============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 27 rings ring int. center anis. iso. PHE 7 1.000 85.158 -37.972 33.402 -99.200 -91.000 PHE 45 1.000 101.396 -15.675 28.584 -99.200 -91.000 TYR 54 0.840 103.336 -13.272 33.587 -99.200 -91.000 TYR 55 0.840 97.062 -14.546 39.396 -99.200 -91.000 TRP 58 1.040 86.261 -18.810 36.398 -99.200 -91.000 TRP6 58 1.020 86.329 -21.157 36.192 -99.200 -91.000 TYR 62 0.840 75.957 -20.356 43.449 -99.200 -91.000 TYR 68 0.840 71.436 -23.106 41.775 -99.200 -91.000 TYR 70 0.840 78.027 -19.668 34.180 -99.200 -91.000 HIS 80 0.900 76.285 -37.833 42.561 -99.200 -91.000 HIS 82 0.900 81.473 -38.713 33.773 -99.200 -91.000 TYR 87 0.840 74.589 -40.087 49.453 -99.200 -91.000 TYR 91 0.840 74.604 -37.234 54.708 -99.200 -91.000 PHE 96 1.000 82.087 -26.074 55.673 -99.200 -91.000 TYR 103 0.840 76.418 -17.544 56.603 -99.200 -91.000 TYR 119 0.840 102.081 17.216 54.182 -99.200 -91.000 PHE 121 1.000 93.122 17.460 53.194 -99.200 -91.000 TYR 124 0.840 88.623 9.590 59.104 -99.200 -91.000 TYR 128 0.840 86.354 -2.450 50.965 -99.200 -91.000 PHE 140 1.000 94.152 -16.330 46.754 -99.200 -91.000 HIS 147 0.900 81.148 -0.932 43.973 -99.200 -91.000 TYR 150 0.840 82.031 -2.593 48.030 -99.200 -91.000 TYR 155 0.840 90.155 -13.809 44.317 -99.200 -91.000 TYR 180 0.840 93.219 -26.163 36.844 -99.200 -91.000 PHE 194 1.000 80.680 -19.625 45.019 -99.200 -91.000 HIS 201 0.900 76.932 -15.748 47.272 -99.200 -91.000 PHE 208 1.000 74.757 -27.850 42.851 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dvyB1 VAL 7 HA -0.02 -0.14 0.23 -0.75 4.13 3.44 2dvyB1 VAL 7 HB -0.02 -0.03 0.05 -0.04 2.12 2.07 2dvyB1 VAL 7 HG13 -0.04 0.01 0.02 -0.04 0.97 0.91 2dvyB1 VAL 7 HG23 -0.03 0.05 -0.06 -0.04 0.95 0.88 2dvyB1 GLU 8 H -0.01 0.01 0.08 -0.55 8.60 8.13 2dvyB1 GLU 8 HA -0.02 0.05 0.43 -0.75 4.29 3.99 2dvyB1 GLU 8 HB2 0.03 0.05 0.00 -0.04 2.09 2.14 2dvyB1 GLU 8 HB3 0.14 -0.09 0.18 -0.04 1.99 2.19 2dvyB1 GLU 8 HG2 0.01 -0.03 0.11 -0.04 2.34 2.39 2dvyB1 GLU 8 HG3 0.02 0.00 0.05 -0.04 2.34 2.38 2dvyB1 ALA 9 H -0.10 0.01 0.19 -0.55 8.40 7.96 2dvyB1 ALA 9 HA -0.19 0.35 0.78 -0.75 4.34 4.53 2dvyB1 ALA 9 HB3 -0.45 -0.03 0.03 -0.04 1.41 0.92 2dvyB1 SER 10 H -0.07 0.45 0.24 -0.55 8.46 8.53 2dvyB1 SER 10 HA 0.01 0.17 1.01 -0.75 4.49 4.93 2dvyB1 SER 10 HB2 0.01 0.02 0.02 -0.04 3.95 3.96 2dvyB1 SER 10 HB3 -0.01 0.07 -0.02 -0.04 3.93 3.92 2dvyB1 VAL 11 H 0.05 0.17 0.07 -0.55 8.24 7.97 2dvyB1 VAL 11 HA 0.05 0.21 0.88 -0.75 4.13 4.52 2dvyB1 VAL 11 HB 0.09 -0.05 0.12 -0.04 2.12 2.24 2dvyB1 VAL 11 HG13 0.09 0.01 -0.21 -0.04 0.97 0.82 2dvyB1 VAL 11 HG23 0.13 -0.01 -0.08 -0.04 0.95 0.95 2dvyB1 SER 12 H 0.03 0.84 0.43 -0.55 8.46 9.21 2dvyB1 SER 12 HA 0.06 0.18 0.93 -0.75 4.49 4.91 2dvyB1 SER 12 HB2 0.05 -0.04 0.10 -0.04 3.95 4.02 2dvyB1 SER 12 HB3 0.03 0.01 -0.16 -0.04 3.93 3.77 2dvyB1 PHE 13 H 0.13 0.22 0.18 -0.55 8.34 8.32 2dvyB1 PHE 13 HA -0.09 0.21 1.03 -0.75 4.62 5.01 2dvyB1 PHE 13 HB2 -0.34 0.05 -0.02 -0.04 3.15 2.80 2dvyB1 PHE 13 HB3 -0.15 -0.02 0.13 -0.04 3.06 2.98 2dvyB1 PHE 13 HD2 -0.19 0.03 -0.22 -0.04 7.28 6.86 2dvyB1 PHE 13 HE2 0.04 -0.03 -0.11 -0.04 7.38 7.24 2dvyB1 PHE 13 HZ 0.09 0.06 -0.01 -0.04 7.32 7.42 2dvyB1 GLU 14 H -0.66 0.65 0.17 -0.55 8.60 8.22 2dvyB1 GLU 14 HA -0.02 0.09 0.83 -0.75 4.29 4.43 2dvyB1 GLU 14 HB2 -0.14 0.01 0.00 -0.04 2.09 1.92 2dvyB1 GLU 14 HB3 -0.07 0.02 -0.04 -0.04 1.99 1.86 2dvyB1 GLU 14 HG2 0.00 0.04 -0.01 -0.04 2.34 2.33 2dvyB1 GLU 14 HG3 -0.03 -0.06 -0.59 -0.04 2.34 1.62 2dvyB1 ASN 15 H 0.05 0.15 0.08 -0.55 8.53 8.27 2dvyB1 ASN 15 HA 0.09 0.01 0.37 -0.75 4.76 4.47 2dvyB1 ASN 15 HB2 -0.06 0.13 0.05 -0.04 2.88 2.95 2dvyB1 ASN 15 HB3 -0.00 0.02 0.11 -0.04 2.79 2.88 2dvyB1 ASN 15 HD21 -0.01 0.01 -0.06 -0.04 7.03 6.93 2dvyB1 ASN 15 HD22 -0.03 0.05 -0.11 -0.04 7.74 7.61 2dvyB1 GLY 16 H 0.24 0.05 -0.05 -0.55 8.43 8.13 2dvyB1 GLY 16 HA2 0.45 0.03 0.28 -0.51 4.01 4.26 2dvyB1 GLY 16 HA3 0.08 0.08 0.40 -0.51 4.01 4.07 2dvyB1 LYS 17 H -0.91 0.13 -0.34 -0.55 8.42 6.74 2dvyB1 LYS 17 HA -0.17 0.09 0.67 -0.75 4.32 4.16 2dvyB1 LYS 17 HB2 -0.23 0.08 -0.11 -0.04 1.87 1.57 2dvyB1 LYS 17 HB3 -0.17 -0.01 -0.04 -0.04 1.79 1.53 2dvyB1 LYS 17 HG2 -0.08 0.03 -0.01 -0.04 1.46 1.36 2dvyB1 LYS 17 HG3 -0.11 0.07 -0.62 -0.04 1.46 0.76 2dvyB1 LYS 17 HD2 -0.10 -0.06 -0.06 -0.04 1.69 1.43 2dvyB1 LYS 17 HD3 -0.06 -0.03 -0.04 -0.04 1.68 1.51 2dvyB1 LYS 17 HE2 -0.09 0.14 -0.03 -0.04 2.99 2.97 2dvyB1 LYS 17 HE3 -0.13 -0.03 -0.08 -0.04 2.99 2.71 2dvyB1 ILE 18 H -0.12 0.19 0.14 -0.55 8.25 7.92 2dvyB1 ILE 18 HA -0.13 0.13 0.71 -0.75 4.18 4.15 2dvyB1 ILE 18 HB -0.02 0.03 0.18 -0.04 1.89 2.05 2dvyB1 ILE 18 HG12 0.06 -0.08 -0.02 -0.04 1.49 1.42 2dvyB1 ILE 18 HG13 0.07 0.01 -0.05 -0.04 1.21 1.21 2dvyB1 ILE 18 HG23 0.04 -0.01 -0.16 -0.04 0.93 0.77 2dvyB1 ILE 18 HD13 0.14 0.02 -0.24 -0.04 0.88 0.76 2dvyB1 VAL 19 H -0.10 0.64 0.39 -0.55 8.24 8.61 2dvyB1 VAL 19 HA -0.09 0.19 1.14 -0.75 4.13 4.62 2dvyB1 VAL 19 HB -0.07 -0.07 -0.09 -0.04 2.12 1.86 2dvyB1 VAL 19 HG13 -0.04 0.00 -0.21 -0.04 0.97 0.69 2dvyB1 VAL 19 HG23 -0.16 0.02 -0.19 -0.04 0.95 0.58 2dvyB1 VAL 20 H 0.03 0.71 0.38 -0.55 8.24 8.81 2dvyB1 VAL 20 HA 0.04 0.27 1.02 -0.75 4.13 4.71 2dvyB1 VAL 20 HB 0.25 0.02 0.02 -0.04 2.12 2.37 2dvyB1 VAL 20 HG13 -0.01 -0.02 -0.32 -0.04 0.97 0.58 2dvyB1 VAL 20 HG23 0.19 -0.03 -0.25 -0.04 0.95 0.82 2dvyB1 ARG 21 H -0.01 0.31 0.21 -0.55 8.46 8.42 2dvyB1 ARG 21 HA 0.01 0.44 1.17 -0.75 4.34 5.20 2dvyB1 ARG 21 HB2 -0.02 -0.08 0.18 -0.04 1.90 1.93 2dvyB1 ARG 21 HB3 -0.02 0.08 -0.06 -0.04 1.80 1.77 2dvyB1 ARG 21 HG2 0.00 0.03 -0.14 -0.04 1.67 1.52 2dvyB1 ARG 21 HG3 0.00 -0.10 -0.26 -0.04 1.67 1.27 2dvyB1 ARG 21 HD2 -0.00 -0.01 -0.04 -0.04 3.22 3.13 2dvyB1 ARG 21 HD3 -0.00 0.03 -0.09 -0.04 3.22 3.12 2dvyB1 LEU 22 H -0.03 0.62 0.26 -0.55 8.37 8.68 2dvyB1 LEU 22 HA -0.19 0.22 0.98 -0.75 4.35 4.62 2dvyB1 LEU 22 HB2 -0.06 -0.01 -0.04 -0.04 1.64 1.49 2dvyB1 LEU 22 HB3 -0.17 -0.01 -0.06 -0.04 1.64 1.36 2dvyB1 LEU 22 HG -0.06 -0.02 -0.36 -0.04 1.64 1.15 2dvyB1 LEU 22 HD13 0.04 -0.00 -0.16 -0.04 0.93 0.77 2dvyB1 LEU 22 HD23 -0.69 0.03 -0.18 -0.04 0.89 0.01 2dvyB1 PRO 23 HA -0.05 0.12 0.35 -0.51 4.44 4.36 2dvyB1 PRO 23 HB2 -0.07 -0.13 0.22 -0.04 2.28 2.26 2dvyB1 PRO 23 HB3 -0.05 0.02 0.12 -0.04 2.02 2.07 2dvyB1 PRO 23 HG2 -0.13 0.25 0.15 -0.04 2.03 2.26 2dvyB1 PRO 23 HG3 -0.09 0.11 0.05 -0.04 2.03 2.06 2dvyB1 PRO 23 HD2 -0.23 0.03 0.16 -0.04 3.68 3.60 2dvyB1 PRO 23 HD3 -0.19 0.20 0.22 -0.04 3.65 3.84 2dvyB1 ILE 24 H -0.04 0.15 -0.03 -0.55 8.25 7.78 2dvyB1 ILE 24 HA 0.00 -0.08 0.23 -0.75 4.18 3.58 2dvyB1 ILE 24 HB 0.07 -0.09 0.10 -0.04 1.89 1.92 2dvyB1 ILE 24 HG12 0.03 0.57 0.09 -0.04 1.49 2.13 2dvyB1 ILE 24 HG13 0.06 -0.06 -0.19 -0.04 1.21 0.99 2dvyB1 ILE 24 HG23 -0.01 0.02 -0.37 -0.04 0.93 0.54 2dvyB1 ILE 24 HD13 0.13 -0.06 -0.04 -0.04 0.88 0.87 2dvyB1 THR 25 H -0.01 -0.10 -0.51 -0.55 8.28 7.12 2dvyB1 THR 25 HA 0.01 0.09 0.81 -0.75 4.39 4.54 2dvyB1 THR 25 HB 0.01 0.10 -0.20 -0.04 4.32 4.18 2dvyB1 THR 25 HG23 -0.01 0.00 -0.24 -0.04 1.22 0.94 2dvyB1 ARG 26 H -0.02 -0.05 -0.04 -0.55 8.46 7.80 2dvyB1 ARG 26 HA -0.01 0.22 0.86 -0.75 4.34 4.65 2dvyB1 ARG 26 HB2 -0.03 0.02 0.19 -0.04 1.90 2.05 2dvyB1 ARG 26 HB3 -0.02 0.04 0.08 -0.04 1.80 1.86 2dvyB1 ARG 26 HG2 -0.02 -0.10 -0.34 -0.04 1.67 1.17 2dvyB1 ARG 26 HG3 -0.02 0.05 -0.02 -0.04 1.67 1.63 2dvyB1 ARG 26 HD2 -0.01 0.21 0.10 -0.04 3.22 3.48 2dvyB1 ARG 26 HD3 -0.01 -0.02 -0.04 -0.04 3.22 3.11 2dvyB1 PRO 27 HA -0.01 -0.06 0.49 -0.51 4.44 4.34 2dvyB1 PRO 27 HB2 -0.01 0.03 0.13 -0.04 2.28 2.39 2dvyB1 PRO 27 HB3 -0.02 -0.01 0.06 -0.04 2.02 2.01 2dvyB1 PRO 27 HG2 -0.02 0.03 0.05 -0.04 2.03 2.05 2dvyB1 PRO 27 HG3 -0.01 0.00 0.05 -0.04 2.03 2.03 2dvyB1 PRO 27 HD2 -0.01 0.15 0.11 -0.04 3.68 3.88 2dvyB1 PRO 27 HD3 -0.01 0.15 -0.43 -0.04 3.65 3.32 2dvyB1 THR 28 H -0.01 0.23 0.20 -0.55 8.28 8.16 2dvyB1 THR 28 HA 0.00 0.15 0.71 -0.75 4.39 4.51 2dvyB1 THR 28 HB 0.02 -0.05 -0.01 -0.04 4.32 4.23 2dvyB1 THR 28 HG23 -0.00 0.04 -0.19 -0.04 1.22 1.02 2dvyB1 SER 29 H 0.02 0.23 0.08 -0.55 8.46 8.24 2dvyB1 SER 29 HA 0.02 0.06 0.32 -0.75 4.49 4.14 2dvyB1 SER 29 HB2 0.03 0.02 0.16 -0.04 3.95 4.11 2dvyB1 SER 29 HB3 0.02 0.00 0.13 -0.04 3.93 4.04 2dvyB1 LYS 30 H 0.05 0.40 -0.83 -0.55 8.42 7.49 2dvyB1 LYS 30 HA 0.17 0.20 0.87 -0.75 4.32 4.81 2dvyB1 LYS 30 HB2 0.08 -0.09 -0.17 -0.04 1.87 1.65 2dvyB1 LYS 30 HB3 0.11 0.03 -0.09 -0.04 1.79 1.80 2dvyB1 LYS 30 HG2 0.16 -0.07 -0.02 -0.04 1.46 1.48 2dvyB1 LYS 30 HG3 0.21 0.18 0.12 -0.04 1.46 1.94 2dvyB1 LYS 