============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 23 rings ring int. center anis. iso. PHE 2 1.000 36.281 26.261 31.640 -99.200 -91.000 HIS 13 0.900 27.838 35.377 16.383 -99.200 -91.000 PHE 15 1.000 30.402 37.487 26.567 -99.200 -91.000 PHE 42 1.000 29.513 41.087 23.277 -99.200 -91.000 HIS 52 0.900 50.574 42.458 24.118 -99.200 -91.000 PHE 99 1.000 45.744 13.283 27.872 -99.200 -91.000 HIS 110 0.900 35.556 15.334 8.789 -99.200 -91.000 PHE 116 1.000 47.533 18.888 -0.554 -99.200 -91.000 TYR 130 0.840 51.757 13.597 25.917 -99.200 -91.000 TYR 133 0.840 56.335 21.780 12.782 -99.200 -91.000 PHE 134 1.000 50.443 22.841 17.290 -99.200 -91.000 TYR 141 0.840 54.986 14.716 0.737 -99.200 -91.000 PHE 146 1.000 49.949 14.412 0.072 -99.200 -91.000 TYR 160 0.840 46.665 13.833 5.754 -99.200 -91.000 HIS 163 0.900 46.068 24.391 16.822 -99.200 -91.000 TYR 167 0.840 46.653 27.990 21.386 -99.200 -91.000 TYR 169 0.840 47.699 29.546 27.141 -99.200 -91.000 PHE 173 1.000 53.195 27.383 29.062 -99.200 -91.000 TYR 177 0.840 53.932 32.144 24.138 -99.200 -91.000 TRP 180 1.040 60.423 30.326 27.261 -99.200 -91.000 TRP6 180 1.020 58.556 28.889 27.324 -99.200 -91.000 TYR 198 0.840 63.721 26.915 18.831 -99.200 -91.000 HIS 204 0.900 46.585 15.655 25.108 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1vh3A1 SER 2 HA -0.07 0.03 0.08 -0.75 4.49 3.78 1vh3A1 SER 2 HB2 0.01 -0.02 0.08 -0.04 3.95 3.98 1vh3A1 SER 2 HB3 0.04 -0.04 0.08 -0.04 3.93 3.96 1vh3A1 PHE 3 H 0.32 0.15 0.06 -0.55 8.34 8.32 1vh3A1 PHE 3 HA 0.03 0.05 0.15 -0.75 4.62 4.10 1vh3A1 PHE 3 HB2 0.04 0.05 -0.04 -0.04 3.15 3.15 1vh3A1 PHE 3 HB3 0.03 -0.04 0.01 -0.04 3.06 3.02 1vh3A1 PHE 3 HD2 0.02 0.03 -0.17 -0.04 7.28 7.11 1vh3A1 PHE 3 HE2 0.00 -0.01 -0.15 -0.04 7.38 7.18 1vh3A1 PHE 3 HZ -0.00 0.28 -0.45 -0.04 7.32 7.10 1vh3A1 THR 4 H 0.19 0.65 0.37 -0.55 8.28 8.95 1vh3A1 THR 4 HA 0.00 0.11 0.97 -0.75 4.39 4.72 1vh3A1 THR 4 HB 0.09 -0.06 0.02 -0.04 4.32 4.33 1vh3A1 THR 4 HG23 0.05 -0.02 -0.20 -0.04 1.22 1.01 1vh3A1 VAL 5 H 0.08 1.02 0.49 -0.55 8.24 9.28 1vh3A1 VAL 5 HA 0.16 0.21 1.23 -0.75 4.13 4.97 1vh3A1 VAL 5 HB 0.11 -0.01 0.20 -0.04 2.12 2.38 1vh3A1 VAL 5 HG13 0.10 0.00 -0.22 -0.04 0.97 0.82 1vh3A1 VAL 5 HG23 0.26 0.01 -0.07 -0.04 0.95 1.11 1vh3A1 ILE 6 H 0.12 0.46 0.18 -0.55 8.25 8.46 1vh3A1 ILE 6 HA 0.10 0.31 1.15 -0.75 4.18 4.98 1vh3A1 ILE 6 HB 0.09 -0.07 0.00 -0.04 1.89 1.88 1vh3A1 ILE 6 HG12 0.06 0.03 -0.19 -0.04 1.49 1.34 1vh3A1 ILE 6 HG13 0.09 -0.05 -0.56 -0.04 1.21 0.64 1vh3A1 ILE 6 HG23 0.05 -0.01 -0.23 -0.04 0.93 0.70 1vh3A1 ILE 6 HD13 0.05 -0.01 -0.18 -0.04 0.88 0.71 1vh3A1 ILE 7 H 0.11 0.75 0.29 -0.55 8.25 8.85 1vh3A1 ILE 7 HA 0.09 0.26 0.99 -0.75 4.18 4.76 1vh3A1 ILE 7 HB 0.14 -0.08 0.18 -0.04 1.89 2.08 1vh3A1 ILE 7 HG12 0.11 0.13 -0.09 -0.04 1.49 1.59 1vh3A1 ILE 7 HG13 0.14 -0.05 -0.23 -0.04 1.21 1.02 1vh3A1 ILE 7 HG23 0.10 0.07 -0.10 -0.04 0.93 0.96 1vh3A1 ILE 7 HD13 0.23 -0.00 -0.21 -0.04 0.88 0.85 1vh3A1 PRO 8 HA 0.04 0.15 0.59 -0.51 4.44 4.71 1vh3A1 PRO 8 HB2 0.04 -0.07 0.07 -0.04 2.28 2.28 1vh3A1 PRO 8 HB3 0.03 0.04 0.09 -0.04 2.02 2.13 1vh3A1 PRO 8 HG2 0.07 -0.08 0.08 -0.04 2.03 2.05 1vh3A1 PRO 8 HG3 0.06 0.08 -0.01 -0.04 2.03 2.12 1vh3A1 PRO 8 HD2 0.07 0.04 0.18 -0.04 3.68 3.92 1vh3A1 PRO 8 HD3 0.08 0.40 0.12 -0.04 3.65 4.21 1vh3A1 ALA 9 H 0.04 0.98 0.36 -0.55 8.40 9.23 1vh3A1 ALA 9 HA 0.05 0.06 0.93 -0.75 4.34 4.62 1vh3A1 ALA 9 HB3 0.06 0.02 -0.02 -0.04 1.41 1.42 1vh3A1 ARG 10 H 0.04 0.13 -0.07 -0.55 8.46 8.01 1vh3A1 ARG 10 HA 0.03 0.09 0.32 -0.75 4.34 4.02 1vh3A1 ARG 10 HB2 0.04 0.03 -0.05 -0.04 1.90 1.88 1vh3A1 ARG 10 HB3 0.04 0.00 0.04 -0.04 1.80 1.84 1vh3A1 ARG 10 HG2 0.03 -0.01 0.03 -0.04 1.67 1.68 1vh3A1 ARG 10 HG3 0.03 0.02 0.02 -0.04 1.67 1.70 1vh3A1 ARG 10 HD2 0.04 0.11 0.02 -0.04 3.22 3.34 1vh3A1 ARG 10 HD3 0.04 -0.05 -0.04 -0.04 3.22 3.13 1vh3A1 PRO 28 HA 0.07 0.03 0.14 -0.51 4.44 4.17 1vh3A1 PRO 28 HB2 -0.03 -0.13 -0.03 -0.04 2.28 2.06 1vh3A1 PRO 28 HB3 0.05 0.02 0.05 -0.04 2.02 2.10 1vh3A1 PRO 28 HG2 -0.12 -0.01 0.02 -0.04 2.03 1.88 1vh3A1 PRO 28 HG3 0.02 0.03 0.01 -0.04 2.03 2.05 1vh3A1 PRO 28 HD2 -0.01 0.01 0.02 -0.04 3.68 3.67 1vh3A1 PRO 28 HD3 0.03 0.01 0.03 -0.04 3.65 3.67 1vh3A1 ILE 30 HA 0.10 0.04 0.40 -0.75 4.18 3.97 1vh3A1 ILE 30 HB 0.19 0.01 -0.07 -0.04 1.89 1.97 1vh3A1 ILE 30 HG12 0.12 -0.04 -0.48 -0.04 1.49 1.05 1vh3A1 ILE 30 HG13 0.19 -0.06 -0.30 -0.04 1.21 1.00 1vh3A1 ILE 30 HG23 0.09 0.00 0.06 -0.04 0.93 1.04 1vh3A1 ILE 30 HD13 0.19 0.01 -0.14 -0.04 0.88 0.89 1vh3A1 GLN 31 H -0.13 0.25 -0.69 -0.55 8.47 7.34 1vh3A1 GLN 31 HA -0.80 0.03 0.37 -0.75 4.36 3.20 1vh3A1 GLN 31 HB2 -1.22 -0.02 0.06 -0.04 2.15 0.93 1vh3A1 GLN 31 HB3 -0.48 0.20 0.16 -0.04 2.02 1.86 1vh3A1 GLN 31 HG2 -0.48 -0.03 -0.18 -0.04 2.40 1.68 1vh3A1 GLN 31 HG3 -0.79 -0.00 0.07 -0.04 2.39 1.62 1vh3A1 GLN 31 HE21 -0.10 -0.01 0.00 -0.04 6.97 6.83 1vh3A1 GLN 31 HE22 -0.18 -0.02 -0.00 -0.04 7.69 7.45 1vh3A1 HIS 32 H 0.02 0.40 -0.03 -0.55 8.41 8.26 1vh3A1 HIS 32 HA -0.04 0.03 0.47 -0.75 4.63 4.33 1vh3A1 HIS 32 HB2 -0.02 0.03 -0.05 -0.04 3.26 3.18 1vh3A1 HIS 32 HB3 -0.02 0.02 -0.03 -0.04 3.20 3.13 1vh3A1 HIS 32 HD2 -0.03 -0.02 0.01 -0.04 6.97 6.89 1vh3A1 HIS 32 HE1 -0.03 0.01 0.03 -0.04 7.75 7.71 1vh3A1 VAL 33 H 0.11 0.16 -0.27 -0.55 8.24 7.70 1vh3A1 VAL 33 HA 0.06 0.05 0.36 -0.75 4.13 3.85 1vh3A1 VAL 33 HB 0.11 0.13 0.14 -0.04 2.12 2.46 1vh3A1 VAL 33 HG13 0.07 0.00 -0.17 -0.04 0.97 0.84 1vh3A1 VAL 33 HG23 0.06 -0.01 -0.09 -0.04 0.95 0.86 1vh3A1 PHE 34 H 0.20 0.81 -0.08 -0.55 8.34 8.71 1vh3A1 PHE 34 HA 0.07 -0.03 0.26 -0.75 4.62 4.17 1vh3A1 PHE 34 HB2 0.15 -0.00 -0.01 -0.04 3.15 3.25 1vh3A1 PHE 34 HB3 -0.15 0.15 0.21 -0.04 3.06 3.23 1vh3A1 PHE 34 HD2 0.09 -0.02 -0.09 -0.04 7.28 7.21 1vh3A1 PHE 34 HE2 0.15 0.10 -0.05 -0.04 7.38 7.54 1vh3A1 PHE 34 HZ 0.10 0.14 -0.08 -0.04 7.32 7.44 1vh3A1 GLU 35 H 0.03 0.82 0.04 -0.55 8.60 8.94 1vh3A1 GLU 35 HA -0.21 0.01 0.52 -0.75 4.29 3.86 1vh3A1 GLU 35 HB2 -0.05 0.01 0.16 -0.04 2.09 2.17 1vh3A1 GLU 35 HB3 -0.05 -0.07 0.11 -0.04 1.99 1.94 1vh3A1 GLU 35 HG2 0.04 -0.02 0.05 -0.04 2.34 2.37 1vh3A1 GLU 35 HG3 0.00 0.27 0.16 -0.04 2.34 2.74 1vh3A1 LYS 36 H -0.00 0.81 -0.08 -0.55 8.42 8.60 1vh3A1 LYS 36 HA -0.01 -0.06 0.35 -0.75 4.32 3.84 1vh3A1 ALA 37 H -0.05 0.64 -0.32 -0.55 8.40 8.12 1vh3A1 ALA 37 HA 0.01 -0.05 0.41 -0.75 4.34 3.96 1vh3A1 ALA 37 HB3 -0.04 0.04 0.06 -0.04 1.41 1.43 1vh3A1 LEU 38 H -0.23 0.50 -0.05 -0.55 8.37 8.04 1vh3A1 LEU 38 HA -0.14 -0.00 0.41 -0.75 4.35 3.86 1vh3A1 LEU 38 HB2 -0.19 0.13 0.25 -0.04 1.64 1.80 1vh3A1 LEU 38 HB3 -0.12 -0.06 0.08 -0.04 1.64 1.50 1vh3A1 LEU 38 HG -0.71 0.14 0.06 -0.04 1.64 1.09 1vh3A1 LEU 38 HD13 -0.23 -0.01 0.01 -0.04 0.93 0.65 1vh3A1 LEU 38 HD23 -0.18 -0.02 0.01 -0.04 0.89 0.66 1vh3A1 GLN 39 H -0.05 0.44 -0.19 -0.55 8.47 8.12 1vh3A1 GLN 39 HA -0.02 -0.00 0.33 -0.75 4.36 3.91 1vh3A1 GLN 39 HB2 -0.01 0.23 0.15 -0.04 2.15 2.47 1vh3A1 GLN 39 HB3 0.00 -0.11 0.01 -0.04 2.02 1.88 1vh3A1 GLN 39 HG2 -0.01 -0.05 0.06 -0.04 2.40 2.36 1vh3A1 GLN 39 HG3 -0.02 0.04 0.04 -0.04 2.39 2.41 1vh3A1 GLN 39 HE21 -0.00 -0.06 0.00 -0.04 6.97 6.87 1vh3A1 GLN 39 HE22 -0.01 0.06 -0.05 -0.04 7.69 7.64 1vh3A1 SER 40 H 0.02 0.47 -0.47 -0.55 8.46 7.94 1vh3A1 SER 40 HA 0.09 -0.07 0.38 -0.75 4.49 4.13 1vh3A1 SER 40 HB2 0.21 -0.10 0.06 -0.04 3.95 4.07 1vh3A1 SER 40 HB3 0.10 0.03 0.19 -0.04 3.93 4.21 1vh3A1 GLY 41 H 0.01 0.42 -0.24 -0.55 8.43 8.07 1vh3A1 GLY 41 HA2 -0.04 0.01 0.24 -0.51 4.01 3.71 1vh3A1 GLY 41 HA3 0.02 0.08 0.65 -0.51 4.01 4.25 1vh3A1 ALA 42 H -0.05 0.07 -0.09 -0.55 8.40 7.78 1vh3A1 ALA 42 HA -1.20 0.16 0.43 -0.75 4.34 2.97 1vh3A1 ALA 42 HB3 0.00 -0.00 -0.00 -0.04 1.41 1.37 1vh3A1 SER 43 H -0.34 0.67 0.27 -0.55 8.46 8.51 1vh3A1 SER 43 HA -0.12 0.13 0.67 -0.75 4.49 4.42 1vh3A1 SER 43 HB2 -0.08 -0.09 0.14 -0.04 3.95 3.87 1vh3A1 SER 43 HB3 -0.16 0.04 0.02 -0.04 3.93 3.79 1vh3A1 ARG 44 H -0.10 0.13 -0.27 -0.55 8.46 7.66 1vh3A1 ARG 44 HA -0.00 0.06 0.34 -0.75 4.34 3.98 1vh3A1 ARG 44 HB2 -0.01 0.24 -0.03 -0.04 1.90 2.06 1vh3A1 ARG 44 HB3 0.00 -0.09 0.01 -0.04 1.80 1.67 1vh3A1 ARG 44 HG2 0.04 -0.04 -0.23 -0.04 1.67 1.40 1vh3A1 ARG 44 HG3 0.02 0.02 0.04 -0.04 1.67 1.70 1vh3A1 ARG 44 HD2 0.01 0.05 -0.02 -0.04 3.22 3.21 1vh3A1 ARG 44 HD3 0.02 -0.04 -0.09 -0.04 3.22 3.06 1vh3A1 VAL 45 H 0.05 0.25 0.08 -0.55 8.24 8.08 1vh3A1 VAL 45 HA 0.08 0.27 0.98 -0.75 4.13 4.70 1vh3A1 VAL 45 HB 0.05 -0.00 0.13 -0.04 2.12 2.26 1vh3A1 VAL 45 HG13 0.13 0.00 -0.18 -0.04 0.97 0.88 1vh3A1 VAL 45 HG23 -0.06 -0.01 -0.24 -0.04 0.95 0.60 1vh3A1 ILE 46 H 0.11 0.85 0.34 -0.55 8.25 8.99 1vh3A1 ILE 46 HA 0.10 0.26 0.89 -0.75 4.18 4.68 1vh3A1 ILE 46 HB 0.07 -0.08 -0.01 -0.04 1.89 1.82 1vh3A1 ILE 46 HG12 0.05 0.03 -0.23 -0.04 1.49 1.30 1vh3A1 ILE 46 HG13 0.06 -0.02 -0.26 -0.04 1.21 0.95 1vh3A1 ILE 46 HG23 0.03 -0.01 -0.42 -0.04 0.93 0.50 1vh3A1 ILE 46 HD13 0.03 0.00 -0.19 -0.04 0.88 0.69 1vh3A1 ILE 47 H 0.05 0.62 0.26 -0.55 8.25 8.63 1vh3A1 ILE 47 HA 0.10 0.14 0.88 -0.75 4.18 4.54 1vh3A1 ILE 47 HB -0.04 0.01 0.17 -0.04 1.89 1.99 1vh3A1 ILE 47 HG12 -0.09 0.05 -0.06 -0.04 1.49 1.35 1vh3A1 ILE 47 HG13 0.07 -0.04 -0.08 -0.04 1.21 1.12 1vh3A1 ILE 47 HG23 0.02 -0.01 -0.26 -0.04 0.93 0.63 1vh3A1 ILE 47 HD13 0.28 -0.01 -0.20 -0.04 0.88 0.91 1vh3A1 ALA 48 H 0.05 0.66 0.17 -0.55 8.40 8.74 1vh3A1 ALA 48 HA 0.02 0.20 0.78 -0.75 4.34 4.58 1vh3A1 ALA 48 HB3 0.02 -0.03 -0.08 -0.04 1.41 1.28 1vh3A1 THR 49 H 0.02 0.66 0.34 -0.55 8.28 8.74 1vh3A1 THR 49 HA 0.03 0.12 0.80 -0.75 4.39 4.58 1vh3A1 THR 49 HB 0.01 0.03 -0.18 -0.04 4.32 4.14 1vh3A1 THR 49 HG23 -0.01 -0.02 -0.18 -0.04 1.22 0.98 1vh3A1 ASP 50 H 0.02 0.13 0.12 -0.55 8.40 8.13 1vh3A1 ASP 50 HA 0.03 0.56 0.78 -0.75 4.63 5.24 1vh3A1 ASP 50 HB2 0.03 -0.07 -0.10 -0.04 2.71 2.53 1vh3A1 ASP 50 HB3 0.06 0.07 -0.34 -0.04 2.70 2.45 1vh3A1 ASN 51 H 0.01 0.16 0.05 -0.55 8.53 8.20 1vh3A1 ASN 51 HA 0.00 0.18 0.85 -0.75 4.76 5.04 1vh3A1 ASN 51 HB2 0.01 0.18 -0.07 -0.04 2.88 2.95 1vh3A1 ASN 51 HB3 0.01 0.04 0.12 -0.04 2.79 2.92 1vh3A1 ASN 51 HD21 0.00 0.00 0.05 -0.04 7.03 7.05 1vh3A1 ASN 51 HD22 0.01 0.14 0.09 -0.04 7.74 7.93 1vh3A1 GLU 52 H -0.00 0.25 0.14 -0.55 8.60 8.44 1vh3A1 GLU 52 HA -0.01 0.12 0.28 -0.75 4.29 3.92 1vh3A1 GLU 52 HB2 -0.01 -0.01 0.07 -0.04 2.09 2.10 1vh3A1 GLU 52 HB3 -0.01 0.05 0.03 -0.04 1.99 2.02 1vh3A1 GLU 52 HG2 -0.00 -0.01 0.11 -0.04 2.34 2.39 1vh3A1 GLU 52 HG3 -0.01 0.05 0.03 -0.04 2.34 2.38 1vh3A1 ASN 53 H -0.00 0.10 -0.11 -0.55 8.53 7.98 1vh3A1 ASN 53 HA -0.01 0.10 0.47 -0.75 4.76 4.57 1vh3A1 ASN 53 HB2 0.00 -0.02 0.07 -0.04 2.88 2.90 1vh3A1 ASN 53 HB3 0.00 0.07 0.00 -0.04 2.79 2.82 1vh3A1 ASN 53 HD21 0.00 0.02 0.01 -0.04 7.03 7.03 1vh3A1 ASN 53 HD22 0.00 0.03 0.01 -0.04 7.74 7.75 1vh3A1 VAL 54 H -0.00 0.10 -0.26 -0.55 8.24 7.53 1vh3A1 VAL 54 HA 0.01 0.08 0.47 -0.75 4.13 3.93 1vh3A1 VAL 54 HB 0.00 0.04 0.14 -0.04 2.12 2.26 1vh3A1 VAL 54 HG13 0.03 0.03 -0.00 -0.04 0.97 0.98 1vh3A1 VAL 54 HG23 0.02 0.01 0.04 -0.04 0.95 0.98 1vh3A1 ALA 55 H -0.02 0.50 -0.07 -0.55 8.40 8.26 1vh3A1 ALA 55 HA -0.07 0.04 0.27 -0.75 4.34 3.83 1vh3A1 ALA 55 HB3 -0.04 0.01 0.02 -0.04 1.41 1.37 1vh3A1 ASP 56 H -0.05 0.63 -0.07 -0.55 8.40 8.36 1vh3A1 ASP 56 HA -0.08 0.04 0.39 -0.75 4.63 4.23 1vh3A1 ASP 56 HB2 -0.03 0.04 0.13 -0.04 2.71 2.80 1vh3A1 ASP 56 HB3 -0.04 -0.02 0.01 -0.04 2.70 2.61 1vh3A1 VAL 57 H -0.05 0.48 -0.14 -0.55 8.24 7.97 1vh3A1 VAL 57 HA -0.03 0.01 0.42 -0.75 4.13 3.77 1vh3A1 VAL 57 HB 0.01 0.07 0.20 -0.04 2.12 2.35 1vh3A1 VAL 57 HG13 0.13 -0.01 -0.10 -0.04 0.97 0.94 1vh3A1 VAL 57 HG23 0.01 0.02 0.08 -0.04 0.95 1.02 1vh3A1 ALA 58 H -0.17 0.81 -0.11 -0.55 8.40 8.38 1vh3A1 ALA 58 HA -1.34 -0.03 0.28 -0.75 4.34 2.50 1vh3A1 ALA 58 HB3 -0.29 0.02 0.04 -0.04 1.41 1.14 1vh3A1 LYS 59 H -0.27 0.67 -0.09 -0.55 8.42 8.17 1vh3A1 LYS 59 HA -0.29 0.02 0.40 -0.75 4.32 3.70 1vh3A1 LYS 59 HB2 -0.14 0.06 0.21 -0.04 1.87 1.96 1vh3A1 LYS 59 HB3 -0.12 -0.06 0.04 -0.04 1.79 1.61 1vh3A1 LYS 59 HG2 -0.09 -0.06 0.05 -0.04 1.46 1.32 1vh3A1 LYS 59 HG3 -0.14 0.13 0.07 -0.04 1.46 1.48 1vh3A1 LYS 59 HD2 -0.10 -0.03 -0.04 -0.04 1.69 1.47 1vh3A1 LYS 59 HD3 -0.09 -0.01 -0.21 -0.04 1.68 1.32 1vh3A1 LYS 59 HE2 -0.05 -0.00 -0.01 -0.04 2.99 2.88 1vh3A1 LYS 59 HE3 -0.05 -0.01 -0.02 -0.04 2.99 2.87 1vh3A1 SER 60 H -0.23 0.47 -0.37 -0.55 8.46 7.78 1vh3A1 SER 60 HA -0.07 -0.02 0.41 -0.75 4.49 4.05 1vh3A1 SER 60 HB2 -0.01 -0.11 0.15 -0.04 3.95 3.93 1vh3A1 SER 60 HB3 -0.06 0.03 0.15 -0.04 3.93 4.01 1vh3A1 PHE 61 H -0.67 0.53 -0.31 -0.55 8.34 7.34 1vh3A1 PHE 61 HA -0.04 0.20 1.05 -0.75 4.62 5.08 1vh3A1 PHE 61 HB2 -0.02 -0.04 0.20 -0.04 3.15 3.25 1vh3A1 PHE 61 HB3 -0.05 -0.05 0.01 -0.04 3.06 2.93 1vh3A1 PHE 61 HD2 -0.40 0.00 -0.08 -0.04 7.28 6.76 1vh3A1 PHE 61 HE2 -0.63 -0.06 -0.18 -0.04 7.38 6.47 1vh3A1 PHE 61 HZ -0.16 -0.07 -0.22 -0.04 7.32 6.84 1vh3A1 GLY 62 H -0.14 0.49 -0.23 -0.55 8.43 8.00 1vh3A1 GLY 62 HA2 -0.04 0.02 0.28 -0.51 4.01 3.77 1vh3A1 GLY 62 HA3 0.07 0.02 0.44 -0.51 4.01 4.03 1vh3A1 ALA 63 H -0.34 0.20 -0.00 -0.55 8.40 7.71 1vh3A1 ALA 63 HA 0.02 0.19 0.89 -0.75 4.34 4.69 1vh3A1 ALA 63 HB3 -0.68 0.00 -0.17 -0.04 1.41 0.52 1vh3A1 GLU 64 H 0.07 0.23 0.22 -0.55 8.60 8.58 1vh3A1 GLU 64 HA -0.02 0.07 0.68 -0.75 4.29 4.27 1vh3A1 GLU 64 HB2 0.03 0.02 0.12 -0.04 2.09 2.22 1vh3A1 GLU 64 HB3 0.06 0.08 0.21 -0.04 1.99 2.29 1vh3A1 GLU 64 HG2 0.02 -0.06 -0.25 -0.04 2.34 2.01 1vh3A1 GLU 64 HG3 0.01 0.02 0.02 -0.04 2.34 2.35 1vh3A1 VAL 65 H -0.04 0.19 0.17 -0.55 8.24 8.02 1vh3A1 VAL 65 HA -0.03 0.24 0.94 -0.75 4.13 4.52 1vh3A1 VAL 65 HB -0.06 -0.03 0.06 -0.04 2.12 2.06 1vh3A1 VAL 65 HG13 -0.04 -0.03 -0.12 -0.04 0.97 0.74 1vh3A1 VAL 65 HG23 -0.14 0.07 -0.16 -0.04 0.95 0.68 1vh3A1 CYS 66 H -0.00 0.63 0.21 -0.55 8.50 8.80 1vh3A1 CYS 66 HA -0.00 0.27 0.83 -0.75 4.58 4.93 1vh3A1 CYS 66 HB2 0.01 0.01 -0.20 -0.04 2.97 2.75 1vh3A1 CYS 66 HB3 0.01 -0.06 0.02 -0.04 2.97 2.90 1vh3A1 THR 68 HA 0.06 -0.11 0.17 -0.75 4.39 3.76 1vh3A1 THR 68 HB 0.18 -0.11 -0.01 -0.04 4.32 4.34 1vh3A1 THR 68 HG23 0.02 0.00 -0.33 -0.04 1.22 0.88 1vh3A1 SER 69 H 0.11 0.05 0.05 -0.55 8.46 8.12 1vh3A1 SER 69 HA 0.00 0.16 0.51 -0.75 4.49 4.41 1vh3A1 SER 69 HB2 -0.05 -0.04 0.15 -0.04 3.95 3.97 1vh3A1 SER 69 HB3 -0.03 0.04 0.09 -0.04 3.93 3.99 1vh3A1 VAL 70 H -0.03 0.12 0.19 -0.55 8.24 7.97 1vh3A1 VAL 70 HA 0.01 0.14 0.50 -0.75 4.13 4.02 1vh3A1 VAL 70 HB -0.01 0.01 0.04 -0.04 2.12 2.11 1vh3A1 VAL 70 HG13 0.00 0.02 0.10 -0.04 0.97 1.05 1vh3A1 VAL 70 HG23 -0.03 -0.01 0.09 -0.04 0.95 0.97 1vh3A1 ASN 71 H -0.11 0.00 -0.16 -0.55 8.53 7.71 1vh3A1 ASN 71 HA -0.09 0.08 0.33 -0.75 4.76 4.33 1vh3A1 ASN 71 HB2 -0.17 -0.03 0.13 -0.04 2.88 2.76 1vh3A1 ASN 71 HB3 -0.15 0.05 0.12 -0.04 2.79 2.77 1vh3A1 ASN 71 HD21 -0.04 0.02 0.02 -0.04 7.03 6.98 1vh3A1 ASN 71 HD22 -0.06 0.02 0.04 -0.04 7.74 7.69 1vh3A1 HIS 72 H -0.01 0.72 0.29 -0.55 8.41 8.86 1vh3A1 HIS 72 HA 0.02 0.08 0.54 -0.75 4.63 4.52 1vh3A1 HIS 72 HB2 0.01 0.09 -0.10 -0.04 3.26 3.23 1vh3A1 HIS 72 HB3 0.02 -0.15 -0.10 -0.04 3.20 2.93 1vh3A1 HIS 72 HD2 0.01 0.17 -0.22 -0.04 6.97 6.88 1vh3A1 HIS 72 HE1 -0.00 0.00 -0.02 -0.04 7.75 7.68 1vh3A1 ASN 73 H 0.12 0.17 0.09 -0.55 8.53 8.36 1vh3A1 ASN 73 HA 0.06 0.25 0.72 -0.75 4.76 5.03 1vh3A1 ASN 73 HB2 0.06 -0.01 0.08 -0.04 2.88 2.96 1vh3A1 ASN 73 HB3 0.04 0.04 0.15 -0.04 2.79 2.98 1vh3A1 ASN 73 HD21 0.02 0.04 -0.05 -0.04 7.03 6.99 1vh3A1 ASN 73 HD22 0.04 0.01 -0.01 -0.04 7.74 7.74 1vh3A1 SER 74 H 0.10 0.19 -0.26 -0.55 8.46 7.95 1vh3A1 SER 74 HA 0.04 0.19 0.58 -0.75 4.49 4.55 1vh3A1 SER 74 HB2 0.03 -0.01 0.11 -0.04 