============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 26 rings ring int. center anis. iso. PHE 10 1.000 6.333 50.156 -31.984 -99.200 -91.000 HIS 38 0.900 10.274 42.628 -32.830 -99.200 -91.000 TYR 40 0.840 -0.732 43.876 -37.305 -99.200 -91.000 TYR 58 0.840 9.230 53.469 -41.607 -99.200 -91.000 TRP 66 1.040 4.206 45.017 -39.641 -99.200 -91.000 TRP6 66 1.020 3.013 47.034 -39.972 -99.200 -91.000 PHE 67 1.000 5.670 51.499 -42.786 -99.200 -91.000 PHE 70 1.000 -0.033 49.598 -43.647 -99.200 -91.000 HIS 99 0.900 13.840 45.593 -30.410 -99.200 -91.000 TRP 101 1.040 11.120 51.469 -27.998 -99.200 -91.000 TRP6 101 1.020 11.062 50.058 -29.890 -99.200 -91.000 TYR 110 0.840 12.880 56.497 -31.637 -99.200 -91.000 PHE 118 1.000 3.363 64.989 -35.673 -99.200 -91.000 TYR 128 0.840 -0.536 75.686 -30.749 -99.200 -91.000 TYR 129 0.840 2.270 70.211 -34.336 -99.200 -91.000 TYR 136 0.840 7.513 62.958 -24.590 -99.200 -91.000 PHE 149 1.000 14.131 44.465 -22.179 -99.200 -91.000 TYR 151 0.840 19.510 50.430 -29.747 -99.200 -91.000 TYR 156 0.840 20.226 54.241 -17.952 -99.200 -91.000 TRP 157 1.040 13.334 36.010 -28.794 -99.200 -91.000 TRP6 157 1.020 12.150 34.957 -27.030 -99.200 -91.000 PHE 165 1.000 12.258 29.196 -27.051 -99.200 -91.000 PHE 186 1.000 13.111 41.052 -14.403 -99.200 -91.000 TYR 197 0.840 4.320 46.162 -19.723 -99.200 -91.000 PHE 211 1.000 9.433 56.304 -24.551 -99.200 -91.000 TYR 217 0.840 6.591 47.574 -14.889 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xvlC1 GLU 52 HA -0.01 -0.05 0.22 -0.75 4.29 3.69 1xvlC1 GLU 52 HB2 -0.01 -0.00 0.02 -0.04 2.09 2.06 1xvlC1 GLU 52 HB3 -0.01 -0.03 0.08 -0.04 1.99 1.99 1xvlC1 GLU 52 HG2 -0.01 0.02 0.10 -0.04 2.34 2.40 1xvlC1 GLU 52 HG3 -0.02 -0.42 0.26 -0.04 2.34 2.12 1xvlC1 GLU 53 H -0.01 0.27 0.18 -0.55 8.60 8.49 1xvlC1 GLU 53 HA -0.01 0.10 0.42 -0.75 4.29 4.04 1xvlC1 GLU 53 HB2 -0.01 -0.14 0.12 -0.04 2.09 2.02 1xvlC1 GLU 53 HB3 -0.01 0.19 -0.00 -0.04 1.99 2.13 1xvlC1 GLU 53 HG2 -0.01 0.03 -0.19 -0.04 2.34 2.13 1xvlC1 GLU 53 HG3 -0.01 -0.05 -0.15 -0.04 2.34 2.09 1xvlC1 LYS 54 H -0.01 0.19 0.00 -0.55 8.42 8.05 1xvlC1 LYS 54 HA -0.03 0.05 0.54 -0.75 4.32 4.13 1xvlC1 LYS 54 HB2 -0.03 0.08 -0.22 -0.04 1.87 1.66 1xvlC1 LYS 54 HB3 -0.02 -0.04 0.08 -0.04 1.79 1.76 1xvlC1 LYS 54 HG2 -0.04 -0.04 -0.11 -0.04 1.46 1.23 1xvlC1 LYS 54 HG3 -0.05 0.08 0.05 -0.04 1.46 1.50 1xvlC1 LYS 54 HD2 -0.04 0.01 0.04 -0.04 1.69 1.66 1xvlC1 LYS 54 HD3 -0.03 -0.08 -0.04 -0.04 1.68 1.49 1xvlC1 LYS 54 HE2 -0.07 0.06 -0.05 -0.04 2.99 2.89 1xvlC1 LYS 54 HE3 -0.05 -0.09 0.01 -0.04 2.99 2.81 1xvlC1 LYS 55 H -0.03 0.13 0.12 -0.55 8.42 8.08 1xvlC1 LYS 55 HA -0.01 0.00 0.38 -0.75 4.32 3.94 1xvlC1 LYS 55 HB2 -0.07 0.02 0.08 -0.04 1.87 1.86 1xvlC1 LYS 55 HB3 -0.03 0.00 -0.01 -0.04 1.79 1.71 1xvlC1 LYS 55 HG2 -0.02 -0.04 0.11 -0.04 1.46 1.47 1xvlC1 LYS 55 HG3 -0.02 0.07 -0.01 -0.04 1.46 1.45 1xvlC1 LYS 55 HD2 0.00 -0.01 0.06 -0.04 1.69 1.70 1xvlC1 LYS 55 HD3 -0.01 -0.06 0.04 -0.04 1.68 1.61 1xvlC1 LYS 55 HE2 0.01 0.11 0.05 -0.04 2.99 3.12 1xvlC1 LYS 55 HE3 0.01 -0.00 0.04 -0.04 2.99 2.99 1xvlC1 LYS 56 H -0.00 0.11 0.27 -0.55 8.42 8.24 1xvlC1 LYS 56 HA -0.01 0.25 1.04 -0.75 4.32 4.85 1xvlC1 LYS 56 HB2 0.02 -0.07 0.30 -0.04 1.87 2.08 1xvlC1 LYS 56 HB3 0.01 0.04 0.13 -0.04 1.79 1.93 1xvlC1 LYS 56 HG2 -0.00 0.02 0.02 -0.04 1.46 1.46 1xvlC1 LYS 56 HG3 -0.01 -0.06 -0.03 -0.04 1.46 1.32 1xvlC1 LYS 56 HD2 0.01 0.10 0.15 -0.04 1.69 1.91 1xvlC1 LYS 56 HD3 0.01 0.02 0.11 -0.04 1.68 1.77 1xvlC1 LYS 56 HE2 -0.00 -0.03 0.03 -0.04 2.99 2.94 1xvlC1 LYS 56 HE3 -0.00 -0.07 -0.01 -0.04 2.99 2.87 1xvlC1 VAL 57 H 0.01 0.46 0.17 -0.55 8.24 8.33 1xvlC1 VAL 57 HA 0.07 0.31 1.23 -0.75 4.13 4.99 1xvlC1 VAL 57 HB 0.17 0.01 -0.00 -0.04 2.12 2.26 1xvlC1 VAL 57 HG13 0.00 -0.01 -0.20 -0.04 0.97 0.72 1xvlC1 VAL 57 HG23 0.19 -0.00 -0.19 -0.04 0.95 0.91 1xvlC1 LEU 58 H 0.09 0.41 0.32 -0.55 8.37 8.65 1xvlC1 LEU 58 HA 0.05 0.28 0.84 -0.75 4.35 4.76 1xvlC1 LEU 58 HB2 0.15 0.05 0.08 -0.04 1.64 1.88 1xvlC1 LEU 58 HB3 0.16 -0.05 -0.11 -0.04 1.64 1.60 1xvlC1 LEU 58 HG 0.08 -0.01 -0.18 -0.04 1.64 1.49 1xvlC1 LEU 58 HD13 0.07 0.01 -0.24 -0.04 0.93 0.73 1xvlC1 LEU 58 HD23 0.18 0.01 -0.14 -0.04 0.89 0.90 1xvlC1 THR 59 H 0.03 0.31 0.29 -0.55 8.28 8.36 1xvlC1 THR 59 HA -0.01 0.25 0.91 -0.75 4.39 4.79 1xvlC1 THR 59 HB -0.09 0.02 -0.00 -0.04 4.32 4.21 1xvlC1 THR 59 HG23 -0.27 -0.14 -0.11 -0.04 1.22 0.67 1xvlC1 THR 60 H -0.01 0.25 0.17 -0.55 8.28 8.14 1xvlC1 THR 60 HA 0.29 0.14 0.48 -0.75 4.39 4.54 1xvlC1 THR 60 HB 0.27 0.01 0.03 -0.04 4.32 4.59 1xvlC1 THR 60 HG23 -0.24 0.07 0.14 -0.04 1.22 1.14 1xvlC1 PHE 61 H -0.13 0.12 -0.06 -0.55 8.34 7.71 1xvlC1 PHE 61 HA -0.11 0.16 0.61 -0.75 4.62 4.53 1xvlC1 PHE 61 HB2 -0.12 0.13 0.07 -0.04 3.15 3.19 1xvlC1 PHE 61 HB3 -0.08 0.12 -0.13 -0.04 3.06 2.94 1xvlC1 PHE 61 HD2 -0.21 0.01 -0.14 -0.04 7.28 6.90 1xvlC1 PHE 61 HE2 -0.68 0.05 -0.02 -0.04 7.38 6.69 1xvlC1 PHE 61 HZ -1.65 0.09 -0.04 -0.04 7.32 5.68 1xvlC1 THR 62 H 0.02 0.35 0.05 -0.55 8.28 8.15 1xvlC1 THR 62 HA -0.12 0.05 0.25 -0.75 4.39 3.81 1xvlC1 THR 62 HB -0.04 0.05 -0.06 -0.04 4.32 4.24 1xvlC1 THR 62 HG23 -0.02 0.06 -0.01 -0.04 1.22 1.21 1xvlC1 VAL 63 H -0.19 0.16 -0.26 -0.55 8.24 7.41 1xvlC1 VAL 63 HA -0.20 0.06 0.26 -0.75 4.13 3.51 1xvlC1 VAL 63 HB -0.86 -0.09 -0.04 -0.04 2.12 1.08 1xvlC1 VAL 63 HG13 -0.52 0.03 -0.20 -0.04 0.97 0.23 1xvlC1 VAL 63 HG23 0.07 0.11 -0.33 -0.04 0.95 0.76 1xvlC1 LEU 64 H -1.47 0.12 -0.12 -0.55 8.37 6.35 1xvlC1 LEU 64 HA -0.73 0.08 0.36 -0.75 4.35 3.31 1xvlC1 LEU 64 HB2 -1.02 0.05 0.13 -0.04 1.64 0.76 1xvlC1 LEU 64 HB3 -0.48 0.04 -0.13 -0.04 1.64 1.03 1xvlC1 LEU 64 HG -1.19 -0.01 0.01 -0.04 1.64 0.41 1xvlC1 LEU 64 HD13 -0.26 -0.03 -0.09 -0.04 0.93 0.51 1xvlC1 LEU 64 HD23 -0.51 0.03 -0.04 -0.04 0.89 0.33 1xvlC1 ALA 65 H -0.40 0.35 -0.29 -0.55 8.40 7.51 1xvlC1 ALA 65 HA -0.15 0.03 0.20 -0.75 4.34 3.67 1xvlC1 ALA 65 HB3 -0.13 0.06 -0.12 -0.04 1.41 1.17 1xvlC1 ASP 66 H -0.17 0.50 -0.16 -0.55 8.40 8.01 1xvlC1 ASP 66 HA -0.07 0.06 0.40 -0.75 4.63 4.26 1xvlC1 ASP 66 HB2 -0.05 0.10 0.13 -0.04 2.71 2.85 1xvlC1 ASP 66 HB3 -0.03 0.08 0.14 -0.04 2.70 2.85 1xvlC1 MET 67 H -0.21 0.41 -0.21 -0.55 8.47 7.91 1xvlC1 MET 67 HA 0.04 0.02 0.49 -0.75 4.52 4.32 1xvlC1 MET 67 HB2 -0.27 0.13 0.17 -0.04 2.15 2.14 1xvlC1 MET 67 HB3 -0.05 -0.01 -0.04 -0.04 2.03 1.89 1xvlC1 MET 67 HG2 -0.26 -0.02 -0.00 -0.04 2.63 2.31 1xvlC1 MET 67 HG3 -0.52 0.10 0.05 -0.04 2.56 2.15 1xvlC1 MET 67 HE3 -0.27 0.00 -0.04 -0.04 2.10 1.76 1xvlC1 VAL 68 H -0.15 0.66 0.01 -0.55 8.24 8.22 1xvlC1 VAL 68 HA 0.00 0.01 0.33 -0.75 4.13 3.72 1xvlC1 VAL 68 HB -0.04 0.10 -0.04 -0.04 2.12 2.11 1xvlC1 VAL 68 HG13 0.15 -0.01 -0.08 -0.04 0.97 0.99 1xvlC1 VAL 68 HG23 -0.15 0.06 -0.13 -0.04 0.95 0.68 1xvlC1 GLN 69 H -0.08 0.31 -0.60 -0.55 8.47 7.55 1xvlC1 GLN 69 HA -0.02 0.05 0.57 -0.75 4.36 4.21 1xvlC1 GLN 69 HB2 -0.05 0.02 0.03 -0.04 2.15 2.11 1xvlC1 GLN 69 HB3 -0.08 0.12 0.22 -0.04 2.02 2.24 1xvlC1 GLN 69 HG2 -0.05 -0.03 -0.01 -0.04 2.40 2.27 1xvlC1 GLN 69 HG3 -0.06 -0.01 -0.23 -0.04 2.39 2.05 1xvlC1 GLN 69 HE21 -0.03 0.05 0.04 -0.04 6.97 6.98 1xvlC1 GLN 69 HE22 -0.03 -0.02 0.01 -0.04 7.69 7.61 1xvlC1 ASN 70 H -0.21 0.53 0.07 -0.55 8.53 8.37 1xvlC1 ASN 70 HA -0.20 -0.03 0.32 -0.75 4.76 4.09 1xvlC1 ASN 70 HB2 -0.99 0.15 0.18 -0.04 2.88 2.18 1xvlC1 ASN 70 HB3 -1.17 -0.01 -0.00 -0.04 2.79 1.57 1xvlC1 ASN 70 HD21 -0.09 -0.07 0.04 -0.04 7.03 6.87 1xvlC1 ASN 70 HD22 -0.23 0.02 0.07 -0.04 7.74 7.56 1xvlC1 VAL 71 H -0.05 0.18 -0.75 -0.55 8.24 7.08 1xvlC1 VAL 71 HA 0.10 0.06 0.54 -0.75 4.13 4.07 1xvlC1 VAL 71 HB 0.21 0.07 -0.03 -0.04 2.12 2.33 1xvlC1 VAL 71 HG13 0.29 -0.01 -0.16 -0.04 0.97 1.04 1xvlC1 VAL 71 HG23 0.11 0.02 -0.08 -0.04 0.95 0.95 1xvlC1 ALA 72 H 0.11 0.36 -0.02 -0.55 8.40 8.31 1xvlC1 ALA 72 HA 0.18 -0.00 0.49 -0.75 4.34 4.26 1xvlC1 ALA 72 HB3 -0.16 -0.01 0.09 -0.04 1.41 1.28 1xvlC1 GLY 73 H 0.00 0.47 -0.02 -0.55 8.43 8.34 1xvlC1 GLY 73 HA2 -0.01 0.05 0.27 -0.51 4.01 3.80 1xvlC1 GLY 73 HA3 -0.00 0.02 0.49 -0.51 4.01 4.01 1xvlC1 ASP 74 H -0.04 0.12 0.16 -0.55 8.40 8.10 1xvlC1 ASP 74 HA -0.05 0.20 0.63 -0.75 4.63 4.66 1xvlC1 ASP 74 HB2 -0.04 0.02 0.13 -0.04 2.71 2.79 1xvlC1 ASP 74 HB3 -0.03 -0.04 0.10 -0.04 2.70 2.69 1xvlC1 LYS 75 H -0.09 0.21 -0.38 -0.55 8.42 7.60 1xvlC1 LYS 75 HA -0.16 0.03 0.45 -0.75 4.32 3.89 1xvlC1 LYS 75 HB2 -0.09 0.40 0.16 -0.04 1.87 2.30 1xvlC1 LYS 75 HB3 -0.16 -0.08 0.09 -0.04 1.79 1.60 1xvlC1 LYS 75 HG2 -0.79 -0.07 0.09 -0.04 1.46 0.65 1xvlC1 LYS 75 HG3 -0.43 -0.07 0.02 -0.04 1.46 0.95 1xvlC1 LYS 75 HD2 -0.43 0.19 0.10 -0.04 1.69 1.52 1xvlC1 LYS 75 HD3 -0.58 -0.11 0.07 -0.04 1.68 1.01 1xvlC1 LYS 75 HE2 -0.12 -0.08 0.07 -0.04 2.99 2.81 1xvlC1 LYS 75 HE3 -0.09 0.01 0.27 -0.04 2.99 3.14 1xvlC1 LEU 76 H -0.08 0.33 -0.37 -0.55 8.37 7.70 1xvlC1 LEU 76 HA -0.09 0.20 0.69 -0.75 4.35 4.39 1xvlC1 LEU 76 HB2 -0.29 -0.04 -0.12 -0.04 1.64 1.16 1xvlC1 LEU 76 HB3 -0.22 -0.01 -0.12 -0.04 1.64 1.25 1xvlC1 LEU 76 HG -0.14 -0.05 -0.48 -0.04 1.64 0.93 1xvlC1 LEU 76 HD13 -1.34 -0.01 -0.12 -0.04 0.93 -0.58 1xvlC1 LEU 76 HD23 -0.16 0.02 -0.05 -0.04 0.89 0.66 1xvlC1 VAL 77 H -0.06 0.61 0.19 -0.55 8.24 8.43 1xvlC1 VAL 77 HA -0.04 0.15 0.91 -0.75 4.13 4.39 1xvlC1 VAL 77 HB -0.03 0.02 0.00 -0.04 2.12 2.07 1xvlC1 VAL 77 HG13 -0.02 0.05 0.17 -0.04 0.97 1.13 1xvlC1 VAL 77 HG23 -0.02 -0.02 -0.13 -0.04 0.95 0.74 1xvlC1 VAL 78 H -0.03 0.24 0.07 -0.55 8.24 7.97 1xvlC1 VAL 78 HA 0.00 0.31 0.99 -0.75 4.13 4.68 1xvlC1 VAL 78 HB -0.02 -0.04 0.06 -0.04 2.12 2.07 1xvlC1 VAL 78 HG13 -0.00 0.01 -0.22 -0.04 0.97 0.72 1xvlC1 VAL 78 HG23 0.00 0.04 -0.20 -0.04 0.95 0.75 1xvlC1 GLU 79 H 0.01 0.42 0.24 -0.55 8.60 8.72 1xvlC1 GLU 79 HA -0.02 0.13 0.82 -0.75 4.29 4.47 1xvlC1 GLU 79 HB2 0.01 0.02 -0.04 -0.04 2.09 2.04 1xvlC1 GLU 79 HB3 -0.00 0.03 0.04 -0.04 1.99 2.01 1xvlC1 GLU 79 HG2 -0.01 0.03 -0.14 -0.04 2.34 2.18 1xvlC1 GLU 79 HG3 -0.00 0.01 -0.33 -0.04 2.34 1.98 1xvlC1 SER 80 H -0.02 0.16 0.10 -0.55 8.46 8.15 1xvlC1 SER 80 HA -0.03 0.08 0.86 -0.75 4.49 4.64 1xvlC1 SER 80 HB2 -0.07 -0.02 -0.13 -0.04 3.95 3.68 1xvlC1 SER 80 HB3 -0.04 0.07 -0.02 -0.04 3.93 3.90 1xvlC1 ILE 81 H -0.00 0.58 0.16 -0.55 8.25 8.44 1xvlC1 ILE 81 HA -0.04 0.12 0.60 -0.75 4.18 4.11 1xvlC1 ILE 81 HB 0.01 0.07 0.20 -0.04 1.89 2.13 1xvlC1 ILE 81 HG12 0.11 0.02 -0.07 -0.04 1.49 1.51 1xvlC1 ILE 81 HG13 0.11 0.08 -0.07 -0.04 1.21 1.29 1xvlC1 ILE 81 HG23 -0.33 -0.02 -0.09 -0.04 0.93 0.44 1xvlC1 ILE 81 HD13 0.32 -0.02 -0.15 -0.04 0.88 0.99 1xvlC1 THR 82 H -0.12 0.10 0.02 -0.55 8.28 7.73 1xvlC1 THR 82 HA -0.36 0.15 0.81 -0.75 4.39 4.23 1xvlC1 THR 82 HB -0.29 0.02 0.00 -0.04 4.32 4.01 1xvlC1 THR 82 HG23 -0.94 0.03 -0.00 -0.04 1.22 0.27 1xvlC1 ARG 83 H -0.06 0.10 0.12 -0.55 8.46 8.06 1xvlC1 ARG 83 HA -0.02 0.15 0.56 -0.75 4.34 4.27 1xvlC1 ARG 83 HB2 0.01 -0.05 0.06 -0.04 1.90 1.88 1xvlC1 ARG 83 HB3 0.01 -0.03 0.07 -0.04 1.80 1.80 1xvlC1 ARG 83 HG2 0.00 0.03 0.01 -0.04 1.67 1.68 1xvlC1 ARG 83 HG3 -0.02 0.07 -0.07 -0.04 1.67 1.61 1xvlC1 ARG 83 HD2 0.01 0.05 0.02 -0.04 3.22 3.26 1xvlC1 ARG 83 HD3 0.02 -0.03 0.08 -0.04 3.22 3.24 1xvlC1 ILE 84 H 0.01 0.13 0.10 -0.55 8.25 7.94 1xvlC1 ILE 84 HA 0.03 -0.01 0.25 -0.75 4.18 3.70 1xvlC1 ILE 84 HB 0.03 -0.11 0.05 -0.04 1.89 1.82 1xvlC1 ILE 84 HG12 0.01 0.06 -0.09 -0.04 1.49 1.44 1xvlC1 ILE 84 HG13 0.01 -0.11 0.07 -0.04 1.21 1.14 1xvlC1 ILE 84 HG23 0.06 0.06 -0.33 -0.04 0.93 0.68 1xvlC1 ILE 84 HD13 0.01 -0.00 -0.20 -0.04 0.88 0.65 1xvlC1 GLY 85 H 0.03 -0.05 -0.16 -0.55 8.43 7.70 1xvlC1 GLY 85 HA2 0.06 0.17 0.40 -0.51 4.01 4.13 1xvlC1 GLY 85 HA3 0.04 -0.07 0.27 -0.51 4.01 3.74 1xvlC1 ALA 86 H 0.04 -0.04 -0.14 -0.55 8.40 7.71 1xvlC1 ALA 86 HA 0.06 0.01 0.36 -0.75 4.34 4.02 1xvlC1 ALA 86 HB3 0.08 0.00 0.04 -0.04 1.41 1.49 1xvlC1 GLU 87 H 0.09 0.13 0.17 -0.55 8.60 8.44 1xvlC1 GLU 87 HA 0.08 0.13 0.87 -0.75 4.29 4.62 1xvlC1 GLU 87 HB2 0.15 -0.01 0.12 -0.04 2.09 2.31 1xvlC1 GLU 87 HB3 0.10 0.17 0.18 -0.04 1.99 2.39 1xvlC1 GLU 87 HG2 0.09 0.09 0.03 -0.04 2.34 2.52 1xvlC1 GLU 87 HG3 0.12 -0.07 0.02 -0.04 2.34 2.37 1xvlC1 ILE 88 H -0.03 0.00 0.15 -0.55 8.25 7.82 1xvlC1 ILE 88 HA 0.14 0.12 0.58 -0.75 4.18 4.27 1xvlC1 ILE 88 HB -0.13 -0.02 -0.16 -0.04 1.89 1.54 1xvlC1 ILE 88 HG12 -0.46 -0.12 0.14 -0.04 1.49 1.00 1xvlC1 ILE 88 HG13 -1.14 -0.04 0.01 -0.04 1.21 -0.01 1xvlC1 ILE 88 HG23 -0.01 0.00 -0.06 -0.04 0.93 0.82 1xvlC1 ILE 88 HD13 -0.20 -0.00 0.21 -0.04 0.88 0.85 1xvlC1 HIS 89 H -0.10 0.06 0.04 -0.55 8.41 7.87 1xvlC1 HIS 89 HA 0.09 0.51 0.60 -0.75 4.63 5.08 1xvlC1 HIS 89 HB2 0.12 -0.07 0.06 -0.04 3.26 3.33 1xvlC1 HIS 89 HB3 0.12 0.13 0.03 -0.04 3.20 3.43 1xvlC1 HIS 89 HD2 0.08 0.20 0.24 -0.04 6.97 7.45 1xvlC1 HIS 89 HE1 0.56 -0.01 0.02 -0.04 7.75 8.27 1xvlC1 GLY 90 H 0.25 0.06 -0.45 -0.55 8.43 7.74 1xvlC1 GLY 90 HA2 0.30 0.15 0.91 -0.51 4.01 4.86 1xvlC1 GLY 90 HA3 0.16 0.01 0.27 -0.51 4.01 3.94 1xvlC1 TYR 91 H 0.35 0.46 -0.03 -0.55 8.29 8.52 1xvlC1 TYR 91 HA -0.15 0.02 0.39 -0.75 4.56 4.07 1xvlC1 TYR 91 HB2 -0.20 0.06 0.17 -0.04 3.06 3.05 1xvlC1 TYR 91 HB3 -1.16 -0.04 0.05 -0.04 2.98 1.79 1xvlC1 TYR 91 HD2 -1.00 0.01 -0.15 -0.04 7.15 5.97 1xvlC1 TYR 91 HE2 -0.42 -0.07 -0.07 -0.04 6.85 6.26 1xvlC1 GLU 92 H -1.35 0.12 0.07 -0.55 8.60 6.88 1xvlC1 GLU 92 HA -0.29 0.21 0.82 -0.75 4.29 4.27 1xvlC1 GLU 92 HB2 -0.25 0.05 -0.05 -0.04 2.09 1.80 1xvlC1 GLU 92 HB3 -0.35 -0.07 0.15 -0.04 1.99 1.68 1xvlC1 GLU 92 HG2 -0.13 -0.00 -0.05 -0.04 2.34 2.11 1xvlC1 GLU 92 HG3 -0.09 0.05 0.05 -0.04 2.34 2.31 1xvlC1 PRO 93 HA -0.12 -0.06 0.44 -0.51 4.44 4.18 1xvlC1 PRO 93 HB2 -0.01 0.09 -0.11 -0.04 2.28 2.21 1xvlC1 PRO 93 HB3 -0.44 -0.01 -0.00 -0.04 2.02 1.53 1xvlC1 PRO 93 HG2 0.04 0.05 0.02 -0.04 2.03 2.10 1xvlC1 PRO 93 HG3 0.20 0.04 -0.02 -0.04 2.03 2.21 1xvlC1 PRO 93 HD2 -0.09 0.15 0.15 -0.04 3.68 3.85 1xvlC1 PRO 93 HD3 -0.37 0.09 -0.08 -0.04 3.65 3.26 1xvlC1 THR 94 H -0.05 0.03 0.20 -0.55 8.28 7.91 1xvlC1 THR 94 HA -0.05 0.26 0.68 -0.75 4.39 4.52 1xvlC1 THR 94 HB -0.03 0.04 0.17 -0.04 4.32 4.47 1xvlC1 THR 94 HG23 -0.09 0.04 0.07 -0.04 1.22 1.20 1xvlC1 PRO 95 HA 0.05 0.13 0.43 -0.51 4.44 4.54 1xvlC1 PRO 95 HB2 0.01 -0.03 0.11 -0.04 2.28 2.33 1xvlC1 PRO 95 HB3 0.02 0.08 0.08 -0.04 2.02 2.16 1xvlC1 PRO 95 HG2 0.00 0.06 0.10 -0.04 2.03 2.15 1xvlC1 PRO 95 HG3 0.01 0.10 0.09 -0.04 2.03 2.19 1xvlC1 PRO 95 HD2 -0.01 0.07 0.23 -0.04 3.68 3.93 1xvlC1 PRO 95 HD3 -0.01 0.22 0.21 -0.04 3.65 4.03 1xvlC1 SER 96 H 0.02 0.13 -0.18 -0.55 8.46 7.88 1xvlC1 SER 96 HA 0.03 0.08 0.31 -0.75 4.49 4.16 1xvlC1 SER 96 HB2 0.02 -0.07 0.06 -0.04 3.95 3.92 1xvlC1 SER 96 HB3 0.02 0.08 -0.05 -0.04 3.93 3.94 1xvlC1 ASP 97 H 0.04 0.04 -0.22 -0.55 8.40 7.71 1xvlC1 ASP 97 HA 0.07 0.04 0.30 -0.75 4.63 4.29 1xvlC1 ASP 97 HB2 0.04 0.19 0.05 -0.04 2.71 2.95 1xvlC1 ASP 97 HB3 -0.08 0.02 0.01 -0.04 2.70 2.61 1xvlC1 ILE 98 H 0.15 0.33 -0.59 -0.55 8.25 7.59 1xvlC1 ILE 98 HA 0.32 0.07 0.42 -0.75 4.18 4.23 1xvlC1 ILE 98 HB 0.08 0.04 0.23 -0.04 1.89 2.19 1xvlC1 ILE 98 HG12 0.15 0.16 -0.02 -0.04 1.49 1.74 1xvlC1 ILE 98 HG13 0.10 -0.05 -0.04 -0.04 1.21 1.17 1xvlC1 ILE 98 HG23 0.00 -0.00 -0.19 -0.04 0.93 0.70 1xvlC1 ILE 98 HD13 0.38 -0.01 -0.15 -0.04 0.88 1.06 1xvlC1 VAL 99 H 0.06 0.39 0.13 -0.55 8.24 8.27 1xvlC1 VAL 99 HA 0.02 0.03 0.33 -0.75 4.13 3.76 1xvlC1 VAL 99 HB 0.02 -0.01 0.09 -0.04 2.12 2.17 1xvlC1 VAL 99 HG13 0.03 0.07 0.01 -0.04 0.97 1.04 1xvlC1 VAL 99 HG23 0.02 -0.00 -0.10 -0.04 0.95 0.83 1xvlC1 LYS 100 H 0.08 0.58 -0.48 -0.55 8.42 8.05 1xvlC1 LYS 100 HA 0.04 0.05 0.46 -0.75 4.32 4.12 1xvlC1 LYS 100 HB2 0.05 -0.07 -0.05 -0.04 1.87 1.75 1xvlC1 LYS 100 HB3 0.09 0.05 -0.01 -0.04 1.79 1.89 1xvlC1 LYS 100 HG2 0.07 0.03 -0.33 -0.04 1.46 1.18 1xvlC1 LYS 100 HG3 0.04 -0.02 -0.07 -0.04 1.46 1.37 1xvlC1 LYS 100 HD2 0.03 -0.06 -0.10 -0.04 1.69 1.52 1xvlC1 LYS 100 HD3 0.05 -0.00 -0.09 -0.04 1.68 1.59 1xvlC1 LYS 100 HE2 0.04 -0.00 -0.16 -0.04 2.99 2.82 1xvlC1 LYS 100 HE3 0.02 -0.02 -0.09 -0.04 2.99 2.86 1xvlC1 ALA 101 H 0.15 0.44 -0.11 -0.55 8.40 8.34 1xvlC1 ALA 101 HA 0.12 -0.02 0.34 -0.75 4.34 4.02 1xvlC1 ALA 101 HB3 0.24 0.02 0.09 -0.04 1.41 1.71 1xvlC1 GLN 102 H 0.03 0.36 -0.38 -0.55 8.47 7.94 1xvlC1 GLN 102 HA -0.02 0.04 0.44 -0.75 4.36 4.06 1xvlC1 GLN 102 HB2 0.00 0.07 0.01 -0.04 2.15 2.20 1xvlC1 GLN 102 HB3 -0.01 -0.06 0.06 -0.04 2.02 1.97 1xvlC1 GLN 102 HG2 -0.06 -0.14 0.03 -0.04 2.40 2.19 1xvlC1 GLN 102 HG3 -0.03 0.18 -0.20 -0.04 2.39 2.29 1xvlC1 GLN 102 HE21 -0.03 0.02 0.05 -0.04 6.97 6.97 1xvlC1 GLN 102 HE22 -0.05 -0.20 0.14 -0.04 7.69 7.53 1xvlC1 ASP 103 