============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. TYR 16 0.840 21.104 26.078 21.891 -99.200 -91.000 TYR 21 0.840 22.162 44.229 26.674 -99.200 -91.000 HIS 30 0.900 14.254 58.627 23.157 -99.200 -91.000 TRP 32 1.040 16.782 50.852 24.963 -99.200 -91.000 TRP6 32 1.020 15.211 49.088 24.896 -99.200 -91.000 PHE 50 1.000 14.859 24.504 18.012 -99.200 -91.000 TYR 60 0.840 10.504 25.662 11.412 -99.200 -91.000 PHE 89 1.000 21.049 52.113 17.952 -99.200 -91.000 PHE 97 1.000 22.199 38.065 26.586 -99.200 -91.000 PHE 102 1.000 17.192 35.838 22.315 -99.200 -91.000 PHE 103 1.000 13.200 33.188 23.562 -99.200 -91.000 PHE 106 1.000 10.506 38.181 21.431 -99.200 -91.000 PHE 113 1.000 8.801 48.541 19.023 -99.200 -91.000 PHE 116 1.000 8.739 54.095 21.507 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1scfB1 ASN 11 HA 0.03 -0.06 0.23 -0.75 4.76 4.21 1scfB1 VAL 12 H 0.03 0.16 0.11 -0.55 8.24 7.99 1scfB1 VAL 12 HA 0.06 0.10 0.21 -0.75 4.13 3.74 1scfB1 VAL 12 HB 0.04 0.07 0.11 -0.04 2.12 2.30 1scfB1 VAL 12 HG13 0.02 0.00 -0.04 -0.04 0.97 0.91 1scfB1 VAL 12 HG23 0.04 0.02 0.02 -0.04 0.95 0.98 1scfB1 LYS 13 H 0.01 0.13 -0.05 -0.55 8.42 7.96 1scfB1 LYS 13 HA -0.00 0.12 0.56 -0.75 4.32 4.24 1scfB1 ASP 14 H -0.01 0.21 -0.24 -0.55 8.40 7.81 1scfB1 ASP 14 HA -0.05 0.05 0.52 -0.75 4.63 4.40 1scfB1 ASP 14 HB2 -0.02 0.25 0.10 -0.04 2.71 3.00 1scfB1 ASP 14 HB3 -0.05 0.01 -0.01 -0.04 2.70 2.61 1scfB1 VAL 15 H -0.03 0.29 -0.07 -0.55 8.24 7.88 1scfB1 VAL 15 HA -0.29 0.06 0.56 -0.75 4.13 3.71 1scfB1 VAL 15 HB 0.02 0.05 0.06 -0.04 2.12 2.22 1scfB1 VAL 15 HG13 -0.11 0.02 -0.10 -0.04 0.97 0.74 1scfB1 VAL 15 HG23 0.06 0.04 -0.01 -0.04 0.95 1.00 1scfB1 THR 16 H -0.04 0.32 -0.25 -0.55 8.28 7.76 1scfB1 THR 16 HA -0.04 0.04 0.42 -0.75 4.39 4.06 1scfB1 THR 16 HB -0.02 0.12 0.14 -0.04 4.32 4.52 1scfB1 THR 16 HG23 -0.01 -0.01 -0.09 -0.04 1.22 1.07 1scfB1 LYS 17 H -0.06 0.40 -0.13 -0.55 8.42 8.07 1scfB1 LYS 17 HA -0.05 0.04 0.50 -0.75 4.32 4.05 1scfB1 LYS 17 HB2 -0.04 0.04 0.11 -0.04 1.87 1.93 1scfB1 LYS 17 HB3 -0.07 0.07 0.12 -0.04 1.79 1.87 1scfB1 LYS 17 HG2 -0.06 0.01 -0.17 -0.04 1.46 1.19 1scfB1 LYS 17 HG3 -0.04 -0.00 0.00 -0.04 1.46 1.38 1scfB1 LYS 17 HD2 -0.03 0.00 -0.03 -0.04 1.69 1.59 1scfB1 LYS 17 HD3 -0.05 -0.03 -0.06 -0.04 1.68 1.50 1scfB1 LYS 17 HE2 -0.03 0.02 -0.01 -0.04 2.99 2.93 1scfB1 LYS 17 HE3 -0.03 -0.11 0.02 -0.04 2.99 2.83 1scfB1 LEU 18 H -0.17 0.51 -0.19 -0.55 8.37 7.98 1scfB1 LEU 18 HA -0.19 -0.02 0.44 -0.75 4.35 3.83 1scfB1 LEU 18 HB2 -0.26 -0.04 0.07 -0.04 1.64 1.36 1scfB1 LEU 18 HB3 -0.44 0.12 0.19 -0.04 1.64 1.47 1scfB1 LEU 18 HG -0.47 0.04 -0.23 -0.04 1.64 0.94 1scfB1 LEU 18 HD13 -0.27 -0.02 0.02 -0.04 0.93 0.62 1scfB1 LEU 18 HD23 -0.45 -0.01 -0.07 -0.04 0.89 0.32 1scfB1 VAL 19 H -0.22 0.73 -0.03 -0.55 8.24 8.17 1scfB1 VAL 19 HA -0.04 0.00 0.35 -0.75 4.13 3.69 1scfB1 VAL 19 HB -0.05 0.08 0.13 -0.04 2.12 2.24 1scfB1 VAL 19 HG13 0.06 -0.03 -0.14 -0.04 0.97 0.82 1scfB1 VAL 19 HG23 -0.05 0.03 -0.08 -0.04 0.95 0.81 1scfB1 ALA 20 H -0.05 0.47 -0.25 -0.55 8.40 8.03 1scfB1 ALA 20 HA -0.00 -0.01 0.32 -0.75 4.34 3.89 1scfB1 ALA 20 HB3 -0.02 0.00 0.07 -0.04 1.41 1.42 1scfB1 ASN 21 H -0.06 0.35 -0.46 -0.55 8.53 7.82 1scfB1 ASN 21 HA -0.01 0.16 0.98 -0.75 4.76 5.13 1scfB1 ASN 21 HB2 -0.08 0.09 0.12 -0.04 2.88 2.96 1scfB1 ASN 21 HB3 -0.05 -0.13 0.20 -0.04 2.79 2.78 1scfB1 ASN 21 HD21 -0.03 -0.11 -0.07 -0.04 7.03 6.78 1scfB1 ASN 21 HD22 -0.06 0.47 0.02 -0.04 7.74 8.13 1scfB1 LEU 22 H 0.00 0.41 -0.17 -0.55 8.37 8.06 1scfB1 LEU 22 HA 0.05 0.10 0.88 -0.75 4.35 4.64 1scfB1 LEU 22 HB2 0.09 0.01 0.14 -0.04 1.64 1.84 1scfB1 LEU 22 HB3 0.18 0.04 0.04 -0.04 1.64 1.85 1scfB1 LEU 22 HG -0.04 0.16 -0.10 -0.04 1.64 1.62 1scfB1 LEU 22 HD13 0.21 -0.03 -0.08 -0.04 0.93 0.99 1scfB1 LEU 22 HD23 0.14 -0.00 0.02 -0.04 0.89 1.00 1scfB1 PRO 23 HA 0.05 0.03 0.48 -0.51 4.44 4.50 1scfB1 PRO 23 HB2 0.13 -0.05 0.06 -0.04 2.28 2.38 1scfB1 PRO 23 HB3 0.05 0.01 0.09 -0.04 2.02 2.12 1scfB1 PRO 23 HG2 -0.09 0.04 0.09 -0.04 2.03 2.03 1scfB1 PRO 23 HG3 -0.00 0.06 0.07 -0.04 2.03 2.12 1scfB1 PRO 23 HD2 0.02 0.09 0.21 -0.04 3.68 3.95 1scfB1 PRO 23 HD3 0.02 0.19 0.26 -0.04 3.65 4.08 1scfB1 LYS 24 H 0.06 0.13 0.20 -0.55 8.42 8.26 1scfB1 LYS 24 HA 0.09 0.10 0.48 -0.75 4.32 4.23 1scfB1 LYS 24 HB2 0.04 -0.04 0.16 -0.04 1.87 1.99 1scfB1 LYS 24 HB3 0.05 -0.01 0.10 -0.04 1.79 1.89 1scfB1 