3.95 4.04 1vh3A1 SER 74 HB3 0.07 0.15 -0.43 -0.04 3.93 3.68 1vh3A1 GLY 75 H 0.02 0.22 0.12 -0.55 8.43 8.25 1vh3A1 GLY 75 HA2 0.00 0.10 0.33 -0.51 4.01 3.93 1vh3A1 GLY 75 HA3 0.03 0.12 0.33 -0.51 4.01 3.98 1vh3A1 THR 76 H -0.08 0.07 -0.14 -0.55 8.28 7.58 1vh3A1 THR 76 HA -0.13 0.11 0.28 -0.75 4.39 3.89 1vh3A1 THR 76 HB -0.48 -0.05 -0.03 -0.04 4.32 3.72 1vh3A1 THR 76 HG23 -1.00 0.05 -0.13 -0.04 1.22 0.10 1vh3A1 GLU 77 H -0.05 -0.02 -0.41 -0.55 8.60 7.56 1vh3A1 GLU 77 HA -0.03 0.12 0.34 -0.75 4.29 3.97 1vh3A1 GLU 77 HB2 0.07 -0.11 0.10 -0.04 2.09 2.11 1vh3A1 GLU 77 HB3 0.15 0.05 0.01 -0.04 1.99 2.16 1vh3A1 GLU 77 HG2 0.15 0.13 0.04 -0.04 2.34 2.62 1vh3A1 GLU 77 HG3 0.23 -0.01 -0.04 -0.04 2.34 2.48 1vh3A1 ARG 78 H -0.19 0.47 -0.12 -0.55 8.46 8.07 1vh3A1 ARG 78 HA -1.00 0.03 0.33 -0.75 4.34 2.94 1vh3A1 ARG 78 HB2 -0.10 -0.01 -0.03 -0.04 1.90 1.73 1vh3A1 ARG 78 HB3 -0.09 0.03 0.07 -0.04 1.80 1.77 1vh3A1 ARG 78 HG2 -0.05 -0.03 -0.24 -0.04 1.67 1.31 1vh3A1 ARG 78 HG3 -0.01 0.04 -0.11 -0.04 1.67 1.55 1vh3A1 ARG 78 HD2 0.01 -0.08 -0.17 -0.04 3.22 2.94 1vh3A1 ARG 78 HD3 0.04 0.10 -0.38 -0.04 3.22 2.93 1vh3A1 LEU 79 H -0.13 0.65 -0.17 -0.55 8.37 8.18 1vh3A1 LEU 79 HA -0.06 -0.03 0.28 -0.75 4.35 3.79 1vh3A1 LEU 79 HB2 -0.12 0.13 0.10 -0.04 1.64 1.71 1vh3A1 LEU 79 HB3 -0.05 -0.03 -0.04 -0.04 1.64 1.49 1vh3A1 LEU 79 HG 0.02 -0.01 -0.18 -0.04 1.64 1.43 1vh3A1 LEU 79 HD13 0.13 0.02 -0.10 -0.04 0.93 0.94 1vh3A1 LEU 79 HD23 0.01 -0.03 -0.17 -0.04 0.89 0.67 1vh3A1 ALA 80 H -0.17 0.50 -0.22 -0.55 8.40 7.96 1vh3A1 ALA 80 HA -0.11 -0.04 0.19 -0.75 4.34 3.63 1vh3A1 ALA 80 HB3 -0.09 0.07 0.06 -0.04 1.41 1.41 1vh3A1 GLU 81 H -0.15 0.34 -0.17 -0.55 8.60 8.07 1vh3A1 GLU 81 HA 0.00 -0.01 0.34 -0.75 4.29 3.87 1vh3A1 GLU 81 HB2 0.13 -0.01 0.10 -0.04 2.09 2.26 1vh3A1 GLU 81 HB3 -0.00 0.13 0.13 -0.04 1.99 2.21 1vh3A1 GLU 81 HG2 0.04 0.03 -0.24 -0.04 2.34 2.12 1vh3A1 GLU 81 HG3 0.05 -0.04 0.04 -0.04 2.34 2.35 1vh3A1 VAL 82 H -0.06 0.50 -0.16 -0.55 8.24 7.98 1vh3A1 VAL 82 HA -0.00 -0.03 0.30 -0.75 4.13 3.64 1vh3A1 VAL 82 HB -0.02 0.10 0.08 -0.04 2.12 2.24 1vh3A1 VAL 82 HG13 0.01 -0.02 -0.21 -0.04 0.97 0.71 1vh3A1 VAL 82 HG23 -0.02 0.06 -0.11 -0.04 0.95 0.84 1vh3A1 VAL 83 H -0.04 0.74 -0.11 -0.55 8.24 8.28 1vh3A1 VAL 83 HA -0.01 -0.03 0.35 -0.75 4.13 3.69 1vh3A1 VAL 83 HB -0.01 -0.05 0.03 -0.04 2.12 2.05 1vh3A1 VAL 83 HG13 -0.05 0.06 -0.12 -0.04 0.97 0.82 1vh3A1 VAL 83 HG23 -0.04 0.03 -0.22 -0.04 0.95 0.69 1vh3A1 GLU 84 H -0.02 0.44 -0.31 -0.55 8.60 8.16 1vh3A1 GLU 84 HA -0.01 0.05 0.56 -0.75 4.29 4.13 1vh3A1 LYS 85 H -0.00 0.69 0.12 -0.55 8.42 8.67 1vh3A1 LYS 85 HA 0.00 -0.01 0.34 -0.75 4.32 3.91 1vh3A1 LYS 85 HB2 0.00 0.08 0.12 -0.04 1.87 2.02 1vh3A1 LYS 85 HB3 0.00 -0.03 -0.06 -0.04 1.79 1.67 1vh3A1 LYS 85 HG2 0.01 -0.04 0.04 -0.04 1.46 1.43 1vh3A1 LYS 85 HG3 0.01 0.03 0.05 -0.04 1.46 1.51 1vh3A1 LYS 85 HD2 0.02 -0.05 -0.02 -0.04 1.69 1.60 1vh3A1 LYS 85 HD3 0.02 0.01 -0.08 -0.04 1.68 1.58 1vh3A1 LYS 85 HE2 0.01 -0.02 0.01 -0.04 2.99 2.94 1vh3A1 LYS 85 HE3 0.01 0.04 -0.02 -0.04 2.99 2.97 1vh3A1 LEU 86 H 0.00 0.48 -0.25 -0.55 8.37 8.06 1vh3A1 LEU 86 HA 0.00 0.12 0.67 -0.75 4.35 4.40 1vh3A1 LEU 86 HB2 0.01 0.04 -0.04 -0.04 1.64 1.60 1vh3A1 LEU 86 HB3 0.01 -0.03 0.03 -0.04 1.64 1.60 1vh3A1 LEU 86 HG 0.01 0.08 -0.03 -0.04 1.64 1.66 1vh3A1 LEU 86 HD13 0.01 -0.02 -0.13 -0.04 0.93 0.76 1vh3A1 LEU 86 HD23 0.00 -0.01 -0.18 -0.04 0.89 0.67 1vh3A1 ALA 87 H -0.00 0.38 -0.52 -0.55 8.40 7.71 1vh3A1 ALA 87 HA -0.00 0.06 0.28 -0.75 4.34 3.92 1vh3A1 ALA 87 HB3 0.00 0.03 0.00 -0.04 1.41 1.40 1vh3A1 ILE 88 H 0.00 0.22 -0.13 -0.55 8.25 7.79 1vh3A1 ILE 88 HA 0.01 0.10 0.43 -0.75 4.18 3.97 1vh3A1 ILE 88 HB 0.01 -0.07 0.07 -0.04 1.89 1.85 1vh3A1 ILE 88 HG12 0.01 0.01 -0.05 -0.04 1.49 1.42 1vh3A1 ILE 88 HG13 0.02 -0.06 -0.12 -0.04 1.21 1.01 1vh3A1 ILE 88 HG23 0.03 0.02 -0.14 -0.04 0.93 0.80 1vh3A1 ILE 88 HD13 0.02 0.02 -0.14 -0.04 0.88 0.74 1vh3A1 PRO 89 HA 0.01 0.04 0.41 -0.51 4.44 4.39 1vh3A1 PRO 89 HB2 0.02 -0.15 -0.01 -0.04 2.28 2.09 1vh3A1 PRO 89 HB3 0.01 0.04 0.11 -0.04 2.02 2.14 1vh3A1 PRO 89 HG2 0.01 0.00 0.10 -0.04 2.03 2.10 1vh3A1 PRO 89 HG3 0.01 0.08 0.12 -0.04 2.03 2.20 1vh3A1 PRO 89 HD2 0.02 0.04 0.23 -0.04 3.68 3.92 1vh3A1 PRO 89 HD3 0.01 0.41 0.34 -0.04 3.65 4.37 1vh3A1 ASP 90 H 0.01 0.18 0.17 -0.55 8.40 8.20 1vh3A1 ASP 90 HA 0.01 0.01 0.34 -0.75 4.63 4.24 1vh3A1 ASP 90 HB2 0.01 -0.02 0.13 -0.04 2.71 2.79 1vh3A1 ASP 90 HB3 0.02 0.01 -0.02 -0.04 2.70 2.66 1vh3A1 ASN 91 H 0.02 0.07 -0.24 -0.55 8.53 7.84 1vh3A1 ASN 91 HA 0.04 0.08 0.52 -0.75 4.76 4.64 1vh3A1 ASN 91 HB2 0.02 -0.05 0.04 -0.04 2.88 2.86 1vh3A1 ASN 91 HB3 0.03 0.03 -0.06 -0.04 2.79 2.74 1vh3A1 ASN 91 HD21 0.03 0.02 -0.01 -0.04 7.03 7.02 1vh3A1 ASN 91 HD22 0.03 0.01 -0.09 -0.04 7.74 7.65 1vh3A1 GLU 92 H 0.03 0.47 -0.24 -0.55 8.60 8.32 1vh3A1 GLU 92 HA 0.05 0.04 0.45 -0.75 4.29 4.08 1vh3A1 GLU 92 HB2 0.03 -0.03 0.09 -0.04 2.09 2.14 1vh3A1 GLU 92 HB3 0.04 0.01 0.01 -0.04 1.99 2.01 1vh3A1 GLU 92 HG2 0.04 -0.03 -0.09 -0.04 2.34 2.22 1vh3A1 GLU 92 HG3 0.07 0.07 -0.29 -0.04 2.34 2.16 1vh3A1 ILE 93 H 0.09 0.16 0.14 -0.55 8.25 8.09 1vh3A1 ILE 93 HA 0.12 0.06 0.57 -0.75 4.18 4.17 1vh3A1 ILE 93 HB 0.16 -0.04 0.08 -0.04 1.89 2.05 1vh3A1 ILE 93 HG12 0.09 -0.01 -0.04 -0.04 1.49 1.48 1vh3A1 ILE 93 HG13 0.08 0.03 0.02 -0.04 1.21 1.31 1vh3A1 ILE 93 HG23 0.12 -0.01 -0.29 -0.04 0.93 0.70 1vh3A1 ILE 93 HD13 0.08 0.03 -0.03 -0.04 0.88 0.92 1vh3A1 ILE 94 H 0.19 0.78 0.27 -0.55 8.25 8.94 1vh3A1 ILE 94 HA 0.17 0.29 0.97 -0.75 4.18 4.86 1vh3A1 ILE 94 HB 0.19 0.13 0.09 -0.04 1.89 2.27 1vh3A1 ILE 94 HG12 0.09 -0.03 -0.16 -0.04 1.49 1.35 1vh3A1 ILE 94 HG13 0.10 0.01 -0.37 -0.04 1.21 0.91 1vh3A1 ILE 94 HG23 0.20 -0.05 -0.28 -0.04 0.93 0.76 1vh3A1 ILE 94 HD13 0.04 -0.02 -0.10 -0.04 0.88 0.77 1vh3A1 VAL 95 H 0.18 0.65 0.33 -0.55 8.24 8.84 1vh3A1 VAL 95 HA 0.04 0.37 1.11 -0.75 4.13 4.90 1vh3A1 VAL 95 HB 0.12 -0.02 0.11 -0.04 2.12 2.29 1vh3A1 VAL 95 HG13 -0.06 0.00 -0.14 -0.04 0.97 0.73 1vh3A1 VAL 95 HG23 -0.16 0.01 -0.11 -0.04 0.95 0.64 1vh3A1 ASN 96 H 0.08 0.28 0.08 -0.55 8.53 8.42 1vh3A1 ASN 96 HA 0.13 0.33 0.84 -0.75 4.76 5.31 1vh3A1 ASN 96 HB2 0.27 -0.00 0.03 -0.04 2.88 3.13 1vh3A1 ASN 96 HB3 0.21 -0.05 0.16 -0.04 2.79 3.08 1vh3A1 ASN 96 HD21 0.16 -0.15 -0.08 -0.04 7.03 6.92 1vh3A1 ASN 96 HD22 0.23 0.01 -0.10 -0.04 7.74 7.83 1vh3A1 ILE 97 H 0.07 0.47 0.13 -0.55 8.25 8.37 1vh3A1 ILE 97 HA -0.02 0.21 1.00 -0.75 4.18 4.63 1vh3A1 ILE 97 HB 0.05 -0.03 0.08 -0.04 1.89 1.96 1vh3A1 ILE 97 HG12 -0.03 0.02 -0.05 -0.04 1.49 1.39 1vh3A1 ILE 97 HG13 0.03 0.03 -0.30 -0.04 1.21 0.93 1vh3A1 ILE 97 HG23 0.01 0.01 -0.11 -0.04 0.93 0.80 1vh3A1 ILE 97 HD13 0.02 -0.01 -0.07 -0.04 0.88 0.78 1vh3A1 GLN 98 H -0.00 0.47 0.09 -0.55 8.47 8.49 1vh3A1 GLN 98 HA 0.05 -0.02 0.57 -0.75 4.36 4.21 1vh3A1 GLN 98 HB2 -0.01 0.04 0.16 -0.04 2.15 2.30 1vh3A1 GLN 98 HB3 0.03 -0.04 0.11 -0.04 2.02 2.07 1vh3A1 GLN 98 HG2 0.10 -0.10 0.05 -0.04 2.40 2.42 1vh3A1 GLN 98 HG3 0.03 0.25 0.04 -0.04 2.39 2.67 1vh3A1 GLN 98 HE21 0.19 -0.01 0.01 -0.04 6.97 7.12 1vh3A1 GLN 98 HE22 0.25 -0.09 0.00 -0.04 7.69 7.82 1vh3A1 GLY 99 H 0.05 0.30 0.29 -0.55 8.43 8.52 1vh3A1 GLY 99 HA2 0.06 0.08 0.32 -0.51 4.01 3.96 1vh3A1 GLY 99 HA3 0.06 0.07 0.42 -0.51 4.01 4.04 1vh3A1 ASP 100 H 0.02 0.09 -1.00 -0.55 8.40 6.95 1vh3A1 ASP 100 HA 0.01 0.16 0.70 -0.75 4.63 4.75 1vh3A1 ASP 100 HB2 -0.00 0.02 0.16 -0.04 2.71 2.85 1vh3A1 ASP 100 HB3 0.01 -0.03 -0.04 -0.04 2.70 2.60 1vh3A1 GLU 101 H 0.01 0.22 -0.17 -0.55 8.60 8.12 1vh3A1 GLU 101 HA -0.03 0.24 1.07 -0.75 4.29 4.82 1vh3A1 GLU 101 HB2 -0.02 0.06 0.01 -0.04 2.09 2.10 1vh3A1 GLU 101 HB3 -0.04 0.00 -0.17 -0.04 1.99 1.75 1vh3A1 GLU 101 HG2 -0.05 0.01 -0.08 -0.04 2.34 2.18 1vh3A1 GLU 101 HG3 -0.08 