30 HD2 0.11 0.31 0.14 -0.04 1.69 2.21 2dvyB1 LYS 30 HD3 0.08 -0.11 -0.23 -0.04 1.68 1.37 2dvyB1 LYS 30 HE2 0.11 -0.06 -0.02 -0.04 2.99 2.98 2dvyB1 LYS 30 HE3 0.12 0.02 0.00 -0.04 2.99 3.10 2dvyB1 ILE 31 H 0.04 0.21 0.13 -0.55 8.25 8.08 2dvyB1 ILE 31 HA 0.14 0.18 0.87 -0.75 4.18 4.62 2dvyB1 ILE 31 HB -0.32 0.08 -0.19 -0.04 1.89 1.41 2dvyB1 ILE 31 HG12 -0.10 0.04 -0.04 -0.04 1.49 1.35 2dvyB1 ILE 31 HG13 -0.59 -0.03 -0.03 -0.04 1.21 0.52 2dvyB1 ILE 31 HG23 -0.13 -0.00 0.11 -0.04 0.93 0.87 2dvyB1 ILE 31 HD13 -0.12 0.01 -0.21 -0.04 0.88 0.52 2dvyB1 ARG 32 H 0.04 0.59 0.33 -0.55 8.46 8.87 2dvyB1 ARG 32 HA -0.02 0.15 0.98 -0.75 4.34 4.69 2dvyB1 ARG 32 HB2 -0.03 -0.02 0.16 -0.04 1.90 1.97 2dvyB1 ARG 32 HB3 -0.01 -0.07 -0.01 -0.04 1.80 1.68 2dvyB1 ARG 32 HG2 -0.04 -0.00 -0.09 -0.04 1.67 1.49 2dvyB1 ARG 32 HG3 -0.06 0.04 -0.18 -0.04 1.67 1.43 2dvyB1 ARG 32 HD2 0.01 0.01 -0.08 -0.04 3.22 3.11 2dvyB1 ARG 32 HD3 -0.03 0.00 -0.13 -0.04 3.22 3.02 2dvyB1 VAL 33 H -0.03 0.16 0.20 -0.55 8.24 8.02 2dvyB1 VAL 33 HA -0.11 0.18 1.06 -0.75 4.13 4.50 2dvyB1 VAL 33 HB 0.05 0.01 0.21 -0.04 2.12 2.35 2dvyB1 VAL 33 HG13 0.16 0.01 -0.10 -0.04 0.97 1.01 2dvyB1 VAL 33 HG23 0.05 -0.00 -0.01 -0.04 0.95 0.94 2dvyB1 LYS 34 H -0.43 0.79 0.42 -0.55 8.42 8.65 2dvyB1 LYS 34 HA -0.18 0.26 0.82 -0.75 4.32 4.47 2dvyB1 LYS 34 HB2 -0.91 -0.02 -0.11 -0.04 1.87 0.78 2dvyB1 LYS 34 HB3 -0.20 -0.09 -0.18 -0.04 1.79 1.28 2dvyB1 LYS 34 HG2 -0.13 0.04 -0.43 -0.04 1.46 0.89 2dvyB1 LYS 34 HG3 -0.22 -0.12 -0.68 -0.04 1.46 0.41 2dvyB1 LYS 34 HD2 -0.13 -0.05 -0.17 -0.04 1.69 1.30 2dvyB1 LYS 34 HD3 -0.07 0.15 -0.25 -0.04 1.68 1.47 2dvyB1 LYS 34 HE2 -0.07 -0.00 -0.17 -0.04 2.99 2.71 2dvyB1 LYS 34 HE3 -0.07 -0.04 -0.16 -0.04 2.99 2.67 2dvyB1 LYS 35 H -0.13 0.33 0.17 -0.55 8.42 8.24 2dvyB1 LYS 35 HA -0.10 0.44 0.55 -0.75 4.32 4.46 2dvyB1 LYS 35 HB2 -1.38 0.01 -0.13 -0.04 1.87 0.33 2dvyB1 LYS 35 HB3 -0.44 0.05 -0.18 -0.04 1.79 1.18 2dvyB1 LYS 35 HG2 -0.21 -0.08 -0.64 -0.04 1.46 0.49 2dvyB1 LYS 35 HG3 -0.39 0.01 -0.21 -0.04 1.46 0.82 2dvyB1 LYS 35 HD2 -0.11 -0.00 -0.15 -0.04 1.69 1.39 2dvyB1 LYS 35 HD3 -0.63 -0.03 -0.13 -0.04 1.68 0.86 2dvyB1 LYS 35 HE2 -0.25 0.04 -0.14 -0.04 2.99 2.61 2dvyB1 LYS 35 HE3 -0.11 -0.03 -0.10 -0.04 2.99 2.70 2dvyB1 ILE 36 H -0.02 0.30 0.13 -0.55 8.25 8.11 2dvyB1 ILE 36 HA -0.00 0.01 0.53 -0.75 4.18 3.97 2dvyB1 ILE 36 HB -0.03 0.01 0.12 -0.04 1.89 1.95 2dvyB1 ILE 36 HG12 -0.02 0.19 0.13 -0.04 1.49 1.75 2dvyB1 ILE 36 HG13 -0.13 0.04 0.01 -0.04 1.21 1.09 2dvyB1 ILE 36 HG23 -0.04 0.03 -0.28 -0.04 0.93 0.61 2dvyB1 ILE 36 HD13 -0.10 -0.02 -0.16 -0.04 0.88 0.56 2dvyB1 GLU 37 H -0.03 0.16 0.08 -0.55 8.60 8.27 2dvyB1 GLU 37 HA -0.02 0.16 0.64 -0.75 4.29 4.31 2dvyB1 GLU 37 HB2 -0.02 -0.03 0.14 -0.04 2.09 2.13 2dvyB1 GLU 37 HB3 -0.02 0.00 -0.03 -0.04 1.99 1.90 2dvyB1 GLU 37 HG2 -0.05 0.02 -0.09 -0.04 2.34 2.18 2dvyB1 GLU 37 HG3 -0.03 0.00 0.01 -0.04 2.34 2.28 2dvyB1 ASN 38 H -0.02 -0.02 -0.05 -0.55 8.53 7.89 2dvyB1 ASN 38 HA -0.01 0.16 0.51 -0.75 4.76 4.67 2dvyB1 ASN 38 HB2 -0.01 -0.12 0.02 -0.04 2.88 2.73 2dvyB1 ASN 38 HB3 -0.01 0.01 0.01 -0.04 2.79 2.76 2dvyB1 ASN 38 HD21 -0.00 -0.02 0.02 -0.04 7.03 6.99 2dvyB1 ASN 38 HD22 -0.00 -0.04 0.06 -0.04 7.74 7.71 2dvyB1 GLY 39 H -0.02 0.05 0.07 -0.55 8.43 7.99 2dvyB1 GLY 39 HA2 -0.02 0.21 0.73 -0.51 4.01 4.42 2dvyB1 GLY 39 HA3 -0.02 -0.03 0.41 -0.51 4.01 3.86 2dvyB1 VAL 40 H -0.03 0.09 0.14 -0.55 8.24 7.90 2dvyB1 VAL 40 HA -0.05 0.14 0.58 -0.75 4.13 4.04 2dvyB1 VAL 40 HB -0.04 -0.02 0.08 -0.04 2.12 2.10 2dvyB1 VAL 40 HG13 -0.04 0.04 -0.09 -0.04 0.97 0.83 2dvyB1 VAL 40 HG23 -0.05 0.01 0.03 -0.04 0.95 0.89 2dvyB1 GLY 41 H 0.04 0.08 0.06 -0.55 8.43 8.07 2dvyB1 GLY 41 HA2 0.03 0.18 0.42 -0.51 4.01 4.12 2dvyB1 GLY 41 HA3 0.16 -0.05 0.12 -0.51 4.01 3.74 2dvyB1 ILE 42 H -0.05 0.59 0.41 -0.55 8.25 8.65 2dvyB1 ILE 42 HA -0.04 0.19 0.95 -0.75 4.18 4.53 2dvyB1 ILE 42 HB -0.04 0.04 0.10 -0.04 1.89 1.94 2dvyB1 ILE 42 HG12 -0.05 -0.06 0.12 -0.04 1.49 1.45 2dvyB1 ILE 42 HG13 -0.07 0.05 0.02 -0.04 1.21 1.17 2dvyB1 ILE 42 HG23 -0.03 -0.01 -0.01 -0.04 0.93 0.84 2dvyB1 ILE 42 HD13 -0.03 -0.01 -0.02 -0.04 0.88 0.78 2dvyB1 PRO 43 HA -0.06 0.13 0.43 -0.51 4.44 4.43 2dvyB1 PRO 43 HB2 -0.03 -0.01 -0.01 -0.04 2.28 2.19 2dvyB1 PRO 43 HB3 -0.03 0.02 0.06 -0.04 2.02 2.03 2dvyB1 PRO 43 HG2 -0.03 0.03 0.06 -0.04 2.03 2.05 2dvyB1 PRO 43 HG3 -0.04 0.04 0.06 -0.04 2.03 2.05 2dvyB1 PRO 43 HD2 -0.04 0.09 0.18 -0.04 3.68 3.87 2dvyB1 PRO 43 HD3 -0.04 0.17 0.24 -0.04 3.65 3.98 2dvyB1 VAL 44 H -0.03 0.30 0.23 -0.55 8.24 8.19 2dvyB1 VAL 44 HA -0.01 0.14 0.89 -0.75 4.13 4.39 2dvyB1 VAL 44 HB 0.05 0.04 -0.05 -0.04 2.12 2.12 2dvyB1 VAL 44 HG13 0.18 -0.02 -0.29 -0.04 0.97 0.80 2dvyB1 VAL 44 HG23 -0.07 0.04 -0.32 -0.04 0.95 0.55 2dvyB1 SER 45 H -0.02 0.19 0.05 -0.55 8.46 8.13 2dvyB1 SER 45 HA -0.03 0.08 0.54 -0.75 4.49 4.33 2dvyB1 SER 45 HB2 -0.03 0.06 0.11 -0.04 3.95 4.05 2dvyB1 SER 45 HB3 -0.04 -0.02 0.25 -0.04 3.93 4.08 2dvyB1 THR 46 H -0.03 0.36 0.33 -0.55 8.28 8.39 2dvyB1 THR 46 HA -0.23 0.09 0.31 -0.75 4.39 3.81 2dvyB1 THR 46 HB -0.01 -0.05 0.22 -0.04 4.32 4.43 2dvyB1 THR 46 HG23 0.04 0.07 0.03 -0.04 1.22 1.32 2dvyB1 ARG 47 H -0.05 0.03 -0.13 -0.55 8.46 7.75 2dvyB1 ARG 47 HA -0.06 0.22 0.69 -0.75 4.34 4.43 2dvyB1 ARG 47 HB2 -0.03 -0.08 0.03 -0.04 1.90 1.77 2dvyB1 ARG 47 HB3 -0.03 0.01 0.12 -0.04 1.80 1.86 2dvyB1 ARG 47 HG2 -0.02 -0.12 0.04 -0.04 1.67 1.53 2dvyB1 ARG 47 HG3 -0.02 0.02 0.07 -0.04 1.67 1.70 2dvyB1 ARG 47 HD2 -0.02 0.02 -0.11 -0.04 3.22 3.06 2dvyB1 ARG 47 HD3 -0.01 0.15 -0.06 -0.04 3.22 3.26 2dvyB1 LYS 48 H -0.08 0.25 -0.41 -0.55 8.42 7.62 2dvyB1 LYS 48 HA -0.05 0.20 0.89 -0.75 4.32 4.60 2dvyB1 LYS 48 HB2 -0.04 -0.04 -0.01 -0.04 1.87 1.74 2dvyB1 LYS 48 HB3 -0.05 -0.04 0.20 -0.04 1.79 1.86 2dvyB1 LYS 48 HG2 -0.04 0.02 -0.21 -0.04 1.46 1.19 2dvyB1 LYS 48 HG3 -0.03 0.01 -0.03 -0.04 1.46 1.37 2dvyB1 LYS 48 HD2 -0.03 -0.03 0.02 -0.04 1.69 1.61 2dvyB1 LYS 48 HD3 -0.02 -0.01 -0.02 -0.04 1.68 1.59 2dvyB1 LYS 48 HE2 -0.02 0.02 -0.01 -0.04 2.99 2.93 2dvyB1 LYS 48 HE3 -0.02 -0.02 -0.01 -0.04 2.99 2.90 2dvyB1 LYS 49 H -0.08 0.17 0.13 -0.55 8.42 8.10 2dvyB1 LYS 49 HA -0.06 0.04 0.62 -0.75 4.32 4.17 2dvyB1 LYS 49 HB2 -0.03 -0.07 0.08 -0.04 1.87 1.81 2dvyB1 LYS 49 HB3 -0.05 -0.01 0.09 -0.04 1.79 1.78 2dvyB1 LYS 49 HG2 0.01 -0.07 -0.04 -0.04 1.46 1.32 2dvyB1 LYS 49 HG3 -0.03 0.25 -0.21 -0.04 1.46 1.42 2dvyB1 LYS 49 HD2 -0.03 -0.03 0.07 -0.04 1.69 1.66 2dvyB1 LYS 49 HD3 -0.02 -0.05 0.00 -0.04 1.68 1.58 2dvyB1 LYS 49 HE2 -0.00 -0.03 -0.01 -0.04 2.99 2.90 2dvyB1 LYS 49 HE3 0.01 -0.04 -0.02 -0.04 2.99 2.89 2dvyB1 SER 50 H -0.08 0.07 0.08 -0.55 8.46 7.98 2dvyB1 SER 50 HA -0.24 0.14 0.13 -0.75 4.49 3.76 2dvyB1 SER 50 HB2 -0.04 0.00 -0.25 -0.04 3.95 3.62 2dvyB1 SER 50 HB3 -0.06 -0.00 -0.07 -0.04 3.93 3.76 2dvyB1 PHE 51 H -0.19 0.62 0.19 -0.55 8.34 8.40 2dvyB1 PHE 51 HA -0.22 0.09 0.37 -0.75 4.62 4.10 2dvyB1 PHE 51 HB2 -0.12 0.01 0.07 -0.04 3.15 3.07 2dvyB1 PHE 51 HB3 -0.27 -0.01 -0.03 -0.04 3.06 2.70 2dvyB1 PHE 51 HD2 -0.24 0.09 0.01 -0.04 7.28 7.10 2dvyB1 PHE 51 HE2 0.06 -0.03 -0.05 -0.04 7.38 7.33 2dvyB1 PHE 51 HZ 0.01 0.01 0.01 -0.04 7.32 7.31 2dvyB1 PRO 52 HA -0.01 0.08 0.52 -0.51 4.44 4.52 2dvyB1 PRO 52 HB2 -0.04 -0.16 0.07 -0.04 2.28 2.10 2dvyB1 PRO 52 HB3 0.04 0.00 0.08 -0.04 2.02 2.11 2dvyB1 PRO 52 HG2 0.21 0.03 -0.00 -0.04 2.03 2.23 2dvyB1 PRO 52 HG3 0.08 0.14 0.03 -0.04 2.03 2.24 2dvyB1 PRO 52 HD2 -0.85 0.05 0.16 -0.04 3.68 3.00 2dvyB1 PRO 52 HD3 -0.21 0.24 0.17 -0.04 3.65 3.81 2dvyB1 SER 53 H -0.00 0.16 0.19 -0.55 8.46 8.27 2dvyB1 SER 53 HA -0.02 0.25 1.04 -0.75 4.49 5.00 2dvyB1 SER 53 HB2 -0.00 0.03 0.16 -0.04 3.95 4.10 2dvyB1 SER 53 HB3 -0.00 0.05 -0.03 -0.04 3.93 3.90 2dvyB1 ASP 54 H 0.01 -0.06 -0.11 -0.55 8.40 7.70 2dvyB1 ASP 54 HA 0.01 0.33 0.91 -0.75 4.63 5.12 2dvyB1 ASP 54 HB2 0.01 0.01 0.20 -0.04 2.71 2.90 2dvyB1 ASP 54 HB3 0.01 0.07 0.03 -0.04 2.70 2.78 2dvyB1 GLU 55 H 0.02 0.18 0.10 -0.55 8.60 8.36 2dvyB1 GLU 55 HA 0.03 0.19 0.37 -0.75 4.29 4.12 2dvyB1 GLU 55 HB2 0.02 0.05 0.19 -0.04 2.09 2.31 2dvyB1 GLU 55 HB3 0.02 0.02 0.11 -0.04 1.99 2.10 2dvyB1 GLU 55 HG2 0.03 0.03 -0.07 -0.04 2.34 2.29 2dvyB1 GLU 55 HG3 0.02 0.04 0.04 -0.04 2.34 2.41 2dvyB1 ASN 56 H 0.05 0.04 -0.71 -0.55 8.53 7.36 2dvyB1 ASN 56 HA 0.12 0.23 0.70 -0.75 4.76 5.05 2dvyB1 ASN 56 HB2 0.10 -0.08 0.03 -0.04 2.88 2.90 2dvyB1 ASN 56 HB3 0.31 0.06 -0.02 -0.04 2.79 3.10 2dvyB1 ASN 56 HD21 0.05 0.06 -0.04 -0.04 7.03 7.06 2dvyB1 ASN 56 HD22 0.06 -0.13 -0.04 -0.04 7.74 7.58 