LYS 24 HG2 0.05 -0.02 0.09 -0.04 1.46 1.54 1scfB1 LYS 24 HG3 0.05 0.11 0.12 -0.04 1.46 1.70 1scfB1 LYS 24 HD2 0.03 -0.01 0.06 -0.04 1.69 1.72 1scfB1 LYS 24 HD3 0.03 -0.03 0.04 -0.04 1.68 1.68 1scfB1 LYS 24 HE2 0.03 -0.02 0.02 -0.04 2.99 2.98 1scfB1 LYS 24 HE3 0.03 0.09 0.04 -0.04 2.99 3.10 1scfB1 ASP 25 H 0.08 0.02 -0.37 -0.55 8.40 7.58 1scfB1 ASP 25 HA 0.05 0.21 0.80 -0.75 4.63 4.93 1scfB1 ASP 25 HB2 0.04 0.02 0.15 -0.04 2.71 2.87 1scfB1 ASP 25 HB3 0.04 -0.02 -0.01 -0.04 2.70 2.66 1scfB1 TYR 26 H 0.19 0.50 -0.33 -0.55 8.29 8.09 1scfB1 TYR 26 HA 0.02 0.16 0.68 -0.75 4.56 4.66 1scfB1 TYR 26 HB2 0.03 -0.09 0.03 -0.04 3.06 2.99 1scfB1 TYR 26 HB3 0.05 0.15 0.14 -0.04 2.98 3.28 1scfB1 TYR 26 HD2 0.04 -0.01 0.02 -0.04 7.15 7.16 1scfB1 TYR 26 HE2 0.01 -0.02 -0.00 -0.04 6.85 6.80 1scfB1 ILE 28 HA -0.24 -0.13 0.28 -0.75 4.18 3.34 1scfB1 ILE 28 HB -0.29 -0.06 0.06 -0.04 1.89 1.56 1scfB1 ILE 28 HG12 -0.11 -0.03 -0.15 -0.04 1.49 1.16 1scfB1 ILE 28 HG13 -0.10 0.14 -0.58 -0.04 1.21 0.64 1scfB1 ILE 28 HG23 -0.74 0.02 -0.09 -0.04 0.93 0.07 1scfB1 ILE 28 HD13 -0.04 -0.03 -0.07 -0.04 0.88 0.71 1scfB1 THR 29 H -0.10 0.05 0.13 -0.55 8.28 7.81 1scfB1 THR 29 HA 0.03 0.26 0.68 -0.75 4.39 4.61 1scfB1 THR 29 HB -0.01 -0.03 0.05 -0.04 4.32 4.29 1scfB1 THR 29 HG23 0.02 -0.02 -0.19 -0.04 1.22 0.99 1scfB1 LEU 30 H 0.20 0.53 0.33 -0.55 8.37 8.88 1scfB1 LEU 30 HA 0.19 0.10 0.69 -0.75 4.35 4.57 1scfB1 LEU 30 HB2 0.50 0.09 -0.27 -0.04 1.64 1.92 1scfB1 LEU 30 HB3 0.53 0.02 -0.07 -0.04 1.64 2.08 1scfB1 LEU 30 HG 0.17 -0.01 -0.70 -0.04 1.64 1.07 1scfB1 LEU 30 HD13 0.21 -0.02 -0.23 -0.04 0.93 0.85 1scfB1 LEU 30 HD23 -0.20 -0.01 -0.17 -0.04 0.89 0.48 1scfB1 LYS 31 H 0.12 0.19 -0.01 -0.55 8.42 8.16 1scfB1 LYS 31 HA 0.12 0.28 0.41 -0.75 4.32 4.37 1scfB1 LYS 31 HB2 0.05 -0.07 0.11 -0.04 1.87 1.92 1scfB1 LYS 31 HB3 0.04 0.04 -0.06 -0.04 1.79 1.78 1scfB1 LYS 31 HG2 0.05 0.58 -0.31 -0.04 1.46 1.73 1scfB1 LYS 31 HG3 0.06 -0.18 -0.21 -0.04 1.46 1.09 1scfB1 LYS 31 HD2 0.05 -0.08 -0.03 -0.04 1.69 1.59 1scfB1 LYS 31 HD3 0.04 -0.00 -0.03 -0.04 1.68 1.64 1scfB1 LYS 31 HE2 0.03 -0.05 -0.05 -0.04 2.99 2.88 1scfB1 LYS 31 HE3 0.03 -0.06 -0.03 -0.04 2.99 2.89 1scfB1 TYR 32 H 0.32 0.41 0.07 -0.55 8.29 8.54 1scfB1 TYR 32 HA -0.01 -0.02 0.32 -0.75 4.56 4.10 1scfB1 TYR 32 HB2 0.27 0.00 -0.01 -0.04 3.06 3.28 1scfB1 TYR 32 HB3 0.18 0.03 0.10 -0.04 2.98 3.25 1scfB1 TYR 32 HD2 -0.08 -0.02 -0.14 -0.04 7.15 6.87 1scfB1 TYR 32 HE2 -0.14 -0.06 -0.11 -0.04 6.85 6.50 1scfB1 VAL 33 H -0.48 0.11 0.10 -0.55 8.24 7.41 1scfB1 VAL 33 HA -0.19 0.17 0.71 -0.75 4.13 4.07 1scfB1 VAL 33 HB -0.26 -0.06 0.08 -0.04 2.12 1.84 1scfB1 VAL 33 HG13 -0.09 0.05 -0.03 -0.04 0.97 0.85 1scfB1 VAL 33 HG23 -0.21 -0.00 0.04 -0.04 0.95 0.74 1scfB1 PRO 34 HA 0.00 -0.05 0.36 -0.51 4.44 4.24 1scfB1 PRO 34 HB2 0.02 0.03 0.04 -0.04 2.28 2.33 1scfB1 PRO 34 HB3 0.05 -0.02 0.07 -0.04 2.02 2.07 1scfB1 PRO 34 HG2 0.04 0.00 0.10 -0.04 2.03 2.14 1scfB1 PRO 34 HG3 0.07 0.04 0.10 -0.04 2.03 2.20 1scfB1 PRO 34 HD2 -0.00 0.10 0.20 -0.04 3.68 3.94 1scfB1 PRO 34 HD3 -0.05 0.32 0.40 -0.04 3.65 4.28 1scfB1 GLY 35 H -0.06 0.10 0.14 -0.55 8.43 8.07 1scfB1 GLY 35 HA2 -0.05 -0.08 0.19 -0.51 4.01 3.55 1scfB1 GLY 35 HA3 -0.03 0.26 0.66 -0.51 4.01 4.40 1scfB1 ASP 37 HA -0.14 -0.02 0.35 -0.75 4.63 4.07 1scfB1 ASP 37 HB2 -0.05 0.00 -0.03 -0.04 2.71 2.59 1scfB1 ASP 37 HB3 -0.07 -0.01 0.08 -0.04 2.70 2.67 1scfB1 VAL 38 H -0.07 0.05 -0.53 -0.55 8.24 7.14 1scfB1 VAL 38 HA -0.01 0.20 0.85 -0.75 4.13 4.42 1scfB1 VAL 38 HB -0.00 -0.03 0.03 -0.04 2.12 2.08 1scfB1 VAL 38 HG13 -0.01 -0.02 -0.12 -0.04 0.97 0.77 1scfB1 VAL 38 HG23 -0.01 -0.01 -0.05 -0.04 0.95 0.84 1scfB1 LEU 39 H 0.01 0.67 0.21 -0.55 8.37 8.71 1scfB1 LEU 39 HA 0.04 0.09 0.58 -0.75 4.35 4.31 1scfB1 LEU 39 HB2 0.20 0.12 0.11 -0.04 1.64 2.02 1scfB1 LEU 39 HB3 0.11 0.01 0.05 -0.04 1.64 1.76 1scfB1 LEU 39 HG 0.03 -0.12 0.01 -0.04 1.64 1.52 1scfB1 LEU 39 HD13 0.08 0.01 0.04 -0.04 0.93 1.02 1scfB1 LEU 39 HD23 0.02 -0.01 0.03 -0.04 0.89 0.89 1scfB1 PRO 40 HA -0.01 0.11 0.43 -0.51 4.44 4.46 1scfB1 PRO 40 HB2 -0.40 -0.08 0.14 -0.04 2.28 1.90 1scfB1 PRO 40 HB3 -0.03 0.04 0.18 -0.04 2.02 2.17 1scfB1 PRO 40 HG2 -0.00 0.04 0.14 -0.04 2.03 2.17 1scfB1 PRO 40 HG3 -0.00 0.09 0.13 -0.04 2.03 2.20 1scfB1 PRO 40 HD2 -0.13 0.06 0.23 -0.04 3.68 3.80 1scfB1 PRO 40 HD3 -0.01 0.15 0.30 -0.04 3.65 4.06 1scfB1 SER 