0.02 -0.09 -0.04 2.34 2.15 1vh3A1 PRO 102 HA -0.04 0.01 0.28 -0.51 4.44 4.18 1vh3A1 PRO 102 HB2 -0.03 -0.00 0.07 -0.04 2.28 2.27 1vh3A1 PRO 102 HB3 -0.03 -0.01 0.09 -0.04 2.02 2.03 1vh3A1 PRO 102 HG2 -0.04 0.02 0.12 -0.04 2.03 2.09 1vh3A1 PRO 102 HG3 -0.03 0.03 0.11 -0.04 2.03 2.10 1vh3A1 PRO 102 HD2 -0.04 0.04 0.34 -0.04 3.68 3.98 1vh3A1 PRO 102 HD3 -0.03 0.27 0.26 -0.04 3.65 4.11 1vh3A1 LEU 103 H -0.03 0.25 -0.03 -0.55 8.37 8.02 1vh3A1 LEU 103 HA -0.01 0.18 0.23 -0.75 4.35 3.99 1vh3A1 LEU 103 HB2 -0.01 -0.05 0.14 -0.04 1.64 1.68 1vh3A1 LEU 103 HB3 -0.02 0.23 0.07 -0.04 1.64 1.89 1vh3A1 LEU 103 HG -0.01 -0.01 -0.06 -0.04 1.64 1.52 1vh3A1 LEU 103 HD13 -0.01 -0.02 -0.12 -0.04 0.93 0.74 1vh3A1 LEU 103 HD23 -0.01 -0.02 -0.15 -0.04 0.89 0.67 1vh3A1 ILE 104 H -0.01 0.23 -0.09 -0.55 8.25 7.84 1vh3A1 ILE 104 HA -0.02 0.17 0.41 -0.75 4.18 3.98 1vh3A1 ILE 104 HB -0.01 -0.00 -0.01 -0.04 1.89 1.83 1vh3A1 ILE 104 HG12 -0.04 0.01 -0.05 -0.04 1.49 1.37 1vh3A1 ILE 104 HG13 -0.03 0.01 -0.62 -0.04 1.21 0.53 1vh3A1 ILE 104 HG23 -0.03 -0.01 -0.30 -0.04 0.93 0.55 1vh3A1 ILE 104 HD13 -0.02 0.00 -0.13 -0.04 0.88 0.69 1vh3A1 PRO 105 HA -0.00 0.12 0.55 -0.51 4.44 4.60 1vh3A1 PRO 105 HB2 -0.01 -0.10 0.12 -0.04 2.28 2.25 1vh3A1 PRO 105 HB3 -0.00 0.06 0.12 -0.04 2.02 2.16 1vh3A1 PRO 105 HG2 -0.01 0.06 0.05 -0.04 2.03 2.09 1vh3A1 PRO 105 HG3 -0.01 0.05 0.03 -0.04 2.03 2.07 1vh3A1 PRO 105 HD2 -0.02 0.11 0.07 -0.04 3.68 3.79 1vh3A1 PRO 105 HD3 -0.01 0.15 -0.13 -0.04 3.65 3.62 1vh3A1 PRO 106 HA 0.00 0.06 0.38 -0.51 4.44 4.37 1vh3A1 PRO 106 HB2 0.02 0.09 -0.18 -0.04 2.28 2.17 1vh3A1 PRO 106 HB3 0.02 0.09 -0.22 -0.04 2.02 1.87 1vh3A1 PRO 106 HG2 0.00 -0.02 0.08 -0.04 2.03 2.05 1vh3A1 PRO 106 HG3 0.00 0.18 0.18 -0.04 2.03 2.35 1vh3A1 PRO 106 HD2 0.00 0.01 0.23 -0.04 3.68 3.88 1vh3A1 PRO 106 HD3 -0.00 0.15 0.41 -0.04 3.65 4.17 1vh3A1 VAL 107 H 0.01 0.08 -0.29 -0.55 8.24 7.49 1vh3A1 VAL 107 HA 0.02 0.13 0.32 -0.75 4.13 3.84 1vh3A1 VAL 107 HB 0.00 -0.04 -0.03 -0.04 2.12 2.01 1vh3A1 VAL 107 HG13 0.01 0.01 -0.08 -0.04 0.97 0.86 1vh3A1 VAL 107 HG23 0.01 0.01 0.02 -0.04 0.95 0.95 1vh3A1 ILE 108 H -0.02 0.36 -0.38 -0.55 8.25 7.66 1vh3A1 ILE 108 HA -0.03 -0.01 0.34 -0.75 4.18 3.73 1vh3A1 ILE 108 HB -0.04 -0.02 0.00 -0.04 1.89 1.80 1vh3A1 ILE 108 HG12 -0.03 0.41 0.06 -0.04 1.49 1.88 1vh3A1 ILE 108 HG13 -0.06 -0.03 -0.15 -0.04 1.21 0.93 1vh3A1 ILE 108 HG23 -0.02 -0.01 0.02 -0.04 0.93 0.88 1vh3A1 ILE 108 HD13 -0.04 -0.03 -0.03 -0.04 0.88 0.74 1vh3A1 VAL 109 H -0.06 0.30 -0.17 -0.55 8.24 7.76 1vh3A1 VAL 109 HA -0.16 -0.04 0.23 -0.75 4.13 3.40 1vh3A1 VAL 109 HB -0.05 0.26 0.15 -0.04 2.12 2.43 1vh3A1 VAL 109 HG13 -0.32 -0.01 -0.14 -0.04 0.97 0.45 1vh3A1 VAL 109 HG23 -0.04 -0.01 -0.00 -0.04 0.95 0.85 1vh3A1 ARG 110 H -0.09 0.35 -0.25 -0.55 8.46 7.92 1vh3A1 ARG 110 HA -0.38 -0.01 0.38 -0.75 4.34 3.58 1vh3A1 GLN 111 H -0.06 0.40 -0.14 -0.55 8.47 8.12 1vh3A1 GLN 111 HA -0.02 -0.03 0.38 -0.75 4.36 3.93 1vh3A1 VAL 112 H -0.08 0.43 -0.08 -0.55 8.24 7.96 1vh3A1 VAL 112 HA -0.01 -0.03 0.22 -0.75 4.13 3.57 1vh3A1 VAL 112 HB -0.05 0.03 -0.26 -0.04 2.12 1.79 1vh3A1 VAL 112 HG13 -0.05 0.02 -0.20 -0.04 0.97 0.70 1vh3A1 VAL 112 HG23 -0.15 0.02 -0.09 -0.04 0.95 0.69 1vh3A1 ALA 113 H -0.20 0.51 -0.26 -0.55 8.40 7.90 1vh3A1 ALA 113 HA -0.06 -0.04 0.33 -0.75 4.34 3.81 1vh3A1 ALA 113 HB3 -0.27 0.03 0.06 -0.04 1.41 1.19 1vh3A1 ASP 114 H -0.04 0.61 -0.09 -0.55 8.40 8.33 1vh3A1 ASP 114 HA 0.01 -0.00 0.49 -0.75 4.63 4.38 1vh3A1 ASP 114 HB2 -0.00 0.13 0.14 -0.04 2.71 2.94 1vh3A1 ASP 114 HB3 -0.00 -0.12 0.10 -0.04 2.70 2.64 1vh3A1 ASN 115 H 0.01 0.54 -0.28 -0.55 8.53 8.26 1vh3A1 ASN 115 HA 0.08 -0.09 0.41 -0.75 4.76 4.40 1vh3A1 ASN 115 HB2 0.05 0.30 0.16 -0.04 2.88 3.35 1vh3A1 ASN 115 HB3 0.04 -0.10 0.03 -0.04 2.79 2.72 1vh3A1 ASN 115 HD21 0.09 -0.09 -0.12 -0.04 7.03 6.87 1vh3A1 ASN 115 HD22 0.09 0.02 -0.07 -0.04 7.74 7.74 1vh3A1 LEU 116 H 0.03 0.44 -0.30 -0.55 8.37 7.99 1vh3A1 LEU 116 HA 0.06 0.06 0.34 -0.75 4.35 4.06 1vh3A1 LEU 116 HB2 0.03 0.04 0.11 -0.04 1.64 1.79 1vh3A1 LEU 116 HB3 0.03 -0.03 -0.01 -0.04 1.64 1.59 1vh3A1 LEU 116 HG 0.03 0.11 -0.03 -0.04 1.64 1.71 1vh3A1 LEU 116 HD13 0.07 -0.06 -0.15 -0.04 0.93 0.76 1vh3A1 LEU 116 HD23 0.03 0.09 -0.37 -0.04 0.89 0.60 1vh3A1 ALA 117 H 0.01 0.24 -0.12 -0.55 8.40 7.99 1vh3A1 ALA 117 HA 0.01 0.07 0.67 -0.75 4.34 4.34 1vh3A1 ALA 117 HB3 -0.00 0.01 0.06 -0.04 1.41 1.44 1vh3A1 LYS 118 H -0.04 0.47 -0.05 -0.55 8.42 8.24 1vh3A1 LYS 118 HA -0.20 -0.01 0.44 -0.75 4.32 3.79 1vh3A1 LYS 118 HB2 -0.16 0.05 0.05 -0.04 1.87 1.77 1vh3A1 LYS 118 HB3 -0.21 -0.03 0.17 -0.04 1.79 1.69 1vh3A1 LYS 118 HG2 -1.47 0.01 -0.15 -0.04 1.46 -0.19 1vh3A1 LYS 118 HG3 -0.44 -0.04 0.02 -0.04 1.46 0.97 1vh3A1 LYS 118 HD2 -0.15 0.00 -0.04 -0.04 1.69 1.46 1vh3A1 LYS 118 HD3 -0.10 -0.00 -0.04 -0.04 1.68 1.50 1vh3A1 LYS 118 HE2 -0.29 0.00 -0.04 -0.04 2.99 2.63 1vh3A1 LYS 118 HE3 -0.24 -0.02 -0.02 -0.04 2.99 2.67 1vh3A1 PHE 119 H 0.05 0.66 -0.05 -0.55 8.34 8.44 1vh3A1 PHE 119 HA 0.01 0.13 0.55 -0.75 4.62 4.56 1vh3A1 PHE 119 HB2 -0.28 0.05 -0.01 -0.04 3.15 2.88 1vh3A1 PHE 119 HB3 0.00 -0.06 0.05 -0.04 3.06 3.01 1vh3A1 PHE 119 HD2 -0.33 0.02 0.01 -0.04 7.28 6.94 1vh3A1 PHE 119 HE2 -0.15 -0.03 -0.02 -0.04 7.38 7.14 1vh3A1 PHE 119 HZ -0.07 -0.05 -0.03 -0.04 7.32 7.13 1vh3A1 ASN 120 H 0.04 0.19 -0.72 -0.55 8.53 7.50 1vh3A1 ASN 120 HA 0.05 0.05 0.40 -0.75 4.76 4.51 1vh3A1 ASN 120 HB2 0.09 0.03 -0.30 -0.04 2.88 2.66 1vh3A1 ASN 120 HB3 0.05 -0.09 0.18 -0.04 2.79 2.89 1vh3A1 ASN 120 HD21 0.01 -0.05 0.03 -0.04 7.03 6.98 1vh3A1 ASN 120 HD22 0.02 -0.04 0.03 -0.04 7.74 7.71 1vh3A1 VAL 121 H 0.08 0.65 0.17 -0.55 8.24 8.59 1vh3A1 VAL 121 HA 0.06 0.10 0.78 -0.75 4.13 4.32 1vh3A1 VAL 121 HB 0.09 0.00 -0.00 -0.04 2.12 2.17 1vh3A1 VAL 121 HG13 0.29 0.04 -0.31 -0.04 0.97 0.95 1vh3A1 VAL 121 HG23 0.14 -0.02 -0.14 -0.04 0.95 0.89 1vh3A1 ASN 122 H -0.08 0.17 0.13 -0.55 8.53 8.21 1vh3A1 ASN 122 HA -0.18 0.13 0.45 -0.75 4.76 4.40 1vh3A1 ASN 122 HB2 -0.60 0.05 0.16 -0.04 2.88 2.45 1vh3A1 ASN 122 HB3 -1.39 -0.05 0.14 -0.04 2.79 1.46 1vh3A1 ASN 122 HD21 0.09 0.01 0.01 -0.04 7.03 7.11 1vh3A1 ASN 122 HD22 0.09 0.02 0.07 -0.04 7.74 7.88 1vh3A1 ALA 124 HA 0.11 -0.13 0.40 -0.75 4.34 3.96 1vh3A1 ALA 124 HB3 0.05 -0.03 0.01 -0.04 1.41 1.39 1vh3A1 SER 125 H 0.07 0.67 0.42 -0.55 8.46 9.08 1vh3A1 SER 125 HA -0.04 0.23 0.77 -0.75 4.49 4.70 1vh3A1 SER 125 HB2 0.16 0.01 -0.09 -0.04 3.95 3.99 1vh3A1 SER 125 HB3 0.17 -0.09 0.00 -0.04 3.93 3.98 1vh3A1 LEU 126 H 0.01 0.32 0.36 -0.55 8.37 8.51 1vh3A1 LEU 126 HA -0.02 0.20 1.07 -0.75 4.35 4.84 1vh3A1 LEU 126 HB2 -0.07 -0.03 -0.08 -0.04 1.64 1.42 1vh3A1 LEU 126 HB3 -0.07 -0.05 -0.08 -0.04 1.64 1.40 1vh3A1 LEU 126 HG -0.04 0.15 0.02 -0.04 1.64 1.73 1vh3A1 LEU 126 HD13 -0.02 0.02 -0.02 -0.04 0.93 0.86 1vh3A1 LEU 126 HD23 -0.06 -0.03 -0.13 -0.04 0.89 0.64 1vh3A1 ALA 127 H -0.03 0.72 0.36 -0.55 8.40 8.91 1vh3A1 ALA 127 HA 0.01 0.09 0.92 -0.75 4.34 4.61 1vh3A1 ALA 127 HB3 -0.01 -0.02 -0.25 -0.04 1.41 1.08 1vh3A1 VAL 128 H -0.03 0.60 0.28 -0.55 8.24 8.54 1vh3A1 VAL 128 HA -0.03 0.14 0.94 -0.75 4.13 4.42 1vh3A1 VAL 128 HB -0.04 0.02 -0.18 -0.04 2.12 1.88 1vh3A1 VAL 128 HG13 -0.06 0.04 -0.07 -0.04 0.97 0.83 1vh3A1 VAL 128 HG23 -0.02 0.02 0.03 -0.04 0.95 0.94 1vh3A1 LYS 129 H -0.04 0.12 0.14 -0.55 8.42 8.09 1vh3A1 LYS 129 HA -0.07 0.19 0.63 -0.75 4.32 4.31 1vh3A1 LYS 129 HB2 0.03 -0.04 0.16 -0.04 1.87 1.98 1vh3A1 LYS 129 HB3 0.07 -0.04 0.07 -0.04 1.79 1.85 1vh3A1 ILE 130 H -0.09 0.32 0.09 -0.55 8.25 8.03 1vh3A1 ILE 130 HA -0.24 0.02 0.51 -0.75 4.18 3.71 1vh3A1 ILE 130 HB 0.01 -0.03 -0.07 -0.04 1.89 1.76 1vh3A1 ILE 130 HG12 -0.07 -0.00 -0.08 -0.04 1.49 1.30 1vh3A1 ILE 130 HG13 -0.04 -0.01 -0.18 -0.04 1.21 0.94 1vh3A1 ILE 130 HG23 -0.07 -0.05 -0.24 -0.04 0.93 0.54 1vh3A1 ILE 130 HD13 -0.02 0.01 -0.26 -0.04 0.88 0.57 1vh3A1 HIS 131 H -0.17 0.04 0.20 -0.55 8.41 7.94 1vh3A1 HIS 131 HA 0.02 0.26 0.98 -0.75 4.63 5.14 1vh3A1 HIS 131 HB2 0.00 -0.03 0.05 -0.04 3.26 3.25 1vh3A1 HIS 131 HB3 0.01 -0.01 0.12 -0.04 3.20 3.27 1vh3A1 HIS 131 HD2 0.02 0.05 -0.17 -0.04 6.97 6.82 1vh3A1 HIS 131 HE1 -0.00 -0.06 0.01 -0.04 7.75 7.66 1vh3A1 ASP 132 H 0.01 0.05 0.13 -0.55 8.40 8.05 1vh3A1 ASP 132 HA 0.04 0.25 0.97 -0.75 4.63 5.13 1vh3A1 ASP 132 HB2 0.03 0.10 0.05 -0.04 2.71 2.85 1vh3A1 ASP 132 HB3 0.02 -0.00 0.16 -0.04 2.70 2.83 1vh3A1 ALA 133 H 0.03 0.28 0.12 -0.55 8.40 8.28 1vh3A1 ALA 133 HA -0.04 0.09 0.39 -0.75 4.34 4.02 1vh3A1 ALA 133 HB3 0.07 0.06 0.08 -0.04 1.41 1.58 1vh3A1 GLU 134 H 0.03 0.06 -0.26 -0.55 8.60 7.88 1vh3A1 GLU 134 HA 0.10 0.09 0.35 -0.75 4.29 4.08 1vh3A1 GLU 134 HB2 0.02 -0.04 0.06 -0.04 2.09 2.09 1vh3A1 GLU 134 HB3 0.02 0.04 -0.03 -0.04 1.99 1.98 1vh3A1 GLU 134 HG2 0.01 0.01 -0.01 -0.04 2.34 2.31 1vh3A1 GLU 134 HG3 0.02 0.05 -0.01 -0.04 2.34 2.36 1vh3A1 GLU 135 H -0.00 0.22 -0.37 -0.55 8.60 7.90 1vh3A1 GLU 135 HA -0.00 0.11 0.52 -0.75 4.29 4.16 1vh3A1 GLU 135 HB2 -0.02 0.06 0.12 -0.04 2.09 2.20 1vh3A1 GLU 135 HB3 -0.01 -0.05 0.04 -0.04 1.99 1.93 1vh3A1 GLU 135 HG2 -0.03 0.26 0.13 -0.04 2.34 2.65 1vh3A1 GLU 135 HG3 -0.05 0.06 -0.09 -0.04 2.34 2.21 1vh3A1 LEU 136 H -0.10 0.18 -0.30 -0.55 8.37 7.60 1vh3A1 LEU 136 HA -0.25 0.05 0.27 -0.75 4.35 3.66 1vh3A1 LEU 136 HB2 -0.32 0.15 0.18 -0.04 1.64 1.62 1vh3A1 LEU 136 HB3 -1.25 0.01 -0.11 -0.04 1.64 0.25 1vh3A1 LEU 136 HG -0.75 0.01 -0.04 -0.04 1.64 0.82 1vh3A1 LEU 136 HD13 -0.43 -0.00 -0.05 -0.04 0.93 0.41 1vh3A1 LEU 136 HD23 -0.86 -0.03 -0.06 -0.04 0.89 -0.10 1vh3A1 PHE 137 H 0.03 0.20 -0.38 -0.55 8.34 7.63 1vh3A1 PHE 137 HA -0.09 0.14 0.72 -0.75 4.62 4.64 1vh3A1 PHE 137 HB2 -0.10 0.03 0.06 -0.04 3.15 3.10 1vh3A1 PHE 137 HB3 -0.10 -0.03 0.17 -0.04 3.06 3.06 1vh3A1 PHE 137 HD2 -0.18 0.09 0.01 -0.04 7.28 7.16 1vh3A1 PHE 137 HE2 -0.52 -0.02 -0.04 -0.04 7.38 6.76 1vh3A1 PHE 137 HZ -1.33 -0.03 -0.08 -0.04 7.32 5.84 1vh3A1 ASN 138 H -0.01 0.44 -0.44 -0.55 8.53 7.97 1vh3A1 ASN 138 HA 0.03 0.13 0.88 -0.75 4.76 5.05 1vh3A1 ASN 138 HB2 0.02 0.02 0.05 -0.04 2.88 2.93 1vh3A1 ASN 138 HB3 0.00 0.05 0.24 -0.04 2.79 3.04 1vh3A1 ASN 138 HD21 0.00 0.01 -0.09 -0.04 7.03 6.91 1vh3A1 ASN 138 HD22 0.00 -0.02 -0.03 -0.04 7.74 7.65 1vh3A1 PRO 139 HA 0.02 0.36 0.47 -0.51 4.44 4.77 1vh3A1 PRO 139 HB2 0.02 -0.00 0.06 -0.04 2.28 2.32 1vh3A1 PRO 139 HB3 0.03 0.03 0.09 -0.04 2.02 2.13 1vh3A1 PRO 139 HG2 0.02 -0.03 0.05 -0.04 2.03 2.03 1vh3A1 PRO 139 HG3 0.02 0.02 0.09 -0.04 2.03 2.12 1vh3A1 PRO 139 HD2 0.02 -0.00 0.29 -0.04 3.68 3.95 1vh3A1 PRO 139 HD3 0.03 0.34 0.27 -0.04 3.65 4.25 1vh3A1 ASN 140 H 0.01 0.02 -0.35 -0.55 8.53 7.66 1vh3A1 ASN 140 HA 0.01 0.20 0.82 -0.75 4.76 5.04 1vh3A1 ASN 140 HB2 0.01 -0.04 0.02 -0.04 2.88 2.83 1vh3A1 ASN 140 HB3 0.01 -0.01 0.14 -0.04 2.79 2.88 1vh3A1 ASN 140 HD21 0.01 -0.00 -0.02 -0.04 7.03 6.97 1vh3A1 ASN 140 HD22 0.01 -0.02 -0.01 -0.04 7.74 7.68 1vh3A1 ALA 141 H 0.00 0.53 -0.30 -0.55 8.40 8.09 1vh3A1 ALA 141 HA -0.00 0.06 0.88 -0.75 4.34 4.53 1vh3A1 ALA 141 HB3 -0.02 0.04 0.15 -0.04 1.41 1.55 1vh3A1 VAL 142 H 0.03 0.14 0.05 -0.55 8.24 7.90 1vh3A1 VAL 142 HA 0.04 0.21 0.69 -0.75 4.13 4.33 1vh3A1 VAL 142 HB 0.14 -0.04 0.12 -0.04 2.12 2.30 1vh3A1 VAL 142 HG13 0.17 -0.02 -0.21 -0.04 0.97 0.87 1vh3A1 VAL 142 HG23 0.06 0.01 -0.06 -0.04 0.95 0.93 1vh3A1 LYS 143 H 0.04 0.76 0.40 -0.55 8.42 9.06 1vh3A1 LYS 143 HA 0.03 0.18 0.96 -0.75 4.32 4.74 1vh3A1 LYS 143 HB2 0.02 0.23 0.18 -0.04 1.87 2.26 1vh3A1 LYS 143 HB3 0.04 0.03 0.12 -0.04 1.79 1.94 1vh3A1 LYS 143 HG2 -0.00 -0.15 0.09 -0.04 1.46 1.35 1vh3A1 LYS 143 HG3 0.02 -0.03 0.06 -0.04 1.46 1.46 1vh3A1 LYS 143 HD2 -0.07 -0.10 -0.09 -0.04 1.69 1.38 1vh3A1 LYS 143 HD3 -0.01 -0.15 -0.45 -0.04 1.68 1.03 1vh3A1 LYS 143 HE2 -0.01 -0.02 -0.20 -0.04 2.99 2.71 1vh3A1 LYS 143 HE3 -0.08 -0.19 -0.36 -0.04 2.99 2.32 1vh3A1 VAL 144 H -0.01 0.60 0.37 -0.55 8.24 8.65 1vh3A1 VAL 144 HA -0.25 0.28 0.97 -0.75 4.13 4.38 1vh3A1 VAL 144 HB -0.16 -0.03 -0.13 -0.04 2.12 1.75 1vh3A1 VAL 144 HG13 -0.03 -0.00 -0.26 -0.04 0.97 0.64 1vh3A1 VAL 144 HG23 -0.73 0.01 -0.10 -0.04 0.95 0.09 1vh3A1 LEU 145 H -0.29 0.35 0.24 -0.55 8.37 8.12 1vh3A1 LEU 145 HA -0.13 0.12 0.53 -0.75 4.35 4.13 1vh3A1 LEU 145 HB2 -0.07 0.17 -0.01 -0.04 1.64 1.69 1vh3A1 LEU 145 HB3 -0.06 -0.02 -0.07 -0.04 1.64 1.46 1vh3A1 LEU 145 HG -0.05 -0.10 -0.19 -0.04 1.64 1.25 1vh3A1 LEU 145 HD13 -0.08 -0.03 0.10 -0.04 0.93 0.87 1vh3A1 LEU 145 HD23 -0.02 -0.02 -0.08 -0.04 0.89 0.74 1vh3A1 THR 146 H -0.13 0.24 0.11 -0.55 8.28 7.96 1vh3A1 THR 146 HA -0.13 0.10 1.04 -0.75 4.39 4.64 1vh3A1 THR 146 HB -0.22 -0.15 -0.39 -0.04 4.32 3.51 1vh3A1 THR 146 HG23 -0.25 0.04 -0.28 -0.04 1.22 0.69 1vh3A1 ASP 147 H -0.06 0.37 0.16 -0.55 8.40 8.32 1vh3A1 ASP 147 HA -0.02 0.20 0.71 -0.75 4.63 4.77 1vh3A1 ASP 147 HB2 0.04 -0.03 0.20 -0.04 2.71 2.88 1vh3A1 ASP 147 HB3 0.04 0.15 0.09 -0.04 2.70 2.94 1vh3A1 LYS 148 H 0.02 0.17 0.16 -0.55 8.42 8.21 1vh3A1 LYS 148 HA -0.03 0.14 0.16 -0.75 4.32 3.84 1vh3A1 LYS 148 HB2 0.01 0.05 0.11 -0.04 1.87 1.99 1vh3A1 LYS 148 HB3 0.01 0.00 0.13 -0.04 1.79 1.89 1vh3A1 LYS 148 HG2 0.06 -0.09 0.07 -0.04 1.46 1.45 1vh3A1 LYS 148 HG3 0.05 0.06 -0.19 -0.04 1.46 1.34 1vh3A1 LYS 148 HD2 0.03 0.02 0.00 -0.04 1.69 1.70 1vh3A1 LYS 148 HD3 0.02 -0.01 0.04 -0.04 1.68 1.69 1vh3A1 LYS 148 HE2 0.03 0.00 0.01 -0.04 2.99 2.99 1vh3A1 LYS 148 HE3 0.06 -0.01 0.01 -0.04 2.99 3.00 1vh3A1 ASP 149 H 0.01 -0.06 -0.32 -0.55 8.40 7.49 1vh3A1 ASP 149 HA -0.01 0.27 0.89 -0.75 4.63 5.02 1vh3A1 ASP 149 HB2 0.02 -0.05 -0.01 -0.04 2.71 2.64 1vh3A1 ASP 149 HB3 0.06 0.08 0.09 -0.04 2.70 2.90 1vh3A1 GLY 150 H -0.21 0.32 -0.16 -0.55 8.43 7.83 1vh3A1 GLY 150 HA2 -0.42 0.08 0.26 -0.51 4.01 3.42 1vh3A1 GLY 150 HA3 -0.88 0.23 0.78 -0.51 4.01 3.63 1vh3A1 TYR 151 H -0.24 -0.10 -0.08 -0.55 8.29 7.31 1vh3A1 TYR 151 HA -0.11 0.33 0.82 -0.75 4.56 4.86 1vh3A1 TYR 151 HB2 -0.02 -0.15 0.12 -0.04 3.06 2.97 1vh3A1 TYR 151 HB3 -0.01 0.12 0.05 -0.04 2.98 3.10 1vh3A1 TYR 151 HD2 0.06 -0.06 -0.10 -0.04 7.15 7.01 1vh3A1 TYR 151 HE2 0.16 0.09 -0.08 -0.04 6.85 6.98 1vh3A1 VAL 152 H -0.02 0.73 0.30 -0.55 8.24 8.70 1vh3A1 VAL 152 HA -0.19 0.05 0.53 -0.75 4.13 3.77 1vh3A1 VAL 152 HB -0.04 -0.04 0.02 -0.04 2.12 2.03 1vh3A1 VAL 152 HG13 -0.53 0.01 -0.34 -0.04 0.97 0.06 1vh3A1 VAL 152 HG23 -0.36 0.01 -0.18 -0.04 0.95 0.39 1vh3A1 LEU 153 H -0.11 0.57 0.39 -0.55 8.37 8.67 1vh3A1 LEU 153 HA 0.02 0.12 0.74 -0.75 4.35 4.48 1vh3A1 LEU 153 HB2 -0.03 0.07 0.01 -0.04 1.64 1.64 1vh3A1 LEU 153 HB3 0.02 -0.03 -0.03 -0.04 1.64 1.57 1vh3A1 LEU 153 HG 0.00 -0.02 -0.02 -0.04 1.64 1.56 1vh3A1 LEU 153 HD13 0.00 0.01 -0.20 -0.04 0.93 0.70 1vh3A1 LEU 153 HD23 -0.02 0.01 -0.15 -0.04 0.89 0.68 1vh3A1 TYR 154 H -0.10 0.28 0.21 -0.55 8.29 8.13 1vh3A1 TYR 154 HA 0.02 0.05 0.52 -0.75 4.56 4.39 1vh3A1 TYR 154 HB2 0.00 0.15 -0.46 -0.04 3.06 2.70 1vh3A1 TYR 154 HB3 -0.02 -0.05 -0.18 -0.04 2.98 2.69 1vh3A1 TYR 154 HD2 0.06 -0.00 -0.06 -0.04 7.15 7.11 1vh3A1 TYR 154 HE2 0.07 -0.10 -0.01 -0.04 6.85 6.77 1vh3A1 PHE 155 H -0.55 0.16 0.16 -0.55 8.34 7.55 1vh3A1 PHE 155 HA -0.24 0.39 1.06 -0.75 4.62 5.07 1vh3A1 PHE 155 HB2 -0.28 -0.10 -0.01 -0.04 3.15 2.72 1vh3A1 PHE 155 HB3 -0.19 0.08 0.02 -0.04 3.06 2.92 1vh3A1 PHE 155 HD2 -0.29 0.01 -0.13 -0.04 7.28 6.84 1vh3A1 PHE 155 HE2 -0.63 0.04 -0.15 -0.04 7.38 6.60 1vh3A1 PHE 155 HZ -0.13 0.04 -0.17 -0.04 7.32 7.02 1vh3A1 SER 156 H -0.03 0.73 0.33 -0.55 8.46 8.94 1vh3A1 SER 156 HA -0.07 0.03 0.61 -0.75 4.49 4.31 1vh3A1 SER 156 HB2 0.12 0.07 -0.20 -0.04 3.95 3.90 1vh3A1 SER 156 HB3 0.08 0.15 -0.17 -0.04 3.93 3.95 1vh3A1 