============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. TYR 11 0.840 2.145 0.079 9.467 -99.200 -91.000 HIS 14 0.900 7.330 11.365 9.621 -99.200 -91.000 PHE 23 1.000 9.093 9.531 3.952 -99.200 -91.000 TYR 27 0.840 4.381 -5.005 6.092 -99.200 -91.000 PHE 31 1.000 1.172 -9.780 -1.099 -99.200 -91.000 HIS 32 0.900 2.055 -18.761 -2.638 -99.200 -91.000 HIS 52 0.900 10.514 -1.357 -5.014 -99.200 -91.000 PHE 57 1.000 11.041 -15.954 0.084 -99.200 -91.000 TRP 61 1.040 5.569 -22.457 3.547 -99.200 -91.000 TRP6 61 1.020 5.241 -23.108 1.261 -99.200 -91.000 PHE 63 1.000 6.389 -14.120 -2.153 -99.200 -91.000 TYR 64 0.840 7.279 -9.453 4.646 -99.200 -91.000 TYR 67 0.840 3.468 -2.988 -1.950 -99.200 -91.000 TYR 68 0.840 9.310 2.472 1.763 -99.200 -91.000 PHE 71 1.000 0.677 11.527 4.208 -99.200 -91.000 TYR 79 0.840 -1.212 11.629 -1.046 -99.200 -91.000 HIS 85 0.900 -2.312 -12.033 -4.113 -99.200 -91.000 TRP 96 1.040 -3.263 7.193 5.669 -99.200 -91.000 TRP6 96 1.020 -2.998 9.538 5.280 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jnjA14 MET 0 HA 0.01 -0.07 0.15 -0.75 4.52 3.85 1jnjA14 MET 0 HB2 0.09 -0.05 0.05 -0.04 2.15 2.20 1jnjA14 MET 0 HB3 0.06 -0.03 0.04 -0.04 2.03 2.06 1jnjA14 MET 0 HG2 0.06 -0.02 -0.03 -0.04 2.63 2.59 1jnjA14 MET 0 HG3 0.13 0.11 -0.27 -0.04 2.56 2.49 1jnjA14 MET 0 HE3 0.00 -0.01 -0.02 -0.04 2.10 2.03 1jnjA14 ILE 1 H -0.05 0.04 0.06 -0.55 8.25 7.75 1jnjA14 ILE 1 HA -0.04 0.02 0.35 -0.75 4.18 3.76 1jnjA14 ILE 1 HB -0.12 -0.02 0.11 -0.04 1.89 1.82 1jnjA14 ILE 1 HG12 -0.07 0.00 0.00 -0.04 1.49 1.39 1jnjA14 ILE 1 HG13 -0.13 -0.02 -0.01 -0.04 1.21 1.01 1jnjA14 ILE 1 HG23 -0.26 -0.01 0.07 -0.04 0.93 0.69 1jnjA14 ILE 1 HD13 -0.08 0.01 -0.26 -0.04 0.88 0.51 1jnjA14 GLN 2 H 0.01 0.11 0.17 -0.55 8.47 8.20 1jnjA14 GLN 2 HA 0.13 0.22 0.66 -0.75 4.36 4.61 1jnjA14 GLN 2 HB2 0.04 -0.07 0.22 -0.04 2.15 2.31 1jnjA14 GLN 2 HB3 0.09 -0.00 0.07 -0.04 2.02 2.14 1jnjA14 GLN 2 HG2 0.06 0.02 -0.00 -0.04 2.40 2.44 1jnjA14 GLN 2 HG3 0.03 0.15 0.10 -0.04 2.39 2.64 1jnjA14 GLN 2 HE21 0.02 0.05 0.02 -0.04 6.97 7.02 1jnjA14 GLN 2 HE22 0.01 -0.03 0.02 -0.04 7.69 7.65 1jnjA14 ARG 3 H 0.10 0.36 0.18 -0.55 8.46 8.54 1jnjA14 ARG 3 HA 0.04 0.02 0.58 -0.75 4.34 4.23 1jnjA14 ARG 3 HB2 0.09 -0.11 0.18 -0.04 1.90 2.02 1jnjA14 ARG 3 HB3 0.05 0.05 -0.05 -0.04 1.80 1.81 1jnjA14 ARG 3 HG2 -0.00 -0.06 -0.02 -0.04 1.67 1.54 1jnjA14 ARG 3 HG3 -0.05 0.02 -0.02 -0.04 1.67 1.57 1jnjA14 ARG 3 HD2 0.10 0.02 0.02 -0.04 3.22 3.32 1jnjA14 ARG 3 HD3 0.08 -0.01 0.10 -0.04 3.22 3.35 1jnjA14 THR 4 H 0.05 0.11 0.14 -0.55 8.28 8.03 1jnjA14 THR 4 HA 0.10 0.14 0.48 -0.75 4.39 4.36 1jnjA14 THR 4 HB 0.04 -0.05 0.06 -0.04 4.32 4.33 1jnjA14 THR 4 HG23 0.04 0.02 -0.08 -0.04 1.22 1.16 1jnjA14 PRO 5 HA 0.27 0.05 0.44 -0.51 4.44 4.70 1jnjA14 PRO 5 HB2 -0.00 0.02 -0.03 -0.04 2.28 2.23 1jnjA14 PRO 5 HB3 -0.08 -0.01 0.03 -0.04 2.02 1.93 1jnjA14 PRO 5 HG2 0.02 0.06 0.15 -0.04 2.03 2.22 1jnjA14 PRO 5 HG3 -0.00 -0.05 0.08 -0.04 2.03 2.01 1jnjA14 PRO 5 HD2 0.08 0.12 0.19 -0.04 3.68 4.02 1jnjA14 PRO 5 HD3 0.05 0.13 0.16 -0.04 3.65 3.96 1jnjA14 LYS 6 H 0.07 0.62 0.46 -0.55 8.42 9.02 1jnjA14 LYS 6 HA -0.00 0.07 0.73 -0.75 4.32 4.36 1jnjA14 LYS 6 HB2 0.00 0.05 0.16 -0.04 1.87 2.03 1jnjA14 LYS 6 HB3 -0.05 -0.07 0.16 -0.04 1.79 1.78 1jnjA14 LYS 6 HG2 -0.03 0.05 -0.14 -0.04 1.46 1.30 1jnjA14 LYS 6 HG3 -0.01 0.01 0.03 -0.04 1.46 1.45 1jnjA14 LYS 6 HD2 -0.05 -0.05 -0.10 -0.04 1.69 1.45 1jnjA14 LYS 6 HD3 -0.00 0.01 -0.06 -0.04 1.68 1.58 1jnjA14 LYS 6 HE2 0.01 -0.02 -0.04 -0.04 2.99 2.90 1jnjA14 LYS 6 HE3 0.01 0.02 -0.01 -0.04 2.99 2.97 1jnjA14 ILE 7 H -0.03 0.23 0.18 -0.55 8.25 8.09 1jnjA14 ILE 7 HA -0.08 0.13 0.73 -0.75 4.18 4.20 1jnjA14 ILE 7 HB -0.03 0.00 0.18 -0.04 1.89 2.00 1jnjA14 ILE 7 HG12 -0.06 -0.01 -0.05 -0.04 1.49 1.33 1jnjA14 ILE 7 HG13 -0.02 0.01 -0.29 -0.04 1.21 0.87 1jnjA14 ILE 7 HG23 -0.06 -0.02 -0.09 -0.04 0.93 0.73 1jnjA14 ILE 7 HD13 -0.02 0.00 0.06 -0.04 0.88 0.87 1jnjA14 GLN 8 H -0.18 0.70 0.17 -0.55 8.47 8.62 1jnjA14 GLN 8 HA -0.13 0.14 0.72 -0.75 4.36 4.34 1jnjA14 GLN 8 HB2 -0.09 -0.01 