============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. TYR 6 0.840 74.042 -9.758 -6.307 -99.200 -91.000 TYR 21 0.840 88.967 -14.022 16.667 -99.200 -91.000 HIS 30 0.900 92.172 -17.428 37.558 -99.200 -91.000 TYR 49 0.840 101.706 -2.638 5.862 -99.200 -91.000 HIS 55 0.900 84.313 0.050 16.290 -99.200 -91.000 PHE 73 1.000 99.107 -15.518 9.414 -99.200 -91.000 HIS 109 0.900 78.883 5.939 -10.539 -99.200 -91.000 TYR 121 0.840 74.702 -9.951 16.739 -99.200 -91.000 PHE 148 1.000 82.104 8.000 8.488 -99.200 -91.000 HIS 157 0.900 79.520 -5.562 18.291 -99.200 -91.000 PHE 179 1.000 70.936 6.386 12.537 -99.200 -91.000 PHE 193 1.000 75.796 6.064 8.439 -99.200 -91.000 PHE 197 1.000 87.827 2.598 -3.765 -99.200 -91.000 TYR 217 0.840 92.886 23.596 14.268 -99.200 -91.000 TYR 289 0.840 91.546 18.385 13.399 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1vcwA1 MET 42 HA -0.01 -0.04 0.13 -0.75 4.52 3.84 1vcwA1 MET 42 HB2 -0.01 0.02 -0.04 -0.04 2.15 2.07 1vcwA1 MET 42 HB3 -0.01 -0.08 0.13 -0.04 2.03 2.03 1vcwA1 MET 42 HG2 -0.01 -0.01 0.03 -0.04 2.63 2.61 1vcwA1 MET 42 HG3 -0.01 -0.00 0.03 -0.04 2.56 2.54 1vcwA1 MET 42 HE3 -0.01 -0.00 -0.02 -0.04 2.10 2.03 1vcwA1 THR 43 H -0.02 0.17 0.11 -0.55 8.28 7.99 1vcwA1 THR 43 HA -0.02 0.22 0.87 -0.75 4.39 4.71 1vcwA1 THR 43 HB -0.02 -0.06 0.02 -0.04 4.32 4.21 1vcwA1 THR 43 HG23 -0.03 0.05 -0.02 -0.04 1.22 1.18 1vcwA1 PRO 44 HA -0.03 0.03 0.47 -0.51 4.44 4.41 1vcwA1 PRO 44 HB2 -0.03 0.07 -0.04 -0.04 2.28 2.23 1vcwA1 PRO 44 HB3 -0.02 0.02 0.09 -0.04 2.02 2.06 1vcwA1 PRO 44 HG2 -0.02 0.02 0.06 -0.04 2.03 2.05 1vcwA1 PRO 44 HG3 -0.02 0.07 0.06 -0.04 2.03 2.10 1vcwA1 PRO 44 HD2 -0.03 0.06 0.13 -0.04 3.68 3.80 1vcwA1 PRO 44 HD3 -0.02 0.18 0.23 -0.04 3.65 4.00 1vcwA1 ALA 45 H -0.05 0.08 0.19 -0.55 8.40 8.07 1vcwA1 ALA 45 HA -0.11 0.06 0.50 -0.75 4.34 4.03 1vcwA1 ALA 45 HB3 -0.11 -0.00 0.11 -0.04 1.41 1.37 1vcwA1 SER 46 H -0.25 0.23 0.23 -0.55 8.46 8.12 1vcwA1 SER 46 HA -0.26 0.09 0.60 -0.75 4.49 4.16 1vcwA1 SER 46 HB2 -0.07 0.22 -0.16 -0.04 3.95 3.90 1vcwA1 SER 46 HB3 -0.08 0.14 -0.21 -0.04 3.93 3.74 1vcwA1 TYR 47 H 0.01 0.23 0.11 -0.55 8.29 8.09 1vcwA1 TYR 47 HA -0.01 0.25 0.91 -0.75 4.56 4.96 1vcwA1 TYR 47 HB2 -0.01 0.04 0.04 -0.04 3.06 3.09 1vcwA1 TYR 47 HB3 -0.01 0.01 0.14 -0.04 2.98 3.08 1vcwA1 TYR 47 HD2 -0.01 0.02 -0.02 -0.04 7.15 7.10 1vcwA1 TYR 47 HE2 -0.00 0.03 -0.05 -0.04 6.85 6.78 1vcwA1 ASN 48 H 0.01 0.17 -0.22 -0.55 8.53 7.95 1vcwA1 ASN 48 HA 0.04 0.09 0.39 -0.75 4.76 4.52 1vcwA1 ASN 48 HB2 0.01 0.04 0.07 -0.04 2.88 2.96 1vcwA1 ASN 48 HB3 0.00 0.05 0.02 -0.04 2.79 2.82 1vcwA1 ASN 48 HD21 0.01 0.07 -0.01 -0.04 7.03 7.05 1vcwA1 ASN 48 HD22 0.02 -0.01 0.02 -0.04 7.74 7.72 1vcwA1 LEU 49 H 0.02 0.15 -0.30 -0.55 8.37 7.69 1vcwA1 LEU 49 HA 0.01 0.08 0.32 -0.75 4.35 4.00 1vcwA1 LEU 49 HB2 0.01 0.01 0.07 -0.04 1.64 1.68 1vcwA1 LEU 49 HB3 0.03 0.03 0.05 -0.04 1.64 1.71 1vcwA1 LEU 49 HG 0.01 0.05 -0.26 -0.04 1.64 1.39 1vcwA1 LEU 49 HD13 0.00 -0.00 0.02 -0.04 0.93 0.91 1vcwA1 LEU 49 HD23 0.01 0.01 -0.02 -0.04 0.89 0.85 1vcwA1 ALA 50 H 0.06 0.15 -0.30 -0.55 8.40 7.76 1vcwA1 ALA 50 HA 0.01 0.06 0.21 -0.75 4.34 3.86 1vcwA1 ALA 50 HB3 0.03 0.08 0.01 -0.04 1.41 1.50 1vcwA1 VAL 51 H 0.04 0.29 -0.20 -0.55 8.24 7.82 1vcwA1 VAL 51 HA 0.01 -0.01 0.36 -0.75 4.13 3.73 1vcwA1 VAL 51 HB 0.02 0.11 0.19 -0.04 2.12 2.40 1vcwA1 VAL 51 HG13 0.01 0.00 -0.10 -0.04 0.97 0.84 1vcwA1 VAL 51 HG23 0.04 0.03 -0.05 -0.04 0.95 0.93 1vcwA1 ARG 52 H 0.01 0.74 -0.06 -0.55 8.46 8.60 1vcwA1 ARG 52 HA 0.00 0.01 0.36 -0.75 4.34 3.96 1vcwA1 ARG 52 HB2 0.00 0.07 0.14 -0.04 1.90 2.07 1vcwA1 ARG 52 HB3 0.00 -0.01 -0.02 -0.04 1.80 1.73 1vcwA1 ARG 52 HG2 0.00 -0.02 0.00 -0.04 1.67 1.61 1vcwA1 ARG 52 HG3 0.01 0.04 -0.06 -0.04 1.67 1.62 1vcwA1 ARG 52 HD2 0.00 0.02 -0.02 -0.04 3.22 3.17 1vcwA1 ARG 52 HD3 0.00 -0.03 -0.05 -0.04 3.22 3.10 1vcwA1 ARG 53 H 0.00 0.54 -0.15 -0.55 8.46 8.30 1vcwA1 ARG 53 HA -0.01 0.04 0.44 -0.75 4.34 4.06 1vcwA1 ARG 53 HB2 -0.01 0.02 0.07 -0.04 1.90 1.94 1vcwA1 ARG 53 HB3 -0.02 -0.03 0.06 -0.04 1.80 1.77 1vcwA1 ARG 53 HG2 -0.01 -0.06 0.03 -0.04 1.67 1.59 1vcwA1 ARG 53 HG3 -0.00 0.07 0.06 -0.04 1.67 1.76 1vcwA1 ARG 53 HD2 -0.00 -0.03 -0.20 -0.04 3.22 2.95 1vcwA1 ARG 53 HD3 -0.01 0.04 0.01 -0.04 3.22 3.21 1vcwA1 ALA 54 H -0.01 0.33 -0.20 -0.55 8.40 7.98 1vcwA1 ALA 54 HA -0.02 0.25 1.15 -0.75 4.34 4.97 1vcwA1 ALA 54 HB3 -0.03 0.00 0.03 -0.04 1.41 1.37 1vcwA1 ALA 55 H -0.01 0.58 0.18 -0.55 8.40 8.61 1vcwA1 ALA 55 HA -0.01 -0.06 0.31 -0.75 4.34 3.82 1vcwA1 ALA 55 HB3 -0.00 -0.01 0.11 -0.04 1.41 1.47 1vcwA1 PRO 56 HA -0.00 -0.02 0.36 -0.51 4.44 4.27 1vcwA1 PRO 56 HB2 -0.01 0.04 -0.11 -0.04 2.28 2.17 1vcwA1 PRO 56 HB3 -0.00 -0.05 0.06 -0.04 2.02 1.99 1vcwA1 PRO 56 HG2 -0.00 0.14 0.02 -0.04 2.03 2.15 1vcwA1 PRO 56 HG3 -0.00 -0.05 0.02 -0.04 2.03 1.97 1vcwA1 PRO 56 HD2 -0.01 0.14 -0.53 -0.04 3.68 3.24 1vcwA1 PRO 56 HD3 -0.00 0.18 0.06 -0.04 3.65 3.84 1vcwA1 ALA 57 H -0.02 0.52 -0.57 -0.55 8.40 7.78 1vcwA1 ALA 57 HA -0.03 0.13 0.62 -0.75 4.34 4.30 1vcwA1 ALA 57 HB3 -0.03 0.01 -0.13 -0.04 1.41 1.22 1vcwA1 VAL 58 H -0.02 0.43 0.03 -0.55 8.24 8.13 1vcwA1 VAL 58 HA -0.04 0.18 0.88 -0.75 4.13 4.40 1vcwA1 VAL 58 HB -0.03 -0.03 0.06 -0.04 2.12 2.08 1vcwA1 VAL 58 HG13 -0.02 -0.01 0.02 -0.04 0.97 0.91 1vcwA1 VAL 58 HG23 -0.02 0.03 -0.17 -0.04 0.95 0.75 1vcwA1 VAL 59 H -0.05 0.75 0.45 -0.55 8.24 8.84 1vcwA1 VAL 59 HA -0.04 0.22 0.92 -0.75 4.13 4.48 1vcwA1 VAL 59 HB -0.07 -0.08 -0.10 -0.04 2.12 1.83 1vcwA1 VAL 59 HG13 -0.06 0.15 -0.09 -0.04 0.97 0.92 1vcwA1 VAL 59 HG23 -0.05 0.03 -0.24 -0.04 0.95 0.65 1vcwA1 ASN 60 H -0.11 0.47 0.30 -0.55 8.53 8.64 1vcwA1 ASN 60 HA -0.20 0.22 0.96 -0.75 4.76 4.99 1vcwA1 ASN 60 HB2 -0.31 -0.07 0.19 -0.04 2.88 2.66 1vcwA1 ASN 60 HB3 -0.66 0.06 0.00 -0.04 2.79 2.15 1vcwA1 ASN 60 HD21 0.05 -0.06 -0.07 -0.04 7.03 6.91 1vcwA1 ASN 60 HD22 0.14 0.00 -0.05 -0.04 7.74 7.79 1vcwA1 VAL 61 H -0.25 0.66 0.15 -0.55 8.24 8.24 1vcwA1 VAL 61 HA -0.22 0.25 0.89 -0.75 4.13 4.30 1vcwA1 VAL 61 HB -0.13 -0.10 -0.22 -0.04 2.12 1.63 1vcwA1 VAL 61 HG13 -0.06 -0.01 -0.32 -0.04 0.97 0.54 1vcwA1 VAL 61 HG23 -0.10 0.00 -0.42 -0.04 0.95 0.38 1vcwA1 TYR 62 H -0.04 0.66 0.25 -0.55 8.29 8.61 1vcwA1 TYR 62 HA -0.00 0.18 1.03 -0.75 4.56 5.02 1vcwA1 TYR 62 HB2 0.01 -0.11 0.14 -0.04 3.06 3.07 1vcwA1 TYR 62 HB3 0.01 0.03 -0.05 -0.04 2.98 2.92 1vcwA1 TYR 62 HD2 0.01 0.02 -0.07 -0.04 7.15 7.07 1vcwA1 TYR 62 HE2 0.01 -0.01 -0.10 -0.04 6.85 6.71 1vcwA1 ASN 63 H 0.10 0.30 -0.16 -0.55 8.53 8.23 1vcwA1 ASN 63 HA 0.05 0.19 0.77 -0.75 4.76 5.02 1vcwA1 ASN 63 HB2 0.02 0.18 -0.01 -0.04 2.88 3.03 1vcwA1 ASN 63 HB3 0.04 -0.16 0.08 -0.04 2.79 2.71 1vcwA1 ASN 63 HD21 0.02 0.31 -0.35 -0.04 7.03 6.97 1vcwA1 ASN 63 HD22 0.02 0.24 -0.11 -0.04 7.74 7.85 1vcwA1 ARG 64 H 0.04 0.62 0.21 -0.55 8.46 8.78 1vcwA1 ARG 64 HA 0.03 0.25 1.22 -0.75 4.34 5.08 1vcwA1 ARG 64 HB2 0.03 -0.06 -0.05 -0.04 1.90 1.78 1vcwA1 ARG 64 HB3 0.01 -0.03 -0.24 -0.04 1.80 1.51 1vcwA1 ARG 64 HG2 0.02 0.02 -0.50 -0.04 1.67 1.18 1vcwA1 ARG 64 HG3 0.06 0.01 -0.33 -0.04 1.67 1.37 1vcwA1 ARG 64 HD2 -0.02 0.00 -0.52 -0.04 3.22 2.64 1vcwA1 ARG 64 HD3 -0.05 0.00 -0.22 -0.04 3.22 2.92 1vcwA1 GLY 65 H 0.01 0.38 0.38 -0.55 8.43 8.66 1vcwA1 GLY 65 HA2 0.01 -0.02 0.96 -0.51 4.01 4.45 1vcwA1 GLY 65 HA3 0.01 0.10 0.36 -0.51 4.01 3.97 1vcwA1 LEU 66 H 0.01 0.12 0.19 -0.55 8.37 8.14 1vcwA1 LEU 66 HA 0.01 0.23 0.44 -0.75 4.35 4.27 1vcwA1 LEU 66 HB2 0.01 -0.03 0.14 -0.04 1.64 1.71 1vcwA1 LEU 66 HB3 0.01 0.07 -0.09 -0.04 1.64 1.59 1vcwA1 LEU 66 HG 0.01 -0.03 -0.15 -0.04 1.64 1.43 1vcwA1 LEU 66 HD13 0.01 0.02 -0.01 -0.04 0.93 0.90 1vcwA1 LEU 66 HD23 0.01 0.02 -0.21 -0.04 0.89 0.66 1vcwA1 ASN 67 H 0.00 0.07 0.06 -0.55 8.53 8.11 1vcwA1 ASN 67 HA -0.00 0.23 0.66 -0.75 4.76 4.88 1vcwA1 ASN 67 HB2 0.00 -0.00 0.10 -0.04 2.88 2.94 1vcwA1 ASN 67 HB3 -0.00 0.01 0.17 -0.04 2.79 2.92 1vcwA1 ASN 67 HD21 -0.01 -0.00 0.03 -0.04 7.03 7.01 1vcwA1 ASN 67 HD22 -0.00 -0.01 0.08 -0.04 7.74 7.77 1vcwA1 THR 68 H -0.00 0.34 -0.55 -0.55 8.28 7.52 1vcwA1 THR 68 HA -0.01 0.17 0.69 -0.75 4.39 4.49 1vcwA1 THR 68 HB -0.00 0.07 -0.01 -0.04 4.32 4.33 1vcwA1 THR 68 HG23 -0.00 -0.00 -0.08 -0.04 1.22 1.10 1vcwA1 ASN 69 H -0.02 0.18 0.12 -0.55 8.53 8.26 1vcwA1 ASN 69 HA -0.06 0.24 0.77 -0.75 4.76 4.95 1vcwA1 ASN 69 HB2 -0.11 -0.11 0.12 -0.04 2.88 2.73 1vcwA1 ASN 69 HB3 -0.03 0.12 -0.07 -0.04 2.79 2.77 1vcwA1 ASN 69 HD21 0.02 0.11 -0.12 -0.04 7.03 7.00 1vcwA1 ASN 69 HD22 0.00 0.03 -0.14 -0.04 7.74 7.60 1vcwA1 SER 70 H -0.23 0.18 0.14 -0.55 8.46 8.01 1vcwA1 SER 70 HA -0.09 0.18 0.51 -0.75 4.49 4.34 1vcwA1 SER 70 HB2 -0.16 0.05 0.03 -0.04 3.95 3.83 1vcwA1 SER 70 HB3 -0.12 0.05 0.09 -0.04 3.93 3.91 1vcwA1 HIS 71 H -0.33 0.03 -0.18 -0.55 8.41 7.39 1vcwA1 HIS 71 HA -0.00 0.16 0.50 -0.75 4.63 4.53 1vcwA1 HIS 71 HB2 -0.00 -0.02 -0.06 -0.04 3.26 3.13 1vcwA1 HIS 71 HB3 -0.00 0.06 0.08 -0.04 3.20 3.29 1vcwA1 HIS 71 HD2 -0.00 0.02 -0.01 -0.04 6.97 6.93 1vcwA1 HIS 71 HE1 -0.00 0.02 -0.04 -0.04 7.75 7.69 1vcwA1 ASN 72 H -0.01 0.17 -0.89 -0.55 8.53 7.26 1vcwA1 ASN 72 HA 0.01 0.24 0.46 -0.75 4.76 4.71 1vcwA1 ASN 72 HB2 0.01 -0.07 0.06 -0.04 2.88 2.84 1vcwA1 ASN 72 HB3 0.01 0.00 0.01 -0.04 2.79 2.76 1vcwA1 ASN 72 HD21 0.02 -0.03 -0.06 -0.04 7.03 6.92 1vcwA1 ASN 72 HD22 0.01 0.01 -0.05 -0.04 7.74 7.67 1vcwA1 GLN 73 H 0.03 0.04 0.01 -0.55 8.47 8.01 1vcwA1 GLN 73 HA 0.02 0.17 0.81 -0.75 4.36 4.61 1vcwA1 GLN 73 HB2 0.04 -0.07 -0.12 -0.04 2.15 1.95 1vcwA1 GLN 73 HB3 0.02 -0.01 0.05 -0.04 2.02 2.03 1vcwA1 GLN 73 HG2 0.03 0.09 -0.06 -0.04 2.40 2.43 1vcwA1 GLN 73 HG3 0.08 0.02 -0.34 -0.04 2.39 2.11 1vcwA1 GLN 73 HE21 -0.01 -0.03 -0.03 -0.04 6.97 6.86 1vcwA1 GLN 73 HE22 0.01 0.04 -0.03 -0.04 7.69 7.67 1vcwA1 LEU 74 H 0.01 0.12 0.08 -0.55 8.37 8.03 1vcwA1 LEU 74 HA 0.01 0.23 0.38 -0.75 4.35 4.22 1vcwA1 LEU 74 HB2 0.00 -0.02 0.11 -0.04 1.64 1.68 1vcwA1 LEU 74 HB3 0.01 0.00 -0.12 -0.04 1.64 1.49 1vcwA1 LEU 74 HG 0.01 -0.04 -0.03 -0.04 1.64 1.54 1vcwA1 LEU 74 HD13 0.01 0.00 -0.05 -0.04 0.93 0.85 1vcwA1 LEU 74 HD23 0.01 0.03 -0.32 -0.04 0.89 0.57 1vcwA1 GLU 75 H 0.01 0.68 0.42 -0.55 8.60 9.16 1vcwA1 GLU 75 HA -0.01 0.19 0.92 -0.75 4.29 4.64 1vcwA1 GLU 75 HB2 0.00 0.03 -0.02 -0.04 2.09 2.06 1vcwA1 GLU 75 HB3 0.00 -0.03 -0.10 -0.04 1.99 1.82 1vcwA1 GLU 