ARG 157 H 0.04 0.10 0.20 -0.55 8.46 8.24 1vh3A1 ARG 157 HA 0.02 0.21 0.68 -0.75 4.34 4.50 1vh3A1 ARG 157 HB2 0.04 -0.10 0.16 -0.04 1.90 1.95 1vh3A1 ARG 157 HB3 0.03 -0.01 0.20 -0.04 1.80 1.97 1vh3A1 ARG 157 HG2 0.03 0.12 0.06 -0.04 1.67 1.84 1vh3A1 ARG 157 HG3 0.03 -0.14 0.01 -0.04 1.67 1.53 1vh3A1 ARG 157 HD2 0.03 -0.10 0.10 -0.04 3.22 3.21 1vh3A1 ARG 157 HD3 0.02 0.05 0.11 -0.04 3.22 3.36 1vh3A1 SER 158 H 0.06 -0.12 -0.07 -0.55 8.46 7.79 1vh3A1 SER 158 HA 0.03 0.13 0.64 -0.75 4.49 4.54 1vh3A1 SER 158 HB2 0.11 -0.05 -0.04 -0.04 3.95 3.94 1vh3A1 SER 158 HB3 0.09 0.05 -0.00 -0.04 3.93 4.03 1vh3A1 VAL 159 H -0.04 0.06 0.08 -0.55 8.24 7.78 1vh3A1 VAL 159 HA -0.08 0.16 0.48 -0.75 4.13 3.94 1vh3A1 VAL 159 HB -0.62 0.16 -0.01 -0.04 2.12 1.61 1vh3A1 VAL 159 HG13 -0.15 -0.05 0.01 -0.04 0.97 0.74 1vh3A1 VAL 159 HG23 -0.23 0.01 -0.16 -0.04 0.95 0.53 1vh3A1 ILE 160 H 0.10 0.33 0.16 -0.55 8.25 8.29 1vh3A1 ILE 160 HA 0.19 -0.08 0.18 -0.75 4.18 3.71 1vh3A1 ILE 160 HB 0.10 -0.05 -0.10 -0.04 1.89 1.81 1vh3A1 ILE 160 HG12 0.08 0.20 -0.14 -0.04 1.49 1.59 1vh3A1 ILE 160 HG13 0.05 0.02 -0.15 -0.04 1.21 1.09 1vh3A1 ILE 160 HG23 0.18 -0.01 -0.23 -0.04 0.93 0.83 1vh3A1 ILE 160 HD13 0.11 0.00 -0.33 -0.04 0.88 0.62 1vh3A1 PRO 161 HA 0.11 0.06 0.28 -0.51 4.44 4.39 1vh3A1 PRO 161 HB2 0.01 0.07 -0.05 -0.04 2.28 2.26 1vh3A1 PRO 161 HB3 -0.03 0.04 0.05 -0.04 2.02 2.04 1vh3A1 PRO 161 HG2 -0.28 -0.05 -0.18 -0.04 2.03 1.48 1vh3A1 PRO 161 HG3 -0.25 0.06 -0.01 -0.04 2.03 1.79 1vh3A1 PRO 161 HD2 -0.53 0.05 0.16 -0.04 3.68 3.31 1vh3A1 PRO 161 HD3 -0.18 0.17 0.20 -0.04 3.65 3.80 1vh3A1 TYR 162 H 0.23 0.12 0.08 -0.55 8.29 8.17 1vh3A1 TYR 162 HA 0.39 0.18 0.61 -0.75 4.56 4.99 1vh3A1 TYR 162 HB2 0.14 0.10 0.04 -0.04 3.06 3.30 1vh3A1 TYR 162 HB3 0.10 -0.05 0.09 -0.04 2.98 3.08 1vh3A1 TYR 162 HD2 0.15 -0.02 -0.18 -0.04 7.15 7.07 1vh3A1 TYR 162 HE2 0.16 0.02 -0.08 -0.04 6.85 6.91 1vh3A1 ASP 163 H -0.79 0.23 0.01 -0.55 8.40 7.31 1vh3A1 ASP 163 HA -0.22 0.18 0.79 -0.75 4.63 4.63 1vh3A1 ASP 163 HB2 -0.40 0.11 -0.01 -0.04 2.71 2.37 1vh3A1 ASP 163 HB3 -1.80 0.01 0.14 -0.04 2.70 1.00 1vh3A1 ARG 164 H 0.07 0.31 -0.06 -0.55 8.46 8.22 1vh3A1 ARG 164 HA 0.41 0.07 0.16 -0.75 4.34 4.22 1vh3A1 ARG 164 HB2 0.20 0.04 0.06 -0.04 1.90 2.16 1vh3A1 ARG 164 HB3 0.07 -0.04 0.10 -0.04 1.80 1.89 1vh3A1 ARG 164 HG2 0.10 0.05 -0.33 -0.04 1.67 1.45 1vh3A1 ARG 164 HG3 0.15 0.02 -0.02 -0.04 1.67 1.77 1vh3A1 ARG 164 HD2 0.05 -0.02 -0.02 -0.04 3.22 3.18 1vh3A1 ARG 164 HD3 0.04 0.02 -0.08 -0.04 3.22 3.16 1vh3A1 ASP 165 H -0.05 0.06 -0.15 -0.55 8.40 7.71 1vh3A1 ASP 165 HA 0.00 0.13 0.42 -0.75 4.63 4.43 1vh3A1 ASP 165 HB2 -0.05 -0.04 0.06 -0.04 2.71 2.65 1vh3A1 ASP 165 HB3 -0.02 0.05 0.03 -0.04 2.70 2.72 1vh3A1 GLN 166 H -0.25 0.12 -0.30 -0.55 8.47 7.50 1vh3A1 GLN 166 HA -0.03 0.17 0.58 -0.75 4.36 4.34 1vh3A1 GLN 166 HB2 -0.42 -0.02 0.03 -0.04 2.15 1.70 1vh3A1 GLN 166 HB3 -0.03 -0.02 -0.07 -0.04 2.02 1.85 1vh3A1 GLN 166 HG2 -0.03 0.07 -0.05 -0.04 2.40 2.34 1vh3A1 GLN 166 HG3 -0.10 -0.06 -0.04 -0.04 2.39 2.15 1vh3A1 GLN 166 HE21 0.03 0.32 0.18 -0.04 6.97 7.46 1vh3A1 GLN 166 HE22 -0.07 -0.04 0.05 -0.04 7.69 7.60 1vh3A1 PHE 167 H -0.21 0.53 -0.09 -0.55 8.34 8.01 1vh3A1 PHE 167 HA -0.02 0.14 0.73 -0.75 4.62 4.71 1vh3A1 PHE 167 HB2 -0.45 0.02 -0.00 -0.04 3.15 2.69 1vh3A1 PHE 167 HB3 -0.04 0.01 0.07 -0.04 3.06 3.05 1vh3A1 PHE 167 HD2 -0.76 0.06 -0.19 -0.04 7.28 6.35 1vh3A1 PHE 167 HE2 -0.05 0.08 -0.04 -0.04 7.38 7.34 1vh3A1 PHE 167 HZ -0.23 0.05 -0.07 -0.04 7.32 7.03 1vh3A1 ASN 169 HA 0.04 -0.04 0.37 -0.75 4.76 4.38 1vh3A1 ASN 169 HB2 0.04 -0.02 0.12 -0.04 2.88 2.97 1vh3A1 ASN 169 HB3 0.03 -0.04 0.11 -0.04 2.79 2.84 1vh3A1 ASN 169 HD21 0.03 -0.02 0.02 -0.04 7.03 7.02 1vh3A1 ASN 169 HD22 0.03 -0.01 0.04 -0.04 7.74 7.76 1vh3A1 LEU 170 H 0.06 0.42 -0.16 -0.55 8.37 8.15 1vh3A1 LEU 170 HA 0.03 0.01 0.47 -0.75 4.35 4.11 1vh3A1 LEU 170 HB2 0.14 0.11 0.22 -0.04 1.64 2.07 1vh3A1 LEU 170 HB3 0.02 0.05 0.20 -0.04 1.64 1.86 1vh3A1 LEU 170 HG -0.10 -0.12 -0.51 -0.04 1.64 0.87 1vh3A1 LEU 170 HD13 0.09 0.01 -0.07 -0.04 0.93 0.92 1vh3A1 LEU 170 HD23 -0.33 -0.03 -0.10 -0.04 0.89 0.39 1vh3A1 GLN 171 H -0.01 0.04 0.18 -0.55 8.47 8.13 1vh3A1 GLN 171 HA -0.05 0.26 0.94 -0.75 4.36 4.76 1vh3A1 GLN 171 HB2 -0.01 -0.04 0.06 -0.04 2.15 2.11 1vh3A1 GLN 171 HB3 -0.02 -0.03 0.01 -0.04 2.02 1.94 1vh3A1 GLN 171 HG2 -0.01 0.03 -0.15 -0.04 2.40 2.23 1vh3A1 GLN 171 HG3 -0.00 0.14 -0.24 -0.04 2.39 2.24 1vh3A1 GLN 171 HE21 -0.00 -0.03 -0.02 -0.04 6.97 6.87 1vh3A1 GLN 171 HE22 -0.00 0.02 -0.05 -0.04 7.69 7.61 1vh3A1 ASP 172 H -0.03 0.10 0.13 -0.55 8.40 8.05 1vh3A1 ASP 172 HA -0.06 0.22 1.00 -0.75 4.63 5.03 1vh3A1 ASP 172 HB2 -0.02 0.08 -0.05 -0.04 2.71 2.67 1vh3A1 ASP 172 HB3 -0.01 -0.02 0.14 -0.04 2.70 2.77 1vh3A1 VAL 173 H -0.10 0.27 0.09 -0.55 8.24 7.96 1vh3A1 VAL 173 HA -0.12 0.12 0.24 -0.75 4.13 3.61 1vh3A1 VAL 173 HB -0.08 -0.00 0.09 -0.04 2.12 2.08 1vh3A1 VAL 173 HG13 0.02 0.01 -0.22 -0.04 0.97 0.74 1vh3A1 VAL 173 HG23 -0.40 0.04 -0.03 -0.04 0.95 0.52 1vh3A1 GLN 174 H -0.02 0.04 -0.43 -0.55 8.47 7.51 1vh3A1 GLN 174 HA 0.01 0.19 0.76 -0.75 4.36 4.57 1vh3A1 GLN 174 HB2 -0.01 -0.01 0.02 -0.04 2.15 2.12 1vh3A1 GLN 174 HB3 0.00 0.06 0.13 -0.04 2.02 2.17 1vh3A1 GLN 174 HG2 0.00 -0.00 -0.07 -0.04 2.40 2.29 1vh3A1 GLN 174 HG3 -0.01 -0.05 -0.03 -0.04 2.39 2.26 1vh3A1 GLN 174 HE21 0.00 0.02 0.02 -0.04 6.97 6.97 1vh3A1 GLN 174 HE22 0.01 -0.02 0.03 -0.04 7.69 7.67 1vh3A1 LYS 175 H 0.01 0.55 -0.17 -0.55 8.42 8.25 1vh3A1 LYS 175 HA 0.01 0.14 0.68 -0.75 4.32 4.40 1vh3A1 LYS 175 HB2 0.02 0.09 0.07 -0.04 1.87 2.00 1vh3A1 LYS 175 HB3 0.02 0.00 0.10 -0.04 1.79 1.87 1vh3A1 LYS 175 HG2 0.00 0.00 -0.07 -0.04 1.46 1.35 1vh3A1 LYS 175 HG3 -0.00 -0.09 0.07 -0.04 1.46 1.40 1vh3A1 LYS 175 HD2 0.00 -0.04 0.05 -0.04 1.69 1.66 1vh3A1 LYS 175 HD3 0.01 0.04 0.04 -0.04 1.68 1.73 1vh3A1 LYS 175 HE2 0.00 0.02 0.00 -0.04 2.99 2.98 1vh3A1 LYS 175 HE3 -0.00 -0.03 -0.02 -0.04 2.99 2.90 1vh3A1 VAL 176 H 0.05 0.10 -0.34 -0.55 8.24 7.50 1vh3A1 VAL 176 HA 0.08 0.02 0.41 -0.75 4.13 3.89 1vh3A1 VAL 176 HB 0.11 0.11 0.08 -0.04 2.12 2.39 1vh3A1 VAL 176 HG13 0.23 -0.02 -0.25 -0.04 0.97 0.88 1vh3A1 VAL 176 HG23 0.15 0.00 -0.04 -0.04 0.95 1.02 1vh3A1 GLN 177 H 0.05 0.16 0.13 -0.55 8.47 8.26 1vh3A1 GLN 177 HA 0.05 0.13 0.67 -0.75 4.36 4.46 1vh3A1 GLN 177 HB2 0.03 0.11 0.02 -0.04 2.15 2.27 1vh3A1 GLN 177 HB3 0.03 -0.04 0.20 -0.04 2.02 2.17 1vh3A1 GLN 177 HG2 0.04 -0.05 -0.23 -0.04 2.40 2.11 1vh3A1 GLN 177 HG3 0.03 0.04 -0.04 -0.04 2.39 2.38 1vh3A1 GLN 177 HE21 0.01 0.00 -0.01 -0.04 6.97 6.92 1vh3A1 GLN 177 HE22 0.01 0.01 -0.04 -0.04 7.69 7.64 1vh3A1 LEU 178 H 0.07 0.27 0.04 -0.55 8.37 8.21 1vh3A1 LEU 178 HA 0.27 0.10 0.62 -0.75 4.35 4.58 1vh3A1 LEU 178 HB2 0.11 0.04 0.25 -0.04 1.64 2.01 1vh3A1 LEU 178 HB3 0.21 -0.02 0.05 -0.04 1.64 1.84 1vh3A1 LEU 178 HG 0.05 0.05 -0.06 -0.04 1.64 1.64 1vh3A1 LEU 178 HD13 0.05 -0.01 -0.27 -0.04 0.93 0.66 1vh3A1 LEU 178 HD23 -0.13 -0.02 -0.15 -0.04 0.89 0.55 1vh3A1 SER 179 H 0.10 0.31 -0.05 -0.55 8.46 8.28 1vh3A1 SER 179 HA 0.04 0.12 0.37 -0.75 4.49 4.27 1vh3A1 SER 179 HB2 -0.00 0.01 0.19 -0.04 3.95 4.10 1vh3A1 SER 179 HB3 0.01 0.04 0.10 -0.04 3.93 4.03 1vh3A1 ASP 180 H 0.07 0.64 0.10 -0.55 8.40 8.65 1vh3A1 ASP 180 HA 0.04 0.06 0.28 -0.75 4.63 4.26 1vh3A1 ASP 180 HB2 0.00 0.03 -0.38 -0.04 2.71 2.32 1vh3A1 ASP 180 HB3 -0.01 0.02 0.19 -0.04 2.70 2.86 1vh3A1 ALA 181 H -0.01 -0.10 -0.60 -0.55 8.40 7.15 1vh3A1 ALA 181 HA -0.18 0.17 0.44 -0.75 4.34 4.02 1vh3A1 ALA 181 HB3 -0.46 -0.01 -0.05 -0.04 1.41 0.85 1vh3A1 TYR 182 H 0.09 -0.06 -0.09 -0.55 8.29 7.68 1vh3A1 TYR 182 HA -0.04 0.30 0.78 -0.75 4.56 4.85 1vh3A1 TYR 182 HB2 -0.04 -0.06 0.03 -0.04 3.06 2.95 1vh3A1 TYR 182 HB3 -0.05 0.08 0.01 -0.04 2.98 