2dvyB1 LEU 57 H 0.02 0.22 0.01 -0.55 8.37 8.07 2dvyB1 LEU 57 HA -0.12 0.03 0.39 -0.75 4.35 3.90 2dvyB1 LEU 57 HB2 -0.08 0.25 0.19 -0.04 1.64 1.96 2dvyB1 LEU 57 HB3 -0.01 0.05 0.04 -0.04 1.64 1.67 2dvyB1 LEU 57 HG -0.03 -0.04 -0.13 -0.04 1.64 1.41 2dvyB1 LEU 57 HD13 -0.19 -0.01 0.07 -0.04 0.93 0.77 2dvyB1 LEU 57 HD23 -0.05 0.01 -0.00 -0.04 0.89 0.81 2dvyB1 ARG 58 H 0.09 0.07 -1.12 -0.55 8.46 6.95 2dvyB1 ARG 58 HA 0.08 0.11 0.60 -0.75 4.34 4.38 2dvyB1 ARG 58 HB2 0.04 0.03 0.07 -0.04 1.90 1.99 2dvyB1 ARG 58 HB3 0.03 -0.02 0.05 -0.04 1.80 1.83 2dvyB1 ARG 58 HG2 0.04 -0.16 -0.23 -0.04 1.67 1.29 2dvyB1 ARG 58 HG3 0.05 0.29 -0.09 -0.04 1.67 1.88 2dvyB1 ARG 58 HD2 0.02 -0.01 -0.04 -0.04 3.22 3.15 2dvyB1 ARG 58 HD3 0.02 -0.05 -0.01 -0.04 3.22 3.13 2dvyB1 ASP 59 H 0.25 0.65 -0.07 -0.55 8.40 8.69 2dvyB1 ASP 59 HA 0.04 0.13 0.81 -0.75 4.63 4.86 2dvyB1 ASP 59 HB2 0.11 0.08 0.14 -0.04 2.71 3.00 2dvyB1 ASP 59 HB3 -0.01 -0.22 0.21 -0.04 2.70 2.64 2dvyB1 TYR 60 H 0.45 0.17 -0.12 -0.55 8.29 8.24 2dvyB1 TYR 60 HA 0.15 0.32 0.86 -0.75 4.56 5.14 2dvyB1 TYR 60 HB2 0.01 0.11 0.21 -0.04 3.06 3.35 2dvyB1 TYR 60 HB3 0.01 0.00 0.09 -0.04 2.98 3.04 2dvyB1 TYR 60 HD2 0.18 0.02 -0.09 -0.04 7.15 7.21 2dvyB1 TYR 60 HE2 0.12 -0.02 -0.14 -0.04 6.85 6.77 2dvyB1 TYR 61 H -0.02 0.65 0.37 -0.55 8.29 8.74 2dvyB1 TYR 61 HA 0.01 0.05 0.54 -0.75 4.56 4.41 2dvyB1 TYR 61 HB2 0.00 -0.19 -0.28 -0.04 3.06 2.55 2dvyB1 TYR 61 HB3 0.01 0.18 -0.37 -0.04 2.98 2.75 2dvyB1 TYR 61 HD2 -0.01 0.11 -0.31 -0.04 7.15 6.90 2dvyB1 TYR 61 HE2 -0.05 -0.04 -0.24 -0.04 6.85 6.48 2dvyB1 ILE 62 H 0.08 0.35 0.18 -0.55 8.25 8.30 2dvyB1 ILE 62 HA -0.10 0.18 0.98 -0.75 4.18 4.49 2dvyB1 ILE 62 HB 0.05 -0.05 0.07 -0.04 1.89 1.92 2dvyB1 ILE 62 HG12 -0.02 0.01 -0.11 -0.04 1.49 1.32 2dvyB1 ILE 62 HG13 -0.01 0.03 -0.04 -0.04 1.21 1.14 2dvyB1 ILE 62 HG23 0.04 0.00 -0.31 -0.04 0.93 0.63 2dvyB1 ILE 62 HD13 -0.02 0.00 -0.14 -0.04 0.88 0.68 2dvyB1 GLU 63 H -0.12 0.55 0.31 -0.55 8.60 8.80 2dvyB1 GLU 63 HA 0.25 0.22 0.86 -0.75 4.29 4.87 2dvyB1 GLU 63 HB2 -0.04 -0.03 -0.03 -0.04 2.09 1.95 2dvyB1 GLU 63 HB3 -0.03 -0.04 0.09 -0.04 1.99 1.96 2dvyB1 GLU 63 HG2 0.15 0.00 -0.26 -0.04 2.34 2.19 2dvyB1 GLU 63 HG3 0.19 -0.01 -0.09 -0.04 2.34 2.39 2dvyB1 TRP 64 H 0.30 0.70 0.23 -0.55 7.97 8.66 2dvyB1 TRP 64 HA 0.04 0.18 1.02 -0.75 4.62 5.11 2dvyB1 TRP 64 HB2 0.02 -0.02 -0.12 -0.04 3.23 3.07 2dvyB1 TRP 64 HB3 0.03 -0.01 0.01 -0.04 3.23 3.22 2dvyB1 TRP 64 HD1 0.03 0.64 -0.38 -0.04 7.22 7.47 2dvyB1 TRP 64 HE1 -0.05 -0.04 -0.09 -0.04 10.20 9.99 2dvyB1 TRP 64 HE3 0.01 0.03 -0.13 -0.04 7.59 7.46 2dvyB1 TRP 64 HZ2 -0.10 -0.10 0.01 -0.04 7.44 7.20 2dvyB1 TRP 64 HZ3 0.07 0.02 -0.13 -0.04 7.13 7.05 2dvyB1 TRP 64 HH2 0.01 -0.04 -0.10 -0.04 7.19 7.01 2dvyB1 GLN 65 H 0.31 0.20 -0.06 -0.55 8.47 8.38 2dvyB1 GLN 65 HA 0.15 0.03 0.65 -0.75 4.36 4.43 2dvyB1 GLN 65 HB2 0.13 -0.08 0.03 -0.04 2.15 2.18 2dvyB1 GLN 65 HB3 0.18 -0.00 0.20 -0.04 2.02 2.36 2dvyB1 GLN 65 HG2 0.16 -0.02 -0.06 -0.04 2.40 2.44 2dvyB1 GLN 65 HG3 0.14 0.06 -0.05 -0.04 2.39 2.50 2dvyB1 GLN 65 HE21 0.07 -0.07 0.06 -0.04 6.97 7.00 2dvyB1 GLN 65 HE22 0.08 -0.10 0.00 -0.04 7.69 7.64 2dvyB1 ILE 66 H -0.30 0.17 0.38 -0.55 8.25 7.96 2dvyB1 ILE 66 HA -0.01 0.05 0.53 -0.75 4.18 3.99 2dvyB1 ILE 66 HB -1.73 0.06 0.07 -0.04 1.89 0.25 2dvyB1 ILE 66 HG12 -0.19 0.08 0.12 -0.04 1.49 1.45 2dvyB1 ILE 66 HG13 -0.29 -0.04 0.12 -0.04 1.21 0.96 2dvyB1 ILE 66 HG23 -0.19 -0.00 -0.13 -0.04 0.93 0.56 2dvyB1 ILE 66 HD13 -0.63 -0.02 -0.04 -0.04 0.88 0.14 2dvyB1 SER 67 H -0.04 0.12 0.25 -0.55 8.46 8.25 2dvyB1 SER 67 HA -0.02 0.20 0.76 -0.75 4.49 4.68 2dvyB1 SER 67 HB2 -0.15 -0.14 0.19 -0.04 3.95 3.80 2dvyB1 SER 67 HB3 0.01 0.16 0.01 -0.04 3.93 4.07 2dvyB1 TYR 68 H -0.64 0.19 0.17 -0.55 8.29 7.45 2dvyB1 TYR 68 HA -0.30 0.14 1.09 -0.75 4.56 4.74 2dvyB1 TYR 68 HB2 -0.50 0.00 0.18 -0.04 3.06 2.70 2dvyB1 TYR 68 HB3 -0.56 0.04 -0.08 -0.04 2.98 2.34 2dvyB1 TYR 68 HD2 -1.08 -0.02 -0.03 -0.04 7.15 5.98 2dvyB1 TYR 68 HE2 -0.48 0.02 -0.03 -0.04 6.85 6.31 2dvyB1 ALA 69 H -0.27 0.23 0.08 -0.55 8.40 7.89 2dvyB1 ALA 69 HA -0.22 0.21 0.44 -0.75 4.34 4.01 2dvyB1 ALA 69 HB3 -0.81 0.02 -0.18 -0.04 1.41 0.39 2dvyB1 ARG 70 H -0.15 0.27 0.21 -0.55 8.46 8.23 2dvyB1 ARG 70 HA -0.20 0.18 0.66 -0.75 4.34 4.23 2dvyB1 ARG 70 HB2 -0.48 -0.03 -0.06 -0.04 1.90 1.29 2dvyB1 ARG 70 HB3 -0.25 0.05 0.03 -0.04 1.80 1.58 2dvyB1 ARG 70 HG2 -0.33 0.00 0.09 -0.04 1.67 1.39 2dvyB1 ARG 70 HG3 -1.06 0.05 0.04 -0.04 1.67 0.66 2dvyB1 ARG 70 HD2 -0.27 0.02 -0.02 -0.04 3.22 2.91 2dvyB1 ARG 70 HD3 -0.44 0.03 0.01 -0.04 3.22 2.77 2dvyB1 ASP 71 H -0.11 0.25 0.09 -0.55 8.40 8.09 2dvyB1 ASP 71 HA -0.05 0.08 0.36 -0.75 4.63 4.26 2dvyB1 ASP 71 HB2 -0.06 0.22 -0.18 -0.04 2.71 2.65 2dvyB1 ASP 71 HB3 -0.03 0.05 0.07 -0.04 2.70 2.75 2dvyB1 GLY 72 H -0.10 -0.26 -1.48 -0.55 8.43 6.04 2dvyB1 GLY 72 HA2 -0.06 -0.03 0.14 -0.51 4.01 3.56 2dvyB1 GLY 72 HA3 0.04 0.25 0.83 -0.51 4.01 4.62 2dvyB1 LYS 73 H -0.06 0.58 0.20 -0.55 8.42 8.59 2dvyB1 LYS 73 HA 0.14 0.23 0.91 -0.75 4.32 4.84 2dvyB1 LYS 73 HB2 0.02 0.06 0.02 -0.04 1.87 1.92 2dvyB1 LYS 73 HB3 -0.01 -0.03 0.22 -0.04 1.79 1.92 2dvyB1 LYS 73 HG2 0.04 0.03 -0.06 -0.04 1.46 1.43 2dvyB1 LYS 73 HG3 0.07 -0.12 -0.24 -0.04 1.46 1.12 2dvyB1 LYS 73 HD2 0.12 0.01 0.10 -0.04 1.69 1.88 2dvyB1 LYS 73 HD3 0.07 0.03 -0.03 -0.04 1.68 1.70 2dvyB1 LYS 73 HE2 0.08 0.01 -0.12 -0.04 2.99 2.92 2dvyB1 LYS 73 HE3 0.13 -0.05 -0.37 -0.04 2.99 2.65 2dvyB1 TYR 74 H 0.44 0.30 0.05 -0.55 8.29 8.53 2dvyB1 TYR 74 HA -0.06 0.15 0.62 -0.75 4.56 4.52 2dvyB1 TYR 74 HB2 0.09 0.05 0.19 -0.04 3.06 3.35 2dvyB1 TYR 74 HB3 -0.21 0.01 0.21 -0.04 2.98 2.95 2dvyB1 TYR 74 HD2 -0.22 0.01 -0.04 -0.04 7.15 6.86 2dvyB1 TYR 74 HE2 0.10 0.01 -0.12 -0.04 6.85 6.80 2dvyB1 ASP 75 H 0.08 0.50 -0.15 -0.55 8.40 8.29 2dvyB1 ASP 75 HA 0.13 0.17 0.28 -0.75 4.63 4.45 2dvyB1 ASP 75 HB2 0.12 0.09 -0.16 -0.04 2.71 2.73 2dvyB1 ASP 75 HB3 0.09 -0.01 -0.05 -0.04 2.70 2.69 2dvyB1 TYR 76 H 0.08 0.22 -0.08 -0.55 8.29 7.96 2dvyB1 TYR 76 HA 0.02 0.21 0.84 -0.75 4.56 4.87 2dvyB1 TYR 76 HB2 -0.05 0.08 -0.12 -0.04 3.06 2.93 2dvyB1 TYR 76 HB3 -0.12 -0.10 -0.15 -0.04 2.98 2.57 2dvyB1 TYR 76 HD2 -0.05 0.10 -0.10 -0.04 7.15 7.06 2dvyB1 TYR 76 HE2 0.00 0.03 0.03 -0.04 6.85 6.87 2dvyB1 GLU 77 H 0.06 0.25 0.09 -0.55 8.60 8.45 2dvyB1 GLU 77 HA 0.08 0.08 0.35 -0.75 4.29 4.04 2dvyB1 GLU 77 HB2 -0.18 0.18 0.23 -0.04 2.09 2.27 2dvyB1 GLU 77 HB3 0.34 0.05 0.14 -0.04 1.99 2.48 2dvyB1 GLU 77 HG2 -0.20 0.03 0.06 -0.04 2.34 2.19 2dvyB1 GLU 77 HG3 -1.60 -0.05 -0.20 -0.04 2.34 0.44 2dvyB1 LEU 78 H -0.05 0.45 0.37 -0.55 8.37 8.60 2dvyB1 LEU 78 HA 0.04 0.02 0.36 -0.75 4.35 4.02 2dvyB1 LEU 78 HB2 -0.03 0.05 0.10 -0.04 1.64 1.71 2dvyB1 LEU 78 HB3 -0.05 -0.03 0.13 -0.04 1.64 1.65 2dvyB1 LEU 78 HG 0.04 -0.01 -0.20 -0.04 1.64 1.43 2dvyB1 LEU 78 HD13 0.01 0.00 -0.04 -0.04 0.93 0.86 2dvyB1 LEU 78 HD23 0.12 0.01 -0.18 -0.04 0.89 0.80 2dvyB1 SER 79 H -0.09 0.27 0.02 -0.55 8.46 8.12 2dvyB1 SER 79 HA -0.11 0.06 0.30 -0.75 4.49 3.99 2dvyB1 SER 79 HB2 -0.05 0.14 -0.61 -0.04 3.95 3.38 2dvyB1 SER 79 HB3 -0.62 0.08 0.05 -0.04 3.93 3.40 2dvyB1 ARG 80 H 0.06 0.05 -1.09 -0.55 8.46 6.92 2dvyB1 ARG 80 HA 0.13 0.07 0.30 -0.75 4.34 4.08 2dvyB1 ARG 80 HB2 0.11 0.12 -0.30 -0.04 1.90 1.79 2dvyB1 ARG 80 HB3 0.10 0.09 -0.12 -0.04 1.80 1.83 2dvyB1 ARG 80 HG2 0.10 -0.06 -0.02 -0.04 1.67 1.64 2dvyB1 ARG 80 HG3 0.10 0.02 -0.43 -0.04 1.67 1.33 2dvyB1 ARG 80 HD2 0.09 0.07 -0.05 -0.04 3.22 3.28 2dvyB1 ARG 80 HD3 0.11 -0.06 -0.04 -0.04 3.22 3.20 2dvyB1 MET 81 H 0.11 0.85 -0.02 -0.55 8.47 8.86 2dvyB1 MET 81 HA 0.11 -0.02 0.20 -0.75 4.52 4.05 2dvyB1 MET 81 HB2 0.10 0.13 0.11 -0.04 2.15 2.44 2dvyB1 MET 81 HB3 0.09 -0.07 -0.06 -0.04 2.03 1.95 2dvyB1 MET 81 HG2 0.14 -0.05 -0.09 -0.04 2.63 2.59 2dvyB1 MET 81 HG3 0.12 0.54 -0.09 -0.04 2.56 3.10 2dvyB1 MET 81 HE3 0.30 -0.00 -0.15 -0.04 2.10 2.21 2dvyB1 VAL 82 H 0.16 0.67 -0.29 -0.55 8.24 8.23 2dvyB1 VAL 82 HA 0.13 -0.02 0.37 -0.75 4.13 3.86 2dvyB1 VAL 82 HB 0.45 0.10 0.11 -0.04 2.12 2.75 2dvyB1 VAL 82 HG13 0.10 0.00 -0.16 -0.04 0.97 0.88 2dvyB1 VAL 82 HG23 0.19 -0.00 -0.07 -0.04 0.95 1.03 2dvyB1 ARG 83 H 0.27 0.59 0.07 -0.55 8.46 8.83 2dvyB1 ARG 83 HA 0.17 0.02 0.46 -0.75 4.34 4.23 2dvyB1 ARG 83 HB2 0.18 0.11 0.23 -0.04 1.90 2.38 2dvyB1 ARG 83 HB3 0.15 -0.06 0.05 -0.04 1.80 1.90 2dvyB1 ARG 83 HG2 0.18 -0.02 0.11 -0.04 1.67 1.90 2dvyB1 ARG 83 HG3 0.39 0.08 0.17 -0.04 1.67 2.26 2dvyB1 ARG 83 HD2 0.22 0.00 0.07 -0.04 3.22 3.47 2dvyB1 ARG 83 HD3 0.16 -0.07 0.04 -0.04 3.22 3.31 2dvyB1 