75 HG2 -0.01 -0.05 0.03 -0.04 2.34 2.28 1vcwA1 GLU 75 HG3 0.00 0.02 -0.04 -0.04 2.34 2.28 1vcwA1 ILE 76 H -0.02 0.17 0.08 -0.55 8.25 7.93 1vcwA1 ILE 76 HA 0.01 0.14 0.49 -0.75 4.18 4.06 1vcwA1 ILE 76 HB -0.03 -0.00 0.20 -0.04 1.89 2.02 1vcwA1 ILE 76 HG12 -0.09 0.01 -0.09 -0.04 1.49 1.28 1vcwA1 ILE 76 HG13 -0.05 -0.08 0.10 -0.04 1.21 1.13 1vcwA1 ILE 76 HG23 -0.02 0.03 0.01 -0.04 0.93 0.91 1vcwA1 ILE 76 HD13 -0.17 0.01 -0.01 -0.04 0.88 0.68 1vcwA1 ARG 77 H 0.02 0.27 0.47 -0.55 8.46 8.66 1vcwA1 ARG 77 HA 0.02 -0.03 0.36 -0.75 4.34 3.94 1vcwA1 ARG 77 HB2 0.03 0.09 0.03 -0.04 1.90 2.00 1vcwA1 ARG 77 HB3 0.02 -0.01 0.04 -0.04 1.80 1.81 1vcwA1 ARG 77 HG2 0.01 -0.02 0.07 -0.04 1.67 1.69 1vcwA1 ARG 77 HG3 0.02 -0.25 0.25 -0.04 1.67 1.64 1vcwA1 ARG 77 HD2 0.01 0.03 -0.01 -0.04 3.22 3.21 1vcwA1 ARG 77 HD3 0.01 -0.20 0.03 -0.04 3.22 3.03 1vcwA1 THR 78 H 0.05 0.39 -0.02 -0.55 8.28 8.16 1vcwA1 THR 78 HA 0.07 0.13 0.57 -0.75 4.39 4.41 1vcwA1 THR 78 HB 0.05 0.06 0.05 -0.04 4.32 4.44 1vcwA1 THR 78 HG23 0.10 -0.14 0.21 -0.04 1.22 1.35 1vcwA1 LEU 79 H 0.06 0.25 0.23 -0.55 8.37 8.36 1vcwA1 LEU 79 HA 0.05 0.02 0.50 -0.75 4.35 4.17 1vcwA1 LEU 79 HB2 0.15 0.12 0.22 -0.04 1.64 2.08 1vcwA1 LEU 79 HB3 0.29 0.15 0.40 -0.04 1.64 2.44 1vcwA1 LEU 79 HG 0.10 -0.09 -0.29 -0.04 1.64 1.33 1vcwA1 LEU 79 HD13 0.04 -0.01 -0.11 -0.04 0.93 0.80 1vcwA1 LEU 79 HD23 0.18 0.01 -0.06 -0.04 0.89 0.98 1vcwA1 GLY 80 H -0.10 0.74 0.34 -0.55 8.43 8.87 1vcwA1 GLY 80 HA2 -0.12 0.02 0.65 -0.51 4.01 4.05 1vcwA1 GLY 80 HA3 -0.13 -0.01 0.42 -0.51 4.01 3.78 1vcwA1 SER 81 H -0.10 0.74 0.35 -0.55 8.46 8.89 1vcwA1 SER 81 HA -0.11 0.26 1.11 -0.75 4.49 4.99 1vcwA1 SER 81 HB2 -0.06 -0.08 -0.23 -0.04 3.95 3.55 1vcwA1 SER 81 HB3 -0.06 0.06 0.10 -0.04 3.93 3.99 1vcwA1 GLY 82 H -0.07 0.45 0.28 -0.55 8.43 8.54 1vcwA1 GLY 82 HA2 -0.06 0.29 0.90 -0.51 4.01 4.63 1vcwA1 GLY 82 HA3 -0.07 -0.05 0.23 -0.51 4.01 3.61 1vcwA1 VAL 83 H -0.03 0.46 0.29 -0.55 8.24 8.41 1vcwA1 VAL 83 HA -0.03 0.24 1.04 -0.75 4.13 4.62 1vcwA1 VAL 83 HB -0.02 -0.08 0.14 -0.04 2.12 2.11 1vcwA1 VAL 83 HG13 -0.02 -0.00 -0.25 -0.04 0.97 0.66 1vcwA1 VAL 83 HG23 -0.03 0.07 -0.18 -0.04 0.95 0.77 1vcwA1 ILE 84 H -0.04 0.66 0.22 -0.55 8.25 8.54 1vcwA1 ILE 84 HA -0.03 -0.00 0.51 -0.75 4.18 3.90 1vcwA1 ILE 84 HB -0.04 0.05 0.24 -0.04 1.89 2.09 1vcwA1 ILE 84 HG12 -0.09 -0.10 -0.11 -0.04 1.49 1.15 1vcwA1 ILE 84 HG13 -0.06 0.11 0.02 -0.04 1.21 1.24 1vcwA1 ILE 84 HG23 -0.06 -0.03 -0.16 -0.04 0.93 0.63 1vcwA1 ILE 84 HD13 -0.10 -0.02 -0.04 -0.04 0.88 0.68 1vcwA1 MET 85 H 0.02 0.62 0.54 -0.55 8.47 9.10 1vcwA1 MET 85 HA 0.01 0.07 0.53 -0.75 4.52 4.37 1vcwA1 MET 85 HB2 0.06 0.05 0.09 -0.04 2.15 2.31 1vcwA1 MET 85 HB3 0.02 -0.06 -0.01 -0.04 2.03 1.93 1vcwA1 MET 85 HG2 0.02 0.09 0.13 -0.04 2.63 2.82 1vcwA1 MET 85 HG3 0.01 -0.05 -0.06 -0.04 2.56 2.42 1vcwA1 MET 85 HE3 0.03 -0.01 -0.06 -0.04 2.10 2.01 1vcwA1 ASP 86 H 0.05 0.28 0.18 -0.55 8.40 8.36 1vcwA1 ASP 86 HA 0.02 0.23 0.60 -0.75 4.63 4.72 1vcwA1 ASP 86 HB2 0.05 -0.02 0.14 -0.04 2.71 2.83 1vcwA1 ASP 86 HB3 0.05 0.15 -0.18 -0.04 2.70 2.67 1vcwA1 GLN 87 H 0.01 0.20 0.10 -0.55 8.47 8.23 1vcwA1 GLN 87 HA -0.03 0.19 0.33 -0.75 4.36 4.09 1vcwA1 GLN 87 HB2 -0.00 -0.01 0.13 -0.04 2.15 2.23 1vcwA1 GLN 87 HB3 -0.01 0.02 0.07 -0.04 2.02 2.06 1vcwA1 GLN 87 HG2 -0.02 -0.15 0.13 -0.04 2.40 2.31 1vcwA1 GLN 87 HG3 -0.02 0.18 -0.03 -0.04 2.39 2.48 1vcwA1 GLN 87 HE21 -0.01 0.01 0.02 -0.04 6.97 6.95 1vcwA1 GLN 87 HE22 -0.01 -0.17 0.08 -0.04 7.69 7.54 1vcwA1 ARG 88 H 0.03 0.00 -0.53 -0.55 8.46 7.42 1vcwA1 ARG 88 HA -0.05 0.14 0.52 -0.75 4.34 4.20 1vcwA1 ARG 88 HB2 0.11 -0.06 -0.01 -0.04 1.90 1.90 1vcwA1 ARG 88 HB3 -0.08 0.07 0.05 -0.04 1.80 1.81 1vcwA1 ARG 88 HG2 0.03 0.04 -0.01 -0.04 1.67 1.69 1vcwA1 ARG 88 HG3 0.07 -0.11 -0.04 -0.04 1.67 1.55 1vcwA1 ARG 88 HD2 0.16 0.04 -0.02 -0.04 3.22 3.37 1vcwA1 ARG 88 HD3 0.10 -0.00 -0.02 -0.04 3.22 3.25 1vcwA1 GLY 89 H -0.08 0.30 -0.14 -0.55 8.43 7.95 1vcwA1 GLY 89 HA2 -0.18 -0.01 0.21 -0.51 4.01 3.52 1vcwA1 GLY 89 HA3 -0.24 0.44 0.95 -0.51 4.01 4.65 1vcwA1 TYR 90 H -0.02 -0.05 0.05 -0.55 8.29 7.72 1vcwA1 TYR 90 HA -0.04 0.37 0.81 -0.75 4.56 4.95 1vcwA1 TYR 90 HB2 -0.03 -0.16 0.13 -0.04 3.06 2.96 1vcwA1 TYR 90 HB3 -0.02 0.07 -0.05 -0.04 2.98 2.94 1vcwA1 TYR 90 HD2 -0.02 0.02 -0.05 -0.04 7.15 7.05 1vcwA1 TYR 90 HE2 -0.01 0.02 -0.08 -0.04 6.85 6.73 1vcwA1 ILE 91 H 0.06 0.64 0.22 -0.55 8.25 8.62 1vcwA1 ILE 91 HA 0.00 0.16 0.93 -0.75 4.18 4.52 1vcwA1 ILE 91 HB -0.02 -0.11 -0.07 -0.04 1.89 1.65 1vcwA1 ILE 91 HG12 -0.06 0.01 -0.31 -0.04 1.49 1.09 1vcwA1 ILE 91 HG13 -0.07 0.10 -0.31 -0.04 1.21 0.89 1vcwA1 ILE 91 HG23 -0.04 0.03 -0.37 -0.04 0.93 0.51 1vcwA1 ILE 91 HD13 -0.10 -0.01 -0.22 -0.04 0.88 0.52 1vcwA1 ILE 92 H -0.01 0.57 0.36 -0.55 8.25 8.62 1vcwA1 ILE 92 HA -0.01 0.25 1.02 -0.75 4.18 4.69 1vcwA1 ILE 92 HB -0.01 -0.00 0.16 -0.04 1.89 1.99 1vcwA1 ILE 92 HG12 -0.01 0.04 -0.04 -0.04 1.49 1.44 1vcwA1 ILE 92 HG13 0.00 -0.03 -0.06 -0.04 1.21 1.08 1vcwA1 ILE 92 HG23 -0.02 0.00 0.05 -0.04 0.93 0.92 1vcwA1 ILE 92 HD13 -0.00 -0.01 -0.10 -0.04 0.88 0.73 1vcwA1 THR 93 H -0.03 0.41 0.46 -0.55 8.28 8.57 1vcwA1 THR 93 HA -0.06 0.14 0.66 -0.75 4.39 4.37 1vcwA1 THR 93 HB -0.06 0.14 -0.11 -0.04 4.32 4.24 1vcwA1 THR 93 HG23 -0.05 0.01 -0.35 -0.04 1.22 0.79 1vcwA1 ASN 94 H -0.14 0.19 0.16 -0.55 8.53 8.20 1vcwA1 ASN 94 HA -0.07 0.59 1.06 -0.75 4.76 5.58 1vcwA1 ASN 94 HB2 -0.46 -0.06 0.07 -0.04 2.88 2.40 1vcwA1 ASN 94 HB3 -0.36 -0.11 0.09 -0.04 2.79 2.37 1vcwA1 ASN 94 HD21 -0.02 0.05 0.07 -0.04 7.03 7.08 1vcwA1 ASN 94 HD22 -0.03 0.34 0.17 -0.04 7.74 8.17 1vcwA1 LYS 95 H -0.02 0.44 -0.23 -0.55 8.42 8.06 1vcwA1 LYS 95 HA -0.03 0.09 0.25 -0.75 4.32 3.87 1vcwA1 LYS 95 HB2 0.01 0.09 -0.19 -0.04 1.87 1.74 1vcwA1 LYS 95 HB3 0.04 -0.02 0.06 -0.04 1.79 1.83 1vcwA1 LYS 95 HG2 0.03 0.01 -0.24 -0.04 1.46 1.21 1vcwA1 LYS 95 HG3 0.01 0.02 -0.09 -0.04 1.46 1.36 1vcwA1 LYS 95 HD2 0.02 -0.14 -0.24 -0.04 1.69 1.29 1vcwA1 LYS 95 HD3 0.03 0.02 -0.19 -0.04 1.68 1.51 1vcwA1 LYS 95 HE2 0.02 0.04 -0.11 -0.04 2.99 2.90 1vcwA1 LYS 95 HE3 0.02 -0.03 -0.10 -0.04 2.99 2.84 1vcwA1 HIS 96 H 0.10 0.16 -0.07 -0.55 8.41 8.05 1vcwA1 HIS 96 HA 0.01 0.04 0.18 -0.75 4.63 4.11 1vcwA1 HIS 96 HB2 0.02 0.05 0.15 -0.04 3.26 3.44 1vcwA1 HIS 96 HB3 0.02 -0.02 0.12 -0.04 3.20 3.27 1vcwA1 HIS 96 HD2 0.04 0.03 -0.10 -0.04 6.97 6.88 1vcwA1 HIS 96 HE1 -0.01 0.22 0.15 -0.04 7.75 8.07 1vcwA1 VAL 97 H -0.20 0.20 -1.39 -0.55 8.24 6.29 1vcwA1 VAL 97 HA -0.09 0.15 0.72 -0.75 4.13 4.16 1vcwA1 VAL 97 HB -0.15 0.10 -0.03 -0.04 2.12 1.99 1vcwA1 VAL 97 HG13 -0.10 -0.01 -0.25 -0.04 0.97 0.57 1vcwA1 VAL 97 HG23 -0.45 -0.03 -0.13 -0.04 0.95 0.29 1vcwA1 ILE 98 H -0.06 0.23 0.07 -0.55 8.25 7.94 1vcwA1 ILE 98 HA -0.01 0.18 0.65 -0.75 4.18 4.24 1vcwA1 ILE 98 HB -0.01 -0.01 0.00 -0.04 1.89 1.83 1vcwA1 ILE 98 HG12 -0.02 -0.02 -0.18 -0.04 1.49 1.22 1vcwA1 ILE 98 HG13 -0.05 0.09 0.04 -0.04 1.21 1.25 1vcwA1 ILE 98 HG23 -0.03 -0.00 -0.23 -0.04 0.93 0.63 1vcwA1 ILE 98 HD13 -0.01 0.00 -0.26 -0.04 0.88 0.58 1vcwA1 ASN 99 H 0.01 0.23 -0.29 -0.55 8.53 7.93 1vcwA1 ASN 99 HA 0.01 -0.05 0.28 -0.75 4.76 4.25 1vcwA1 ASN 99 HB2 0.04 0.06 -0.11 -0.04 2.88 2.83 1vcwA1 ASN 99 HB3 0.03 0.02 -0.17 -0.04 2.79 2.62 1vcwA1 ASN 99 HD21 0.05 -0.07 -0.15 -0.04 7.03 6.82 1vcwA1 ASN 99 HD22 0.07 0.05 -0.11 -0.04 7.74 7.71 1vcwA1 ASP 100 H 0.01 0.08 0.11 -0.55 8.40 8.05 1vcwA1 ASP 100 HA 0.01 0.02 0.26 -0.75 4.63 4.17 1vcwA1 ASP 100 HB2 0.02 0.12 -0.19 -0.04 2.71 2.61 1vcwA1 ASP 100 HB3 0.01 -0.02 0.13 -0.04 2.70 2.78 1vcwA1 ALA 101 H 0.01 0.28 -0.41 -0.55 8.40 7.73 1vcwA1 ALA 101 HA 0.02 0.01 0.53 -0.75 4.34 4.14 1vcwA1 ALA 101 HB3 0.02 0.05 0.00 -0.04 1.41 1.44 1vcwA1 ASP 102 H 0.02 0.10 0.18 -0.55 8.40 8.15 1vcwA1 ASP 102 HA 0.01 0.07 0.48 -0.75 4.63 4.44 1vcwA1 ASP 102 HB2 0.01 0.04 0.29 -0.04 2.71 3.01 1vcwA1 ASP 102 HB3 0.01 0.02 0.11 -0.04 2.70 2.79 1vcwA1 GLN 103 H 0.02 0.30 -0.01 -0.55 8.47 8.24 1vcwA1 GLN 103 HA 0.02 0.15 0.54 -0.75 4.36 4.33 1vcwA1 GLN 103 HB2 0.02 0.06 -0.11 -0.04 2.15 2.07 1vcwA1 GLN 103 HB3 0.03 -0.04 -0.03 -0.04 2.02 1.93 1vcwA1 GLN 103 HG2 0.04 -0.02 -0.15 -0.04 2.40 2.22 1vcwA1 GLN 103 HG3 0.03 0.03 0.09 -0.04 2.39 2.50 1vcwA1 GLN 103 HE21 0.01 -0.01 -0.04 -0.04 6.97 6.89 1vcwA1 GLN 103 HE22 0.02 0.03 -0.00 -0.04 7.69 7.69 1vcwA1 ILE 104 H 0.03 0.24 0.15 -0.55 8.25 8.13 1vcwA1 ILE 104 HA 0.05 0.34 1.05 -0.75 4.18 4.87 1vcwA1 ILE 104 HB 0.02 0.09 0.13 -0.04 1.89 2.09 1vcwA1 ILE 104 HG12 0.02 0.08 -0.13 -0.04 1.49 1.42 1vcwA1 ILE 104 HG13 0.02 -0.05 -0.55 -0.04 1.21 0.59 1vcwA1 ILE 104 HG23 0.01 -0.02 -0.27 -0.04 0.93 0.61 1vcwA1 ILE 104 HD13 0.01 -0.00 -0.16 -0.04 0.88 0.68 1vcwA1 ILE 105 H 0.12 0.54 0.27 -0.55 8.25 8.63 1vcwA1 ILE 105 HA 0.09 0.30 1.30 -0.75 4.18 5.12 1vcwA1 ILE 105 HB 0.28 -0.04 0.07 -0.04 1.89 2.16 1vcwA1 ILE 105 HG12 0.08 -0.09 -0.20 -0.04 1.49 1.25 1vcwA1 ILE 105 HG13 0.07 0.01 -0.09 -0.04 1.21 1.15 1vcwA1 ILE 105 HG23 0.15 0.03 -0.15 -0.04 0.93 0.92 1vcwA1 ILE 105 HD13 0.05 0.03 -0.11 -0.04 0.88 0.81 1vcwA1 VAL 106 H 0.11 0.75 0.35 -0.55 8.24 8.91 1vcwA1 VAL 106 HA -0.06 0.33 0.91 -0.75 4.13 4.56 1vcwA1 VAL 106 HB 0.07 -0.03 -0.02 -0.04 2.12 2.11 1vcwA1 VAL 106 HG13 -0.02 -0.01 -0.30 -0.04 0.97 0.60 1vcwA1 VAL 106 HG23 -0.03 -0.01 -0.26 -0.04 0.95 0.60 1vcwA1 ALA 107 H -0.06 0.44 0.30 -0.55 8.40 8.53 1vcwA1 ALA 107 HA 0.14 0.28 1.07 -0.75 4.34 5.08 1vcwA1 ALA 107 HB3 0.13 0.00 -0.03 -0.04 1.41 1.47 1vcwA1 LEU 108 H 0.13 0.71 0.20 -0.55 8.37 8.86 1vcwA1 LEU 108 HA 0.02 0.24 0.79 -0.75 4.35 4.65 1vcwA1 LEU 108 HB2 0.09 -0.21 0.05 -0.04 1.64 1.53 1vcwA1 LEU 108 HB3 0.03 0.07 0.14 -0.04 1.64 1.85 1vcwA1 LEU 108 HG 0.24 0.09 -0.04 -0.04 1.64 1.88 1vcwA1 LEU 108 HD13 -0.01 0.02 -0.01 -0.04 0.93 0.89 1vcwA1 LEU 108 HD23 -0.04 -0.01 -0.29 -0.04 0.89 0.51 1vcwA1 GLN 109 H 0.01 0.36 0.19 -0.55 8.47 8.50 1vcwA1 GLN 109 HA 0.02 0.09 0.43 -0.75 4.36 4.14 1vcwA1 GLN 109 HB2 0.01 0.02 0.06 -0.04 2.15 2.20 1vcwA1 GLN 109 HB3 0.01 -0.02 0.10 -0.04 2.02 2.07 1vcwA1 GLN 109 HG2 0.00 0.21 0.12 -0.04 2.40 2.68 1vcwA1 GLN 109 HG3 0.00 0.00 -0.05 -0.04 2.39 2.31 1vcwA1 GLN 109 HE21 0.00 -0.11 -0.08 -0.04 6.97 6.74 1vcwA1 GLN 109 HE22 -0.01 0.24 -0.01 -0.04 7.69 7.88 1vcwA1 ASP 110 H 0.04 0.04 -0.39 -0.55 8.40 7.54 1vcwA1 ASP 