============================================================================= 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 1.770 -0.354 9.386 -99.200 -91.000 HIS 14 0.900 8.161 10.686 8.936 -99.200 -91.000 PHE 23 1.000 9.070 9.151 3.010 -99.200 -91.000 TYR 27 0.840 4.651 -4.528 6.289 -99.200 -91.000 PHE 31 1.000 1.441 -10.049 -1.059 -99.200 -91.000 HIS 32 0.900 1.048 -19.541 -2.732 -99.200 -91.000 HIS 52 0.900 10.401 -1.260 -5.003 -99.200 -91.000 PHE 57 1.000 10.980 -16.106 0.884 -99.200 -91.000 TRP 61 1.040 7.452 -21.320 3.482 -99.200 -91.000 TRP6 61 1.020 7.897 -22.039 1.238 -99.200 -91.000 PHE 63 1.000 6.693 -14.040 -2.526 -99.200 -91.000 TYR 64 0.840 7.680 -9.628 4.507 -99.200 -91.000 TYR 67 0.840 3.427 -3.191 -1.916 -99.200 -91.000 TYR 68 0.840 9.149 2.728 1.851 -99.200 -91.000 PHE 71 1.000 1.020 11.637 4.084 -99.200 -91.000 TYR 79 0.840 -1.469 11.669 -0.889 -99.200 -91.000 HIS 85 0.900 -1.785 -12.134 -4.328 -99.200 -91.000 TRP 96 1.040 -3.137 7.130 5.847 -99.200 -91.000 TRP6 96 1.020 -2.651 9.460 5.566 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jnjA10 MET 0 HA 0.02 -0.05 0.14 -0.75 4.52 3.88 1jnjA10 MET 0 HB2 0.00 0.08 -0.04 -0.04 2.15 2.15 1jnjA10 MET 0 HB3 0.00 -0.15 0.08 -0.04 2.03 1.93 1jnjA10 MET 0 HG2 0.01 -0.02 0.05 -0.04 2.63 2.63 1jnjA10 MET 0 HG3 0.01 0.03 0.03 -0.04 2.56 2.58 1jnjA10 MET 0 HE3 0.00 -0.00 0.02 -0.04 2.10 2.08 1jnjA10 ILE 1 H 0.02 0.08 0.07 -0.55 8.25 7.87 1jnjA10 ILE 1 HA 0.12 0.08 0.40 -0.75 4.18 4.03 1jnjA10 ILE 1 HB 0.05 -0.03 0.14 -0.04 1.89 2.00 1jnjA10 ILE 1 HG12 0.26 -0.01 0.05 -0.04 1.49 1.75 1jnjA10 ILE 1 HG13 0.07 -0.03 0.03 -0.04 1.21 1.24 1jnjA10 ILE 1 HG23 -0.01 -0.00 -0.00 -0.04 0.93 0.88 1jnjA10 ILE 1 HD13 0.07 0.01 -0.04 -0.04 0.88 0.88 1jnjA10 GLN 2 H -0.04 -0.02 -0.30 -0.55 8.47 7.57 1jnjA10 GLN 2 HA -0.06 0.15 0.33 -0.75 4.36 4.04 1jnjA10 GLN 2 HB2 -0.01 -0.04 0.10 -0.04 2.15 2.17 1jnjA10 GLN 2 HB3 -0.00 0.02 -0.01 -0.04 2.02 1.98 1jnjA10 GLN 2 HG2 -0.05 0.08 -0.01 -0.04 2.40 2.37 1jnjA10 GLN 2 HG3 -0.03 -0.11 0.02 -0.04 2.39 2.24 1jnjA10 GLN 2 HE21 -0.01 -0.03 0.02 -0.04 6.97 6.91 1jnjA10 GLN 2 HE22 -0.01 -0.01 0.02 -0.04 7.69 7.65 1jnjA10 ARG 3 H -0.18 0.57 0.29 -0.55 8.46 8.60 1jnjA10 ARG 3 HA 0.02 0.02 0.65 -0.75 4.34 4.29 1jnjA10 ARG 3 HB2 -0.00 -0.24 0.37 -0.04 1.90 1.99 1jnjA10 ARG 3 HB3 0.09 0.25 0.15 -0.04 1.80 2.25 1jnjA10 ARG 3 HG2 0.04 -0.00 0.08 -0.04 1.67 1.75 1jnjA10 ARG 3 HG3 -0.21 0.12 0.08 -0.04 1.67 1.62 1jnjA10 ARG 3 HD2 0.34 -0.05 0.07 -0.04 3.22 3.55 1jnjA10 ARG 3 HD3 0.28 -0.23 0.15 -0.04 3.22 3.38 1jnjA10 THR 4 H 0.06 0.13 0.14 -0.55 8.28 8.06 1jnjA10 THR 4 HA 0.11 0.03 0.25 -0.75 4.39 4.02 1jnjA10 THR 4 HB 0.06 -0.03 0.06 -0.04 4.32 4.37 1jnjA10 THR 4 HG23 0.05 0.01 -0.06 -0.04 1.22 1.18 1jnjA10 PRO 5 HA 0.27 0.11 0.27 -0.51 4.44 4.58 1jnjA10 PRO 5 HB2 -0.14 -0.01 -0.16 -0.04 2.28 1.93 1jnjA10 PRO 5 HB3 -0.47 0.04 -0.05 -0.04 2.02 1.50 1jnjA10 PRO 5 HG2 -0.03 0.00 0.09 -0.04 2.03 2.05 1jnjA10 PRO 5 HG3 -0.10 -0.09 0.02 -0.04 2.03 1.82 1jnjA10 PRO 5 HD2 0.07 0.03 0.16 -0.04 3.68 3.90 1jnjA10 PRO 5 HD3 0.15 0.21 0.11 -0.04 3.65 4.08 1jnjA10 LYS 6 H 0.21 0.63 0.31 -0.55 8.42 9.02 1jnjA10 LYS 6 HA 0.06 0.05 0.77 -0.75 4.32 4.44 1jnjA10 LYS 6 HB2 0.09 0.04 0.15 -0.04 1.87 2.11 1jnjA10 LYS 6 HB3 0.12 0.02 0.22 -0.04 1.79 2.11 1jnjA10 LYS 6 HG2 0.04 0.07 -0.16 -0.04 1.46 1.37 1jnjA10 LYS 6 HG3 0.04 -0.02 0.05 -0.04 1.46 1.49 1jnjA10 LYS 6 HD2 0.04 0.00 -0.01 -0.04 1.69 1.68 1jnjA10 LYS 6 HD3 0.04 -0.04 -0.08 -0.04 1.68 1.56 1jnjA10 LYS 6 HE2 0.01 0.04 -0.07 -0.04 2.99 2.93 1jnjA10 LYS 6 HE3 0.02 -0.01 -0.01 -0.04 2.99 2.95 1jnjA10 ILE 7 H 0.03 0.19 0.19 -0.55 8.25 8.11 1jnjA10 ILE 7 HA 0.05 0.14 0.82 -0.75 4.18 4.44 1jnjA10 ILE 7 HB -0.01 -0.02 0.09 -0.04 1.89 1.90 1jnjA10 ILE 7 HG12 -0.01 -0.03 -0.02 -0.04 1.49 1.38 1jnjA10 ILE 7 HG13 -0.01 -0.00 0.05 -0.04 1.21 1.21 1jnjA10 ILE 7 HG23 -0.01 0.04 -0.04 -0.04 0.93 0.87 1jnjA10 ILE 7 HD13 0.01 0.01 0.15 -0.04 0.88 1.01 1jnjA10 GLN 8 H -0.03 0.68 0.20 -0.55 8.47 8.77 1jnjA10 GLN 8 HA -0.16 0.11 0.60 -0.75 