0.06 -0.04 2.15 2.07 1jnjA14 GLN 8 HB3 -0.03 0.06 -0.11 -0.04 2.02 1.89 1jnjA14 GLN 8 HG2 -0.08 -0.04 0.06 -0.04 2.40 2.30 1jnjA14 GLN 8 HG3 0.16 -0.02 -0.07 -0.04 2.39 2.42 1jnjA14 GLN 8 HE21 -1.32 -0.14 -0.48 -0.04 6.97 4.99 1jnjA14 GLN 8 HE22 -0.57 0.05 -0.16 -0.04 7.69 6.96 1jnjA14 VAL 9 H -0.13 0.17 -0.01 -0.55 8.24 7.72 1jnjA14 VAL 9 HA -0.24 0.05 0.74 -0.75 4.13 3.92 1jnjA14 VAL 9 HB 0.07 0.01 0.04 -0.04 2.12 2.20 1jnjA14 VAL 9 HG13 -0.00 -0.02 -0.24 -0.04 0.97 0.66 1jnjA14 VAL 9 HG23 -0.04 0.01 -0.03 -0.04 0.95 0.86 1jnjA14 TYR 10 H -0.14 0.66 0.40 -0.55 8.29 8.65 1jnjA14 TYR 10 HA 0.11 0.12 0.82 -0.75 4.56 4.86 1jnjA14 TYR 10 HB2 0.04 -0.06 0.04 -0.04 3.06 3.03 1jnjA14 TYR 10 HB3 0.05 0.01 -0.07 -0.04 2.98 2.93 1jnjA14 TYR 10 HD2 0.09 -0.04 -0.04 -0.04 7.15 7.12 1jnjA14 TYR 10 HE2 0.13 -0.05 -0.04 -0.04 6.85 6.85 1jnjA14 SER 11 H 0.28 0.18 0.09 -0.55 8.46 8.46 1jnjA14 SER 11 HA -0.08 0.16 0.93 -0.75 4.49 4.74 1jnjA14 SER 11 HB2 0.36 0.25 0.04 -0.04 3.95 4.56 1jnjA14 SER 11 HB3 0.58 -0.02 0.12 -0.04 3.93 4.57 1jnjA14 ARG 12 H 0.03 0.43 0.15 -0.55 8.46 8.52 1jnjA14 ARG 12 HA -0.08 0.04 0.36 -0.75 4.34 3.90 1jnjA14 ARG 12 HB2 -0.06 -0.04 0.06 -0.04 1.90 1.82 1jnjA14 ARG 12 HB3 -0.19 0.02 0.17 -0.04 1.80 1.76 1jnjA14 ARG 12 HG2 -0.70 0.03 -0.14 -0.04 1.67 0.83 1jnjA14 ARG 12 HG3 -0.24 -0.01 0.02 -0.04 1.67 1.40 1jnjA14 ARG 12 HD2 -0.30 -0.02 -0.05 -0.04 3.22 2.81 1jnjA14 ARG 12 HD3 -0.53 -0.01 -0.05 -0.04 3.22 2.59 1jnjA14 HIS 13 H 0.04 0.12 0.00 -0.55 8.41 8.03 1jnjA14 HIS 13 HA 0.08 0.28 0.75 -0.75 4.63 4.99 1jnjA14 HIS 13 HB2 0.07 -0.18 0.10 -0.04 3.26 3.21 1jnjA14 HIS 13 HB3 0.05 0.12 0.05 -0.04 3.20 3.37 1jnjA14 HIS 13 HD2 0.23 -0.10 -0.10 -0.04 6.97 6.96 1jnjA14 HIS 13 HE1 -0.07 0.01 -0.07 -0.04 7.75 7.58 1jnjA14 PRO 14 HA 0.28 -0.04 0.18 -0.51 4.44 4.35 1jnjA14 PRO 14 HB2 0.14 0.09 0.21 -0.04 2.28 2.67 1jnjA14 PRO 14 HB3 0.14 0.01 0.07 -0.04 2.02 2.21 1jnjA14 PRO 14 HG2 0.11 0.12 0.03 -0.04 2.03 2.25 1jnjA14 PRO 14 HG3 0.10 0.04 0.08 -0.04 2.03 2.20 1jnjA14 PRO 14 HD2 0.16 0.11 0.09 -0.04 3.68 3.99 1jnjA14 PRO 14 HD3 0.16 0.17 0.17 -0.04 3.65 4.11 1jnjA14 ALA 15 H 0.36 0.33 -0.32 -0.55 8.40 8.23 1jnjA14 ALA 15 HA 0.26 -0.06 0.31 -0.75 4.34 4.10 1jnjA14 ALA 15 HB3 0.45 0.03 -0.01 -0.04 1.41 1.84 1jnjA14 GLU 16 H 0.00 0.13 -0.04 -0.55 8.60 8.14 1jnjA14 GLU 16 HA 0.04 0.05 0.54 -0.75 4.29 4.16 1jnjA14 GLU 16 HB2 0.01 0.11 -0.26 -0.04 2.09 1.92 1jnjA14 GLU 16 HB3 -0.05 0.16 -0.01 -0.04 1.99 2.05 1jnjA14 GLU 16 HG2 -0.02 0.01 -0.13 -0.04 2.34 2.16 1jnjA14 GLU 16 HG3 0.00 -0.00 0.05 -0.04 2.34 2.35 1jnjA14 ASN 17 H 0.03 0.15 0.11 -0.55 8.53 8.27 1jnjA14 ASN 17 HA 0.02 0.04 0.19 -0.75 4.76 4.25 1jnjA14 ASN 17 HB2 0.04 -0.11 0.14 -0.04 2.88 2.90 1jnjA14 ASN 17 HB3 0.05 0.09 0.21 -0.04 2.79 3.10 1jnjA14 ASN 17 HD21 0.03 0.01 0.13 -0.04 7.03 7.16 1jnjA14 ASN 17 HD22 0.02 0.03 0.05 -0.04 7.74 7.80 1jnjA14 GLY 18 H -0.00 0.06 -0.11 -0.55 8.43 7.83 1jnjA14 GLY 18 HA2 -0.01 -0.02 0.34 -0.51 4.01 3.81 1jnjA14 GLY 18 HA3 -0.01 0.12 0.44 -0.51 4.01 4.05 1jnjA14 LYS 19 H -0.04 0.51 -0.59 -0.55 8.42 7.75 1jnjA14 LYS 19 HA -0.05 0.02 0.51 -0.75 4.32 4.05 1jnjA14 LYS 19 HB2 -0.03 -0.03 0.04 -0.04 1.87 1.81 1jnjA14 LYS 19 HB3 -0.05 0.02 0.06 -0.04 1.79 1.78 1jnjA14 LYS 19 HG2 -0.05 -0.03 -0.01 -0.04 1.46 1.33 1jnjA14 LYS 19 HG3 -0.05 -0.03 -0.03 -0.04 1.46 1.31 1jnjA14 LYS 19 HD2 -0.08 -0.05 -0.21 -0.04 1.69 1.30 1jnjA14 LYS 19 HD3 -0.08 0.18 -0.37 -0.04 1.68 1.38 1jnjA14 LYS 19 HE2 -0.07 -0.04 -0.05 -0.04 2.99 2.79 1jnjA14 LYS 19 HE3 -0.08 -0.05 -0.06 -0.04 2.99 2.76 1jnjA14 SER 20 H -0.08 0.24 0.23 -0.55 8.46 8.30 1jnjA14 SER 20 HA -0.23 -0.06 0.16 -0.75 4.49 3.60 1jnjA14 SER 20 HB2 -0.19 0.09 -0.06 -0.04 3.95 3.75 1jnjA14 SER 20 HB3 -0.11 -0.02 0.09 -0.04 3.93 3.85 1jnjA14 ASN 21 H -0.54 0.49 0.14 -0.55 8.53 8.08 1jnjA14 ASN 21 HA 0.04 0.16 0.69 -0.75 4.76 4.89 1jnjA14 ASN 21 HB2 -1.77 0.12 0.14 -0.04 2.88 1.32 1jnjA14 ASN 21 HB3 -0.15 -0.15 0.19 -0.04 2.79 2.63 1jnjA14 ASN 21 HD21 0.05 -0.05 -0.12 -0.04 7.03 6.87 1jnjA14 ASN 21 HD22 -0.03 