167 HA -0.34 0.23 0.88 -0.75 4.13 4.14 1deoA1 VAL 167 HB -0.10 -0.03 0.08 -0.04 2.12 2.03 1deoA1 VAL 167 HG13 -0.60 -0.01 -0.20 -0.04 0.97 0.12 1deoA1 VAL 167 HG23 -0.26 0.03 -0.21 -0.04 0.95 0.47 1deoA1 ASP 168 H -0.29 0.30 0.05 -0.55 8.40 7.92 1deoA1 ASP 168 HA -0.17 0.04 0.77 -0.75 4.63 4.52 1deoA1 ASP 168 HB2 0.07 0.12 0.09 -0.04 2.71 2.95 1deoA1 ASP 168 HB3 0.17 0.06 0.23 -0.04 2.70 3.12 1deoA1 HIS 169 H 0.11 0.38 0.05 -0.55 8.41 8.41 1deoA1 HIS 169 HA -0.04 0.12 0.32 -0.75 4.63 4.27 1deoA1 HIS 169 HB2 0.13 0.00 0.05 -0.04 3.26 3.41 1deoA1 HIS 169 HB3 0.10 0.34 0.01 -0.04 3.20 3.60 1deoA1 HIS 169 HD2 -0.19 -0.05 -0.11 -0.04 6.97 6.57 1deoA1 HIS 169 HE1 -2.49 -0.05 -0.13 -0.04 7.75 5.04 1deoA1 TRP 170 H 0.33 0.05 -0.21 -0.55 7.97 7.59 1deoA1 TRP 170 HE1 -0.04 0.05 -0.11 -0.04 10.20 10.05 1deoA1 TRP 170 HA -0.09 0.11 0.36 -0.75 4.62 4.25 1deoA1 TRP 170 HB2 0.02 0.26 0.04 -0.04 3.23 3.50 1deoA1 TRP 170 HB3 0.05 -0.14 0.06 -0.04 3.23 3.16 1deoA1 TRP 170 HD1 -0.01 0.01 -0.31 -0.04 7.22 6.87 1deoA1 TRP 170 HE3 -0.05 0.24 -0.31 -0.04 7.59 7.43 1deoA1 TRP 170 HZ2 -0.10 -0.11 -0.42 -0.04 7.44 6.77 1deoA1 TRP 170 HZ3 -0.11 0.02 -0.05 -0.04 7.13 6.95 1deoA1 TRP 170 HH2 -0.10 0.18 -0.01 -0.04 7.19 7.21 1deoA1 SER 171 H 0.36 0.09 -0.22 -0.55 8.46 8.14 1deoA1 SER 171 HA 0.14 0.06 0.42 -0.75 4.49 4.35 1deoA1 SER 171 HB2 0.12 0.07 0.12 -0.04 3.95 4.22 1deoA1 SER 171 HB3 -0.02 0.04 0.05 -0.04 3.93 3.96 1deoA1 TYR 172 H 0.19 0.33 -0.25 -0.55 8.29 8.01 1deoA1 TYR 172 HA -0.06 0.08 0.41 -0.75 4.56 4.23 1deoA1 TYR 172 HB2 -0.05 0.04 0.11 -0.04 3.06 3.11 1deoA1 TYR 172 HB3 -0.10 0.10 0.03 -0.04 2.98 2.97 1deoA1 TYR 172 HD2 -0.07 0.16 0.04 -0.04 7.15 7.24 1deoA1 TYR 172 HE2 -0.05 0.09 -0.01 -0.04 6.85 6.84 1deoA1 VAL 173 H -0.13 0.53 -0.11 -0.55 8.24 7.98 1deoA1 VAL 173 HA -0.32 0.09 0.57 -0.75 4.13 3.71 1deoA1 VAL 173 HB -0.54 0.05 0.18 -0.04 2.12 1.78 1deoA1 VAL 173 HG13 -0.95 -0.01 -0.09 -0.04 0.97 -0.11 1deoA1 VAL 173 HG23 -0.49 0.03 0.05 -0.04 0.95 0.49 1deoA1 ASP 174 H -0.43 0.62 0.01 -0.55 8.40 8.05 1deoA1 ASP 174 HA -0.12 0.02 0.42 -0.75 4.63 4.20 1deoA1 ASP 174 HB2 -0.49 0.14 0.15 -0.04 2.71 2.46 1deoA1 ASP 174 HB3 0.02 0.01 -0.04 -0.04 2.70 2.66 