4.36 4.16 1jnjA10 GLN 8 HB2 -0.35 -0.02 0.09 -0.04 2.15 1.82 1jnjA10 GLN 8 HB3 -0.09 0.07 -0.06 -0.04 2.02 1.91 1jnjA10 GLN 8 HG2 -0.07 0.08 -0.05 -0.04 2.40 2.32 1jnjA10 GLN 8 HG3 -0.34 -0.04 -0.05 -0.04 2.39 1.91 1jnjA10 GLN 8 HE21 -0.24 -0.05 -0.17 -0.04 6.97 6.47 1jnjA10 GLN 8 HE22 0.13 0.03 -0.14 -0.04 7.69 7.67 1jnjA10 VAL 9 H -0.13 0.14 0.03 -0.55 8.24 7.73 1jnjA10 VAL 9 HA -0.20 0.06 0.72 -0.75 4.13 3.96 1jnjA10 VAL 9 HB 0.04 -0.01 0.12 -0.04 2.12 2.23 1jnjA10 VAL 9 HG13 0.05 -0.00 -0.14 -0.04 0.97 0.84 1jnjA10 VAL 9 HG23 -0.02 -0.00 0.06 -0.04 0.95 0.95 1jnjA10 TYR 10 H -0.11 0.59 0.43 -0.55 8.29 8.65 1jnjA10 TYR 10 HA 0.10 0.13 0.81 -0.75 4.56 4.85 1jnjA10 TYR 10 HB2 -0.02 -0.07 -0.12 -0.04 3.06 2.82 1jnjA10 TYR 10 HB3 0.01 0.04 0.05 -0.04 2.98 3.04 1jnjA10 TYR 10 HD2 0.02 -0.05 -0.09 -0.04 7.15 6.98 1jnjA10 TYR 10 HE2 -0.19 -0.06 -0.06 -0.04 6.85 6.51 1jnjA10 SER 11 H 0.25 0.28 0.18 -0.55 8.46 8.62 1jnjA10 SER 11 HA -0.20 0.06 0.95 -0.75 4.49 4.56 1jnjA10 SER 11 HB2 0.21 0.24 0.13 -0.04 3.95 4.49 1jnjA10 SER 11 HB3 0.48 -0.10 0.11 -0.04 3.93 4.39 1jnjA10 ARG 12 H -0.03 0.55 0.29 -0.55 8.46 8.71 1jnjA10 ARG 12 HA -0.10 0.08 0.49 -0.75 4.34 4.06 1jnjA10 ARG 12 HB2 -0.14 -0.05 -0.05 -0.04 1.90 1.61 1jnjA10 ARG 12 HB3 -0.47 -0.05 0.14 -0.04 1.80 1.38 1jnjA10 ARG 12 HG2 -0.44 0.03 -0.10 -0.04 1.67 1.11 1jnjA10 ARG 12 HG3 -0.25 -0.00 -0.02 -0.04 1.67 1.36 1jnjA10 ARG 12 HD2 -0.45 -0.02 -0.10 -0.04 3.22 2.61 1jnjA10 ARG 12 HD3 -0.73 0.00 -0.08 -0.04 3.22 2.37 1jnjA10 HIS 13 H 0.06 0.11 0.18 -0.55 8.41 8.22 1jnjA10 HIS 13 HA 0.08 0.22 0.74 -0.75 4.63 4.91 1jnjA10 HIS 13 HB2 0.14 -0.18 0.08 -0.04 3.26 3.26 1jnjA10 HIS 13 HB3 0.08 0.14 0.07 -0.04 3.20 3.45 1jnjA10 HIS 13 HD2 0.25 -0.02 -0.12 -0.04 6.97 7.03 1jnjA10 HIS 13 HE1 -0.03 0.01 -0.08 -0.04 7.75 7.61 1jnjA10 PRO 14 HA 0.21 -0.13 0.46 -0.51 4.44 4.47 1jnjA10 PRO 14 HB2 0.10 0.14 0.00 -0.04 2.28 2.48 1jnjA10 PRO 14 HB3 0.11 -0.00 0.10 -0.04 2.02 2.18 1jnjA10 PRO 14 HG2 0.08 0.04 0.07 -0.04 2.03 2.19 1jnjA10 PRO 14 HG3 0.07 0.04 0.07 -0.04 2.03 2.17 1jnjA10 PRO 14 HD2 0.14 0.08 0.20 -0.04 3.68 4.06 1jnjA10 PRO 14 HD3 0.14 0.16 0.18 -0.04 3.65 4.09 1jnjA10 ALA 15 H 0.28 0.34 0.17 -0.55 8.40 8.65 1jnjA10 ALA 15 HA 0.28 0.02 0.36 -0.75 4.34 4.24 1jnjA10 ALA 15 HB3 0.48 -0.01 0.06 -0.04 1.41 1.90 1jnjA10 GLU 16 H 0.05 0.22 0.13 -0.55 8.60 8.44 1jnjA10 GLU 16 HA 0.05 0.09 0.71 -0.75 4.29 4.38 1jnjA10 GLU 16 HB2 -0.01 0.04 0.07 -0.04 2.09 2.14 1jnjA10 GLU 16 HB3 0.01 0.00 -0.07 -0.04 1.99 1.89 1jnjA10 GLU 16 HG2 0.03 -0.01 -0.09 -0.04 2.34 2.23 1jnjA10 GLU 16 HG3 0.05 0.15 -0.56 -0.04 2.34 1.94 1jnjA10 ASN 17 H 0.04 0.16 0.08 -0.55 8.53 8.27 1jnjA10 ASN 17 HA 0.06 0.19 0.46 -0.75 4.76 4.72 1jnjA10 ASN 17 HB2 0.03 -0.00 0.20 -0.04 2.88 3.07 1jnjA10 ASN 17 HB3 0.04 -0.07 0.14 -0.04 2.79 2.85 1jnjA10 ASN 17 HD21 0.04 -0.06 0.06 -0.04 7.03 7.02 1jnjA10 ASN 17 HD22 0.04 0.05 0.02 -0.04 7.74 7.81 1jnjA10 GLY 18 H 0.02 0.32 0.09 -0.55 8.43 8.31 1jnjA10 GLY 18 HA2 0.01 -0.09 0.16 -0.51 4.01 3.57 1jnjA10 GLY 18 HA3 0.01 0.08 0.52 -0.51 4.01 4.11 1jnjA10 LYS 19 H -0.06 0.40 0.04 -0.55 8.42 8.24 1jnjA10 LYS 19 HA -0.05 0.03 0.59 -0.75 4.32 4.13 1jnjA10 LYS 19 HB2 -0.02 0.08 -0.23 -0.04 1.87 1.65 1jnjA10 LYS 19 HB3 -0.04 0.02 -0.07 -0.04 1.79 1.66 1jnjA10 LYS 19 HG2 -0.04 -0.03 0.02 -0.04 1.46 1.37 1jnjA10 LYS 19 HG3 -0.02 -0.03 -0.06 -0.04 1.46 1.30 1jnjA10 LYS 19 HD2 -0.04 -0.05 -0.21 -0.04 1.69 1.35 1jnjA10 LYS 19 HD3 -0.07 0.20 -0.62 -0.04 1.68 1.15 1jnjA10 LYS 19 HE2 -0.03 -0.01 -0.05 -0.04 2.99 2.86 1jnjA10 LYS 19 HE3 -0.03 -0.05 -0.06 -0.04 2.99 2.81 1jnjA10 SER 20 H -0.09 0.09 0.06 -0.55 8.46 7.97 1jnjA10 SER 20 HA -0.27 0.00 0.15 -0.75 4.49 3.61 1jnjA10 SER 20 HB2 -0.10 -0.06 0.07 -0.04 3.95 3.82 1jnjA10 SER 20 HB3 -0.09 0.00 0.08 -0.04 3.93 3.88 1jnjA10 ASN 21 H -0.61 0.58 0.28 -0.55 8.53 8.24 1jnjA10 ASN 21 HA 0.11 0.16 0.71 -0.75 4.76 4.98 1jnjA10 ASN 21 HB2 -1.03 0.04 0.12 -0.04 2.88 1.97 1jnjA10 ASN 21 HB3 0.12 -0.18 0.10 -0.04 2.79 2.80 1jnjA10 ASN 21 HD21 -0.27 -0.00 0.14 -0.04 7.03 