0.07 -0.31 -0.04 7.74 7.43 1jnjA14 PHE 22 H 0.25 0.15 0.18 -0.55 8.34 8.36 1jnjA14 PHE 22 HA 0.07 0.19 0.94 -0.75 4.62 5.07 1jnjA14 PHE 22 HB2 -0.12 -0.06 0.04 -0.04 3.15 2.97 1jnjA14 PHE 22 HB3 -0.06 -0.02 -0.00 -0.04 3.06 2.93 1jnjA14 PHE 22 HD2 0.06 -0.02 -0.19 -0.04 7.28 7.08 1jnjA14 PHE 22 HE2 -0.05 -0.01 -0.10 -0.04 7.38 7.18 1jnjA14 PHE 22 HZ -0.03 -0.02 -0.06 -0.04 7.32 7.17 1jnjA14 LEU 23 H 0.09 0.30 0.20 -0.55 8.37 8.42 1jnjA14 LEU 23 HA -0.41 0.17 0.96 -0.75 4.35 4.32 1jnjA14 LEU 23 HB2 -1.16 -0.02 0.02 -0.04 1.64 0.44 1jnjA14 LEU 23 HB3 -0.22 -0.07 0.13 -0.04 1.64 1.44 1jnjA14 LEU 23 HG -0.33 0.02 -0.20 -0.04 1.64 1.09 1jnjA14 LEU 23 HD13 -1.53 0.04 -0.05 -0.04 0.93 -0.65 1jnjA14 LEU 23 HD23 -0.44 0.01 -0.14 -0.04 0.89 0.28 1jnjA14 ASN 24 H -0.09 0.64 0.29 -0.55 8.53 8.83 1jnjA14 ASN 24 HA 0.21 0.13 0.76 -0.75 4.76 5.11 1jnjA14 ASN 24 HB2 0.26 0.00 0.19 -0.04 2.88 3.28 1jnjA14 ASN 24 HB3 0.33 0.01 0.01 -0.04 2.79 3.10 1jnjA14 ASN 24 HD21 0.26 0.00 -0.08 -0.04 7.03 7.17 1jnjA14 ASN 24 HD22 0.05 0.03 -0.10 -0.04 7.74 7.68 1jnjA14 CYS 25 H 0.05 0.48 0.11 -0.55 8.50 8.60 1jnjA14 CYS 25 HA -0.06 0.01 0.68 -0.75 4.58 4.46 1jnjA14 CYS 25 HB2 -0.10 0.14 0.23 -0.04 2.97 3.20 1jnjA14 CYS 25 HB3 -0.12 0.05 0.01 -0.04 2.97 2.87 1jnjA14 TYR 26 H -0.01 0.35 0.13 -0.55 8.29 8.21 1jnjA14 TYR 26 HA 0.18 0.05 0.87 -0.75 4.56 4.91 1jnjA14 TYR 26 HB2 0.18 -0.05 0.05 -0.04 3.06 3.20 1jnjA14 TYR 26 HB3 -0.12 0.20 0.17 -0.04 2.98 3.19 1jnjA14 TYR 26 HD2 0.19 0.04 -0.01 -0.04 7.15 7.33 1jnjA14 TYR 26 HE2 -0.10 -0.02 -0.13 -0.04 6.85 6.55 1jnjA14 VAL 27 H 0.33 0.45 0.32 -0.55 8.24 8.80 1jnjA14 VAL 27 HA -0.11 0.26 0.89 -0.75 4.13 4.42 1jnjA14 VAL 27 HB 0.38 -0.01 0.01 -0.04 2.12 2.46 1jnjA14 VAL 27 HG13 0.03 -0.01 -0.11 -0.04 0.97 0.84 1jnjA14 VAL 27 HG23 -0.06 0.03 -0.27 -0.04 0.95 0.62 1jnjA14 SER 28 H -0.01 0.66 0.32 -0.55 8.46 8.88 1jnjA14 SER 28 HA 0.02 0.16 0.70 -0.75 4.49 4.62 1jnjA14 SER 28 HB2 -0.19 -0.08 0.02 -0.04 3.95 3.65 1jnjA14 SER 28 HB3 -0.63 0.06 -0.25 -0.04 3.93 3.08 1jnjA14 GLY 29 H -0.03 0.10 0.03 -0.55 8.43 7.99 1jnjA14 GLY 29 HA2 0.04 -0.07 0.43 -0.51 4.01 3.90 1jnjA14 GLY 29 HA3 0.01 0.16 0.60 -0.51 4.01 4.27 1jnjA14 PHE 30 H -0.21 0.03 -0.72 -0.55 8.34 6.89 1jnjA14 PHE 30 HA -0.07 0.07 -0.21 -0.75 4.62 3.65 1jnjA14 PHE 30 HB2 -1.07 0.05 -0.15 -0.04 3.15 1.94 1jnjA14 PHE 30 HB3 -0.25 -0.09 -0.27 -0.04 3.06 2.41 1jnjA14 PHE 30 HD2 -0.16 0.08 -0.27 -0.04 7.28 6.88 1jnjA14 PHE 30 HE2 0.18 0.03 -0.32 -0.04 7.38 7.23 1jnjA14 PHE 30 HZ 0.17 -0.09 -0.14 -0.04 7.32 7.22 1jnjA14 HIS 31 H 0.16 0.36 0.22 -0.55 8.41 8.60 1jnjA14 HIS 31 HA -0.20 0.09 0.60 -0.75 4.63 4.36 1jnjA14 HIS 31 HB2 -0.11 0.04 -0.13 -0.04 3.26 3.03 1jnjA14 HIS 31 HB3 0.03 -0.01 0.09 -0.04 3.20 3.25 1jnjA14 HIS 31 HD2 -0.00 0.02 -0.06 -0.04 6.97 6.88 1jnjA14 HIS 31 HE1 0.03 -0.03 -0.05 -0.04 7.75 7.66 1jnjA14 PRO 32 HA -0.86 0.12 0.25 -0.51 4.44 3.44 1jnjA14 PRO 32 HB2 -0.24 -0.14 0.16 -0.04 2.28 2.02 1jnjA14 PRO 32 HB3 -0.32 0.12 0.08 -0.04 2.02 1.86 1jnjA14 PRO 32 HG2 -0.05 -0.10 -0.04 -0.04 2.03 1.81 1jnjA14 PRO 32 HG3 -0.06 0.10 0.05 -0.04 2.03 2.08 1jnjA14 PRO 32 HD2 0.09 0.02 0.14 -0.04 3.68 3.89 1jnjA14 PRO 32 HD3 0.15 0.22 0.26 -0.04 3.65 4.23 1jnjA14 SER 33 H -0.29 0.14 0.09 -0.55 8.46 7.86 1jnjA14 SER 33 HA 0.24 0.18 0.18 -0.75 4.49 4.33 1jnjA14 SER 33 HB2 0.28 0.01 0.04 -0.04 3.95 4.25 1jnjA14 SER 33 HB3 -0.13 0.01 0.06 -0.04 3.93 3.83 1jnjA14 ASP 34 H 0.04 0.04 -0.23 -0.55 8.40 7.71 1jnjA14 ASP 34 HA 0.07 0.11 0.33 -0.75 4.63 4.38 1jnjA14 ASP 34 HB2 -0.01 -0.00 0.05 -0.04 2.71 2.71 1jnjA14 ASP 34 HB3 -0.04 -0.03 0.14 -0.04 2.70 2.73 1jnjA14 ILE 35 H 0.12 0.37 0.32 -0.55 8.25 8.52 1jnjA14 ILE 35 HA 0.02 0.21 0.86 -0.75 4.18 4.51 1jnjA14 ILE 35 HB -0.04 -0.00 -0.25 -0.04 1.89 1.56 1jnjA14 ILE 35 HG12 -0.13 0.03 -0.38 -0.04 1.49 0.97 1jnjA14 ILE 35 HG13 -0.12 -0.07 -0.43 -0.04 1.21 0.55 1jnjA14 ILE 35 HG23 -0.00 0.05 -0.15 -0.04 0.93 0.79 1jnjA14 ILE 35 HD13 -0.89 0.00 -0.15 -0.04 0.88 -0.20 1jnjA14 GLU 36 H -0.03 0.42 0.01 -0.55 8.60 8.46 1jnjA14 GLU 36 