41 H -0.24 0.19 0.20 -0.55 8.46 8.07 1scfB1 SER 41 HA -1.17 0.13 0.17 -0.75 4.49 2.86 1scfB1 SER 41 HB2 -0.98 -0.01 0.09 -0.04 3.95 3.01 1scfB1 SER 41 HB3 -0.41 0.05 0.16 -0.04 3.93 3.68 1scfB1 HIS 42 H -0.31 0.05 -0.42 -0.55 8.41 7.19 1scfB1 HIS 42 HA -0.07 0.08 0.29 -0.75 4.63 4.18 1scfB1 HIS 42 HB2 0.03 -0.01 0.03 -0.04 3.26 3.27 1scfB1 HIS 42 HB3 0.02 -0.01 -0.05 -0.04 3.20 3.13 1scfB1 HIS 42 HD2 -0.02 0.04 -0.26 -0.04 6.97 6.68 1scfB1 HIS 42 HE1 -0.03 0.01 0.14 -0.04 7.75 7.83 1scfB1 CYS 43 H -0.52 0.49 -0.24 -0.55 8.50 7.68 1scfB1 CYS 43 HA -0.07 0.04 0.45 -0.75 4.58 4.24 1scfB1 CYS 43 HB2 0.07 0.15 -0.04 -0.04 2.97 3.11 1scfB1 CYS 43 HB3 0.07 0.01 0.08 -0.04 2.97 3.09 1scfB1 TRP 44 H -0.58 0.26 -0.25 -0.55 7.97 6.86 1scfB1 TRP 44 HA 0.11 0.18 0.91 -0.75 4.62 5.07 1scfB1 TRP 44 HB2 -0.16 -0.04 -0.10 -0.04 3.23 2.89 1scfB1 TRP 44 HB3 -0.04 0.09 -0.27 -0.04 3.23 2.97 1scfB1 TRP 44 HD1 -0.08 -0.06 -0.28 -0.04 7.22 6.75 1scfB1 TRP 44 HE1 -0.11 0.31 -0.41 -0.04 10.20 9.96 1scfB1 TRP 44 HE3 -0.15 -0.02 -0.38 -0.04 7.59 6.99 1scfB1 TRP 44 HZ2 -0.12 -0.01 -0.10 -0.04 7.44 7.18 1scfB1 TRP 44 HZ3 -0.12 -0.05 -0.10 -0.04 7.13 6.82 1scfB1 TRP 44 HH2 -0.11 0.00 -0.15 -0.04 7.19 6.90 1scfB1 ILE 45 H -0.79 0.53 0.19 -0.55 8.25 7.64 1scfB1 ILE 45 HA -0.19 0.01 0.17 -0.75 4.18 3.42 1scfB1 ILE 45 HB -1.03 0.03 0.12 -0.04 1.89 0.97 1scfB1 ILE 45 HG12 -1.18 -0.04 -0.07 -0.04 1.49 0.16 1scfB1 ILE 45 HG13 -0.27 0.03 -0.09 -0.04 1.21 0.83 1scfB1 ILE 45 HG23 -0.33 0.01 -0.10 -0.04 0.93 0.47 1scfB1 ILE 45 HD13 -0.09 0.01 0.06 -0.04 0.88 0.82 1scfB1 SER 46 H -0.06 0.12 -0.24 -0.55 8.46 7.73 1scfB1 SER 46 HA 0.04 0.03 0.43 -0.75 4.49 4.23 1scfB1 SER 46 HB2 0.07 -0.02 0.03 -0.04 3.95 3.99 1scfB1 SER 46 HB3 0.22 0.18 0.08 -0.04 3.93 4.37 1scfB1 GLU 47 H -0.50 0.19 -0.15 -0.55 8.60 7.59 1scfB1 GLU 47 HA -0.21 0.04 0.55 -0.75 4.29 3.93 1scfB1 GLU 47 HB2 -2.00 0.01 0.01 -0.04 2.09 0.08 1scfB1 GLU 47 HB3 -0.86 0.11 0.11 -0.04 1.99 1.31 1scfB1 GLU 47 HG2 -0.38 0.04 0.01 -0.04 2.34 1.97 1scfB1 GLU 47 HG3 -0.23 -0.04 0.09 -0.04 2.34 2.11 1scfB1 VAL 49 HA 0.08 -0.16 0.30 -0.75 4.13 3.60 1scfB1 VAL 49 HB 0.08 -0.06 -0.00 -0.04 2.12 2.10 1scfB1 VAL 49 HG13 0.24 0.02 0.02 -0.04 0.97 1.21 1scfB1 VAL 49 HG23 0.11 0.07 -0.03 -0.04 0.95 1.06 1scfB1 VAL 50 H 0.01 0.53 -0.63 -0.55 8.24 7.60 1scfB1 VAL 50 HA 0.04 -0.02 0.46 -0.75 4.13 3.85 1scfB1 VAL 50 HB -0.01 0.14 0.15 -0.04 2.12 2.35 1scfB1 VAL 50 HG13 0.02 -0.03 -0.11 -0.04 0.97 0.81 1scfB1 VAL 50 HG23 0.03 0.04 0.04 -0.04 0.95 1.02 1scfB1 GLN 51 H -0.00 0.65 0.26 -0.55 8.47 8.83 1scfB1 GLN 51 HA 0.04 0.02 0.51 -0.75 4.36 4.17 1scfB1 GLN 51 HB2 0.00 0.05 0.05 -0.04 2.15 2.21 1scfB1 GLN 51 HB3 0.05 -0.17 0.00 -0.04 2.02 1.86 1scfB1 GLN 51 HG2 -0.04 0.29 0.16 -0.04 2.40 2.77 1scfB1 GLN 51 HG3 -0.03 0.26 0.11 -0.04 2.39 2.69 1scfB1 GLN 51 HE21 0.02 -0.06 0.01 -0.04 6.97 6.90 1scfB1 GLN 51 HE22 -0.02 0.08 0.04 -0.04 7.69 7.75 1scfB1 LEU 52 H 0.06 0.24 -0.24 -0.55 8.37 7.89 1scfB1 LEU 52 HA 0.20 0.02 0.36 -0.75 4.35 4.18 1scfB1 LEU 52 HB2 0.11 0.15 0.08 -0.04 1.64 1.94 1scfB1 LEU 52 HB3 0.24 -0.03 -0.06 -0.04 1.64 1.74 1scfB1 LEU 52 HG -0.01 -0.02 -0.10 -0.04 1.64 1.47 1scfB1 LEU 52 HD13 -0.01 0.04 -0.05 -0.04 0.93 0.87 1scfB1 LEU 52 HD23 -0.16 -0.02 -0.06 -0.04 0.89 0.61 1scfB1 SER 53 H 0.09 0.65 -0.21 -0.55 8.46 8.44 1scfB1 SER 53 HA 0.10 -0.04 0.47 -0.75 4.49 4.26 1scfB1 SER 53 HB2 0.07 0.11 0.08 -0.04 3.95 4.16 1scfB1 SER 53 HB3 0.06 0.23 0.24 -0.04 3.93 4.41 1scfB1 ASP 54 H 0.06 0.58 -0.12 -0.55 8.40 8.38 1scfB1 ASP 54 HA 0.04 -0.01 0.23 -0.75 4.63 4.14 1scfB1 ASP 54 HB2 0.05 0.09 0.12 -0.04 2.71 2.94 1scfB1 ASP 54 HB3 0.04 -0.07 0.00 -0.04 2.70 2.62 1scfB1 SER 55 H 0.10 0.57 -0.07 -0.55 8.46 8.51 1scfB1 SER 55 HA 0.01 0.03 0.56 -0.75 4.49 4.33 1scfB1 SER 55 HB2 0.23 0.02 0.09 -0.04 3.95 4.24 1scfB1 SER 55 HB3 -0.12 -0.00 0.06 -0.04 3.93 3.82 1scfB1 LEU 56 H 0.11 0.68 -0.11 -0.55 8.37 8.50 1scfB1 LEU 56 HA 0.01 0.01 0.40 -0.75 4.35 4.02 1scfB1 LEU 56 HB2 0.09 0.15 0.14 -0.04 1.64 1.98 1scfB1 LEU 56 HB3 0.04 -0.08 -0.01 -0.04 1.64 1.55 1scfB1 LEU 56 HG 0.24 0.06 -0.00 -0.04 1.64 1.89 1scfB1 LEU 56 HD13 0.01 -0.02 -0.17 -0.04 0.93 0.70 1scfB1 LEU 56 HD23 0.10 -0.03 -0.03 -0.04 0.89 0.90 1scfB1 THR 57 H 0.04 0.61 -0.17 -0.55 8.28 8.22 1scfB1 THR 57 HA 0.01 -0.04 0.36 -0.75 4.39 3.96 1scfB1 THR 57 HB 0.03 0.13 