110 HA 0.02 0.19 0.68 -0.75 4.63 4.77 1vcwA1 ASP 110 HB2 0.03 0.03 0.16 -0.04 2.71 2.88 1vcwA1 ASP 110 HB3 0.03 0.03 0.06 -0.04 2.70 2.77 1vcwA1 GLY 111 H 0.04 0.54 -0.53 -0.55 8.43 7.94 1vcwA1 GLY 111 HA2 0.04 0.05 0.25 -0.51 4.01 3.83 1vcwA1 GLY 111 HA3 0.03 0.11 0.45 -0.51 4.01 4.08 1vcwA1 ARG 112 H 0.08 0.01 -0.36 -0.55 8.46 7.65 1vcwA1 ARG 112 HA -0.03 0.09 0.53 -0.75 4.34 4.18 1vcwA1 ARG 112 HB2 0.30 -0.07 0.05 -0.04 1.90 2.13 1vcwA1 ARG 112 HB3 0.17 0.05 -0.03 -0.04 1.80 1.95 1vcwA1 ARG 112 HG2 0.01 0.02 0.00 -0.04 1.67 1.65 1vcwA1 ARG 112 HG3 0.07 0.03 -0.06 -0.04 1.67 1.67 1vcwA1 ARG 112 HD2 0.25 0.01 -0.02 -0.04 3.22 3.43 1vcwA1 ARG 112 HD3 0.09 0.01 -0.01 -0.04 3.22 3.27 1vcwA1 VAL 113 H -0.20 0.17 0.24 -0.55 8.24 7.90 1vcwA1 VAL 113 HA 0.13 0.27 1.22 -0.75 4.13 5.00 1vcwA1 VAL 113 HB -0.07 -0.05 0.14 -0.04 2.12 2.10 1vcwA1 VAL 113 HG13 0.05 0.00 -0.12 -0.04 0.97 0.86 1vcwA1 VAL 113 HG23 0.04 0.04 -0.11 -0.04 0.95 0.88 1vcwA1 PHE 114 H 0.27 0.88 0.40 -0.55 8.34 9.34 1vcwA1 PHE 114 HA 0.00 0.22 1.13 -0.75 4.62 5.22 1vcwA1 PHE 114 HB2 -0.01 -0.04 -0.05 -0.04 3.15 3.01 1vcwA1 PHE 114 HB3 -0.01 0.03 0.03 -0.04 3.06 3.07 1vcwA1 PHE 114 HD2 -0.01 0.03 -0.25 -0.04 7.28 7.01 1vcwA1 PHE 114 HE2 -0.01 -0.03 -0.15 -0.04 7.38 7.15 1vcwA1 PHE 114 HZ -0.01 0.06 -0.08 -0.04 7.32 7.25 1vcwA1 GLU 115 H 0.12 0.16 0.24 -0.55 8.60 8.57 1vcwA1 GLU 115 HA 0.07 0.17 0.86 -0.75 4.29 4.64 1vcwA1 GLU 115 HB2 0.03 -0.02 0.11 -0.04 2.09 2.18 1vcwA1 GLU 115 HB3 0.05 -0.02 0.18 -0.04 1.99 2.16 1vcwA1 GLU 115 HG2 0.03 0.05 -0.06 -0.04 2.34 2.32 1vcwA1 GLU 115 HG3 0.04 -0.01 0.10 -0.04 2.34 2.42 1vcwA1 ALA 116 H 0.05 0.83 0.37 -0.55 8.40 9.10 1vcwA1 ALA 116 HA 0.02 0.29 1.08 -0.75 4.34 4.98 1vcwA1 ALA 116 HB3 0.01 -0.04 -0.17 -0.04 1.41 1.16 1vcwA1 LEU 117 H -0.00 0.64 0.30 -0.55 8.37 8.76 1vcwA1 LEU 117 HA 0.01 0.08 0.69 -0.75 4.35 4.38 1vcwA1 LEU 117 HB2 0.01 -0.01 0.06 -0.04 1.64 1.65 1vcwA1 LEU 117 HB3 -0.01 0.09 0.20 -0.04 1.64 1.88 1vcwA1 LEU 117 HG 0.01 -0.03 -0.03 -0.04 1.64 1.55 1vcwA1 LEU 117 HD13 0.02 -0.01 -0.26 -0.04 0.93 0.64 1vcwA1 LEU 117 HD23 0.01 0.01 -0.03 -0.04 0.89 0.85 1vcwA1 LEU 118 H 0.01 0.17 0.13 -0.55 8.37 8.14 1vcwA1 LEU 118 HA 0.02 0.06 0.60 -0.75 4.35 4.27 1vcwA1 LEU 118 HB2 0.01 0.03 0.05 -0.04 1.64 1.69 1vcwA1 LEU 118 HB3 0.01 0.02 0.15 -0.04 1.64 1.79 1vcwA1 LEU 118 HG 0.01 -0.01 -0.12 -0.04 1.64 1.47 1vcwA1 LEU 118 HD13 0.01 0.00 -0.09 -0.04 0.93 0.81 1vcwA1 LEU 118 HD23 0.01 -0.11 -0.24 -0.04 0.89 0.51 1vcwA1 VAL 119 H 0.04 0.66 0.38 -0.55 8.24 8.78 1vcwA1 VAL 119 HA 0.04 0.15 0.84 -0.75 4.13 4.40 1vcwA1 VAL 119 HB 0.09 -0.02 0.11 -0.04 2.12 2.26 1vcwA1 VAL 119 HG13 0.13 0.01 -0.17 -0.04 0.97 0.90 1vcwA1 VAL 119 HG23 0.06 0.05 -0.16 -0.04 0.95 0.87 1vcwA1 GLY 120 H 0.02 -0.01 -0.09 -0.55 8.43 7.81 1vcwA1 GLY 120 HA2 0.01 0.04 0.34 -0.51 4.01 3.89 1vcwA1 GLY 120 HA3 0.01 0.30 0.77 -0.51 4.01 4.58 1vcwA1 SER 121 H 0.00 0.29 0.21 -0.55 8.46 8.41 1vcwA1 SER 121 HA -0.00 0.27 0.99 -0.75 4.49 5.00 1vcwA1 SER 121 HB2 0.01 -0.12 0.09 -0.04 3.95 3.88 1vcwA1 SER 121 HB3 0.00 0.00 -0.11 -0.04 3.93 3.78 1vcwA1 ASP 122 H 0.01 0.32 0.19 -0.55 8.40 8.37 1vcwA1 ASP 122 HA 0.01 0.11 0.65 -0.75 4.63 4.65 1vcwA1 ASP 122 HB2 -0.01 0.16 -0.05 -0.04 2.71 2.77 1vcwA1 ASP 122 HB3 -0.00 0.00 -0.00 -0.04 2.70 2.66 1vcwA1 SER 123 H 0.02 0.26 0.16 -0.55 8.46 8.35 1vcwA1 SER 123 HA 0.04 0.06 0.56 -0.75 4.49 4.40 1vcwA1 SER 123 HB2 0.04 0.05 0.16 -0.04 3.95 4.15 1vcwA1 SER 123 HB3 0.04 0.06 0.05 -0.04 3.93 4.03 1vcwA1 LEU 124 H 0.03 0.14 0.00 -0.55 8.37 8.00 1vcwA1 LEU 124 HA 0.05 0.08 0.26 -0.75 4.35 4.00 1vcwA1 LEU 124 HB2 -0.01 0.05 -0.01 -0.04 1.64 1.63 1vcwA1 LEU 124 HB3 0.01 0.01 0.14 -0.04 1.64 1.76 1vcwA1 LEU 124 HG 0.03 -0.12 0.12 -0.04 1.64 1.63 1vcwA1 LEU 124 HD13 -0.07 0.04 0.04 -0.04 0.93 0.90 1vcwA1 LEU 124 HD23 0.08 0.01 -0.01 -0.04 0.89 0.94 1vcwA1 THR 125 H 0.05 -0.11 -0.91 -0.55 8.28 6.76 1vcwA1 THR 125 HA 0.15 0.19 0.72 -0.75 4.39 4.70 1vcwA1 THR 125 HB 0.00 0.01 0.03 -0.04 4.32 4.32 1vcwA1 THR 125 HG23 0.05 0.00 -0.33 -0.04 1.22 0.90 1vcwA1 ASP 126 H 0.04 0.18 0.21 -0.55 8.40 8.28 1vcwA1 ASP 126 HA 0.06 -0.05 0.49 -0.75 4.63 4.37 1vcwA1 ASP 126 HB2 0.08 0.06 -0.16 -0.04 2.71 2.65 1vcwA1 ASP 126 HB3 0.04 0.27 0.16 -0.04 2.70 3.13 1vcwA1 LEU 127 H 0.00 0.11 -0.14 -0.55 8.37 7.80 1vcwA1 LEU 127 HA -0.03 0.35 1.06 -0.75 4.35 4.97 1vcwA1 LEU 127 HB2 -0.02 -0.08 -0.01 -0.04 1.64 1.50 1vcwA1 LEU 127 HB3 -0.02 0.06 -0.06 -0.04 1.64 1.57 1vcwA1 LEU 127 HG -0.05 0.07 -0.17 -0.04 1.64 1.45 1vcwA1 LEU 127 HD13 -0.03 -0.00 -0.04 -0.04 0.93 0.82 1vcwA1 LEU 127 HD23 -0.05 0.01 -0.01 -0.04 0.89 0.81 1vcwA1 ALA 128 H -0.03 0.93 0.40 -0.55 8.40 9.15 1vcwA1 ALA 128 HA -0.01 0.21 1.00 -0.75 4.34 4.79 1vcwA1 ALA 128 HB3 -0.03 -0.04 -0.29 -0.04 1.41 1.01 1vcwA1 VAL 129 H 0.00 0.85 0.26 -0.55 8.24 8.80 1vcwA1 VAL 129 HA 0.01 0.27 1.25 -0.75 4.13 4.91 1vcwA1 VAL 129 HB 0.01 0.03 0.02 -0.04 2.12 2.14 1vcwA1 VAL 129 HG13 0.07 0.01 -0.20 -0.04 0.97 0.81 1vcwA1 VAL 129 HG23 -0.02 -0.02 -0.19 -0.04 0.95 0.68 1vcwA1 LEU 130 H 0.02 0.67 0.27 -0.55 8.37 8.78 1vcwA1 LEU 130 HA 0.02 0.16 0.80 -0.75 4.35 4.58 1vcwA1 LEU 130 HB2 -0.01 -0.04 -0.09 -0.04 1.64 1.46 1vcwA1 LEU 130 HB3 -0.01 -0.07 -0.07 -0.04 1.64 1.46 1vcwA1 LEU 130 HG -0.02 0.05 -0.26 -0.04 1.64 1.37 1vcwA1 LEU 130 HD13 -0.02 -0.01 -0.26 -0.04 0.93 0.60 1vcwA1 LEU 130 HD23 -0.00 -0.03 -0.43 -0.04 0.89 0.38 1vcwA1 LYS 131 H -0.01 0.23 0.16 -0.55 8.42 8.25 1vcwA1 LYS 131 HA -0.13 0.36 0.79 -0.75 4.32 4.59 1vcwA1 LYS 131 HB2 -0.10 0.04 -0.15 -0.04 1.87 1.62 1vcwA1 LYS 131 HB3 -0.05 -0.03 0.05 -0.04 1.79 1.72 1vcwA1 LYS 131 HG2 -0.15 -0.10 -0.19 -0.04 1.46 0.97 1vcwA1 LYS 131 HG3 -0.28 0.30 -0.18 -0.04 1.46 1.26 1vcwA1 LYS 131 HD2 -1.40 -0.08 -0.21 -0.04 1.69 -0.04 1vcwA1 LYS 131 HD3 -0.29 -0.02 -0.11 -0.04 1.68 1.22 1vcwA1 LYS 131 HE2 -0.40 -0.08 -0.07 -0.04 2.99 2.40 1vcwA1 LYS 131 HE3 -0.18 -0.06 -0.06 -0.04 2.99 2.64 1vcwA1 ILE 132 H -0.16 0.49 0.27 -0.55 8.25 8.30 1vcwA1 ILE 132 HA -0.02 0.22 0.80 -0.75 4.18 4.43 1vcwA1 ILE 132 HB -0.27 -0.02 -0.05 -0.04 1.89 1.52 1vcwA1 ILE 132 HG12 -0.24 0.10 0.04 -0.04 1.49 1.35 1vcwA1 ILE 132 HG13 -0.31 -0.05 -0.17 -0.04 1.21 0.63 1vcwA1 ILE 132 HG23 -0.08 0.00 -0.21 -0.04 0.93 0.60 1vcwA1 ILE 132 HD13 -0.77 0.00 -0.16 -0.04 0.88 -0.09 1vcwA1 ASN 133 H 0.07 0.20 0.09 -0.55 8.53 8.34 1vcwA1 ASN 133 HA -0.06 0.25 0.87 -0.75 4.76 5.06 1vcwA1 ASN 133 HB2 -0.01 0.03 0.02 -0.04 2.88 2.88 1vcwA1 ASN 133 HB3 0.05 -0.04 0.24 -0.04 2.79 3.00 1vcwA1 ASN 133 HD21 -0.02 -0.04 -0.03 -0.04 7.03 6.91 1vcwA1 ASN 133 HD22 -0.05 0.08 0.02 -0.04 7.74 7.75 1vcwA1 ALA 134 H -0.10 0.31 -0.12 -0.55 8.40 7.95 1vcwA1 ALA 134 HA 0.22 0.16 0.93 -0.75 4.34 4.90 1vcwA1 ALA 134 HB3 -0.23 0.03 -0.17 -0.04 1.41 0.99 1vcwA1 THR 135 H 0.14 0.27 0.22 -0.55 8.28 8.36 1vcwA1 THR 135 HA 0.02 0.12 0.79 -0.75 4.39 4.57 1vcwA1 THR 135 HB 0.02 0.01 0.07 -0.04 4.32 4.39 1vcwA1 THR 135 HG23 0.06 0.02 -0.02 -0.04 1.22 1.24 1vcwA1 GLY 136 H 0.02 0.13 0.11 -0.55 8.43 8.15 1vcwA1 GLY 136 HA2 0.02 -0.02 0.34 -0.51 4.01 3.84 1vcwA1 GLY 136 HA3 0.04 0.23 0.78 -0.51 4.01 4.55 1vcwA1 GLY 137 H 0.01 0.04 -0.37 -0.55 8.43 7.56 1vcwA1 GLY 137 HA2 -0.01 -0.03 0.31 -0.51 4.01 3.78 1vcwA1 GLY 137 HA3 0.00 0.17 0.61 -0.51 4.01 4.29 1vcwA1 LEU 138 H -0.03 0.17 0.10 -0.55 8.37 8.07 1vcwA1 LEU 138 HA -0.04 0.23 0.86 -0.75 4.35 4.65 1vcwA1 LEU 138 HB2 -0.07 -0.09 -0.05 -0.04 1.64 1.39 1vcwA1 LEU 138 HB3 -0.09 0.20 -0.10 -0.04 1.64 1.60 1vcwA1 LEU 138 HG -0.12 -0.08 -0.41 -0.04 1.64 0.99 1vcwA1 LEU 138 HD13 -0.19 -0.01 -0.16 -0.04 0.93 0.53 1vcwA1 LEU 138 HD23 -0.29 0.03 -0.10 -0.04 0.89 0.49 1vcwA1 PRO 139 HA -0.02 0.05 0.48 -0.51 4.44 4.44 1vcwA1 PRO 139 HB2 -0.02 0.04 -0.27 -0.04 2.28 1.98 1vcwA1 PRO 139 HB3 -0.01 -0.01 -0.02 -0.04 2.02 1.94 1vcwA1 PRO 139 HG2 -0.04 0.03 0.05 -0.04 2.03 2.04 1vcwA1 PRO 139 HG3 -0.01 0.08 0.06 -0.04 2.03 2.11 1vcwA1 PRO 139 HD2 -0.06 0.05 0.19 -0.04 3.68 3.82 1vcwA1 PRO 139 HD3 -0.01 0.13 0.08 -0.04 3.65 3.81 1vcwA1 THR 140 H -0.02 0.19 0.10 -0.55 8.28 8.00 1vcwA1 THR 140 HA -0.02 0.30 0.85 -0.75 4.39 4.76 1vcwA1 THR 140 HB -0.01 0.14 -0.23 -0.04 4.32 4.18 1vcwA1 THR 140 HG23 -0.02 -0.03 -0.58 -0.04 1.22 0.56 1vcwA1 ILE 141 H -0.02 0.57 0.18 -0.55 8.25 8.43 1vcwA1 ILE 141 HA -0.03 0.11 0.44 -0.75 4.18 3.95 1vcwA1 ILE 141 HB -0.03 -0.01 0.03 -0.04 1.89 1.84 1vcwA1 ILE 141 HG12 -0.04 -0.12 -0.04 -0.04 1.49 1.25 1vcwA1 ILE 141 HG13 -0.05 0.14 -0.06 -0.04 1.21 1.20 1vcwA1 ILE 141 HG23 -0.02 0.00 -0.05 -0.04 0.93 0.82 1vcwA1 ILE 141 HD13 -0.03 -0.00 0.05 -0.04 0.88 0.85 1vcwA1 PRO 142 HA -0.04 0.00 0.45 -0.51 4.44 4.35 1vcwA1 PRO 142 HB2 -0.07 -0.02 -0.15 -0.04 2.28 2.00 1vcwA1 PRO 142 HB3 -0.05 -0.03 -0.00 -0.04 2.02 1.90 1vcwA1 PRO 142 HG2 -0.03 -0.01 -0.06 -0.04 2.03 1.89 1vcwA1 PRO 142 HG3 -0.03 0.06 0.15 -0.04 2.03 2.17 1vcwA1 PRO 142 HD2 -0.04 0.03 0.24 -0.04 3.68 3.87 1vcwA1 PRO 142 HD3 -0.03 0.27 0.37 -0.04 3.65 4.22 1vcwA1 ILE 143 H -0.05 0.25 0.26 -0.55 8.25 8.17 1vcwA1 ILE 143 HA -0.18 0.08 0.87 -0.75 4.18 4.20 1vcwA1 ILE 143 HB -0.01 -0.00 0.11 -0.04 1.89 1.94 1vcwA1 ILE 143 HG12 -0.06 0.02 -0.07 -0.04 1.49 1.34 1vcwA1 ILE 143 HG13 -0.03 0.40 -0.23 -0.04 1.21 1.31 1vcwA1 ILE 143 HG23 0.03 -0.04 -0.11 -0.04 0.93 0.77 1vcwA1 ILE 143 HD13 0.04 -0.02 -0.02 -0.04 0.88 0.84 1vcwA1 ASN 144 H -0.30 0.28 -0.03 -0.55 8.53 7.93 1vcwA1 ASN 144 HA -0.03 0.19 0.85 -0.75 4.76 5.02 1vcwA1 ASN 144 HB2 -0.08 0.08 -0.15 -0.04 2.88 2.69 1vcwA1 ASN 144 HB3 -0.14 0.01 0.12 -0.04 2.79 2.74 1vcwA1 ASN 144 HD21 -0.01 0.03 -0.05 -0.04 7.03 6.96 1vcwA1 ASN 144 HD22 -0.04 0.01 -0.04 -0.04 7.74 7.64 1vcwA1 ALA 145 H 0.07 0.23 -0.00 -0.55 8.40 8.15 1vcwA1 ALA 145 HA 0.43 0.10 0.35 -0.75 4.34 4.47 1vcwA1 ALA 145 HB3 0.10 0.02 0.07 -0.04 1.41 1.56 1vcwA1 ARG 146 H 0.06 -0.03 -0.48 -0.55 8.46 7.46 1vcwA1 ARG 146 HA 0.05 0.14 0.47 -0.75 4.34 4.25 1vcwA1 ARG 146 HB2 0.02 -0.03 -0.04 -0.04 1.90 1.81 1vcwA1 ARG 146 HB3 0.03 0.01 0.05 -0.04 1.80 1.85 1vcwA1 ARG 146 HG2 0.03 -0.07 -0.06 -0.04 1.67 1.53 1vcwA1 ARG 146 HG3 0.02 0.01 -0.01 -0.04 1.67 1.65 1vcwA1 ARG 146 HD2 0.02 0.00 0.00 -0.04 3.22 3.20 1vcwA1 ARG 146 HD3 0.02 0.04 -0.01 -0.04 3.22 3.23 1vcwA1 ARG 147 H 0.07 0.48 -0.21 -0.55 8.46 8.25 1vcwA1 ARG 147 HA 0.02 0.07 0.67 -0.75 4.34 4.34 1vcwA1 ARG 147 HB2 -0.03 -0.08 0.03 -0.04 1.90 1.78 1vcwA1 ARG 147 HB3 -0.05 0.11 0.09 -0.04 1.80 1.91 1vcwA1 ARG 147 HG2 -0.06 -0.04 -0.30 -0.04 1.67 1.23 1vcwA1 ARG 147 HG3 -0.05 0.04 -0.12 -0.04 1.67 1.50 1vcwA1 ARG 147 HD2 -0.06 -0.04 -0.05 -0.04 3.22 3.03 1vcwA1 ARG 147 HD3 -0.05 -0.06 -0.07 -0.04 3.22 2.99 1vcwA1 VAL 148 H -0.04 0.14 0.16 -0.55 8.24 7.94 1vcwA1 VAL 148 HA 0.01 0.24 0.93 -0.75 4.13 4.56 1vcwA1 VAL 148 HB 0.02 0.04 -0.00 -0.04 2.12 2.14 1vcwA1 VAL 148 HG13 -0.00 -0.02 0.10 -0.04 0.97 1.00 1vcwA1 VAL 148 HG23 0.00 0.02 -0.08 -0.04 0.95 0.85 1vcwA1 PRO 149 HA -0.14 -0.02 0.45 -0.51 4.44 4.22 1vcwA1 PRO 149 HB2 0.02 0.01 0.01 -0.04 2.28 2.28 1vcwA1 PRO 149 HB3 0.03 -0.00 0.05 -0.04 2.02 2.05 1vcwA1 PRO 149 HG2 0.15 0.03 0.11 -0.04 2.03 2.28 1vcwA1 PRO 149 HG3 0.21 0.05 0.05 -0.04 2.03 2.30 1vcwA1 PRO 149 HD2 0.01 0.08 0.23 -0.04 3.68 3.96 1vcwA1 PRO 149 HD3 0.13 0.42 0.31 -0.04 3.65 4.47 1vcwA1 HIS 150 H -0.05 0.12 0.18 -0.55 8.41 8.11 1vcwA1 HIS 150 HA 0.02 0.21 1.02 -0.75 4.63 5.13 1vcwA1 HIS 150 HB2 0.01 -0.07 0.03 -0.04 3.26 3.19 1vcwA1 HIS 150 HB3 0.01 0.08 -0.00 -0.04 3.20 3.25 1vcwA1 HIS 150 HD2 0.01 -0.07 -0.00 -0.04 6.97 6.87 1vcwA1 HIS 150 HE1 0.02 -0.04 -0.07 -0.04 7.75 7.62 1vcwA1 ILE 151 H 0.11 0.14 0.11 -0.55 8.25 8.07 1vcwA1 ILE 151 HA 0.04 0.09 0.33 -0.75 4.18 3.89 1vcwA1 ILE 151 HB 0.03 -0.02 0.14 -0.04 1.89 2.00 1vcwA1 ILE 151 HG12 0.06 -0.05 0.11 -0.04 1.49 1.56 1vcwA1 ILE 151 HG13 0.03 0.03 0.05 -0.04 1.21 1.28 1vcwA1 ILE 151 HG23 0.02 0.02 -0.11 -0.04 0.93 0.82 1vcwA1 ILE 151 HD13 0.03 0.01 -0.11 -0.04 0.88 0.76 1vcwA1 GLY 152 H 0.02 0.40 0.37 -0.55 8.43 8.68 1vcwA1 GLY 152 HA2 0.01 -0.03 0.33 -0.51 4.01 3.81 1vcwA1 GLY 152 HA3 0.03 0.21 0.86 -0.51 4.01 4.60 1vcwA1 ASP 153 H 0.04 0.61 0.02 -0.55 8.40 8.53 1vcwA1 ASP 153 HA 0.03 0.03 0.52 -0.75 4.63 4.45 1vcwA1 ASP 153 HB2 0.01 -0.05 0.17 -0.04 2.71 2.79 1vcwA1 ASP 153 HB3 -0.00 0.03 0.07 -0.04 2.70 2.77 1vcwA1 VAL 154 H -0.00 0.08 0.27 -0.55 8.24 8.05 1vcwA1 VAL 154 HA -0.08 0.20 0.58 -0.75 4.13 4.08 1vcwA1 VAL 154 HB -0.04 -0.12 0.16 -0.04 2.12 2.07 1vcwA1 VAL 154 HG13 -0.55 0.01 -0.11 -0.04 0.97 0.27 1vcwA1 VAL 154 HG23 0.05 0.02 0.10 -0.04 0.95 1.08 1vcwA1 VAL 155 H -0.15 0.61 0.31 -0.55 8.24 8.47 1vcwA1 VAL 155 HA -0.11 0.12 0.73 -0.75 4.13 4.12 1vcwA1 VAL 155 HB -0.05 0.08 -0.51 -0.04 2.12 1.60 1vcwA1 VAL 155 HG13 -0.05 -0.03 -0.46 -0.04 0.97 0.39 1vcwA1 VAL 155 HG23 -0.05 -0.01 -0.44 -0.04 0.95 0.41 1vcwA1 LEU 156 H -0.09 0.89 0.33 -0.55 8.37 8.96 1vcwA1 LEU 156 HA -0.10 0.27 1.17 -0.75 4.35 4.94 1vcwA1 LEU 156 HB2 -0.06 0.01 -0.04 -0.04 1.64 1.51 1vcwA1 LEU 156 HB3 -0.06 -0.01 -0.03 -0.04 1.64 1.50 1vcwA1 LEU 156 HG -0.18 -0.01 -0.20 -0.04 1.64 1.21 1vcwA1 LEU 156 HD13 0.00 -0.02 -0.11 -0.04 0.93 0.77 1vcwA1 LEU 156 HD23 -0.33 0.01 -0.22 -0.04 0.89 0.30 1vcwA1 ALA 157 H -0.04 0.58 0.34 -0.55 8.40 8.73 1vcwA1 ALA 157 HA -0.03 0.31 1.07 -0.75 4.34 4.94 1vcwA1 ALA 157 HB3 -0.02 -0.02 -0.11 -0.04 1.41 1.22 1vcwA1 ILE 158 H -0.02 0.84 0.37 -0.55 8.25 8.90 1vcwA1 ILE 158 HA -0.01 0.26 0.95 -0.75 4.18 4.63 1vcwA1 ILE 158 HB -0.02 -0.09 0.18 -0.04 1.89 1.92 1vcwA1 ILE 158 HG12 -0.01 -0.03 -0.16 -0.04 1.49 1.25 1vcwA1 ILE 158 HG13 -0.02 -0.01 -0.17 -0.04 1.21 0.96 1vcwA1 ILE 158 HG23 -0.01 0.01 -0.03 -0.04 0.93 0.86 1vcwA1 ILE 158 HD13 -0.02 -0.00 -0.17 -0.04 0.88 0.65 1vcwA1 GLY 159 H -0.00 0.62 0.39 -0.55 8.43 8.89 1vcwA1 GLY 159 HA2 -0.02 0.07 0.42 -0.51 4.01 3.97 1vcwA1 GLY 159 HA3 -0.01 -0.02 0.40 -0.51 4.01 3.87 1vcwA1 ASN 160 H -0.02 0.43 0.08 -0.55 8.53 8.47 1vcwA1 ASN 160 HA 0.03 0.32 0.84 -0.75 4.76 5.19 1vcwA1 ASN 160 HB2 -0.01 -0.01 -0.25 -0.04 2.88 2.56 1vcwA1 ASN 160 HB3 -0.02 0.07 0.11 -0.04 2.79 2.92 1vcwA1 ASN 160 HD21 0.08 -0.01 -0.11 -0.04 7.03 6.96 1vcwA1 ASN 160 HD22 0.03 0.06 -0.06 -0.04 7.74 7.73 1vcwA1 PRO 161 HA 0.06 0.06 0.37 -0.51 4.44 4.42 1vcwA1 PRO 161 HB2 0.36 0.02 -0.25 -0.04 2.28 2.36 1vcwA1 PRO 161 HB3 0.12 -0.11 -0.42 -0.04 2.02 1.57 1vcwA1 PRO 161 HG2 0.12 0.07 -0.11 -0.04 2.03 2.07 1vcwA1 PRO 161 HG3 0.08 0.04 -0.15 -0.04 2.03 1.96 1vcwA1 PRO 161 HD2 0.05 0.26 0.04 -0.04 3.68 3.99 1vcwA1 PRO 161 HD3 0.04 0.08 -0.39 -0.04 3.65 3.34 1vcwA1 TYR 162 H -0.01 0.75 0.35 -0.55 8.29 8.83 1vcwA1 TYR 162 HA 0.10 0.04 0.35 -0.75 4.56 4.29 1vcwA1 TYR 162 HB2 0.04 0.09 -0.25 -0.04 3.06 2.90 1vcwA1 TYR 162 HB3 0.05 0.02 0.15 -0.04 2.98 3.16 1vcwA1 TYR 162 HD2 0.05 -0.05 -0.09 -0.04 7.15 7.03 1vcwA1 TYR 162 HE2 0.05 -0.12 0.05 -0.04 6.85 6.79 1vcwA1 ASN 163 H 0.09 0.13 -0.77 -0.55 8.53 7.44 1vcwA1 ASN 163 HA 0.09 0.01 0.16 -0.75 4.76 4.26 1vcwA1 ASN 163 HB2 0.09 -0.04 -0.13 -0.04 2.88 2.76 1vcwA1 ASN 163 HB3 0.08 0.09 0.03 -0.04 2.79 2.96 1vcwA1 ASN 163 HD21 0.13 -0.02 -0.02 -0.04 7.03 7.08 1vcwA1 ASN 163 HD22 0.08 0.00 -0.02 -0.04 7.74 7.76 1vcwA1 LEU 164 H 0.10 0.38 -0.24 -0.55 8.37 8.06 1vcwA1 LEU 164 HA 0.06 0.12 0.63 -0.75 4.35 4.41 1vcwA1 LEU 164 HB2 0.07 0.09 -0.04 -0.04 1.64 1.71 1vcwA1 LEU 164 HB3 0.04 -0.06 0.06 -0.04 1.64 1.63 1vcwA1 LEU 164 HG 0.11 0.09 -0.13 -0.04 1.64 1.67 1vcwA1 LEU 164 HD13 0.01 -0.03 -0.07 -0.04 0.93 0.80 1vcwA1 LEU 164 HD23 0.04 -0.01 -0.01 -0.04 0.89 0.87 1vcwA1 GLY 165 H 0.06 -0.03 -0.25 -0.55 8.43 7.67 1vcwA1 GLY 165 HA2 0.05 -0.00 0.23 -0.51 4.01 3.77 1vcwA1 GLY 165 HA3 0.04 0.22 0.79 -0.51 4.01 4.55 1vcwA1 GLN 166 H 0.02 0.09 0.08 -0.55 8.47 8.12 1vcwA1 GLN 166 HA 0.01 0.21 0.48 -0.75 4.36 4.31 1vcwA1 GLN 166 HB2 0.01 -0.01 0.06 -0.04 2.15 2.17 1vcwA1 GLN 166 HB3 0.01 -0.04 0.11 -0.04 2.02 2.06 1vcwA1 GLN 166 HG2 0.00 -0.04 -0.25 -0.04 2.40 2.07 1vcwA1 GLN 166 HG3 -0.00 0.03 -0.01 -0.04 2.39 2.37 1vcwA1 GLN 166 HE21 0.00 -0.01 -0.11 -0.04 6.97 6.81 1vcwA1 GLN 166 HE22 0.00 -0.06 -0.09 -0.04 7.69 7.50 1vcwA1 THR 167 H 0.01 0.69 0.48 -0.55 8.28 8.92 1vcwA1 THR 167 HA 0.01 0.14 0.98 -0.75 4.39 4.77 1vcwA1 THR 167 HB 0.02 -0.02 0.05 -0.04 4.32 4.32 1vcwA1 THR 167 HG23 0.03 0.08 -0.20 -0.04 1.22 1.09 1vcwA1 ILE 168 H 0.01 0.18 0.21 -0.55 8.25 8.09 1vcwA1 ILE 168 HA -0.00 0.38 0.95 -0.75 4.18 4.75 1vcwA1 ILE 168 HB 0.01 -0.04 0.00 -0.04 1.89 1.83 1vcwA1 ILE 168 HG12 0.01 0.01 -0.12 -0.04 1.49 1.35 1vcwA1 ILE 168 HG13 0.01 -0.04 -0.08 -0.04 1.21 1.07 1vcwA1 ILE 168 HG23 -0.00 -0.01 -0.13 -0.04 0.93 0.74 1vcwA1 ILE 168 HD13 0.00 0.07 -0.26 -0.04 0.88 0.64 1vcwA1 THR 169 H -0.01 0.29 0.29 -0.55 8.28 8.30 1vcwA1 THR 169 HA -0.00 0.14 0.77 -0.75 4.39 4.54 1vcwA1 THR 169 HB -0.01 -0.10 0.14 -0.04 4.32 4.32 1vcwA1 THR 169 HG23 0.00 0.02 -0.24 -0.04 1.22 0.97 1vcwA1 GLN 170 H -0.02 0.21 0.21 -0.55 8.47 8.32 1vcwA1 GLN 170 HA -0.10 0.33 1.39 -0.75 4.36 5.23 1vcwA1 GLN 170 HB2 -0.27 0.04 0.06 -0.04 2.15 1.95 1vcwA1 GLN 170 HB3 -0.10 -0.06 -0.05 -0.04 2.02 1.77 1vcwA1 GLN 170 HG2 0.04 -0.02 -0.00 -0.04 2.40 2.38 1vcwA1 GLN 170 HG3 -0.02 -0.02 0.07 -0.04 2.39 2.38 1vcwA1 GLN 170 HE21 0.08 0.01 -0.06 -0.04 6.97 6.95 1vcwA1 GLN 170 HE22 0.09 -0.00 -0.04 -0.04 7.69 7.70 1vcwA1 GLY 171 H -0.11 0.64 0.33 -0.55 8.43 8.75 1vcwA1 GLY 171 HA2 -0.04 0.13 0.46 -0.51 4.01 4.05 1vcwA1 GLY 171 HA3 -0.05 -0.05 0.16 -0.51 4.01 3.56 1vcwA1 ILE 172 H -0.04 0.11 0.17 -0.55 8.25 7.94 1vcwA1 ILE 172 HA -0.04 0.31 0.81 -0.75 4.18 4.50 1vcwA1 ILE 172 HB -0.01 -0.02 -0.17 -0.04 1.89 1.65 1vcwA1 ILE 172 HG12 -0.02 -0.08 -0.06 -0.04 1.49 1.29 1vcwA1 ILE 172 HG13 -0.02 -0.04 -0.57 -0.04 1.21 0.53 1vcwA1 ILE 172 HG23 -0.02 -0.01 -0.26 -0.04 0.93 0.60 1vcwA1 ILE 172 HD13 -0.01 0.02 -0.10 -0.04 0.88 0.76 1vcwA1 ILE 173 H -0.01 0.31 0.08 -0.55 8.25 8.08 1vcwA1 ILE 173 HA -0.01 0.19 0.73 -0.75 4.18 4.33 1vcwA1 ILE 173 HB 0.02 -0.08 0.19 -0.04 1.89 1.98 1vcwA1 ILE 173 HG12 -0.00 0.01 -0.15 -0.04 1.49 1.31 1vcwA1 ILE 173 HG13 -0.01 0.17 -0.00 -0.04 1.21 1.33 1vcwA1 ILE 173 HG23 0.03 -0.02 -0.26 -0.04 0.93 0.64 1vcwA1 ILE 173 HD13 0.01 0.00 -0.09 -0.04 0.88 0.76 1vcwA1 SER 174 H -0.03 0.82 0.42 -0.55 8.46 9.12 1vcwA1 SER 174 HA -0.01 0.09 0.65 -0.75 4.49 4.48 1vcwA1 SER 174 HB2 -0.06 0.02 -0.10 -0.04 3.95 3.77 1vcwA1 SER 174 HB3 -0.03 0.00 0.07 -0.04 3.93 3.93 1vcwA1 ALA 175 H 0.01 0.34 0.02 -0.55 8.40 8.23 1vcwA1 ALA 175 HA 0.03 0.04 0.49 -0.75 4.34 4.15 1vcwA1 ALA 175 HB3 0.04 0.05 -0.03 -0.04 1.41 1.43 1vcwA1 THR 176 H 0.04 0.10 0.14 -0.55 8.28 8.01 1vcwA1 THR 176 HA 0.06 0.10 0.77 -0.75 4.39 4.56 1vcwA1 THR 176 HB 0.04 0.15 -0.02 -0.04 4.32 4.46 1vcwA1 THR 176 HG23 0.06 0.00 -0.16 -0.04 1.22 1.08 1vcwA1 GLY 177 H 0.05 -0.11 0.08 -0.55 8.43 7.89 1vcwA1 GLY 177 HA2 0.04 -0.12 0.35 -0.51 4.01 3.77 1vcwA1 GLY 177 HA3 0.09 0.66 0.30 -0.51 4.01 4.55 1vcwA1 ARG 178 H 0.03 0.19 0.20 -0.55 8.46 8.33 1vcwA1 ARG 178 HA 0.01 0.15 0.80 -0.75 4.34 4.54 1vcwA1 ARG 178 HB2 -0.00 0.10 0.12 -0.04 1.90 2.07 1vcwA1 ARG 178 HB3 -0.01 -0.11 0.12 -0.04 1.80 1.76 1vcwA1 ARG 178 HG2 -0.00 0.04 -0.07 -0.04 1.67 1.60 1vcwA1 ARG 178 HG3 -0.01 -0.04 0.05 -0.04 1.67 1.63 1vcwA1 ARG 178 HD2 -0.01 -0.01 -0.01 -0.04 3.22 3.15 1vcwA1 ARG 178 HD3 -0.02 0.05 0.00 -0.04 3.22 3.21 1vcwA1 ILE 179 H -0.02 0.11 0.14 -0.55 8.25 7.93 1vcwA1 ILE 179 HA -0.03 0.20 0.76 -0.75 4.18 4.36 1vcwA1 ILE 179 HB -0.11 -0.03 0.03 -0.04 1.89 1.73 1vcwA1 ILE 179 HG12 -0.05 -0.05 0.01 -0.04 1.49 1.36 1vcwA1 ILE 179 HG13 -0.05 0.03 -0.26 -0.04 1.21 0.88 1vcwA1 ILE 179 HG23 -0.10 0.01 -0.04 -0.04 0.93 0.75 1vcwA1 ILE 179 HD13 -0.09 0.01 -0.02 -0.04 0.88 0.74 1vcwA1 GLY 180 H -0.01 -0.05 -0.23 -0.55 8.43 7.59 1vcwA1 GLY 180 HA2 -0.03 0.13 0.43 -0.51 4.01 4.03 1vcwA1 GLY 180 HA3 -0.02 -0.05 0.28 -0.51 4.01 3.72 1vcwA1 LEU 181 H -0.03 0.15 0.15 -0.55 8.37 8.10 1vcwA1 LEU 181 HA -0.03 0.19 0.61 -0.75 4.35 4.36 1vcwA1 LEU 181 HB2 -0.04 0.02 0.00 -0.04 1.64 1.59 1vcwA1 LEU 181 HB3 -0.04 0.03 0.00 -0.04 1.64 1.59 1vcwA1 LEU 181 HG -0.07 -0.03 -0.10 -0.04 1.64 1.40 1vcwA1 LEU 181 HD13 -0.04 -0.01 -0.04 -0.04 0.93 0.80 1vcwA1 LEU 181 HD23 -0.04 0.02 -0.17 -0.04 0.89 0.66 1vcwA1 ASN 182 H -0.04 -0.07 -0.17 -0.55 8.53 7.71 1vcwA1 ASN 182 HA -0.11 0.20 0.55 -0.75 4.76 4.65 1vcwA1 ASN 182 HB2 -0.03 0.01 -0.24 -0.04 2.88 2.58 1vcwA1 ASN 182 HB3 -0.02 -0.12 -0.03 -0.04 2.79 2.57 1vcwA1 ASN 182 HD21 0.03 0.06 -0.05 -0.04 7.03 7.03 1vcwA1 ASN 182 HD22 0.00 -0.13 -0.06 -0.04 7.74 7.51 1vcwA1 PRO 183 HA -0.02 