HA 0.03 0.13 0.76 -0.75 4.29 4.46 1jnjA14 GLU 36 HB2 -0.03 -0.08 0.04 -0.04 2.09 1.98 1jnjA14 GLU 36 HB3 -0.01 -0.02 -0.03 -0.04 1.99 1.89 1jnjA14 GLU 36 HG2 0.01 0.04 -0.28 -0.04 2.34 2.07 1jnjA14 GLU 36 HG3 -0.01 0.20 -0.08 -0.04 2.34 2.40 1jnjA14 VAL 37 H -0.02 0.20 -0.07 -0.55 8.24 7.80 1jnjA14 VAL 37 HA -0.17 0.32 0.55 -0.75 4.13 4.07 1jnjA14 VAL 37 HB -0.96 -0.05 0.06 -0.04 2.12 1.13 1jnjA14 VAL 37 HG13 -0.50 0.05 -0.00 -0.04 0.97 0.48 1jnjA14 VAL 37 HG23 -0.46 0.02 -0.29 -0.04 0.95 0.18 1jnjA14 ASP 38 H -0.05 0.11 -0.08 -0.55 8.40 7.83 1jnjA14 ASP 38 HA -0.01 0.12 0.69 -0.75 4.63 4.69 1jnjA14 ASP 38 HB2 -0.02 -0.02 0.03 -0.04 2.71 2.65 1jnjA14 ASP 38 HB3 -0.01 0.09 0.01 -0.04 2.70 2.76 1jnjA14 LEU 39 H 0.00 0.19 0.20 -0.55 8.37 8.21 1jnjA14 LEU 39 HA -0.00 0.23 0.82 -0.75 4.35 4.65 1jnjA14 LEU 39 HB2 0.04 -0.04 0.12 -0.04 1.64 1.73 1jnjA14 LEU 39 HB3 0.08 -0.05 0.02 -0.04 1.64 1.65 1jnjA14 LEU 39 HG -0.02 0.05 -0.05 -0.04 1.64 1.58 1jnjA14 LEU 39 HD13 0.03 0.03 -0.07 -0.04 0.93 0.88 1jnjA14 LEU 39 HD23 0.06 0.01 -0.06 -0.04 0.89 0.85 1jnjA14 LEU 40 H -0.00 0.71 0.21 -0.55 8.37 8.74 1jnjA14 LEU 40 HA -0.06 0.22 0.80 -0.75 4.35 4.55 1jnjA14 LEU 40 HB2 -0.02 0.01 -0.34 -0.04 1.64 1.25 1jnjA14 LEU 40 HB3 -0.02 -0.01 -0.06 -0.04 1.64 1.50 1jnjA14 LEU 40 HG -0.02 -0.04 -0.16 -0.04 1.64 1.38 1jnjA14 LEU 40 HD13 -0.03 0.04 -0.32 -0.04 0.93 0.58 1jnjA14 LEU 40 HD23 -0.03 0.02 -0.18 -0.04 0.89 0.66 1jnjA14 LYS 41 H -0.14 0.23 -0.00 -0.55 8.42 7.95 1jnjA14 LYS 41 HA -0.16 0.21 0.47 -0.75 4.32 4.09 1jnjA14 LYS 41 HB2 -0.22 -0.13 0.13 -0.04 1.87 1.61 1jnjA14 LYS 41 HB3 -0.32 0.01 -0.08 -0.04 1.79 1.36 1jnjA14 LYS 41 HG2 -1.65 0.01 -0.12 -0.04 1.46 -0.33 1jnjA14 LYS 41 HG3 -0.74 -0.02 -0.24 -0.04 1.46 0.42 1jnjA14 LYS 41 HD2 -0.26 -0.00 -0.06 -0.04 1.69 1.33 1jnjA14 LYS 41 HD3 -0.33 0.01 -0.14 -0.04 1.68 1.18 1jnjA14 LYS 41 HE2 -0.14 -0.06 -0.14 -0.04 2.99 2.61 1jnjA14 LYS 41 HE3 -0.11 -0.02 -0.40 -0.04 2.99 2.43 1jnjA14 ASN 42 H -0.08 0.01 0.10 -0.55 8.53 8.02 1jnjA14 ASN 42 HA -0.01 0.18 0.55 -0.75 4.76 4.73 1jnjA14 ASN 42 HB2 -0.00 0.08 0.11 -0.04 2.88 3.02 1jnjA14 ASN 42 HB3 -0.00 0.00 0.18 -0.04 2.79 2.92 1jnjA14 ASN 42 HD21 -0.04 -0.01 0.09 -0.04 7.03 7.04 1jnjA14 ASN 42 HD22 -0.03 0.01 0.04 -0.04 7.74 7.72 1jnjA14 GLY 43 H -0.05 -0.20 -0.24 -0.55 8.43 7.39 1jnjA14 GLY 43 HA2 -0.02 0.15 0.35 -0.51 4.01 3.99 1jnjA14 GLY 43 HA3 -0.02 0.04 0.22 -0.51 4.01 3.74 1jnjA14 GLU 44 H -0.05 -0.12 0.09 -0.55 8.60 7.97 1jnjA14 GLU 44 HA -0.03 0.15 0.41 -0.75 4.29 4.07 1jnjA14 GLU 44 HB2 -0.06 -0.11 0.05 -0.04 2.09 1.93 1jnjA14 GLU 44 HB3 -0.03 0.07 0.09 -0.04 1.99 2.07 1jnjA14 GLU 44 HG2 -0.02 0.08 0.02 -0.04 2.34 2.38 1jnjA14 GLU 44 HG3 -0.02 -0.05 0.02 -0.04 2.34 2.24 1jnjA14 ARG 45 H -0.03 0.17 0.16 -0.55 8.46 8.21 1jnjA14 ARG 45 HA -0.03 0.28 0.89 -0.75 4.34 4.73 1jnjA14 ARG 45 HB2 -0.02 0.06 -0.08 -0.04 1.90 1.82 1jnjA14 ARG 45 HB3 -0.01 -0.05 0.07 -0.04 1.80 1.76 1jnjA14 ARG 45 HG2 -0.00 -0.03 -0.40 -0.04 1.67 1.20 1jnjA14 ARG 45 HG3 -0.01 0.08 -0.03 -0.04 1.67 1.67 1jnjA14 ARG 45 HD2 -0.01 0.01 -0.07 -0.04 3.22 3.11 1jnjA14 ARG 45 HD3 -0.00 -0.03 -0.06 -0.04 3.22 3.08 1jnjA14 ILE 46 H -0.02 0.71 0.24 -0.55 8.25 8.63 1jnjA14 ILE 46 HA 0.00 0.01 0.68 -0.75 4.18 4.11 1jnjA14 ILE 46 HB 0.02 0.09 0.12 -0.04 1.89 2.07 1jnjA14 ILE 46 HG12 0.06 0.00 -0.03 -0.04 1.49 1.48 1jnjA14 ILE 46 HG13 -0.04 -0.03 -0.16 -0.04 1.21 0.94 1jnjA14 ILE 46 HG23 0.06 -0.04 -0.27 -0.04 0.93 0.64 1jnjA14 ILE 46 HD13 0.01 -0.01 -0.18 -0.04 0.88 0.66 1jnjA14 GLU 47 H 0.01 0.13 0.18 -0.55 8.60 8.38 1jnjA14 GLU 47 HA 0.02 0.20 0.79 -0.75 4.29 4.54 1jnjA14 GLU 47 HB2 0.02 -0.01 0.09 -0.04 2.09 2.15 1jnjA14 GLU 47 HB3 0.02 0.04 0.11 -0.04 1.99 2.11 1jnjA14 GLU 47 HG2 0.01 0.04 -0.18 -0.04 2.34 2.17 1jnjA14 GLU 47 HG3 0.01 0.04 -0.02 -0.04 2.34 2.33 1jnjA14 LYS 48 H 0.03 0.00 0.02 -0.55 8.42 7.91 1jnjA14 LYS 48 HA 0.03 0.19 0.57 -0.75 4.32 4.35 1jnjA14 LYS 48 HB2 0.02 0.00 0.12 -0.04 1.87 1.97 1jnjA14 LYS 48 HB3 0.02 -0.05 0.22 -0.04 1.79 1.94 1jnjA14 LYS 48 HG2 0.03 -0.01 0.04 -0.04 1.46 1.48 1jnjA14 LYS 48 HG3 0.02 0.05 0.02 -0.04 1.46 1.51 1jnjA14 LYS 48 HD2 0.01 0.00 0.05 -0.04 1.69 1.71 1jnjA14 LYS 48 HD3 -0.01 -0.04 0.07 -0.04 1.68 1.67 1jnjA14 LYS 48 HE2 0.02 0.02 0.01 -0.04 2.99 2.99 1jnjA14 LYS 48 HE3 0.00 0.01 0.02 -0.04 2.99 2.99 1jnjA14 VAL 49 H 0.05 0.61 -0.24 -0.55 8.24 8.11 1jnjA14 VAL 49 HA 0.09 0.17 0.77 -0.75 4.13 4.40 1jnjA14 VAL 49 HB 0.09 0.01 0.13 -0.04 2.12 2.31 1jnjA14 VAL 49 HG13 0.11 0.03 -0.13 -0.04 0.97 0.94 1jnjA14 VAL 49 HG23 0.05 -0.02 -0.12 -0.04 0.95 0.82 1jnjA14 GLU 50 H 0.15 0.64 0.28 -0.55 8.60 9.12 1jnjA14 GLU 50 HA -0.09 0.09 0.77 -0.75 4.29 4.31 1jnjA14 GLU 50 HB2 0.14 -0.03 0.06 -0.04 2.09 2.21 1jnjA14 GLU 50 HB3 0.46 0.00 0.04 -0.04 1.99 2.45 1jnjA14 GLU 50 HG2 0.16 0.06 0.09 -0.04 2.34 2.61 1jnjA14 GLU 50 HG3 0.01 -0.01 0.09 -0.04 2.34 2.39 1jnjA14 HIS 51 H -0.36 0.19 0.24 -0.55 8.41 7.94 1jnjA14 HIS 51 HA -0.48 0.25 1.06 -0.75 4.63 4.70 1jnjA14 HIS 51 HB2 -0.16 -0.11 0.19 -0.04 3.26 3.13 1jnjA14 HIS 51 HB3 -0.06 0.10 -0.09 -0.04 3.20 3.10 1jnjA14 HIS 51 HD2 -0.00 0.01 -0.24 -0.04 6.97 6.70 1jnjA14 HIS 51 HE1 0.03 0.03 0.03 -0.04 7.75 7.79 1jnjA14 SER 52 H -0.10 0.57 0.36 -0.55 8.46 8.74 1jnjA14 SER 52 HA 0.18 0.14 0.77 -0.75 4.49 4.82 1jnjA14 SER 52 HB2 0.09 0.04 0.19 -0.04 3.95 4.22 1jnjA14 SER 52 HB3 0.16 -0.02 0.13 -0.04 3.93 4.16 1jnjA14 ASP 53 H 0.05 -0.05 -0.12 -0.55 8.40 7.74 1jnjA14 ASP 53 HA -0.31 0.00 0.30 -0.75 4.63 3.87 1jnjA14 ASP 53 HB2 0.09 -0.01 -0.14 -0.04 2.71 2.61 1jnjA14 ASP 53 HB3 -0.00 0.21 0.14 -0.04 2.70 3.01 1jnjA14 LEU 54 H -0.14 0.09 0.14 -0.55 8.37 7.91 1jnjA14 LEU 54 HA -0.17 0.23 0.56 -0.75 4.35 4.21 1jnjA14 LEU 54 HB2 -0.09 -0.02 0.13 -0.04 1.64 1.62 1jnjA14 LEU 54 HB3 -0.11 -0.02 0.15 -0.04 1.64 1.62 1jnjA14 LEU 54 HG -0.16 -0.03 -0.02 -0.04 1.64 1.39 1jnjA14 LEU 54 HD13 -0.96 0.01 -0.19 -0.04 0.93 -0.25 1jnjA14 LEU 54 HD23 0.01 0.02 -0.14 -0.04 0.89 0.74 1jnjA14 SER 55 H -0.33 0.63 0.33 -0.55 8.46 8.55 1jnjA14 SER 55 HA -0.32 0.09 0.76 -0.75 4.49 4.26 1jnjA14 SER 55 HB2 -0.16 0.15 -0.03 -0.04 3.95 3.87 1jnjA14 SER 55 HB3 -0.29 0.00 0.17 -0.04 3.93 3.77 1jnjA14 PHE 56 H -0.35 0.23 0.04 -0.55 8.34 7.71 1jnjA14 PHE 56 HA -0.71 0.02 0.62 -0.75 4.62 3.79 1jnjA14 PHE 56 HB2 -0.32 0.35 0.33 -0.04 3.15 3.47 1jnjA14 PHE 56 HB3 -1.37 -0.08 0.12 -0.04 3.06 1.69 1jnjA14 PHE 56 HD2 -0.32 0.13 0.05 -0.04 7.28 7.09 1jnjA14 PHE 56 HE2 -0.16 0.04 0.00 -0.04 7.38 7.22 1jnjA14 PHE 56 HZ -0.11 0.01 0.01 -0.04 7.32 7.19 1jnjA14 SER 57 H -0.56 0.12 -0.72 -0.55 8.46 6.76 1jnjA14 SER 57 HA -0.20 0.03 0.21 -0.75 4.49 3.76 1jnjA14 SER 57 HB2 0.05 0.03 0.11 -0.04 3.95 4.10 1jnjA14 SER 57 HB3 0.19 0.04 -0.04 -0.04 3.93 4.08 1jnjA14 LYS 58 H -0.59 -0.00 -0.18 -0.55 8.42 7.10 1jnjA14 LYS 58 HA -0.67 0.09 0.14 -0.75 4.32 3.13 1jnjA14 LYS 58 HB2 -0.22 0.01 0.12 -0.04 1.87 1.74 1jnjA14 LYS 58 HB3 -0.22 0.03 0.19 -0.04 1.79 1.74 1jnjA14 LYS 58 HG2 -0.88 0.01 0.05 -0.04 1.46 0.60 1jnjA14 LYS 58 HG3 -0.53 -0.09 0.02 -0.04 1.46 0.82 1jnjA14 LYS 58 HD2 -0.24 -0.01 0.01 -0.04 1.69 1.41 1jnjA14 LYS 58 HD3 -0.18 0.01 0.01 -0.04 1.68 1.47 1jnjA14 LYS 58 HE2 -0.10 0.02 0.04 -0.04 2.99 2.91 1jnjA14 LYS 58 HE3 -0.11 0.00 0.02 -0.04 2.99 2.87 1jnjA14 ASP 59 H -0.04 0.39 -0.41 -0.55 8.40 7.79 1jnjA14 ASP 59 HA 0.04 0.12 0.74 -0.75 4.63 4.78 1jnjA14 ASP 59 HB2 0.12 -0.04 0.05 -0.04 2.71 2.80 1jnjA14 ASP 59 HB3 0.16 -0.16 0.16 -0.04 2.70 2.82 1jnjA14 TRP 60 H 0.33 0.12 0.09 -0.55 7.97 7.97 1jnjA14 TRP 60 HA 0.16 0.20 0.68 -0.75 4.62 4.90 1jnjA14 TRP 60 HB2 0.04 -0.03 0.14 -0.04 3.23 3.34 1jnjA14 TRP 60 HB3 0.02 0.02 0.20 -0.04 3.23 3.42 1jnjA14 TRP 60 HD1 0.05 -0.03 -0.01 -0.04 7.22 7.19 1jnjA14 TRP 60 HE1 0.04 -0.01 -0.03 -0.04 10.20 10.16 1jnjA14 TRP 60 HE3 -0.04 0.02 0.03 -0.04 7.59 7.56 1jnjA14 TRP 60 HZ2 0.03 -0.01 -0.01 -0.04 7.44 7.40 1jnjA14 TRP 60 HZ3 0.02 -0.01 0.01 -0.04 7.13 7.10 1jnjA14 TRP 60 HH2 0.02 -0.02 -0.00 -0.04 7.19 7.15 1jnjA14 SER 61 H 0.21 0.19 -0.39 -0.55 8.46 7.93 1jnjA14 SER 61 HA 0.19 0.25 0.60 -0.75 4.49 4.78 1jnjA14 SER 61 HB2 0.17 0.02 0.01 -0.04 