0.18 -0.04 4.32 4.62 1scfB1 THR 57 HG23 0.02 -0.03 -0.05 -0.04 1.22 1.12 1scfB1 ASP 58 H 0.02 0.55 -0.12 -0.55 8.40 8.30 1scfB1 ASP 58 HA 0.02 -0.01 0.45 -0.75 4.63 4.33 1scfB1 ASP 58 HB2 -0.00 0.14 0.22 -0.04 2.71 3.04 1scfB1 ASP 58 HB3 0.00 -0.06 -0.01 -0.04 2.70 2.59 1scfB1 LEU 59 H 0.01 0.59 -0.18 -0.55 8.37 8.25 1scfB1 LEU 59 HA 0.09 -0.00 0.48 -0.75 4.35 4.17 1scfB1 LEU 59 HB2 -0.03 0.10 0.13 -0.04 1.64 1.81 1scfB1 LEU 59 HB3 0.04 0.08 0.17 -0.04 1.64 1.90 1scfB1 LEU 59 HG 0.32 -0.07 -0.10 -0.04 1.64 1.75 1scfB1 LEU 59 HD13 0.29 -0.00 0.02 -0.04 0.93 1.20 1scfB1 LEU 59 HD23 0.12 -0.01 -0.04 -0.04 0.89 0.93 1scfB1 LEU 60 H 0.02 0.62 -0.14 -0.55 8.37 8.33 1scfB1 LEU 60 HA 0.05 -0.08 0.37 -0.75 4.35 3.94 1scfB1 LEU 60 HB2 -0.09 0.02 0.08 -0.04 1.64 1.60 1scfB1 LEU 60 HB3 -0.06 0.20 0.14 -0.04 1.64 1.89 1scfB1 LEU 60 HG -0.37 0.01 -0.05 -0.04 1.64 1.19 1scfB1 LEU 60 HD13 -0.76 -0.06 0.06 -0.04 0.93 0.12 1scfB1 LEU 60 HD23 -0.16 -0.01 -0.02 -0.04 0.89 0.67 1scfB1 ASP 61 H 0.03 0.39 -0.35 -0.55 8.40 7.92 1scfB1 ASP 61 HA 0.07 0.05 0.44 -0.75 4.63 4.45 1scfB1 ASP 61 HB2 0.04 -0.08 0.14 -0.04 2.71 2.76 1scfB1 ASP 61 HB3 0.03 0.02 0.12 -0.04 2.70 2.83 1scfB1 LYS 62 H 0.01 0.52 -0.46 -0.55 8.42 7.94 1scfB1 LYS 62 HA -0.16 0.03 0.54 -0.75 4.32 3.97 1scfB1 LYS 62 HB2 -0.33 0.18 0.13 -0.04 1.87 1.82 1scfB1 LYS 62 HB3 -0.53 -0.11 0.11 -0.04 1.79 1.21 1scfB1 LYS 62 HG2 0.00 0.17 0.09 -0.04 1.46 1.68 1scfB1 LYS 62 HG3 0.05 -0.08 0.05 -0.04 1.46 1.44 1scfB1 LYS 62 HD2 -0.06 -0.06 0.04 -0.04 1.69 1.56 1scfB1 LYS 62 HD3 -0.06 0.04 -0.10 -0.04 1.68 1.52 1scfB1 LYS 62 HE2 0.06 -0.04 -0.02 -0.04 2.99 2.95 1scfB1 LYS 62 HE3 0.01 -0.06 -0.02 -0.04 2.99 2.88 1scfB1 PHE 63 H 0.11 0.46 -0.18 -0.55 8.34 8.19 1scfB1 PHE 63 HA 0.05 0.14 0.89 -0.75 4.62 4.93 1scfB1 PHE 63 HB2 0.11 0.03 0.02 -0.04 3.15 3.26 1scfB1 PHE 63 HB3 0.13 -0.10 0.11 -0.04 3.06 3.16 1scfB1 PHE 63 HD2 -0.01 0.05 -0.02 -0.04 7.28 7.26 1scfB1 PHE 63 HE2 -0.03 0.03 -0.02 -0.04 7.38 7.32 1scfB1 PHE 63 HZ -0.11 0.02 -0.01 -0.04 7.32 7.19 1scfB1 SER 64 H 0.21 0.14 0.20 -0.55 8.46 8.47 1scfB1 SER 64 HA 0.04 0.20 0.75 -0.75 4.49 4.73 1scfB1 SER 64 HB2 0.03 -0.03 0.04 -0.04 3.95 3.95 1scfB1 SER 64 HB3 -0.03 -0.01 0.10 -0.04 3.93 3.95 1scfB1 ASN 65 H -0.32 0.15 0.12 -0.55 8.53 7.93 1scfB1 ASN 65 HA -0.13 0.05 0.77 -0.75 4.76 4.70 1scfB1 ASN 65 HB2 -0.88 0.04 0.04 -0.04 2.88 2.05 1scfB1 ASN 65 HB3 -0.27 0.03 0.04 -0.04 2.79 2.56 1scfB1 ASN 65 HD21 -0.02 0.03 -0.07 -0.04 7.03 6.92 1scfB1 ASN 65 HD22 -0.11 0.03 -0.08 -0.04 7.74 7.54 1scfB1 ILE 66 H -0.02 0.13 0.22 -0.55 8.25 8.03 1scfB1 ILE 66 HA -0.02 0.17 0.83 -0.75 4.18 4.41 1scfB1 ILE 66 HB 0.00 -0.08 0.21 -0.04 1.89 1.98 1scfB1 ILE 66 HG12 0.01 0.09 -0.04 -0.04 1.49 1.50 1scfB1 ILE 66 HG13 0.03 0.03 -0.18 -0.04 1.21 1.05 1scfB1 ILE 66 HG23 -0.00 -0.00 -0.08 -0.04 0.93 0.80 1scfB1 ILE 66 HD13 0.02 -0.01 0.06 -0.04 0.88 0.91 1scfB1 SER 67 H -0.02 0.21 0.04 -0.55 8.46 8.14 1scfB1 SER 67 HA -0.01 0.13 0.60 -0.75 4.49 4.45 1scfB1 SER 67 HB2 -0.01 0.05 0.17 -0.04 3.95 4.12 1scfB1 SER 67 HB3 -0.02 0.00 0.03 -0.04 3.93 3.90 1scfB1 GLU 68 H -0.01 0.34 -0.21 -0.55 8.60 8.18 1scfB1 GLU 68 HA -0.01 0.18 0.65 -0.75 4.29 4.36 1scfB1 GLU 68 HB2 -0.01 -0.01 -0.14 -0.04 2.09 1.90 1scfB1 GLU 68 HB3 -0.01 -0.03 -0.01 -0.04 1.99 1.90 1scfB1 GLU 68 HG2 -0.01 0.03 -0.33 -0.04 2.34 1.99 1scfB1 GLU 68 HG3 -0.01 0.02 -0.13 -0.04 2.34 2.18 1scfB1 GLY 69 H -0.01 0.15 -0.01 -0.55 8.43 8.01 1scfB1 GLY 69 HA2 -0.01 0.14 0.39 -0.51 4.01 4.02 1scfB1 GLY 69 HA3 -0.01 0.03 0.38 -0.51 4.01 3.90 1scfB1 LEU 70 H -0.01 0.13 0.10 -0.55 8.37 8.04 1scfB1 LEU 70 HA -0.01 0.05 0.59 -0.75 4.35 4.22 1scfB1 LEU 70 HB2 -0.03 -0.00 0.11 -0.04 1.64 1.68 1scfB1 LEU 70 HB3 -0.04 0.07 -0.02 -0.04 1.64 1.60 1scfB1 LEU 70 HG -0.03 0.01 -0.01 -0.04 1.64 1.57 1scfB1 LEU 70 HD13 -0.02 0.01 -0.04 -0.04 0.93 0.85 1scfB1 LEU 70 HD23 -0.01 -0.01 0.01 -0.04 0.89 0.84 1scfB1 SER 71 H -0.01 0.10 0.29 -0.55 8.46 8.29 1scfB1 SER 71 HA -0.04 0.28 0.65 -0.75 4.49 4.63 1scfB1 SER 71 HB2 0.02 0.02 0.25 -0.04 3.95 4.20 1scfB1 SER 71 HB3 0.00 0.13 0.13 -0.04 3.93 4.15 1scfB1 ASN 72 H -0.15 0.27 0.13 -0.55 8.53 8.23 1scfB1 ASN 72 HA -0.28 0.08 0.42 -0.75 4.76 4.23 1scfB1 ASN 72 HB2 -0.92 -0.02 0.12 -0.04 2.88 2.02 1scfB1 ASN 72 HB3 -1.09 0.07 0.03 -0.04 2.79 1.76 1scfB1 ASN 72 HD21 -0.09 0.31 0.06 -0.04 