0.04 0.46 -0.51 4.44 4.41 1vcwA1 PRO 183 HB2 0.01 -0.01 -0.01 -0.04 2.28 2.23 1vcwA1 PRO 183 HB3 -0.02 0.05 0.12 -0.04 2.02 2.13 1vcwA1 PRO 183 HG2 0.03 0.02 0.12 -0.04 2.03 2.16 1vcwA1 PRO 183 HG3 -0.11 0.03 0.08 -0.04 2.03 2.00 1vcwA1 PRO 183 HD2 -0.21 0.05 0.21 -0.04 3.68 3.69 1vcwA1 PRO 183 HD3 -0.21 0.23 0.21 -0.04 3.65 3.85 1vcwA1 THR 184 H -0.09 0.01 0.24 -0.55 8.28 7.89 1vcwA1 THR 184 HA -0.04 0.24 0.93 -0.75 4.39 4.77 1vcwA1 THR 184 HB -0.07 -0.05 0.01 -0.04 4.32 4.17 1vcwA1 THR 184 HG23 -0.03 0.06 -0.19 -0.04 1.22 1.02 1vcwA1 GLY 185 H -0.25 0.19 0.25 -0.55 8.43 8.08 1vcwA1 GLY 185 HA2 -0.16 0.14 0.27 -0.51 4.01 3.75 1vcwA1 GLY 185 HA3 -0.18 0.12 0.59 -0.51 4.01 4.02 1vcwA1 ARG 186 H -0.27 0.23 0.05 -0.55 8.46 7.92 1vcwA1 ARG 186 HA -1.07 0.22 0.71 -0.75 4.34 3.45 1vcwA1 GLN 187 H -0.43 -0.06 -0.45 -0.55 8.47 6.98 1vcwA1 GLN 187 HA -0.12 0.26 0.79 -0.75 4.36 4.54 1vcwA1 GLN 187 HB2 -0.06 0.04 -0.01 -0.04 2.15 2.08 1vcwA1 GLN 187 HB3 -0.11 0.05 -0.11 -0.04 2.02 1.80 1vcwA1 GLN 187 HG2 -0.18 -0.16 -0.12 -0.04 2.40 1.90 1vcwA1 GLN 187 HG3 -0.11 0.03 -0.21 -0.04 2.39 2.06 1vcwA1 GLN 187 HE21 -0.04 0.03 -0.05 -0.04 6.97 6.87 1vcwA1 GLN 187 HE22 -0.05 -0.02 -0.09 -0.04 7.69 7.48 1vcwA1 ASN 188 H -0.36 -0.00 -0.12 -0.55 8.53 7.50 1vcwA1 ASN 188 HA -0.03 0.18 0.85 -0.75 4.76 5.01 1vcwA1 ASN 188 HB2 -0.16 -0.01 0.13 -0.04 2.88 2.80 1vcwA1 ASN 188 HB3 -0.04 -0.05 0.29 -0.04 2.79 2.95 1vcwA1 ASN 188 HD21 -0.03 0.02 -0.05 -0.04 7.03 6.93 1vcwA1 ASN 188 HD22 -0.02 0.01 0.05 -0.04 7.74 7.74 1vcwA1 PHE 189 H 0.06 0.05 -0.81 -0.55 8.34 7.08 1vcwA1 PHE 189 HA 0.04 0.21 0.74 -0.75 4.62 4.85 1vcwA1 PHE 189 HB2 0.16 -0.01 -0.21 -0.04 3.15 3.05 1vcwA1 PHE 189 HB3 0.16 0.03 0.10 -0.04 3.06 3.30 1vcwA1 PHE 189 HD2 -0.09 0.09 -0.06 -0.04 7.28 7.18 1vcwA1 PHE 189 HE2 -0.05 0.00 -0.02 -0.04 7.38 7.27 1vcwA1 PHE 189 HZ -0.02 0.02 -0.06 -0.04 7.32 7.21 1vcwA1 LEU 190 H 0.27 0.62 0.34 -0.55 8.37 9.05 1vcwA1 LEU 190 HA 0.13 0.31 0.75 -0.75 4.35 4.79 1vcwA1 LEU 190 HB2 0.10 0.03 -0.04 -0.04 1.64 1.68 1vcwA1 LEU 190 HB3 0.08 -0.18 -0.03 -0.04 1.64 1.47 1vcwA1 LEU 190 HG 0.06 0.05 0.10 -0.04 1.64 1.80 1vcwA1 LEU 190 HD13 0.07 0.09 0.04 -0.04 0.93 1.10 1vcwA1 LEU 190 HD23 0.04 -0.04 -0.25 -0.04 0.89 0.59 1vcwA1 GLN 191 H 0.07 0.64 0.24 -0.55 8.47 8.87 1vcwA1 GLN 191 HA -0.18 0.40 1.09 -0.75 4.36 4.92 1vcwA1 GLN 191 HB2 0.11 0.01 -0.15 -0.04 2.15 2.07 1vcwA1 GLN 191 HB3 -0.02 -0.15 0.01 -0.04 2.02 1.82 1vcwA1 GLN 191 HG2 -0.26 -0.02 -0.12 -0.04 2.40 1.95 1vcwA1 GLN 191 HG3 -0.76 0.07 -0.08 -0.04 2.39 1.59 1vcwA1 GLN 191 HE21 -0.08 -0.00 -0.07 -0.04 6.97 6.78 1vcwA1 GLN 191 HE22 -0.15 0.02 -0.08 -0.04 7.69 7.45 1vcwA1 THR 192 H -0.21 0.88 0.33 -0.55 8.28 8.73 1vcwA1 THR 192 HA -0.07 0.12 1.17 -0.75 4.39 4.85 1vcwA1 THR 192 HB -0.04 0.03 -0.24 -0.04 4.32 4.03 1vcwA1 THR 192 HG23 -0.05 0.04 -0.26 -0.04 1.22 0.90 1vcwA1 ASP 193 H -0.05 0.23 0.22 -0.55 8.40 8.25 1vcwA1 ASP 193 HA -0.06 0.26 0.57 -0.75 4.63 4.64 1vcwA1 ASP 193 HB2 -0.03 0.01 0.23 -0.04 2.71 2.87 1vcwA1 ASP 193 HB3 -0.04 0.08 0.14 -0.04 2.70 2.84 1vcwA1 ALA 194 H -0.05 -0.02 -0.53 -0.55 8.40 7.25 1vcwA1 ALA 194 HA -0.03 0.14 0.14 -0.75 4.34 3.84 1vcwA1 ALA 194 HB3 -0.04 0.01 -0.25 -0.04 1.41 1.09 1vcwA1 SER 195 H -0.01 0.10 -0.02 -0.55 8.46 7.99 1vcwA1 SER 195 HA 0.01 0.06 0.34 -0.75 4.49 4.15 1vcwA1 SER 195 HB2 0.00 -0.01 0.11 -0.04 3.95 4.01 1vcwA1 SER 195 HB3 0.01 -0.00 -0.10 -0.04 3.93 3.80 1vcwA1 ILE 196 H 0.02 0.22 0.08 -0.55 8.25 8.03 1vcwA1 ILE 196 HA 0.03 0.13 0.68 -0.75 4.18 4.27 1vcwA1 ILE 196 HB 0.04 -0.03 0.06 -0.04 1.89 1.92 1vcwA1 ILE 196 HG12 -0.01 0.26 -0.23 -0.04 1.49 1.48 1vcwA1 ILE 196 HG13 0.00 -0.04 -0.18 -0.04 1.21 0.96 1vcwA1 ILE 196 HG23 0.05 0.00 -0.30 -0.04 0.93 0.64 1vcwA1 ILE 196 HD13 0.00 0.02 -0.40 -0.04 0.88 0.46 1vcwA1 ASN 197 H 0.08 0.19 -0.07 -0.55 8.53 8.18 1vcwA1 ASN 197 HA 0.17 0.21 0.65 -0.75 4.76 5.03 1vcwA1 ASN 197 HB2 0.22 -0.00 -0.16 -0.04 2.88 2.89 1vcwA1 ASN 197 HB3 0.51 -0.02 0.04 -0.04 2.79 3.28 1vcwA1 ASN 197 HD21 0.02 0.02 -0.17 -0.04 7.03 6.87 1vcwA1 ASN 197 HD22 0.07 0.03 -0.16 -0.04 7.74 7.64 1vcwA1 HIS 198 H 0.33 0.21 0.11 -0.55 8.41 8.51 1vcwA1 HIS 198 HA 0.01 0.06 0.58 -0.75 4.63 4.54 1vcwA1 HIS 198 HB2 -0.09 0.04 0.17 -0.04 3.26 3.34 1vcwA1 HIS 198 HB3 -0.48 -0.02 0.27 -0.04 3.20 2.93 1vcwA1 HIS 198 HD2 -0.22 -0.04 0.00 -0.04 6.97 6.67 1vcwA1 HIS 198 HE1 0.03 0.04 0.06 -0.04 7.75 7.84 1vcwA1 GLY 199 H -0.20 -0.01 0.35 -0.55 8.43 8.03 1vcwA1 GLY 199 HA2 -0.20 0.18 0.37 -0.51 4.01 3.84 1vcwA1 GLY 199 HA3 -0.07 0.08 0.81 -0.51 4.01 4.33 1vcwA1 ASN 200 H -0.03 0.31 0.15 -0.55 8.53 8.41 1vcwA1 ASN 200 HA -0.01 0.10 0.63 -0.75 4.76 4.72 1vcwA1 ASN 200 HB2 0.03 0.20 -0.01 -0.04 2.88 3.05 1vcwA1 ASN 200 HB3 0.01 -0.01 -0.12 -0.04 2.79 2.63 1vcwA1 ASN 200 HD21 0.02 0.14 -0.24 -0.04 7.03 6.91 1vcwA1 ASN 200 HD22 0.00 -0.00 -0.22 -0.04 7.74 7.48 1vcwA1 SER 201 H -0.06 -0.14 0.02 -0.55 8.46 7.73 1vcwA1 SER 201 HA 0.02 0.17 0.28 -0.75 4.49 4.20 1vcwA1 SER 201 HB2 -0.07 -0.05 0.18 -0.04 3.95 3.96 1vcwA1 SER 201 HB3 -0.04 0.06 0.10 -0.04 3.93 4.00 1vcwA1 GLY 202 H -0.03 0.70 0.31 -0.55 8.43 8.85 1vcwA1 GLY 202 HA2 -0.06 -0.11 0.44 -0.51 4.01 3.77 1vcwA1 GLY 202 HA3 -0.08 0.50 0.84 -0.51 4.01 4.76 1vcwA1 GLY 203 H -0.04 0.46 -0.54 -0.55 8.43 7.77 1vcwA1 GLY 203 HA2 -0.04 -0.00 0.31 -0.51 4.01 3.78 1vcwA1 GLY 203 HA3 -0.03 0.16 0.45 -0.51 4.01 4.09 1vcwA1 ALA 204 H -0.02 0.46 0.33 -0.55 8.40 8.62 1vcwA1 ALA 204 HA -0.02 0.27 1.11 -0.75 4.34 4.94 1vcwA1 ALA 204 HB3 -0.03 -0.00 0.01 -0.04 1.41 1.34 1vcwA1 LEU 205 H -0.02 0.66 0.28 -0.55 8.37 8.74 1vcwA1 LEU 205 HA -0.03 0.26 0.81 -0.75 4.35 4.64 1vcwA1 LEU 205 HB2 -0.01 -0.00 -0.20 -0.04 1.64 1.39 1vcwA1 LEU 205 HB3 -0.01 -0.13 0.00 -0.04 1.64 1.47 1vcwA1 LEU 205 HG -0.01 -0.02 -0.32 -0.04 1.64 1.25 1vcwA1 LEU 205 HD13 -0.01 -0.01 -0.33 -0.04 0.93 0.54 1vcwA1 LEU 205 HD23 -0.04 0.00 -0.39 -0.04 0.89 0.43 1vcwA1 VAL 206 H -0.05 0.72 0.27 -0.55 8.24 8.64 1vcwA1 VAL 206 HA -0.08 0.13 1.12 -0.75 4.13 4.56 1vcwA1 VAL 206 HB -0.07 0.01 -0.51 -0.04 2.12 1.51 1vcwA1 VAL 206 HG13 -0.05 -0.02 -0.34 -0.04 0.97 0.52 1vcwA1 VAL 206 HG23 -0.04 0.03 -0.16 -0.04 0.95 0.73 1vcwA1 ASN 207 H -0.08 0.48 0.14 -0.55 8.53 8.52 1vcwA1 ASN 207 HA -0.07 0.26 0.72 -0.75 4.76 4.91 1vcwA1 ASN 207 HB2 -0.04 -0.03 0.22 -0.04 2.88 3.00 1vcwA1 ASN 207 HB3 -0.06 0.07 0.09 -0.04 2.79 2.85 1vcwA1 ASN 207 HD21 -0.07 0.01 -0.05 -0.04 7.03 6.88 1vcwA1 ASN 207 HD22 -0.06 0.07 -0.02 -0.04 7.74 7.68 1vcwA1 SER 208 H -0.02 0.26 0.15 -0.55 8.46 8.31 1vcwA1 SER 208 HA 0.03 0.09 0.29 -0.75 4.49 4.14 1vcwA1 SER 208 HB2 0.21 0.01 0.12 -0.04 3.95 4.25 1vcwA1 SER 208 HB3 0.06 0.03 0.14 -0.04 3.93 4.12 1vcwA1 LEU 209 H -0.02 0.03 -0.41 -0.55 8.37 7.42 1vcwA1 LEU 209 HA 0.01 0.19 0.63 -0.75 4.35 4.42 1vcwA1 LEU 209 HB2 -0.03 -0.09 -0.04 -0.04 1.64 1.45 1vcwA1 LEU 209 HB3 -0.02 0.08 0.10 -0.04 1.64 1.76 1vcwA1 LEU 209 HG 0.00 -0.11 -0.07 -0.04 1.64 1.43 1vcwA1 LEU 209 HD13 -0.01 0.01 -0.02 -0.04 0.93 0.87 1vcwA1 LEU 209 HD23 0.01 0.03 -0.07 -0.04 0.89 0.82 1vcwA1 GLY 210 H -0.02 0.47 -0.43 -0.55 8.43 7.90 1vcwA1 GLY 210 HA2 -0.03 0.06 0.21 -0.51 4.01 3.73 1vcwA1 GLY 210 HA3 -0.03 0.19 0.50 -0.51 4.01 4.16 1vcwA1 GLU 211 H -0.07 -0.12 -0.46 -0.55 8.60 7.41 1vcwA1 GLU 211 HA -0.13 0.19 0.20 -0.75 4.29 3.80 1vcwA1 GLU 211 HB2 -0.14 -0.13 -0.03 -0.04 2.09 1.76 1vcwA1 GLU 211 HB3 -0.23 0.05 -0.13 -0.04 1.99 1.64 1vcwA1 GLU 211 HG2 -0.09 0.09 -0.21 -0.04 2.34 2.09 1vcwA1 GLU 211 HG3 -0.07 -0.06 -0.21 -0.04 2.34 1.96 1vcwA1 LEU 212 H -0.19 0.56 0.19 -0.55 8.37 8.38 1vcwA1 LEU 212 HA -0.11 0.02 0.44 -0.75 4.35 3.95 1vcwA1 LEU 212 HB2 -0.09 0.18 0.12 -0.04 1.64 1.80 1vcwA1 LEU 212 HB3 -0.20 -0.09 0.22 -0.04 1.64 1.53 1vcwA1 LEU 212 HG -0.01 -0.11 -0.35 -0.04 1.64 1.13 1vcwA1 LEU 212 HD13 -0.03 0.02 -0.04 -0.04 0.93 0.85 1vcwA1 LEU 212 HD23 0.03 -0.00 -0.09 -0.04 0.89 0.78 1vcwA1 MET 213 H -0.08 0.75 0.63 -0.55 8.47 9.22 1vcwA1 MET 213 HA -0.08 0.11 0.81 -0.75 4.52 4.60 1vcwA1 MET 213 HB2 -0.01 0.10 -0.05 -0.04 2.15 2.14 1vcwA1 MET 213 HB3 0.05 -0.06 -0.01 -0.04 2.03 1.97 1vcwA1 MET 213 HG2 -0.09 0.03 -0.01 -0.04 2.63 2.51 1vcwA1 MET 213 HG3 -0.04 -0.04 -0.12 -0.04 2.56 2.33 1vcwA1 MET 213 HE3 -0.06 -0.04 -0.05 -0.04 2.10 1.91 1vcwA1 GLY 214 H 0.02 0.38 0.25 -0.55 8.43 8.53 1vcwA1 GLY 214 HA2 0.12 0.05 0.30 -0.51 4.01 3.97 1vcwA1 GLY 214 HA3 0.06 0.07 0.18 -0.51 4.01 3.81 1vcwA1 ILE 215 H 0.00 0.51 0.15 -0.55 8.25 8.36 1vcwA1 ILE 215 HA -0.01 0.34 0.91 -0.75 4.18 4.67 1vcwA1 ILE 215 HB -0.04 -0.09 0.14 -0.04 1.89 1.86 1vcwA1 ILE 215 HG12 0.01 -0.09 -0.09 -0.04 1.49 1.28 1vcwA1 ILE 215 HG13 -0.01 -0.03 -0.01 -0.04 1.21 1.12 1vcwA1 ILE 215 HG23 -0.04 0.10 -0.10 -0.04 0.93 0.85 1vcwA1 ILE 215 HD13 -0.01 0.04 -0.08 -0.04 0.88 0.79 1vcwA1 ASN 216 H -0.02 0.44 -0.07 -0.55 8.53 8.34 1vcwA1 ASN 216 HA -0.00 0.03 0.40 -0.75 4.76 4.44 1vcwA1 ASN 216 HB2 -0.01 0.17 0.01 -0.04 2.88 3.01 1vcwA1 ASN 216 HB3 0.01 -0.07 -0.20 -0.04 2.79 2.49 1vcwA1 ASN 216 HD21 -0.01 0.00 -0.35 -0.04 7.03 6.63 1vcwA1 ASN 216 HD22 -0.01 0.08 -0.22 -0.04 7.74 7.54 1vcwA1 THR 217 H 0.02 0.61 0.43 -0.55 8.28 8.79 1vcwA1 THR 217 HA 0.04 0.17 1.19 -0.75 4.39 5.03 1vcwA1 THR 217 HB -0.06 -0.01 0.03 -0.04 4.32 4.23 1vcwA1 THR 217 HG23 0.01 -0.01 -0.16 -0.04 1.22 1.02 1vcwA1 LEU 218 H 0.13 0.33 0.31 -0.55 8.37 8.60 1vcwA1 LEU 218 HA 0.10 -0.00 0.27 -0.75 4.35 3.97 1vcwA1 LEU 218 HB2 0.06 0.05 -0.47 -0.04 1.64 1.24 1vcwA1 LEU 218 HB3 0.12 0.10 0.01 -0.04 1.64 1.84 1vcwA1 LEU 218 HG 0.04 0.04 0.16 -0.04 1.64 1.84 1vcwA1 LEU 218 HD13 0.09 -0.01 0.11 -0.04 0.93 1.08 1vcwA1 LEU 218 HD23 -0.21 0.02 0.08 -0.04 0.89 0.74 1vcwA1 SER 219 H 0.12 0.15 0.17 -0.55 8.46 8.35 1vcwA1 SER 219 HA 0.15 0.18 1.24 -0.75 4.49 5.30 1vcwA1 SER 219 HB2 0.10 0.24 0.13 -0.04 3.95 4.37 1vcwA1 SER 219 HB3 0.10 -0.07 -0.01 -0.04 3.93 3.91 1vcwA1 PHE 220 H 0.27 0.50 0.37 -0.55 8.34 8.93 1vcwA1 PHE 220 HA 0.19 0.06 0.87 -0.75 4.62 4.99 1vcwA1 PHE 220 HB2 0.34 0.03 0.14 -0.04 3.15 3.62 1vcwA1 PHE 220 HB3 0.08 0.12 0.34 -0.04 3.06 3.56 1vcwA1 PHE 220 HD2 0.18 0.04 -0.01 -0.04 7.28 7.45 1vcwA1 PHE 220 HE2 0.07 0.01 -0.05 -0.04 7.38 7.36 1vcwA1 PHE 220 HZ 0.06 -0.01 -0.03 -0.04 7.32 7.30 1vcwA1 ASP 221 H -0.26 