1deoA1 SER 175 H -0.14 0.49 -0.29 -0.55 8.46 7.97 1deoA1 SER 175 HA -0.09 0.02 0.43 -0.75 4.49 4.10 1deoA1 SER 175 HB2 -0.15 -0.00 0.10 -0.04 3.95 3.85 1deoA1 SER 175 HB3 -0.17 0.08 0.17 -0.04 3.93 3.96 1deoA1 ILE 176 H -0.09 0.41 -0.17 -0.55 8.25 7.85 1deoA1 ILE 176 HA 0.02 0.05 0.48 -0.75 4.18 3.97 1deoA1 ILE 176 HB -0.01 0.11 0.13 -0.04 1.89 2.08 1deoA1 ILE 176 HG12 0.05 0.02 -0.05 -0.04 1.49 1.46 1deoA1 ILE 176 HG13 0.09 -0.05 -0.00 -0.04 1.21 1.20 1deoA1 ILE 176 HG23 -0.04 0.04 0.02 -0.04 0.93 0.91 1deoA1 ILE 176 HD13 0.03 0.01 -0.07 -0.04 0.88 0.80 1deoA1 TYR 177 H 0.05 0.56 -0.19 -0.55 8.29 8.17 1deoA1 TYR 177 HA 0.21 0.01 0.28 -0.75 4.56 4.30 1deoA1 TYR 177 HB2 0.19 0.09 0.11 -0.04 3.06 3.41 1deoA1 TYR 177 HB3 0.45 -0.07 -0.09 -0.04 2.98 3.22 1deoA1 TYR 177 HD2 0.15 -0.02 -0.09 -0.04 7.15 7.14 1deoA1 TYR 177 HE2 0.18 0.04 -0.10 -0.04 6.85 6.93 1deoA1 GLU 178 H -0.01 0.49 -0.31 -0.55 8.60 8.23 1deoA1 GLU 178 HA -0.47 -0.04 0.34 -0.75 4.29 3.37 1deoA1 GLU 178 HB2 -1.39 0.04 0.10 -0.04 2.09 0.80 1deoA1 GLU 178 HB3 -0.36 0.15 0.12 -0.04 1.99 1.86 1deoA1 GLU 178 HG2 -0.31 0.02 -0.15 -0.04 2.34 1.86 1deoA1 GLU 178 HG3 -1.18 -0.08 0.02 -0.04 2.34 1.06 1deoA1 THR 179 H -0.00 0.35 -0.30 -0.55 8.28 7.78 1deoA1 THR 179 HA 0.01 0.08 0.46 -0.75 4.39 4.18 1deoA1 THR 179 HB 0.00 -0.05 0.08 -0.04 4.32 4.31 1deoA1 THR 179 HG23 -0.03 0.06 0.04 -0.04 1.22 1.25 1deoA1 LEU 180 H 0.12 0.42 -0.21 -0.55 8.37 8.16 1deoA1 LEU 180 HA -0.00 0.03 0.42 -0.75 4.35 4.04 1deoA1 LEU 180 HB2 0.11 0.06 0.08 -0.04 1.64 1.84 1deoA1 LEU 180 HB3 -0.04 -0.13 -0.00 -0.04 1.64 1.43 1deoA1 LEU 180 HG 0.14 0.27 0.01 -0.04 1.64 2.02 1deoA1 LEU 180 HD13 0.34 -0.04 -0.13 -0.04 0.93 1.06 1deoA1 LEU 180 HD23 0.07 -0.02 -0.04 -0.04 0.89 0.86 1deoA1 GLY 181 H 0.04 0.36 -0.33 -0.55 8.43 7.96 1deoA1 GLY 181 HA2 -0.59 0.08 0.31 -0.51 4.01 3.30 1deoA1 GLY 181 HA3 -0.40 0.13 0.58 -0.51 4.01 3.81 1deoA1 ASN 182 H -1.23 0.19 0.12 -0.55 8.53 7.06 1deoA1 ASN 182 HD22 -0.15 -0.06 -0.04 -0.04 7.74 7.45 1deoA1 ASN 182 HA -1.49 0.05 0.27 -0.75 4.76 2.84 1deoA1 ASN 182 HB2 -0.68 0.08 0.07 -0.04 2.88 2.30 1deoA1 ASN 182 HB3 -0.44 -0.03 0.16 -0.04 2.79 2.44 1deoA1 ASN 182 HD21 -0.06 0.03 -0.08 -0.04 7.03 6.89 1deoA1 ALA 183 H -0.37 0.12 -0.01 -0.55 8.40 7.60 1deoA1 ALA 183 HA -0.19 0.11 0.38 -0.75 4.34 3.89 1deoA1 ALA 183 HB3 -0.16 0.02 0.06 -0.04 1.41 1.29 1deoA1 THR 184 H -0.32 0.14 -0.25 -0.55 8.28 7.31 1deoA1 THR 184 HA -0.30 0.06 0.33 -0.75 4.39 3.72 1deoA1 THR 184 HB -0.29 0.15 -0.06 -0.04 4.32 4.07 1deoA1 THR 184 HG23 -0.37 -0.01 -0.17 -0.04 1.22 0.63 1deoA1 VAL 185 H -0.46 0.51 -0.22 -0.55 8.24 7.53 1deoA1 VAL 185 HA -0.63 0.02 0.36 -0.75 4.13 3.13 1deoA1 VAL 185 HB -0.23 0.08 0.01 -0.04 2.12 1.94 1deoA1 VAL 185 HG13 -0.17 -0.03 -0.11 -0.04 0.97 0.62 1deoA1 VAL 185 HG23 -0.01 0.03 -0.01 -0.04 0.95 0.92 1deoA1 ASN 186 H -0.22 0.53 -0.28 -0.55 8.53 8.01 1deoA1 ASN 186 HD21 -0.09 0.22 -0.05 -0.04 7.03 7.07 1deoA1 ASN 186 HD22 0.09 0.19 -0.07 -0.04 7.74 7.91 1deoA1 ASN 186 HA 0.11 -0.02 0.28 -0.75 4.76 4.38 1deoA1 ASN 186 HB2 -0.10 0.17 0.12 -0.04 2.88 3.03 1deoA1 ASN 186 HB3 -0.01 -0.00 -0.02 -0.04 2.79 2.72 1deoA1 SER 187 H -0.20 0.36 -0.47 -0.55 8.46 7.60 1deoA1 SER 187 HA -0.01 0.07 0.35 -0.75 4.49 4.14 1deoA1 SER 187 HB2 -0.05 -0.08 0.09 -0.04 3.95 3.88 1deoA1 SER 187 HB3 -0.12 0.08 0.11 -0.04 3.93 3.96 1deoA1 TYR 188 H -0.12 0.43 -0.49 -0.55 8.29 7.57 1deoA1 TYR 188 HA -0.14 -0.05 0.60 -0.75 4.56 4.21 1deoA1 TYR 188 HB2 -0.28 0.27 0.09 -0.04 3.06 3.09 1deoA1 TYR 188 HB3 -0.42 -0.20 0.15 -0.04 2.98 2.47 1deoA1 TYR 188 HD2 -0.12 -0.01 -0.10 -0.04 7.15 6.88 1deoA1 TYR 188 HE2 0.03 -0.01 -0.13 -0.04 6.85 6.69 1deoA1 PHE 189 H 0.20 0.43 -0.49 -0.55 8.34 7.93 1deoA1 PHE 189 HA 0.09 0.23 0.87 -0.75 4.62 5.05 1deoA1 PHE 189 HB2 0.04 0.04 0.16 -0.04 3.15 3.36 1deoA1 PHE 189 HB3 0.07 0.22 0.16 -0.04 3.06 3.47 1deoA1 PHE 189 HD2 0.03 0.10 -0.28 -0.04 7.28 7.09 1deoA1 PHE 189 HE2 -0.10 0.03 -0.21 -0.04 7.38 7.06 1deoA1 PHE 189 HZ 0.17 0.07 -0.16 -0.04 7.32 7.35 1deoA1 PRO 190 HA 0.07 0.14 0.40 -0.51 4.44 4.54 1deoA1 PRO 190 HB2 0.04 0.03 -0.00 -0.04 2.28 2.32 1deoA1 PRO 190 HB3 0.04 0.04 0.08 -0.04 2.02 2.14 1deoA1 PRO 190 HG2 0.06 -0.02 0.01 -0.04 2.03 2.04 1deoA1 PRO 190 HG3 0.03 0.03 -0.02 -0.04 2.03 2.03 1deoA1 PRO 190 HD2 0.03 0.32 0.23 -0.04 3.68 4.22 1deoA1 PRO 190 HD3 0.01 0.09 -0.25 -0.04 3.65 3.47 1deoA1 ILE 191 H 0.13 0.06 -0.06 -0.55 8.25 7.82 1deoA1 ILE 191 HA 0.06 0.31 1.15 -0.75 4.18 4.95 1deoA1 ILE 191 HB 0.05 -0.03 0.06 -0.04 1.89 1.93 1deoA1 ILE 191 HG12 0.09 0.04 -0.05 -0.04 1.49 1.53 1deoA1 ILE 191 HG13 0.14 -0.09 -0.16 -0.04 1.21 1.06 1deoA1 ILE 191 HG23 0.04 0.01 -0.19 -0.04 0.93 0.75 1deoA1 ILE 191 HD13 0.03 0.00 -0.14 -0.04 0.88 0.73 1deoA1 ASP 192 H 0.17 0.19 0.09 -0.55 8.40 8.31 1deoA1 ASP 192 HA 0.02 0.18 0.40 -0.75 4.63 4.48 1deoA1 ASP 192 HB2 -0.01 -0.12 0.19 -0.04 2.71 2.73 1deoA1 ASP 192 HB3 0.07 0.27 0.07 -0.04 2.70 3.06 1deoA1 HIS 193 H -0.13 0.17 0.14 -0.55 8.41 8.04 1deoA1 HIS 193 HA -0.13 0.29 0.66 -0.75 4.63 4.70 1deoA1 HIS 193 HB2 -0.19 0.00 0.22 -0.04 3.26 3.26 1deoA1 HIS 193 HB3 -0.07 0.08 0.09 -0.04 3.20 3.26 1deoA1 HIS 193 HD2 0.00 -0.03 -0.29 -0.04 6.97 6.61 1deoA1 HIS 193 HE1 0.01 0.02 0.00 -0.04 7.75 7.74 1deoA1 THR 194 H 0.21 -0.00 -0.37 -0.55 8.28 7.57 1deoA1 THR 194 HA 0.15 0.24 1.06 -0.75 4.39 5.08 1deoA1 THR 194 HB -0.37 -0.02 0.02 -0.04 4.32 3.91 1deoA1 THR 194 HG23 -0.51 -0.01 -0.20 -0.04 1.22 0.46 1deoA1 HIS 195 H 0.01 -0.01 -0.00 -0.55 8.41 7.86 1deoA1 HIS 195 HA 0.06 0.08 0.79 -0.75 4.63 4.81 1deoA1 HIS 195 HB2 0.07 0.05 0.05 -0.04 3.26 3.39 1deoA1 HIS 195 HB3 0.03 0.00 -0.03 -0.04 3.20 3.16 1deoA1 HIS 195 HD2 0.01 0.03 -0.28 -0.04 6.97 6.69 1deoA1 HIS 195 HE1 0.05 0.05 -0.02 -0.04 7.75 7.78 1deoA1 THR 196 H 0.04 0.10 0.24 -0.55 8.28 8.11 1deoA1 THR 196 HA -0.41 0.41 0.65 -0.75 4.39 4.30 1deoA1 THR 196 HB -0.22 -0.10 -0.00 -0.04 4.32 3.96 1deoA1 THR 196 HG23 -0.26 0.02 -0.07 -0.04 1.22 0.87 1deoA1 SER 197 H -0.16 0.53 0.41 -0.55 8.46 8.69 1deoA1 SER 197 HA -0.01 0.24 0.57 -0.75 4.49 4.53 1deoA1 SER 197 HB2 0.00 0.06 0.23 -0.04 3.95 4.19 1deoA1 SER 197 HB3 0.00 0.18 0.19 -0.04 3.93 4.26 1deoA1 PRO 198 HA -0.04 0.06 0.36 -0.51 4.44 4.31 1deoA1 PRO 198 HB2 0.01 0.02 0.08 -0.04 2.28 2.35 1deoA1 PRO 198 HB3 0.13 0.05 0.05 -0.04 2.02 2.20 1deoA1 PRO 198 HG2 0.05 0.07 0.06 -0.04 2.03 2.18 1deoA1 PRO 198 HG3 0.08 0.02 -0.04 -0.04 2.03 2.05 1deoA1 PRO 198 HD2 0.01 0.10 0.26 -0.04 3.68 4.01 1deoA1 PRO 198 HD3 0.02 0.48 0.32 -0.04 3.65 4.43 1deoA1 ALA 199 H -0.08 0.19 -0.19 -0.55 8.40 7.77 1deoA1 ALA 199 HA -0.18 0.11 0.41 -0.75 4.34 3.93 1deoA1 ALA 199 HB3 -0.00 0.04 0.02 -0.04 1.41 1.42 1deoA1 GLY 200 H -0.32 0.12 -0.22 -0.55 8.43 7.47 1deoA1 GLY 200 HA2 -1.25 0.08 0.46 -0.51 4.01 2.79 1deoA1 GLY 200 HA3 -0.56 0.10 0.34 -0.51 4.01 3.38 1deoA1 ALA 201 H -0.27 0.54 -0.32 -0.55 8.40 7.81 1deoA1 ALA 201 HA -0.01 -0.02 0.31 -0.75 4.34 3.86 1deoA1 ALA 201 HB3 -0.07 0.08 -0.26 -0.04 1.41 1.11 1deoA1 GLU 202 H -0.53 0.45 -0.29 -0.55 8.60 7.68 1deoA1 GLU 202 HA -0.25 0.04 0.44 -0.75 4.29 3.77 1deoA1 GLU 202 HB2 -0.46 0.03 0.10 -0.04 2.09 1.72 1deoA1 GLU 202 HB3 -0.27 0.14 0.19 -0.04 1.99 2.01 1deoA1 GLU 202 HG2 -0.00 0.00 -0.03 -0.04 2.34 2.27 1deoA1 GLU 202 HG3 -0.01 -0.01 -0.29 -0.04 2.34 1.99 1deoA1 VAL 203 H -0.25 0.52 -0.15 -0.55 8.24 7.81 1deoA1 VAL 203 HA -0.05 0.03 0.41 -0.75 4.13 3.76 1deoA1 VAL 203 HB -0.25 0.11 0.16 -0.04 2.12 2.10 1deoA1 VAL 203 HG13 0.10 -0.01 -0.14 -0.04 0.97 0.87 1deoA1 VAL 203 HG23 -0.08 0.04 0.02 -0.04 0.95 0.90 1deoA1 VAL 204 H -0.12 0.59 -0.23 -0.55 8.24 7.93 1deoA1 VAL 204 HA -0.17 0.01 0.44 -0.75 4.13 3.66 1deoA1 VAL 204 HB 0.01 0.09 0.16 -0.04 2.12 2.34 1deoA1 VAL 204 HG13 -0.39 -0.03 -0.08 -0.04 0.97 0.43 1deoA1 VAL 204 HG23 -0.06 0.06 0.02 -0.04 0.95 0.93 1deoA1 ALA 205 H 0.02 0.58 -0.18 -0.55 8.40 8.28 1deoA1 ALA 205 HA -0.08 -0.05 0.42 -0.75 4.34 3.88 1deoA1 ALA 205 HB3 0.35 0.06 0.07 -0.04 1.41 1.84 1deoA1 GLU 206 H -0.07 0.63 -0.12 -0.55 8.60 8.49 1deoA1 GLU 206 HA -0.64 0.05 0.36 -0.75 4.29 3.30 1deoA1 GLU 206 HB2 -0.08 0.10 0.13 -0.04 2.09 2.20 1deoA1 GLU 206 HB3 -0.10 -0.05 0.01 -0.04 1.99 1.81 1deoA1 GLU 206 HG2 0.03 -0.00 0.02 -0.04 2.34 2.34 1deoA1 GLU 206 HG3 0.03 0.18 0.07 -0.04 2.34 2.58 1deoA1 ALA 207 H -0.15 0.51 -0.31 -0.55 8.40 7.90 1deoA1 ALA 207 HA -0.11 0.08 0.40 -0.75 4.34 3.95 1deoA1 ALA 207 HB3 -0.06 0.02 -0.06 -0.04 1.41 1.27 1deoA1 PHE 208 H -0.25 0.44 -0.35 -0.55 8.34 7.63 1deoA1 PHE 208 HA -0.66 -0.06 0.41 -0.75 4.62 3.55 1deoA1 PHE 208 HB2 -1.89 -0.01 0.08 -0.04 3.15 1.28 1deoA1 PHE 208 HB3 -0.70 0.24 0.12 -0.04 3.06 2.68 1deoA1 PHE 208 HD2 -0.65 0.02 -0.15 -0.04 7.28 6.47 1deoA1 PHE 208 HE2 -0.05 -0.00 -0.12 -0.04 7.38 7.16 1deoA1 PHE 208 HZ 0.02 0.01 -0.12 -0.04 7.32 7.18 1deoA1 LEU 209 H -0.36 