LEU 84 H 0.15 0.78 -0.21 -0.55 8.37 8.53 2dvyB1 LEU 84 HA 0.13 -0.02 0.38 -0.75 4.35 4.08 2dvyB1 LEU 84 HB2 0.11 0.01 -0.06 -0.04 1.64 1.65 2dvyB1 LEU 84 HB3 0.11 0.10 -0.12 -0.04 1.64 1.68 2dvyB1 LEU 84 HG -0.02 -0.07 -0.04 -0.04 1.64 1.48 2dvyB1 LEU 84 HD13 0.08 -0.01 -0.02 -0.04 0.93 0.94 2dvyB1 LEU 84 HD23 0.09 -0.01 -0.34 -0.04 0.89 0.59 2dvyB1 ALA 85 H 0.14 0.41 -0.49 -0.55 8.40 7.92 2dvyB1 ALA 85 HA 0.16 -0.03 0.53 -0.75 4.34 4.23 2dvyB1 ALA 85 HB3 0.11 -0.00 0.05 -0.04 1.41 1.53 2dvyB1 HIS 86 H 0.21 0.60 0.02 -0.55 8.41 8.70 2dvyB1 HIS 86 HA 0.06 0.11 0.46 -0.75 4.63 4.51 2dvyB1 HIS 86 HB2 0.03 0.01 0.12 -0.04 3.26 3.38 2dvyB1 HIS 86 HB3 0.05 0.03 0.21 -0.04 3.20 3.44 2dvyB1 HIS 86 HD2 0.06 0.10 0.02 -0.04 6.97 7.10 2dvyB1 HIS 86 HE1 0.08 0.03 0.10 -0.04 7.75 7.92 2dvyB1 GLU 87 H 0.12 0.57 0.04 -0.55 8.60 8.79 2dvyB1 GLU 87 HA -0.13 0.02 0.37 -0.75 4.29 3.80 2dvyB1 GLU 87 HB2 0.08 0.12 0.16 -0.04 2.09 2.40 2dvyB1 GLU 87 HB3 0.26 -0.02 0.12 -0.04 1.99 2.30 2dvyB1 GLU 87 HG2 -0.20 -0.01 -0.12 -0.04 2.34 1.97 2dvyB1 GLU 87 HG3 -0.05 -0.01 0.03 -0.04 2.34 2.27 2dvyB1 HIS 88 H 0.30 0.31 -0.24 -0.55 8.41 8.23 2dvyB1 HIS 88 HA -0.17 0.07 0.38 -0.75 4.63 4.15 2dvyB1 HIS 88 HB2 -0.10 0.07 0.01 -0.04 3.26 3.20 2dvyB1 HIS 88 HB3 -0.37 -0.06 0.12 -0.04 3.20 2.84 2dvyB1 HIS 88 HD2 -1.89 -0.08 -0.01 -0.04 6.97 4.94 2dvyB1 HIS 88 HE1 -0.16 -0.00 0.00 -0.04 7.75 7.54 2dvyB1 GLY 89 H 0.03 0.68 -0.95 -0.55 8.43 7.66 2dvyB1 GLY 89 HA2 0.08 0.05 0.25 -0.51 4.01 3.87 2dvyB1 GLY 89 HA3 0.05 -0.02 0.32 -0.51 4.01 3.85 2dvyB1 ILE 90 H 0.16 0.40 -0.22 -0.55 8.25 8.03 2dvyB1 ILE 90 HA 0.10 0.11 0.64 -0.75 4.18 4.28 2dvyB1 ILE 90 HB 0.15 0.03 0.04 -0.04 1.89 2.07 2dvyB1 ILE 90 HG12 0.16 0.06 -0.05 -0.04 1.49 1.62 2dvyB1 ILE 90 HG13 0.32 0.04 -0.16 -0.04 1.21 1.37 2dvyB1 ILE 90 HG23 0.06 -0.04 0.08 -0.04 0.93 0.99 2dvyB1 ILE 90 HD13 0.10 -0.05 -0.30 -0.04 0.88 0.59 2dvyB1 LEU 91 H 0.14 0.40 -0.32 -0.55 8.37 8.04 2dvyB1 LEU 91 HA 0.06 0.08 0.76 -0.75 4.35 4.50 2dvyB1 LEU 91 HB2 0.09 -0.04 -0.23 -0.04 1.64 1.41 2dvyB1 LEU 91 HB3 0.09 0.03 -0.04 -0.04 1.64 1.68 2dvyB1 LEU 91 HG 0.01 -0.01 -0.12 -0.04 1.64 1.47 2dvyB1 LEU 91 HD13 0.03 -0.01 0.00 -0.04 0.93 0.91 2dvyB1 LEU 91 HD23 0.04 -0.00 -0.10 -0.04 0.89 0.79 2dvyB1 THR 92 H 0.08 0.16 -0.11 -0.55 8.28 7.86 2dvyB1 THR 92 HA 0.17 0.18 0.30 -0.75 4.39 4.28 2dvyB1 THR 92 HB 0.11 -0.01 0.18 -0.04 4.32 4.56 2dvyB1 THR 92 HG23 0.06 0.08 0.06 -0.04 1.22 1.38 2dvyB1 TYR 93 H 0.28 0.19 0.20 -0.55 8.29 8.41 2dvyB1 TYR 93 HA -0.02 0.21 0.47 -0.75 4.56 4.46 2dvyB1 TYR 93 HB2 0.17 0.11 0.15 -0.04 3.06 3.45 2dvyB1 TYR 93 HB3 0.07 -0.06 0.16 -0.04 2.98 3.10 2dvyB1 TYR 93 HD2 0.04 0.01 -0.22 -0.04 7.15 6.94 2dvyB1 TYR 93 HE2 -0.05 -0.03 -0.03 -0.04 6.85 6.69 2dvyB1 ASN 94 H 0.21 0.04 -0.12 -0.55 8.53 8.11 2dvyB1 ASN 94 HA 0.19 0.13 0.37 -0.75 4.76 4.69 2dvyB1 ASN 94 HB2 0.09 -0.06 0.10 -0.04 2.88 2.96 2dvyB1 ASN 94 HB3 0.07 0.06 -0.03 -0.04 2.79 2.85 2dvyB1 ASN 94 HD21 0.03 0.05 0.02 -0.04 7.03 7.09 2dvyB1 ASN 94 HD22 0.04 0.02 0.02 -0.04 7.74 7.78 2dvyB1 ASP 95 H 0.05 0.06 -0.25 -0.55 8.40 7.71 2dvyB1 ASP 95 HA 0.02 0.03 0.34 -0.75 4.63 4.26 2dvyB1 ASP 95 HB2 0.01 0.17 -0.07 -0.04 2.71 2.78 2dvyB1 ASP 95 HB3 -0.00 0.03 -0.01 -0.04 2.70 2.67 2dvyB1 ILE 96 H -0.09 0.41 -0.50 -0.55 8.25 7.51 2dvyB1 ILE 96 HA -0.10 0.04 0.47 -0.75 4.18 3.84 2dvyB1 ILE 96 HB -0.32 0.12 0.02 -0.04 1.89 1.67 2dvyB1 ILE 96 HG12 -0.14 -0.07 -0.07 -0.04 1.49 1.16 2dvyB1 ILE 96 HG13 -0.13 0.06 -0.11 -0.04 1.21 0.99 2dvyB1 ILE 96 HG23 -0.26 0.00 -0.08 -0.04 0.93 0.55 2dvyB1 ILE 96 HD13 -0.39 0.00 -0.06 -0.04 0.88 0.40 2dvyB1 TYR 97 H -0.03 0.42 -0.33 -0.55 8.29 7.79 2dvyB1 TYR 97 HA -0.17 0.09 0.48 -0.75 4.56 4.21 2dvyB1 TYR 97 HB2 -0.29 0.10 0.12 -0.04 3.06 2.95 2dvyB1 TYR 97 HB3 -0.04 0.04 0.11 -0.04 2.98 3.05 2dvyB1 TYR 97 HD2 -0.09 0.00 -0.11 -0.04 7.15 6.91 2dvyB1 TYR 97 HE2 0.05 0.00 -0.04 -0.04 6.85 6.82 2dvyB1 GLU 98 H 0.07 0.42 -0.09 -0.55 8.60 8.46 2dvyB1 GLU 98 HA 0.10 0.04 0.42 -0.75 4.29 4.09 2dvyB1 GLU 98 HB2 0.01 0.11 0.16 -0.04 2.09 2.33 2dvyB1 GLU 98 HB3 0.04 -0.02 0.03 -0.04 1.99 2.00 2dvyB1 GLU 98 HG2 0.06 -0.02 -0.01 -0.04 2.34 2.34 2dvyB1 GLU 98 HG3 0.08 0.19 0.03 -0.04 2.34 2.61 2dvyB1 LEU 99 H -0.02 0.52 -0.09 -0.55 8.37 8.23 2dvyB1 LEU 99 HA 0.01 -0.02 0.30 -0.75 4.35 3.88 2dvyB1 LEU 99 HB2 -0.05 0.12 0.04 -0.04 1.64 1.71 2dvyB1 LEU 99 HB3 -0.01 -0.01 -0.02 -0.04 1.64 1.56 2dvyB1 LEU 99 HG -0.06 0.15 0.11 -0.04 1.64 1.80 2dvyB1 LEU 99 HD13 -0.04 -0.02 -0.02 -0.04 0.93 0.81 2dvyB1 LEU 99 HD23 -0.16 -0.03 0.02 -0.04 0.89 0.69 2dvyB1 LEU 100 H -0.09 0.20 -0.87 -0.55 8.37 7.07 2dvyB1 LEU 100 HA -0.05 0.03 0.46 -0.75 4.35 4.03 2dvyB1 LEU 100 HB2 -0.34 0.13 0.18 -0.04 1.64 1.57 2dvyB1 LEU 100 HB3 -0.27 -0.05 -0.04 -0.04 1.64 1.24 2dvyB1 LEU 100 HG -0.16 0.08 0.00 -0.04 1.64 1.53 2dvyB1 LEU 100 HD13 -0.28 -0.03 -0.11 -0.04 0.93 0.47 2dvyB1 LEU 100 HD23 -0.11 -0.02 0.03 -0.04 0.89 0.75 2dvyB1 LYS 101 H -0.06 0.49 -0.02 -0.55 8.42 8.28 2dvyB1 LYS 101 HA -0.04 -0.01 0.39 -0.75 4.32 3.90 2dvyB1 LYS 101 HB2 0.06 0.11 0.33 -0.04 1.87 2.33 2dvyB1 LYS 101 HB3 0.06 -0.07 -0.01 -0.04 1.79 1.73 2dvyB1 LYS 101 HG2 0.04 0.03 0.03 -0.04 1.46 1.53 2dvyB1 LYS 101 HG3 0.14 -0.07 0.01 -0.04 1.46 1.49 2dvyB1 LYS 101 HD2 0.04 -0.01 -0.00 -0.04 1.69 1.68 2dvyB1 LYS 101 HD3 0.03 0.01 0.02 -0.04 1.68 1.70 2dvyB1 LYS 101 HE2 0.16 -0.01 -0.02 -0.04 2.99 3.09 2dvyB1 LYS 101 HE3 0.10 -0.03 -0.02 -0.04 2.99 3.00 2dvyB1 PHE 102 H 0.17 0.71 -0.04 -0.55 8.34 8.63 2dvyB1 PHE 102 HA -0.02 -0.03 0.36 -0.75 4.62 4.17 2dvyB1 PHE 102 HB2 -0.02 -0.05 0.03 -0.04 3.15 3.07 2dvyB1 PHE 102 HB3 -0.02 0.11 0.15 -0.04 3.06 3.25 2dvyB1 PHE 102 HD2 -0.01 0.02 -0.03 -0.04 7.28 7.22 2dvyB1 PHE 102 HE2 -0.01 0.04 -0.04 -0.04 7.38 7.32 2dvyB1 PHE 102 HZ -0.03 0.02 -0.07 -0.04 7.32 7.20 2dvyB1 ALA 103 H 0.28 0.57 -0.08 -0.55 8.40 8.63 2dvyB1 ALA 103 HA -0.08 -0.04 0.29 -0.75 4.34 3.76 2dvyB1 ALA 103 HB3 0.08 0.02 0.08 -0.04 1.41 1.55 2dvyB1 ASP 104 H -0.05 0.30 -0.92 -0.55 8.40 7.19 2dvyB1 ASP 104 HA -0.05 -0.01 0.46 -0.75 4.63 4.28 2dvyB1 ASP 104 HB2 -0.05 0.01 0.12 -0.04 2.71 2.74 2dvyB1 ASP 104 HB3 -0.05 0.17 0.18 -0.04 2.70 2.96 2dvyB1 ASP 105 H -0.15 0.48 0.15 -0.55 8.40 8.33 2dvyB1 ASP 105 HA -0.10 -0.02 0.41 -0.75 4.63 4.16 2dvyB1 ASP 105 HB2 -0.27 0.01 0.15 -0.04 2.71 2.56 2dvyB1 ASP 105 HB3 -0.14 -0.10 0.01 -0.04 2.70 2.43 2dvyB1 VAL 106 H -0.43 0.28 -0.14 -0.55 8.24 7.40 2dvyB1 VAL 106 HA -0.30 -0.15 0.36 -0.75 4.13 3.28 2dvyB1 VAL 106 HB -0.25 0.16 0.06 -0.04 2.12 2.05 2dvyB1 VAL 106 HG13 -0.33 0.03 -0.15 -0.04 0.97 0.48 2dvyB1 VAL 106 HG23 -0.70 -0.01 -0.07 -0.04 0.95 0.12 2dvyB1 LYS 107 H -0.25 -0.01 0.28 -0.55 8.42 7.88 2dvyB1 LYS 107 HA -0.18 0.20 0.85 -0.75 4.32 4.44 2dvyB1 LYS 107 HB2 -0.12 -0.08 0.07 -0.04 1.87 1.69 2dvyB1 LYS 107 HB3 -0.09 -0.08 0.18 -0.04 1.79 1.76 2dvyB1 LYS 107 HG2 -0.12 0.63 -0.02 -0.04 1.46 1.91 2dvyB1 LYS 107 HG3 -0.07 -0.14 0.04 -0.04 1.46 1.25 2dvyB1 LYS 107 HD2 -0.04 -0.16 0.04 -0.04 1.69 1.50 2dvyB1 LYS 107 HD3 -0.06 0.17 -0.06 -0.04 1.68 1.69 2dvyB1 LYS 107 HE2 -0.06 0.40 0.06 -0.04 2.99 3.34 2dvyB1 LYS 107 HE3 -0.05 -0.15 0.03 -0.04 2.99 2.77 2dvyB1 SER 108 H -0.43 0.11 0.13 -0.55 8.46 7.72 2dvyB1 SER 108 HA -0.27 0.14 0.86 -0.75 4.49 4.47 2dvyB1 SER 108 HB2 -0.14 0.03 -0.10 -0.04 3.95 3.70 2dvyB1 SER 108 HB3 -0.17 -0.03 0.05 -0.04 3.93 3.74 2dvyB1 TYR 109 H -0.01 0.14 0.12 -0.55 8.29 7.98 2dvyB1 TYR 109 HA 0.00 0.39 0.99 -0.75 4.56 5.19 2dvyB1 TYR 109 HB2 0.01 -0.15 -0.07 -0.04 3.06 2.81 2dvyB1 TYR 109 HB3 0.02 0.18 -0.37 -0.04 2.98 2.77 2dvyB1 TYR 109 HD2 0.01 0.07 -0.19 -0.04 7.15 7.00 2dvyB1 TYR 109 HE2 -0.00 0.14 -0.13 -0.04 6.85 6.82 2dvyB1 LEU 110 H 0.14 0.55 0.17 -0.55 8.37 8.68 2dvyB1 LEU 110 HA 0.04 0.05 0.38 -0.75 4.35 4.06 2dvyB1 LEU 110 HB2 0.06 0.03 0.05 -0.04 1.64 1.73 2dvyB1 LEU 110 HB3 0.08 0.01 0.18 -0.04 1.64 1.86 2dvyB1 LEU 110 HG 0.05 -0.03 -0.23 -0.04 1.64 1.38 2dvyB1 LEU 110 HD13 0.03 -0.01 -0.12 -0.04 0.93 0.79 2dvyB1 LEU 110 HD23 0.05 0.02 -0.13 -0.04 0.89 0.79 2dvyB1 GLU 111 H 0.10 0.49 0.04 -0.55 8.60 8.68 2dvyB1 GLU 111 HA 0.04 0.03 0.33 -0.75 4.29 3.94 2dvyB1 GLU 111 HB2 0.04 0.02 0.17 -0.04 2.09 2.28 2dvyB1 GLU 111 HB3 0.02 -0.01 0.06 -0.04 1.99 2.02 2dvyB1 GLU 111 HG2 0.04 0.00 0.06 -0.04 2.34 2.40 2dvyB1 GLU 111 HG3 0.03 0.13 0.13 -0.04 2.34 2.59 2dvyB1 ASP 112 H 0.09 0.52 -0.80 -0.55 8.40 7.66 2dvyB1 ASP 112 HA 0.04 0.05 0.57 -0.75 4.63 4.54 2dvyB1 ASP 112 HB2 0.04 0.18 0.13 -0.04 2.71 3.02 2dvyB1 ASP 112 HB3 0.04 -0.02 0.09 -0.04 2.70 2.76 2dvyB1 LYS 113 H 0.02 0.64 0.13 -0.55 8.42 8.66 2dvyB1 LYS 113 HA -0.00 -0.04 0.42 -0.75 4.32 3.94 2dvyB1 LYS 113 HB2 0.00 0.06 0.16 -0.04 1.87 2.06 2dvyB1 LYS 113 HB3 -0.01 -0.05 0.07 -0.04 1.79 1.76 2dvyB1 LYS 113 HG2 0.01 0.10 0.20 -0.04 1.46 1.73 2dvyB1 LYS 113 HG3 0.01 -0.05 0.08 -0.04 1.46 1.45 2dvyB1 LYS 113 HD2 -0.00 -0.03 0.04 -0.04 1.69 1.65 2dvyB1 LYS 113 HD3 -0.00 -0.01 0.02 -0.04 1.68 1.64 2dvyB1 LYS 113 HE2 -0.00 0.00 -0.03 -0.04 2.99 2.92 2dvyB1 LYS 113 HE3 -0.00 -0.00 0.01 -0.04 2.99 2.95 2dvyB1 GLY 114 H -0.00 0.06 -0.43 -0.55 8.43 7.51 2dvyB1 GLY 114 HA2 -0.02 0.03 0.26 -0.51 4.01 3.76 2dvyB1 GLY 114 HA3 -0.03 0.10 0.44 -0.51 4.01 4.01 2dvyB1 ILE 115 H -0.09 0.17 0.16 -0.55 8.25 7.94 2dvyB1 ILE 115 HA -0.26 0.40 1.09 -0.75 4.18 4.65 2dvyB1 ILE 115 HB -0.28 -0.06 0.10 -0.04 1.89 1.62 2dvyB1 ILE 115 HG12 -0.41 0.10 -0.04 -0.04 1.49 1.09 2dvyB1 ILE 115 HG13 -0.19 -0.08 -0.29 -0.04 1.21 0.60 2dvyB1 ILE 115 HG23 -0.94 0.01 -0.21 -0.04 0.93 -0.26 2dvyB1 ILE 115 HD13 -0.61 -0.02 -0.10 -0.04 0.88 0.11 2dvyB1 ARG 116 H -0.18 0.43 0.25 -0.55 8.46 8.41 2dvyB1 ARG 116 HA -0.09 0.24 1.14 -0.75 4.34 4.87 2dvyB1 ARG 116 HB2 -0.03 -0.01 0.03 -0.04 1.90 1.84 2dvyB1 ARG 116 HB3 -0.05 0.08 -0.12 -0.04 1.80 1.67 2dvyB1 ARG 116 HG2 -0.05 -0.10 -0.08 -0.04 1.67 1.41 2dvyB1 ARG 116 HG3 -0.03 -0.01 -0.10 -0.04 1.67 1.49 2dvyB1 ARG 116 HD2 -0.07 0.00 -0.25 -0.04 3.22 2.87 2dvyB1 ARG 116 HD3 -0.06 0.05 -0.02 -0.04 3.22 3.14 2dvyB1 ARG 117 H -0.04 0.25 0.20 -0.55 8.46 8.31 2dvyB1 ARG 117 HA -0.01 0.41 1.18 -0.75 4.34 5.17 2dvyB1 ARG 117 HB2 -0.05 -0.03 -0.03 -0.04 1.90 1.76 2dvyB1 ARG 117 HB3 -0.03 -0.01 0.15 -0.04 1.80 1.86 2dvyB1 ARG 117 HG2 0.03 -0.01 -0.33 -0.04 1.67 1.32 2dvyB1 ARG 117 HG3 0.01 -0.00 -0.16 -0.04 1.67 1.48 2dvyB1 ARG 117 HD2 -0.13 -0.01 -0.05 -0.04 3.22 2.99 2dvyB1 ARG 117 HD3 -0.38 0.01 -0.11 -0.04 3.22 2.69 2dvyB1 GLU 118 H 0.05 0.63 0.35 -0.55 8.60 9.08 2dvyB1 GLU 118 HA 0.06 0.18 0.91 -0.75 4.29 4.69 2dvyB1 GLU 118 HB2 0.03 0.03 0.05 -0.04 2.09 2.15 2dvyB1 GLU 118 HB3 0.03 -0.04 -0.09 -0.04 1.99 1.86 2dvyB1 GLU 118 HG2 0.02 -0.00 -0.02 -0.04 2.34 2.29 2dvyB1 GLU 118 HG3 0.02 0.06 0.03 -0.04 2.34 2.41 2dvyB1 SER 119 H 0.07 0.18 0.08 -0.55 8.46 8.25 2dvyB1 SER 119 HA 0.03 0.18 0.96 -0.75 4.49 4.90 2dvyB1 SER 119 HB2 0.16 0.00 0.04 -0.04 3.95 4.12 2dvyB1 SER 119 HB3 0.01 -0.05 0.18 -0.04 3.93 4.03 2dvyB1 THR 120 H -0.02 0.13 -0.01 -0.55 8.28 7.83 2dvyB1 THR 120 HA -0.03 -0.00 0.31 -0.75 4.39 3.91 2dvyB1 THR 120 HB -0.02 0.01 -0.01 -0.04 4.32 4.26 2dvyB1 THR 120 HG23 0.01 -0.00 -0.12 -0.04 1.22 1.07 2dvyB1 ASN 121 H -0.05 0.06 0.17 -0.55 8.53 8.17 2dvyB1 ASN 121 HA -0.11 0.21 0.56 -0.75 4.76 4.66 2dvyB1 ASN 121 HB2 -0.04 -0.07 0.20 -0.04 2.88 2.93 2dvyB1 ASN 121 HB3 -0.05 -0.02 0.24 -0.04 2.79 2.92 2dvyB1 ASN 121 HD21 -0.03 -0.01 0.05 -0.04 7.03 7.00 2dvyB1 ASN 121 HD22 -0.03 -0.04 0.07 -0.04 7.74 7.70 2dvyB1 GLU 122 H -0.10 0.53 -0.71 -0.55 8.60 7.78 2dvyB1 GLU 122 HA -0.05 0.16 0.75 -0.75 4.29 4.39 2dvyB1 GLU 122 HB2 -0.04 -0.04 -0.09 -0.04 2.09 1.88 2dvyB1 GLU 122 HB3 -0.04 -0.00 -0.07 -0.04 1.99 1.83 2dvyB1 GLU 122 HG2 -0.04 -0.18 0.18 -0.04 2.34 2.26 2dvyB1 GLU 122 HG3 -0.04 0.03 0.09 -0.04 2.34 2.38 2dvyB1 GLU 123 H -0.05 0.31 0.21 -0.55 8.60 8.53 2dvyB1 GLU 123 HA -0.01 0.16 0.71 -0.75 4.29 4.39 2dvyB1 GLU 123 HB2 -0.04 0.14 -0.25 -0.04 2.09 1.89 2dvyB1 GLU 123 HB3 -0.04 -0.03 -0.10 -0.04 1.99 1.77 2dvyB1 GLU 123 HG2 -0.02 -0.18 -0.44 -0.04 2.34 1.66 2dvyB1 GLU 123 HG3 -0.01 0.08 -0.51 -0.04 2.34 1.86 2dvyB1 LEU 124 H 0.07 0.88 0.18 -0.55 8.37 8.96 2dvyB1 LEU 124 HA -0.13 0.12 0.86 -0.75 4.35 4.45 2dvyB1 LEU 124 HB2 0.03 0.02 -0.06 -0.04 1.64 1.58 2dvyB1 LEU 124 HB3 0.14 0.06 0.10 -0.04 1.64 1.90 2dvyB1 LEU 124 HG 0.31 0.00 -0.21 -0.04 1.64 1.69 2dvyB1 LEU 124 HD13 -0.23 -0.04 0.11 -0.04 0.93 0.73 2dvyB1 LEU 124 HD23 0.12 0.01 -0.02 -0.04 0.89 0.95 2dvyB1 TYR 125 H -0.44 0.19 0.09 -0.55 8.29 7.58 2dvyB1 TYR 125 HA 0.04 0.05 0.30 -0.75 4.56 4.19 2dvyB1 TYR 125 HB2 0.17 0.05 -0.12 -0.04 3.06 3.12 2dvyB1 TYR 125 HB3 0.10 0.04 0.22 -0.04 2.98 3.29 2dvyB1 TYR 125 HD2 0.05 0.01 -0.00 -0.04 7.15 7.17 2dvyB1 TYR 125 HE2 0.03 0.02 0.02 -0.04 6.85 6.87 2dvyB1 GLY 126 H 0.02 0.00 -0.68 -0.55 8.43 7.23 2dvyB1 GLY 126 HA2 -0.07 -0.02 0.26 -0.51 4.01 3.67 2dvyB1 GLY 126 HA3 -0.16 0.22 0.87 -0.51 4.01 4.42 2dvyB1 PHE 127 H 0.19 0.76 -0.03 -0.55 8.34 8.71 2dvyB1 PHE 127 HA 0.06 0.08 0.67 -0.75 4.62 4.67 2dvyB1 PHE 127 HB2 0.07 0.04 0.14 -0.04 3.15 3.36 2dvyB1 PHE 127 HB3 0.08 0.05 -0.06 -0.04 3.06 3.09 2dvyB1 PHE 127 HD2 0.08 0.04 -0.03 -0.04 7.28 7.33 2dvyB1 PHE 127 HE2 0.04 -0.00 -0.02 -0.04 7.38 7.36 2dvyB1 PHE 127 HZ 0.03 -0.02 -0.02 -0.04 7.32 7.28 2dvyB1 ASN 128 H 0.13 0.15 0.20 -0.55 8.53 8.47 2dvyB1 ASN 128 HA -0.02 0.10 0.60 -0.75 4.76 4.68 2dvyB1 ASN 128 HB2 0.14 -0.06 0.15 -0.04 2.88 3.07 2dvyB1 ASN 128 HB3 -0.25 0.15 0.05 -0.04 2.79 2.70 2dvyB1 ASN 128 HD21 -0.01 -0.03 0.02 -0.04 7.03 6.96 2dvyB1 ASN 128 HD22 -0.06 0.03 0.02 -0.04 7.74 7.69 2dvyB1 ILE 129 H -0.06 0.22 0.03 -0.55 8.25 7.89 2dvyB1 ILE 129 HA 0.14 0.11 0.64 -0.75 4.18 4.31 2dvyB1 ILE 129 HB -0.03 -0.07 -0.06 -0.04 1.89 1.69 2dvyB1 ILE 129 HG12 0.08 0.04 -0.08 -0.04 1.49 1.49 2dvyB1 ILE 129 HG13 0.04 -0.03 -0.17 -0.04 1.21 1.01 2dvyB1 ILE 129 HG23 0.04 -0.02 -0.03 -0.04 0.93 0.88 2dvyB1 ILE 129 HD13 0.03 -0.01 -0.06 -0.04 0.88 0.80 2dvyB1 TYR 130 H 0.20 0.25 0.24 -0.55 8.29 8.43 2dvyB1 TYR 130 HA 0.02 -0.02 0.76 -0.75 4.56 4.56 2dvyB1 TYR 130 HB2 0.02 -0.06 -0.08 -0.04 3.06 2.91 2dvyB1 TYR 130 HB3 0.01 0.07 0.12 -0.04 2.98 3.15 2dvyB1 TYR 130 HD2 0.03 -0.04 -0.31 -0.04 7.15 6.78 2dvyB1 TYR 130 HE2 0.04 -0.00 -0.08 -0.04 6.85 6.77 2dvyB1 GLU 131 H 0.17 0.68 0.36 -0.55 8.60 9.26 2dvyB1 GLU 131 HA 0.08 0.15 0.90 -0.75 4.29 4.66 2dvyB1 GLU 131 HB2 0.05 -0.07 0.08 -0.04 2.09 2.10 2dvyB1 GLU 131 HB3 0.04 0.08 -0.04 -0.04 1.99 2.03 2dvyB1 GLU 131 HG2 0.04 0.07 -0.00 -0.04 2.34 2.41 2dvyB1 GLU 131 HG3 0.05 -0.09 -0.43 -0.04 2.34 1.83 2dvyB1 ASP 132 H 0.07 0.21 0.19 -0.55 8.40 8.32 2dvyB1 ASP 132 HA -0.03 0.28 1.02 -0.75 4.63 5.15 2dvyB1 ASP 132 HB2 0.13 -0.03 0.12 -0.04 2.71 2.89 2dvyB1 ASP 132 HB3 -0.04 0.04 -0.03 -0.04 2.70 2.63 2dvyB1 VAL 133 H -0.12 0.91 0.35 -0.55 8.24 8.83 2dvyB1 VAL 133 HA 0.06 0.15 1.13 -0.75 4.13 4.72 2dvyB1 VAL 133 HB -0.05 -0.02 0.09 -0.04 2.12 2.11 2dvyB1 VAL 133 HG13 0.01 0.00 -0.18 -0.04 0.97 0.76 2dvyB1 VAL 133 HG23 0.01 0.01 -0.23 -0.04 0.95 0.69 2dvyB1 TYR 134 H 0.23 0.18 0.15 -0.55 8.29 8.30 2dvyB1 TYR 134 HA -0.09 0.23 0.78 -0.75 4.56 4.72 2dvyB1 TYR 134 HB2 -0.07 -0.04 0.12 -0.04 3.06 3.04 2dvyB1 TYR 134 HB3 -0.11 0.02 -0.01 -0.04 2.98 2.85 2dvyB1 TYR 134 HD2 -0.25 0.02 -0.09 -0.04 7.15 6.79 2dvyB1 TYR 134 HE2 -0.82 -0.01 -0.13 -0.04 6.85 5.85 2dvyB1 PRO 135 HA 0.03 0.02 0.61 -0.51 4.44 4.60 2dvyB1 PRO 135 HB2 0.02 0.04 0.06 -0.04 2.28 2.36 2dvyB1 PRO 135 HB3 0.00 0.04 0.09 -0.04 2.02 2.11 2dvyB1 PRO 135 HG2 0.03 -0.09 0.13 -0.04 2.03 2.06 2dvyB1 PRO 135 HG3 -0.01 0.09 0.07 -0.04 2.03 2.14 2dvyB1 PRO 135 HD2 -0.03 -0.03 0.22 -0.04 3.68 3.80 2dvyB1 PRO 135 HD3 -0.07 0.43 0.27 -0.04 3.65 4.24 2dvyB1 VAL 136 H 0.05 0.11 0.23 -0.55 8.24 8.07 2dvyB1 VAL 136 HA 0.07 0.28 1.05 -0.75 4.13 4.78 2dvyB1 VAL 136 HB 0.13 -0.02 0.08 -0.04 2.12 2.26 2dvyB1 VAL 136 HG13 0.08 0.00 -0.01 -0.04 0.97 1.00 2dvyB1 VAL 136 HG23 0.08 -0.04 -0.13 -0.04 0.95 0.82 2dvyB1 ALA 137 H 0.04 0.26 0.24 -0.55 8.40 8.39 2dvyB1 ALA 137 HA -0.02 0.04 0.60 -0.75 4.34 4.21 2dvyB1 ALA 137 HB3 -0.02 0.04 0.01 -0.04 1.41 1.40 2dvyB1 LYS 138 H -0.10 0.16 0.15 -0.55 8.42 8.07 2dvyB1 LYS 138 HA -0.41 0.34 1.08 -0.75 4.32 4.58 2dvyB1 LYS 138 HB2 -0.77 -0.16 0.02 -0.04 1.87 0.92 2dvyB1 LYS 138 HB3 -0.44 -0.02 -0.07 -0.04 1.79 1.21 2dvyB1 LYS 138 HG2 0.00 -0.01 -0.10 -0.04 1.46 1.30 2dvyB1 LYS 138 HG3 -0.10 0.03 -0.05 -0.04 1.46 1.29 2dvyB1 LYS 138 HD2 0.19 -0.00 -0.09 -0.04 1.69 1.74 2dvyB1 LYS 138 HD3 0.05 0.03 -0.08 -0.04 1.68 1.64 2dvyB1 LYS 138 HE2 -0.09 0.02 -0.17 -0.04 2.99 2.71 2dvyB1 LYS 138 HE3 -0.24 -0.08 -0.19 -0.04 2.99 2.44 2dvyB1 LYS 139 H -0.62 0.10 -0.05 -0.55 8.42 7.30 2dvyB1 LYS 139 HA -0.17 0.01 0.50 -0.75 4.32 3.90 2dvyB1 LYS 139 HB2 -0.17 0.18 0.07 -0.04 1.87 1.91 2dvyB1 LYS 139 HB3 -0.24 0.05 0.00 -0.04 1.79 1.57 2dvyB1 LYS 139 HG2 -0.14 -0.01 -0.21 -0.04 1.46 1.06 2dvyB1 LYS 139 HG3 -0.12 0.01 0.06 -0.04 1.46 1.38 2dvyB1 LYS 139 HD2 -0.14 -0.01 -0.02 -0.04 