6.85 1jnjA10 ASN 21 HD22 -0.03 0.02 0.01 -0.04 7.74 7.70 1jnjA10 PHE 22 H 0.32 0.18 0.19 -0.55 8.34 8.48 1jnjA10 PHE 22 HA 0.14 0.14 0.92 -0.75 4.62 5.07 1jnjA10 PHE 22 HB2 -0.32 -0.04 0.00 -0.04 3.15 2.75 1jnjA10 PHE 22 HB3 -0.11 -0.01 -0.04 -0.04 3.06 2.86 1jnjA10 PHE 22 HD2 0.19 0.02 -0.20 -0.04 7.28 7.24 1jnjA10 PHE 22 HE2 0.14 0.01 -0.12 -0.04 7.38 7.38 1jnjA10 PHE 22 HZ 0.09 -0.00 -0.04 -0.04 7.32 7.32 1jnjA10 LEU 23 H 0.14 0.63 0.41 -0.55 8.37 9.01 1jnjA10 LEU 23 HA -0.56 0.08 0.95 -0.75 4.35 4.07 1jnjA10 LEU 23 HB2 -1.47 -0.02 0.04 -0.04 1.64 0.14 1jnjA10 LEU 23 HB3 -0.28 -0.03 0.17 -0.04 1.64 1.46 1jnjA10 LEU 23 HG -0.42 0.03 -0.22 -0.04 1.64 0.99 1jnjA10 LEU 23 HD13 -1.97 0.04 0.04 -0.04 0.93 -1.00 1jnjA10 LEU 23 HD23 -0.48 -0.00 -0.11 -0.04 0.89 0.26 1jnjA10 ASN 24 H -0.22 0.59 0.25 -0.55 8.53 8.61 1jnjA10 ASN 24 HA 0.14 0.11 0.78 -0.75 4.76 5.03 1jnjA10 ASN 24 HB2 0.17 -0.04 0.05 -0.04 2.88 3.03 1jnjA10 ASN 24 HB3 0.17 0.06 -0.15 -0.04 2.79 2.83 1jnjA10 ASN 24 HD21 0.02 0.06 -0.25 -0.04 7.03 6.82 1jnjA10 ASN 24 HD22 -0.13 0.01 -0.25 -0.04 7.74 7.33 1jnjA10 CYS 25 H 0.12 0.41 0.16 -0.55 8.50 8.64 1jnjA10 CYS 25 HA 0.00 0.05 0.86 -0.75 4.58 4.74 1jnjA10 CYS 25 HB2 0.03 0.06 0.19 -0.04 2.97 3.22 1jnjA10 CYS 25 HB3 -0.06 0.03 0.03 -0.04 2.97 2.93 1jnjA10 TYR 26 H 0.06 0.25 0.02 -0.55 8.29 8.06 1jnjA10 TYR 26 HA 0.24 0.13 0.84 -0.75 4.56 5.01 1jnjA10 TYR 26 HB2 0.13 -0.06 -0.06 -0.04 3.06 3.02 1jnjA10 TYR 26 HB3 -0.18 0.22 0.11 -0.04 2.98 3.09 1jnjA10 TYR 26 HD2 0.13 -0.03 -0.28 -0.04 7.15 6.94 1jnjA10 TYR 26 HE2 -0.04 -0.01 -0.14 -0.04 6.85 6.62 1jnjA10 VAL 27 H 0.25 0.43 0.25 -0.55 8.24 8.62 1jnjA10 VAL 27 HA 0.28 0.27 0.88 -0.75 4.13 4.80 1jnjA10 VAL 27 HB 0.44 -0.00 0.01 -0.04 2.12 2.52 1jnjA10 VAL 27 HG13 0.01 -0.00 -0.17 -0.04 0.97 0.77 1jnjA10 VAL 27 HG23 0.04 -0.02 -0.25 -0.04 0.95 0.68 1jnjA10 SER 28 H 0.34 0.69 0.34 -0.55 8.46 9.28 1jnjA10 SER 28 HA 0.30 0.19 0.69 -0.75 4.49 4.92 1jnjA10 SER 28 HB2 0.02 0.18 0.10 -0.04 3.95 4.20 1jnjA10 SER 28 HB3 0.10 -0.04 -0.03 -0.04 3.93 3.92 1jnjA10 GLY 29 H 0.01 0.74 0.11 -0.55 8.43 8.75 1jnjA10 GLY 29 HA2 0.13 -0.04 0.21 -0.51 4.01 3.80 1jnjA10 GLY 29 HA3 0.16 0.11 0.62 -0.51 4.01 4.39 1jnjA10 PHE 30 H -0.56 0.34 -0.04 -0.55 8.34 7.53 1jnjA10 PHE 30 HA 0.01 0.25 0.24 -0.75 4.62 4.37 1jnjA10 PHE 30 HB2 -0.81 0.08 -0.19 -0.04 3.15 2.19 1jnjA10 PHE 30 HB3 -0.14 -0.04 -0.44 -0.04 3.06 2.40 1jnjA10 PHE 30 HD2 -0.24 0.04 -0.28 -0.04 7.28 6.76 1jnjA10 PHE 30 HE2 0.18 -0.00 -0.29 -0.04 7.38 7.22 1jnjA10 PHE 30 HZ 0.17 -0.06 -0.14 -0.04 7.32 7.25 1jnjA10 HIS 31 H 0.09 0.24 0.25 -0.55 8.41 8.45 1jnjA10 HIS 31 HA -0.23 0.09 0.78 -0.75 4.63 4.52 1jnjA10 HIS 31 HB2 -0.18 -0.12 0.10 -0.04 3.26 3.02 1jnjA10 HIS 31 HB3 0.04 -0.02 0.05 -0.04 3.20 3.23 1jnjA10 HIS 31 HD2 -0.01 -0.08 -0.20 -0.04 6.97 6.63 1jnjA10 HIS 31 HE1 0.01 0.03 0.02 -0.04 7.75 7.76 1jnjA10 PRO 32 HA -0.04 0.04 0.32 -0.51 4.44 4.25 1jnjA10 PRO 32 HB2 -0.00 -0.15 0.17 -0.04 2.28 2.25 1jnjA10 PRO 32 HB3 0.07 0.06 0.12 -0.04 2.02 2.23 1jnjA10 PRO 32 HG2 0.01 -0.02 -0.04 -0.04 2.03 1.94 1jnjA10 PRO 32 HG3 -0.01 0.06 0.08 -0.04 2.03 2.11 1jnjA10 PRO 32 HD2 -0.09 0.12 0.15 -0.04 3.68 3.81 1jnjA10 PRO 32 HD3 0.03 0.12 0.19 -0.04 3.65 3.94 1jnjA10 SER 33 H -0.12 0.09 0.14 -0.55 8.46 8.02 1jnjA10 SER 33 HA -0.03 0.17 0.30 -0.75 4.49 4.18 1jnjA10 SER 33 HB2 0.26 0.01 0.04 -0.04 3.95 4.22 1jnjA10 SER 33 HB3 -0.17 -0.01 0.09 -0.04 3.93 3.81 1jnjA10 ASP 34 H 0.09 0.02 -0.10 -0.55 8.40 7.86 1jnjA10 ASP 34 HA 0.13 0.08 0.34 -0.75 4.63 4.43 1jnjA10 ASP 34 HB2 0.05 -0.03 0.07 -0.04 2.71 2.77 1jnjA10 ASP 34 HB3 0.04 -0.01 0.15 -0.04 2.70 2.84 1jnjA10 ILE 35 H 0.21 0.32 0.33 -0.55 8.25 8.55 1jnjA10 ILE 35 HA 0.12 0.15 0.80 -0.75 4.18 4.49 1jnjA10 ILE 35 HB 0.20 0.05 -0.18 -0.04 1.89 1.92 1jnjA10 ILE 35 HG12 -0.06 0.01 -0.39 -0.04 1.49 1.00 1jnjA10 ILE 35 HG13 -0.05 -0.06 -0.48 -0.04 1.21 0.57 1jnjA10 ILE 35 HG23 0.31 0.05 -0.11 -0.04 0.93 1.14 1jnjA10 ILE 35 HD13 -0.73 0.00 -0.14 -0.04 0.88 -0.03 1jnjA10 GLU 36 H 0.01 0.56 0.07 -0.55 8.60 8.69 