============================================================================= 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 2.608 -0.019 9.363 -99.200 -91.000 HIS 14 0.900 5.862 13.357 10.678 -99.200 -91.000 PHE 23 1.000 8.789 8.480 2.775 -99.200 -91.000 TYR 27 0.840 4.575 -5.019 5.701 -99.200 -91.000 PHE 31 1.000 1.434 -9.951 -1.203 -99.200 -91.000 HIS 32 0.900 2.569 -18.625 -2.570 -99.200 -91.000 HIS 52 0.900 7.390 -0.286 -5.335 -99.200 -91.000 PHE 57 1.000 11.280 -15.908 0.243 -99.200 -91.000 TRP 61 1.040 5.152 -21.390 5.411 -99.200 -91.000 TRP6 61 1.020 2.878 -21.824 4.805 -99.200 -91.000 PHE 63 1.000 6.741 -13.954 -3.119 -99.200 -91.000 TYR 64 0.840 7.268 -9.654 4.172 -99.200 -91.000 TYR 67 0.840 3.512 -2.877 -2.223 -99.200 -91.000 TYR 68 0.840 9.446 2.332 1.475 -99.200 -91.000 PHE 71 1.000 0.888 11.535 3.981 -99.200 -91.000 TYR 79 0.840 -1.188 11.740 -1.041 -99.200 -91.000 HIS 85 0.900 -1.943 -12.326 -4.439 -99.200 -91.000 TRP 96 1.040 -2.983 7.442 5.702 -99.200 -91.000 TRP6 96 1.020 -2.837 9.781 5.224 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jnjA17 MET 0 HA 0.04 -0.08 0.20 -0.75 4.52 3.93 1jnjA17 MET 0 HB2 0.04 0.02 0.04 -0.04 2.15 2.20 1jnjA17 MET 0 HB3 0.04 -0.08 -0.03 -0.04 2.03 1.92 1jnjA17 MET 0 HG2 0.03 -0.00 0.03 -0.04 2.63 2.65 1jnjA17 MET 0 HG3 0.03 0.01 0.04 -0.04 2.56 2.59 1jnjA17 MET 0 HE3 0.02 0.00 0.01 -0.04 2.10 2.09 1jnjA17 ILE 1 H 0.06 0.13 -0.03 -0.55 8.25 7.86 1jnjA17 ILE 1 HA 0.06 0.21 0.66 -0.75 4.18 4.35 1jnjA17 ILE 1 HB 0.11 -0.03 0.14 -0.04 1.89 2.06 1jnjA17 ILE 1 HG12 0.02 -0.01 -0.02 -0.04 1.49 1.43 1jnjA17 ILE 1 HG13 0.03 0.16 -0.22 -0.04 1.21 1.14 1jnjA17 ILE 1 HG23 -0.15 0.01 0.06 -0.04 0.93 0.80 1jnjA17 ILE 1 HD13 0.05 -0.02 -0.10 -0.04 0.88 0.76 1jnjA17 GLN 2 H 0.07 0.18 -0.34 -0.55 8.47 7.84 1jnjA17 GLN 2 HA 0.16 0.17 0.62 -0.75 4.36 4.56 1jnjA17 GLN 2 HB2 0.06 0.01 0.10 -0.04 2.15 2.28 1jnjA17 GLN 2 HB3 0.09 0.03 0.10 -0.04 2.02 2.19 1jnjA17 GLN 2 HG2 0.08 0.05 -0.04 -0.04 2.40 2.44 1jnjA17 GLN 2 HG3 0.06 -0.16 -0.04 -0.04 2.39 2.22 1jnjA17 GLN 2 HE21 0.06 0.04 0.03 -0.04 6.97 7.06 1jnjA17 GLN 