3.95 4.10 1jnjA14 SER 61 HB3 0.23 0.01 -0.08 -0.04 3.93 4.05 1jnjA14 PHE 62 H 0.14 0.04 -0.06 -0.55 8.34 7.91 1jnjA14 PHE 62 HA -0.05 -0.01 0.72 -0.75 4.62 4.52 1jnjA14 PHE 62 HB2 -0.01 0.03 -0.65 -0.04 3.15 2.48 1jnjA14 PHE 62 HB3 -0.22 0.38 -0.19 -0.04 3.06 2.98 1jnjA14 PHE 62 HD2 -0.24 0.11 -0.19 -0.04 7.28 6.92 1jnjA14 PHE 62 HE2 -0.44 -0.00 -0.04 -0.04 7.38 6.86 1jnjA14 PHE 62 HZ -0.25 -0.02 -0.02 -0.04 7.32 6.98 1jnjA14 TYR 63 H -0.48 0.23 0.02 -0.55 8.29 7.51 1jnjA14 TYR 63 HA -0.08 0.19 0.80 -0.75 4.56 4.72 1jnjA14 TYR 63 HB2 0.19 0.24 0.25 -0.04 3.06 3.69 1jnjA14 TYR 63 HB3 -0.06 -0.25 -0.16 -0.04 2.98 2.47 1jnjA14 TYR 63 HD2 0.10 -0.13 -0.30 -0.04 7.15 6.78 1jnjA14 TYR 63 HE2 0.03 -0.03 -0.10 -0.04 6.85 6.70 1jnjA14 LEU 64 H 0.42 0.59 0.31 -0.55 8.37 9.14 1jnjA14 LEU 64 HA 0.12 0.14 0.49 -0.75 4.35 4.34 1jnjA14 LEU 64 HB2 -0.31 -0.07 -0.08 -0.04 1.64 1.14 1jnjA14 LEU 64 HB3 -0.14 0.05 -0.24 -0.04 1.64 1.26 1jnjA14 LEU 64 HG -1.81 0.02 -0.26 -0.04 1.64 -0.45 1jnjA14 LEU 64 HD13 -0.24 -0.00 -0.12 -0.04 0.93 0.53 1jnjA14 LEU 64 HD23 0.21 0.02 -0.16 -0.04 0.89 0.91 1jnjA14 LEU 65 H -0.02 0.15 0.20 -0.55 8.37 8.16 1jnjA14 LEU 65 HA 0.37 0.17 0.91 -0.75 4.35 5.04 1jnjA14 LEU 65 HB2 -0.01 0.03 0.06 -0.04 1.64 1.69 1jnjA14 LEU 65 HB3 -0.01 -0.04 0.09 -0.04 1.64 1.63 1jnjA14 LEU 65 HG 0.02 0.02 -0.01 -0.04 1.64 1.63 1jnjA14 LEU 65 HD13 0.09 0.01 -0.05 -0.04 0.93 0.94 1jnjA14 LEU 65 HD23 0.19 -0.00 -0.30 -0.04 0.89 0.73 1jnjA14 TYR 66 H 0.34 0.43 0.03 -0.55 8.29 8.55 1jnjA14 TYR 66 HA -0.24 0.20 0.99 -0.75 4.56 4.75 1jnjA14 TYR 66 HB2 -0.01 0.04 0.23 -0.04 3.06 3.29 1jnjA14 TYR 66 HB3 -0.01 0.05 0.04 -0.04 2.98 3.02 1jnjA14 TYR 66 HD2 0.06 0.04 0.03 -0.04 7.15 7.24 1jnjA14 TYR 66 HE2 0.06 0.00 -0.05 -0.04 6.85 6.83 1jnjA14 TYR 67 H -0.76 0.36 0.22 -0.55 8.29 7.57 1jnjA14 TYR 67 HA 0.10 0.18 1.08 -0.75 4.56 5.16 1jnjA14 TYR 67 HB2 0.23 0.09 0.02 -0.04 3.06 3.36 1jnjA14 TYR 67 HB3 0.15 -0.10 0.02 -0.04 2.98 3.01 1jnjA14 TYR 67 HD2 0.12 -0.03 -0.11 -0.04 7.15 7.08 1jnjA14 TYR 67 HE2 0.05 -0.03 -0.24 -0.04 6.85 6.59 1jnjA14 THR 68 H 0.15 0.52 0.42 -0.55 8.28 8.82 1jnjA14 THR 68 HA 0.07 0.24 0.85 -0.75 4.39 4.80 1jnjA14 THR 68 HB 0.08 0.08 -0.02 -0.04 4.32 4.42 1jnjA14 THR 68 HG23 0.09 -0.02 -0.07 -0.04 1.22 1.17 1jnjA14 GLU 69 H -0.11 0.20 0.10 -0.55 8.60 8.25 1jnjA14 GLU 69 HA -0.79 0.30 0.93 -0.75 4.29 3.97 1jnjA14 GLU 69 HB2 -0.23 -0.06 0.22 -0.04 2.09 1.99 1jnjA14 GLU 69 HB3 -0.45 0.11 0.13 -0.04 1.99 1.73 1jnjA14 GLU 69 HG2 -1.43 0.09 -0.11 -0.04 2.34 0.85 1jnjA14 GLU 69 HG3 -0.32 -0.08 -0.11 -0.04 2.34 1.80 1jnjA14 PHE 70 H -0.03 0.01 -0.18 -0.55 8.34 7.60 1jnjA14 PHE 70 HA -0.29 0.04 0.25 -0.75 4.62 3.87 1jnjA14 PHE 70 HB2 -1.98 0.04 -0.07 -0.04 3.15 1.11 1jnjA14 PHE 70 HB3 -0.63 -0.02 -0.02 -0.04 3.06 2.35 1jnjA14 PHE 70 HD2 -0.52 -0.05 -0.26 -0.04 7.28 6.42 1jnjA14 PHE 70 HE2 -0.03 0.06 -0.09 -0.04 7.38 7.28 1jnjA14 PHE 70 HZ 0.02 0.03 0.05 -0.04 7.32 7.38 1jnjA14 THR 71 H -0.05 0.17 0.14 -0.55 8.28 7.99 1jnjA14 THR 71 HA -0.33 0.22 0.70 -0.75 4.39 4.23 1jnjA14 THR 71 HB 0.03 -0.05 0.18 -0.04 4.32 4.45 1jnjA14 THR 71 HG23 -0.05 -0.01 -0.20 -0.04 1.22 0.92 1jnjA14 PRO 72 HA 0.31 0.15 0.34 -0.51 4.44 4.73 1jnjA14 PRO 72 HB2 0.26 0.10 0.07 -0.04 2.28 2.68 1jnjA14 PRO 72 HB3 0.56 0.06 -0.01 -0.04 2.02 2.59 1jnjA14 PRO 72 HG2 0.08 -0.03 -0.24 -0.04 2.03 1.80 1jnjA14 PRO 72 HG3 0.22 -0.06 -0.01 -0.04 2.03 2.14 1jnjA14 PRO 72 HD2 -0.18 0.35 -0.07 -0.04 3.68 3.73 1jnjA14 PRO 72 HD3 -0.65 0.19 -0.09 -0.04 3.65 3.05 1jnjA14 THR 73 H 0.17 0.49 0.15 -0.55 8.28 8.55 1jnjA14 THR 73 HA 0.06 0.01 0.55 -0.75 4.39 4.26 1jnjA14 THR 73 HB 0.06 0.04 0.08 -0.04 4.32 4.45 1jnjA14 THR 73 HG23 0.05 0.02 -0.00 -0.04 1.22 1.24 1jnjA14 GLU 74 H 0.07 0.29 0.25 -0.55 8.60 8.66 1jnjA14 GLU 74 HA 0.05 0.08 0.37 -0.75 4.29 4.04 1jnjA14 GLU 74 HB2 0.04 0.05 0.03 -0.04 2.09 2.17 1jnjA14 GLU 74 HB3 0.04 0.06 0.08 -0.04 1.99 2.12 1jnjA14 GLU 74 HG2 0.03 0.04 0.05 -0.04 2.34 2.42 1jnjA14 GLU 74 HG3 0.04 -0.08 -0.11 -0.04 2.34 2.15 1jnjA14 LYS 75 H 0.06 0.23 0.24 -0.55 