7.03 7.27 1scfB1 ASN 72 HD22 -0.22 -0.04 0.06 -0.04 7.74 7.49 1scfB1 TYR 73 H -0.01 0.09 -0.16 -0.55 8.29 7.66 1scfB1 TYR 73 HA -0.02 0.17 0.36 -0.75 4.56 4.32 1scfB1 TYR 73 HB2 0.07 0.16 -0.12 -0.04 3.06 3.13 1scfB1 TYR 73 HB3 0.00 -0.17 0.03 -0.04 2.98 2.80 1scfB1 TYR 73 HD2 0.07 -0.00 -0.47 -0.04 7.15 6.70 1scfB1 TYR 73 HE2 0.04 0.10 -0.05 -0.04 6.85 6.90 1scfB1 SER 74 H 0.13 0.02 -0.06 -0.55 8.46 8.01 1scfB1 SER 74 HA 0.12 0.05 0.38 -0.75 4.49 4.29 1scfB1 SER 74 HB2 0.01 -0.04 0.18 -0.04 3.95 4.07 1scfB1 SER 74 HB3 0.03 0.04 0.06 -0.04 3.93 4.02 1scfB1 ILE 75 H -0.08 0.47 -0.33 -0.55 8.25 7.76 1scfB1 ILE 75 HA -0.06 0.02 0.38 -0.75 4.18 3.76 1scfB1 ILE 75 HB -0.16 0.07 0.12 -0.04 1.89 1.88 1scfB1 ILE 75 HG12 -0.07 -0.06 -0.04 -0.04 1.49 1.29 1scfB1 ILE 75 HG13 -0.07 0.01 -0.03 -0.04 1.21 1.08 1scfB1 ILE 75 HG23 -0.14 0.01 -0.19 -0.04 0.93 0.57 1scfB1 ILE 75 HD13 -0.11 0.02 -0.16 -0.04 0.88 0.59 1scfB1 ILE 76 H -0.16 0.72 0.04 -0.55 8.25 8.30 1scfB1 ILE 76 HA -0.08 0.00 0.30 -0.75 4.18 3.65 1scfB1 ILE 76 HB -0.16 0.04 0.15 -0.04 1.89 1.88 1scfB1 ILE 76 HG12 -0.02 -0.04 -0.00 -0.04 1.49 1.39 1scfB1 ILE 76 HG13 -0.21 0.05 0.12 -0.04 1.21 1.13 1scfB1 ILE 76 HG23 -0.01 -0.02 -0.06 -0.04 0.93 0.80 1scfB1 ILE 76 HD13 -0.18 -0.02 -0.20 -0.04 0.88 0.45 1scfB1 ASP 77 H -0.18 0.62 -0.07 -0.55 8.40 8.23 1scfB1 ASP 77 HA -0.09 0.01 0.37 -0.75 4.63 4.16 1scfB1 ASP 77 HB2 -0.24 0.13 0.10 -0.04 2.71 2.66 1scfB1 ASP 77 HB3 -0.02 0.04 0.13 -0.04 2.70 2.80 1scfB1 LYS 78 H -0.02 0.54 -0.10 -0.55 8.42 8.27 1scfB1 LYS 78 HA 0.01 -0.05 0.51 -0.75 4.32 4.03 1scfB1 LYS 78 HB2 0.00 -0.01 0.17 -0.04 1.87 1.99 1scfB1 LYS 78 HB3 -0.02 0.24 0.20 -0.04 1.79 2.17 1scfB1 LYS 78 HG2 0.02 0.02 -0.09 -0.04 1.46 1.37 1scfB1 LYS 78 HG3 0.01 -0.05 0.08 -0.04 1.46 1.46 1scfB1 LYS 78 HD2 0.00 -0.03 0.02 -0.04 1.69 1.64 1scfB1 LYS 78 HD3 -0.00 -0.00 0.01 -0.04 1.68 1.64 1scfB1 LYS 78 HE2 0.02 0.04 0.00 -0.04 2.99 3.02 1scfB1 LYS 78 HE3 0.01 -0.01 0.01 -0.04 2.99 2.97 1scfB1 LEU 79 H -0.03 0.48 -0.23 -0.55 8.37 8.04 1scfB1 LEU 79 HA 0.09 0.02 0.52 -0.75 4.35 4.23 1scfB1 LEU 79 HB2 -0.07 0.15 0.16 -0.04 1.64 1.83 1scfB1 LEU 79 HB3 -0.24 -0.06 0.01 -0.04 1.64 1.31 1scfB1 LEU 79 HG -0.10 0.26 -0.08 -0.04 1.64 1.69 1scfB1 LEU 79 HD13 -0.28 -0.03 -0.07 -0.04 0.93 0.52 1scfB1 LEU 79 HD23 -0.02 -0.03 -0.07 -0.04 0.89 0.72 1scfB1 VAL 80 H -0.00 0.67 0.02 -0.55 8.24 8.38 1scfB1 VAL 80 HA 0.06 0.01 0.44 -0.75 4.13 3.88 1scfB1 VAL 80 HB -0.00 0.22 0.21 -0.04 2.12 2.51 1scfB1 VAL 80 HG13 0.02 -0.02 -0.09 -0.04 0.97 0.85 1scfB1 VAL 80 HG23 -0.01 0.03 -0.16 -0.04 0.95 0.77 1scfB1 ASN 81 H 0.02 0.54 -0.09 -0.55 8.53 8.45 1scfB1 ASN 81 HA 0.02 0.01 0.33 -0.75 4.76 4.37 1scfB1 ASN 81 HB2 0.02 0.07 0.13 -0.04 2.88 3.06 1scfB1 ASN 81 HB3 0.01 -0.04 0.05 -0.04 2.79 2.77 1scfB1 ASN 81 HD21 0.02 -0.04 -0.06 -0.04 7.03 6.91 1scfB1 ASN 81 HD22 0.02 -0.02 -0.03 -0.04 7.74 7.67 1scfB1 ILE 82 H 0.06 0.49 -0.13 -0.55 8.25 8.12 1scfB1 ILE 82 HA 0.01 -0.01 0.44 -0.75 4.18 3.86 1scfB1 ILE 82 HB 0.15 0.16 0.21 -0.04 1.89 2.37 1scfB1 ILE 82 HG12 0.03 -0.06 0.07 -0.04 1.49 1.48 1scfB1 ILE 82 HG13 0.05 0.05 0.13 -0.04 1.21 1.40 1scfB1 ILE 82 HG23 0.04 -0.01 -0.08 -0.04 0.93 0.83 1scfB1 ILE 82 HD13 0.11 -0.02 0.01 -0.04 0.88 0.94 1scfB1 VAL 83 H 0.11 0.53 -0.12 -0.55 8.24 8.22 1scfB1 VAL 83 HA 0.01 0.05 0.42 -0.75 4.13 3.86 1scfB1 VAL 83 HB 0.30 0.07 0.10 -0.04 2.12 2.54 1scfB1 VAL 83 HG13 0.15 0.01 -0.06 -0.04 0.97 1.03 1scfB1 VAL 83 HG23 0.09 -0.01 0.05 -0.04 0.95 1.04 1scfB1 ASP 84 H 0.04 0.59 -0.09 -0.55 8.40 8.39 1scfB1 ASP 84 HA 0.02 0.04 0.63 -0.75 4.63 4.58 1scfB1 ASP 84 HB2 0.02 0.14 0.12 -0.04 2.71 2.95 1scfB1 ASP 84 HB3 0.01 -0.06 -0.00 -0.04 2.70 2.61 1scfB1 ASP 85 H -0.01 0.47 -0.22 -0.55 8.40 8.10 1scfB1 ASP 85 HA -0.03 0.02 0.69 -0.75 4.63 4.56 1scfB1 ASP 85 HB2 -0.05 0.18 0.18 -0.04 2.71 2.98 1scfB1 ASP 85 HB3 -0.06 -0.07 0.05 -0.04 2.70 2.58 1scfB1 LEU 86 H -0.08 0.39 -0.14 -0.55 8.37 8.00 1scfB1 LEU 86 HA -0.23 0.01 0.62 -0.75 4.35 4.00 1scfB1 LEU 86 HB2 -0.14 0.10 0.19 -0.04 1.64 1.75 1scfB1 LEU 86 HB3 -0.38 0.02 0.04 -0.04 1.64 1.28 1scfB1 LEU 86 HG -0.27 0.06 0.06 -0.04 1.64 1.44 1scfB1 LEU 86 HD13 -0.29 -0.01 -0.01 -0.04 0.93 0.58 1scfB1 LEU 86 HD23 -1.21 -0.01 0.02 -0.04 0.89 -0.35 1scfB1 VAL 87 H -0.01 0.44 -0.15 -0.55 8.24 7.97 1scfB1 VAL 87 HA 0.04 0.10 0.45 -0.75 4.13 