H 0.03 0.41 -0.71 -0.55 8.40 7.57 1xvlC1 ASP 103 HA 0.01 0.13 0.80 -0.75 4.63 4.82 1xvlC1 ASP 103 HB2 0.01 0.04 0.04 -0.04 2.71 2.76 1xvlC1 ASP 103 HB3 0.02 0.01 0.18 -0.04 2.70 2.87 1xvlC1 ALA 104 H 0.02 0.37 -0.44 -0.55 8.40 7.81 1xvlC1 ALA 104 HA 0.03 0.07 0.87 -0.75 4.34 4.55 1xvlC1 ALA 104 HB3 0.06 0.05 -0.00 -0.04 1.41 1.48 1xvlC1 ASP 105 H 0.03 0.37 0.35 -0.55 8.40 8.61 1xvlC1 ASP 105 HA 0.02 0.18 0.70 -0.75 4.63 4.78 1xvlC1 ASP 105 HB2 0.02 -0.04 0.18 -0.04 2.71 2.83 1xvlC1 ASP 105 HB3 0.02 0.02 0.09 -0.04 2.70 2.79 1xvlC1 LEU 106 H 0.06 0.26 0.25 -0.55 8.37 8.39 1xvlC1 LEU 106 HA 0.06 0.34 0.82 -0.75 4.35 4.82 1xvlC1 LEU 106 HB2 0.07 0.05 -0.19 -0.04 1.64 1.52 1xvlC1 LEU 106 HB3 0.11 -0.09 -0.02 -0.04 1.64 1.60 1xvlC1 LEU 106 HG 0.06 -0.06 -0.26 -0.04 1.64 1.33 1xvlC1 LEU 106 HD13 0.04 0.04 -0.16 -0.04 0.93 0.81 1xvlC1 LEU 106 HD23 0.05 -0.01 -0.15 -0.04 0.89 0.74 1xvlC1 ILE 107 H 0.10 0.50 0.26 -0.55 8.25 8.56 1xvlC1 ILE 107 HA 0.13 0.17 1.12 -0.75 4.18 4.85 1xvlC1 ILE 107 HB 0.23 0.02 0.05 -0.04 1.89 2.14 1xvlC1 ILE 107 HG12 0.17 -0.06 -0.14 -0.04 1.49 1.41 1xvlC1 ILE 107 HG13 0.10 0.02 -0.43 -0.04 1.21 0.86 1xvlC1 ILE 107 HG23 0.38 -0.03 -0.26 -0.04 0.93 0.99 1xvlC1 ILE 107 HD13 0.08 0.04 -0.17 -0.04 0.88 0.79 1xvlC1 LEU 108 H 0.06 0.66 0.29 -0.55 8.37 8.83 1xvlC1 LEU 108 HA 0.03 0.21 0.87 -0.75 4.35 4.70 1xvlC1 LEU 108 HB2 -0.05 0.03 0.11 -0.04 1.64 1.69 1xvlC1 LEU 108 HB3 -0.11 -0.09 0.03 -0.04 1.64 1.43 1xvlC1 LEU 108 HG -0.14 0.03 -0.05 -0.04 1.64 1.44 1xvlC1 LEU 108 HD13 -0.04 -0.00 -0.21 -0.04 0.93 0.64 1xvlC1 LEU 108 HD23 -0.23 -0.00 -0.08 -0.04 0.89 0.54 1xvlC1 TYR 109 H -0.14 0.55 0.35 -0.55 8.29 8.50 1xvlC1 TYR 109 HA -0.27 -0.08 0.57 -0.75 4.56 4.03 1xvlC1 TYR 109 HB2 -0.89 -0.12 0.12 -0.04 3.06 2.13 1xvlC1 TYR 109 HB3 -1.08 0.21 -0.25 -0.04 2.98 1.81 1xvlC1 TYR 109 HD2 -0.32 -0.03 -0.15 -0.04 7.15 6.61 1xvlC1 TYR 109 HE2 0.00 -0.02 -0.23 -0.04 6.85 6.56 1xvlC1 ASN 110 H -0.04 0.09 0.16 -0.55 8.53 8.19 1xvlC1 ASN 110 HA -0.05 0.09 0.48 -0.75 4.76 4.52 1xvlC1 ASN 110 HB2 0.15 -0.06 0.13 -0.04 2.88 3.06 1xvlC1 ASN 110 HB3 0.06 -0.05 0.16 -0.04 2.79 2.93 1xvlC1 ASN 110 HD21 0.29 0.43 0.12 -0.04 7.03 7.83 1xvlC1 ASN 110 HD22 0.16 0.02 -0.02 -0.04 7.74 7.85 1xvlC1 GLY 111 H -0.04 -0.05 0.03 -0.55 8.43 7.83 1xvlC1 GLY 111 HA2 0.08 0.01 0.30 -0.51 4.01 3.90 1xvlC1 GLY 111 HA3 -0.19 0.26 0.77 -0.51 4.01 4.33 1xvlC1 MET 112 H 0.02 0.21 0.11 -0.55 8.47 8.26 1xvlC1 MET 112 HA 0.04 0.10 0.23 -0.75 4.52 4.14 1xvlC1 MET 112 HB2 0.04 0.18 0.05 -0.04 2.15 2.38 1xvlC1 MET 112 HB3 0.06 0.09 -0.06 -0.04 2.03 2.08 1xvlC1 MET 112 HG2 0.03 0.04 -0.10 -0.04 2.63 2.56 1xvlC1 MET 112 HG3 -0.01 -0.04 -0.32 -0.04 2.56 2.16 1xvlC1 MET 112 HE3 -0.04 -0.01 -0.11 -0.04 2.10 1.89 1xvlC1 ASN 113 H 0.07 -0.07 -0.34 -0.55 8.53 7.64 1xvlC1 ASN 113 HA 0.04 -0.06 0.11 -0.75 4.76 4.10 1xvlC1 ASN 113 HB2 0.06 0.22 -0.25 -0.04 2.88 2.87 1xvlC1 ASN 113 HB3 0.06 0.05 0.18 -0.04 2.79 3.04 1xvlC1 ASN 113 HD21 0.04 0.00 -0.01 -0.04 7.03 7.03 1xvlC1 ASN 113 HD22 0.05 0.06 0.01 -0.04 7.74 7.82 1xvlC1 LEU 114 H 0.01 0.07 -0.36 -0.55 8.37 7.55 1xvlC1 LEU 114 HA 0.07 0.19 0.54 -0.75 4.35 4.40 1xvlC1 LEU 114 HB2 -0.00 0.12 0.04 -0.04 1.64 1.76 1xvlC1 LEU 114 HB3 -0.04 -0.19 0.10 -0.04 1.64 1.46 1xvlC1 LEU 114 HG -0.33 -0.05 -0.38 -0.04 1.64 0.85 1xvlC1 LEU 114 HD13 -0.46 0.00 0.00 -0.04 0.93 0.43 1xvlC1 LEU 114 HD23 -0.08 -0.01 -0.06 -0.04 0.89 0.70 1xvlC1 GLU 115 H -0.13 -0.05 -0.10 -0.55 8.60 7.77 1xvlC1 GLU 115 HA -0.11 0.35 0.67 -0.75 4.29 4.45 1xvlC1 GLU 115 HB2 -1.77 0.03 0.11 -0.04 2.09 0.43 1xvlC1 GLU 115 HB3 -0.35 0.02 0.01 -0.04 1.99 1.63 1xvlC1 GLU 115 HG2 -0.38 -0.02 0.14 -0.04 2.34 2.04 1xvlC1 GLU 115 HG3 -0.77 0.09 0.08 -0.04 2.34 1.70 1xvlC1 ARG 116 H 0.08 0.68 -0.10 -0.55 8.46 8.57 1xvlC1 ARG 116 HA 0.03 -0.03 0.28 -0.75 4.34 3.87 1xvlC1 ARG 116 HB2 0.19 0.28 0.25 -0.04 1.90 2.58 1xvlC1 ARG 116 HB3 0.13 -0.04 0.03 -0.04 1.80 1.88 1xvlC1 ARG 116 HG2 0.09 -0.06 0.08 -0.04 1.67 1.74 1xvlC1 ARG 116 HG3 0.09 0.04 0.07 -0.04 1.67 1.83 1xvlC1 ARG 116 HD2 0.11 0.00 0.07 -0.04 3.22 3.36 1xvlC1 ARG 116 HD3 0.18 0.12 0.09 -0.04 3.22 3.56 1xvlC1 TRP 117 H -0.06 0.04 -0.75 -0.55 7.97 6.65 1xvlC1 TRP 117 HA 0.08 0.15 0.67 -0.75 4.62 4.77 1xvlC1 TRP 117 HB2 0.09 -0.06 0.02 -0.04 3.23 3.24 1xvlC1 TRP 117 HB3 0.08 0.27 0.00 -0.04 3.23 3.54 1xvlC1 TRP 117 HD1 0.11 0.10 -0.10 -0.04 7.22 7.29 1xvlC1 TRP 117 HE1 0.02 0.07 0.05 -0.04 10.20 10.30 1xvlC1 TRP 117 HE3 0.04 -0.04 -0.36 -0.04 7.59 7.19 1xvlC1 TRP 117 HZ2 -0.11 0.01 0.02 -0.04 7.44 7.32 1xvlC1 TRP 117 HZ3 -0.82 0.05 -0.11 -0.04 7.13 6.21 1xvlC1 TRP 117 HH2 -0.12 0.01 -0.01 -0.04 7.19 7.03 1xvlC1 PHE 118 H -0.55 0.72 0.00 -0.55 8.34 7.96 1xvlC1 PHE 118 HA -0.24 0.07 0.35 -0.75 4.62 4.04 1xvlC1 PHE 118 HB2 -0.97 -0.04 0.14 -0.04 3.15 2.24 1xvlC1 PHE 118 HB3 -0.46 -0.02 0.04 -0.04 3.06 2.58 1xvlC1 PHE 118 HD2 -0.69 -0.02 -0.11 -0.04 7.28 6.42 1xvlC1 PHE 118 HE2 -0.38 0.05 -0.15 -0.04 7.38 6.86 1xvlC1 PHE 118 HZ -0.11 0.13 -0.19 -0.04 7.32 7.11 1xvlC1 GLU 119 H -0.04 0.20 -0.16 -0.55 8.60 8.06 1xvlC1 GLU 119 HA -0.21 0.09 0.42 -0.75 4.29 3.83 1xvlC1 GLU 119 HB2 -0.01 0.05 0.05 -0.04 2.09 2.14 1xvlC1 GLU 119 HB3 -0.04 0.06 -0.00 -0.04 1.99 1.96 1xvlC1 GLU 119 HG2 -0.02 0.00 0.00 -0.04 2.34 2.29 1xvlC1 GLU 119 HG3 0.01 -0.06 0.02 -0.04 2.34 2.26 1xvlC1 GLN 120 H 0.04 0.17 -0.23 -0.55 8.47 7.91 1xvlC1 GLN 120 HA 0.00 0.08 0.45 -0.75 4.36 4.14 1xvlC1 GLN 120 HB2 0.07 -0.01 0.08 -0.04 2.15 2.25 1xvlC1 GLN 120 HB3 0.16 0.12 0.11 -0.04 2.02 2.37 1xvlC1 GLN 120 HG2 0.09 0.01 -0.03 -0.04 2.40 2.42 1xvlC1 GLN 120 HG3 0.09 0.01 -0.25 -0.04 2.39 2.21 1xvlC1 GLN 120 HE21 0.02 -0.01 -0.01 -0.04 6.97 6.93 1xvlC1 GLN 120 HE22 0.04 0.01 -0.01 -0.04 7.69 7.68 1xvlC1 PHE 121 H 0.24 0.38 -0.10 -0.55 8.34 8.31 1xvlC1 PHE 121 HA 0.05 0.02 0.34 -0.75 4.62 4.27 1xvlC1 PHE 121 HB2 0.47 0.00 0.01 -0.04 3.15 3.59 1xvlC1 PHE 121 HB3 0.04 0.05 0.08 -0.04 3.06 3.18 1xvlC1 PHE 121 HD2 0.09 -0.02 -0.11 -0.04 7.28 7.19 1xvlC1 PHE 121 HE2 0.21 -0.03 -0.30 -0.04 7.38 7.23 1xvlC1 PHE 121 HZ 0.14 0.10 -0.05 -0.04 7.32 7.47 1xvlC1 LEU 122 H -0.37 0.51 -0.24 -0.55 8.37 7.73 1xvlC1 LEU 122 HA -0.56 0.02 0.34 -0.75 4.35 3.41 1xvlC1 LEU 122 HB2 -0.62 0.09 0.16 -0.04 1.64 1.22 1xvlC1 LEU 122 HB3 -0.28 0.06 0.05 -0.04 1.64 1.43 1xvlC1 LEU 122 HG -0.32 -0.11 -0.03 -0.04 1.64 1.14 1xvlC1 LEU 122 HD13 -0.15 0.01 -0.05 -0.04 0.93 0.70 1xvlC1 LEU 122 HD23 -0.60 -0.01 -0.07 -0.04 0.89 0.17 1xvlC1 GLY 123 H -0.16 0.27 -0.24 -0.55 8.43 7.76 1xvlC1 GLY 123 HA2 -0.11 0.03 0.37 -0.51 4.01 3.79 1xvlC1 GLY 123 HA3 -0.08 -0.05 0.31 -0.51 4.01 3.68 1xvlC1 ASN 124 H -0.12 0.26 -0.36 -0.55 8.53 7.76 1xvlC1 ASN 124 HA -0.04 0.00 0.54 -0.75 4.76 4.50 1xvlC1 ASN 124 HB2 -0.03 0.09 0.06 -0.04 2.88 2.96 1xvlC1 ASN 124 HB3 0.00 -0.12 0.04 -0.04 2.79 2.68 1xvlC1 ASN 124 HD21 0.08 -0.06 -0.12 -0.04 7.03 6.89 1xvlC1 ASN 124 HD22 0.14 -0.04 -0.09 -0.04 7.74 7.70 1xvlC1 VAL 125 H -0.24 0.43 -0.23 -0.55 8.24 7.65 1xvlC1 VAL 125 HA -0.10 0.04 0.71 -0.75 4.13 4.02 1xvlC1 VAL 125 HB -0.14 -0.08 -0.01 -0.04 2.12 1.85 1xvlC1 VAL 125 HG13 -0.47 0.05 -0.10 -0.04 0.97 0.42 1xvlC1 VAL 125 HG23 -0.21 0.03 -0.17 -0.04 0.95 0.55 1xvlC1 LYS 126 H -0.07 0.00 0.08 -0.55 8.42 7.87 1xvlC1 LYS 126 HA -0.08 0.29 0.84 -0.75 4.32 4.62 1xvlC1 LYS 126 HB2 -0.04 -0.13 0.10 -0.04 1.87 1.77 1xvlC1 LYS 126 HB3 -0.04 -0.03 0.01 -0.04 1.79 1.69 1xvlC1 LYS 126 HG2 -0.06 0.31 -0.87 -0.04 1.46 0.80 1xvlC1 LYS 126 HG3 -0.04 -0.07 -0.17 -0.04 1.46 1.14 1xvlC1 LYS 126 HD2 -0.05 0.02 0.03 -0.04 1.69 1.65 1xvlC1 LYS 126 HD3 -0.04 0.04 -0.03 -0.04 1.68 1.61 1xvlC1 LYS 126 HE2 -0.03 -0.03 -0.02 -0.04 2.99 2.87 1xvlC1 LYS 126 HE3 -0.03 -0.04 -0.01 -0.04 2.99 2.87 1xvlC1 ASP 127 H -0.04 0.08 0.15 -0.55 8.40 8.05 1xvlC1 ASP 127 HA -0.02 0.06 0.39 -0.75 4.63 4.30 1xvlC1 ASP 127 HB2 -0.01 0.05 0.28 -0.04 2.71 2.99 1xvlC1 ASP 127 HB3 -0.02 -0.05 0.17 -0.04 2.70 2.76 1xvlC1 VAL 128 H -0.05 0.58 -0.61 -0.55 8.24 7.62 1xvlC1 VAL 128 HA -0.00 0.25 0.93 -0.75 4.13 4.55 1xvlC1 VAL 128 HB -0.05 -0.13 -0.09 -0.04 2.12 1.81 1xvlC1 VAL 128 HG13 0.02 0.05 -0.31 -0.04 0.97 0.69 1xvlC1 VAL 128 HG23 -0.01 0.03 -0.21 -0.04 0.95 0.72 1xvlC1 PRO 129 