1jnjA10 GLU 36 HA 0.02 0.12 0.77 -0.75 4.29 4.44 1jnjA10 GLU 36 HB2 -0.02 -0.02 0.04 -0.04 2.09 2.05 1jnjA10 GLU 36 HB3 -0.01 -0.04 -0.03 -0.04 1.99 1.87 1jnjA10 GLU 36 HG2 0.02 0.03 -0.27 -0.04 2.34 2.08 1jnjA10 GLU 36 HG3 0.01 0.14 -0.10 -0.04 2.34 2.35 1jnjA10 VAL 37 H -0.06 0.20 -0.06 -0.55 8.24 7.77 1jnjA10 VAL 37 HA -0.20 0.29 0.58 -0.75 4.13 4.05 1jnjA10 VAL 37 HB -0.96 -0.04 0.04 -0.04 2.12 1.13 1jnjA10 VAL 37 HG13 -0.59 0.04 -0.04 -0.04 0.97 0.34 1jnjA10 VAL 37 HG23 -0.60 0.00 -0.28 -0.04 0.95 0.03 1jnjA10 ASP 38 H -0.07 0.14 -0.04 -0.55 8.40 7.88 1jnjA10 ASP 38 HA -0.02 0.15 0.76 -0.75 4.63 4.76 1jnjA10 ASP 38 HB2 -0.03 -0.02 -0.03 -0.04 2.71 2.59 1jnjA10 ASP 38 HB3 -0.02 0.08 -0.01 -0.04 2.70 2.70 1jnjA10 LEU 39 H 0.00 0.24 0.19 -0.55 8.37 8.26 1jnjA10 LEU 39 HA -0.00 0.23 0.97 -0.75 4.35 4.80 1jnjA10 LEU 39 HB2 0.06 -0.05 0.12 -0.04 1.64 1.73 1jnjA10 LEU 39 HB3 0.09 -0.01 0.08 -0.04 1.64 1.76 1jnjA10 LEU 39 HG 0.00 0.04 -0.02 -0.04 1.64 1.62 1jnjA10 LEU 39 HD13 0.06 0.04 -0.08 -0.04 0.93 0.92 1jnjA10 LEU 39 HD23 0.03 -0.01 -0.06 -0.04 0.89 0.81 1jnjA10 LEU 40 H -0.00 0.61 0.21 -0.55 8.37 8.64 1jnjA10 LEU 40 HA -0.06 0.17 0.76 -0.75 4.35 4.46 1jnjA10 LEU 40 HB2 -0.03 -0.01 -0.37 -0.04 1.64 1.19 1jnjA10 LEU 40 HB3 -0.02 0.01 -0.07 -0.04 1.64 1.52 1jnjA10 LEU 40 HG -0.02 -0.03 -0.17 -0.04 1.64 1.38 1jnjA10 LEU 40 HD13 -0.04 -0.00 -0.39 -0.04 0.93 0.46 1jnjA10 LEU 40 HD23 -0.03 -0.01 -0.23 -0.04 0.89 0.58 1jnjA10 LYS 41 H -0.17 0.46 0.04 -0.55 8.42 8.20 1jnjA10 LYS 41 HA -0.23 0.18 0.53 -0.75 4.32 4.04 1jnjA10 LYS 41 HB2 -0.21 -0.16 0.19 -0.04 1.87 1.65 1jnjA10 LYS 41 HB3 -0.35 0.00 0.05 -0.04 1.79 1.45 1jnjA10 LYS 41 HG2 -1.84 -0.00 -0.15 -0.04 1.46 -0.57 1jnjA10 LYS 41 HG3 -0.48 0.04 -0.09 -0.04 1.46 0.89 1jnjA10 LYS 41 HD2 -0.35 -0.01 -0.08 -0.04 1.69 1.21 1jnjA10 LYS 41 HD3 -0.20 0.03 -0.05 -0.04 1.68 1.42 1jnjA10 LYS 41 HE2 -0.16 -0.09 0.04 -0.04 2.99 2.74 1jnjA10 LYS 41 HE3 -0.32 0.03 -0.04 -0.04 2.99 2.62 1jnjA10 ASN 42 H -0.09 0.01 0.14 -0.55 8.53 8.04 1jnjA10 ASN 42 HA -0.01 0.19 0.59 -0.75 4.76 4.77 1jnjA10 ASN 42 HB2 -0.01 0.06 0.09 -0.04 2.88 2.99 1jnjA10 ASN 42 HB3 -0.00 0.00 0.16 -0.04 2.79 2.90 1jnjA10 ASN 42 HD21 -0.03 -0.01 0.11 -0.04 7.03 7.05 1jnjA10 ASN 42 HD22 -0.03 0.01 0.05 -0.04 7.74 7.73 1jnjA10 GLY 43 H -0.06 -0.16 -0.35 -0.55 8.43 7.32 1jnjA10 GLY 43 HA2 -0.03 0.16 0.31 -0.51 4.01 3.94 1jnjA10 GLY 43 HA3 -0.03 0.05 0.20 -0.51 4.01 3.72 1jnjA10 GLU 44 H -0.05 -0.02 0.07 -0.55 8.60 8.05 1jnjA10 GLU 44 HA -0.03 0.08 0.34 -0.75 4.29 3.92 1jnjA10 GLU 44 HB2 -0.08 -0.13 0.13 -0.04 2.09 1.97 1jnjA10 GLU 44 HB3 -0.04 0.11 -0.04 -0.04 1.99 1.98 1jnjA10 GLU 44 HG2 -0.02 0.08 0.03 -0.04 2.34 2.38 1jnjA10 GLU 44 HG3 -0.03 -0.06 0.06 -0.04 2.34 2.27 1jnjA10 ARG 45 H -0.03 0.13 0.21 -0.55 8.46 8.22 1jnjA10 ARG 45 HA -0.03 0.22 0.78 -0.75 4.34 4.55 1jnjA10 ARG 45 HB2 -0.02 0.06 0.07 -0.04 1.90 1.98 1jnjA10 ARG 45 HB3 -0.01 -0.05 0.10 -0.04 1.80 1.79 1jnjA10 ARG 45 HG2 -0.01 -0.02 -0.39 -0.04 1.67 1.21 1jnjA10 ARG 45 HG3 -0.02 0.08 -0.05 -0.04 1.67 1.65 1jnjA10 ARG 45 HD2 -0.01 -0.01 -0.08 -0.04 3.22 3.08 1jnjA10 ARG 45 HD3 -0.01 0.02 -0.05 -0.04 3.22 3.13 1jnjA10 ILE 46 H -0.01 0.74 0.23 -0.55 8.25 8.66 1jnjA10 ILE 46 HA 0.01 0.03 0.65 -0.75 4.18 4.11 1jnjA10 ILE 46 HB 0.03 0.07 0.15 -0.04 1.89 2.10 1jnjA10 ILE 46 HG12 0.07 -0.00 -0.09 -0.04 1.49 1.42 1jnjA10 ILE 46 HG13 -0.04 0.02 -0.25 -0.04 1.21 0.89 1jnjA10 ILE 46 HG23 0.07 -0.02 -0.17 -0.04 0.93 0.76 1jnjA10 ILE 46 HD13 0.03 -0.02 -0.20 -0.04 0.88 0.64 1jnjA10 GLU 47 H 0.01 0.21 0.14 -0.55 8.60 8.41 1jnjA10 GLU 47 HA 0.02 0.17 0.66 -0.75 4.29 4.38 1jnjA10 GLU 47 HB2 0.01 0.00 0.08 -0.04 2.09 2.14 1jnjA10 GLU 47 HB3 0.01 0.03 0.09 -0.04 1.99 2.08 1jnjA10 GLU 47 HG2 0.01 0.03 -0.07 -0.04 2.34 2.26 1jnjA10 GLU 47 HG3 0.00 0.02 -0.19 -0.04 2.34 2.13 1jnjA10 LYS 48 H 0.02 0.01 -0.06 -0.55 8.42 7.84 1jnjA10 LYS 48 HA 0.02 0.15 0.57 -0.75 4.32 4.30 1jnjA10 LYS 48 HB2 0.01 0.01 0.11 -0.04 1.87 1.96 1jnjA10 LYS 48 HB3 0.01 -0.05 0.19 -0.04 1.79 1.90 1jnjA10 LYS 48 HG2 -0.00 -0.04 -0.00 -0.04 1.46 1.38 1jnjA10 LYS 48 HG3 0.00 0.06 0.01 -0.04 1.46 1.49 1jnjA10 LYS 48 HD2 -0.00 0.01 0.04 -0.04 1.69 1.70 1jnjA10 LYS 48 HD3 -0.01 -0.03 0.07 -0.04 1.68 1.66 1jnjA10 LYS 48 HE2 -0.01 0.02 0.03 -0.04 2.99 2.99 1jnjA10 LYS 48 HE3 -0.02 -0.03 0.03 -0.04 2.99 2.93 1jnjA10 VAL 49 H 0.04 0.55 0.03 -0.55 8.24 8.31 1jnjA10 VAL 49 HA 0.03 0.13 0.70 -0.75 4.13 4.24 1jnjA10 VAL 49 HB 0.09 0.02 0.16 -0.04 2.12 2.35 1jnjA10 VAL 49 HG13 0.13 0.00 -0.16 -0.04 0.97 0.91 1jnjA10 VAL 49 HG23 0.05 0.01 -0.15 -0.04 0.95 0.81 1jnjA10 GLU 50 H -0.09 0.62 0.24 -0.55 8.60 8.83 1jnjA10 GLU 50 HA -0.17 0.06 0.53 -0.75 4.29 3.96 1jnjA10 GLU 50 HB2 -0.01 -0.07 0.11 -0.04 2.09 2.09 1jnjA10 GLU 50 HB3 -0.29 0.04 0.19 -0.04 1.99 1.89 1jnjA10 GLU 50 HG2 -0.21 0.03 0.06 -0.04 2.34 2.18 1jnjA10 GLU 50 HG3 -0.07 -0.00 0.05 -0.04 2.34 2.27 1jnjA10 HIS 51 H -0.06 0.46 -0.13 -0.55 8.41 8.12 1jnjA10 HIS 51 HA -0.22 -0.02 0.38 -0.75 4.63 4.01 1jnjA10 HIS 51 HB2 -0.04 0.16 0.15 -0.04 3.26 3.50 1jnjA10 HIS 51 HB3 0.01 -0.05 0.08 -0.04 3.20 3.20 1jnjA10 HIS 51 HD2 -0.02 0.12 0.12 -0.04 6.97 7.14 1jnjA10 HIS 51 HE1 -0.02 -0.09 -0.11 -0.04 7.75 7.48 1jnjA10 SER 52 H 0.15 0.61 0.40 -0.55 8.46 9.08 1jnjA10 SER 52 HA -0.02 0.09 0.87 -0.75 4.49 4.67 1jnjA10 SER 52 HB2 0.21 0.01 0.16 -0.04 3.95 4.29 1jnjA10 SER 52 HB3 0.08 -0.19 0.27 -0.04 3.93 4.04 1jnjA10 ASP 53 H -0.01 0.09 0.13 -0.55 8.40 8.05 1jnjA10 ASP 53 HA 0.14 0.07 0.39 -0.75 4.63 4.47 1jnjA10 ASP 53 HB2 -0.02 0.00 0.04 -0.04 2.71 2.69 1jnjA10 ASP 53 HB3 0.01 -0.01 0.12 -0.04 2.70 2.77 1jnjA10 LEU 54 H -0.04 0.07 0.16 -0.55 8.37 8.02 1jnjA10 LEU 54 HA -0.21 0.22 0.49 -0.75 4.35 4.09 1jnjA10 LEU 54 HB2 -0.05 0.00 0.16 -0.04 1.64 1.71 1jnjA10 LEU 54 HB3 -0.11 -0.06 0.15 -0.04 1.64 1.59 1jnjA10 LEU 54 HG -0.09 -0.05 -0.01 -0.04 1.64 1.45 1jnjA10 LEU 54 HD13 -0.96 0.02 -0.24 -0.04 0.93 -0.29 1jnjA10 LEU 54 HD23 0.00 0.04 -0.04 -0.04 0.89 0.85 1jnjA10 SER 55 H -0.48 0.57 0.30 -0.55 8.46 8.30 1jnjA10 SER 55 HA -0.34 0.04 0.72 -0.75 4.49 4.16 1jnjA10 SER 55 HB2 -0.25 0.07 -0.02 -0.04 3.95 3.72 1jnjA10 SER 55 HB3 -0.52 0.04 0.13 -0.04 3.93 3.54 1jnjA10 PHE 56 H -0.35 0.19 0.05 -0.55 8.34 7.68 1jnjA10 PHE 56 HA -0.74 0.04 0.61 -0.75 4.62 3.77 1jnjA10 PHE 56 HB2 -0.48 -0.06 0.10 -0.04 3.15 2.68 1jnjA10 PHE 56 HB3 -1.36 0.04 0.00 -0.04 3.06 1.70 1jnjA10 PHE 56 HD2 -0.34 -0.04 -0.03 -0.04 7.28 6.83 1jnjA10 PHE 56 HE2 -0.52 0.02 -0.05 -0.04 7.38 6.79 1jnjA10 PHE 56 HZ -0.32 0.01 -0.07 -0.04 7.32 6.89 1jnjA10 SER 57 H -0.74 0.02 -0.15 -0.55 8.46 7.05 1jnjA10 SER 57 HA -0.40 0.05 0.32 -0.75 4.49 3.70 1jnjA10 SER 57 HB2 -0.06 -0.03 0.08 -0.04 3.95 3.89 1jnjA10 SER 57 HB3 0.18 0.11 -0.07 -0.04 3.93 4.11 1jnjA10 LYS 58 H -0.33 0.18 0.10 -0.55 8.42 7.81 1jnjA10 LYS 58 HA -0.45 0.11 0.48 -0.75 4.32 3.70 1jnjA10 LYS 58 HB2 -0.12 0.01 0.08 -0.04 1.87 1.80 1jnjA10 LYS 58 HB3 -0.09 0.07 0.11 -0.04 1.79 1.84 1jnjA10 LYS 58 HG2 -0.20 0.04 0.04 -0.04 1.46 1.30 1jnjA10 LYS 58 HG3 -0.28 -0.08 0.06 -0.04 1.46 1.12 1jnjA10 LYS 58 HD2 -0.09 0.00 0.03 -0.04 1.69 1.60 1jnjA10 LYS 58 HD3 -0.06 0.04 0.03 -0.04 1.68 1.64 1jnjA10 LYS 58 HE2 -0.07 0.01 0.01 -0.04 2.99 2.90 1jnjA10 LYS 58 HE3 -0.11 -0.02 0.01 -0.04 2.99 2.83 1jnjA10 ASP 59 H -0.08 -0.04 -0.55 -0.55 8.40 7.18 1jnjA10 ASP 59 HA 0.23 0.16 0.51 -0.75 4.63 4.77 1jnjA10 ASP 59 HB2 0.08 0.01 -0.05 -0.04 2.71 2.71 1jnjA10 ASP 59 HB3 0.12 0.07 0.08 -0.04 2.70 2.93 1jnjA10 TRP 60 H -0.04 0.26 -0.54 -0.55 7.97 7.10 1jnjA10 TRP 60 HA 0.36 -0.03 0.27 -0.75 4.62 4.47 1jnjA10 TRP 60 HB2 0.12 0.16 -0.06 -0.04 3.23 3.41 1jnjA10 TRP 60 HB3 0.16 -0.02 0.13 -0.04 3.23 3.46 1jnjA10 TRP 60 HD1 0.08 -0.01 -0.19 -0.04 7.22 7.06 1jnjA10 TRP 60 HE1 0.08 -0.02 0.02 -0.04 10.20 10.23 1jnjA10 TRP 60 HE3 0.07 0.00 -0.00 -0.04 7.59 7.62 1jnjA10 TRP 60 HZ2 0.05 -0.02 0.00 -0.04 7.44 7.44 1jnjA10 TRP 60 HZ3 -0.06 -0.02 -0.00 -0.04 7.13 7.00 1jnjA10 TRP 60 HH2 -0.00 -0.02 -0.00 -0.04 7.19 7.12 1jnjA10 SER 61 H 0.24 0.50 0.02 -0.55 8.46 8.67 1jnjA10 SER 61 HA 0.21 0.25 0.69 -0.75 4.49 4.89 1jnjA10 SER 61 HB2 0.15 