3.97 1scfB1 VAL 87 HB 0.01 0.08 0.18 -0.04 2.12 2.35 1scfB1 VAL 87 HG13 0.02 -0.01 -0.11 -0.04 0.97 0.83 1scfB1 VAL 87 HG23 0.04 0.08 -0.05 -0.04 0.95 0.97 1scfB1 GLU 88 H -0.01 0.38 -0.21 -0.55 8.60 8.21 1scfB1 GLU 88 HA 0.00 0.01 0.25 -0.75 4.29 3.80 1scfB1 GLU 88 HB2 -0.02 0.10 0.19 -0.04 2.09 2.32 1scfB1 GLU 88 HB3 -0.01 -0.05 0.03 -0.04 1.99 1.92 1scfB1 GLU 88 HG2 0.00 -0.06 0.05 -0.04 2.34 2.29 1scfB1 GLU 88 HG3 -0.00 0.18 0.16 -0.04 2.34 2.63 1scfB1 CYS 89 H -0.04 0.52 -0.15 -0.55 8.50 8.28 1scfB1 CYS 89 HA -0.03 -0.05 0.45 -0.75 4.58 4.20 1scfB1 CYS 89 HB2 -0.07 -0.06 0.12 -0.04 2.97 2.92 1scfB1 CYS 89 HB3 -0.10 0.14 0.19 -0.04 2.97 3.16 1scfB1 VAL 90 H 0.01 0.52 -0.32 -0.55 8.24 7.90 1scfB1 VAL 90 HA 0.02 -0.00 0.64 -0.75 4.13 4.04 1scfB1 VAL 90 HB 0.08 0.18 0.21 -0.04 2.12 2.55 1scfB1 VAL 90 HG13 0.06 -0.02 -0.00 -0.04 0.97 0.96 1scfB1 VAL 90 HG23 0.25 -0.04 -0.02 -0.04 0.95 1.11 1scfB1 LYS 91 H 0.01 0.37 -0.19 -0.55 8.42 8.06 1scfB1 LYS 91 HA 0.02 0.19 0.76 -0.75 4.32 4.53 1scfB1 LYS 91 HB2 0.01 0.03 0.08 -0.04 1.87 1.95 1scfB1 LYS 91 HB3 0.01 -0.09 0.07 -0.04 1.79 1.75 1scfB1 LYS 91 HG2 0.03 0.02 -0.05 -0.04 1.46 1.42 1scfB1 LYS 91 HG3 0.03 0.09 -0.12 -0.04 1.46 1.42 1scfB1 LYS 91 HD2 0.02 -0.04 -0.10 -0.04 1.69 1.53 1scfB1 LYS 91 HD3 0.02 -0.06 -0.03 -0.04 1.68 1.58 1scfB1 LYS 91 HE2 0.04 0.01 -0.03 -0.04 2.99 2.97 1scfB1 LYS 91 HE3 0.03 0.04 -0.05 -0.04 2.99 2.98 1scfB1 GLU 92 H -0.01 0.23 -0.26 -0.55 8.60 8.02 1scfB1 GLU 92 HA -0.01 0.04 0.55 -0.75 4.29 4.12 1scfB1 GLU 92 HB2 -0.02 0.05 0.17 -0.04 2.09 2.25 1scfB1 GLU 92 HB3 -0.02 -0.10 -0.05 -0.04 1.99 1.78 1scfB1 GLU 92 HG2 -0.01 0.21 0.02 -0.04 2.34 2.52 1scfB1 GLU 92 HG3 -0.02 -0.08 -0.00 -0.04 2.34 2.20 1scfB1 ASN 93 H -0.02 0.40 0.03 -0.55 8.53 8.39 1scfB1 ASN 93 HA -0.03 -0.17 0.40 -0.75 4.76 4.20 1scfB1 SER 94 H -0.02 -0.01 0.22 -0.55 8.46 8.10 1scfB1 SER 94 HA -0.01 0.24 0.17 -0.75 4.49 4.13 1scfB1 SER 94 HB2 -0.01 -0.08 0.10 -0.04 3.95 3.92 1scfB1 SER 94 HB3 -0.01 0.20 0.14 -0.04 3.93 4.22 1scfB1 SER 95 H -0.03 0.01 -0.25 -0.55 8.46 7.65 1scfB1 SER 95 HA -0.02 -0.07 0.52 -0.75 4.49 4.16 1scfB1 SER 95 HB2 -0.04 -0.01 0.09 -0.04 3.95 3.95 1scfB1 SER 95 HB3 -0.04 0.07 0.08 -0.04 3.93 4.00 1scfB1 LYS 96 H -0.02 0.07 0.30 -0.55 8.42 8.22 1scfB1 LYS 96 HA -0.01 0.14 0.39 -0.75 4.32 4.08 1scfB1 ASP 97 H -0.02 -0.10 -0.32 -0.55 8.40 7.41 1scfB1 ASP 97 HA -0.01 0.04 0.09 -0.75 4.63 3.99 1scfB1 LEU 98 H -0.01 -0.01 -0.12 -0.55 8.37 7.69 1scfB1 LEU 98 HA 0.11 -0.06 0.50 -0.75 4.35 4.15 1scfB1 LEU 98 HB2 0.01 -0.16 0.10 -0.04 1.64 1.54 1scfB1 LEU 98 HB3 0.00 0.21 0.09 -0.04 1.64 1.90 1scfB1 LEU 98 HG 0.06 0.11 -0.01 -0.04 1.64 1.76 1scfB1 LEU 98 HD13 -0.05 -0.05 0.00 -0.04 0.93 0.79 1scfB1 LEU 98 HD23 0.02 0.02 -0.13 -0.04 0.89 0.76 1scfB1 LYS 99 H 0.09 0.16 0.23 -0.55 8.42 8.34 1scfB1 LYS 99 HA -0.07 -0.01 0.37 -0.75 4.32 3.85 1scfB1 LYS 99 HB2 -0.05 0.00 0.18 -0.04 1.87 1.95 1scfB1 LYS 99 HB3 0.02 0.04 0.11 -0.04 1.79 1.92 1scfB1 LYS 99 HG2 -1.04 -0.08 -0.19 -0.04 1.46 0.11 1scfB1 LYS 99 HG3 -0.33 -0.04 0.07 -0.04 1.46 1.12 1scfB1 LYS 99 HD2 -0.16 -0.01 0.11 -0.04 1.69 1.58 1scfB1 LYS 99 HD3 -0.71 0.07 0.02 -0.04 1.68 1.03 1scfB1 LYS 99 HE2 -0.19 -0.06 0.07 -0.04 2.99 2.77 1scfB1 LYS 99 HE3 -0.16 -0.03 0.07 -0.04 2.99 2.83 1scfB1 LYS 100 H -0.06 0.04 0.24 -0.55 8.42 8.09 1scfB1 LYS 100 HA 0.32 0.16 0.82 -0.75 4.32 4.87 1scfB1 LYS 100 HB2 0.04 -0.01 0.07 -0.04 1.87 1.93 1scfB1 LYS 100 HB3 0.09 -0.08 0.08 -0.04 1.79 1.84 1scfB1 LYS 100 HG2 0.07 -0.02 -0.06 -0.04 1.46 1.41 1scfB1 LYS 100 HG3 0.08 0.07 -0.52 -0.04 1.46 1.04 1scfB1 LYS 100 HD2 0.02 0.31 -0.00 -0.04 1.69 1.98 1scfB1 LYS 100 HD3 0.02 -0.17 -0.03 -0.04 1.68 1.46 1scfB1 LYS 100 HE2 0.02 0.09 0.01 -0.04 2.99 3.06 1scfB1 LYS 100 HE3 0.01 0.09 -0.03 -0.04 2.99 3.01 1scfB1 SER 101 H -0.19 0.02 0.10 -0.55 8.46 7.85 1scfB1 SER 101 HA 0.04 0.14 0.78 -0.75 4.49 4.70 1scfB1 SER 101 HB2 -0.04 0.01 0.04 -0.04 3.95 3.93 1scfB1 SER 101 HB3 -0.13 -0.02 0.20 -0.04 3.93 3.95 1scfB1 PHE 102 H 0.27 0.27 0.12 -0.55 8.34 8.44 1scfB1 PHE 102 HA 0.02 0.19 0.98 -0.75 4.62 5.06 1scfB1 PHE 102 HB2 0.02 -0.03 -0.07 -0.04 3.15 3.03 1scfB1 PHE 102 HB3 0.02 0.11 0.02 -0.04 3.06 3.17 1scfB1 PHE 102 HD2 0.02 0.04 -0.21 -0.04 7.28 7.09 1scfB1 PHE 102 HE2 0.04 0.23 -0.12 -0.04 7.38 7.48 1scfB1 PHE 102 HZ 0.01 0.05 -0.26 -0.04 7.32 