HA 0.01 0.07 0.58 -0.51 4.44 4.59 1xvlC1 PRO 129 HB2 0.03 -0.02 0.05 -0.04 2.28 2.30 1xvlC1 PRO 129 HB3 0.01 -0.00 0.10 -0.04 2.02 2.09 1xvlC1 PRO 129 HG2 0.03 -0.00 0.15 -0.04 2.03 2.17 1xvlC1 PRO 129 HG3 0.02 0.01 0.11 -0.04 2.03 2.12 1xvlC1 PRO 129 HD2 0.01 0.37 0.35 -0.04 3.68 4.37 1xvlC1 PRO 129 HD3 0.00 0.08 0.10 -0.04 3.65 3.80 1xvlC1 SER 130 H 0.07 0.20 0.23 -0.55 8.46 8.41 1xvlC1 SER 130 HA 0.13 0.08 0.88 -0.75 4.49 4.83 1xvlC1 SER 130 HB2 0.35 0.11 0.08 -0.04 3.95 4.45 1xvlC1 SER 130 HB3 0.21 0.06 -0.18 -0.04 3.93 3.98 1xvlC1 VAL 131 H 0.13 0.43 0.23 -0.55 8.24 8.48 1xvlC1 VAL 131 HA 0.06 0.17 0.97 -0.75 4.13 4.57 1xvlC1 VAL 131 HB -0.06 0.04 -0.01 -0.04 2.12 2.05 1xvlC1 VAL 131 HG13 -0.01 0.02 -0.22 -0.04 0.97 0.72 1xvlC1 VAL 131 HG23 -0.10 -0.01 -0.14 -0.04 0.95 0.66 1xvlC1 VAL 132 H -0.08 0.18 0.15 -0.55 8.24 7.94 1xvlC1 VAL 132 HA -0.91 0.25 0.78 -0.75 4.13 3.49 1xvlC1 VAL 132 HB -0.33 0.02 0.04 -0.04 2.12 1.81 1xvlC1 VAL 132 HG13 -0.11 -0.02 0.11 -0.04 0.97 0.90 1xvlC1 VAL 132 HG23 -0.46 -0.08 -0.10 -0.04 0.95 0.27 1xvlC1 LEU 133 H -0.35 0.55 0.29 -0.55 8.37 8.31 1xvlC1 LEU 133 HA -0.18 0.15 0.52 -0.75 4.35 4.09 1xvlC1 LEU 133 HB2 -0.00 -0.04 0.06 -0.04 1.64 1.62 1xvlC1 LEU 133 HB3 0.11 0.01 0.17 -0.04 1.64 1.89 1xvlC1 LEU 133 HG -0.15 -0.02 -0.02 -0.04 1.64 1.40 1xvlC1 LEU 133 HD13 -0.09 -0.01 -0.07 -0.04 0.93 0.72 1xvlC1 LEU 133 HD23 -0.15 0.03 -0.22 -0.04 0.89 0.50 1xvlC1 THR 134 H -0.24 0.06 -0.61 -0.55 8.28 6.94 1xvlC1 THR 134 HA -0.42 0.26 0.79 -0.75 4.39 4.27 1xvlC1 THR 134 HB -0.16 -0.06 -0.03 -0.04 4.32 4.04 1xvlC1 THR 134 HG23 -0.16 -0.02 0.04 -0.04 1.22 1.04 1xvlC1 GLU 135 H -0.17 0.26 -0.11 -0.55 8.60 8.03 1xvlC1 GLU 135 HA -0.08 -0.05 0.36 -0.75 4.29 3.76 1xvlC1 GLU 135 HB2 -0.09 0.05 0.16 -0.04 2.09 2.17 1xvlC1 GLU 135 HB3 -0.10 0.02 0.13 -0.04 1.99 2.01 1xvlC1 GLU 135 HG2 -0.05 0.03 -0.09 -0.04 2.34 2.18 1xvlC1 GLU 135 HG3 -0.05 -0.03 0.03 -0.04 2.34 2.25 1xvlC1 GLY 136 H -0.07 0.02 0.35 -0.55 8.43 8.19 1xvlC1 GLY 136 HA2 -0.04 -0.06 0.29 -0.51 4.01 3.69 1xvlC1 GLY 136 HA3 -0.06 0.17 0.84 -0.51 4.01 4.45 1xvlC1 ILE 137 H -0.06 0.18 0.20 -0.55 8.25 8.01 1xvlC1 ILE 137 HA -0.04 0.15 0.88 -0.75 4.18 4.42 1xvlC1 ILE 137 HB -0.12 -0.01 0.03 -0.04 1.89 1.75 1xvlC1 ILE 137 HG12 -0.15 0.04 -0.57 -0.04 1.49 0.77 1xvlC1 ILE 137 HG13 -0.23 -0.04 -0.11 -0.04 1.21 0.79 1xvlC1 ILE 137 HG23 -0.01 -0.03 -0.29 -0.04 0.93 0.56 1xvlC1 ILE 137 HD13 -0.05 0.02 0.11 -0.04 0.88 0.92 1xvlC1 GLU 138 H 0.01 0.17 0.07 -0.55 8.60 8.30 1xvlC1 GLU 138 HA 0.01 0.15 0.74 -0.75 4.29 4.45 1xvlC1 GLU 138 HB2 0.01 0.06 0.00 -0.04 2.09 2.13 1xvlC1 GLU 138 HB3 0.00 -0.01 0.05 -0.04 1.99 1.99 1xvlC1 GLU 138 HG2 0.01 -0.04 0.12 -0.04 2.34 2.40 1xvlC1 GLU 138 HG3 0.02 0.00 0.11 -0.04 2.34 2.43 1xvlC1 PRO 139 HA 0.27 -0.00 0.42 -0.51 4.44 4.61 1xvlC1 PRO 139 HB2 0.10 -0.05 -0.11 -0.04 2.28 2.18 1xvlC1 PRO 139 HB3 0.09 0.01 -0.00 -0.04 2.02 2.08 1xvlC1 PRO 139 HG2 0.03 0.03 0.08 -0.04 2.03 2.13 1xvlC1 PRO 139 HG3 0.03 0.01 0.06 -0.04 2.03 2.09 1xvlC1 PRO 139 HD2 0.02 0.03 0.29 -0.04 3.68 3.98 1xvlC1 PRO 139 HD3 0.02 0.40 0.31 -0.04 3.65 4.34 1xvlC1 ILE 140 H -0.03 0.09 0.16 -0.55 8.25 7.93 1xvlC1 ILE 140 HA -0.11 0.13 0.55 -0.75 4.18 4.00 1xvlC1 ILE 140 HB -0.82 -0.10 0.17 -0.04 1.89 1.10 1xvlC1 ILE 140 HG12 -0.42 -0.03 0.09 -0.04 1.49 1.09 1xvlC1 ILE 140 HG13 -0.44 -0.02 0.01 -0.04 1.21 0.71 1xvlC1 ILE 140 HG23 -0.22 0.08 -0.07 -0.04 0.93 0.69 1xvlC1 ILE 140 HD13 -0.10 0.02 -0.05 -0.04 0.88 0.70 1xvlC1 PRO 141 HA 0.00 0.05 0.27 -0.51 4.44 4.25 1xvlC1 PRO 141 HB2 -0.01 0.01 -0.02 -0.04 2.28 2.22 1xvlC1 PRO 141 HB3 -0.01 0.03 0.04 -0.04 2.02 2.05 1xvlC1 PRO 141 HG2 -0.04 -0.00 -0.07 -0.04 2.03 1.87 1xvlC1 PRO 141 HG3 -0.02 0.03 0.02 -0.04 2.03 2.01 1xvlC1 PRO 141 HD2 -0.06 0.03 0.22 -0.04 3.68 3.83 1xvlC1 PRO 141 HD3 -0.03 0.25 0.21 -0.04 3.65 4.05 1xvlC1 ILE 142 H 0.00 0.31 0.09 -0.55 8.25 8.11 1xvlC1 ILE 142 HA -0.02 0.11 0.65 -0.75 4.18 4.15 1xvlC1 ILE 142 HB -0.01 0.09 -0.27 -0.04 1.89 1.66 1xvlC1 ILE 142 HG12 -0.00 0.05 -0.03 -0.04 1.49 1.45 1xvlC1 ILE 142 HG13 0.00 -0.05 -0.03 -0.04 1.21 1.10 1xvlC1 ILE 142 HG23 0.03 0.03 -0.24 -0.04 0.93 0.71 1xvlC1 ILE 142 HD13 -0.04 -0.00 0.10 -0.04 0.88 0.90 1xvlC1 ALA 143 H -0.01 0.17 0.07 -0.55 8.40 8.09 1xvlC1 ALA 143 HA 0.01 0.00 0.34 -0.75 4.34 3.94 1xvlC1 ALA 143 HB3 0.01 0.02 0.15 -0.04 1.41 1.54 1xvlC1 ASP 144 H 0.01 0.18 0.42 -0.55 8.40 8.46 1xvlC1 ASP 144 HA 0.02 0.10 0.22 -0.75 4.63 4.22 1xvlC1 ASP 144 HB2 0.01 -0.01 0.32 -0.04 2.71 3.00 1xvlC1 ASP 144 HB3 0.02 -0.05 0.11 -0.04 2.70 2.73 1xvlC1 ASP 149 HA 0.01 -0.04 0.15 -0.75 4.63 4.00 1xvlC1 ASP 149 HB2 0.01 -0.03 0.09 -0.04 2.71 2.74 1xvlC1 ASP 149 HB3 0.02 -0.00 0.10 -0.04 2.70 2.77 1xvlC1 LYS 150 H 0.03 0.24 0.03 -0.55 8.42 8.16 1xvlC1 LYS 150 HA 0.04 0.12 0.85 -0.75 4.32 4.57 1xvlC1 LYS 150 HB2 0.04 0.00 0.18 -0.04 1.87 2.06 1xvlC1 LYS 150 HB3 0.05 0.03 0.08 -0.04 1.79 1.91 1xvlC1 LYS 150 HG2 0.03 -0.02 -0.07 -0.04 1.46 1.36 1xvlC1 LYS 150 HG3 0.03 -0.00 0.07 -0.04 1.46 1.53 1xvlC1 LYS 150 HD2 0.03 0.12 0.05 -0.04 1.69 1.85 1xvlC1 LYS 150 HD3 0.03 -0.05 -0.02 -0.04 1.68 1.60 1xvlC1 LYS 150 HE2 0.05 0.06 0.03 -0.04 2.99 3.09 1xvlC1 LYS 150 HE3 0.04 -0.06 0.02 -0.04 2.99 2.94 1xvlC1 PRO 151 HA 0.06 0.03 0.15 -0.51 4.44 4.17 1xvlC1 PRO 151 HB2 0.07 -0.02 -0.16 -0.04 2.28 2.13 1xvlC1 PRO 151 HB3 0.05 0.04 -0.01 -0.04 2.02 2.06 1xvlC1 PRO 151 HG2 0.05 0.08 -0.03 -0.04 2.03 2.09 1xvlC1 PRO 151 HG3 0.04 -0.03 0.01 -0.04 2.03 2.01 1xvlC1 PRO 151 HD2 0.04 0.11 0.20 -0.04 3.68 3.99 1xvlC1 PRO 151 HD3 0.03 0.17 -0.00 -0.04 3.65 3.81 1xvlC1 ASN 152 H 0.13 0.23 -0.01 -0.55 8.53 8.33 1xvlC1 ASN 152 HA 0.18 0.22 0.80 -0.75 4.76 5.20 1xvlC1 ASN 152 HB2 0.08 0.10 0.00 -0.04 2.88 3.02 1xvlC1 ASN 152 HB3 0.20 0.01 0.20 -0.04 2.79 3.17 1xvlC1 ASN 152 HD21 -0.08 0.11 -0.01 -0.04 7.03 7.01 1xvlC1 ASN 152 HD22 0.03 0.03 -0.03 -0.04 7.74 7.73 1xvlC1 PRO 153 HA 0.04 0.04 0.31 -0.51 4.44 4.31 1xvlC1 PRO 153 HB2 -0.02 -0.13 -0.02 -0.04 2.28 2.08 1xvlC1 PRO 153 HB3 0.04 0.11 -0.02 -0.04 2.02 2.12 1xvlC1 PRO 153 HG2 -0.17 -0.07 0.05 -0.04 2.03 1.80 1xvlC1 PRO 153 HG3 0.12 0.11 0.04 -0.04 2.03 2.26 1xvlC1 PRO 153 HD2 0.23 0.11 0.29 -0.04 3.68 4.27 1xvlC1 PRO 153 HD3 0.12 0.47 0.08 -0.04 3.65 4.28 1xvlC1 HIS 154 H 0.23 0.19 -0.38 -0.55 8.41 7.91 1xvlC1 HIS 154 HA -1.73 0.04 0.51 -0.75 4.63 2.69 1xvlC1 HIS 154 HB2 -0.35 0.14 0.25 -0.04 3.26 3.26 1xvlC1 HIS 154 HB3 -1.04 -0.02 0.19 -0.04 3.20 2.29 1xvlC1 HIS 154 HD2 -0.10 -0.05 -0.05 -0.04 6.97 6.74 1xvlC1 HIS 154 HE1 0.24 0.06 0.04 -0.04 7.75 8.04 1xvlC1 ALA 155 H -0.35 0.58 -0.30 -0.55 8.40 7.78 1xvlC1 ALA 155 HA -1.77 0.08 0.47 -0.75 4.34 2.37 1xvlC1 ALA 155 HB3 -0.39 0.03 0.01 -0.04 1.41 1.02 1xvlC1 TRP 156 H -0.35 0.08 -0.38 -0.55 7.97 6.77 1xvlC1 TRP 156 HA -0.00 0.15 0.44 -0.75 4.62 4.45 1xvlC1 TRP 156 HB2 -0.64 0.03 0.00 -0.04 3.23 2.58 1xvlC1 TRP 156 HB3 -0.76 -0.03 -0.01 -0.04 3.23 2.39 1xvlC1 TRP 156 HD1 0.08 0.06 -0.33 -0.04 7.22 6.98 1xvlC1 TRP 156 HE1 0.11 0.19 0.02 -0.04 10.20 10.47 1xvlC1 TRP 156 HE3 -0.03 0.02 0.03 -0.04 7.59 7.58 1xvlC1 TRP 156 HZ2 0.07 -0.00 -0.33 -0.04 7.44 7.14 1xvlC1 TRP 156 HZ3 -0.14 0.04 -0.13 -0.04 7.13 6.86 1xvlC1 TRP 156 HH2 -0.44 -0.05 -0.11 -0.04 7.19 6.56 1xvlC1 MET 157 H -0.47 0.21 -0.29 -0.55 8.47 7.37 1xvlC1 MET 157 HA 0.22 0.13 0.42 -0.75 4.52 4.53 1xvlC1 MET 157 HB2 -0.09 -0.07 0.06 -0.04 2.15 2.00 1xvlC1 MET 157 HB3 0.07 0.06 0.02 -0.04 2.03 2.14 1xvlC1 MET 157 HG2 -0.67 -0.06 0.02 -0.04 2.63 1.89 1xvlC1 MET 157 HG3 -0.27 0.02 -0.03 -0.04 2.56 2.24 1xvlC1 MET 157 HE3 0.22 0.03 0.04 -0.04 2.10 2.35 1xvlC1 SER 158 H 0.05 0.12 -0.36 -0.55 8.46 7.73 1xvlC1 SER 158 HA 0.12 0.31 0.63 -0.75 4.49 4.80 1xvlC1 SER 158 HB2 0.11 0.08 -0.10 -0.04 3.95 4.00 1xvlC1 SER 158 HB3 0.11 0.04 0.15 -0.04 3.93 4.19 1xvlC1 PRO 159 HA 0.15 0.02 0.33 -0.51 4.44 4.43 1xvlC1 PRO 159 HB2 0.05 0.17 0.02 -0.04 2.28 2.48 1xvlC1 PRO 159 HB3 0.04 0.01 0.08 -0.04 2.02 2.11 1xvlC1 PRO 159 HG2 0.08 -0.02 0.07 -0.04 2.03 2.12 1xvlC1 PRO 159 HG3 0.18 0.17 0.01 -0.04 2.03 2.35 1xvlC1 PRO 159 HD2 0.16 0.08 0.32 -0.04 3.68 4.20 1xvlC1 PRO 159 HD3 0.16 0.32 0.21 -0.04 3.65 4.30 1xvlC1 ARG 160 H 0.03 0.09 -0.48 -0.55 