8.42 8.39 1jnjA14 LYS 75 HA 0.06 0.20 0.53 -0.75 4.32 4.35 1jnjA14 LYS 75 HB2 0.04 -0.00 0.13 -0.04 1.87 2.00 1jnjA14 LYS 75 HB3 0.03 0.03 0.15 -0.04 1.79 1.96 1jnjA14 LYS 75 HG2 0.03 -0.07 -0.03 -0.04 1.46 1.35 1jnjA14 LYS 75 HG3 0.02 0.02 0.01 -0.04 1.46 1.47 1jnjA14 LYS 75 HD2 0.02 0.03 -0.05 -0.04 1.69 1.65 1jnjA14 LYS 75 HD3 0.03 0.09 -0.33 -0.04 1.68 1.43 1jnjA14 LYS 75 HE2 0.01 0.03 -0.06 -0.04 2.99 2.93 1jnjA14 LYS 75 HE3 0.02 -0.04 -0.08 -0.04 2.99 2.85 1jnjA14 ASP 76 H 0.14 0.18 -0.72 -0.55 8.40 7.45 1jnjA14 ASP 76 HA 0.10 0.02 0.60 -0.75 4.63 4.60 1jnjA14 ASP 76 HB2 0.29 -0.11 0.03 -0.04 2.71 2.89 1jnjA14 ASP 76 HB3 0.47 -0.03 -0.00 -0.04 2.70 3.10 1jnjA14 GLU 77 H 0.08 0.26 0.05 -0.55 8.60 8.44 1jnjA14 GLU 77 HA 0.14 0.14 0.49 -0.75 4.29 4.30 1jnjA14 GLU 77 HB2 0.04 0.02 -0.01 -0.04 2.09 2.10 1jnjA14 GLU 77 HB3 0.04 -0.00 0.07 -0.04 1.99 2.05 1jnjA14 GLU 77 HG2 0.04 0.04 -0.16 -0.04 2.34 2.22 1jnjA14 GLU 77 HG3 0.00 0.03 -0.07 -0.04 2.34 2.26 1jnjA14 TYR 78 H 0.56 0.30 0.01 -0.55 8.29 8.61 1jnjA14 TYR 78 HA 0.11 -0.03 0.40 -0.75 4.56 4.30 1jnjA14 TYR 78 HB2 0.38 0.02 0.06 -0.04 3.06 3.48 1jnjA14 TYR 78 HB3 0.07 0.02 -0.09 -0.04 2.98 2.94 1jnjA14 TYR 78 HD2 0.15 0.13 -0.14 -0.04 7.15 7.25 1jnjA14 TYR 78 HE2 0.12 0.06 -0.08 -0.04 6.85 6.90 1jnjA14 ALA 79 H 0.10 0.35 0.27 -0.55 8.40 8.58 1jnjA14 ALA 79 HA 0.15 0.02 0.81 -0.75 4.34 4.57 1jnjA14 ALA 79 HB3 0.04 0.04 -0.19 -0.04 1.41 1.26 1jnjA14 CYS 80 H 0.03 0.70 0.13 -0.55 8.50 8.82 1jnjA14 CYS 80 HA -0.03 0.08 0.78 -0.75 4.58 4.66 1jnjA14 CYS 80 HB2 -0.03 0.01 0.07 -0.04 2.97 2.99 1jnjA14 CYS 80 HB3 -0.11 0.14 -0.06 -0.04 2.97 2.89 1jnjA14 ARG 81 H -0.05 0.54 0.10 -0.55 8.46 8.49 1jnjA14 ARG 81 HA -0.04 0.02 0.39 -0.75 4.34 3.96 1jnjA14 ARG 81 HB2 -0.04 0.09 0.05 -0.04 1.90 1.96 1jnjA14 ARG 81 HB3 -0.06 -0.26 0.02 -0.04 1.80 1.45 1jnjA14 ARG 81 HG2 -0.05 -0.01 -0.28 -0.04 1.67 1.30 1jnjA14 ARG 81 HG3 -0.03 0.04 -0.12 -0.04 1.67 1.51 1jnjA14 ARG 81 HD2 -0.04 -0.15 -0.23 -0.04 3.22 2.76 1jnjA14 ARG 81 HD3 -0.03 0.03 -0.12 -0.04 3.22 3.07 1jnjA14 VAL 82 H -0.05 0.19 -0.14 -0.55 8.24 7.69 1jnjA14 VAL 82 HA -0.12 0.19 0.51 -0.75 4.13 3.96 1jnjA14 VAL 82 HB -0.05 0.05 0.31 -0.04 2.12 2.39 1jnjA14 VAL 82 HG13 -0.10 -0.03 -0.01 -0.04 0.97 0.79 1jnjA14 VAL 82 HG23 -0.09 0.03 -0.12 -0.04 0.95 0.73 1jnjA14 ASN 83 H -0.07 0.60 0.01 -0.55 8.53 8.53 1jnjA14 ASN 83 HA -0.02 0.25 0.76 -0.75 4.76 4.99 1jnjA14 ASN 83 HB2 -0.03 -0.05 -0.14 -0.04 2.88 2.62 1jnjA14 ASN 83 HB3 -0.03 -0.05 0.11 -0.04 2.79 2.78 1jnjA14 ASN 83 HD21 -0.03 -0.08 -0.28 -0.04 7.03 6.60 1jnjA14 ASN 83 HD22 -0.03 0.04 -0.23 -0.04 7.74 7.48 1jnjA14 HIS 84 H 0.04 0.21 0.01 -0.55 8.41 8.13 1jnjA14 HIS 84 HA -0.12 0.14 0.72 -0.75 4.63 4.61 1jnjA14 HIS 84 HB2 -0.19 0.06 0.06 -0.04 3.26 3.14 1jnjA14 HIS 84 HB3 -0.03 -0.08 0.09 -0.04 3.20 3.14 1jnjA14 HIS 84 HD2 0.06 0.03 -0.32 -0.04 6.97 6.70 1jnjA14 HIS 84 HE1 0.16 0.33 -0.22 -0.04 7.75 7.97 1jnjA14 VAL 85 H -0.44 0.58 0.21 -0.55 8.24 8.04 1jnjA14 VAL 85 HA -0.15 0.05 0.35 -0.75 4.13 3.63 1jnjA14 VAL 85 HB -0.15 0.10 0.15 -0.04 2.12 2.18 1jnjA14 VAL 85 HG13 -0.30 0.00 -0.05 -0.04 0.97 0.58 1jnjA14 VAL 85 HG23 -0.09 -0.00 0.01 -0.04 0.95 0.83 1jnjA14 THR 86 H -0.92 0.04 -0.32 -0.55 8.28 6.54 1jnjA14 THR 86 HA -0.06 0.17 0.54 -0.75 4.39 4.29 1jnjA14 THR 86 HB 0.06 0.01 0.03 -0.04 4.32 4.37 1jnjA14 THR 86 HG23 0.26 0.01 -0.19 -0.04 1.22 1.25 1jnjA14 LEU 87 H 0.02 0.02 -0.32 -0.55 8.37 7.54 1jnjA14 LEU 87 HA 0.04 0.11 0.62 -0.75 4.35 4.36 1jnjA14 LEU 87 HB2 0.04 -0.12 0.23 -0.04 1.64 1.75 1jnjA14 LEU 87 HB3 0.01 0.05 0.13 -0.04 1.64 1.78 1jnjA14 LEU 87 HG 0.03 0.04 0.12 -0.04 1.64 1.79 1jnjA14 LEU 87 HD13 0.11 -0.01 0.01 -0.04 0.93 1.00 1jnjA14 LEU 87 HD23 0.01 -0.01 0.14 -0.04 0.89 0.99 1jnjA14 SER 88 H -0.04 0.41 -0.12 -0.55 8.46 8.17 1jnjA14 SER 88 HA -0.03 -0.02 0.21 -0.75 4.49 3.89 1jnjA14 SER 88 HB2 -0.01 0.16 0.05 -0.04 3.95 4.11 1jnjA14 SER 88 HB3 -0.02 -0.09 0.16 -0.04 3.93 3.93 1jnjA14 GLN 89 H -0.01 0.07 -0.41 -0.55 8.47 7.57 1jnjA14 GLN 89 HA -0.01 0.15 0.65 -0.75 