7.08 1scfB1 LYS 103 H 0.12 0.11 0.12 -0.55 8.42 8.22 1scfB1 LYS 103 HA 0.07 0.04 0.66 -0.75 4.32 4.34 1scfB1 SER 104 H 0.06 0.05 0.10 -0.55 8.46 8.12 1scfB1 SER 104 HA 0.05 0.10 0.31 -0.75 4.49 4.19 1scfB1 SER 104 HB2 0.04 0.06 0.03 -0.04 3.95 4.03 1scfB1 SER 104 HB3 0.04 0.00 0.09 -0.04 3.93 4.02 1scfB1 PRO 105 HA 0.05 -0.02 0.25 -0.51 4.44 4.21 1scfB1 PRO 105 HB2 0.03 -0.09 -0.27 -0.04 2.28 1.91 1scfB1 PRO 105 HB3 0.02 0.18 0.00 -0.04 2.02 2.17 1scfB1 PRO 105 HG2 -0.05 0.06 -0.05 -0.04 2.03 1.95 1scfB1 PRO 105 HG3 0.01 0.10 0.08 -0.04 2.03 2.18 1scfB1 PRO 105 HD2 0.02 0.03 0.12 -0.04 3.68 3.80 1scfB1 PRO 105 HD3 0.02 0.09 0.22 -0.04 3.65 3.94 1scfB1 GLU 106 H 0.06 0.10 0.14 -0.55 8.60 8.34 1scfB1 GLU 106 HA 0.03 0.12 0.62 -0.75 4.29 4.31 1scfB1 GLU 106 HB2 0.04 -0.04 0.14 -0.04 2.09 2.19 1scfB1 GLU 106 HB3 0.05 -0.01 0.06 -0.04 1.99 2.05 1scfB1 GLU 106 HG2 0.02 0.11 0.05 -0.04 2.34 2.48 1scfB1 GLU 106 HG3 0.02 -0.04 0.06 -0.04 2.34 2.34 1scfB1 PRO 107 HA 0.07 0.00 0.31 -0.51 4.44 4.31 1scfB1 PRO 107 HB2 0.01 -0.02 0.03 -0.04 2.28 2.26 1scfB1 PRO 107 HB3 0.02 -0.01 -0.04 -0.04 2.02 1.95 1scfB1 PRO 107 HG2 0.02 -0.00 0.05 -0.04 2.03 2.05 1scfB1 PRO 107 HG3 0.03 0.07 -0.00 -0.04 2.03 2.09 1scfB1 PRO 107 HD2 0.02 0.04 0.21 -0.04 3.68 3.91 1scfB1 PRO 107 HD3 0.03 0.28 0.28 -0.04 3.65 4.20 1scfB1 ARG 108 H 0.11 0.54 0.27 -0.55 8.46 8.83 1scfB1 ARG 108 HA -0.13 0.12 0.87 -0.75 4.34 4.44 1scfB1 ARG 108 HB2 0.11 0.05 0.16 -0.04 1.90 2.17 1scfB1 ARG 108 HB3 -0.71 0.05 -0.03 -0.04 1.80 1.07 1scfB1 ARG 108 HG2 -0.15 -0.04 0.06 -0.04 1.67 1.50 1scfB1 ARG 108 HG3 0.01 0.08 -0.20 -0.04 1.67 1.51 1scfB1 ARG 108 HD2 -0.00 -0.02 -0.02 -0.04 3.22 3.13 1scfB1 ARG 108 HD3 0.11 -0.01 -0.01 -0.04 3.22 3.27 1scfB1 LEU 109 H -0.28 0.13 0.13 -0.55 8.37 7.80 1scfB1 LEU 109 HA -0.12 0.23 0.72 -0.75 4.35 4.43 1scfB1 LEU 109 HB2 -0.17 -0.06 0.07 -0.04 1.64 1.44 1scfB1 LEU 109 HB3 -0.13 0.08 -0.09 -0.04 1.64 1.46 1scfB1 LEU 109 HG -0.10 -0.05 -0.11 -0.04 1.64 1.34 1scfB1 LEU 109 HD13 -0.08 -0.01 -0.04 -0.04 0.93 0.76 1scfB1 LEU 109 HD23 -0.09 0.01 -0.12 -0.04 0.89 0.65 1scfB1 PHE 110 H 0.04 0.69 0.19 -0.55 8.34 8.71 1scfB1 PHE 110 HA -0.00 0.03 0.78 -0.75 4.62 4.68 1scfB1 PHE 110 HB2 0.13 0.18 0.04 -0.04 3.15 3.47 1scfB1 PHE 110 HB3 0.09 -0.16 -0.03 -0.04 3.06 2.92 1scfB1 PHE 110 HD2 0.05 0.05 -0.10 -0.04 7.28 7.24 1scfB1 PHE 110 HE2 -0.06 0.02 -0.05 -0.04 7.38 7.24 1scfB1 PHE 110 HZ -0.24 -0.02 -0.07 -0.04 7.32 6.95 1scfB1 THR 111 H 0.14 -0.00 0.10 -0.55 8.28 7.97 1scfB1 THR 111 HA 0.08 0.35 0.57 -0.75 4.39 4.64 1scfB1 THR 111 HB 0.09 0.22 0.21 -0.04 4.32 4.80 1scfB1 THR 111 HG23 0.05 0.01 0.06 -0.04 1.22 1.30 1scfB1 PRO 112 HA 0.34 0.06 0.38 -0.51 4.44 4.71 1scfB1 PRO 112 HB2 0.19 -0.01 0.08 -0.04 2.28 2.50 1scfB1 PRO 112 HB3 0.30 0.00 0.07 -0.04 2.02 2.35 1scfB1 PRO 112 HG2 0.20 0.12 -0.03 -0.04 2.03 2.28 1scfB1 PRO 112 HG3 0.26 0.07 0.10 -0.04 2.03 2.42 1scfB1 PRO 112 HD2 0.14 0.03 0.24 -0.04 3.68 4.05 1scfB1 PRO 112 HD3 0.14 0.52 0.31 -0.04 3.65 4.58 1scfB1 GLU 113 H 0.16 0.16 -0.20 -0.55 8.60 8.19 1scfB1 GLU 113 HA 0.18 0.06 0.45 -0.75 4.29 4.23 1scfB1 GLU 113 HB2 0.10 0.05 0.07 -0.04 2.09 2.27 1scfB1 GLU 113 HB3 0.10 -0.03 0.07 -0.04 1.99 2.09 1scfB1 GLU 113 HG2 0.08 -0.00 -0.26 -0.04 2.34 2.12 1scfB1 GLU 113 HG3 0.07 0.01 -0.02 -0.04 2.34 2.36 1scfB1 GLU 114 H 0.15 0.13 -0.18 -0.55 8.60 8.15 1scfB1 GLU 114 HA 0.06 0.06 0.53 -0.75 4.29 4.19 1scfB1 GLU 114 HB2 0.25 0.04 0.17 -0.04 2.09 2.50 1scfB1 GLU 114 HB3 0.25 0.06 -0.00 -0.04 1.99 2.26 1scfB1 GLU 114 HG2 0.09 0.04 0.04 -0.04 2.34 2.46 1scfB1 GLU 114 HG3 0.10 -0.07 0.03 -0.04 2.34 2.37 1scfB1 PHE 115 H 0.22 0.57 -0.13 -0.55 8.34 8.44 1scfB1 PHE 115 HA -0.38 0.05 0.38 -0.75 4.62 3.92 1scfB1 PHE 115 HB2 -0.07 0.15 -0.03 -0.04 3.15 3.17 1scfB1 PHE 115 HB3 -0.27 0.05 0.05 -0.04 3.06 2.84 1scfB1 PHE 115 HD2 -1.13 0.04 -0.19 -0.04 7.28 5.95 1scfB1 PHE 115 HE2 -0.35 -0.01 -0.13 -0.04 7.38 6.85 1scfB1 PHE 115 HZ -0.11 0.01 -0.06 -0.04 7.32 7.11 1scfB1 PHE 116 H 0.25 0.60 -0.15 -0.55 8.34 8.48 1scfB1 PHE 116 HA 0.05 0.02 0.64 -0.75 4.62 4.58 1scfB1 PHE 116 HB2 0.10 0.21 0.11 -0.04 3.15 3.54 1scfB1 PHE 116 HB3 0.09 -0.08 0.04 -0.04 3.06 3.08 1scfB1 PHE 116 HD2 0.02 0.14 0.05 -0.04 7.28 7.45 1scfB1 PHE 116 HE2 -0.12 0.01 -0.05 -0.04 7.38 7.18 1scfB1 PHE 116 HZ -0.02 0.00 -0.06 -0.04 7.32 7.21 1scfB1 ARG 