8.46 7.55 1xvlC1 ARG 160 HA 0.02 0.13 0.48 -0.75 4.34 4.22 1xvlC1 ARG 160 HB2 -0.03 0.08 0.07 -0.04 1.90 1.98 1xvlC1 ARG 160 HB3 0.00 -0.04 0.02 -0.04 1.80 1.75 1xvlC1 ARG 160 HG2 -0.02 0.02 -0.00 -0.04 1.67 1.63 1xvlC1 ARG 160 HG3 0.00 -0.03 -0.05 -0.04 1.67 1.55 1xvlC1 ARG 160 HD2 0.00 0.03 0.05 -0.04 3.22 3.26 1xvlC1 ARG 160 HD3 -0.01 0.04 0.02 -0.04 3.22 3.22 1xvlC1 ASN 161 H 0.07 0.18 -0.06 -0.55 8.53 8.17 1xvlC1 ASN 161 HA 0.04 0.05 0.52 -0.75 4.76 4.62 1xvlC1 ASN 161 HB2 0.10 0.14 0.24 -0.04 2.88 3.32 1xvlC1 ASN 161 HB3 0.06 -0.02 0.02 -0.04 2.79 2.81 1xvlC1 ASN 161 HD21 0.09 0.02 0.02 -0.04 7.03 7.12 1xvlC1 ASN 161 HD22 0.01 -0.02 0.04 -0.04 7.74 7.73 1xvlC1 ALA 162 H 0.19 0.72 -0.06 -0.55 8.40 8.71 1xvlC1 ALA 162 HA 0.58 -0.05 0.33 -0.75 4.34 4.44 1xvlC1 ALA 162 HB3 0.29 0.07 -0.00 -0.04 1.41 1.72 1xvlC1 LEU 163 H 0.10 0.30 -0.92 -0.55 8.37 7.31 1xvlC1 LEU 163 HA 0.06 0.03 0.46 -0.75 4.35 4.14 1xvlC1 LEU 163 HB2 0.03 0.30 0.13 -0.04 1.64 2.06 1xvlC1 LEU 163 HB3 0.03 -0.09 -0.02 -0.04 1.64 1.52 1xvlC1 LEU 163 HG 0.03 0.37 0.13 -0.04 1.64 2.13 1xvlC1 LEU 163 HD13 0.01 -0.02 0.02 -0.04 0.93 0.91 1xvlC1 LEU 163 HD23 -0.00 -0.03 0.02 -0.04 0.89 0.83 1xvlC1 VAL 164 H 0.03 0.47 -0.07 -0.55 8.24 8.12 1xvlC1 VAL 164 HA -0.02 0.02 0.44 -0.75 4.13 3.82 1xvlC1 VAL 164 HB -0.10 0.04 -0.04 -0.04 2.12 1.99 1xvlC1 VAL 164 HG13 -0.03 0.03 0.09 -0.04 0.97 1.02 1xvlC1 VAL 164 HG23 -0.22 0.17 -0.13 -0.04 0.95 0.72 1xvlC1 TYR 165 H 0.13 0.26 -0.42 -0.55 8.29 7.71 1xvlC1 TYR 165 HA -0.07 0.17 0.39 -0.75 4.56 4.29 1xvlC1 TYR 165 HB2 -0.02 0.36 0.17 -0.04 3.06 3.52 1xvlC1 TYR 165 HB3 -0.09 -0.09 -0.09 -0.04 2.98 2.67 1xvlC1 TYR 165 HD2 -0.06 -0.03 -0.06 -0.04 7.15 6.96 1xvlC1 TYR 165 HE2 -0.02 -0.05 -0.38 -0.04 6.85 6.36 1xvlC1 VAL 166 H 0.14 0.48 -0.15 -0.55 8.24 8.17 1xvlC1 VAL 166 HA 0.10 -0.00 0.39 -0.75 4.13 3.86 1xvlC1 VAL 166 HB 0.10 0.13 0.08 -0.04 2.12 2.39 1xvlC1 VAL 166 HG13 0.24 -0.00 -0.04 -0.04 0.97 1.13 1xvlC1 VAL 166 HG23 0.17 0.08 0.03 -0.04 0.95 1.19 1xvlC1 GLU 167 H 0.04 0.52 -0.24 -0.55 8.60 8.37 1xvlC1 GLU 167 HA 0.02 -0.01 0.38 -0.75 4.29 3.93 1xvlC1 GLU 167 HB2 0.02 0.07 0.10 -0.04 2.09 2.23 1xvlC1 GLU 167 HB3 -0.01 0.11 0.17 -0.04 1.99 2.22 1xvlC1 GLU 167 HG2 -0.00 -0.00 -0.01 -0.04 2.34 2.28 1xvlC1 GLU 167 HG3 -0.01 0.00 -0.13 -0.04 2.34 2.16 1xvlC1 ASN 168 H -0.04 0.92 -0.09 -0.55 8.53 8.78 1xvlC1 ASN 168 HA -0.08 -0.01 0.37 -0.75 4.76 4.29 1xvlC1 ASN 168 HB2 -0.10 0.16 0.15 -0.04 2.88 3.05 1xvlC1 ASN 168 HB3 -0.13 -0.12 -0.08 -0.04 2.79 2.42 1xvlC1 ASN 168 HD21 -0.18 0.05 -0.62 -0.04 7.03 6.25 1xvlC1 ASN 168 HD22 -0.24 0.22 -0.43 -0.04 7.74 7.24 1xvlC1 ILE 169 H -0.08 0.68 -0.20 -0.55 8.25 8.10 1xvlC1 ILE 169 HA -0.35 -0.04 0.36 -0.75 4.18 3.39 1xvlC1 ILE 169 HB -0.09 0.17 0.12 -0.04 1.89 2.05 1xvlC1 ILE 169 HG12 -0.19 -0.13 -0.03 -0.04 1.49 1.10 1xvlC1 ILE 169 HG13 -0.06 0.56 0.10 -0.04 1.21 1.76 1xvlC1 ILE 169 HG23 -0.45 -0.03 -0.15 -0.04 0.93 0.25 1xvlC1 ILE 169 HD13 -0.06 -0.05 -0.21 -0.04 0.88 0.52 1xvlC1 ARG 170 H -0.05 0.76 -0.17 -0.55 8.46 8.45 1xvlC1 ARG 170 HA 0.05 -0.03 0.35 -0.75 4.34 3.96 1xvlC1 ARG 170 HB2 0.06 0.15 0.11 -0.04 1.90 2.18 1xvlC1 ARG 170 HB3 0.03 0.11 0.11 -0.04 1.80 2.00 1xvlC1 ARG 170 HG2 0.16 -0.08 -0.15 -0.04 1.67 1.57 1xvlC1 ARG 170 HG3 0.11 0.00 -0.06 -0.04 1.67 1.68 1xvlC1 ARG 170 HD2 0.07 -0.01 -0.40 -0.04 3.22 2.84 1xvlC1 ARG 170 HD3 0.11 -0.06 -0.13 -0.04 3.22 3.09 1xvlC1 GLN 171 H -0.05 0.62 -0.19 -0.55 8.47 8.30 1xvlC1 GLN 171 HA 0.00 -0.02 0.38 -0.75 4.36 3.97 1xvlC1 GLN 171 HB2 -0.06 0.15 0.16 -0.04 2.15 2.37 1xvlC1 GLN 171 HB3 -0.03 -0.05 -0.03 -0.04 2.02 1.87 1xvlC1 GLN 171 HG2 -0.01 -0.06 0.00 -0.04 2.40 2.30 1xvlC1 GLN 171 HG3 -0.01 0.01 0.02 -0.04 2.39 2.37 1xvlC1 GLN 171 HE21 -0.03 -0.01 -0.03 -0.04 6.97 6.86 1xvlC1 GLN 171 HE22 -0.03 -0.02 -0.02 -0.04 7.69 7.57 1xvlC1 ALA 172 H -0.16 0.57 -0.20 -0.55 8.40 8.06 1xvlC1 ALA 172 HA -0.08 -0.01 0.30 -0.75 4.34 3.80 1xvlC1 ALA 172 HB3 -0.29 0.03 0.04 -0.04 1.41 1.14 1xvlC1 PHE 173 H -0.19 0.51 -0.34 -0.55 8.34 7.77 1xvlC1 PHE 173 HA -0.22 0.07 0.68 -0.75 4.62 4.39 1xvlC1 PHE 173 HB2 -0.39 0.11 0.07 -0.04 3.15 2.90 1xvlC1 PHE 173 HB3 -1.21 -0.06 -0.07 -0.04 3.06 1.68 1xvlC1 PHE 173 HD2 -0.23 0.00 -0.19 -0.04 7.28 6.83 1xvlC1 PHE 173 HE2 -0.09 0.04 -0.09 -0.04 7.38 7.19 1xvlC1 PHE 173 HZ -0.09 -0.02 -0.10 -0.04 7.32 7.07 1xvlC1 VAL 174 H 0.06 0.71 0.02 -0.55 8.24 8.48 1xvlC1 VAL 174 HA 0.18 0.02 0.20 -0.75 4.13 3.77 1xvlC1 VAL 174 HB 0.11 -0.08 0.07 -0.04 2.12 2.18 1xvlC1 VAL 174 HG13 0.16 0.11 0.02 -0.04 0.97 1.22 1xvlC1 VAL 174 HG23 0.05 0.03 -0.13 -0.04 0.95 0.86 1xvlC1 GLU 175 H 0.03 0.27 -0.73 -0.55 8.60 7.62 1xvlC1 GLU 175 HA 0.03 0.06 0.56 -0.75 4.29 4.19 1xvlC1 GLU 175 HB2 0.01 0.01 0.01 -0.04 2.09 2.08 1xvlC1 GLU 175 HB3 0.01 0.14 0.02 -0.04 1.99 2.12 1xvlC1 GLU 175 HG2 0.02 0.02 -0.19 -0.04 2.34 2.15 1xvlC1 GLU 175 HG3 0.02 -0.06 0.03 -0.04 2.34 2.29 1xvlC1 LEU 176 H 0.05 0.20 -0.21 -0.55 8.37 7.87 1xvlC1 LEU 176 HA 0.04 0.10 0.65 -0.75 4.35 4.38 1xvlC1 LEU 176 HB2 0.07 0.06 0.08 -0.04 1.64 1.81 1xvlC1 LEU 176 HB3 0.09 0.01 0.16 -0.04 1.64 1.87 1xvlC1 LEU 176 HG 0.02 -0.04 -0.11 -0.04 1.64 1.47 1xvlC1 LEU 176 HD13 0.04 -0.00 -0.02 -0.04 0.93 0.90 1xvlC1 LEU 176 HD23 0.07 -0.03 -0.10 -0.04 0.89 0.78 1xvlC1 ASP 177 H 0.05 0.81 -0.04 -0.55 8.40 8.68 1xvlC1 ASP 177 HA 0.06 0.15 0.82 -0.75 4.63 4.91 1xvlC1 ASP 177 HB2 0.00 0.03 -0.05 -0.04 2.71 2.65 1xvlC1 ASP 177 HB3 0.41 -0.08 0.15 -0.04 2.70 3.13 1xvlC1 PRO 178 HA 0.10 0.13 0.43 -0.51 4.44 4.59 1xvlC1 PRO 178 HB2 0.05 -0.05 0.00 -0.04 2.28 2.24 1xvlC1 PRO 178 HB3 0.05 0.16 0.12 -0.04 2.02 2.30 1xvlC1 PRO 178 HG2 0.04 -0.07 -0.03 -0.04 2.03 1.92 1xvlC1 PRO 178 HG3 0.03 0.06 -0.01 -0.04 2.03 2.07 1xvlC1 PRO 178 HD2 0.05 0.18 -0.13 -0.04 3.68 3.74 1xvlC1 PRO 178 HD3 0.05 0.29 -0.43 -0.04 3.65 3.51 1xvlC1 ASP 179 H 0.07 0.08 -0.58 -0.55 8.40 7.42 1xvlC1 ASP 179 HA 0.05 0.10 0.55 -0.75 4.63 4.58 1xvlC1 ASP 179 HB2 0.02 -0.01 0.08 -0.04 2.71 2.76 1xvlC1 ASP 179 HB3 0.01 0.01 -0.01 -0.04 2.70 2.67 1xvlC1 ASN 180 H 0.08 0.29 -0.02 -0.55 8.53 8.34 1xvlC1 ASN 180 HA 0.03 0.12 0.68 -0.75 4.76 4.84 1xvlC1 ASN 180 HB2 -0.18 0.12 0.11 -0.04 2.88 2.89 1xvlC1 ASN 180 HB3 -0.76 -0.07 0.21 -0.04 2.79 2.13 1xvlC1 ASN 180 HD21 -0.28 0.04 -0.00 -0.04 7.03 6.74 1xvlC1 ASN 180 HD22 -0.82 -0.04 0.03 -0.04 7.74 6.88 1xvlC1 ALA 181 H 0.14 0.32 -0.67 -0.55 8.40 7.64 1xvlC1 ALA 181 HA 0.37 0.03 0.30 -0.75 4.34 4.27 1xvlC1 ALA 181 HB3 0.13 0.04 0.06 -0.04 1.41 1.59 1xvlC1 LYS 182 H 0.09 0.24 -0.19 -0.55 8.42 8.00 1xvlC1 LYS 182 HA 0.02 0.03 0.29 -0.75 4.32 3.91 1xvlC1 TYR 183 H 0.22 0.22 -0.48 -0.55 8.29 7.70 1xvlC1 TYR 183 HA -0.10 0.03 0.54 -0.75 4.56 4.28 1xvlC1 TYR 183 HB2 -0.59 0.19 0.27 -0.04 3.06 2.90 1xvlC1 TYR 183 HB3 -0.28 0.01 0.05 -0.04 2.98 2.72 1xvlC1 TYR 183 HD2 -0.15 -0.03 0.04 -0.04 7.15 6.97 1xvlC1 TYR 183 HE2 -0.08 0.01 0.01 -0.04 6.85 6.75 1xvlC1 TYR 184 H -0.44 0.43 0.15 -0.55 8.29 7.88 1xvlC1 TYR 184 HA 0.11 0.22 0.41 -0.75 4.56 4.56 1xvlC1 TYR 184 HB2 0.12 0.01 0.06 -0.04 3.06 3.22 1xvlC1 TYR 184 HB3 0.18 -0.04 0.02 -0.04 2.98 3.10 1xvlC1 TYR 184 HD2 0.06 0.10 -0.18 -0.04 7.15 7.08 1xvlC1 TYR 184 HE2 -0.15 0.05 -0.01 -0.04 6.85 6.70 1xvlC1 ASN 185 H 0.16 0.66 -0.42 -0.55 8.53 8.38 1xvlC1 ASN 185 HA 0.12 0.00 0.48 -0.75 4.76 4.60 1xvlC1 ASN 185 HB2 0.07 0.16 -0.00 -0.04 2.88 3.06 1xvlC1 ASN 185 HB3 0.06 -0.06 -0.05 -0.04 2.79 2.70 1xvlC1 ASN 185 HD21 0.11 -0.06 -0.08 -0.04 7.03 6.96 1xvlC1 ASN 185 HD22 0.12 0.45 -0.25 -0.04 7.74 8.03 1xvlC1 ALA 186 H 0.05 0.59 0.04 -0.55 8.40 8.53 1xvlC1 ALA 186 HA 0.03 0.01 0.63 -0.75 4.34 4.25 1xvlC1 ALA 186 HB3 -0.02 0.02 0.18 -0.04 1.41 1.55 1xvlC1 ASN 187 H 0.09 0.60 -0.05 -0.55 8.53 8.62 1xvlC1 ASN 187 HA 0.08 -0.01 0.45 -0.75 4.76 4.52 1xvlC1 ASN 187 HB2 0.16 0.11 0.20 -0.04 2.88 3.31 1xvlC1 ASN 187 HB3 0.09 0.17 0.15 -0.04 2.79 3.17 1xvlC1 ASN 187 HD21 0.06 -0.09 -0.05 -0.04 7.03 6.90 1xvlC1 ASN 187 HD22 0.05 -0.01 0.01 -0.04 7.74 7.75 1xvlC1 ALA 188 H 0.15 0.72 -0.01 -0.55 8.40 8.72 1xvlC1 ALA 188 HA 0.21 0.01 0.37 -0.75 4.34 4.19 1xvlC1 ALA 188 HB3 0.13 0.01 0.05 -0.04 1.41 1.56 1xvlC1 ALA 189 H 0.09 0.40 -0.38 -0.55 8.40 7.97 1xvlC1 ALA 189 