0.06 -0.27 -0.04 3.95 3.85 1jnjA10 SER 61 HB3 0.19 -0.02 -0.05 -0.04 3.93 4.00 1jnjA10 PHE 62 H 0.38 0.11 -0.26 -0.55 8.34 8.02 1jnjA10 PHE 62 HA -0.02 -0.12 0.33 -0.75 4.62 4.06 1jnjA10 PHE 62 HB2 -0.09 -0.02 -0.32 -0.04 3.15 2.68 1jnjA10 PHE 62 HB3 -0.65 0.24 -0.08 -0.04 3.06 2.53 1jnjA10 PHE 62 HD2 -0.06 0.06 -0.07 -0.04 7.28 7.17 1jnjA10 PHE 62 HE2 -0.25 -0.01 -0.01 -0.04 7.38 7.07 1jnjA10 PHE 62 HZ -0.17 -0.02 -0.01 -0.04 7.32 7.07 1jnjA10 TYR 63 H -0.50 0.17 0.15 -0.55 8.29 7.55 1jnjA10 TYR 63 HA -0.12 0.16 0.82 -0.75 4.56 4.66 1jnjA10 TYR 63 HB2 -0.11 0.12 0.31 -0.04 3.06 3.33 1jnjA10 TYR 63 HB3 -0.04 0.02 0.08 -0.04 2.98 3.00 1jnjA10 TYR 63 HD2 -0.18 0.00 -0.30 -0.04 7.15 6.63 1jnjA10 TYR 63 HE2 -0.08 -0.06 -0.34 -0.04 6.85 6.33 1jnjA10 LEU 64 H 0.04 0.53 0.33 -0.55 8.37 8.73 1jnjA10 LEU 64 HA -0.19 0.05 0.44 -0.75 4.35 3.89 1jnjA10 LEU 64 HB2 -0.28 0.27 0.08 -0.04 1.64 1.67 1jnjA10 LEU 64 HB3 -0.20 0.02 0.02 -0.04 1.64 1.43 1jnjA10 LEU 64 HG -1.57 -0.01 -0.25 -0.04 1.64 -0.24 1jnjA10 LEU 64 HD13 -0.08 -0.00 -0.08 -0.04 0.93 0.73 1jnjA10 LEU 64 HD23 0.18 0.00 -0.20 -0.04 0.89 0.83 1jnjA10 LEU 65 H -0.14 0.22 0.24 -0.55 8.37 8.14 1jnjA10 LEU 65 HA -0.03 0.18 0.97 -0.75 4.35 4.71 1jnjA10 LEU 65 HB2 -0.07 -0.01 0.12 -0.04 1.64 1.64 1jnjA10 LEU 65 HB3 0.23 -0.03 0.11 -0.04 1.64 1.91 1jnjA10 LEU 65 HG -0.06 0.01 0.05 -0.04 1.64 1.60 1jnjA10 LEU 65 HD13 0.01 0.00 -0.04 -0.04 0.93 0.87 1jnjA10 LEU 65 HD23 0.05 0.01 -0.13 -0.04 0.89 0.79 1jnjA10 TYR 66 H 0.51 0.73 0.22 -0.55 8.29 9.20 1jnjA10 TYR 66 HA 0.16 0.07 0.87 -0.75 4.56 4.90 1jnjA10 TYR 66 HB2 0.08 -0.02 0.18 -0.04 3.06 3.26 1jnjA10 TYR 66 HB3 0.07 0.05 0.06 -0.04 2.98 3.11 1jnjA10 TYR 66 HD2 0.04 0.07 -0.06 -0.04 7.15 7.16 1jnjA10 TYR 66 HE2 0.06 -0.02 -0.09 -0.04 6.85 6.76 1jnjA10 TYR 67 H 0.17 0.23 -0.07 -0.55 8.29 8.06 1jnjA10 TYR 67 HA 0.11 0.15 0.95 -0.75 4.56 5.02 1jnjA10 TYR 67 HB2 0.20 0.11 0.01 -0.04 3.06 3.33 1jnjA10 TYR 67 HB3 0.13 -0.08 -0.10 -0.04 2.98 2.89 1jnjA10 TYR 67 HD2 0.17 -0.11 -0.33 -0.04 7.15 6.83 1jnjA10 TYR 67 HE2 -0.03 -0.08 -0.02 -0.04 6.85 6.67 1jnjA10 THR 68 H 0.21 0.48 0.40 -0.55 8.28 8.82 1jnjA10 THR 68 HA 0.05 0.18 0.94 -0.75 4.39 4.82 1jnjA10 THR 68 HB 0.07 0.05 -0.12 -0.04 4.32 4.28 1jnjA10 THR 68 HG23 0.09 -0.02 -0.08 -0.04 1.22 1.17 1jnjA10 GLU 69 H -0.23 0.22 0.14 -0.55 8.60 8.19 1jnjA10 GLU 69 HA -1.06 0.24 0.90 -0.75 4.29 3.62 1jnjA10 GLU 69 HB2 -0.42 0.02 0.15 -0.04 2.09 1.80 1jnjA10 GLU 69 HB3 -1.31 0.05 0.12 -0.04 1.99 0.82 1jnjA10 GLU 69 HG2 -0.19 0.03 0.08 -0.04 2.34 2.22 1jnjA10 GLU 69 HG3 -0.28 -0.02 0.13 -0.04 2.34 2.13 1jnjA10 PHE 70 H 0.03 0.13 -0.07 -0.55 8.34 7.87 1jnjA10 PHE 70 HA -0.19 0.04 0.27 -0.75 4.62 3.98 1jnjA10 PHE 70 HB2 -1.48 0.03 -0.09 -0.04 3.15 1.57 1jnjA10 PHE 70 HB3 -0.48 -0.01 -0.02 -0.04 3.06 2.51 1jnjA10 PHE 70 HD2 -0.54 -0.03 -0.25 -0.04 7.28 6.42 1jnjA10 PHE 70 HE2 0.04 0.04 -0.10 -0.04 7.38 7.32 1jnjA10 PHE 70 HZ 0.15 0.03 -0.03 -0.04 7.32 7.43 1jnjA10 THR 71 H -0.06 0.17 0.12 -0.55 8.28 7.97 1jnjA10 THR 71 HA -0.36 0.23 0.65 -0.75 4.39 4.16 1jnjA10 THR 71 HB 0.02 -0.03 0.14 -0.04 4.32 4.42 1jnjA10 THR 71 HG23 -0.05 -0.03 -0.27 -0.04 1.22 0.83 1jnjA10 PRO 72 HA 0.33 0.23 0.45 -0.51 4.44 4.93 1jnjA10 PRO 72 HB2 0.24 0.09 0.06 -0.04 2.28 2.63 1jnjA10 PRO 72 HB3 0.51 0.03 0.02 -0.04 2.02 2.54 1jnjA10 PRO 72 HG2 0.06 -0.02 -0.04 -0.04 2.03 1.98 1jnjA10 PRO 72 HG3 0.22 -0.03 -0.01 -0.04 2.03 2.18 1jnjA10 PRO 72 HD2 -0.23 0.23 0.17 -0.04 3.68 3.81 1jnjA10 PRO 72 HD3 -0.83 0.16 -0.03 -0.04 3.65 2.92 1jnjA10 THR 73 H 0.19 0.46 0.14 -0.55 8.28 8.52 1jnjA10 THR 73 HA 0.06 0.03 0.51 -0.75 4.39 4.23 1jnjA10 THR 73 HB 0.05 0.03 0.08 -0.04 4.32 4.45 1jnjA10 THR 73 HG23 0.05 0.04 -0.01 -0.04 1.22 1.26 1jnjA10 GLU 74 H 0.06 0.27 0.24 -0.55 8.60 8.62 1jnjA10 GLU 74 HA 0.05 0.07 0.34 -0.75 4.29 4.00 1jnjA10 GLU 74 HB2 0.04 -0.02 0.04 -0.04 2.09 2.11 1jnjA10 GLU 74 HB3 0.04 0.06 0.06 -0.04 1.99 2.11 1jnjA10 GLU 74 HG2 0.03 0.05 0.03 -0.04 2.34 2.41 1jnjA10 GLU 74 HG3 0.03 -0.05 -0.10 -0.04 2.34 2.19 1jnjA10 LYS 75 H 0.05 