2.98 1vh3A1 TYR 182 HD2 -0.02 0.03 -0.07 -0.04 7.15 7.05 1vh3A1 TYR 182 HE2 0.03 0.15 -0.13 -0.04 6.85 6.86 1vh3A1 LEU 183 H 0.06 0.38 0.30 -0.55 8.37 8.56 1vh3A1 LEU 183 HA -0.02 0.12 0.87 -0.75 4.35 4.56 1vh3A1 LEU 183 HB2 -0.06 0.14 0.03 -0.04 1.64 1.72 1vh3A1 LEU 183 HB3 -0.05 -0.07 -0.13 -0.04 1.64 1.35 1vh3A1 LEU 183 HG -0.05 -0.05 -0.26 -0.04 1.64 1.23 1vh3A1 LEU 183 HD13 -0.05 0.02 -0.25 -0.04 0.93 0.61 1vh3A1 LEU 183 HD23 -0.10 -0.01 -0.24 -0.04 0.89 0.50 1vh3A1 ARG 184 H -0.03 0.75 0.31 -0.55 8.46 8.94 1vh3A1 ARG 184 HA 0.02 0.30 0.97 -0.75 4.34 4.87 1vh3A1 ARG 184 HB2 -0.03 -0.05 -0.02 -0.04 1.90 1.76 1vh3A1 ARG 184 HB3 -0.05 0.01 0.13 -0.04 1.80 1.84 1vh3A1 ARG 184 HG2 -0.04 -0.09 -0.06 -0.04 1.67 1.44 1vh3A1 ARG 184 HG3 -0.02 0.19 -0.35 -0.04 1.67 1.45 1vh3A1 ARG 184 HD2 -0.00 0.13 -0.00 -0.04 3.22 3.30 1vh3A1 ARG 184 HD3 -0.03 -0.08 -0.03 -0.04 3.22 3.05 1vh3A1 HIS 185 H 0.14 0.73 0.28 -0.55 8.41 9.01 1vh3A1 HIS 185 HA 0.00 0.06 0.57 -0.75 4.63 4.51 1vh3A1 HIS 185 HB2 0.16 -0.03 -0.09 -0.04 3.26 3.27 1vh3A1 HIS 185 HB3 0.10 -0.01 0.02 -0.04 3.20 3.26 1vh3A1 HIS 185 HD2 0.07 0.21 0.16 -0.04 6.97 7.37 1vh3A1 HIS 185 HE1 -0.02 -0.14 -0.10 -0.04 7.75 7.44 1vh3A1 ILE 186 H -0.16 0.59 0.41 -0.55 8.25 8.55 1vh3A1 ILE 186 HA -0.23 0.17 0.97 -0.75 4.18 4.33 1vh3A1 ILE 186 HB -0.15 0.04 -0.02 -0.04 1.89 1.72 1vh3A1 ILE 186 HG12 -0.09 0.00 -0.06 -0.04 1.49 1.30 1vh3A1 ILE 186 HG13 -0.08 0.04 -0.19 -0.04 1.21 0.95 1vh3A1 ILE 186 HG23 -0.14 -0.02 -0.18 -0.04 0.93 0.55 1vh3A1 ILE 186 HD13 -0.06 0.01 -0.14 -0.04 0.88 0.65 1vh3A1 GLY 187 H -0.23 0.18 0.10 -0.55 8.43 7.93 1vh3A1 GLY 187 HA2 -0.44 0.06 0.27 -0.51 4.01 3.39 1vh3A1 GLY 187 HA3 -0.19 -0.03 0.40 -0.51 4.01 3.69 1vh3A1 ILE 188 H -0.49 0.67 0.22 -0.55 8.25 8.10 1vh3A1 ILE 188 HA -0.21 0.31 1.02 -0.75 4.18 4.55 1vh3A1 ILE 188 HB -0.18 -0.07 0.02 -0.04 1.89 1.61 1vh3A1 ILE 188 HG12 -0.08 0.00 -0.02 -0.04 1.49 1.35 1vh3A1 ILE 188 HG13 -0.10 0.12 0.13 -0.04 1.21 1.32 1vh3A1 ILE 188 HG23 -0.12 0.01 -0.19 -0.04 0.93 0.59 1vh3A1 ILE 188 HD13 -0.10 -0.05 -0.23 -0.04 0.88 0.46 1vh3A1 TYR 189 H -0.11 0.51 0.33 -0.55 8.29 8.46 1vh3A1 TYR 189 HA -0.17 0.38 1.10 -0.75 4.56 5.12 1vh3A1 TYR 189 HB2 -0.46 -0.15 0.11 -0.04 3.06 2.52 1vh3A1 TYR 189 HB3 -0.92 0.11 0.05 -0.04 2.98 2.18 1vh3A1 TYR 189 HD2 -0.07 0.09 -0.04 -0.04 7.15 7.10 1vh3A1 TYR 189 HE2 -0.02 -0.05 -0.07 -0.04 6.85 6.67 1vh3A1 ALA 190 H -0.13 0.78 0.37 -0.55 8.40 8.88 1vh3A1 ALA 190 HA -0.04 0.17 0.88 -0.75 4.34 4.59 1vh3A1 ALA 190 HB3 -0.04 -0.02 -0.09 -0.04 1.41 1.22 1vh3A1 TYR 191 H 0.28 0.84 0.32 -0.55 8.29 9.17 1vh3A1 TYR 191 HA 0.05 0.11 0.31 -0.75 4.56 4.28 1vh3A1 TYR 191 HB2 0.29 -0.06 0.14 -0.04 3.06 3.39 1vh3A1 TYR 191 HB3 0.12 0.33 0.53 -0.04 2.98 3.92 1vh3A1 TYR 191 HD2 0.25 0.11 -0.00 -0.04 7.15 7.47 1vh3A1 TYR 191 HE2 -0.09 -0.07 -0.12 -0.04 6.85 6.53 1vh3A1 ARG 192 H 0.17 0.17 0.17 -0.55 8.46 8.42 1vh3A1 ARG 192 HA 0.12 0.31 0.83 -0.75 4.34 4.86 1vh3A1 ARG 192 HB2 0.09 -0.17 0.05 -0.04 1.90 1.83 1vh3A1 ARG 192 HB3 0.08 0.15 -0.04 -0.04 1.80 1.94 1vh3A1 ARG 192 HG2 0.09 -0.02 0.03 -0.04 1.67 1.72 1vh3A1 ARG 192 HG3 0.08 -0.04 0.10 -0.04 1.67 1.77 1vh3A1 ARG 192 HD2 0.05 -0.02 -0.01 -0.04 3.22 3.20 1vh3A1 ARG 192 HD3 0.05 -0.08 0.02 -0.04 3.22 3.18 1vh3A1 ALA 193 H 0.06 0.61 0.19 -0.55 8.40 8.72 1vh3A1 ALA 193 HA -0.02 -0.04 0.26 -0.75 4.34 3.78 1vh3A1 ALA 193 HB3 0.01 0.01 -0.06 -0.04 1.41 1.33 1vh3A1 GLY 194 H 0.03 0.67 0.07 -0.55 8.43 8.65 1vh3A1 GLY 194 HA2 -0.02 -0.00 0.35 -0.51 4.01 3.82 1vh3A1 GLY 194 HA3 0.02 0.03 0.27 -0.51 4.01 3.82 1vh3A1 PHE 195 H 0.16 0.39 -0.21 -0.55 8.34 8.13 1vh3A1 PHE 195 HA -0.09 -0.01 0.48 -0.75 4.62 4.25 1vh3A1 PHE 195 HB2 0.05 -0.04 0.16 -0.04 3.15 3.27 1vh3A1 PHE 195 HB3 -0.01 0.12 0.12 -0.04 3.06 3.25 1vh3A1 PHE 195 HD2 0.10 -0.01 -0.00 -0.04 7.28 7.33 1vh3A1 PHE 195 HE2 0.38 -0.01 -0.03 -0.04 7.38 7.69 1vh3A1 PHE 195 HZ 0.48 -0.02 -0.03 -0.04 7.32 7.70 1vh3A1 ILE 196 H -0.13 0.47 -0.12 -0.55 8.25 7.92 1vh3A1 ILE 196 HA -0.47 -0.04 0.34 -0.75 4.18 3.25 1vh3A1 ILE 196 HB -0.22 0.18 0.06 -0.04 1.89 1.87 1vh3A1 ILE 196 HG12 -1.28 -0.08 -0.06 -0.04 1.49 0.03 1vh3A1 ILE 196 HG13 -0.67 0.09 -0.12 -0.04 1.21 0.47 1vh3A1 ILE 196 HG23 -0.26 -0.05 -0.15 -0.04 0.93 0.43 1vh3A1 ILE 196 HD13 -0.23 -0.01 -0.14 -0.04 0.88 0.46 1vh3A1 LYS 197 H -0.15 0.49 -0.29 -0.55 8.42 7.92 1vh3A1 LYS 197 HA -0.13 -0.00 0.35 -0.75 4.32 3.78 1vh3A1 LYS 197 HB2 -0.10 0.15 0.14 -0.04 1.87 2.02 1vh3A1 LYS 197 HB3 -0.10 -0.05 0.01 -0.04 1.79 1.61 1vh3A1 LYS 197 HG2 -0.08 -0.03 -0.07 -0.04 1.46 1.24 1vh3A1 LYS 197 HG3 -0.07 0.07 -0.14 -0.04 1.46 1.27 1vh3A1 LYS 197 HD2 -0.05 -0.02 -0.05 -0.04 1.69 1.52 1vh3A1 LYS 197 HD3 -0.04 0.02 -0.11 -0.04 1.68 1.50 1vh3A1 LYS 197 HE2 -0.04 -0.02 -0.16 -0.04 2.99 2.73 1vh3A1 LYS 197 HE3 -0.04 -0.03 -0.04 -0.04 2.99 2.84 1vh3A1 GLN 198 H -0.29 0.45 -0.08 -0.55 8.47 8.00 1vh3A1 GLN 198 HA -0.45 0.02 0.38 -0.75 4.36 3.56 1vh3A1 GLN 198 HB2 -0.28 0.02 0.12 -0.04 2.15 1.97 1vh3A1 GLN 198 HB3 -0.67 0.06 0.15 -0.04 2.02 1.51 1vh3A1 GLN 198 HG2 -1.30 0.01 -0.13 -0.04 2.40 0.93 1vh3A1 GLN 198 HG3 -0.54 -0.03 0.03 -0.04 2.39 1.81 1vh3A1 GLN 198 HE21 0.11 -0.02 -0.02 -0.04 6.97 7.01 1vh3A1 GLN 198 HE22 0.08 0.02 -0.03 -0.04 7.69 7.72 1vh3A1 TYR 199 H -0.69 0.96 0.04 -0.55 8.29 8.05 1vh3A1 TYR 199 HA -0.64 -0.01 0.32 -0.75 4.56 3.47 1vh3A1 TYR 199 HB2 -0.70 0.01 0.02 -0.04 3.06 2.36 1vh3A1 TYR 199 HB3 -0.40 0.18 0.09 -0.04 2.98 2.80 1vh3A1 TYR 199 HD2 0.00 0.07 -0.28 -0.04 7.15 6.90 1vh3A1 TYR 199 HE2 0.04 -0.06 -0.12 -0.04 6.85 6.68 1vh3A1 VAL 200 H -0.11 0.52 -0.31 -0.55 8.24 7.78 1vh3A1 VAL 200 HA -0.02 0.08 0.65 -0.75 4.13 4.08 1vh3A1 VAL 200 HB 0.06 0.01 0.07 -0.04 2.12 2.22 1vh3A1 VAL 200 HG13 -0.05 0.04 -0.01 -0.04 0.97 0.90 1vh3A1 VAL 200 HG23 0.08 -0.04 0.08 -0.04 0.95 1.04 1vh3A1 GLN 201 H -0.37 0.39 -0.44 -0.55 8.47 7.50 1vh3A1 GLN 201 HA -0.11 0.01 0.45 -0.75 4.36 3.95 1vh3A1 GLN 201 HB2 -0.24 0.06 0.12 -0.04 2.15 2.05 1vh3A1 GLN 201 HB3 -0.45 0.10 0.13 -0.04 2.02 1.76 1vh3A1 TRP 202 H -0.18 0.27 -0.49 -0.55 7.97 7.03 1vh3A1 TRP 202 HA -0.07 0.02 0.70 -0.75 4.62 4.52 1vh3A1 TRP 202 HB2 -0.30 0.23 0.08 -0.04 3.23 3.20 1vh3A1 TRP 202 HB3 -0.13 0.01 -0.04 -0.04 3.23 3.02 1vh3A1 TRP 202 HD1 -0.04 -0.01 -0.01 -0.04 7.22 7.11 1vh3A1 TRP 202 HE1 -0.01 -0.03 -0.02 -0.04 10.20 10.09 1vh3A1 TRP 202 HE3 -0.40 0.02 -0.02 -0.04 7.59 7.15 1vh3A1 TRP 202 HZ2 0.07 -0.00 -0.02 -0.04 7.44 7.44 1vh3A1 TRP 202 HZ3 -0.03 -0.09 -0.07 -0.04 7.13 6.90 1vh3A1 TRP 202 HH2 0.30 -0.04 -0.02 -0.04 7.19 7.38 1vh3A1 ALA 203 H 0.16 0.04 0.13 -0.55 8.40 8.18 1vh3A1 ALA 203 HA 0.04 0.12 0.45 -0.75 4.34 4.19 1vh3A1 ALA 203 HB3 0.04 -0.02 0.07 -0.04 1.41 1.46 1vh3A1 PRO 204 HA -0.02 0.01 0.41 -0.51 4.44 4.32 1vh3A1 PRO 204 HB2 -0.01 -0.00 -0.04 -0.04 2.28 2.19 1vh3A1 PRO 204 HB3 0.01 -0.02 0.06 -0.04 2.02 2.02 1vh3A1 PRO 204 HG2 0.01 0.01 0.06 -0.04 2.03 2.07 1vh3A1 PRO 204 HG3 0.02 0.06 0.08 -0.04 2.03 2.15 1vh3A1 PRO 204 HD2 0.01 0.05 0.19 -0.04 3.68 3.89 1vh3A1 PRO 204 HD3 0.02 0.25 0.24 -0.04 3.65 4.12 1vh3A1 THR 205 H -0.05 0.04 0.13 -0.55 8.28 7.85 1vh3A1 THR 205 HA -0.14 0.31 0.80 -0.75 4.39 4.61 1vh3A1 THR 205 HB -0.16 -0.35 -0.03 -0.04 4.32 3.74 1vh3A1 THR 205 HG23 -0.80 -0.05 0.06 -0.04 1.22 0.38 1vh3A1 GLN 206 H -0.23 0.23 0.15 -0.55 8.47 8.07 1vh3A1 GLN 206 HA -0.07 0.13 0.29 -0.75 4.36 3.95 1vh3A1 GLN 206 HB2 -0.08 0.07 0.09 -0.04 2.15 2.20 1vh3A1 GLN 206 HB3 -0.15 -0.02 0.17 -0.04 2.02 1.97 1vh3A1 GLN 206 HG2 -0.06 -0.01 -0.33 -0.04 2.40 1.96 1vh3A1 GLN 206 HG3 -0.04 0.03 -0.01 -0.04 2.39 2.32 1vh3A1 GLN 206 HE21 -0.04 0.03 0.00 -0.04 6.97 6.93 1vh3A1 GLN 206 HE22 -0.10 -0.06 0.01 -0.04 7.69 7.50 1vh3A1 LEU 207 H -0.28 0.10 -0.10 -0.55 8.37 7.54 1vh3A1 LEU 207 HA -0.04 0.10 0.41 -0.75 4.35 4.06 1vh3A1 LEU 207 HB2 -0.20 0.05 0.12 -0.04 1.64 1.56 1vh3A1 LEU 207 HB3 -0.20 -0.04 0.08 -0.04 1.64 1.44 1vh3A1 LEU 207 HG 0.10 -0.02 -0.10 -0.04 1.64 1.58 1vh3A1 LEU 207 HD13 0.14 0.00 0.05 -0.04 0.93 1.08 1vh3A1 LEU 207 HD23 0.19 0.03 0.03 -0.04 0.89 1.10 1vh3A1 GLU 208 H -0.08 0.09 -0.25 -0.55 8.60 7.82 1vh3A1 GLU 208 HA 0.01 0.09 0.20 -0.75 4.29 3.83 1vh3A1 GLU 208 HB2 0.03 0.01 -0.10 -0.04 2.09 1.99 1vh3A1 GLU 208 HB3 0.00 -0.04 -0.02 -0.04 1.99 1.88 1vh3A1 GLU 208 HG2 -0.03 0.23 0.06 -0.04 2.34 2.56 1vh3A1 GLU 208 HG3 0.01 0.04 -0.28 -0.04 2.34 2.08 1vh3A1 ASN 209 H -0.03 0.38 -0.48 -0.55 8.53 7.85 1vh3A1 ASN 209 HA 0.00 0.04 0.56 -0.75 4.76 4.61 1vh3A1 ASN 209 HB2 -0.03 0.09 0.08 -0.04 2.88 2.98 1vh3A1 ASN 209 HB3 -0.01 -0.01 0.02 -0.04 2.79 2.75 1vh3A1 ASN 209 HD21 -0.01 -0.05 -0.12 -0.04 7.03 6.81 1vh3A1 ASN 209 HD22 -0.02 0.01 -0.18 -0.04 7.74 7.51 1vh3A1 LEU 210 H -0.01 0.45 -0.02 -0.55 8.37 8.25 1vh3A1 LEU 210 HA 0.01 0.09 0.63 -0.75 4.35 4.32 1vh3A1 LEU 210 HB2 0.02 0.01 0.17 -0.04 1.64 1.79 1vh3A1 LEU 210 HB3 0.02 -0.02 -0.00 -0.04 1.64 1.59 1vh3A1 LEU 210 HG -0.02 0.15 -0.00 -0.04 1.64 1.73 1vh3A1 LEU 210 HD13 -0.00 -0.03 -0.04 -0.04 0.93 0.82 1vh3A1 LEU 210 HD23 -0.00 -0.01 -0.00 -0.04 0.89 0.84 1vh3A1 GLU 211 H 0.03 0.34 0.00 -0.55 8.60 8.43 1vh3A1 GLU 211 HA 0.03 0.13 0.61 -0.75 4.29 4.32 1vh3A1 GLU 211 HB2 0.04 0.02 0.00 -0.04 2.09 2.11 1vh3A1 GLU 211 HB3 0.03 -0.03 -0.03 -0.04 1.99 1.92 1vh3A1 GLU 211 HG2 0.07 0.01 -0.03 -0.04 2.34 2.35 1vh3A1 GLU 211 HG3 0.12 0.02 0.04 -0.04 2.34 2.48 1vh3A1 LYS 212 H 0.02 0.18 -0.37 -0.55 8.42 7.70 1vh3A1 LYS 212 HA 0.02 0.02 0.36 -0.75 4.32 3.97 1vh3A1 LYS 212 HB2 0.02 0.16 0.06 -0.04 1.87 2.06 1vh3A1 LYS 212 HB3 0.02 -0.09 0.13 -0.04 1.79 1.81 1vh3A1 LYS 212 HG2 0.02 0.09 -0.44 -0.04 1.46 1.09 1vh3A1 LYS 212 HG3 0.02 -0.04 -0.08 -0.04 1.46 1.31 1vh3A1 LYS 212 HD2 0.02 -0.10 0.03 -0.04 1.69 1.60 1vh3A1 LYS 212 HD3 0.01 0.04 0.06 -0.04 1.68 1.75 1vh3A1 LYS 212 HE2 0.01 0.17 0.07 -0.04 2.99 3.20 1vh3A1 LYS 212 HE3 0.01 -0.09 0.01 -0.04 2.99 2.89 1vh3A1 LEU 213 H 0.01 0.35 -0.02 -0.55 8.37 8.16 1vh3A1 LEU 213 HA 0.01 0.09 0.64 -0.75 4.35 4.33 1vh3A1 LEU 213 HB2 -0.01 0.07 -0.50 -0.04 1.64 1.16 1vh3A1 LEU 213 HB3 -0.06 -0.17 0.04 -0.04 1.64 1.41 1vh3A1 LEU 213 HG -0.06 -0.11 -0.07 -0.04 1.64 1.36 1vh3A1 LEU 213 HD13 0.03 0.07 0.00 -0.04 0.93 0.99 1vh3A1 LEU 213 HD23 -0.02 0.01 -0.23 -0.04 0.89 0.61 1vh3A1 GLU 214 H 0.02 0.24 0.07 -0.55 8.60 8.38 1vh3A1 GLU 214 HA 0.09 0.07 0.29 -0.75 4.29 3.99 1vh3A1 GLU 214 HB2 0.07 0.02 0.04 -0.04 2.09 2.17 1vh3A1 GLU 214 HB3 0.03 0.05 0.11 -0.04 1.99 2.15 1vh3A1 GLU 214 HG2 -0.04 -0.03 0.05 -0.04 2.34 2.28 1vh3A1 GLU 214 HG3 -0.24 0.08 -0.15 -0.04 2.34 1.99 1vh3A1 GLN 215 H -0.11 0.13 -0.27 -0.55 8.47 7.67 1vh3A1 GLN 215 HA -0.05 0.09 0.29 -0.75 4.36 3.93 1vh3A1 GLN 215 HB2 -0.33 0.06 0.01 -0.04 2.15 1.85 1vh3A1 GLN 215 HB3 -0.21 0.02 0.02 -0.04 2.02 1.81 1vh3A1 GLN 215 HG2 -0.73 0.02 -0.19 -0.04 2.40 1.46 1vh3A1 GLN 215 HG3 -2.65 0.07 -0.11 -0.04 2.39 -0.35 1vh3A1 GLN 215 HE21 0.01 0.05 -0.08 -0.04 6.97 6.91 1vh3A1 GLN 215 HE22 -0.96 0.05 -0.10 -0.04 7.69 6.63 1vh3A1 LEU 216 H -0.04 0.52 -0.31 -0.55 8.37 7.99 1vh3A1 LEU 216 HA 0.10 0.05 0.26 -0.75 4.35 4.00 1vh3A1 LEU 216 HB2 0.03 0.05 0.02 -0.04 1.64 1.70 1vh3A1 LEU 216 HB3 0.11 -0.06 0.05 -0.04 1.64 1.69 1vh3A1 LEU 216 HG -0.06 0.02 -0.02 -0.04 1.64 1.54 1vh3A1 LEU 216 HD13 0.07 0.04 -0.05 -0.04 0.93 0.95 1vh3A1 LEU 216 HD23 0.09 -0.00 -0.04 -0.04 0.89 0.90 1vh3A1 ARG 217 H 0.10 0.46 -0.27 -0.55 8.46 8.20 1vh3A1 ARG 217 HA -0.00 -0.01 0.48 -0.75 4.34 4.06 1vh3A1 ARG 217 HB2 -0.01 -0.07 0.10 -0.04 1.90 1.88 1vh3A1 ARG 217 HB3 -0.07 0.07 -0.02 -0.04 1.80 1.74 1vh3A1 ARG 217 HG2 -0.18 0.01 -0.03 -0.04 1.67 1.44 1vh3A1 ARG 217 HG3 -0.09 -0.08 0.02 -0.04 1.67 1.48 1vh3A1 ARG 217 HD2 -0.86 0.04 -0.07 -0.04 3.22 2.29 1vh3A1 ARG 217 HD3 -0.08 0.15 -0.24 -0.04 3.22 3.02 1vh3A1 VAL 218 H 0.20 0.34 -0.13 -0.55 8.24 8.10 1vh3A1 VAL 218 HA 0.04 0.09 0.44 -0.75 4.13 3.94 1vh3A1 VAL 218 HB 0.27 0.08 0.07 -0.04 2.12 2.50 1vh3A1 VAL 218 HG13 0.41 0.03 -0.26 -0.04 0.97 1.11 1vh3A1 VAL 218 HG23 0.66 -0.00 -0.03 -0.04 0.95 1.54 1vh3A1 LEU 219 H 0.14 0.17 -0.14 -0.55 8.37 8.00 1vh3A1 LEU 219 HA 0.08 0.32 0.30 -0.75 4.35 4.30 1vh3A1 LEU 219 HB2 0.19 -0.05 0.07 -0.04 1.64 1.82 1vh3A1 LEU 219 HB3 0.16 0.04 -0.04 -0.04 1.64 1.76 1vh3A1 LEU 219 HG 0.27 -0.04 -0.09 -0.04 1.64 1.74 1vh3A1 LEU 219 HD13 0.31 0.01 -0.15 -0.04 0.93 1.06 1vh3A1 LEU 219 HD23 0.15 0.04 -0.09 -0.04 0.89 0.95 1vh3A1 TYR 220 H 0.13 0.46 -0.19 -0.55 8.29 8.13 1vh3A1 TYR 220 HA -0.05 0.03 0.46 -0.75 4.56 4.25 1vh3A1 TYR 220 HB2 -0.03 -0.02 0.15 -0.04 3.06 3.13 1vh3A1 TYR 220 HB3 -0.13 0.07 0.12 -0.04 2.98 3.00 1vh3A1 TYR 220 HD2 -0.09 0.06 -0.02 -0.04 7.15 7.07 1vh3A1 TYR 220 HE2 -0.05 0.01 0.03 -0.04 6.85 6.80 1vh3A1 ASN 221 H -0.28 0.40 -0.41 -0.55 8.53 7.69 1vh3A1 ASN 221 HA -0.46 0.08 0.65 -0.75 4.76 4.28 1vh3A1 ASN 221 HB2 -1.29 0.14 0.18 -0.04 2.88 1.86 1vh3A1 ASN 221 HB3 -1.20 -0.06 0.22 -0.04 2.79 1.71 1vh3A1 ASN 221 HD21 -0.44 -0.04 -0.00 -0.04 7.03 6.50 1vh3A1 ASN 221 HD22 -0.67 0.48 0.12 -0.04 7.74 7.62 1vh3A1 GLY 222 H -0.20 0.39 -0.68 -0.55 8.43 7.39 1vh3A1 GLY 222 HA2 -0.09 0.04 0.28 -0.51 4.01 3.72 1vh3A1 GLY 222 HA3 -0.11 -0.04 0.26 -0.51 4.01 3.60 1vh3A1 GLU 223 H -0.08 0.30 -0.42 -0.55 8.60 7.85 1vh3A1 GLU 223 HA 0.09 0.02 0.56 -0.75 4.29 4.20 1vh3A1 GLU 223 HB2 0.10 0.07 0.01 -0.04 2.09 2.23 1vh3A1 GLU 223 HB3 0.17 -0.02 -0.06 -0.04 1.99 2.04 1vh3A1 GLU 223 HG2 0.77 -0.06 -0.00 -0.04 2.34 3.01 1vh3A1 GLU 223 HG3 0.24 0.03 0.02 -0.04 2.34 2.59 1vh3A1 ARG 224 H 0.07 0.09 0.17 -0.55 8.46 8.24 1vh3A1 ARG 224 HA 0.09 0.30 1.08 -0.75 4.34 5.05 1vh3A1 ARG 224 HB2 0.09 0.00 0.02 -0.04 1.90 1.97 1vh3A1 ARG 224 HB3 0.01 0.05 0.05 -0.04 1.80 1.88 1vh3A1 ARG 224 HG2 -0.02 0.03 0.04 -0.04 1.67 1.68 1vh3A1 ARG 224 HG3 0.00 -0.00 0.10 -0.04 1.67 1.73 1vh3A1 ARG 224 HD2 -0.34 -0.05 -0.01 -0.04 3.22 2.78 1vh3A1 ARG 224 HD3 -0.20 -0.02 0.01 -0.04 3.22 2.96 1vh3A1 ILE 225 H 0.15 0.22 0.15 -0.55 8.25 8.22 1vh3A1 ILE 225 HA 0.16 0.22 0.88 -0.75 4.18 4.68 1vh3A1 ILE 225 HB 0.21 -0.07 -0.04 -0.04 1.89 1.95 1vh3A1 ILE 225 HG12 0.22 0.12 -0.31 -0.04 1.49 1.48 1vh3A1 ILE 225 HG13 0.22 0.01 -0.35 -0.04 1.21 1.05 1vh3A1 ILE 225 HG23 0.25 0.03 -0.21 -0.04 0.93 0.95 1vh3A1 ILE 225 HD13 0.30 -0.01 -0.11 -0.04 0.88 1.02 1vh3A1 HIS 226 H 0.17 0.25 0.13 -0.55 8.41 8.42 1vh3A1 HIS 226 HA -0.11 0.31 1.11 -0.75 4.63 5.18 1vh3A1 HIS 226 HB2 0.00 0.03 -0.10 -0.04 3.26 3.15 1vh3A1 HIS 226 HB3 -0.06 -0.02 0.06 -0.04 3.20 3.14 1vh3A1 HIS 226 HD2 -1.25 -0.08 -0.29 -0.04 6.97 5.32 1vh3A1 HIS 226 HE1 -0.68 -0.11 -0.15 -0.04 7.75 6.77 1vh3A1 VAL 227 H -0.72 0.86 0.25 -0.55 8.24 8.09 1vh3A1 VAL 227 HA -0.10 0.26 0.84 -0.75 4.13 4.37 1vh3A1 VAL 227 HB -0.27 -0.04 -0.08 -0.04 2.12 1.69 1vh3A1 VAL 227 HG13 -0.11 -0.03 -0.43 -0.04 0.97 0.35 1vh3A1 VAL 227 HG23 -0.04 -0.03 -0.32 -0.04 0.95 0.53 1vh3A1 GLU 228 H -0.05 0.64 0.28 -0.55 8.60 8.92 1vh3A1 GLU 228 HA -0.10 0.07 0.67 -0.75 4.29 4.17 1vh3A1 GLU 228 HB2 0.08 0.02 0.03 -0.04 2.09 2.17 1vh3A1 GLU 228 HB3 0.01 0.10 0.16 -0.04 1.99 2.22 1vh3A1 GLU 228 HG2 0.01 0.01 -0.09 -0.04 2.34 2.23 1vh3A1 GLU 228 HG3 -0.00 -0.07 -0.16 -0.04 2.34 2.06 1vh3A1 LEU 229 H -0.05 0.12 0.05 -0.55 8.37 7.94 1vh3A1 LEU 229 HA -0.04 0.30 0.65 -0.75 4.35 4.50 1vh3A1 LEU 229 HB2 -0.05 0.04 -0.08 -0.04 1.64 1.50 1vh3A1 LEU 229 HB3 -0.03 0.01 0.07 -0.04 1.64 1.64 1vh3A1 LEU 229 HG -0.01 -0.01 0.05 -0.04 1.64 1.63 1vh3A1 LEU 229 HD13 -0.02 0.04 -0.01 -0.04 0.93 0.90 1vh3A1 LEU 229 HD23 -0.01 0.01 -0.01 -0.04 0.89 0.84