117 H 0.07 0.36 -0.36 -0.55 8.46 7.98 1scfB1 ARG 117 HA 0.06 0.02 0.60 -0.75 4.34 4.27 1scfB1 ARG 117 HB2 0.05 0.12 0.14 -0.04 1.90 2.17 1scfB1 ARG 117 HB3 -0.02 0.17 0.13 -0.04 1.80 2.04 1scfB1 ARG 117 HG2 -0.01 0.01 -0.05 -0.04 1.67 1.58 1scfB1 ARG 117 HG3 -0.00 -0.05 0.02 -0.04 1.67 1.60 1scfB1 ARG 117 HD2 0.01 -0.01 -0.01 -0.04 3.22 3.17 1scfB1 ARG 117 HD3 0.03 -0.03 0.01 -0.04 3.22 3.20 1scfB1 ILE 118 H -0.18 0.41 -0.24 -0.55 8.25 7.70 1scfB1 ILE 118 HA -0.14 0.05 0.63 -0.75 4.18 3.97 1scfB1 ILE 118 HB -0.50 0.19 0.23 -0.04 1.89 1.77 1scfB1 ILE 118 HG12 -0.18 -0.03 -0.00 -0.04 1.49 1.24 1scfB1 ILE 118 HG13 -0.24 0.13 0.05 -0.04 1.21 1.11 1scfB1 ILE 118 HG23 -0.26 -0.01 -0.14 -0.04 0.93 0.48 1scfB1 ILE 118 HD13 -0.64 -0.02 -0.08 -0.04 0.88 0.09 1scfB1 PHE 119 H -0.26 0.67 0.07 -0.55 8.34 8.27 1scfB1 PHE 119 HA -0.17 0.02 0.36 -0.75 4.62 4.08 1scfB1 PHE 119 HB2 -0.54 0.05 0.08 -0.04 3.15 2.70 1scfB1 PHE 119 HB3 -0.06 0.02 0.16 -0.04 3.06 3.13 1scfB1 PHE 119 HD2 0.07 0.02 -0.08 -0.04 7.28 7.25 1scfB1 PHE 119 HE2 0.08 0.01 -0.06 -0.04 7.38 7.38 1scfB1 PHE 119 HZ 0.07 0.02 0.01 -0.04 7.32 7.37 1scfB1 ASN 120 H 0.11 0.45 -0.42 -0.55 8.53 8.13 1scfB1 ASN 120 HA -0.11 0.02 0.51 -0.75 4.76 4.42 1scfB1 ASN 120 HB2 0.07 0.10 0.14 -0.04 2.88 3.14 1scfB1 ASN 120 HB3 0.05 -0.06 0.00 -0.04 2.79 2.73 1scfB1 ASN 120 HD21 0.19 -0.14 -0.03 -0.04 7.03 7.01 1scfB1 ASN 120 HD22 0.14 -0.01 -0.00 -0.04 7.74 7.82 1scfB1 ARG 121 H -0.03 0.54 -0.11 -0.55 8.46 8.31 1scfB1 ARG 121 HA 0.03 -0.02 0.44 -0.75 4.34 4.03 1scfB1 ARG 121 HB2 -0.02 0.01 0.15 -0.04 1.90 2.01 1scfB1 ARG 121 HB3 -0.04 0.11 0.17 -0.04 1.80 2.00 1scfB1 ARG 121 HG2 -0.05 0.01 -0.01 -0.04 1.67 1.59 1scfB1 ARG 121 HG3 0.10 0.02 -0.17 -0.04 1.67 1.58 1scfB1 ARG 121 HD2 0.04 -0.05 0.06 -0.04 3.22 3.24 1scfB1 ARG 121 HD3 0.03 0.00 0.00 -0.04 3.22 3.21 1scfB1 SER 122 H -0.03 0.51 -0.30 -0.55 8.46 8.09 1scfB1 SER 122 HA 0.28 0.03 0.32 -0.75 4.49 4.36 1scfB1 SER 122 HB2 -0.10 0.08 0.11 -0.04 3.95 4.00 1scfB1 SER 122 HB3 0.10 0.03 -0.03 -0.04 3.93 3.99 1scfB1 ILE 123 H -0.22 0.53 0.00 -0.55 8.25 8.02 1scfB1 ILE 123 HA 0.03 0.04 0.51 -0.75 4.18 4.01 1scfB1 ILE 123 HB -0.22 0.10 0.20 -0.04 1.89 1.93 1scfB1 ILE 123 HG12 -1.00 0.25 0.13 -0.04 1.49 0.83 1scfB1 ILE 123 HG13 -0.73 -0.07 -0.00 -0.04 1.21 0.37 1scfB1 ILE 123 HG23 -0.06 -0.02 -0.07 -0.04 0.93 0.74 1scfB1 ILE 123 HD13 -0.21 -0.01 -0.01 -0.04 0.88 0.61 1scfB1 ASP 124 H 0.02 0.51 -0.30 -0.55 8.40 8.09 1scfB1 ASP 124 HA 0.07 -0.02 0.47 -0.75 4.63 4.39 1scfB1 ASP 124 HB2 0.04 0.18 0.03 -0.04 2.71 2.92 1scfB1 ASP 124 HB3 0.04 -0.10 0.06 -0.04 2.70 2.65 1scfB1 ALA 125 H 0.09 0.33 -0.34 -0.55 8.40 7.93 1scfB1 ALA 125 HA -0.04 -0.00 0.41 -0.75 4.34 3.95 1scfB1 ALA 125 HB3 -0.20 0.04 0.10 -0.04 1.41 1.31 1scfB1 PHE 126 H 0.30 0.30 -0.41 -0.55 8.34 7.97 1scfB1 PHE 126 HA 0.51 0.08 0.55 -0.75 4.62 4.99 1scfB1 PHE 126 HB2 0.02 0.16 0.12 -0.04 3.15 3.41 1scfB1 PHE 126 HB3 0.02 -0.06 -0.02 -0.04 3.06 2.97 1scfB1 PHE 126 HD2 -0.09 0.07 0.06 -0.04 7.28 7.28 1scfB1 PHE 126 HE2 -0.09 0.02 -0.05 -0.04 7.38 7.22 1scfB1 PHE 126 HZ -0.05 0.08 -0.08 -0.04 7.32 7.22 1scfB1 LYS 127 H 0.17 0.20 -0.13 -0.55 8.42 8.11 1scfB1 LYS 127 HA 0.11 0.00 0.32 -0.75 4.32 4.01 1scfB1 LYS 127 HB2 0.07 0.19 0.14 -0.04 1.87 2.22 1scfB1 LYS 127 HB3 0.05 -0.05 -0.05 -0.04 1.79 1.70 1scfB1 LYS 127 HG2 0.05 -0.04 0.05 -0.04 1.46 1.48 1scfB1 LYS 127 HG3 0.07 0.05 0.07 -0.04 1.46 1.61 1scfB1 LYS 127 HD2 0.04 0.03 0.02 -0.04 1.69 1.74 1scfB1 LYS 127 HD3 0.03 -0.05 0.01 -0.04 1.68 1.63 1scfB1 LYS 127 HE2 0.03 -0.04 -0.00 -0.04 2.99 2.93 1scfB1 LYS 127 HE3 0.04 0.06 -0.03 -0.04 2.99 3.02 1scfB1 ASP 128 H 0.04 0.33 -0.37 -0.55 8.40 7.86 1scfB1 ASP 128 HA 0.02 0.08 0.70 -0.75 4.63 4.68 1scfB1 PHE 129 H 0.17 0.30 -0.41 -0.55 8.34 7.84 1scfB1 PHE 129 HA -0.05 0.20 0.78 -0.75 4.62 4.79 1scfB1 PHE 129 HB2 -0.01 0.42 0.12 -0.04 3.15 3.64 1scfB1 PHE 129 HB3 -0.02 -0.10 0.09 -0.04 3.06 2.99 1scfB1 PHE 129 HD2 -0.12 0.00 0.12 -0.04 7.28 7.25 1scfB1 PHE 129 HE2 -0.43 -0.04 -0.11 -0.04 7.38 6.76 1scfB1 PHE 129 HZ -0.32 -0.03 -0.16 -0.04 7.32 6.78 1scfB1 ASP 137 HA 0.06 -0.01 0.20 -0.75 4.63 4.12 1scfB1 CYS 138 H 0.03 0.17 0.03 -0.55 8.50 8.18 1scfB1 CYS 138 HA -0.01 0.02 0.22 -0.75 4.58 4.05 1scfB1 CYS 138 HB2 -0.01 0.15 0.18 -0.04 2.97 3.25 1scfB1 CYS 138 HB3 -0.01 0.02 0.12 -0.04 2.97 3.06