0.22 0.18 -0.55 8.40 7.99 1vcwA1 ASP 221 HA -0.06 0.17 0.83 -0.75 4.63 4.82 1vcwA1 ASP 221 HB2 -0.09 0.06 0.02 -0.04 2.71 2.65 1vcwA1 ASP 221 HB3 -0.06 0.01 0.11 -0.04 2.70 2.72 1vcwA1 LYS 222 H -1.15 -0.06 0.10 -0.55 8.42 6.76 1vcwA1 LYS 222 HA -0.98 0.01 0.28 -0.75 4.32 2.86 1vcwA1 LYS 222 HB2 -0.17 0.04 -0.29 -0.04 1.87 1.41 1vcwA1 LYS 222 HB3 -0.13 0.21 0.36 -0.04 1.79 2.18 1vcwA1 LYS 222 HG2 0.00 -0.02 0.01 -0.04 1.46 1.41 1vcwA1 LYS 222 HG3 -0.01 -0.02 0.07 -0.04 1.46 1.45 1vcwA1 LYS 222 HD2 0.20 -0.01 -0.06 -0.04 1.69 1.78 1vcwA1 LYS 222 HD3 0.47 -0.02 -0.09 -0.04 1.68 2.00 1vcwA1 LYS 222 HE2 0.12 -0.01 -0.31 -0.04 2.99 2.74 1vcwA1 LYS 222 HE3 0.06 0.12 -0.19 -0.04 2.99 2.94 1vcwA1 SER 223 H -0.09 -0.27 0.25 -0.55 8.46 7.80 1vcwA1 SER 223 HA -0.08 0.19 0.78 -0.75 4.49 4.62 1vcwA1 SER 223 HB2 -0.03 0.01 0.08 -0.04 3.95 3.97 1vcwA1 SER 223 HB3 -0.04 0.03 -0.05 -0.04 3.93 3.83 1vcwA1 ASN 224 H -0.05 -0.31 0.19 -0.55 8.53 7.82 1vcwA1 ASN 224 HA -0.02 0.23 0.75 -0.75 4.76 4.96 1vcwA1 ASN 224 HB2 -0.01 0.00 0.17 -0.04 2.88 3.01 1vcwA1 ASN 224 HB3 -0.01 0.03 -0.08 -0.04 2.79 2.69 1vcwA1 ASN 224 HD21 0.02 0.09 0.01 -0.04 7.03 7.11 1vcwA1 ASN 224 HD22 -0.00 -0.24 0.08 -0.04 7.74 7.54 1vcwA1 ASP 225 H -0.00 0.07 0.09 -0.55 8.40 8.00 1vcwA1 ASP 225 HA -0.00 0.52 1.00 -0.75 4.63 5.39 1vcwA1 ASP 225 HB2 -0.01 0.09 -0.12 -0.04 2.71 2.64 1vcwA1 ASP 225 HB3 0.00 -0.03 0.14 -0.04 2.70 2.78 1vcwA1 GLY 226 H 0.01 0.19 0.10 -0.55 8.43 8.18 1vcwA1 GLY 226 HA2 0.01 0.01 0.40 -0.51 4.01 3.92 1vcwA1 GLY 226 HA3 0.02 0.15 0.70 -0.51 4.01 4.36 1vcwA1 GLU 227 H 0.02 0.20 -1.20 -0.55 8.60 7.07 1vcwA1 GLU 227 HA 0.02 0.04 0.23 -0.75 4.29 3.82 1vcwA1 GLU 227 HB2 0.04 0.07 0.09 -0.04 2.09 2.24 1vcwA1 GLU 227 HB3 0.02 0.05 0.23 -0.04 1.99 2.25 1vcwA1 GLU 227 HG2 0.03 0.02 -0.15 -0.04 2.34 2.19 1vcwA1 GLU 227 HG3 0.02 -0.23 -1.36 -0.04 2.34 0.73 1vcwA1 THR 228 H 0.03 0.16 0.14 -0.55 8.28 8.06 1vcwA1 THR 228 HA 0.02 0.26 0.63 -0.75 4.39 4.55 1vcwA1 THR 228 HB 0.03 0.07 -0.01 -0.04 4.32 4.37 1vcwA1 THR 228 HG23 0.02 -0.00 -0.08 -0.04 1.22 1.12 1vcwA1 PRO 229 HA 0.14 0.12 0.69 -0.51 4.44 4.88 1vcwA1 PRO 229 HB2 0.58 0.02 0.04 -0.04 2.28 2.87 1vcwA1 PRO 229 HB3 0.58 -0.02 -0.09 -0.04 2.02 2.45 1vcwA1 PRO 229 HG2 0.22 0.76 0.19 -0.04 2.03 3.16 1vcwA1 PRO 229 HG3 -0.09 -0.27 -0.60 -0.04 2.03 1.03 1vcwA1 PRO 229 HD2 0.03 0.09 0.17 -0.04 3.68 3.94 1vcwA1 PRO 229 HD3 0.01 0.23 -0.13 -0.04 3.65 3.71 1vcwA1 GLU 230 H 0.06 0.23 0.07 -0.55 8.60 8.41 1vcwA1 GLU 230 HA 0.05 0.04 0.47 -0.75 4.29 4.10 1vcwA1 GLU 230 HB2 0.03 0.00 0.05 -0.04 2.09 2.13 1vcwA1 GLU 230 HB3 0.02 0.01 0.08 -0.04 1.99 2.07 1vcwA1 GLU 230 HG2 0.01 0.06 -0.16 -0.04 2.34 2.20 1vcwA1 GLU 230 HG3 0.02 -0.02 0.02 -0.04 2.34 2.31 1vcwA1 GLY 231 H 0.02 0.10 0.15 -0.55 8.43 8.16 1vcwA1 GLY 231 HA2 -0.01 0.06 0.30 -0.51 4.01 3.85 1vcwA1 GLY 231 HA3 -0.02 0.04 0.38 -0.51 4.01 3.90 1vcwA1 ILE 232 H 0.01 0.22 -0.18 -0.55 8.25 7.75 1vcwA1 ILE 232 HA -0.19 0.17 0.85 -0.75 4.18 4.26 1vcwA1 ILE 232 HB 0.00 0.00 0.12 -0.04 1.89 1.97 1vcwA1 ILE 232 HG12 -0.12 0.06 -0.18 -0.04 1.49 1.20 1vcwA1 ILE 232 HG13 -0.03 0.13 -0.72 -0.04 1.21 0.55 1vcwA1 ILE 232 HG23 -0.44 -0.02 -0.07 -0.04 0.93 0.36 1vcwA1 ILE 232 HD13 -0.12 -0.03 -0.10 -0.04 0.88 0.58 1vcwA1 GLY 233 H -0.22 0.61 0.18 -0.55 8.43 8.45 1vcwA1 GLY 233 HA2 -0.10 0.13 1.14 -0.51 4.01 4.68 1vcwA1 GLY 233 HA3 -0.09 0.04 0.37 -0.51 4.01 3.81 1vcwA1 PHE 234 H 0.12 0.64 0.40 -0.55 8.34 8.94 1vcwA1 PHE 234 HA 0.08 0.44 1.25 -0.75 4.62 5.63 1vcwA1 PHE 234 HB2 0.14 -0.07 0.08 -0.04 3.15 3.26 1vcwA1 PHE 234 HB3 0.23 -0.01 -0.00 -0.04 3.06 3.24 1vcwA1 PHE 234 HD2 0.19 0.02 -0.24 -0.04 7.28 7.21 1vcwA1 PHE 234 HE2 0.15 -0.06 -0.11 -0.04 7.38 7.33 1vcwA1 PHE 234 HZ -0.14 -0.05 -0.07 -0.04 7.32 7.02 1vcwA1 ALA 235 H 0.17 0.72 0.35 -0.55 8.40 9.09 1vcwA1 ALA 235 HA -0.03 0.12 0.83 -0.75 4.34 4.50 1vcwA1 ALA 235 HB3 0.02 -0.02 -0.40 -0.04 1.41 0.97 1vcwA1 ILE 236 H -0.13 0.62 0.22 -0.55 8.25 8.41 1vcwA1 ILE 236 HA -0.14 0.13 0.71 -0.75 4.18 4.12 1vcwA1 ILE 236 HB -0.10 -0.07 0.18 -0.04 1.89 1.86 1vcwA1 ILE 236 HG12 -0.69 0.01 0.03 -0.04 1.49 0.80 1vcwA1 ILE 236 HG13 -0.42 -0.09 0.02 -0.04 1.21 0.69 1vcwA1 ILE 236 HG23 -0.04 0.03 -0.05 -0.04 0.93 0.83 1vcwA1 ILE 236 HD13 -0.16 0.06 0.02 -0.04 0.88 0.76 1vcwA1 PRO 237 HA 0.07 0.18 0.46 -0.51 4.44 4.65 1vcwA1 PRO 237 HB2 -0.06 -0.19 0.00 -0.04 2.28 1.99 1vcwA1 PRO 237 HB3 -0.02 0.07 0.05 -0.04 2.02 2.08 1vcwA1 PRO 237 HG2 0.05 0.30 -0.13 -0.04 2.03 2.22 1vcwA1 PRO 237 HG3 0.08 0.18 -0.08 -0.04 2.03 2.18 1vcwA1 PRO 237 HD2 0.06 0.08 0.21 -0.04 3.68 3.99 1vcwA1 PRO 237 HD3 0.14 0.09 0.35 -0.04 3.65 4.19 1vcwA1 PHE 238 H 0.30 0.69 0.28 -0.55 8.34 9.06 1vcwA1 PHE 238 HA -0.02 0.02 0.32 -0.75 4.62 4.19 1vcwA1 PHE 238 HB2 -0.02 -0.02 -0.10 -0.04 3.15 2.96 1vcwA1 PHE 238 HB3 -0.02 -0.02 -0.60 -0.04 3.06 2.37 1vcwA1 PHE 238 HD2 -0.02 0.05 0.02 -0.04 7.28 7.28 1vcwA1 PHE 238 HE2 -0.03 -0.04 -0.04 -0.04 7.38 7.23 1vcwA1 PHE 238 HZ -0.03 0.22 0.04 -0.04 7.32 7.50 1vcwA1 GLN 239 H -1.14 0.17 -0.07 -0.55 8.47 6.88 1vcwA1 GLN 239 HA -0.54 0.05 0.30 -0.75 4.36 3.42 1vcwA1 GLN 239 HB2 -0.45 -0.03 0.07 -0.04 2.15 1.70 1vcwA1 GLN 239 HB3 -0.31 0.05 0.01 -0.04 2.02 1.74 1vcwA1 GLN 239 HG2 -1.65 -0.00 0.10 -0.04 2.40 0.80 1vcwA1 GLN 239 HG3 -0.41 0.04 0.06 -0.04 2.39 2.04 1vcwA1 GLN 239 HE21 -0.01 -0.08 0.12 -0.04 6.97 6.95 1vcwA1 GLN 239 HE22 -0.06 0.21 0.12 -0.04 7.69 7.91 1vcwA1 LEU 240 H -0.14 0.18 -0.58 -0.55 8.37 7.28 1vcwA1 LEU 240 HA -0.07 0.12 0.52 -0.75 4.35 4.17 1vcwA1 LEU 240 HB2 -0.04 -0.06 0.07 -0.04 1.64 1.57 1vcwA1 LEU 240 HB3 -0.02 0.04 -0.03 -0.04 1.64 1.58 1vcwA1 LEU 240 HG -0.02 0.22 -0.23 -0.04 1.64 1.58 1vcwA1 LEU 240 HD13 0.05 0.00 -0.05 -0.04 0.93 0.90 1vcwA1 LEU 240 HD23 -0.02 -0.04 -0.09 -0.04 0.89 0.70 1vcwA1 ALA 241 H -0.03 0.58 0.00 -0.55 8.40 8.40 1vcwA1 ALA 241 HA -0.02 -0.02 0.37 -0.75 4.34 3.92 1vcwA1 ALA 241 HB3 0.01 0.02 0.06 -0.04 1.41 1.46 1vcwA1 THR 242 H -0.02 0.69 -0.28 -0.55 8.28 8.13 1vcwA1 THR 242 HA -0.01 -0.01 0.31 -0.75 4.39 3.92 1vcwA1 THR 242 HB -0.05 0.18 0.06 -0.04 4.32 4.47 1vcwA1 THR 242 HG23 -0.02 -0.01 -0.17 -0.04 1.22 0.98 1vcwA1 LYS 243 H -0.06 0.41 -0.07 -0.55 8.42 8.15 1vcwA1 LYS 243 HA -0.04 -0.02 0.34 -0.75 4.32 3.84 1vcwA1 LYS 243 HB2 -0.05 0.08 0.17 -0.04 1.87 2.04 1vcwA1 LYS 243 HB3 -0.04 -0.03 -0.02 -0.04 1.79 1.66 1vcwA1 LYS 243 HG2 -0.05 -0.06 0.06 -0.04 1.46 1.37 1vcwA1 LYS 243 HG3 -0.07 0.21 0.17 -0.04 1.46 1.73 1vcwA1 LYS 243 HD2 -0.05 0.11 0.00 -0.04 1.69 1.71 1vcwA1 LYS 243 HD3 -0.04 -0.05 -0.00 -0.04 1.68 1.55 1vcwA1 LYS 243 HE2 -0.05 -0.04 0.01 -0.04 2.99 2.86 1vcwA1 LYS 243 HE3 -0.08 0.01 -0.00 -0.04 2.99 2.88 1vcwA1 ILE 244 H -0.04 0.74 -0.15 -0.55 8.25 8.25 1vcwA1 ILE 244 HA -0.03 -0.04 0.30 -0.75 4.18 3.65 1vcwA1 ILE 244 HB -0.03 0.13 0.08 -0.04 1.89 2.04 1vcwA1 ILE 244 HG12 -0.03 -0.05 -0.04 -0.04 1.49 1.33 1vcwA1 ILE 244 HG13 -0.03 0.10 -0.01 -0.04 1.21 1.23 1vcwA1 ILE 244 HG23 -0.02 -0.04 -0.24 -0.04 0.93 0.58 1vcwA1 ILE 244 HD13 -0.01 -0.02 -0.13 -0.04 0.88 0.68 1vcwA1 MET 245 H -0.04 0.72 -0.18 -0.55 8.47 8.42 1vcwA1 MET 245 HA -0.05 -0.04 0.24 -0.75 4.52 3.91 1vcwA1 MET 245 HB2 -0.04 0.00 0.03 -0.04 2.15 2.11 1vcwA1 MET 245 HB3 -0.06 0.09 0.13 -0.04 2.03 2.14 1vcwA1 MET 245 HG2 -0.17 -0.01 -0.33 -0.04 2.63 2.08 1vcwA1 MET 245 HG3 -0.07 -0.03 -0.10 -0.04 2.56 2.32 1vcwA1 MET 245 HE3 -0.05 0.00 -0.07 -0.04 2.10 1.94 1vcwA1 ASP 246 H -0.07 0.59 -0.06 -0.55 8.40 8.32 1vcwA1 ASP 246 HA -0.13 -0.03 0.31 -0.75 4.63 4.02 1vcwA1 ASP 246 HB2 -0.05 0.18 0.12 -0.04 2.71 2.92 1vcwA1 ASP 246 HB3 -0.06 -0.05 -0.01 -0.04 2.70 2.54 1vcwA1 LYS 247 H -0.05 0.51 -0.28 -0.55 8.42 8.04 1vcwA1 LYS 247 HA -0.04 0.02 0.49 -0.75 4.32 4.05 1vcwA1 LYS 247 HB2 -0.03 0.09 0.11 -0.04 1.87 1.99 1vcwA1 LYS 247 HB3 -0.03 -0.07 0.00 -0.04 1.79 1.65 1vcwA1 LYS 247 HG2 -0.03 -0.03 -0.00 -0.04 1.46 1.35 1vcwA1 LYS 247 HG3 -0.04 0.23 0.01 -0.04 1.46 1.62 1vcwA1 LYS 247 HD2 -0.03 -0.04 -0.11 -0.04 1.69 1.46 1vcwA1 LYS 247 HD3 -0.03 -0.01 -0.03 -0.04 1.68 1.57 1vcwA1 LYS 247 HE2 -0.03 -0.03 -0.09 -0.04 2.99 2.79 1vcwA1 LYS 247 HE3 -0.03 -0.00 -0.08 -0.04 2.99 2.83 1vcwA1 LEU 248 H -0.04 0.80 -0.02 -0.55 8.37 8.57 1vcwA1 LEU 248 HA -0.02 -0.11 0.06 -0.75 4.35 3.52 1vcwA1 LEU 248 HB2 -0.04 0.16 0.02 -0.04 1.64 1.74 1vcwA1 LEU 248 HB3 -0.02 0.00 -0.20 -0.04 1.64 1.38 1vcwA1 LEU 248 HG -0.02 0.00 -0.21 -0.04 1.64 1.37 1vcwA1 LEU 248 HD13 -0.01 0.02 -0.38 -0.04 0.93 0.52 1vcwA1 LEU 248 HD23 -0.01 0.00 -0.27 -0.04 0.89 0.57 1vcwA1 ILE 249 H -0.08 0.25 -0.96 -0.55 8.25 6.91 1vcwA1 ILE 249 HA -0.05 0.11 0.62 -0.75 4.18 4.11 1vcwA1 ILE 249 HB -0.16 0.14 0.15 -0.04 1.89 1.97 1vcwA1 ILE 249 HG12 -0.42 -0.03 -0.08 -0.04 1.49 0.92 1vcwA1 ILE 249 HG13 -0.26 0.16 -0.15 -0.04 1.21 0.91 1vcwA1 ILE 249 HG23 -0.12 -0.03 -0.18 -0.04 0.93 0.56 1vcwA1 ILE 249 HD13 -0.84 -0.05 -0.12 -0.04 0.88 -0.17 1vcwA1 ARG 250 H -0.06 0.55 0.21 -0.55 8.46 8.61 1vcwA1 ARG 250 HA -0.02 0.01 0.48 -0.75 4.34 4.06 1vcwA1 ARG 250 HB2 -0.03 -0.07 0.16 -0.04 1.90 1.92 1vcwA1 ARG 250 HB3 -0.03 0.09 0.21 -0.04 1.80 2.03 1vcwA1 ARG 250 HG2 -0.01 0.01 -0.07 -0.04 1.67 1.56 1vcwA1 ARG 250 HG3 -0.01 -0.02 0.19 -0.04 1.67 1.79 1vcwA1 ARG 250 HD2 -0.01 -0.03 0.03 -0.04 3.22 3.17 1vcwA1 ARG 250 HD3 -0.01 -0.04 0.05 -0.04 3.22 3.17 1vcwA1 ASP 251 H -0.02 0.22 -0.47 -0.55 8.40 7.59 1vcwA1 ASP 251 HA -0.00 0.16 0.87 -0.75 4.63 4.90 1vcwA1 ASP 251 HB2 -0.01 0.14 0.01 -0.04 2.71 2.80 1vcwA1 ASP 251 HB3 -0.00 -0.06 0.14 -0.04 2.70 2.73 1vcwA1 GLY 252 H -0.00 0.31 -0.10 -0.55 8.43 8.09 1vcwA1 GLY 252 HA2 0.01 0.37 0.54 -0.51 4.01 4.42 1vcwA1 GLY 252 HA3 0.01 -0.00 0.49 -0.51 4.01 4.00 1vcwA1 ARG 253 H -0.00 0.23 -0.75 -0.55 8.46 7.38 1vcwA1 ARG 253 HA -0.00 0.06 0.48 -0.75 4.34 4.12 1vcwA1 ARG 253 HB2 0.01 -0.07 0.05 -0.04 1.90 1.84 1vcwA1 ARG 253 HB3 0.01 0.11 -0.14 -0.04 1.80 1.74 1vcwA1 ARG 253 HG2 0.00 0.14 -0.15 -0.04 1.67 1.62 1vcwA1 ARG 253 HG3 0.01 -0.03 -0.48 -0.04 1.67 1.12 1vcwA1 ARG 253 HD2 0.01 -0.04 -0.10 -0.04 3.22 3.05 1vcwA1 ARG 253 HD3 0.01 -0.00 -0.09 -0.04 3.22 3.09 1vcwA1 VAL 254 H -0.01 0.15 0.09 -0.55 8.24 7.92 1vcwA1 VAL 254 HA -0.02 0.10 0.55 -0.75 4.13 4.01 1vcwA1 VAL 254 HB -0.02 0.02 -0.01 -0.04 2.12 