0.50 -0.20 -0.55 8.37 7.77 1deoA1 LEU 209 HA -0.36 -0.01 0.38 -0.75 4.35 3.60 1deoA1 LEU 209 HB2 -1.20 0.12 0.10 -0.04 1.64 0.61 1deoA1 LEU 209 HB3 -0.54 0.03 0.01 -0.04 1.64 1.10 1deoA1 LEU 209 HG -0.11 0.10 0.01 -0.04 1.64 1.60 1deoA1 LEU 209 HD13 -0.18 0.01 -0.05 -0.04 0.93 0.67 1deoA1 LEU 209 HD23 0.05 -0.02 -0.09 -0.04 0.89 0.79 1deoA1 LYS 210 H -0.48 0.51 -0.27 -0.55 8.42 7.62 1deoA1 LYS 210 HA -0.12 0.08 0.33 -0.75 4.32 3.86 1deoA1 LYS 210 HB2 -0.11 0.11 0.04 -0.04 1.87 1.86 1deoA1 LYS 210 HB3 -0.13 0.02 0.08 -0.04 1.79 1.72 1deoA1 LYS 210 HG2 0.14 0.02 -0.14 -0.04 1.46 1.43 1deoA1 LYS 210 HG3 0.07 -0.13 -0.26 -0.04 1.46 1.10 1deoA1 LYS 210 HD2 0.07 -0.08 -0.05 -0.04 1.69 1.59 1deoA1 LYS 210 HD3 0.12 0.12 -0.21 -0.04 1.68 1.67 1deoA1 LYS 210 HE2 0.08 -0.07 -0.82 -0.04 2.99 2.14 1deoA1 LYS 210 HE3 0.08 -0.18 -0.33 -0.04 2.99 2.52 1deoA1 ALA 211 H -0.62 0.46 -0.31 -0.55 8.40 7.38 1deoA1 ALA 211 HA -1.56 -0.02 0.39 -0.75 4.34 2.40 1deoA1 ALA 211 HB3 -0.87 0.02 0.06 -0.04 1.41 0.57 1deoA1 VAL 212 H -0.61 0.51 -0.23 -0.55 8.24 7.36 1deoA1 VAL 212 HA -0.34 -0.08 0.36 -0.75 4.13 3.31 1deoA1 VAL 212 HB -0.35 0.18 0.13 -0.04 2.12 2.04 1deoA1 VAL 212 HG13 -0.14 -0.00 -0.24 -0.04 0.97 0.54 1deoA1 VAL 212 HG23 -0.65 0.00 -0.07 -0.04 0.95 0.20 1deoA1 VAL 213 H -0.22 0.57 -0.15 -0.55 8.24 7.90 1deoA1 VAL 213 HA -0.07 0.04 0.40 -0.75 4.13 3.74 1deoA1 VAL 213 HB -0.05 0.10 0.15 -0.04 2.12 2.28 1deoA1 VAL 213 HG13 -0.00 -0.00 -0.04 -0.04 0.97 0.89 1deoA1 VAL 213 HG23 0.01 0.06 0.07 -0.04 0.95 1.04 1deoA1 CYS 214 H -0.17 0.51 -0.13 -0.55 8.50 8.16 1deoA1 CYS 214 HA -0.02 0.07 0.39 -0.75 4.58 4.27 1deoA1 CYS 214 HB2 -0.13 0.03 0.15 -0.04 2.97 2.98 1deoA1 CYS 214 HB3 0.08 -0.11 0.05 -0.04 2.97 2.94 1deoA1 THR 215 H -0.15 0.41 -0.21 -0.55 8.28 7.78 1deoA1 THR 215 HA -0.01 0.16 0.79 -0.75 4.39 4.57 1deoA1 THR 215 HB -0.02 -0.03 0.15 -0.04 4.32 4.38 1deoA1 THR 215 HG23 -0.09 0.04 0.07 -0.04 1.22 1.20 1deoA1 GLY 216 H -0.07 0.31 -0.23 -0.55 8.43 7.89 1deoA1 GLY 216 HA2 -0.03 0.06 0.30 -0.51 4.01 3.83 1deoA1 GLY 216 HA3 -0.01 0.05 0.50 -0.51 4.01 4.04 1deoA1 THR 217 H -0.08 0.32 0.02 -0.55 8.28 7.99 1deoA1 THR 217 HA -0.00 0.09 0.37 -0.75 4.39 4.09 1deoA1 