HA 0.06 0.02 0.42 -0.75 4.34 4.09 1xvlC1 ALA 189 HB3 0.05 0.04 0.16 -0.04 1.41 1.61 1xvlC1 VAL 190 H 0.08 0.74 0.03 -0.55 8.24 8.53 1xvlC1 VAL 190 HA 0.05 0.00 0.51 -0.75 4.13 3.94 1xvlC1 VAL 190 HB 0.05 0.04 0.16 -0.04 2.12 2.32 1xvlC1 VAL 190 HG13 0.09 0.04 0.05 -0.04 0.97 1.12 1xvlC1 VAL 190 HG23 0.05 -0.03 0.02 -0.04 0.95 0.96 1xvlC1 TYR 191 H 0.21 0.51 -0.38 -0.55 8.29 8.08 1xvlC1 TYR 191 HA 0.04 -0.00 0.54 -0.75 4.56 4.38 1xvlC1 TYR 191 HB2 0.06 0.16 0.07 -0.04 3.06 3.31 1xvlC1 TYR 191 HB3 0.06 0.10 0.05 -0.04 2.98 3.16 1xvlC1 TYR 191 HD2 0.06 0.02 -0.00 -0.04 7.15 7.18 1xvlC1 TYR 191 HE2 0.08 -0.06 0.00 -0.04 6.85 6.84 1xvlC1 SER 192 H 0.08 0.36 -0.41 -0.55 8.46 7.95 1xvlC1 SER 192 HA -0.08 0.05 0.58 -0.75 4.49 4.28 1xvlC1 SER 192 HB2 0.03 0.20 0.23 -0.04 3.95 4.38 1xvlC1 SER 192 HB3 0.01 -0.07 0.03 -0.04 3.93 3.85 1xvlC1 GLU 193 H 0.02 0.43 -0.07 -0.55 8.60 8.44 1xvlC1 GLU 193 HA 0.00 0.06 0.46 -0.75 4.29 4.06 1xvlC1 GLU 193 HB2 0.03 0.09 0.21 -0.04 2.09 2.37 1xvlC1 GLU 193 HB3 0.02 -0.01 -0.03 -0.04 1.99 1.93 1xvlC1 GLU 193 HG2 0.01 0.02 0.04 -0.04 2.34 2.37 1xvlC1 GLU 193 HG3 0.01 -0.02 0.03 -0.04 2.34 2.32 1xvlC1 GLN 194 H -0.00 0.34 -0.36 -0.55 8.47 7.91 1xvlC1 GLN 194 HA -0.01 0.05 0.49 -0.75 4.36 4.14 1xvlC1 GLN 194 HB2 -0.02 0.16 0.11 -0.04 2.15 2.35 1xvlC1 GLN 194 HB3 0.01 -0.08 0.03 -0.04 2.02 1.94 1xvlC1 GLN 194 HG2 0.05 -0.06 0.05 -0.04 2.40 2.40 1xvlC1 GLN 194 HG3 0.08 0.40 0.16 -0.04 2.39 2.99 1xvlC1 GLN 194 HE21 0.13 -0.04 -0.02 -0.04 6.97 7.00 1xvlC1 GLN 194 HE22 0.13 0.06 -0.13 -0.04 7.69 7.72 1xvlC1 LEU 195 H -0.15 0.33 -0.41 -0.55 8.37 7.60 1xvlC1 LEU 195 HA -0.13 -0.01 0.51 -0.75 4.35 3.97 1xvlC1 LEU 195 HB2 -0.14 0.11 0.19 -0.04 1.64 1.76 1xvlC1 LEU 195 HB3 -0.06 0.03 0.05 -0.04 1.64 1.61 1xvlC1 LEU 195 HG -0.56 -0.02 0.03 -0.04 1.64 1.05 1xvlC1 LEU 195 HD13 -0.33 0.00 -0.09 -0.04 0.93 0.47 1xvlC1 LEU 195 HD23 0.00 -0.03 -0.01 -0.04 0.89 0.81 1xvlC1 LYS 196 H -0.04 0.23 -0.61 -0.55 8.42 7.46 1xvlC1 LYS 196 HA -0.00 0.07 0.58 -0.75 4.32 4.22 1xvlC1 LYS 196 HB2 -0.01 0.07 0.16 -0.04 1.87 2.05 1xvlC1 LYS 196 HB3 -0.00 -0.00 -0.06 -0.04 1.79 1.69 1xvlC1 LYS 196 HG2 0.00 -0.03 0.04 -0.04 1.46 1.43 1xvlC1 LYS 196 HG3 0.00 0.01 -0.00 -0.04 1.46 1.43 1xvlC1 LYS 196 HD2 0.00 -0.03 -0.00 -0.04 1.69 1.62 1xvlC1 LYS 196 HD3 0.00 -0.04 -0.02 -0.04 1.68 1.58 1xvlC1 LYS 196 HE2 0.00 0.00 -0.09 -0.04 2.99 2.86 1xvlC1 LYS 196 HE3 -0.00 0.13 -0.12 -0.04 2.99 2.96 1xvlC1 ALA 197 H -0.02 0.17 -0.36 -0.55 8.40 7.64 1xvlC1 ALA 197 HA -0.00 0.05 0.44 -0.75 4.34 4.07 1xvlC1 ALA 197 HB3 -0.01 0.04 0.16 -0.04 1.41 1.55 1xvlC1 ILE 198 H -0.03 0.28 0.02 -0.55 8.25 7.97 1xvlC1 ILE 198 HA -0.02 0.04 0.34 -0.75 4.18 3.79 1xvlC1 ILE 198 HB -0.05 0.08 -0.06 -0.04 1.89 1.82 1xvlC1 ILE 198 HG12 -0.14 -0.11 0.00 -0.04 1.49 1.20 1xvlC1 ILE 198 HG13 -0.07 -0.02 0.04 -0.04 1.21 1.13 1xvlC1 ILE 198 HG23 -0.06 -0.02 0.01 -0.04 0.93 0.82 1xvlC1 ILE 198 HD13 -0.03 0.05 -0.21 -0.04 0.88 0.65 1xvlC1 ASP 199 H 0.01 0.07 -0.86 -0.55 8.40 7.08 1xvlC1 ASP 199 HA 0.16 0.01 0.16 -0.75 4.63 4.20 1xvlC1 ASP 199 HB2 0.03 0.22 0.08 -0.04 2.71 3.00 1xvlC1 ASP 199 HB3 0.03 0.17 0.01 -0.04 2.70 2.87 1xvlC1 CYS 219 HA -0.70 -0.01 0.22 -0.75 4.58 3.33 1xvlC1 CYS 219 HB2 -0.29 -0.25 0.21 -0.04 2.97 2.59 1xvlC1 CYS 219 HB3 -1.29 -0.03 0.02 -0.04 2.97 1.63 1xvlC1 GLU 220 H -0.53 -0.05 0.12 -0.55 8.60 7.59 1xvlC1 GLU 220 HA -1.31 0.35 0.59 -0.75 4.29 3.16 1xvlC1 GLU 220 HB2 0.14 -0.02 -0.02 -0.04 2.09 2.14 1xvlC1 GLU 220 HB3 -0.10 -0.13 0.10 -0.04 1.99 1.83 1xvlC1 GLU 220 HG2 -0.24 -0.06 -0.32 -0.04 2.34 1.69 1xvlC1 GLU 220 HG3 -0.00 0.14 -0.25 -0.04 2.34 2.18 1xvlC1 GLY 221 H -0.26 0.60 0.26 -0.55 8.43 8.49 1xvlC1 GLY 221 HA2 -0.10 0.06 0.45 -0.51 4.01 3.91 1xvlC1 GLY 221 HA3 -0.12 0.05 0.49 -0.51 4.01 3.92 1xvlC1 ALA 222 H -0.24 0.64 -0.77 -0.55 8.40 7.48 1xvlC1 ALA 222 HA -0.87 0.03 0.39 -0.75 4.34 3.13 1xvlC1 ALA 222 HB3 -0.67 -0.01 -0.01 -0.04 1.41 0.69 1xvlC1 PHE 223 H 0.12 0.25 -0.27 -0.55 8.34 7.89 1xvlC1 PHE 223 HA -0.04 0.08 0.52 -0.75 4.62 4.43 1xvlC1 PHE 223 HB2 -0.05 0.08 -0.16 -0.04 3.15 2.99 1xvlC1 PHE 223 HB3 -0.01 0.03 -0.50 -0.04 3.06 2.54 1xvlC1 PHE 223 HD2 -0.05 0.08 0.08 -0.04 7.28 7.35 1xvlC1 PHE 223 HE2 -0.02 0.06 -0.11 -0.04 7.38 7.28 1xvlC1 PHE 223 HZ 0.02 -0.00 -0.22 -0.04 7.32 7.07 1xvlC1 SER 224 H -0.06 0.32 -0.65 -0.55 8.46 7.53 1xvlC1 SER 224 HA -0.03 0.08 0.40 -0.75 4.49 4.19 1xvlC1 SER 224 HB2 -0.11 -0.05 0.13 -0.04 3.95 3.89 1xvlC1 SER 224 HB3 -0.24 0.01 0.01 -0.04 3.93 3.67 1xvlC1 TYR 225 H 0.11 0.18 -0.04 -0.55 8.29 7.99 1xvlC1 TYR 225 HA -0.03 0.04 0.31 -0.75 4.56 4.13 1xvlC1 TYR 225 HB2 -0.10 0.04 0.15 -0.04 3.06 3.10 1xvlC1 TYR 225 HB3 -0.03 -0.04 0.03 -0.04 2.98 2.90 1xvlC1 TYR 225 HD2 -0.07 0.04 0.02 -0.04 7.15 7.09 1xvlC1 TYR 225 HE2 -0.02 0.11 -0.00 -0.04 6.85 6.90 1xvlC1 LEU 226 H 0.13 0.05 -0.29 -0.55 8.37 7.72 1xvlC1 LEU 226 HA 0.18 0.02 0.08 -0.75 4.35 3.88 1xvlC1 LEU 226 HB2 0.18 -0.05 -0.04 -0.04 1.64 1.68 1xvlC1 LEU 226 HB3 0.22 -0.04 -0.18 -0.04 1.64 1.60 1xvlC1 LEU 226 HG 0.20 0.07 -0.28 -0.04 1.64 1.59 1xvlC1 LEU 226 HD13 0.23 0.02 0.04 -0.04 0.93 1.19 1xvlC1 LEU 226 HD23 0.21 -0.01 -0.08 -0.04 0.89 0.97 1xvlC1 ALA 227 H 0.10 0.41 -0.58 -0.55 8.40 7.79 1xvlC1 ALA 227 HA 0.09 0.00 0.42 -0.75 4.34 4.09 1xvlC1 ALA 227 HB3 0.03 0.03 0.22 -0.04 1.41 1.64 1xvlC1 ARG 228 H -0.02 0.33 0.12 -0.55 8.46 8.33 1xvlC1 ARG 228 HA -0.02 -0.03 0.38 -0.75 4.34 3.92 1xvlC1 ARG 228 HB2 -0.07 -0.04 0.11 -0.04 1.90 1.86 1xvlC1 ARG 228 HB3 -0.06 0.08 0.13 -0.04 1.80 1.90 1xvlC1 ARG 228 HG2 -0.05 -0.00 -0.16 -0.04 1.67 1.42 1xvlC1 ARG 228 HG3 -0.06 -0.05 -0.02 -0.04 1.67 1.50 1xvlC1 ARG 228 HD2 -0.04 0.05 -0.14 -0.04 3.22 3.04 1xvlC1 ARG 228 HD3 -0.04 -0.03 -0.13 -0.04 3.22 2.98 1xvlC1 ASP 229 H -0.04 0.42 -0.26 -0.55 8.40 7.97 1xvlC1 ASP 229 HA -0.16 -0.02 0.42 -0.75 4.63 4.11 1xvlC1 ASP 229 HB2 -0.27 0.14 -0.01 -0.04 2.71 2.53 1xvlC1 ASP 229 HB3 -0.37 -0.07 0.15 -0.04 2.70 2.37 1xvlC1 TYR 230 H 0.03 0.57 -0.62 -0.55 8.29 7.72 1xvlC1 TYR 230 HA 0.00 0.06 0.55 -0.75 4.56 4.42 1xvlC1 TYR 230 HB2 0.01 0.21 0.08 -0.04 3.06 3.33 1xvlC1 TYR 230 HB3 0.00 -0.10 0.10 -0.04 2.98 2.94 1xvlC1 TYR 230 HD2 0.02 0.05 0.06 -0.04 7.15 7.23 1xvlC1 TYR 230 HE2 0.02 -0.02 0.05 -0.04 6.85 6.86 1xvlC1 TRP 238 HA 0.00 -0.09 0.21 -0.75 4.62 3.99 1xvlC1 TRP 238 HB2 -0.01 0.03 0.04 -0.04 3.23 3.25 1xvlC1 TRP 238 HB3 -0.03 -0.13 0.05 -0.04 3.23 3.08 1xvlC1 TRP 238 HD1 -0.06 0.33 -0.44 -0.04 7.22 7.01 1xvlC1 TRP 238 HE1 -0.05 -0.10 -0.18 -0.04 10.20 9.83 1xvlC1 TRP 238 HE3 -0.42 -0.03 -0.04 -0.04 7.59 7.06 1xvlC1 TRP 238 HZ2 -0.04 -0.08 -0.04 -0.04 7.44 7.24 1xvlC1 TRP 238 HZ3 -0.60 0.03 -0.06 -0.04 7.13 6.45 1xvlC1 TRP 238 HH2 -0.14 0.16 -0.01 -0.04 7.19 7.15 1xvlC1 PRO 239 HA 0.02 0.05 0.51 -0.51 4.44 4.51 1xvlC1 PRO 239 HB2 0.09 -0.06 0.12 -0.04 2.28 2.38 1xvlC1 PRO 239 HB3 0.05 0.04 0.03 -0.04 2.02 2.10 1xvlC1 PRO 239 HG2 0.09 0.05 0.10 -0.04 2.03 2.23 1xvlC1 PRO 239 HG3 0.08 0.04 0.10 -0.04 2.03 2.21 1xvlC1 PRO 239 HD2 0.23 0.15 0.16 -0.04 3.68 4.18 1xvlC1 PRO 239 HD3 0.22 0.05 0.21 -0.04 3.65 4.09 1xvlC1 ILE 240 H 0.14 0.15 0.08 -0.55 8.25 8.08 1xvlC1 ILE 240 HA 0.06 0.07 0.64 -0.75 4.18 4.20 1xvlC1 ILE 240 HB 0.08 0.01 -0.03 -0.04 1.89 1.91 1xvlC1 ILE 240 HG12 0.02 -0.11 0.19 -0.04 1.49 1.55 1xvlC1 ILE 240 HG13 0.20 -0.05 0.12 -0.04 1.21 1.43 1xvlC1 ILE 240 HG23 0.05 0.09 -0.16 -0.04 0.93 0.87 1xvlC1 ILE 240 HD13 0.12 0.04 0.07 -0.04 0.88 1.07 1xvlC1 ASN 241 H -0.37 0.09 0.13 -0.55 8.53 7.84 1xvlC1 ASN 241 HA -0.06 0.18 0.73 -0.75 4.76 4.87 1xvlC1 ASN 241 HB2 -0.52 -0.09 0.16 -0.04 2.88 2.39 1xvlC1 ASN 241 HB3 -0.02 0.07 0.09 -0.04 2.79 2.88 1xvlC1 ASN 241 HD21 0.35 -0.03 -0.04 -0.04 7.03 7.27 1xvlC1 ASN 241 HD22 0.28 -0.03 0.00 -0.04 7.74 7.94 1xvlC1 ALA 242 HA 0.02 0.06 -0.41 -0.75 4.34 3.26 1xvlC1 ALA 242 HB3 0.02 0.20 0.41 -0.04 1.41 2.00 1xvlC1 GLU 243 H -0.00 0.11 0.17 -0.55 8.60 8.33 1xvlC1 GLU 243 HA -0.01 -0.02 0.17 -0.75 4.29 3.68 1xvlC1 GLU 243 HB2 -0.01 0.04 0.08 -0.04 2.09 2.16 1xvlC1 GLU 243 HB3 0.00 -0.03 0.15 -0.04 1.99 2.07 1xvlC1 GLU 243 HG2 -0.00 -0.05 0.14 -0.04 2.34 2.38 1xvlC1 GLU 243 HG3 -0.02 0.08 0.02 -0.04 2.34 2.37 1xvlC1 GLN 244 H -0.07 -0.05 -0.21 -0.55 8.47 7.59 1xvlC1 GLN 244 HA -0.19 -0.05 0.32 -0.75 4.36 3.68 1xvlC1 GLN 244 HB2 -0.10 0.24 -0.16 -0.04 2.15 2.09 1xvlC1 GLN 244 HB3 -0.20 -0.29 0.20 -0.04 2.02 1.69 1xvlC1 GLN 244 HG2 -0.15 0.23 -0.15 -0.04 2.40 2.29 1xvlC1 GLN 244 HG3 -0.14 -0.03 -0.02 -0.04 2.39 2.15 1xvlC1 GLN 244 HE21 -1.76 0.06 0.02 -0.04 6.97 5.25 1xvlC1 GLN 244 HE22 -0.53 -0.24 0.15 -0.04 7.69 7.02 1xvlC1 GLN 245 H -0.10 0.12 0.15 -0.55 8.47 8.10 1xvlC1 GLN 245 HA 0.03 -0.03 0.35 -0.75 4.36 3.95 1xvlC1 GLN 245 HB2 -0.05 0.29 0.47 -0.04 2.15 2.81 1xvlC1 GLN 245 HB3 -0.08 -0.05 0.22 -0.04 2.02 2.07 1xvlC1 GLN 245 HG2 -0.04 0.04 -0.35 -0.04 2.40 2.00 1xvlC1 GLN 245 HG3 -0.04 0.00 -0.01 -0.04 2.39 2.31 1xvlC1 GLN 245 HE21 -0.02 -0.05 0.02 -0.04 6.97 6.88 1xvlC1 GLN 245 HE22 -0.03 0.02 0.02 -0.04 7.69 7.66 1xvlC1 PHE 246 H 0.07 -0.12 -0.53 -0.55 8.34 7.21 1xvlC1 PHE 246 HA -0.04 0.01 0.16 -0.75 4.62 3.99 1xvlC1 PHE 246 HB2 0.09 -0.08 0.18 -0.04 3.15 3.30 1xvlC1 PHE 246 HB3 -0.09 0.02 0.05 -0.04 3.06 3.00 1xvlC1 PHE 246 HD2 -0.04 -0.18 -0.31 -0.04 7.28 6.71 1xvlC1 PHE 246 HE2 0.03 -0.04 -0.08 -0.04 7.38 7.25 1xvlC1 PHE 246 HZ 0.08 -0.04 -0.08 -0.04 7.32 7.24 1xvlC1 THR 247 H 0.18 0.07 0.19 -0.55 8.28 8.18 1xvlC1 THR 247 HA -0.10 0.37 0.99 -0.75 4.39 4.89 1xvlC1 THR 247 HB -0.00 0.05 0.16 -0.04 4.32 4.49 1xvlC1 THR 247 HG23 0.03 0.04 -0.06 -0.04 1.22 1.18 1xvlC1 PRO 248 HA -0.04 0.13 0.50 -0.51 4.44 4.52 1xvlC1 PRO 248 HB2 -0.02 0.00 0.04 -0.04 2.28 2.27 1xvlC1 PRO 248 HB3 -0.03 0.07 0.10 -0.04 2.02 2.12 1xvlC1 PRO 248 HG2 -0.06 0.05 0.09 -0.04 2.03 2.07 1xvlC1 PRO 248 HG3 -0.13 0.10 0.07 -0.04 2.03 2.03 1xvlC1 PRO 248 HD2 -0.05 0.06 0.23 -0.04 3.68 3.89 1xvlC1 PRO 248 HD3 -0.13 0.28 0.23 -0.04 3.65 3.99 1xvlC1 LYS 249 H 0.02 0.11 -0.28 -0.55 8.42 7.71 1xvlC1 LYS 249 HA 0.04 0.12 0.45 -0.75 4.32 4.17 1xvlC1 LYS 249 HB2 0.02 0.02 0.08 -0.04 1.87 1.95 1xvlC1 LYS 249 HB3 0.04 0.01 -0.00 -0.04 1.79 1.80 1xvlC1 LYS 249 HG2 0.03 -0.01 -0.01 -0.04 1.46 1.43 1xvlC1 LYS 249 HG3 0.02 0.02 0.05 -0.04 1.46 1.52 1xvlC1 LYS 249 HD2 0.03 0.01 -0.02 -0.04 1.69 1.66 1xvlC1 LYS 249 HD3 0.02 0.03 -0.00 -0.04 1.68 1.68 1xvlC1 LYS 249 HE2 0.01 0.01 0.01 -0.04 2.99 2.98 1xvlC1 LYS 249 HE3 0.01 -0.03 0.02 -0.04 2.99 2.95 1xvlC1 GLN 250 H 0.12 0.25 -0.20 -0.55 8.47 8.09 1xvlC1 GLN 250 HA 0.10 0.09 0.56 -0.75 4.36 4.35 1xvlC1 GLN 250 HB2 0.31 0.06 0.21 -0.04 2.15 2.68 1xvlC1 GLN 250 HB3 0.19 0.16 0.05 -0.04 2.02 2.38 1xvlC1 GLN 250 HG2 0.11 0.02 0.05 -0.04 2.40 2.54 1xvlC1 GLN 250 HG3 0.14 -0.13 0.12 -0.04 2.39 2.48 1xvlC1 GLN 250 HE21 0.14 0.04 0.06 -0.04 6.97 7.16 1xvlC1 GLN 250 HE22 0.10 -0.01 0.04 -0.04 7.69 7.77 1xvlC1 VAL 251 H 0.27 0.29 -0.02 -0.55 8.24 8.23 1xvlC1 VAL 251 HA 0.13 0.11 0.38 -0.75 4.13 4.00 1xvlC1 VAL 251 HB 0.22 0.06 0.09 -0.04 2.12 2.45 1xvlC1 VAL 251 HG13 0.51 0.01 0.07 -0.04 0.97 1.51 1xvlC1 VAL 251 HG23 0.12 0.03 -0.17 -0.04 0.95 0.89 1xvlC1 GLN 252 H 0.09 0.08 -0.86 -0.55 8.47 7.23 1xvlC1 GLN 252 HA 0.04 0.04 0.49 -0.75 4.36 4.18 1xvlC1 GLN 252 HB2 0.04 0.10 0.13 -0.04 2.15 2.38 1xvlC1 GLN 252 HB3 0.04 0.31 0.29 -0.04 2.02 2.62 1xvlC1 GLN 252 HG2 0.02 -0.05 0.00 -0.04 2.40 2.33 1xvlC1 GLN 252 HG3 0.02 -0.00 -0.18 -0.04 2.39 2.19 1xvlC1 GLN 252 HE21 0.01 0.01 0.01 -0.04 6.97 6.97 1xvlC1 GLN 252 HE22 0.02 -0.04 -0.03 -0.04 7.69 7.60 1xvlC1 THR 253 H 0.05 0.61 0.13 -0.55 8.28 8.52 1xvlC1 THR 253 HA 0.02 -0.05 0.40 -0.75 4.39 4.01 1xvlC1 THR 253 HB 0.04 0.12 0.13 -0.04 4.32 4.57 1xvlC1 THR 253 HG23 0.02 -0.02 0.02 -0.04 1.22 1.19 1xvlC1 VAL 254 H 0.04 0.51 -0.34 -0.55 8.24 7.91 1xvlC1 VAL 254 HA 0.00 -0.00 0.40 -0.75 4.13 3.78 1xvlC1 VAL 254 HB 0.03 0.17 0.12 -0.04 2.12 2.40 1xvlC1 VAL 254 HG13 -0.03 -0.01 -0.06 -0.04 0.97 0.84 1xvlC1 VAL 254 HG23 0.02 0.11 -0.01 -0.04 0.95 1.02 1xvlC1 ILE 255 H 0.03 0.52 -0.16 -0.55 8.25 8.10 1xvlC1 ILE 255 HA 0.01 -0.02 0.35 -0.75 4.18 3.77 1xvlC1 ILE 255 HB 0.02 0.23 0.30 -0.04 1.89 2.41 1xvlC1 ILE 255 HG12 0.02 -0.06 0.07 -0.04 1.49 1.49 1xvlC1 ILE 255 HG13 0.04 0.49 0.19 -0.04 1.21 1.89 1xvlC1 ILE 255 HG23 0.01 -0.04 -0.14 -0.04 0.93 0.72 1xvlC1 ILE 255 HD13 0.03 -0.05 -0.00 -0.04 0.88 0.82 1xvlC1 GLU 256 H 0.01 0.43 -0.09 -0.55 8.60 8.41 1xvlC1 GLU 256 HA 0.00 -0.01 0.46 -0.75 4.29 3.99 1xvlC1 GLU 256 HB2 0.00 -0.02 0.04 -0.04 2.09 2.08 1xvlC1 GLU 256 HB3 0.01 -0.04 0.10 -0.04 1.99 2.01 1xvlC1 GLU 256 HG2 0.01 0.24 0.18 -0.04 2.34 2.74 1xvlC1 GLU 256 HG3 0.01 0.05 0.19 -0.04 2.34 2.54 1xvlC1 GLU 257 H 0.00 0.50 0.01 -0.55 8.60 8.56 1xvlC1 GLU 257 HA -0.00 -0.06 0.28 -0.75 4.29 3.75 1xvlC1 GLU 257 HB2 -0.00 0.18 0.23 -0.04 2.09 2.46 1xvlC1 GLU 257 HB3 -0.01 -0.01 -0.04 -0.04 1.99 1.89 1xvlC1 GLU 257 HG2 -0.00 -0.06 0.09 -0.04 2.34 2.32 1xvlC1 GLU 257 HG3 -0.00 -0.02 -0.00 -0.04 2.34 2.28 1xvlC1 VAL 258 H -0.01 0.74 -0.08 -0.55 8.24 8.34 1xvlC1 VAL 258 HA -0.02 -0.02 0.32 -0.75 4.13 3.66 1xvlC1 VAL 258 HB -0.03 -0.01 0.07 -0.04 2.12 2.11 1xvlC1 VAL 258 HG13 -0.02 0.06 0.06 -0.04 0.97 1.03 1xvlC1 VAL 258 HG23 -0.04 -0.03 -0.13 -0.04 0.95 0.70 1xvlC1 LYS 259 H -0.01 0.55 -0.07 -0.55 8.42 8.33 1xvlC1 LYS 259 HA -0.01 0.04 0.64 -0.75 4.32 4.24 1xvlC1 LYS 259 HB2 -0.01 0.13 0.23 -0.04 1.87 2.19 1xvlC1 LYS 259 HB3 -0.01 -0.08 0.03 -0.04 1.79 1.69 1xvlC1 LYS 259 HG2 -0.01 -0.05 0.05 -0.04 1.46 1.41 1xvlC1 LYS 259 HG3 -0.01 0.14 0.12 -0.04 1.46 1.68 1xvlC1 LYS 259 HD2 -0.00 -0.06 0.00 -0.04 1.69 1.59 1xvlC1 LYS 259 HD3 -0.00 0.05 0.01 -0.04 1.68 1.70 1xvlC1 LYS 259 HE2 -0.00 0.02 -0.00 -0.04 2.99 2.96 1xvlC1 LYS 259 HE3 -0.01 -0.03 0.00 -0.04 2.99 2.92 1xvlC1 THR 260 H -0.01 0.71 0.07 -0.55 8.28 8.50 1xvlC1 THR 260 HA -0.01 -0.04 0.38 -0.75 4.39 3.97 1xvlC1 THR 260 HB -0.01 0.12 0.01 -0.04 4.32 4.40 1xvlC1 THR 260 HG23 -0.00 -0.03 0.06 -0.04 1.22 1.21 1xvlC1 ASN 261 H -0.01 -0.05 -1.36 -0.55 8.53 6.56 1xvlC1 ASN 261 HA -0.01 0.06 0.71 -0.75 4.76 4.77 1xvlC1 ASN 261 HB2 -0.02 0.07 -0.02 -0.04 2.88 2.88 1xvlC1 ASN 261 HB3 -0.01 -0.08 0.08 -0.04 2.79 2.74 1xvlC1 ASN 261 HD21 -0.01 -0.13 -0.14 -0.04 7.03 6.71 1xvlC1 ASN 261 HD22 -0.01 0.64 -0.12 -0.04 7.74 8.20 1xvlC1 ASN 262 H -0.01 0.01 0.05 -0.55 8.53 8.04 1xvlC1 ASN 262 HA -0.02 -0.06 0.47 -0.75 4.76 4.39 1xvlC1 ASN 262 HB2 -0.01 0.03 -0.14 -0.04 2.88 2.72 1xvlC1 ASN 262 HB3 -0.02 -0.09 0.23 -0.04 2.79 2.88 1xvlC1 ASN 262 HD21 -0.01 -0.10 -0.02 -0.04 7.03 6.87 1xvlC1 ASN 262 HD22 -0.01 -0.03 -0.13 -0.04 7.74 7.53 1xvlC1 VAL 263 H -0.03 0.35 -0.15 -0.55 8.24 7.86 1xvlC1 VAL 263 HA -0.03 0.09 0.39 -0.75 4.13 3.83 1xvlC1 VAL 263 HB -0.05 -0.06 0.02 -0.04 2.12 1.98 1xvlC1 VAL 263 HG13 -0.03 -0.02 -0.01 -0.04 0.97 0.86 1xvlC1 VAL 263 HG23 -0.03 0.04 0.01 -0.04 0.95 0.93 1xvlC1 PRO 264 HA -0.05 0.05 0.44 -0.51 4.44 4.37 1xvlC1 PRO 264 HB2 -0.04 -0.02 0.02 -0.04 2.28 2.20 1xvlC1 PRO 264 HB3 -0.03 0.01 0.16 -0.04 2.02 2.12 1xvlC1 PRO 264 HG2 -0.03 -0.05 0.16 -0.04 2.03 2.06 1xvlC1 PRO 264 HG3 -0.02 0.01 0.12 -0.04 2.03 2.10 1xvlC1 PRO 264 HD2 -0.03 0.06 0.26 -0.04 3.68 3.94 1xvlC1 PRO 264 HD3 -0.03 0.25 0.31 -0.04 3.65 4.14 1xvlC1 THR 265 H -0.09 0.17 -0.04 -0.55 8.28 7.77 1xvlC1 THR 265 HA -0.22 0.18 1.00 -0.75 4.39 4.59 1xvlC1 THR 265 HB -0.13 -0.01 0.04 -0.04 4.32 4.18 1xvlC1 THR 265 HG23 -0.50 0.02 -0.06 -0.04 1.22 0.63 1xvlC1 ILE 266 H -0.41 0.16 0.16 -0.55 8.25 7.61 1xvlC1 ILE 266 HA -0.42 0.21 0.92 -0.75 4.18 4.13 1xvlC1 ILE 266 HB -0.15 0.03 0.10 -0.04 1.89 1.83 1xvlC1 ILE 266 HG12 -0.17 0.04 -0.33 -0.04 1.49 0.99 1xvlC1 ILE 266 HG13 -0.10 -0.00 -0.05 -0.04 1.21 1.01 1xvlC1 ILE 266 HG23 -0.13 0.01 -0.21 -0.04 0.93 0.56 1xvlC1 ILE 266 HD13 -0.17 -0.02 0.04 -0.04 0.88 0.70 1xvlC1 PHE 267 H -0.04 0.22 0.14 -0.55 8.34 8.11 1xvlC1 PHE 267 HA -0.04 0.17 0.73 -0.75 4.62 4.73 1xvlC1 PHE 267 HB2 -0.14 -0.00 -0.07 -0.04 3.15 2.89 1xvlC1 PHE 267 HB3 -0.05 -0.04 0.15 -0.04 3.06 3.08 1xvlC1 PHE 267 HD2 -0.10 0.02 -0.09 -0.04 7.28 7.06 1xvlC1 PHE 267 HE2 -0.09 0.02 -0.11 -0.04 7.38 7.16 1xvlC1 PHE 267 HZ -0.08 -0.02 -0.12 -0.04 7.32 7.06 1xvlC1 CYS 268 H 0.17 0.25 0.22 -0.55 8.50 8.59 1xvlC1 CYS 268 HA 0.02 0.21 0.63 -0.75 4.58 4.68 1xvlC1 CYS 268 HB2 0.04 0.06 -0.54 -0.04 2.97 2.48 1xvlC1 CYS 268 HB3 0.07 -0.01 -0.06 -0.04 2.97 2.92 1xvlC1 GLU 269 H 0.10 0.12 0.19 -0.55 8.60 8.47 1xvlC1 GLU 