2.07 1vcwA1 VAL 254 HG13 -0.02 -0.01 0.11 -0.04 0.97 1.01 1vcwA1 VAL 254 HG23 -0.04 0.01 -0.21 -0.04 0.95 0.67 1vcwA1 ILE 255 H -0.01 0.20 0.11 -0.55 8.25 8.00 1vcwA1 ILE 255 HA 0.01 0.07 0.70 -0.75 4.18 4.21 1vcwA1 ILE 255 HB 0.00 -0.01 0.15 -0.04 1.89 1.99 1vcwA1 ILE 255 HG12 0.01 -0.01 -0.08 -0.04 1.49 1.37 1vcwA1 ILE 255 HG13 0.00 0.09 -0.12 -0.04 1.21 1.14 1vcwA1 ILE 255 HG23 0.02 0.00 -0.14 -0.04 0.93 0.77 1vcwA1 ILE 255 HD13 0.01 0.00 0.01 -0.04 0.88 0.85 1vcwA1 ARG 256 H 0.01 0.13 0.17 -0.55 8.46 8.23 1vcwA1 ARG 256 HA -0.03 0.39 0.91 -0.75 4.34 4.86 1vcwA1 ARG 256 HB2 -0.15 -0.10 0.06 -0.04 1.90 1.67 1vcwA1 ARG 256 HB3 -0.20 0.01 -0.02 -0.04 1.80 1.54 1vcwA1 ARG 256 HG2 -0.11 0.06 -0.23 -0.04 1.67 1.36 1vcwA1 ARG 256 HG3 -0.11 0.03 -0.13 -0.04 1.67 1.41 1vcwA1 ARG 256 HD2 -0.53 -0.07 0.01 -0.04 3.22 2.59 1vcwA1 ARG 256 HD3 -0.31 0.03 -0.02 -0.04 3.22 2.88 1vcwA1 GLY 257 H 0.01 0.20 0.39 -0.55 8.43 8.49 1vcwA1 GLY 257 HA2 0.09 0.20 0.68 -0.51 4.01 4.46 1vcwA1 GLY 257 HA3 0.05 0.41 0.38 -0.51 4.01 4.33 1vcwA1 TYR 258 H 0.24 0.42 0.09 -0.55 8.29 8.49 1vcwA1 TYR 258 HA 0.20 0.13 0.62 -0.75 4.56 4.75 1vcwA1 TYR 258 HB2 0.21 -0.04 -0.17 -0.04 3.06 3.02 1vcwA1 TYR 258 HB3 0.06 -0.05 -0.33 -0.04 2.98 2.62 1vcwA1 TYR 258 HD2 0.09 0.05 -0.12 -0.04 7.15 7.12 1vcwA1 TYR 258 HE2 -0.06 -0.02 0.00 -0.04 6.85 6.73 1vcwA1 ILE 259 H -0.22 0.63 0.12 -0.55 8.25 8.23 1vcwA1 ILE 259 HA -0.30 0.11 0.47 -0.75 4.18 3.70 1vcwA1 ILE 259 HB -0.08 0.06 -0.10 -0.04 1.89 1.73 1vcwA1 ILE 259 HG12 -0.15 -0.02 -0.33 -0.04 1.49 0.95 1vcwA1 ILE 259 HG13 -0.10 0.07 -0.13 -0.04 1.21 1.00 1vcwA1 ILE 259 HG23 -0.04 -0.01 -0.13 -0.04 0.93 0.71 1vcwA1 ILE 259 HD13 -0.05 -0.00 -0.17 -0.04 0.88 0.62 1vcwA1 GLY 260 H -0.56 0.14 -0.04 -0.55 8.43 7.42 1vcwA1 GLY 260 HA2 -0.18 0.21 0.87 -0.51 4.01 4.39 1vcwA1 GLY 260 HA3 -0.36 -0.05 0.26 -0.51 4.01 3.35 1vcwA1 ILE 261 H -0.02 0.46 0.14 -0.55 8.25 8.28 1vcwA1 ILE 261 HA -0.02 0.06 0.47 -0.75 4.18 3.93 1vcwA1 ILE 261 HB -0.04 -0.02 -0.21 -0.04 1.89 1.58 1vcwA1 ILE 261 HG12 -0.05 0.13 -0.00 -0.04 1.49 1.52 1vcwA1 ILE 261 HG13 -0.10 -0.17 -0.78 -0.04 1.21 0.12 1vcwA1 ILE 261 HG23 -0.02 0.06 -0.09 -0.04 0.93 0.84 1vcwA1 ILE 261 HD13 -0.04 0.00 -0.14 -0.04 0.88 0.66 1vcwA1 GLY 262 H -0.00 0.11 -0.18 -0.55 8.43 7.81 1vcwA1 GLY 262 HA2 0.02 0.13 0.77 -0.51 4.01 4.41 1vcwA1 GLY 262 HA3 0.01 0.07 0.39 -0.51 4.01 3.97 1vcwA1 GLY 263 H 0.00 0.25 0.22 -0.55 8.43 8.36 1vcwA1 GLY 263 HA2 -0.00 -0.33 0.28 -0.51 4.01 3.45 1vcwA1 GLY 263 HA3 -0.00 0.71 0.97 -0.51 4.01 5.18 1vcwA1 ARG 264 H -0.00 0.43 0.16 -0.55 8.46 8.50 1vcwA1 ARG 264 HA -0.00 0.15 0.48 -0.75 4.34 4.21 1vcwA1 GLY 281 HA2 -0.00 -0.04 0.13 -0.51 4.01 3.59 1vcwA1 GLY 281 HA3 -0.00 -0.02 0.20 -0.51 4.01 3.68 1vcwA1 ILE 282 H -0.00 0.32 -0.02 -0.55 8.25 8.00 1vcwA1 ILE 282 HA -0.00 0.14 0.62 -0.75 4.18 4.18 1vcwA1 ILE 282 HB -0.00 0.10 -0.36 -0.04 1.89 1.58 1vcwA1 ILE 282 HG12 -0.00 0.10 -0.39 -0.04 1.49 1.16 1vcwA1 ILE 282 HG13 -0.00 -0.12 -0.14 -0.04 1.21 0.90 1vcwA1 ILE 282 HG23 -0.01 -0.03 0.00 -0.04 0.93 0.85 1vcwA1 ILE 282 HD13 -0.00 0.01 -0.20 -0.04 0.88 0.65 1vcwA1 VAL 283 H -0.00 0.49 0.37 -0.55 8.24 8.54 1vcwA1 VAL 283 HA -0.00 0.08 0.46 -0.75 4.13 3.92 1vcwA1 VAL 283 HB -0.00 -0.26 0.24 -0.04 2.12 2.05 1vcwA1 VAL 283 HG13 -0.00 -0.04 -0.11 -0.04 0.97 0.78 1vcwA1 VAL 283 HG23 -0.00 0.05 0.05 -0.04 0.95 1.00 1vcwA1 VAL 284 H -0.01 0.50 0.28 -0.55 8.24 8.46 1vcwA1 VAL 284 HA -0.01 0.29 0.78 -0.75 4.13 4.44 1vcwA1 VAL 284 HB -0.01 -0.22 0.25 -0.04 2.12 2.10 1vcwA1 VAL 284 HG13 -0.01 -0.01 -0.05 -0.04 0.97 0.86 1vcwA1 VAL 284 HG23 -0.01 0.04 -0.13 -0.04 0.95 0.80 1vcwA1 ASN 285 H -0.00 0.14 -0.31 -0.55 8.53 7.81 1vcwA1 ASN 285 HA -0.00 0.07 0.55 -0.75 4.76 4.62 1vcwA1 ASN 285 HB2 -0.00 0.03 -0.01 -0.04 2.88 2.86 1vcwA1 ASN 285 HB3 -0.00 -0.09 0.07 -0.04 2.79 2.73 1vcwA1 ASN 285 HD21 0.00 0.01 -0.14 -0.04 7.03 6.86 1vcwA1 ASN 285 HD22 0.00 -0.12 0.14 -0.04 7.74 7.72 1vcwA1 GLU 286 H -0.00 0.25 0.18 -0.55 8.60 8.47 1vcwA1 GLU 286 HA -0.00 0.08 0.37 -0.75 4.29 3.98 1vcwA1 GLU 286 HB2 0.00 -0.02 -0.02 -0.04 2.09 2.01 1vcwA1 GLU 286 HB3 0.00 0.08 0.52 -0.04 1.99 2.55 1vcwA1 GLU 286 HG2 0.00 0.02 0.01 -0.04 2.34 2.33 1vcwA1 GLU 286 HG3 0.00 0.01 0.03 -0.04 2.34 2.34 1vcwA1 VAL 287 H -0.01 0.23 -0.05 -0.55 8.24 7.86 1vcwA1 VAL 287 HA -0.01 0.19 1.05 -0.75 4.13 4.61 1vcwA1 SER 288 H 0.00 0.12 -0.33 -0.55 8.46 7.70 1vcwA1 SER 288 HA -0.00 0.23 0.72 -0.75 4.49 4.68 1vcwA1 PRO 289 HA 0.03 0.02 0.51 -0.51 4.44 4.49 1vcwA1 PRO 289 HB2 0.06 -0.05 -0.14 -0.04 2.28 2.11 1vcwA1 PRO 289 HB3 0.11 0.03 0.05 -0.04 2.02 2.16 1vcwA1 PRO 289 HG2 -0.01 0.06 -0.93 -0.04 2.03 1.10 1vcwA1 PRO 289 HG3 0.04 0.04 -0.18 -0.04 2.03 1.89 1vcwA1 PRO 289 HD2 -0.01 0.32 -0.53 -0.04 3.68 3.42 1vcwA1 PRO 289 HD3 0.00 -0.11 -0.17 -0.04 3.65 3.33 1vcwA1 ASP 290 H 0.03 -0.02 0.17 -0.55 8.40 8.04 1vcwA1 ASP 290 HA 0.00 0.24 0.87 -0.75 4.63 4.99 1vcwA1 ASP 290 HB2 0.00 0.03 0.09 -0.04 2.71 2.79 1vcwA1 ASP 290 HB3 0.01 0.04 0.03 -0.04 2.70 2.74 1vcwA1 GLY 291 H 0.07 -0.10 0.04 -0.55 8.43 7.90 1vcwA1 GLY 291 HA2 0.06 0.06 0.24 -0.51 4.01 3.86 1vcwA1 GLY 291 HA3 0.14 0.01 0.32 -0.51 4.01 3.98 1vcwA1 PRO 292 HA -0.03 0.17 0.46 -0.51 4.44 4.53 1vcwA1 PRO 292 HB2 -0.14 -0.03 -0.08 -0.04 2.28 1.98 1vcwA1 PRO 292 HB3 -0.05 0.29 0.10 -0.04 2.02 2.32 1vcwA1 PRO 292 HG2 -0.44 -0.20 -0.20 -0.04 2.03 1.16 1vcwA1 PRO 292 HG3 -0.03 0.06 -0.04 -0.04 2.03 1.98 1vcwA1 PRO 292 HD2 0.14 0.00 0.07 -0.04 3.68 3.85 1vcwA1 PRO 292 HD3 0.05 0.19 -0.07 -0.04 3.65 3.77 1vcwA1 ALA 293 H -0.13 -0.04 -0.30 -0.55 8.40 7.38 1vcwA1 ALA 293 HA -0.07 -0.01 0.20 -0.75 4.34 3.71 1vcwA1 ALA 293 HB3 -0.06 0.05 -0.04 -0.04 1.41 1.32 1vcwA1 ALA 294 H -0.03 0.09 -0.28 -0.55 8.40 7.63 1vcwA1 ALA 294 HA -0.02 0.08 0.30 -0.75 4.34 3.95 1vcwA1 ALA 294 HB3 -0.01 0.11 0.17 -0.04 1.41 1.64 1vcwA1 ASN 295 H -0.01 0.39 -0.15 -0.55 8.53 8.22 1vcwA1 ASN 295 HA -0.01 -0.07 0.28 -0.75 4.76 4.22 1vcwA1 ASN 295 HB2 -0.01 0.10 0.10 -0.04 2.88 3.02 1vcwA1 ASN 295 HB3 -0.00 -0.10 0.23 -0.04 2.79 2.88 1vcwA1 ASN 295 HD21 0.00 -0.09 0.01 -0.04 7.03 6.91 1vcwA1 ASN 295 HD22 -0.00 -0.03 0.04 -0.04 7.74 7.70 1vcwA1 ALA 296 H -0.01 0.46 -0.19 -0.55 8.40 8.11 1vcwA1 ALA 296 HA -0.01 -0.11 0.27 -0.75 4.34 3.74 1vcwA1 ALA 296 HB3 -0.01 0.13 0.29 -0.04 1.41 1.77 1vcwA1 GLY 297 H -0.01 0.29 0.21 -0.55 8.43 8.38 1vcwA1 GLY 297 HA2 -0.01 -0.06 0.37 -0.51 4.01 3.80 1vcwA1 GLY 297 HA3 -0.01 0.15 0.86 -0.51 4.01 4.50 1vcwA1 ILE 298 H -0.02 0.15 0.06 -0.55 8.25 7.89 1vcwA1 ILE 298 HA -0.01 -0.10 0.38 -0.75 4.18 3.69 1vcwA1 GLN 299 H -0.01 0.05 0.13 -0.55 8.47 8.09 1vcwA1 GLN 299 HA -0.01 0.20 0.70 -0.75 4.36 4.50 1vcwA1 GLN 299 HB2 -0.01 0.00 0.01 -0.04 2.15 2.11 1vcwA1 GLN 299 HB3 -0.01 -0.09 -0.00 -0.04 2.02 1.88 1vcwA1 GLN 299 HG2 -0.01 0.05 -0.11 -0.04 2.40 2.29 1vcwA1 GLN 299 HG3 -0.01 0.01 -0.01 -0.04 2.39 2.34 1vcwA1 GLN 299 HE21 -0.01 -0.01 0.02 -0.04 6.97 6.93 1vcwA1 GLN 299 HE22 -0.01 0.00 -0.02 -0.04 7.69 7.62 1vcwA1 VAL 300 H -0.01 0.18 0.12 -0.55 8.24 7.98 1vcwA1 VAL 300 HA -0.01 0.18 0.48 -0.75 4.13 4.03 1vcwA1 VAL 300 HB -0.01 0.10 0.08 -0.04 2.12 2.25 1vcwA1 VAL 300 HG13 -0.00 0.00 -0.01 -0.04 0.97 0.92 1vcwA1 VAL 300 HG23 -0.00 -0.02 0.05 -0.04 0.95 0.94 1vcwA1 ASN 301 H -0.01 0.07 -0.81 -0.55 8.53 7.23 1vcwA1 ASN 301 HA -0.01 0.22 0.45 -0.75 4.76 4.67 1vcwA1 ASN 301 HB2 -0.00 0.25 0.22 -0.04 2.88 3.31 1vcwA1 ASN 301 HB3 -0.00 -0.06 -0.03 -0.04 2.79 2.66 1vcwA1 ASN 301 HD21 -0.00 -0.02 -0.05 -0.04 7.03 6.92 1vcwA1 ASN 301 HD22 -0.00 -0.01 0.01 -0.04 7.74 7.70 1vcwA1 ASP 302 H -0.01 0.32 0.20 -0.55 8.40 8.36 1vcwA1 ASP 302 HA -0.01 0.12 0.48 -0.75 4.63 4.48 1vcwA1 ASP 302 HB2 -0.01 0.03 0.17 -0.04 2.71 2.86 1vcwA1 ASP 302 HB3 -0.01 0.09 0.10 -0.04 2.70 2.84 1vcwA1 LEU 303 H -0.01 0.27 0.11 -0.55 8.37 8.20 1vcwA1 LEU 303 HA -0.01 0.24 0.93 -0.75 4.35 4.76 1vcwA1 LEU 303 HB2 -0.00 -0.05 -0.19 -0.04 1.64 1.36 1vcwA1 LEU 303 HB3 -0.00 -0.04 0.06 -0.04 1.64 1.62 1vcwA1 LEU 303 HG -0.00 0.04 -0.26 -0.04 1.64 1.38 1vcwA1 LEU 303 HD13 -0.00 0.05 -0.11 -0.04 0.93 0.82 1vcwA1 LEU 303 HD23 -0.00 0.00 -0.33 -0.04 0.89 0.51 1vcwA1 ILE 304 H -0.01 0.39 0.11 -0.55 8.25 8.19 1vcwA1 ILE 304 HA -0.01 -0.27 0.46 -0.75 4.18 3.61 1vcwA1 ILE 304 HB -0.01 0.07 -0.08 -0.04 1.89 1.84 1vcwA1 ILE 304 HG12 -0.01 0.04 -0.07 -0.04 1.49 1.41 1vcwA1 ILE 304 HG13 -0.02 0.04 -0.11 -0.04 1.21 1.08 1vcwA1 ILE 304 HG23 -0.01 -0.02 -0.24 -0.04 0.93 0.62 1vcwA1 ILE 304 HD13 -0.01 0.02 -0.20 -0.04 0.88 0.64 1vcwA1 ILE 305 H -0.01 -0.08 0.15 -0.55 8.25 7.76 1vcwA1 ILE 305 HA -0.01 0.27 0.94 -0.75 4.18 4.64 1vcwA1 ILE 305 HB -0.01 -0.12 0.17 -0.04 1.89 1.90 1vcwA1 ILE 305 HG12 -0.01 -0.12 -0.02 -0.04 1.49 1.31 1vcwA1 ILE 305 HG13 -0.00 0.06 0.02 -0.04 1.21 1.25 1vcwA1 ILE 305 HG23 -0.00 0.03 -0.13 -0.04 0.93 0.78 1vcwA1 ILE 305 HD13 -0.00 0.06 -0.12 -0.04 0.88 0.78 1vcwA1 SER 306 H -0.01 -0.04 0.11 -0.55 8.46 7.97 1vcwA1 SER 306 HA -0.01 0.25 0.67 -0.75 4.49 4.66 1vcwA1 SER 306 HB2 -0.01 0.08 -0.27 -0.04 3.95 3.71 1vcwA1 SER 306 HB3 -0.01 -0.13 -0.33 -0.04 3.93 3.43 1vcwA1 VAL 307 H -0.01 0.26 -0.07 -0.55 8.24 7.87 1vcwA1 VAL 307 HA -0.01 0.02 0.51 -0.75 4.13 3.90 1vcwA1 VAL 307 HB -0.01 0.02 -0.13 -0.04 2.12 1.96 1vcwA1 VAL 307 HG13 -0.01 0.01 -0.05 -0.04 0.97 0.88 1vcwA1 VAL 307 HG23 -0.01 0.03 0.04 -0.04 0.95 0.97 1vcwA1 ASP 308 H -0.01 0.10 -0.00 -0.55 8.40 7.94 1vcwA1 ASP 308 HA -0.01 0.06 0.22 -0.75 4.63 4.15 1vcwA1 ASP 308 HB2 -0.01 -0.01 -0.11 -0.04 2.71 2.54 1vcwA1 ASP 308 HB3 -0.01 -0.06 0.15 -0.04 2.70 2.75 1vcwA1 ASN 309 H -0.00 0.10 0.10 -0.55 8.53 8.18 1vcwA1 ASN 309 HA -0.00 0.23 0.87 -0.75 4.76 5.11 1vcwA1 ASN 309 HB2 -0.00 -0.02 0.12 -0.04 2.88 2.94 1vcwA1 ASN 309 HB3 -0.00 -0.02 0.20 -0.04 2.79 2.92 1vcwA1 ASN 309 HD21 -0.00 0.01 -0.02 -0.04 7.03 6.98 1vcwA1 ASN 309 HD22 -0.00 -0.01 0.01 -0.04 7.74 7.70 1vcwA1 LYS 310 H -0.01 0.51 -0.26 -0.55 8.42 8.12 1vcwA1 LYS 310 HA -0.00 0.12 0.69 -0.75 4.32 4.36 1vcwA1 LYS 310 HB2 -0.00 -0.08 -0.17 -0.04 1.87 1.57 1vcwA1 LYS 310 HB3 -0.00 0.06 -0.05 -0.04 1.79 1.75 1vcwA1 LYS 310 HG2 -0.00 -0.05 0.01 -0.04 1.46 1.37 1vcwA1 LYS 310 HG3 -0.00 -0.02 0.11 -0.04 1.46 1.50 1vcwA1 LYS 310 HD2 -0.00 -0.08 0.06 -0.04 1.69 1.63 