4.36 4.39 1jnjA14 GLN 89 HB2 -0.00 -0.03 -0.04 -0.04 2.15 2.04 1jnjA14 GLN 89 HB3 -0.01 -0.02 -0.08 -0.04 2.02 1.87 1jnjA14 GLN 89 HG2 -0.01 0.03 -0.03 -0.04 2.40 2.36 1jnjA14 GLN 89 HG3 -0.00 0.18 -0.46 -0.04 2.39 2.06 1jnjA14 GLN 89 HE21 -0.00 0.03 -0.02 -0.04 6.97 6.93 1jnjA14 GLN 89 HE22 -0.00 -0.06 -0.01 -0.04 7.69 7.58 1jnjA14 PRO 90 HA -0.02 0.10 0.27 -0.51 4.44 4.28 1jnjA14 PRO 90 HB2 -0.02 -0.01 0.02 -0.04 2.28 2.23 1jnjA14 PRO 90 HB3 -0.02 0.00 -0.02 -0.04 2.02 1.95 1jnjA14 PRO 90 HG2 -0.01 0.03 0.12 -0.04 2.03 2.13 1jnjA14 PRO 90 HG3 -0.01 0.04 0.04 -0.04 2.03 2.05 1jnjA14 PRO 90 HD2 -0.01 0.14 0.13 -0.04 3.68 3.89 1jnjA14 PRO 90 HD3 -0.01 0.14 0.04 -0.04 3.65 3.78 1jnjA14 LYS 91 H -0.02 0.71 0.36 -0.55 8.42 8.91 1jnjA14 LYS 91 HA -0.01 0.05 0.51 -0.75 4.32 4.11 1jnjA14 LYS 91 HB2 -0.01 0.04 0.15 -0.04 1.87 2.00 1jnjA14 LYS 91 HB3 -0.02 0.05 0.34 -0.04 1.79 2.12 1jnjA14 LYS 91 HG2 -0.02 -0.03 -0.18 -0.04 1.46 1.19 1jnjA14 LYS 91 HG3 -0.01 0.00 -0.02 -0.04 1.46 1.40 1jnjA14 LYS 91 HD2 -0.00 0.02 0.05 -0.04 1.69 1.71 1jnjA14 LYS 91 HD3 -0.01 -0.02 0.07 -0.04 1.68 1.68 1jnjA14 LYS 91 HE2 -0.01 -0.02 -0.02 -0.04 2.99 2.89 1jnjA14 LYS 91 HE3 -0.01 0.00 -0.01 -0.04 2.99 2.94 1jnjA14 ILE 92 H -0.01 0.28 0.18 -0.55 8.25 8.14 1jnjA14 ILE 92 HA -0.02 0.08 0.46 -0.75 4.18 3.94 1jnjA14 ILE 92 HB -0.01 -0.01 0.13 -0.04 1.89 1.96 1jnjA14 ILE 92 HG12 -0.01 0.15 0.10 -0.04 1.49 1.69 1jnjA14 ILE 92 HG13 -0.01 -0.00 -0.02 -0.04 1.21 1.13 1jnjA14 ILE 92 HG23 -0.01 -0.01 -0.29 -0.04 0.93 0.58 1jnjA14 ILE 92 HD13 -0.02 -0.06 -0.19 -0.04 0.88 0.56 1jnjA14 VAL 93 H -0.02 0.63 0.29 -0.55 8.24 8.59 1jnjA14 VAL 93 HA -0.00 0.04 0.52 -0.75 4.13 3.94 1jnjA14 VAL 93 HB -0.01 0.02 0.18 -0.04 2.12 2.27 1jnjA14 VAL 93 HG13 0.01 -0.02 -0.15 -0.04 0.97 0.77 1jnjA14 VAL 93 HG23 -0.02 0.04 -0.01 -0.04 0.95 0.92 1jnjA14 LYS 94 H 0.00 0.21 0.18 -0.55 8.42 8.27 1jnjA14 LYS 94 HA 0.06 0.04 0.60 -0.75 4.32 4.27 1jnjA14 LYS 94 HB2 -0.01 -0.03 0.11 -0.04 1.87 1.89 1jnjA14 LYS 94 HB3 -0.02 0.04 -0.15 -0.04 1.79 1.62 1jnjA14 LYS 94 HG2 -0.00 -0.03 -0.04 -0.04 1.46 1.34 1jnjA14 LYS 94 HG3 0.02 0.10 -0.10 -0.04 1.46 1.44 1jnjA14 LYS 94 HD2 0.01 -0.07 -0.24 -0.04 1.69 1.34 1jnjA14 LYS 94 HD3 -0.00 0.01 0.02 -0.04 1.68 1.67 1jnjA14 LYS 94 HE2 0.01 0.09 -0.10 -0.04 2.99 2.94 1jnjA14 LYS 94 HE3 -0.00 -0.03 -0.06 -0.04 2.99 2.86 1jnjA14 TRP 95 H 0.21 0.51 0.37 -0.55 7.97 8.51 1jnjA14 TRP 95 HA -0.05 0.07 0.65 -0.75 4.62 4.53 1jnjA14 TRP 95 HB2 -0.08 -0.01 -0.07 -0.04 3.23 3.02 1jnjA14 TRP 95 HB3 -0.08 0.15 0.01 -0.04 3.23 3.27 1jnjA14 TRP 95 HD1 -0.08 0.11 -0.21 -0.04 7.22 7.00 1jnjA14 TRP 95 HE1 -0.07 -0.28 -0.06 -0.04 10.20 9.75 1jnjA14 TRP 95 HE3 -0.18 0.13 -0.03 -0.04 7.59 7.47 1jnjA14 TRP 95 HZ2 -0.04 0.04 0.00 -0.04 7.44 7.40 1jnjA14 TRP 95 HZ3 -0.21 0.02 -0.03 -0.04 7.13 6.86 1jnjA14 TRP 95 HH2 0.12 0.04 -0.04 -0.04 7.19 7.27 1jnjA14 ASP 96 H -0.64 0.21 -0.14 -0.55 8.40 7.28 1jnjA14 ASP 96 HA -1.06 0.09 0.58 -0.75 4.63 3.49 1jnjA14 ASP 96 HB2 -0.28 0.04 0.04 -0.04 2.71 2.47 1jnjA14 ASP 96 HB3 -0.32 0.01 0.06 -0.04 2.70 2.41 1jnjA14 ARG 97 H -2.40 0.10 -0.13 -0.55 8.46 5.48 1jnjA14 ARG 97 HA 0.14 -0.13 0.29 -0.75 4.34 3.89 1jnjA14 ARG 97 HB2 -0.15 -0.02 -0.10 -0.04 1.90 1.59 1jnjA14 ARG 97 HB3 -0.13 0.17 0.03 -0.04 1.80 1.83 1jnjA14 ARG 97 HG2 0.19 -0.23 -0.15 -0.04 1.67 1.44 1jnjA14 ARG 97 HG3 0.16 0.08 -0.09 -0.04 1.67 1.78 1jnjA14 ARG 97 HD2 0.09 0.16 -0.06 -0.04 3.22 3.37 1jnjA14 ARG 97 HD3 0.03 -0.02 -0.05 -0.04 3.22 3.14 1jnjA14 ASP 98 H 0.52 -0.03 -0.00 -0.55 8.40 8.35 1jnjA14 ASP 98 HA 0.08 0.17 0.47 -0.75 4.63 4.59 1jnjA14 ASP 98 HB2 0.28 0.13 0.07 -0.04 2.71 3.15 1jnjA14 ASP 98 HB3 0.34 -0.38 0.21 -0.04 2.70 2.82 1jnjA14 MET 99 H 0.23 -0.11 -0.06 -0.55 8.47 7.99 1jnjA14 MET 99 HA 0.09 0.25 0.50 -0.75 4.52 4.61 1jnjA14 MET 99 HB2 0.11 0.07 -0.22 -0.04 2.15 2.07 1jnjA14 MET 99 HB3 0.13 -0.01 -0.00 -0.04 2.03 2.10 1jnjA14 MET 99 HG2 0.07 0.01 0.03 -0.04 2.63 2.70 1jnjA14 MET 99 HG3 0.06 0.03 0.04 -0.04 2.56 2.65 1jnjA14 MET 99 HE3 0.05 0.00 -0.03 -0.04 2.10 2.08