THR 217 HB -0.12 -0.06 0.01 -0.04 4.32 4.12 1deoA1 THR 217 HG23 0.00 -0.05 -0.06 -0.04 1.22 1.07 1deoA1 SER 218 H 0.07 0.14 0.15 -0.55 8.46 8.28 1deoA1 SER 218 HA 0.08 0.16 0.29 -0.75 4.49 4.26 1deoA1 SER 218 HB2 0.21 0.07 0.05 -0.04 3.95 4.23 1deoA1 SER 218 HB3 0.11 0.06 0.13 -0.04 3.93 4.20 1deoA1 LEU 219 H 0.03 0.03 -0.44 -0.55 8.37 7.44 1deoA1 LEU 219 HA -0.46 0.11 0.31 -0.75 4.35 3.56 1deoA1 LEU 219 HB2 -0.12 -0.03 -0.04 -0.04 1.64 1.41 1deoA1 LEU 219 HB3 -0.10 0.01 -0.16 -0.04 1.64 1.35 1deoA1 LEU 219 HG -0.16 0.02 -0.11 -0.04 1.64 1.36 1deoA1 LEU 219 HD13 -0.63 0.01 -0.07 -0.04 0.93 0.19 1deoA1 LEU 219 HD23 0.11 -0.01 -0.14 -0.04 0.89 0.81 1deoA1 LYS 220 H -0.03 0.47 -0.56 -0.55 8.42 7.75 1deoA1 LYS 220 HA -0.03 -0.01 0.32 -0.75 4.32 3.84 1deoA1 LYS 220 HB2 -0.02 0.42 -0.00 -0.04 1.87 2.23 1deoA1 LYS 220 HB3 0.01 0.01 -0.12 -0.04 1.79 1.64 1deoA1 LYS 220 HG2 -0.00 -0.01 -0.07 -0.04 1.46 1.34 1deoA1 LYS 220 HG3 -0.03 -0.05 -0.03 -0.04 1.46 1.31 1deoA1 LYS 220 HD2 -0.01 0.04 -0.12 -0.04 1.69 1.56 1deoA1 LYS 220 HD3 0.00 -0.01 -0.09 -0.04 1.68 1.54 1deoA1 LYS 220 HE2 -0.00 -0.01 -0.00 -0.04 2.99 2.93 1deoA1 LYS 220 HE3 -0.00 -0.04 -0.01 -0.04 2.99 2.90 1deoA1 SER 221 H 0.03 0.44 -0.39 -0.55 8.46 7.98 1deoA1 SER 221 HA 0.03 0.06 0.37 -0.75 4.49 4.20 1deoA1 SER 221 HB2 0.12 0.01 -0.01 -0.04 3.95 4.04 1deoA1 SER 221 HB3 0.07 -0.02 0.03 -0.04 3.93 3.98 1deoA1 VAL 222 H -0.04 0.41 -0.28 -0.55 8.24 7.79 1deoA1 VAL 222 HA 0.02 0.27 0.93 -0.75 4.13 4.60 1deoA1 VAL 222 HB -0.01 -0.21 0.12 -0.04 2.12 1.98 1deoA1 VAL 222 HG13 0.08 0.02 -0.16 -0.04 0.97 0.86 1deoA1 VAL 222 HG23 -0.19 -0.00 -0.05 -0.04 0.95 0.67 1deoA1 LEU 223 H 0.00 0.30 -0.22 -0.55 8.37 7.91 1deoA1 LEU 223 HA 0.07 0.16 0.68 -0.75 4.35 4.50 1deoA1 LEU 223 HB2 0.02 0.08 0.16 -0.04 1.64 1.85 1deoA1 LEU 223 HB3 0.05 -0.03 -0.09 -0.04 1.64 1.54 1deoA1 LEU 223 HG 0.13 0.05 0.11 -0.04 1.64 1.89 1deoA1 LEU 223 HD13 0.01 -0.03 -0.11 -0.04 0.93 0.76 1deoA1 LEU 223 HD23 0.05 -0.01 -0.00 -0.04 0.89 0.88 1deoA1 THR 224 H 0.13 0.69 0.31 -0.55 8.28 8.85 1deoA1 THR 224 HA 0.05 0.14 0.50 -0.75 4.39 4.33 1deoA1 THR 224 HB 0.05 -0.06 0.03 -0.04 4.32 4.30 1deoA1 THR 224 HG23 0.05 0.02 -0.29 -0.04 