1.69 1.48 2dvyB1 LYS 139 HD3 -0.10 -0.05 -0.01 -0.04 1.68 1.47 2dvyB1 LYS 139 HE2 -0.08 -0.02 0.04 -0.04 2.99 2.89 2dvyB1 LYS 139 HE3 -0.10 0.08 0.03 -0.04 2.99 2.95 2dvyB1 GLU 140 H -0.12 0.12 0.13 -0.55 8.60 8.18 2dvyB1 GLU 140 HA -0.10 0.20 0.78 -0.75 4.29 4.41 2dvyB1 GLU 140 HB2 -0.04 -0.01 0.01 -0.04 2.09 2.01 2dvyB1 GLU 140 HB3 -0.01 0.07 -0.00 -0.04 1.99 2.00 2dvyB1 GLU 140 HG2 -0.06 -0.12 -0.07 -0.04 2.34 2.05 2dvyB1 GLU 140 HG3 0.01 0.04 -0.04 -0.04 2.34 2.31 2dvyB1 LEU 141 H -0.02 0.27 0.12 -0.55 8.37 8.19 2dvyB1 LEU 141 HA -0.03 0.24 0.88 -0.75 4.35 4.68 2dvyB1 LEU 141 HB2 -0.01 0.14 0.18 -0.04 1.64 1.91 2dvyB1 LEU 141 HB3 -0.00 -0.19 0.07 -0.04 1.64 1.48 2dvyB1 LEU 141 HG -0.04 0.01 0.05 -0.04 1.64 1.63 2dvyB1 LEU 141 HD13 -0.08 0.12 -0.37 -0.04 0.93 0.56 2dvyB1 LEU 141 HD23 -0.01 -0.02 -0.03 -0.04 0.89 0.78 2dvyB1 PRO 142 HA -0.00 0.10 0.39 -0.51 4.44 4.41 2dvyB1 PRO 142 HB2 -0.00 -0.01 0.09 -0.04 2.28 2.32 2dvyB1 PRO 142 HB3 -0.00 0.07 0.09 -0.04 2.02 2.14 2dvyB1 PRO 142 HG2 -0.01 0.05 0.10 -0.04 2.03 2.12 2dvyB1 PRO 142 HG3 -0.01 0.07 0.09 -0.04 2.03 2.14 2dvyB1 PRO 142 HD2 -0.01 0.05 0.22 -0.04 3.68 3.89 2dvyB1 PRO 142 HD3 -0.02 0.22 0.21 -0.04 3.65 4.02 2dvyB1 SER 143 H 0.01 0.02 -0.26 -0.55 8.46 7.68 2dvyB1 SER 143 HA 0.02 0.10 0.37 -0.75 4.49 4.23 2dvyB1 SER 143 HB2 0.02 -0.03 0.11 -0.04 3.95 4.02 2dvyB1 SER 143 HB3 0.04 -0.10 0.06 -0.04 3.93 3.89 2dvyB1 GLY 144 H 0.02 0.29 -0.23 -0.55 8.43 7.97 2dvyB1 GLY 144 HA2 0.02 0.05 0.29 -0.51 4.01 3.86 2dvyB1 GLY 144 HA3 0.03 0.22 0.95 -0.51 4.01 4.71 2dvyB1 GLU 145 H 0.04 -0.03 0.05 -0.55 8.60 8.12 2dvyB1 GLU 145 HA 0.04 0.19 0.69 -0.75 4.29 4.46 2dvyB1 GLU 145 HB2 0.03 -0.13 0.13 -0.04 2.09 2.09 2dvyB1 GLU 145 HB3 0.02 0.10 0.01 -0.04 1.99 2.08 2dvyB1 GLU 145 HG2 0.16 -0.03 0.04 -0.04 2.34 2.48 2dvyB1 GLU 145 HG3 0.02 0.13 0.10 -0.04 2.34 2.55 2dvyB1 PHE 146 H 0.14 0.22 0.25 -0.55 8.34 8.39 2dvyB1 PHE 146 HA -0.10 0.14 0.75 -0.75 4.62 4.67 2dvyB1 PHE 146 HB2 -0.10 0.06 0.03 -0.04 3.15 3.09 2dvyB1 PHE 146 HB3 -0.11 -0.03 0.16 -0.04 3.06 3.04 2dvyB1 PHE 146 HD2 -0.18 -0.01 -0.25 -0.04 7.28 6.80 2dvyB1 PHE 146 HE2 -0.47 -0.01 -0.10 -0.04 7.38 6.77 2dvyB1 PHE 146 HZ 0.01 0.00 -0.10 -0.04 7.32 7.19 2dvyB1 ILE 147 H -0.52 0.61 0.20 -0.55 8.25 7.98 2dvyB1 ILE 147 HA -0.26 0.20 1.15 -0.75 4.18 4.51 2dvyB1 ILE 147 HB -0.18 -0.06 -0.03 -0.04 1.89 1.58 2dvyB1 ILE 147 HG12 -0.29 0.26 -0.01 -0.04 1.49 1.41 2dvyB1 ILE 147 HG13 -0.22 -0.10 -0.08 -0.04 1.21 0.77 2dvyB1 ILE 147 HG23 -0.23 0.01 0.07 -0.04 0.93 0.74 2dvyB1 ILE 147 HD13 -0.25 -0.03 -0.11 -0.04 0.88 0.45 2dvyB1 GLY 148 H -0.60 0.12 -0.01 -0.55 8.43 7.40 2dvyB1 GLY 148 HA2 -0.48 0.25 1.04 -0.51 4.01 4.32 2dvyB1 GLY 148 HA3 -0.35 -0.09 0.33 -0.51 4.01 3.39 2dvyB1 ILE 149 H -0.04 0.40 0.34 -0.55 8.25 8.41 2dvyB1 ILE 149 HA 0.07 0.18 0.76 -0.75 4.18 4.44 2dvyB1 ILE 149 HB -0.14 -0.02 0.03 -0.04 1.89 1.72 2dvyB1 ILE 149 HG12 0.03 0.00 -0.39 -0.04 1.49 1.10 2dvyB1 ILE 149 HG13 0.04 -0.02 -0.18 -0.04 1.21 1.01 2dvyB1 ILE 149 HG23 -0.13 0.01 -0.20 -0.04 0.93 0.58 2dvyB1 ILE 149 HD13 -0.00 -0.02 -0.08 -0.04 0.88 0.74 2dvyB1 VAL 150 H 0.18 0.48 0.26 -0.55 8.24 8.61 2dvyB1 VAL 150 HA 0.11 0.29 0.89 -0.75 4.13 4.66 2dvyB1 VAL 150 HB 0.09 -0.04 0.12 -0.04 2.12 2.25 2dvyB1 VAL 150 HG13 0.27 -0.03 -0.24 -0.04 0.97 0.93 2dvyB1 VAL 150 HG23 0.10 0.02 -0.24 -0.04 0.95 0.80 2dvyB1 LEU 151 H 0.09 0.20 0.12 -0.55 8.37 8.23 2dvyB1 LEU 151 HA 0.14 0.23 0.96 -0.75 4.35 4.93 2dvyB1 LEU 151 HB2 0.09 -0.01 0.06 -0.04 1.64 1.73 2dvyB1 LEU 151 HB3 0.09 0.01 -0.08 -0.04 1.64 1.62 2dvyB1 LEU 151 HG 0.11 -0.02 -0.27 -0.04 1.64 1.43 2dvyB1 LEU 151 HD13 0.08 0.05 -0.45 -0.04 0.93 0.57 2dvyB1 LEU 151 HD23 0.02 0.01 -0.12 -0.04 0.89 0.76 2dvyB1 LYS 152 H 0.23 0.55 0.32 -0.55 8.42 8.96 2dvyB1 LYS 152 HA 0.23 0.16 0.67 -0.75 4.32 4.62 2dvyB1 LYS 152 HB2 0.07 -0.02 0.12 -0.04 1.87 2.00 2dvyB1 LYS 152 HB3 0.08 0.01 -0.22 -0.04 1.79 1.62 2dvyB1 LYS 152 HG2 0.12 0.05 -0.12 -0.04 1.46 1.47 2dvyB1 LYS 152 HG3 0.10 -0.11 -0.37 -0.04 1.46 1.05 2dvyB1 LYS 152 HD2 0.06 -0.02 -0.02 -0.04 1.69 1.67 2dvyB1 LYS 152 HD3 0.07 0.01 -0.07 -0.04 1.68 1.65 2dvyB1 LYS 152 HE2 0.08 0.01 -0.06 -0.04 2.99 2.98 2dvyB1 LYS 152 HE3 0.07 0.06 -0.01 -0.04 2.99 3.07 2dvyB1 HIS 153 H 0.05 0.15 0.08 -0.55 8.41 8.15 2dvyB1 HIS 153 HA -0.33 0.39 0.53 -0.75 4.63 4.47 2dvyB1 HIS 153 HB2 -0.07 -0.05 0.12 -0.04 3.26 3.22 2dvyB1 HIS 153 HB3 -0.11 0.05 0.07 -0.04 3.20 3.17 2dvyB1 HIS 153 HD2 -0.06 -0.02 0.01 -0.04 6.97 6.86 2dvyB1 HIS 153 HE1 -0.27 -0.07 -0.00 -0.04 7.75 7.37 2dvyB1 VAL 158 HA -0.15 -0.03 0.20 -0.75 4.13 3.40 2dvyB1 VAL 158 HB -0.07 -0.02 0.06 -0.04 2.12 2.05 2dvyB1 VAL 158 HG13 -0.01 -0.01 -0.14 -0.04 0.97 0.76 2dvyB1 VAL 158 HG23 -0.04 -0.03 0.04 -0.04 0.95 0.88 2dvyB1 GLY 159 H -0.00 0.06 0.15 -0.55 8.43 8.10 2dvyB1 GLY 159 HA2 0.07 -0.03 0.34 -0.51 4.01 3.88 2dvyB1 GLY 159 HA3 0.04 0.21 0.89 -0.51 4.01 4.63 2dvyB1 TYR 160 H 0.16 0.22 0.20 -0.55 8.29 8.31 2dvyB1 TYR 160 HA 0.08 0.31 0.98 -0.75 4.56 5.18 2dvyB1 TYR 160 HB2 0.04 -0.05 0.01 -0.04 3.06 3.02 2dvyB1 TYR 160 HB3 0.06 -0.02 -0.06 -0.04 2.98 2.93 2dvyB1 TYR 160 HD2 0.02 -0.03 -0.30 -0.04 7.15 6.80 2dvyB1 TYR 160 HE2 -0.11 -0.03 -0.14 -0.04 6.85 6.52 2dvyB1 GLN 161 H 0.19 0.60 0.36 -0.55 8.47 9.07 2dvyB1 GLN 161 HA 0.07 0.10 0.80 -0.75 4.36 4.58 2dvyB1 GLN 161 HB2 0.07 0.05 -0.12 -0.04 2.15 2.11 2dvyB1 GLN 161 HB3 0.10 -0.02 -0.00 -0.04 2.02 2.06 2dvyB1 GLN 161 HG2 0.11 0.00 -0.05 -0.04 2.40 2.43 2dvyB1 GLN 161 HG3 0.08 0.06 0.03 -0.04 2.39 2.52 2dvyB1 GLN 161 HE21 -0.08 -0.03 0.02 -0.04 6.97 6.84 2dvyB1 GLN 161 HE22 -0.20 -0.01 0.04 -0.04 7.69 7.47 2dvyB1 SER 162 H 0.04 0.08 0.15 -0.55 8.46 8.18 2dvyB1 SER 162 HA 0.14 0.21 0.74 -0.75 4.49 4.83 2dvyB1 SER 162 HB2 0.15 0.04 0.01 -0.04 3.95 4.12 2dvyB1 SER 162 HB3 0.08 0.01 0.09 -0.04 3.93 4.08 2dvyB1 MET 163 H 0.16 0.75 0.36 -0.55 8.47 9.19 2dvyB1 MET 163 HA 0.24 0.13 0.97 -0.75 4.52 5.11 2dvyB1 MET 163 HB2 0.16 0.02 -0.17 -0.04 2.15 2.12 2dvyB1 MET 163 HB3 0.14 -0.06 -0.00 -0.04 2.03 2.07 2dvyB1 MET 163 HG2 0.16 0.13 -0.47 -0.04 2.63 2.41 2dvyB1 MET 163 HG3 0.14 0.04 -0.08 -0.04 2.56 2.62 2dvyB1 MET 163 HE3 0.12 -0.01 -0.32 -0.04 2.10 1.85 2dvyB1 VAL 164 H 0.11 0.16 0.15 -0.55 8.24 8.11 2dvyB1 VAL 164 HA -0.08 0.16 0.93 -0.75 4.13 4.38 2dvyB1 VAL 164 HB -0.79 -0.01 0.14 -0.04 2.12 1.41 2dvyB1 VAL 164 HG13 -0.46 0.04 -0.06 -0.04 0.97 0.44 2dvyB1 VAL 164 HG23 -0.81 -0.02 -0.10 -0.04 0.95 -0.02 2dvyB1 TYR 165 H -0.08 0.56 0.34 -0.55 8.29 8.56 2dvyB1 TYR 165 HA -0.08 0.13 1.04 -0.75 4.56 4.90 2dvyB1 TYR 165 HB2 0.06 -0.05 -0.08 -0.04 3.06 2.95 2dvyB1 TYR 165 HB3 0.05 0.01 -0.19 -0.04 2.98 2.81 2dvyB1 TYR 165 HD2 0.09 0.08 -0.20 -0.04 7.15 7.09 2dvyB1 TYR 165 HE2 0.01 -0.02 -0.19 -0.04 6.85 6.60 2dvyB1 VAL 166 H 0.11 0.35 0.25 -0.55 8.24 8.40 2dvyB1 VAL 166 HA -0.07 0.23 0.99 -0.75 4.13 4.52 2dvyB1 VAL 166 HB -0.21 0.00 -0.04 -0.04 2.12 1.84 2dvyB1 VAL 166 HG13 -0.31 0.02 0.01 -0.04 0.97 0.64 2dvyB1 VAL 166 HG23 -0.04 0.03 0.00 -0.04 0.95 0.90 2dvyB1 CYS 167 H 0.11 0.50 0.41 -0.55 8.50 8.98 2dvyB1 CYS 167 HA 0.29 0.48 0.99 -0.75 4.58 5.58 2dvyB1 CYS 167 HB2 0.09 -0.09 0.11 -0.04 2.97 3.05 2dvyB1 CYS 167 HB3 0.30 -0.02 -0.02 -0.04 2.97 3.18 2dvyB1 ILE 168 H 0.20 0.14 0.08 -0.55 8.25 8.13 2dvyB1 ILE 168 HA -0.04 0.17 0.74 -0.75 4.18 4.30 2dvyB1 ILE 168 HB -0.13 -0.08 0.03 -0.04 1.89 1.67 2dvyB1 ILE 168 HG12 -0.54 0.01 -0.05 -0.04 1.49 0.87 2dvyB1 ILE 168 HG13 -0.11 0.05 -0.75 -0.04 1.21 0.36 2dvyB1 ILE 168 HG23 -0.43 0.02 -0.27 -0.04 0.93 0.21 2dvyB1 ILE 168 HD13 -0.41 -0.01 -0.17 -0.04 0.88 0.26 2dvyB1 PRO 169 HA 0.12 0.23 0.58 -0.51 4.44 4.86 2dvyB1 PRO 169 HB2 0.04 -0.07 0.11 -0.04 2.28 2.32 2dvyB1 PRO 169 HB3 0.03 0.13 0.15 -0.04 2.02 2.29 2dvyB1 PRO 169 HG2 0.04 -0.04 0.09 -0.04 2.03 2.08 2dvyB1 PRO 169 HG3 0.03 0.12 0.11 -0.04 2.03 2.25 2dvyB1 PRO 169 HD2 0.02 0.05 -0.01 -0.04 3.68 3.70 2dvyB1 PRO 169 HD3 0.02 0.23 0.05 -0.04 3.65 3.91 2dvyB1 LEU 170 H 0.08 0.39 0.24 -0.55 8.37 8.53 2dvyB1 LEU 170 HA -0.03 0.04 0.31 -0.75 4.35 3.91 2dvyB1 LEU 170 HB2 -0.08 0.04 0.05 -0.04 1.64 1.61 2dvyB1 LEU 170 HB3 -0.21 -0.00 -0.00 -0.04 1.64 1.39 2dvyB1 LEU 170 HG 0.10 0.03 -0.55 -0.04 1.64 1.19 2dvyB1 LEU 170 HD13 -0.33 0.00 -0.03 -0.04 0.93 0.53 2dvyB1 LEU 170 HD23 -0.02 0.01 -0.09 -0.04 0.89 0.76 2dvyB1 THR 171 H 0.01 0.08 -0.41 -0.55 8.28 7.41 2dvyB1 THR 171 HA -0.02 0.02 0.39 -0.75 4.39 4.02 2dvyB1 THR 171 HB 0.01 -0.00 0.02 -0.04 4.32 4.31 2dvyB1 THR 171 