0.20 0.32 -0.55 8.42 8.44 1jnjA10 LYS 75 HA 0.05 0.14 0.41 -0.75 4.32 4.17 1jnjA10 LYS 75 HB2 0.04 -0.00 0.11 -0.04 1.87 1.97 1jnjA10 LYS 75 HB3 0.03 0.00 0.08 -0.04 1.79 1.86 1jnjA10 LYS 75 HG2 0.02 0.01 0.02 -0.04 1.46 1.47 1jnjA10 LYS 75 HG3 0.02 0.04 0.00 -0.04 1.46 1.49 1jnjA10 LYS 75 HD2 0.03 -0.03 -0.24 -0.04 1.69 1.42 1jnjA10 LYS 75 HD3 0.03 -0.01 0.04 -0.04 1.68 1.70 1jnjA10 LYS 75 HE2 0.02 0.01 -0.01 -0.04 2.99 2.96 1jnjA10 LYS 75 HE3 0.02 0.03 -0.04 -0.04 2.99 2.96 1jnjA10 ASP 76 H 0.11 0.41 -0.29 -0.55 8.40 8.08 1jnjA10 ASP 76 HA 0.08 -0.03 0.42 -0.75 4.63 4.34 1jnjA10 ASP 76 HB2 0.23 -0.10 0.12 -0.04 2.71 2.92 1jnjA10 ASP 76 HB3 0.20 -0.03 0.01 -0.04 2.70 2.84 1jnjA10 GLU 77 H 0.09 0.18 0.26 -0.55 8.60 8.58 1jnjA10 GLU 77 HA 0.28 0.08 0.66 -0.75 4.29 4.55 1jnjA10 GLU 77 HB2 0.07 0.09 0.01 -0.04 2.09 2.22 1jnjA10 GLU 77 HB3 0.06 -0.03 0.13 -0.04 1.99 2.11 1jnjA10 GLU 77 HG2 0.08 0.08 -0.19 -0.04 2.34 2.27 1jnjA10 GLU 77 HG3 0.03 0.01 0.03 -0.04 2.34 2.36 1jnjA10 TYR 78 H 0.63 0.13 0.13 -0.55 8.29 8.63 1jnjA10 TYR 78 HA 0.12 0.09 0.49 -0.75 4.56 4.51 1jnjA10 TYR 78 HB2 0.28 -0.01 0.04 -0.04 3.06 3.33 1jnjA10 TYR 78 HB3 0.04 0.03 -0.02 -0.04 2.98 2.99 1jnjA10 TYR 78 HD2 0.16 0.07 -0.18 -0.04 7.15 7.16 1jnjA10 TYR 78 HE2 0.14 0.04 -0.12 -0.04 6.85 6.86 1jnjA10 ALA 79 H 0.12 0.25 0.22 -0.55 8.40 8.44 1jnjA10 ALA 79 HA 0.16 -0.03 0.69 -0.75 4.34 4.41 1jnjA10 ALA 79 HB3 0.05 0.07 -0.18 -0.04 1.41 1.31 1jnjA10 CYS 80 H 0.04 0.73 0.11 -0.55 8.50 8.84 1jnjA10 CYS 80 HA -0.02 0.07 0.78 -0.75 4.58 4.66 1jnjA10 CYS 80 HB2 -0.01 0.08 0.17 -0.04 2.97 3.17 1jnjA10 CYS 80 HB3 -0.07 0.09 -0.04 -0.04 2.97 2.90 1jnjA10 ARG 81 H -0.05 0.56 0.14 -0.55 8.46 8.56 1jnjA10 ARG 81 HA -0.04 0.03 0.49 -0.75 4.34 4.06 1jnjA10 ARG 81 HB2 -0.04 0.05 0.05 -0.04 1.90 1.92 1jnjA10 ARG 81 HB3 -0.07 -0.25 0.10 -0.04 1.80 1.54 1jnjA10 ARG 81 HG2 -0.06 0.03 -0.34 -0.04 1.67 1.26 1jnjA10 ARG 81 HG3 -0.04 0.03 -0.15 -0.04 1.67 1.47 1jnjA10 ARG 81 HD2 -0.03 0.03 -0.09 -0.04 3.22 3.08 1jnjA10 ARG 81 HD3 -0.05 -0.18 -0.20 -0.04 3.22 2.76 1jnjA10 VAL 82 H -0.06 0.37 0.02 -0.55 8.24 8.02 1jnjA10 VAL 82 HA -0.15 0.15 0.68 -0.75 4.13 4.06 1jnjA10 VAL 82 HB -0.06 0.06 0.28 -0.04 2.12 2.36 1jnjA10 VAL 82 HG13 -0.12 -0.02 -0.05 -0.04 0.97 0.73 1jnjA10 VAL 82 HG23 -0.10 0.02 -0.15 -0.04 0.95 0.68 1jnjA10 ASN 83 H -0.09 0.57 0.05 -0.55 8.53 8.51 1jnjA10 ASN 83 HA -0.02 0.15 0.79 -0.75 4.76 4.92 1jnjA10 ASN 83 HB2 -0.03 -0.07 -0.18 -0.04 2.88 2.56 1jnjA10 ASN 83 HB3 -0.03 -0.03 0.11 -0.04 2.79 2.80 1jnjA10 ASN 83 HD21 -0.01 -0.11 -0.06 -0.04 7.03 6.81 1jnjA10 ASN 83 HD22 -0.02 0.03 -0.14 -0.04 7.74 7.57 1jnjA10 HIS 84 H 0.03 0.14 0.07 -0.55 8.41 8.10 1jnjA10 HIS 84 HA -0.07 0.10 0.63 -0.75 4.63 4.53 1jnjA10 HIS 84 HB2 -0.22 0.02 0.04 -0.04 3.26 3.07 1jnjA10 HIS 84 HB3 -0.06 -0.16 0.02 -0.04 3.20 2.96 1jnjA10 HIS 84 HD2 0.14 -0.01 -0.30 -0.04 6.97 6.76 1jnjA10 HIS 84 HE1 0.08 0.25 -0.35 -0.04 7.75 7.68 1jnjA10 VAL 85 H -0.14 0.50 0.14 -0.55 8.24 8.19 1jnjA10 VAL 85 HA -0.09 0.10 0.48 -0.75 4.13 3.86 1jnjA10 VAL 85 HB -0.04 0.08 0.12 -0.04 2.12 2.24 1jnjA10 VAL 85 HG13 -0.14 -0.04 0.09 -0.04 0.97 0.84 1jnjA10 VAL 85 HG23 -0.05 -0.02 0.02 -0.04 0.95 0.86 1jnjA10 THR 86 H -0.14 0.52 -0.18 -0.55 8.28 7.94 1jnjA10 THR 86 HA -0.12 0.06 0.55 -0.75 4.39 4.13 1jnjA10 THR 86 HB -0.75 -0.13 -0.61 -0.04 4.32 2.79 1jnjA10 THR 86 HG23 0.09 0.01 -0.32 -0.04 1.22 0.96 1jnjA10 LEU 87 H -0.03 0.15 -0.00 -0.55 8.37 7.94 1jnjA10 LEU 87 HA 0.00 0.04 0.66 -0.75 4.35 4.30 1jnjA10 LEU 87 HB2 0.01 -0.06 0.24 -0.04 1.64 1.80 1jnjA10 LEU 87 HB3 -0.01 0.16 0.08 -0.04 1.64 1.84 1jnjA10 LEU 87 HG 0.01 0.01 0.15 -0.04 1.64 1.76 1jnjA10 LEU 87 HD13 0.06 -0.00 0.02 -0.04 0.93 0.96 1jnjA10 LEU 87 HD23 -0.02 -0.04 0.11 -0.04 0.89 0.91 1jnjA10 SER 88 H -0.01 0.14 0.20 -0.55 8.46 8.25 1jnjA10 SER 88 HA -0.02 0.11 0.43 -0.75 4.49 4.26 1jnjA10 SER 88 HB2 -0.01 0.04 0.12 -0.04 3.95 4.06 1jnjA10 SER 88 HB3 -0.01 -0.02 0.06 -0.04 3.93 3.92 1jnjA10 GLN 89 H -0.01 0.12 -0.29 -0.55 8.47 7.74 1jnjA10 GLN 89 HA -0.01 0.16 0.54 -0.75 4.36 4.30 1jnjA10 GLN 89 HB2 -0.01 0.06 -0.05 -0.04 2.15 2.11 1jnjA10 GLN 89 HB3 -0.01 0.08 -0.14 -0.04 2.02 1.92 1jnjA10 GLN 89 HG2 -0.01 -0.11 -0.10 -0.04 2.40 2.14 1jnjA10 GLN 89 HG3 -0.01 -0.01 -0.17 -0.04 2.39 2.16 1jnjA10 GLN 89 HE21 -0.01 0.01 -0.10 -0.04 6.97 6.83 1jnjA10 GLN 89 HE22 -0.00 -0.00 -0.05 -0.04 7.69 7.59 1jnjA10 PRO 90 HA -0.02 0.15 0.53 -0.51 4.44 4.59 1jnjA10 PRO 90 HB2 -0.02 -0.02 -0.03 -0.04 2.28 2.16 1jnjA10 PRO 90 HB3 -0.02 0.03 0.02 -0.04 2.02 2.00 1jnjA10 PRO 90 HG2 -0.01 0.01 0.13 -0.04 2.03 2.12 1jnjA10 PRO 90 HG3 -0.02 0.04 0.05 -0.04 2.03 2.06 1jnjA10 PRO 90 HD2 -0.01 0.10 0.17 -0.04 3.68 3.90 1jnjA10 PRO 90 HD3 -0.01 0.16 0.09 -0.04 3.65 3.85 1jnjA10 LYS 91 H -0.03 0.61 0.43 -0.55 8.42 8.88 1jnjA10 LYS 91 HA -0.01 0.04 0.49 -0.75 4.32 4.08 1jnjA10 LYS 91 HB2 -0.01 0.04 0.17 -0.04 1.87 2.03 1jnjA10 LYS 91 HB3 -0.03 0.03 0.33 -0.04 1.79 2.09 1jnjA10 LYS 91 HG2 -0.01 -0.03 -0.20 -0.04 1.46 1.17 1jnjA10 LYS 91 HG3 -0.01 0.00 -0.01 -0.04 1.46 1.40 1jnjA10 LYS 91 HD2 -0.01 -0.01 0.05 -0.04 1.69 1.68 1jnjA10 LYS 91 HD3 -0.01 -0.01 0.00 -0.04 1.68 1.63 1jnjA10 LYS 91 HE2 -0.00 -0.01 0.03 -0.04 2.99 2.96 1jnjA10 LYS 91 HE3 -0.01 0.01 0.08 -0.04 2.99 3.03 1jnjA10 ILE 92 H -0.01 0.25 0.17 -0.55 8.25 8.11 1jnjA10 ILE 92 HA -0.02 0.11 0.54 -0.75 4.18 4.06 1jnjA10 ILE 92 HB -0.00 -0.01 0.15 -0.04 1.89 1.98 1jnjA10 ILE 92 HG12 -0.01 0.15 0.09 -0.04 1.49 1.67 1jnjA10 ILE 92 HG13 -0.01 -0.01 -0.02 -0.04 1.21 1.13 1jnjA10 ILE 92 HG23 -0.00 -0.01 -0.25 -0.04 0.93 0.62 1jnjA10 ILE 92 HD13 -0.02 -0.04 -0.23 -0.04 0.88 0.54 1jnjA10 VAL 93 H -0.01 0.59 0.27 -0.55 8.24 8.53 1jnjA10 VAL 93 HA 0.01 0.01 0.48 -0.75 4.13 3.88 1jnjA10 VAL 93 HB -0.01 0.01 0.21 -0.04 2.12 2.30 1jnjA10 VAL 93 HG13 0.02 -0.01 -0.07 -0.04 0.97 0.87 1jnjA10 VAL 93 HG23 -0.01 0.04 0.02 -0.04 0.95 0.96 1jnjA10 LYS 94 H 0.02 0.20 0.25 -0.55 8.42 8.33 1jnjA10 LYS 94 HA 0.08 0.00 0.52 -0.75 4.32 4.18 1jnjA10 LYS 94 HB2 0.02 0.07 0.08 -0.04 1.87 2.00 1jnjA10 LYS 94 HB3 0.01 -0.04 0.07 -0.04 1.79 1.79 1jnjA10 LYS 94 HG2 0.00 -0.02 -0.41 -0.04 1.46 0.99 1jnjA10 LYS 94 HG3 0.06 0.11 -0.04 -0.04 1.46 1.54 1jnjA10 LYS 94 HD2 -0.01 -0.03 -0.06 -0.04 1.69 1.55 1jnjA10 LYS 94 HD3 -0.02 -0.01 -0.10 -0.04 1.68 1.51 1jnjA10 LYS 94 HE2 0.00 -0.03 -0.04 -0.04 2.99 2.87 1jnjA10 LYS 94 HE3 0.02 0.05 -0.10 -0.04 2.99 2.92 1jnjA10 TRP 95 H 0.24 0.45 0.32 -0.55 7.97 8.44 1jnjA10 TRP 95 HA -0.03 0.09 0.69 -0.75 4.62 4.61 1jnjA10 TRP 95 HB2 -0.05 0.02 -0.05 -0.04 3.23 3.11 1jnjA10 TRP 95 HB3 -0.04 0.15 0.05 -0.04 3.23 3.35 1jnjA10 TRP 95 HD1 -0.05 0.14 -0.16 -0.04 7.22 7.11 1jnjA10 TRP 95 HE1 -0.06 -0.08 -0.13 -0.04 10.20 9.89 1jnjA10 TRP 95 HE3 -0.13 0.02 0.02 -0.04 7.59 7.45 1jnjA10 TRP 95 HZ2 -0.06 -0.09 0.03 -0.04 7.44 7.28 1jnjA10 TRP 95 HZ3 -0.19 0.03 -0.02 -0.04 7.13 6.91 1jnjA10 TRP 95 HH2 0.12 0.05 -0.01 -0.04 7.19 7.31 1jnjA10 ASP 96 H -0.21 0.24 0.01 -0.55 8.40 7.89 1jnjA10 ASP 96 HA -0.31 0.17 0.45 -0.75 4.63 4.19 1jnjA10 ASP 96 HB2 -0.11 0.04 -0.05 -0.04 2.71 2.54 1jnjA10 ASP 96 HB3 -0.15 0.01 0.03 -0.04 2.70 2.55 1jnjA10 ARG 97 H -1.87 0.11 -0.66 -0.55 8.46 5.49 1jnjA10 ARG 97 HA -1.55 -0.12 0.25 -0.75 4.34 2.17 1jnjA10 ARG 97 HB2 -0.78 0.01 -0.08 -0.04 1.90 1.00 1jnjA10 ARG 97 HB3 -0.37 0.18 0.02 -0.04 1.80 1.59 1jnjA10 ARG 97 HG2 -0.10 0.04 -0.18 -0.04 1.67 1.39 1jnjA10 ARG 97 HG3 -0.11 -0.15 -0.03 -0.04 1.67 1.35 1jnjA10 ARG 97 HD2 -0.09 0.04 -0.04 -0.04 3.22 3.09 1jnjA10 ARG 97 HD3 0.03 0.11 -0.03 -0.04 3.22 3.29 1jnjA10 ASP 98 H 0.01 0.02 -0.04 -0.55 8.40 7.84 1jnjA10 ASP 98 HA 0.02 0.15 0.41 -0.75 4.63 4.46 1jnjA10 ASP 98 HB2 0.32 -0.16 0.13 -0.04 2.71 2.96 1jnjA10 ASP 98 HB3 0.16 0.10 0.06 -0.04 2.70 2.98 1jnjA10 MET 99 H 0.27 -0.07 -0.14 -0.55 8.47 7.98 1jnjA10 MET 99 HA 0.08 0.25 0.12 -0.75 4.52 4.22 1jnjA10 MET 99 HB2 0.11 -0.00 0.06 -0.04 2.15 2.28 1jnjA10 MET 99 HB3 0.09 0.15 -0.01 -0.04 2.03 2.22 1jnjA10 MET 99 HG2 0.15 -0.06 -0.17 -0.04 2.63 2.51 1jnjA10 MET 99 HG3 0.19 -0.01 -0.20 -0.04 2.56 2.50 1jnjA10 MET 99 HE3 0.09 -0.00 -0.24 -0.04 2.10 1.91