269 HA 0.10 0.57 1.04 -0.75 4.29 5.25 1xvlC1 GLU 269 HB2 0.16 -0.06 0.17 -0.04 2.09 2.32 1xvlC1 GLU 269 HB3 0.15 -0.15 0.15 -0.04 1.99 2.09 1xvlC1 GLU 269 HG2 0.12 -0.09 0.03 -0.04 2.34 2.36 1xvlC1 GLU 269 HG3 0.36 0.16 -0.05 -0.04 2.34 2.77 1xvlC1 SER 270 H -0.13 0.28 0.14 -0.55 8.46 8.20 1xvlC1 SER 270 HA -0.06 0.17 0.40 -0.75 4.49 4.25 1xvlC1 SER 270 HB2 -0.18 0.02 0.15 -0.04 3.95 3.89 1xvlC1 SER 270 HB3 -0.58 0.05 0.00 -0.04 3.93 3.36 1xvlC1 THR 271 H 0.09 -0.02 -0.57 -0.55 8.28 7.24 1xvlC1 THR 271 HA 0.08 0.40 0.90 -0.75 4.39 5.02 1xvlC1 THR 271 HB 0.12 -0.05 0.09 -0.04 4.32 4.44 1xvlC1 THR 271 HG23 0.11 0.03 -0.22 -0.04 1.22 1.10 1xvlC1 VAL 272 H 0.12 0.45 0.13 -0.55 8.24 8.38 1xvlC1 VAL 272 HA 0.11 0.15 0.86 -0.75 4.13 4.51 1xvlC1 VAL 272 HB 0.29 -0.00 0.13 -0.04 2.12 2.50 1xvlC1 VAL 272 HG13 0.28 -0.03 -0.17 -0.04 0.97 1.01 1xvlC1 VAL 272 HG23 0.35 0.00 0.02 -0.04 0.95 1.27 1xvlC1 SER 273 H 0.09 0.08 0.14 -0.55 8.46 8.22 1xvlC1 SER 273 HA 0.08 0.12 0.55 -0.75 4.49 4.48 1xvlC1 SER 273 HB2 0.06 0.05 0.10 -0.04 3.95 4.12 1xvlC1 SER 273 HB3 0.05 0.02 0.15 -0.04 3.93 4.11 1xvlC1 ASP 274 H 0.08 0.11 0.17 -0.55 8.40 8.22 1xvlC1 ASP 274 HA 0.10 0.22 0.80 -0.75 4.63 4.99 1xvlC1 ASP 274 HB2 0.05 0.06 0.13 -0.04 2.71 2.91 1xvlC1 ASP 274 HB3 0.06 0.05 0.05 -0.04 2.70 2.83 1xvlC1 LYS 275 H 0.10 -0.04 -0.15 -0.55 8.42 7.78 1xvlC1 LYS 275 HA 0.10 0.07 0.12 -0.75 4.32 3.86 1xvlC1 LYS 275 HB2 0.18 0.00 -0.03 -0.04 1.87 1.98 1xvlC1 LYS 275 HB3 0.16 0.05 0.03 -0.04 1.79 1.99 1xvlC1 LYS 275 HG2 0.07 0.03 0.02 -0.04 1.46 1.54 1xvlC1 LYS 275 HG3 0.08 -0.08 0.04 -0.04 1.46 1.45 1xvlC1 LYS 275 HD2 0.07 0.03 0.01 -0.04 1.69 1.75 1xvlC1 LYS 275 HD3 0.05 -0.00 0.01 -0.04 1.68 1.69 1xvlC1 LYS 275 HE2 0.08 -0.05 0.01 -0.04 2.99 2.99 1xvlC1 LYS 275 HE3 0.15 0.03 -0.01 -0.04 2.99 3.12 1xvlC1 ASN 291 HA 0.12 -0.04 0.30 -0.75 4.76 4.38 1xvlC1 ASN 291 HB2 0.00 -0.04 0.02 -0.04 2.88 2.82 1xvlC1 ASN 291 HB3 -0.24 -0.07 -0.17 -0.04 2.79 2.28 1xvlC1 ASN 291 HD21 0.04 -0.01 -0.43 -0.04 7.03 6.59 1xvlC1 ASN 291 HD22 0.05 0.67 -0.19 -0.04 7.74 8.23 1xvlC1 LEU 292 H 0.09 0.69 0.35 -0.55 8.37 8.95 1xvlC1 LEU 292 HA 0.37 0.18 0.86 -0.75 4.35 5.00 1xvlC1 LEU 292 HB2 0.15 -0.08 -0.02 -0.04 1.64 1.66 1xvlC1 LEU 292 HB3 0.18 0.03 -0.04 -0.04 1.64 1.77 1xvlC1 LEU 292 HG -0.25 -0.06 -0.07 -0.04 1.64 1.23 1xvlC1 LEU 292 HD13 -0.79 0.01 -0.13 -0.04 0.93 -0.02 1xvlC1 LEU 292 HD23 -0.51 0.05 -0.16 -0.04 0.89 0.23 1xvlC1 TYR 293 H 0.64 0.26 0.14 -0.55 8.29 8.77 1xvlC1 TYR 293 HA 0.19 -0.05 0.93 -0.75 4.56 4.86 1xvlC1 TYR 293 HB2 0.12 -0.01 0.09 -0.04 3.06 3.21 1xvlC1 TYR 293 HB3 0.12 0.26 0.05 -0.04 2.98 3.37 1xvlC1 TYR 293 HD2 0.05 0.08 -0.07 -0.04 7.15 7.17 1xvlC1 TYR 293 HE2 -0.16 0.06 -0.08 -0.04 6.85 6.62 1xvlC1 VAL 294 H 0.28 -0.08 0.21 -0.55 8.24 8.10 1xvlC1 VAL 294 HA 0.42 0.30 0.88 -0.75 4.13 4.97 1xvlC1 VAL 294 HB 0.20 -0.09 0.04 -0.04 2.12 2.22 1xvlC1 VAL 294 HG13 -0.12 0.01 -0.06 -0.04 0.97 0.76 1xvlC1 VAL 294 HG23 -0.27 0.05 -0.26 -0.04 0.95 0.43 1xvlC1 ASP 295 H 0.27 0.08 0.18 -0.55 8.40 8.38 1xvlC1 ASP 295 HA 0.28 0.12 0.63 -0.75 4.63 4.91 1xvlC1 ASP 295 HB2 0.18 0.04 0.13 -0.04 2.71 3.02 1xvlC1 ASP 295 HB3 0.01 -0.06 0.22 -0.04 2.70 2.83 1xvlC1 SER 296 H 0.27 0.11 -0.34 -0.55 8.46 7.95 1xvlC1 SER 296 HA 0.17 -0.19 0.45 -0.75 4.49 4.16 1xvlC1 SER 296 HB2 0.12 0.14 -0.01 -0.04 3.95 4.16 1xvlC1 SER 296 HB3 0.15 -0.11 -0.16 -0.04 3.93 3.77 1xvlC1 LEU 297 H 0.07 -0.06 0.02 -0.55 8.37 7.86 1xvlC1 LEU 297 HA 0.04 0.11 0.55 -0.75 4.35 4.30 1xvlC1 LEU 297 HB2 0.00 -0.09 -0.03 -0.04 1.64 1.48 1xvlC1 LEU 297 HB3 -0.02 0.17 0.09 -0.04 1.64 1.84 1xvlC1 LEU 297 HG -0.02 -0.20 -0.28 -0.04 1.64 1.11 1xvlC1 LEU 297 HD13 -0.04 0.03 -0.19 -0.04 0.93 0.69 1xvlC1 LEU 297 HD23 0.04 -0.01 -0.41 -0.04 0.89 0.47 1xvlC1 SER 298 H -0.06 0.76 0.23 -0.55 8.46 8.84 1xvlC1 SER 298 HA 0.10 0.12 0.81 -0.75 4.49 4.77 1xvlC1 SER 298 HB2 0.06 -0.19 0.06 -0.04 3.95 3.84 1xvlC1 SER 298 HB3 -0.16 0.29 -0.02 -0.04 3.93 3.99 1xvlC1 THR 299 H 0.02 0.15 0.05 -0.55 8.28 7.96 1xvlC1 THR 299 HA 0.00 0.11 0.65 -0.75 4.39 4.40 1xvlC1 THR 299 HB 0.01 -0.09 0.16 -0.04 4.32 4.35 1xvlC1 THR 299 HG23 0.02 0.01 -0.04 -0.04 1.22 1.17 1xvlC1 GLU 300 H -0.00 0.10 0.13 -0.55 8.60 8.28 1xvlC1 GLU 300 HA -0.02 0.12 0.51 -0.75 4.29 4.14 1xvlC1 GLU 300 HB2 -0.01 0.02 0.13 -0.04 2.09 2.19 1xvlC1 GLU 300 HB3 -0.01 0.02 0.13 -0.04 1.99 2.10 1xvlC1 GLU 300 HG2 -0.00 0.01 0.09 -0.04 2.34 2.39 1xvlC1 GLU 300 HG3 -0.00 -0.13 0.10 -0.04 2.34 2.27 1xvlC1 GLU 301 H -0.00 -0.16 -0.93 -0.55 8.60 6.96 1xvlC1 GLU 301 HA -0.00 0.16 0.58 -0.75 4.29 4.28 1xvlC1 GLU 301 HB2 0.01 -0.08 -0.10 -0.04 2.09 1.87 1xvlC1 GLU 301 HB3 0.01 -0.00 -0.04 -0.04 1.99 1.92 1xvlC1 GLU 301 HG2 0.01 0.04 0.00 -0.04 2.34 2.35 1xvlC1 GLU 301 HG3 0.01 -0.02 0.01 -0.04 2.34 2.31 1xvlC1 GLY 302 H 0.01 0.04 0.04 -0.55 8.43 7.98 1xvlC1 GLY 302 HA2 0.02 0.03 0.35 -0.51 4.01 3.90 1xvlC1 GLY 302 HA3 0.02 0.03 0.38 -0.51 4.01 3.93 1xvlC1 PRO 303 HA -0.15 0.09 0.64 -0.51 4.44 4.51 1xvlC1 PRO 303 HB2 -0.70 0.05 -0.01 -0.04 2.28 1.57 1xvlC1 PRO 303 HB3 -0.09 0.01 0.06 -0.04 2.02 1.95 1xvlC1 PRO 303 HG2 -0.31 0.06 0.00 -0.04 2.03 1.74 1xvlC1 PRO 303 HG3 -0.04 0.09 0.05 -0.04 2.03 2.09 1xvlC1 PRO 303 HD2 0.08 0.07 0.20 -0.04 3.68 3.99 1xvlC1 PRO 303 HD3 0.03 0.07 0.14 -0.04 3.65 3.85 1xvlC1 VAL 304 H -0.27 0.09 0.07 -0.55 8.24 7.58 1xvlC1 VAL 304 HA -0.26 -0.05 0.20 -0.75 4.13 3.27 1xvlC1 VAL 304 HB -0.97 0.24 0.32 -0.04 2.12 1.67 1xvlC1 VAL 304 HG13 -0.21 -0.05 -0.01 -0.04 0.97 0.66 1xvlC1 VAL 304 HG23 -1.26 -0.01 -0.31 -0.04 0.95 -0.67 1xvlC1 PRO 305 HA -0.05 0.21 0.43 -0.51 4.44 4.52 1xvlC1 PRO 305 HB2 -0.03 -0.04 -0.03 -0.04 2.28 2.14 1xvlC1 PRO 305 HB3 -0.05 0.29 -0.03 -0.04 2.02 2.19 1xvlC1 PRO 305 HG2 -0.04 -0.05 -0.05 -0.04 2.03 1.85 1xvlC1 PRO 305 HG3 -0.04 0.08 -0.01 -0.04 2.03 2.02 1xvlC1 PRO 305 HD2 -0.10 -0.01 0.19 -0.04 3.68 3.73 1xvlC1 PRO 305 HD3 -0.11 0.20 0.06 -0.04 3.65 3.75 1xvlC1 THR 306 H -0.05 0.17 -0.11 -0.55 8.28 7.73 1xvlC1 THR 306 HA 0.01 0.19 0.60 -0.75 4.39 4.44 1xvlC1 THR 306 HB 0.04 0.04 0.11 -0.04 4.32 4.46 1xvlC1 THR 306 HG23 -0.01 0.06 -0.21 -0.04 1.22 1.02 1xvlC1 PHE 307 H 0.17 0.21 0.04 -0.55 8.34 8.21 1xvlC1 PHE 307 HA -0.00 0.08 0.31 -0.75 4.62 4.24 1xvlC1 PHE 307 HB2 -0.07 0.07 0.07 -0.04 3.15 3.18 1xvlC1 PHE 307 HB3 0.04 -0.02 0.03 -0.04 3.06 3.07 1xvlC1 PHE 307 HD2 0.12 -0.03 -0.05 -0.04 7.28 7.28 1xvlC1 PHE 307 HE2 0.12 0.06 -0.08 -0.04 7.38 7.43 1xvlC1 PHE 307 HZ 0.07 0.15 -0.05 -0.04 7.32 7.45 1xvlC1 LEU 308 H 0.00 0.04 -0.35 -0.55 8.37 7.52 1xvlC1 LEU 308 HA -0.42 0.15 0.44 -0.75 4.35 3.76 1xvlC1 LEU 308 HB2 -0.02 -0.15 0.10 -0.04 1.64 1.53 1xvlC1 LEU 308 HB3 -0.08 0.09 -0.03 -0.04 1.64 1.59 1xvlC1 LEU 308 HG -0.03 0.08 -0.03 -0.04 1.64 1.63 1xvlC1 LEU 308 HD13 -0.12 -0.00 -0.06 -0.04 0.93 0.70 1xvlC1 LEU 308 HD23 0.19 -0.01 0.00 -0.04 0.89 1.04 1xvlC1 ASP 309 H -0.04 0.04 -0.05 -0.55 8.40 7.80 1xvlC1 ASP 309 HA -0.03 0.06 0.31 -0.75 4.63 4.23 1xvlC1 ASP 309 HB2 -0.06 0.01 0.16 -0.04 2.71 2.78 1xvlC1 ASP 309 HB3 -0.07 -0.03 0.08 -0.04 2.70 2.64 1xvlC1 LEU 310 H -0.05 0.29 -0.61 -0.55 8.37 7.45 1xvlC1 LEU 310 HA -0.05 -0.02 0.43 -0.75 4.35 3.96 1xvlC1 LEU 310 HB2 0.02 -0.10 -0.03 -0.04 1.64 1.49 1xvlC1 LEU 310 HB3 0.09 0.23 0.12 -0.04 1.64 2.04 1xvlC1 LEU 310 HG 0.23 0.01 -0.04 -0.04 1.64 1.80 1xvlC1 LEU 310 HD13 0.30 -0.03 -0.26 -0.04 0.93 0.90 1xvlC1 LEU 310 HD23 0.32 0.03 -0.16 -0.04 0.89 1.04 1xvlC1 LEU 311 H -0.11 0.44 0.15 -0.55 8.37 8.31 1xvlC1 LEU 311 HA 0.07 0.01 0.46 -0.75 4.35 4.14 1xvlC1 LEU 311 HB2 -0.19 -0.02 0.17 -0.04 1.64 1.56 1xvlC1 LEU 311 HB3 -0.04 0.03 0.03 -0.04 1.64 1.62 1xvlC1 LEU 311 HG -0.49 0.10 0.15 -0.04 1.64 1.36 1xvlC1 LEU 311 HD13 -0.28 -0.03 -0.01 -0.04 0.93 0.57 1xvlC1 LEU 311 HD23 0.22 0.02 0.09 -0.04 0.89 1.18 1xvlC1 GLU 312 H -0.04 0.39 -0.27 -0.55 8.60 8.13 1xvlC1 GLU 312 HA -0.04 0.09 0.49 -0.75 4.29 4.08 1xvlC1 TYR 313 H 0.12 0.38 -0.29 -0.55 8.29 7.95 1xvlC1 TYR 313 HA -0.03 -0.03 0.31 -0.75 4.56 4.05 1xvlC1 TYR 313 HB2 -0.06 0.01 0.16 -0.04 3.06 3.13 1xvlC1 TYR 313 HB3 -0.02 0.20 0.24 -0.04 2.98 3.37 1xvlC1 TYR 313 HD2 0.05 -0.05 0.08 -0.04 7.15 7.18 1xvlC1 TYR 313 HE2 0.14 0.24 0.13 -0.04 6.85 7.32