HG23 0.00 0.00 -0.02 -0.04 1.22 1.16 2dvyB1 ASN 172 H 0.04 0.66 -0.20 -0.55 8.53 8.48 2dvyB1 ASN 172 HA 0.08 0.02 0.42 -0.75 4.76 4.52 2dvyB1 ASN 172 HB2 0.08 0.05 -0.05 -0.04 2.88 2.93 2dvyB1 ASN 172 HB3 0.25 -0.09 0.16 -0.04 2.79 3.07 2dvyB1 ASN 172 HD21 0.07 0.28 0.08 -0.04 7.03 7.42 2dvyB1 ASN 172 HD22 0.14 -0.13 -0.04 -0.04 7.74 7.67 2dvyB1 VAL 173 H 0.03 0.63 -0.66 -0.55 8.24 7.69 2dvyB1 VAL 173 HA 0.14 0.14 0.99 -0.75 4.13 4.64 2dvyB1 VAL 173 HB 0.04 -0.04 -0.01 -0.04 2.12 2.07 2dvyB1 VAL 173 HG13 0.04 -0.04 -0.30 -0.04 0.97 0.63 2dvyB1 VAL 173 HG23 -0.04 0.11 0.00 -0.04 0.95 0.99 2dvyB1 GLU 174 H 0.05 0.40 0.33 -0.55 8.60 8.83 2dvyB1 GLU 174 HA 0.00 0.15 0.87 -0.75 4.29 4.56 2dvyB1 GLU 174 HB2 0.01 -0.04 0.11 -0.04 2.09 2.13 2dvyB1 GLU 174 HB3 0.00 -0.06 0.08 -0.04 1.99 1.97 2dvyB1 GLU 174 HG2 0.01 0.05 -0.12 -0.04 2.34 2.23 2dvyB1 GLU 174 HG3 0.02 0.03 -0.09 -0.04 2.34 2.26 2dvyB1 PRO 175 HA -0.00 0.07 0.36 -0.51 4.44 4.35 2dvyB1 PRO 175 HB2 -0.00 -0.04 0.09 -0.04 2.28 2.29 2dvyB1 PRO 175 HB3 0.00 0.02 0.09 -0.04 2.02 2.09 2dvyB1 PRO 175 HG2 0.00 0.04 -0.21 -0.04 2.03 1.82 2dvyB1 PRO 175 HG3 0.01 0.03 0.00 -0.04 2.03 2.03 2dvyB1 PRO 175 HD2 0.00 0.12 0.25 -0.04 3.68 4.01 2dvyB1 PRO 175 HD3 0.00 0.09 0.18 -0.04 3.65 3.88 2dvyB1 SER 176 H -0.01 0.12 0.08 -0.55 8.46 8.11 2dvyB1 SER 176 HA -0.04 0.24 0.71 -0.75 4.49 4.64 2dvyB1 SER 176 HB2 -0.01 -0.02 0.16 -0.04 3.95 4.03 2dvyB1 SER 176 HB3 -0.01 0.03 0.24 -0.04 3.93 4.15 2dvyB1 LEU 177 H -0.09 0.00 -0.01 -0.55 8.37 7.73 2dvyB1 LEU 177 HA 0.01 0.04 0.14 -0.75 4.35 3.79 2dvyB1 LEU 177 HB2 -0.44 -0.05 -0.08 -0.04 1.64 1.03 2dvyB1 LEU 177 HB3 0.00 0.01 -0.03 -0.04 1.64 1.58 2dvyB1 LEU 177 HG -0.02 -0.02 -0.13 -0.04 1.64 1.43 2dvyB1 LEU 177 HD13 -0.12 -0.02 -0.04 -0.04 0.93 0.70 2dvyB1 LEU 177 HD23 -0.18 -0.01 -0.08 -0.04 0.89 0.57 2dvyB1 ALA 178 H -0.08 -0.05 -0.69 -0.55 8.40 7.03 2dvyB1 ALA 178 HA -0.05 -0.06 0.23 -0.75 4.34 3.71 2dvyB1 ALA 178 HB3 -0.03 0.00 0.02 -0.04 1.41 1.36 2dvyB1 GLY 179 H 0.04 0.11 -0.14 -0.55 8.43 7.89 2dvyB1 GLY 179 HA2 0.02 0.05 0.32 -0.51 4.01 3.89 2dvyB1 GLY 179 HA3 0.02 -0.01 0.42 -0.51 4.01 3.93 2dvyB1 ARG 180 H 0.13 0.26 0.12 -0.55 8.46 8.41 2dvyB1 ARG 180 HA 0.01 0.02 0.50 -0.75 4.34 4.11 2dvyB1 ARG 180 HB2 0.02 -0.12 0.17 -0.04 1.90 1.93 2dvyB1 ARG 180 HB3 0.03 0.13 -0.20 -0.04 1.80 1.72 2dvyB1 ARG 180 HG2 0.05 0.05 -0.20 -0.04 1.67 1.52 2dvyB1 ARG 180 HG3 0.13 0.05 -0.22 -0.04 1.67 1.58 2dvyB1 ARG 180 HD2 0.04 0.44 0.00 -0.04 3.22 3.66 2dvyB1 ARG 180 HD3 0.03 -0.12 -0.04 -0.04 3.22 3.05 2dvyB1 VAL 181 H -0.01 0.12 0.14 -0.55 8.24 7.94 2dvyB1 VAL 181 HA -0.19 0.17 0.77 -0.75 4.13 4.12 2dvyB1 VAL 181 HB -0.09 0.15 0.00 -0.04 2.12 2.15 2dvyB1 VAL 181 HG13 -0.09 0.00 -0.26 -0.04 0.97 0.58 2dvyB1 VAL 181 HG23 -0.03 -0.02 -0.09 -0.04 0.95 0.77 2dvyB1 ALA 182 H -0.07 0.42 0.18 -0.55 8.40 8.38 2dvyB1 ALA 182 HA 0.07 0.02 0.57 -0.75 4.34 4.25 2dvyB1 ALA 182 HB3 0.07 -0.01 0.04 -0.04 1.41 1.47 2dvyB1 ARG 183 H 0.03 0.05 0.13 -0.55 8.46 8.11 2dvyB1 ARG 183 HA 0.00 0.13 0.39 -0.75 4.34 4.11 2dvyB1 ARG 183 HB2 0.01 -0.06 -0.00 -0.04 1.90 1.80 2dvyB1 ARG 183 HB3 0.00 -0.03 0.13 -0.04 1.80 1.87 2dvyB1 ARG 183 HG2 0.02 0.04 0.10 -0.04 1.67 1.79 2dvyB1 ARG 183 HG3 0.02 0.01 0.06 -0.04 1.67 1.71 2dvyB1 ARG 183 HD2 0.01 0.03 0.01 -0.04 3.22 3.23 2dvyB1 ARG 183 HD3 0.01 -0.03 0.02 -0.04 3.22 3.18 2dvyB1 ARG 184 H -0.00 0.09 0.10 -0.55 8.46 8.10 2dvyB1 ARG 184 HA -0.01 0.06 0.34 -0.75 4.34 3.98 2dvyB1 ARG 184 HB2 -0.00 -0.08 0.09 -0.04 1.90 1.87 2dvyB1 ARG 184 HB3 -0.00 0.07 -0.04 -0.04 1.80 1.79 2dvyB1 ARG 184 HG2 -0.01 0.04 0.08 -0.04 1.67 1.74 2dvyB1 ARG 184 HG3 -0.00 -0.02 0.08 -0.04 1.67 1.68 2dvyB1 ARG 184 HD2 -0.00 -0.01 0.01 -0.04 3.22 3.18 2dvyB1 ARG 184 HD3 -0.00 -0.01 0.00 -0.04 3.22 3.17 2dvyB1 ASN 185 H -0.00 0.00 -0.33 -0.55 8.53 7.65 2dvyB1 ASN 185 HA -0.00 0.23 0.62 -0.75 4.76 4.85 2dvyB1 ASN 185 HB2 -0.01 -0.08 0.05 -0.04 2.88 2.81 2dvyB1 ASN 185 HB3 -0.01 0.02 0.05 -0.04 2.79 2.81 2dvyB1 ASN 185 HD21 -0.01 -0.00 -0.10 -0.04 7.03 6.88 2dvyB1 ASN 185 HD22 -0.01 -0.05 -0.09 -0.04 7.74 7.55 2dvyB1 GLU 186 H 0.01 0.37 -0.22 -0.55 8.60 8.22 2dvyB1 GLU 186 HA 0.01 -0.06 0.38 -0.75 4.29 3.87 2dvyB1 GLU 186 HB2 0.02 -0.26 0.11 -0.04 2.09 1.93 2dvyB1 GLU 186 HB3 0.04 0.05 0.09 -0.04 1.99 2.14 2dvyB1 GLU 186 HG2 0.03 0.09 -0.33 -0.04 2.34 2.08 2dvyB1 GLU 186 HG3 0.02 0.03 -0.01 -0.04 2.34 2.33 2dvyB1 VAL 187 H 0.00 0.04 0.25 -0.55 8.24 7.98 2dvyB1 VAL 187 HA -0.01 0.41 0.86 -0.75 4.13 4.63 2dvyB1 VAL 187 HB -0.01 -0.10 0.09 -0.04 2.12 2.05 2dvyB1 VAL 187 HG13 -0.02 -0.04 -0.35 -0.04 0.97 0.53 2dvyB1 VAL 187 HG23 -0.03 -0.01 -0.30 -0.04 0.95 0.57 2dvyB1 VAL 188 H -0.01 0.60 0.26 -0.55 8.24 8.53 2dvyB1 VAL 188 HA 0.01 0.26 0.92 -0.75 4.13 4.56 2dvyB1 VAL 188 HB 0.01 0.05 0.04 -0.04 2.12 2.18 2dvyB1 VAL 188 HG13 -0.01 0.02 -0.18 -0.04 0.97 0.76 2dvyB1 VAL 188 HG23 -0.00 -0.00 -0.08 -0.04 0.95 0.82 2dvyB1 LYS 189 H 0.03 0.52 0.33 -0.55 8.42 8.74 2dvyB1 LYS 189 HA 0.04 0.24 1.12 -0.75 4.32 4.97 2dvyB1 LYS 189 HB2 0.01 -0.03 -0.04 -0.04 1.87 1.77 2dvyB1 LYS 189 HB3 0.01 0.01 -0.04 -0.04 1.79 1.73 2dvyB1 LYS 189 HG2 0.01 0.02 -0.01 -0.04 1.46 1.44 2dvyB1 LYS 189 HG3 0.02 -0.01 0.26 -0.04 1.46 1.69 2dvyB1 LYS 189 HD2 -0.00 -0.03 -0.03 -0.04 1.69 1.59 2dvyB1 LYS 189 HD3 -0.00 -0.02 -0.15 -0.04 1.68 1.47 2dvyB1 LYS 189 HE2 -0.02 0.01 -0.11 -0.04 2.99 2.83 2dvyB1 LYS 189 HE3 -0.01 0.00 -0.07 -0.04 2.99 2.88 2dvyB1 TYR 190 H 0.12 0.93 0.41 -0.55 8.29 9.19 2dvyB1 TYR 190 HA 0.01 0.23 1.08 -0.75 4.56 5.13 2dvyB1 TYR 190 HB2 0.05 0.02 -0.14 -0.04 3.06 2.94 2dvyB1 TYR 190 HB3 0.07 -0.04 0.05 -0.04 2.98 3.01 2dvyB1 TYR 190 HD2 0.09 0.13 -0.04 -0.04 7.15 7.29 2dvyB1 TYR 190 HE2 0.06 -0.05 -0.04 -0.04 6.85 6.78 2dvyB1 GLU 191 H -0.28 0.27 0.13 -0.55 8.60 8.17 2dvyB1 GLU 191 HA -0.24 0.09 0.68 -0.75 4.29 4.07 2dvyB1 GLU 191 HB2 -0.22 0.02 0.18 -0.04 2.09 2.03 2dvyB1 GLU 191 HB3 -0.19 0.02 -0.01 -0.04 1.99 1.77 2dvyB1 GLU 191 HG2 -0.12 0.03 -0.08 -0.04 2.34 2.13 2dvyB1 GLU 191 HG3 -0.10 -0.04 -0.06 -0.04 2.34 2.10 2dvyB1 VAL 192 H -0.23 0.54 0.34 -0.55 8.24 8.34 2dvyB1 VAL 192 HA -0.32 0.08 0.50 -0.75 4.13 3.64 2dvyB1 VAL 192 HB -0.03 0.19 0.14 -0.04 2.12 2.38 2dvyB1 VAL 192 HG13 0.05 -0.05 -0.27 -0.04 0.97 0.65 2dvyB1 VAL 192 HG23 0.19 0.00 -0.10 -0.04 0.95 1.00 2dvyB1 PRO 193 HA -0.05 0.09 0.55 -0.51 4.44 4.51 2dvyB1 PRO 193 HB2 -0.00 -0.13 0.14 -0.04 2.28 2.24 2dvyB1 PRO 193 HB3 -0.02 0.16 0.16 -0.04 2.02 2.28 2dvyB1 PRO 193 HG2 0.05 -0.22 0.25 -0.04 2.03 2.07 2dvyB1 PRO 193 HG3 0.09 0.08 0.16 -0.04 2.03 2.32 2dvyB1 PRO 193 HD2 0.05 0.04 0.27 -0.04 3.68 4.00 2dvyB1 PRO 193 HD3 -0.20 0.51 0.38 -0.04 3.65 4.30 2dvyB1 VAL 194 H -0.02 0.26 0.25 -0.55 8.24 8.19 2dvyB1 VAL 194 HA 0.01 0.06 0.29 -0.75 4.13 3.74 2dvyB1 VAL 194 HB 0.02 0.11 0.19 -0.04 2.12 2.39 2dvyB1 VAL 194 HG13 0.00 -0.00 0.08 -0.04 0.97 1.00 2dvyB1 VAL 194 HG23 0.02 0.01 -0.02 -0.04 0.95 0.92 2dvyB1 ASP 195 H -0.01 0.01 -0.63 -0.55 8.40 7.22 2dvyB1 ASP 195 HA -0.02 0.09 0.49 -0.75 4.63 4.43 2dvyB1 ASP 195 HB2 -0.01 -0.03 0.09 -0.04 2.71 2.72 2dvyB1 ASP 195 HB3 -0.02 0.04 -0.00 -0.04 2.70 2.67 2dvyB1 LEU 196 H 0.00 0.32 0.06 -0.55 8.37 8.21 2dvyB1 LEU 196 HA -0.03 0.02 0.31 -0.75 4.35 3.90 2dvyB1 LEU 196 HB2 0.05 0.05 0.20 -0.04 1.64 1.90 2dvyB1 LEU 196 HB3 0.04 -0.03 -0.01 -0.04 1.64 1.60 2dvyB1 LEU 196 HG 0.02 -0.02 0.02 -0.04 1.64 1.63 2dvyB1 LEU 196 HD13 0.23 0.01 -0.02 -0.04 0.93 1.11 2dvyB1 LEU 196 HD23 -0.05 -0.02 -0.13 -0.04 0.89 0.65 2dvyB1 MET 197 H 0.01 0.25 -0.32 -0.55 8.47 7.87 2dvyB1 MET 197 HA 0.00 0.00 0.30 -0.75 4.52 4.06 2dvyB1 MET 197 HB2 0.02 0.14 -0.01 -0.04 2.15 2.25 2dvyB1 MET 197 HB3 0.04 -0.00 -0.11 -0.04 2.03 1.92 2dvyB1 MET 197 HG2 0.05 -0.03 -0.10 -0.04 2.63 2.50 2dvyB1 MET 197 HG3 0.03 -0.00 -0.16 -0.04 2.56 2.39 2dvyB1 MET 197 HE3 0.03 -0.00 -0.13 -0.04 2.10 1.96 2dvyB1 LYS 198 H -0.02 0.41 -0.25 -0.55 8.42 8.00 2dvyB1 LYS 198 HA -0.05 0.01 0.42 -0.75 4.32 3.95 2dvyB1 LYS 198 HB2 -0.06 0.12 0.22 -0.04 1.87 2.10 2dvyB1 LYS 198 HB3 -0.08 -0.06 0.07 -0.04 1.79 1.68 2dvyB1 LYS 198 HG2 -0.01 -0.07 0.09 -0.04 1.46 1.42 2dvyB1 LYS 198 HG3 -0.02 0.12 0.16 -0.04 1.46 1.68 2dvyB1 LYS 198 HD2 -0.04 -0.02 0.02 -0.04 1.69 1.61 2dvyB1 LYS 198 HD3 -0.01 -0.03 0.00 -0.04 1.68 1.60 2dvyB1 LYS 198 HE2 -0.01 0.00 -0.02 -0.04 2.99 2.92 2dvyB1 LYS 198 HE3 -0.04 0.00 0.01 -0.04 2.99 2.93 2dvyB1 GLU 199 H -0.07 0.61 -0.04 -0.55 8.60 8.55 2dvyB1 GLU 199 HA -0.15 0.03 0.46 -0.75 4.29 