1.22 0.95 1deoA1 THR 225 H 0.11 0.20 0.01 -0.55 8.28 8.06 1deoA1 THR 225 HA -0.02 0.13 0.52 -0.75 4.39 4.27 1deoA1 THR 225 HB 0.01 0.16 -0.14 -0.04 4.32 4.30 1deoA1 THR 225 HG23 -0.00 0.01 -0.10 -0.04 1.22 1.08 1deoA1 THR 226 H -0.11 0.16 0.09 -0.55 8.28 7.88 1deoA1 THR 226 HA 0.06 0.24 0.78 -0.75 4.39 4.71 1deoA1 THR 226 HB 0.01 0.01 0.15 -0.04 4.32 4.45 1deoA1 THR 226 HG23 0.01 0.02 -0.16 -0.04 1.22 1.05 1deoA1 SER 227 H -0.44 0.05 -0.10 -0.55 8.46 7.42 1deoA1 SER 227 HA -0.21 0.15 0.61 -0.75 4.49 4.28 1deoA1 SER 227 HB2 -0.17 -0.01 0.07 -0.04 3.95 3.80 1deoA1 SER 227 HB3 -0.29 0.00 0.17 -0.04 3.93 3.76 1deoA1 PHE 228 H -0.11 0.45 0.18 -0.55 8.34 8.30 1deoA1 PHE 228 HA -0.06 0.05 0.66 -0.75 4.62 4.52 1deoA1 PHE 228 HB2 -0.08 0.04 -0.06 -0.04 3.15 3.00 1deoA1 PHE 228 HB3 -0.09 0.02 -0.04 -0.04 3.06 2.92 1deoA1 PHE 228 HD2 -0.16 0.00 -0.15 -0.04 7.28 6.93 1deoA1 PHE 228 HE2 -0.59 0.09 -0.08 -0.04 7.38 6.75 1deoA1 PHE 228 HZ -0.59 0.01 -0.08 -0.04 7.32 6.63 1deoA1 GLU 229 H 0.11 0.05 0.06 -0.55 8.60 8.28 1deoA1 GLU 229 HA 0.04 0.13 0.49 -0.75 4.29 4.20 1deoA1 GLU 229 HB2 0.04 -0.06 0.10 -0.04 2.09 2.13 1deoA1 GLU 229 HB3 0.04 0.01 0.08 -0.04 1.99 2.07 1deoA1 GLU 229 HG2 0.07 -0.02 0.05 -0.04 2.34 2.40 1deoA1 GLU 229 HG3 0.06 0.01 -0.16 -0.04 2.34 2.22 1deoA1 GLY 230 H 0.03 0.05 0.14 -0.55 8.43 8.10 1deoA1 GLY 230 HA2 0.02 -0.01 0.32 -0.51 4.01 3.83 1deoA1 GLY 230 HA3 0.04 0.18 0.74 -0.51 4.01 4.46 1deoA1 THR 231 H 0.01 0.17 0.11 -0.55 8.28 8.03 1deoA1 THR 231 HA 0.04 0.20 0.82 -0.75 4.39 4.69 1deoA1 THR 231 HB 0.00 -0.03 -0.16 -0.04 4.32 4.09 1deoA1 THR 231 HG23 -0.03 0.03 -0.14 -0.04 1.22 1.04 1deoA1 CYS 232 H 0.04 0.12 0.11 -0.55 8.50 8.22 1deoA1 CYS 232 HA 0.24 0.01 0.59 -0.75 4.58 4.66 1deoA1 CYS 232 HB2 0.05 0.00 0.15 -0.04 2.97 3.13 1deoA1 CYS 232 HB3 0.09 0.02 0.08 -0.04 2.97 3.12 1deoA1 LEU 233 H 0.16 0.08 0.08 -0.55 8.37 8.14 1deoA1 LEU 233 HA -0.12 0.01 0.14 -0.75 4.35 3.62 1deoA1 LEU 233 HB2 -0.06 0.25 0.36 -0.04 1.64 2.15 1deoA1 LEU 233 HB3 -0.06 -0.04 0.07 -0.04 1.64 1.56 1deoA1 LEU 233 HG 0.01 0.07 -0.40 -0.04 1.64 1.28 1deoA1 LEU 233 HD13 0.00 -0.00 -0.02 -0.04 0.93 0.86 1deoA1 LEU 233 HD23 0.05 -0.02 -0.07 -0.04 0.89 0.82