1vcwA1 LYS 310 HD3 -0.00 0.15 0.29 -0.04 1.68 2.07 1vcwA1 LYS 310 HE2 -0.00 -0.15 -0.36 -0.04 2.99 2.43 1vcwA1 LYS 310 HE3 -0.00 -0.06 -0.04 -0.04 2.99 2.85 1vcwA1 PRO 311 HA -0.00 0.13 0.42 -0.51 4.44 4.48 1vcwA1 PRO 311 HB2 -0.00 -0.04 0.06 -0.04 2.28 2.25 1vcwA1 PRO 311 HB3 -0.00 0.02 0.10 -0.04 2.02 2.10 1vcwA1 PRO 311 HG2 -0.00 0.03 0.09 -0.04 2.03 2.10 1vcwA1 PRO 311 HG3 -0.00 0.06 0.10 -0.04 2.03 2.14 1vcwA1 PRO 311 HD2 -0.00 0.10 0.19 -0.04 3.68 3.92 1vcwA1 PRO 311 HD3 -0.00 0.16 0.21 -0.04 3.65 3.97 1vcwA1 ALA 312 H -0.00 0.36 0.15 -0.55 8.40 8.36 1vcwA1 ALA 312 HA -0.01 0.14 0.74 -0.75 4.34 4.46 1vcwA1 ALA 312 HB3 -0.01 -0.03 -0.29 -0.04 1.41 1.04 1vcwA1 ILE 313 H -0.00 0.14 -0.35 -0.55 8.25 7.48 1vcwA1 ILE 313 HA -0.00 0.12 0.32 -0.75 4.18 3.85 1vcwA1 ILE 313 HB -0.00 -0.09 0.03 -0.04 1.89 1.79 1vcwA1 ILE 313 HG12 -0.00 0.04 0.00 -0.04 1.49 1.49 1vcwA1 ILE 313 HG13 -0.00 -0.05 -0.05 -0.04 1.21 1.07 1vcwA1 ILE 313 HG23 -0.00 0.00 -0.12 -0.04 0.93 0.77 1vcwA1 ILE 313 HD13 -0.00 0.01 -0.01 -0.04 0.88 0.83 1vcwA1 SER 314 H -0.00 0.08 -0.12 -0.55 8.46 7.86 1vcwA1 SER 314 HA -0.00 0.31 0.88 -0.75 4.49 4.92 1vcwA1 SER 314 HB2 -0.00 -0.14 0.09 -0.04 3.95 3.85 1vcwA1 SER 314 HB3 -0.00 0.12 -0.06 -0.04 3.93 3.95 1vcwA1 ALA 315 H -0.00 0.13 0.12 -0.55 8.40 8.10 1vcwA1 ALA 315 HA -0.00 0.22 0.46 -0.75 4.34 4.27 1vcwA1 ALA 315 HB3 -0.00 0.03 -0.01 -0.04 1.41 1.39 1vcwA1 LEU 316 H -0.00 0.06 0.01 -0.55 8.37 7.90 1vcwA1 LEU 316 HA -0.00 0.16 0.40 -0.75 4.35 4.16 1vcwA1 LEU 316 HB2 -0.01 -0.11 0.14 -0.04 1.64 1.62 1vcwA1 LEU 316 HB3 -0.01 0.06 -0.01 -0.04 1.64 1.64 1vcwA1 LEU 316 HG -0.01 -0.04 0.07 -0.04 1.64 1.62 1vcwA1 LEU 316 HD13 -0.01 0.02 0.01 -0.04 0.93 0.90 1vcwA1 LEU 316 HD23 -0.01 0.03 -0.02 -0.04 0.89 0.85 1vcwA1 GLU 317 H -0.01 0.07 -0.14 -0.55 8.60 7.98 1vcwA1 GLU 317 HA -0.01 0.04 0.23 -0.75 4.29 3.80 1vcwA1 GLU 317 HB2 -0.01 -0.03 0.05 -0.04 2.09 2.06 1vcwA1 GLU 317 HB3 -0.00 -0.01 -0.09 -0.04 1.99 1.84 1vcwA1 GLU 317 HG2 -0.01 0.08 -0.04 -0.04 2.34 2.34 1vcwA1 GLU 317 HG3 -0.01 -0.00 0.03 -0.04 2.34 2.32 1vcwA1 THR 318 H -0.00 0.09 -1.18 -0.55 8.28 6.63 1vcwA1 THR 318 HA -0.01 0.13 0.58 -0.75 4.39 4.34 1vcwA1 THR 318 HB -0.00 0.15 0.13 -0.04 4.32 4.56 1vcwA1 THR 318 HG23 -0.01 -0.02 -0.19 -0.04 1.22 0.96 1vcwA1 MET 319 H 0.00 0.54 0.15 -0.55 8.47 8.62 1vcwA1 MET 319 HA 0.01 0.05 0.44 -0.75 4.52 4.26 1vcwA1 MET 319 HB2 0.01 0.01 0.15 -0.04 2.15 2.27 1vcwA1 MET 319 HB3 0.04 0.01 0.07 -0.04 2.03 2.10 1vcwA1 MET 319 HG2 0.01 0.32 0.17 -0.04 2.63 3.09 1vcwA1 MET 319 HG3 0.03 -0.03 0.02 -0.04 2.56 2.54 1vcwA1 MET 319 HE3 0.08 0.00 0.07 -0.04 2.10 2.21 1vcwA1 ASP 320 H -0.01 0.47 -0.27 -0.55 8.40 8.04 1vcwA1 ASP 320 HA -0.02 -0.07 0.31 -0.75 4.63 4.09 1vcwA1 ASP 320 HB2 -0.01 0.13 -0.09 -0.04 2.71 2.70 1vcwA1 ASP 320 HB3 -0.02 -0.02 0.04 -0.04 2.70 2.66 1vcwA1 GLN 321 H -0.01 0.51 -0.80 -0.55 8.47 7.62 1vcwA1 GLN 321 HA -0.01 0.12 0.74 -0.75 4.36 4.45 1vcwA1 GLN 321 HB2 -0.01 0.18 0.14 -0.04 2.15 2.42 1vcwA1 GLN 321 HB3 -0.01 -0.03 -0.08 -0.04 2.02 1.86 1vcwA1 GLN 321 HG2 -0.01 -0.05 -0.04 -0.04 2.40 2.27 1vcwA1 GLN 321 HG3 -0.01 0.17 0.00 -0.04 2.39 2.51 1vcwA1 GLN 321 HE21 -0.01 -0.00 -0.05 -0.04 6.97 6.88 1vcwA1 GLN 321 HE22 -0.01 -0.03 -0.04 -0.04 7.69 7.58 1vcwA1 VAL 322 H -0.00 0.33 0.10 -0.55 8.24 8.12 1vcwA1 VAL 322 HA 0.00 0.01 0.27 -0.75 4.13 3.66 1vcwA1 VAL 322 HB 0.02 0.08 0.14 -0.04 2.12 2.32 1vcwA1 VAL 322 HG13 0.01 0.02 -0.34 -0.04 0.97 0.62 1vcwA1 VAL 322 HG23 -0.01 0.02 -0.03 -0.04 0.95 0.89 1vcwA1 ALA 323 H 0.00 0.43 -0.22 -0.55 8.40 8.06 1vcwA1 ALA 323 HA 0.01 -0.07 0.56 -0.75 4.34 4.09 1vcwA1 ALA 323 HB3 -0.06 0.00 -0.05 -0.04 1.41 1.26 1vcwA1 GLU 324 H -0.01 0.35 -0.56 -0.55 8.60 7.83 1vcwA1 GLU 324 HA -0.01 0.10 0.58 -0.75 4.29 4.20 1vcwA1 GLU 324 HB2 -0.02 0.02 0.12 -0.04 2.09 2.17 1vcwA1 GLU 324 HB3 -0.01 0.05 0.15 -0.04 1.99 2.14 1vcwA1 GLU 324 HG2 -0.02 -0.05 0.08 -0.04 2.34 2.31 1vcwA1 GLU 324 HG3 -0.01 -0.01 0.15 -0.04 2.34 2.43 1vcwA1 ILE 325 H 0.01 0.30 -0.74 -0.55 8.25 7.27 1vcwA1 ILE 325 HA 0.00 0.07 0.90 -0.75 4.18 4.40 1vcwA1 ILE 325 HB 0.01 0.19 0.13 -0.04 1.89 2.18 1vcwA1 ILE 325 HG12 -0.00 0.23 -0.31 -0.04 1.49 1.37 1vcwA1 ILE 325 HG13 -0.00 -0.14 -0.15 -0.04 1.21 0.88 1vcwA1 ILE 325 HG23 0.01 0.00 -0.19 -0.04 0.93 0.71 1vcwA1 ILE 325 HD13 -0.00 0.01 -0.09 -0.04 0.88 0.75 1vcwA1 ARG 326 H 0.00 0.07 0.04 -0.55 8.46 8.02 1vcwA1 ARG 326 HA 0.01 0.09 0.27 -0.75 4.34 3.96 1vcwA1 ARG 326 HB2 0.00 -0.08 0.12 -0.04 1.90 1.91 1vcwA1 ARG 326 HB3 0.01 0.09 0.01 -0.04 1.80 1.86 1vcwA1 ARG 326 HG2 0.01 0.03 0.03 -0.04 1.67 1.70 1vcwA1 ARG 326 HG3 0.00 -0.02 0.02 -0.04 1.67 1.63 1vcwA1 ARG 326 HD2 0.00 -0.04 0.02 -0.04 3.22 3.16 1vcwA1 ARG 326 HD3 0.00 0.01 0.01 -0.04 3.22 3.21 1vcwA1 PRO 327 HA 0.03 0.22 0.25 -0.51 4.44 4.43 1vcwA1 PRO 327 HB2 0.02 -0.04 -0.04 -0.04 2.28 2.19 1vcwA1 PRO 327 HB3 0.04 -0.06 -0.04 -0.04 2.02 1.92 1vcwA1 PRO 327 HG2 0.03 -0.03 -0.01 -0.04 2.03 1.98 1vcwA1 PRO 327 HG3 0.05 0.18 -0.10 -0.04 2.03 2.13 1vcwA1 PRO 327 HD2 0.02 0.05 0.12 -0.04 3.68 3.82 1vcwA1 PRO 327 HD3 0.02 0.15 0.08 -0.04 3.65 3.86 1vcwA1 GLY 328 H 0.02 0.55 0.26 -0.55 8.43 8.71 1vcwA1 GLY 328 HA2 0.01 -0.05 0.42 -0.51 4.01 3.88 1vcwA1 GLY 328 HA3 0.01 0.02 0.49 -0.51 4.01 4.02 1vcwA1 SER 329 H 0.01 0.43 -0.74 -0.55 8.46 7.62 1vcwA1 SER 329 HA 0.00 -0.01 0.39 -0.75 4.49 4.12 1vcwA1 SER 329 HB2 0.01 0.10 -0.04 -0.04 3.95 3.97 1vcwA1 SER 329 HB3 0.00 -0.08 0.08 -0.04 3.93 3.89 1vcwA1 VAL 330 H 0.00 0.20 0.22 -0.55 8.24 8.11 1vcwA1 VAL 330 HA -0.00 0.30 1.02 -0.75 4.13 4.70 1vcwA1 VAL 330 HB -0.00 -0.07 0.01 -0.04 2.12 2.02 1vcwA1 VAL 330 HG13 -0.00 -0.02 -0.27 -0.04 0.97 0.64 1vcwA1 VAL 330 HG23 0.00 0.00 -0.19 -0.04 0.95 0.73 1vcwA1 ILE 331 H -0.01 0.62 0.35 -0.55 8.25 8.66 1vcwA1 ILE 331 HA -0.00 0.20 0.87 -0.75 4.18 4.49 1vcwA1 ILE 331 HB -0.01 -0.03 0.04 -0.04 1.89 1.85 1vcwA1 ILE 331 HG12 -0.01 0.06 -0.06 -0.04 1.49 1.44 1vcwA1 ILE 331 HG13 -0.01 -0.02 -0.17 -0.04 1.21 0.97 1vcwA1 ILE 331 HG23 -0.00 0.00 -0.28 -0.04 0.93 0.61 1vcwA1 ILE 331 HD13 -0.01 -0.04 -0.10 -0.04 0.88 0.69 1vcwA1 PRO 332 HA -0.01 0.06 0.44 -0.51 4.44 4.42 1vcwA1 PRO 332 HB2 -0.01 0.02 -0.09 -0.04 2.28 2.16 1vcwA1 PRO 332 HB3 -0.01 0.01 -0.02 -0.04 2.02 1.97 1vcwA1 PRO 332 HG2 -0.01 0.10 -0.00 -0.04 2.03 2.08 1vcwA1 PRO 332 HG3 -0.00 0.02 0.00 -0.04 2.03 2.01 1vcwA1 PRO 332 HD2 -0.01 0.06 0.19 -0.04 3.68 3.89 1vcwA1 PRO 332 HD3 -0.00 0.15 0.10 -0.04 3.65 3.85 1vcwA1 VAL 333 H -0.01 0.52 0.16 -0.55 8.24 8.36 1vcwA1 VAL 333 HA -0.01 0.20 0.88 -0.75 4.13 4.44 1vcwA1 VAL 333 HB -0.01 0.25 0.27 -0.04 2.12 2.58 1vcwA1 VAL 333 HG13 -0.02 -0.03 -0.11 -0.04 0.97 0.77 1vcwA1 VAL 333 HG23 -0.02 0.00 -0.01 -0.04 0.95 0.88 1vcwA1 VAL 334 H -0.01 0.22 0.18 -0.55 8.24 8.07 1vcwA1 VAL 334 HA -0.01 0.10 0.28 -0.75 4.13 3.75 1vcwA1 VAL 334 HB -0.01 -0.43 0.33 -0.04 2.12 1.97 1vcwA1 VAL 334 HG13 -0.01 0.04 0.09 -0.04 0.97 1.06 1vcwA1 VAL 334 HG23 -0.01 0.11 0.05 -0.04 0.95 1.07 1vcwA1 VAL 335 H -0.01 0.07 0.19 -0.55 8.24 7.95 1vcwA1 VAL 335 HA -0.01 0.17 0.52 -0.75 4.13 4.06 1vcwA1 GLN 341 HA -0.00 -0.13 0.20 -0.75 4.36 3.68 1vcwA1 LEU 342 H -0.01 0.15 -0.29 -0.55 8.37 7.67 1vcwA1 LEU 342 HA -0.00 0.16 0.79 -0.75 4.35 4.54 1vcwA1 THR 343 H -0.00 0.17 -0.17 -0.55 8.28 7.73 1vcwA1 THR 343 HA -0.01 0.12 0.24 -0.75 4.39 3.99 1vcwA1 LEU 344 H -0.01 0.74 0.48 -0.55 8.37 9.03 1vcwA1 LEU 344 HA -0.01 0.04 0.96 -0.75 4.35 4.59 1vcwA1 GLN 345 H -0.01 0.09 0.16 -0.55 8.47 8.17 1vcwA1 GLN 345 HA -0.01 0.06 0.59 -0.75 4.36 4.25 1vcwA1 GLN 345 HB2 -0.01 -0.03 -0.08 -0.04 2.15 1.99 1vcwA1 GLN 345 HB3 -0.01 -0.04 0.03 -0.04 2.02 1.96 1vcwA1 GLN 345 HG2 -0.01 -0.01 0.05 -0.04 2.40 2.39 1vcwA1 GLN 345 HG3 -0.01 0.07 -0.36 -0.04 2.39 2.05 1vcwA1 GLN 345 HE21 -0.00 -0.03 -0.05 -0.04 6.97 6.85 1vcwA1 GLN 345 HE22 -0.00 0.03 -0.05 -0.04 7.69 7.62 1vcwA1 VAL 346 H -0.01 0.37 0.35 -0.55 8.24 8.40 1vcwA1 VAL 346 HA -0.01 0.21 0.80 -0.75 4.13 4.37 1vcwA1 VAL 346 HB -0.02 -0.12 -0.01 -0.04 2.12 1.93 1vcwA1 VAL 346 HG13 -0.03 0.02 -0.16 -0.04 0.97 0.76 1vcwA1 VAL 346 HG23 -0.02 0.06 -0.24 -0.04 0.95 0.70 1vcwA1 THR 347 H -0.01 0.23 0.14 -0.55 8.28 8.09 1vcwA1 THR 347 HA -0.00 0.23 0.94 -0.75 4.39 4.81 1vcwA1 THR 347 HB 0.00 0.10 -0.01 -0.04 4.32 4.38 1vcwA1 THR 347 HG23 -0.00 -0.01 -0.03 -0.04 1.22 1.13 1vcwA1 ILE 348 H 0.00 0.53 0.12 -0.55 8.25 8.36 1vcwA1 ILE 348 HA -0.00 0.06 0.52 -0.75 4.18 4.00 1vcwA1 ILE 348 HB 0.02 0.01 -0.03 -0.04 1.89 1.85 1vcwA1 ILE 348 HG12 0.01 0.03 -0.13 -0.04 1.49 1.35 1vcwA1 ILE 348 HG13 -0.01 -0.03 -0.14 -0.04 1.21 0.99 1vcwA1 ILE 348 HG23 0.04 0.11 -0.14 -0.04 0.93 0.90 1vcwA1 ILE 348 HD13 -0.00 -0.05 -0.22 -0.04 0.88 0.57 1vcwA1 GLN 349 H 0.05 0.28 0.22 -0.55 8.47 8.47 1vcwA1 GLN 349 HA 0.05 0.11 0.80 -0.75 4.36 4.58 1vcwA1 GLN 349 HB2 0.17 -0.03 0.02 -0.04 2.15 2.27 1vcwA1 GLN 349 HB3 0.10 -0.10 0.18 -0.04 2.02 2.16 1vcwA1 GLN 349 HG2 0.04 0.04 -0.09 -0.04 2.40 2.35 1vcwA1 GLN 349 HG3 0.03 0.12 -0.02 -0.04 2.39 2.48 1vcwA1 GLN 349 HE21 0.04 -0.03 -0.07 -0.04 6.97 6.86 1vcwA1 GLN 349 HE22 0.03 0.03 -0.05 -0.04 7.69 7.67 1vcwA1 GLU 350 H 0.09 0.17 0.17 -0.55 8.60 8.49 1vcwA1 GLU 350 HA 0.13 0.32 1.15 -0.75 4.29 5.14 1vcwA1 GLU 350 HB2 0.05 -0.03 0.01 -0.04 2.09 2.09 1vcwA1 GLU 350 HB3 0.05 -0.03 0.15 -0.04 1.99 2.12 1vcwA1 GLU 350 HG2 0.07 0.11 -0.08 -0.04 2.34 2.40 1vcwA1 GLU 350 HG3 0.07 0.07 0.12 -0.04 2.34 2.56 1vcwA1 TYR 351 H 0.26 0.41 0.16 -0.55 8.29 8.57 1vcwA1 TYR 351 HA -0.24 -0.04 0.29 -0.75 4.56 3.80 1vcwA1 TYR 351 HB2 0.00 0.03 0.09 -0.04 3.06 3.15 1vcwA1 TYR 351 HB3 -0.05 0.04 -0.02 -0.04 2.98 2.91 1vcwA1 TYR 351 HD2 0.04 0.03 -0.06 -0.04 7.15 7.12 1vcwA1 TYR 351 HE2 0.07 -0.02 0.02 -0.04 6.85 6.88 1vcwA1 PRO 352 HA -0.14 0.08 0.61 -0.51 4.44 4.48 1vcwA1 PRO 352 HB2 -0.21 0.06 0.03 -0.04 2.28 2.11 1vcwA1 PRO 352 HB3 -0.32 -0.03 0.12 -0.04 2.02 1.75 1vcwA1 PRO 352 HG2 -0.50 0.09 0.05 -0.04 2.03 1.64 1vcwA1 PRO 352 HG3 -0.64 -0.01 0.06 -0.04 2.03 1.40 1vcwA1 PRO 352 HD2 -1.93 0.06 0.21 -0.04 3.68 1.98 1vcwA1 PRO 352 HD3 -1.27 0.07 0.13 -0.04 3.65 2.54 1vcwA1 ALA 353 H -0.06 0.05 0.09 -0.55 8.40 7.93 1vcwA1 ALA 353 HA 0.00 0.15 0.24 -0.75 4.34 3.98 1vcwA1 ALA 353 HB3 -0.01 0.02 0.09 -0.04 1.41 1.46