3.87 2dvyB1 GLU 199 HB2 -0.10 0.07 0.07 -0.04 2.09 2.09 2dvyB1 GLU 199 HB3 -0.14 0.02 -0.01 -0.04 1.99 1.83 2dvyB1 GLU 199 HG2 -0.08 0.02 -0.02 -0.04 2.34 2.21 2dvyB1 GLU 199 HG3 -0.10 0.02 -0.04 -0.04 2.34 2.18 2dvyB1 LEU 200 H -0.08 0.67 -0.12 -0.55 8.37 8.30 2dvyB1 LEU 200 HA -0.18 0.04 0.39 -0.75 4.35 3.86 2dvyB1 LEU 200 HB2 -0.03 0.08 0.12 -0.04 1.64 1.76 2dvyB1 LEU 200 HB3 0.01 -0.07 -0.10 -0.04 1.64 1.43 2dvyB1 LEU 200 HG -0.12 0.06 -0.05 -0.04 1.64 1.48 2dvyB1 LEU 200 HD13 -0.15 -0.03 -0.13 -0.04 0.93 0.57 2dvyB1 LEU 200 HD23 -0.22 -0.00 -0.07 -0.04 0.89 0.56 2dvyB1 LEU 201 H -0.02 0.73 -0.13 -0.55 8.37 8.40 2dvyB1 LEU 201 HA 0.11 -0.04 0.40 -0.75 4.35 4.07 2dvyB1 LEU 201 HB2 -0.02 0.14 0.23 -0.04 1.64 1.96 2dvyB1 LEU 201 HB3 0.02 -0.03 -0.01 -0.04 1.64 1.58 2dvyB1 LEU 201 HG 0.07 -0.01 0.01 -0.04 1.64 1.67 2dvyB1 LEU 201 HD13 0.06 -0.02 -0.10 -0.04 0.93 0.82 2dvyB1 LEU 201 HD23 0.16 -0.02 -0.01 -0.04 0.89 0.98 2dvyB1 LYS 202 H -0.11 0.62 -0.11 -0.55 8.42 8.26 2dvyB1 LYS 202 HA -0.03 0.01 0.32 -0.75 4.32 3.86 2dvyB1 LYS 202 HB2 -0.26 0.08 0.18 -0.04 1.87 1.83 2dvyB1 LYS 202 HB3 -0.32 -0.02 -0.02 -0.04 1.79 1.39 2dvyB1 LYS 202 HG2 -1.57 -0.03 0.03 -0.04 1.46 -0.15 2dvyB1 LYS 202 HG3 -0.49 0.03 0.05 -0.04 1.46 1.01 2dvyB1 LYS 202 HD2 -1.08 0.00 -0.03 -0.04 1.69 0.54 2dvyB1 LYS 202 HD3 -0.97 -0.05 -0.03 -0.04 1.68 0.59 2dvyB1 LYS 202 HE2 -0.29 0.01 -0.14 -0.04 2.99 2.54 2dvyB1 LYS 202 HE3 -0.29 0.03 -0.05 -0.04 2.99 2.64 2dvyB1 ALA 203 H -0.12 0.55 -0.36 -0.55 8.40 7.93 2dvyB1 ALA 203 HA -0.08 -0.00 0.33 -0.75 4.34 3.83 2dvyB1 ALA 203 HB3 -0.30 0.05 0.08 -0.04 1.41 1.20 2dvyB1 PHE 204 H -0.14 0.56 -0.01 -0.55 8.34 8.20 2dvyB1 PHE 204 HA -0.01 -0.07 0.41 -0.75 4.62 4.20 2dvyB1 PHE 204 HB2 -0.19 0.15 0.12 -0.04 3.15 3.20 2dvyB1 PHE 204 HB3 -0.27 -0.01 0.01 -0.04 3.06 2.74 2dvyB1 PHE 204 HD2 -0.27 0.04 0.01 -0.04 7.28 7.02 2dvyB1 PHE 204 HE2 -0.10 -0.04 -0.03 -0.04 7.38 7.17 2dvyB1 PHE 204 HZ -0.05 0.28 -0.07 -0.04 7.32 7.44 2dvyB1 ILE 205 H 0.14 0.43 -0.47 -0.55 8.25 7.80 2dvyB1 ILE 205 HA 0.17 -0.03 0.33 -0.75 4.18 3.90 2dvyB1 ILE 205 HB 0.39 0.21 0.12 -0.04 1.89 2.57 2dvyB1 ILE 205 HG12 0.14 -0.09 -0.01 -0.04 1.49 1.48 2dvyB1 ILE 205 HG13 0.13 0.50 0.11 -0.04 1.21 1.91 2dvyB1 ILE 205 HG23 0.21 -0.03 0.03 -0.04 0.93 1.10 2dvyB1 ILE 205 HD13 0.15 -0.07 -0.16 -0.04 0.88 0.77 2dvyB1 ILE 206 H 0.15 0.40 -0.25 -0.55 8.25 8.00 2dvyB1 ILE 206 HA 0.23 0.20 0.81 -0.75 4.18 4.66 2dvyB1 ILE 206 HB 0.08 -0.10 0.09 -0.04 1.89 1.92 2dvyB1 ILE 206 HG12 0.06 0.17 0.23 -0.04 1.49 1.91 2dvyB1 ILE 206 HG13 0.05 -0.06 -0.14 -0.04 1.21 1.02 2dvyB1 ILE 206 HG23 0.20 0.05 -0.05 -0.04 0.93 1.10 2dvyB1 ILE 206 HD13 0.02 -0.03 -0.07 -0.04 0.88 0.76 2dvyB1 ALA 207 H 0.14 0.58 0.03 -0.55 8.40 8.61 2dvyB1 ALA 207 HA 0.12 -0.05 0.40 -0.75 4.34 4.05 2dvyB1 ALA 207 HB3 0.26 0.01 0.04 -0.04 1.41 1.67 2dvyB1 SER 208 H 0.14 0.48 -0.17 -0.55 8.46 8.37 2dvyB1 SER 208 HA -0.20 0.09 0.33 -0.75 4.49 3.95 2dvyB1 SER 208 HB2 -0.23 -0.12 0.16 -0.04 3.95 3.71 2dvyB1 SER 208 HB3 -0.10 0.18 0.11 -0.04 3.93 4.07 2dvyB1 GLU 209 H -0.62 0.16 0.11 -0.55 8.60 7.71 2dvyB1 GLU 209 HA -0.75 0.24 0.44 -0.75 4.29 3.46 2dvyB1 GLU 209 HB2 -0.43 0.04 0.13 -0.04 2.09 1.79 2dvyB1 GLU 209 HB3 -0.20 -0.07 0.13 -0.04 1.99 1.81 2dvyB1 GLU 209 HG2 -0.06 -0.02 -0.06 -0.04 2.34 2.15 2dvyB1 GLU 209 HG3 -0.06 0.10 0.05 -0.04 2.34 2.39 2dvyB1 THR 210 H -0.15 0.11 0.01 -0.55 8.28 7.69 2dvyB1 THR 210 HA 0.01 0.09 0.34 -0.75 4.39 4.08 2dvyB1 THR 210 HB -0.08 -0.06 0.12 -0.04 4.32 4.26 2dvyB1 THR 210 HG23 0.12 0.02 -0.18 -0.04 1.22 1.14 2dvyB1 HIS 211 H 0.00 0.01 -0.30 -0.55 8.41 7.57 2dvyB1 HIS 211 HA 0.13 -0.03 0.29 -0.75 4.63 4.27 2dvyB1 HIS 211 HB2 0.07 -0.07 0.04 -0.04 3.26 3.26 2dvyB1 HIS 211 HB3 0.20 0.16 0.05 -0.04 3.20 3.57 2dvyB1 HIS 211 HD2 0.21 -0.04 -0.05 -0.04 6.97 7.04 2dvyB1 HIS 211 HE1 0.14 0.01 0.01 -0.04 7.75 7.87 2dvyB1 LYS 212 H 0.02 0.35 -0.47 -0.55 8.42 7.77 2dvyB1 LYS 212 HA 0.11 -0.03 0.40 -0.75 4.32 4.04 2dvyB1 LYS 212 HB2 0.16 0.24 0.23 -0.04 1.87 2.46 2dvyB1 LYS 212 HB3 0.06 -0.09 0.29 -0.04 1.79 2.01 2dvyB1 LYS 212 HG2 0.10 -0.15 -0.11 -0.04 1.46 1.25 2dvyB1 LYS 212 HG3 0.15 -0.08 0.15 -0.04 1.46 1.65 2dvyB1 LYS 212 HD2 0.07 0.12 0.13 -0.04 1.69 1.97 2dvyB1 LYS 212 HD3 0.30 0.05 0.06 -0.04 1.68 2.05 2dvyB1 LYS 212 HE2 0.18 -0.14 0.04 -0.04 2.99 3.04 2dvyB1 LYS 212 HE3 0.08 -0.14 -0.02 -0.04 2.99 2.86 2dvyB1 ASN 213 H 0.02 0.70 0.19 -0.55 8.53 8.90 2dvyB1 ASN 213 HA 0.04 -0.03 0.34 -0.75 4.76 4.36 2dvyB1 ASN 213 HB2 0.04 0.02 0.11 -0.04 2.88 3.01 2dvyB1 ASN 213 HB3 0.04 -0.05 0.03 -0.04 2.79 2.77 2dvyB1 ASN 213 HD21 0.01 0.00 -0.02 -0.04 7.03 6.99 2dvyB1 ASN 213 HD22 0.01 -0.05 -0.04 -0.04 7.74 7.62 2dvyB1 ASP 214 H 0.11 0.56 -0.62 -0.55 8.40 7.90 2dvyB1 ASP 214 HA 0.19 0.00 0.50 -0.75 4.63 4.57 2dvyB1 ASP 214 HB2 0.10 0.13 0.16 -0.04 2.71 3.06 2dvyB1 ASP 214 HB3 0.61 -0.09 -0.02 -0.04 2.70 3.16 2dvyB1 ILE 215 H -0.05 0.51 0.16 -0.55 8.25 8.33 2dvyB1 ILE 215 HA 0.16 -0.08 0.36 -0.75 4.18 3.86 2dvyB1 ILE 215 HB 0.04 0.14 0.11 -0.04 1.89 2.15 2dvyB1 ILE 215 HG12 -0.45 0.01 0.18 -0.04 1.49 1.19 2dvyB1 ILE 215 HG13 -0.06 0.02 -0.07 -0.04 1.21 1.06 2dvyB1 ILE 215 HG23 0.10 -0.02 -0.05 -0.04 0.93 0.93 2dvyB1 ILE 215 HD13 -0.37 -0.04 0.04 -0.04 0.88 0.47 2dvyB1 VAL 216 H 0.06 0.63 -0.40 -0.55 8.24 7.99 2dvyB1 VAL 216 HA 0.01 0.02 0.46 -0.75 4.13 3.86 2dvyB1 VAL 216 HB 0.04 0.04 0.00 -0.04 2.12 2.16 2dvyB1 VAL 216 HG13 -0.01 -0.01 -0.15 -0.04 0.97 0.76 2dvyB1 VAL 216 HG23 0.03 0.02 -0.08 -0.04 0.95 0.88 2dvyB1 LYS 217 H 0.04 0.62 0.04 -0.55 8.42 8.57 2dvyB1 LYS 217 HA -0.02 -0.02 0.40 -0.75 4.32 3.92 2dvyB1 LYS 217 HB2 0.00 0.02 0.20 -0.04 1.87 2.06 2dvyB1 LYS 217 HB3 -0.01 0.10 0.23 -0.04 1.79 2.07 2dvyB1 LYS 217 HG2 -0.08 -0.04 -0.02 -0.04 1.46 1.28 2dvyB1 LYS 217 HG3 -0.05 -0.01 -0.04 -0.04 1.46 1.32 2dvyB1 LYS 217 HD2 -0.01 0.00 0.04 -0.04 1.69 1.69 2dvyB1 LYS 217 HD3 -0.02 -0.03 0.01 -0.04 1.68 1.60 2dvyB1 LYS 217 HE2 -0.02 0.00 0.05 -0.04 2.99 2.99 2dvyB1 LYS 217 HE3 -0.01 -0.03 0.02 -0.04 2.99 2.93 2dvyB1 PHE 218 H 0.15 0.58 -0.27 -0.55 8.34 8.24 2dvyB1 PHE 218 HA -0.15 0.05 0.48 -0.75 4.62 4.25 2dvyB1 PHE 218 HB2 -0.20 -0.06 0.05 -0.04 3.15 2.90 2dvyB1 PHE 218 HB3 0.04 0.10 0.07 -0.04 3.06 3.24 2dvyB1 PHE 218 HD2 0.04 0.04 0.05 -0.04 7.28 7.37 2dvyB1 PHE 218 HE2 0.07 0.02 0.01 -0.04 7.38 7.44 2dvyB1 PHE 218 HZ 0.07 -0.05 0.05 -0.04 7.32 7.35 2dvyB1 LEU 219 H -0.07 0.59 -0.04 -0.55 8.37 8.30 2dvyB1 LEU 219 HA -0.63 0.00 0.56 -0.75 4.35 3.53 2dvyB1 LEU 219 HB2 -0.13 0.07 0.19 -0.04 1.64 1.73 2dvyB1 LEU 219 HB3 -0.22 -0.04 0.03 -0.04 1.64 1.37 2dvyB1 LEU 219 HG 0.05 0.53 0.18 -0.04 1.64 2.37 2dvyB1 LEU 219 HD13 -0.03 -0.03 -0.08 -0.04 0.93 0.75 2dvyB1 LEU 219 HD23 -0.21 -0.05 -0.03 -0.04 0.89 0.55 2dvyB1 ARG 220 H -0.12 0.67 0.04 -0.55 8.46 8.49 2dvyB1 ARG 220 HA -0.12 -0.08 0.30 -0.75 4.34 3.68 2dvyB1 ARG 220 HB2 -0.06 0.14 0.09 -0.04 1.90 2.03 2dvyB1 ARG 220 HB3 -0.06 -0.17 0.07 -0.04 1.80 1.61 2dvyB1 ARG 220 HG2 -0.10 -0.09 0.03 -0.04 1.67 1.47 2dvyB1 ARG 220 HG3 -0.08 0.21 0.11 -0.04 1.67 1.87 2dvyB1 ARG 220 HD2 -0.04 -0.03 -0.11 -0.04 3.22 3.00 2dvyB1 ARG 220 HD3 -0.03 0.00 -0.12 -0.04 3.22 3.02 2dvyB1 SER 221 H -0.15 0.06 -1.05 -0.55 8.46 6.77 2dvyB1 SER 221 HA -0.05 0.19 0.52 -0.75 4.49 4.41 2dvyB1 SER 221 HB2 -0.03 -0.12 0.08 -0.04 3.95 3.84 2dvyB1 SER 221 HB3 -0.07 0.19 0.20 -0.04 3.93 4.21 2dvyB1 ILE 222 H -0.28 0.37 0.05 -0.55 8.25 7.85 2dvyB1 ILE 222 HA -0.03 0.06 0.58 -0.75 4.18 4.04 2dvyB1 ILE 222 HB -0.05 -0.09 0.17 -0.04 1.89 1.88 2dvyB1 ILE 222 HG12 -0.37 0.04 -0.04 -0.04 1.49 1.08 2dvyB1 ILE 222 HG13 -0.33 -0.02 -0.03 -0.04 1.21 0.79 2dvyB1 ILE 222 HG23 -0.54 -0.01 0.18 -0.04 0.93 0.53 2dvyB1 ILE 222 HD13 -0.22 -0.03 -0.00 -0.04 0.88 0.58 2dvyB1 ILE 223 H -0.08 0.43 -0.71 -0.55 8.25 7.34 2dvyB1 ILE 223 HA 0.12 0.08 0.72 -0.75 4.18 4.34 2dvyB1 ILE 223 HB 0.05 -0.12 0.08 -0.04 1.89 1.86 2dvyB1 ILE 223 HG12 -0.13 0.20 -0.09 -0.04 1.49 1.43 2dvyB1 ILE 223 HG13 0.01 -0.18 -0.33 -0.04 1.21 0.66 2dvyB1 ILE 223 HG23 -0.34 0.03 -0.25 -0.04 0.93 0.33 2dvyB1 ILE 223 HD13 -0.24 -0.02 -0.14 -0.04 0.88 0.43 2dvyB1 GLY 224 H 0.20 0.04 0.09 -0.55 8.43 8.21 2dvyB1 GLY 224 HA2 0.06 0.04 0.25 -0.51 4.01 3.86 2dvyB1 GLY 224 HA3 0.10 -0.09 0.35 -0.51 4.01 3.86 2dvyB1 THR 225 H 0.03 0.16 -0.62 -0.55 8.28 7.30 2dvyB1 THR 225 HA 0.03 0.08 0.51 -0.75 4.39 4.26 2dvyB1 THR 225 HB -0.03 0.03 0.13 -0.04 4.32 4.41 2dvyB1 THR 225 HG23 0.00 -0.02 0.00 -0.04 1.22 1.16