2 HE22 0.04 0.00 0.03 -0.04 7.69 7.71 1jnjA17 ARG 3 H 0.14 0.45 -0.29 -0.55 8.46 8.20 1jnjA17 ARG 3 HA 0.03 -0.02 0.27 -0.75 4.34 3.87 1jnjA17 ARG 3 HB2 0.12 -0.06 0.11 -0.04 1.90 2.02 1jnjA17 ARG 3 HB3 0.01 0.23 -0.02 -0.04 1.80 1.98 1jnjA17 ARG 3 HG2 -0.00 -0.03 -0.03 -0.04 1.67 1.57 1jnjA17 ARG 3 HG3 0.03 -0.08 -0.11 -0.04 1.67 1.46 1jnjA17 ARG 3 HD2 -0.12 -0.06 -0.04 -0.04 3.22 2.96 1jnjA17 ARG 3 HD3 -0.00 0.18 -0.07 -0.04 3.22 3.29 1jnjA17 THR 4 H 0.01 0.08 0.17 -0.55 8.28 7.99 1jnjA17 THR 4 HA -0.00 0.08 0.37 -0.75 4.39 4.08 1jnjA17 THR 4 HB 0.00 -0.05 0.05 -0.04 4.32 4.29 1jnjA17 THR 4 HG23 0.00 0.01 -0.06 -0.04 1.22 1.13 1jnjA17 PRO 5 HA 0.24 0.11 0.52 -0.51 4.44 4.79 1jnjA17 PRO 5 HB2 -0.01 0.01 -0.02 -0.04 2.28 2.22 1jnjA17 PRO 5 HB3 -0.15 -0.01 0.06 -0.04 2.02 1.88 1jnjA17 PRO 5 HG2 -0.03 0.05 0.16 -0.04 2.03 2.17 1jnjA17 PRO 5 HG3 -0.06 -0.06 0.08 -0.04 2.03 1.95 1jnjA17 PRO 5 HD2 -0.01 0.08 0.21 -0.04 3.68 3.92 1jnjA17 PRO 5 HD3 -0.11 0.15 0.19 -0.04 3.65 3.85 1jnjA17 LYS 6 H 0.04 0.64 0.43 -0.55 8.42 8.97 1jnjA17 LYS 6 HA -0.03 0.06 0.73 -0.75 4.32 4.32 1jnjA17 LYS 6 HB2 -0.05 0.04 0.09 -0.04 1.87 1.92 1jnjA17 LYS 6 HB3 -0.10 -0.07 0.07 -0.04 1.79 1.65 1jnjA17 LYS 6 HG2 -0.08 0.06 -0.24 -0.04 1.46 1.17 1jnjA17 LYS 6 HG3 -0.05 0.01 0.02 -0.04 1.46 1.39 1jnjA17 LYS 6 HD2 -0.06 0.00 -0.03 -0.04 1.69 1.56 1jnjA17 LYS 6 HD3 -0.10 -0.06 -0.10 -0.04 1.68 1.39 1jnjA17 LYS 6 HE2 -0.04 -0.03 -0.06 -0.04 2.99 2.82 1jnjA17 LYS 6 HE3 -0.05 0.02 -0.12 -0.04 2.99 2.81 1jnjA17 ILE 7 H -0.05 0.21 0.17 -0.55 8.25 8.03 1jnjA17 ILE 7 HA -0.09 0.14 0.72 -0.75 4.18 4.20 1jnjA17 ILE 7 HB -0.05 -0.01 0.14 -0.04 1.89 1.93 1jnjA17 ILE 7 HG12 -0.04 0.00 -0.07 -0.04 1.49 1.33 1jnjA17 ILE 7 HG13 -0.03 -0.04 -0.33 -0.04 1.21 0.77 1jnjA17 ILE 7 HG23 -0.06 -0.01 -0.12 -0.04 0.93 0.70 1jnjA17 ILE 7 HD13 -0.03 0.01 0.04 -0.04 0.88 0.86 1jnjA17 GLN 8 H -0.18 0.75 0.20 -0.55 8.47 8.69 1jnjA17 GLN 8 HA -0.14 0.10 0.70 -0.75 4.36 4.26 1jnjA17 GLN 8 HB2 -0.14 -0.01 0.05 -0.04 2.15 2.01 1jnjA17 GLN 8 HB3 -0.06 0.05 -0.07 -0.04 2.02 1.89 1jnjA17 GLN 8 HG2 -0.11 -0.01 0.11 -0.04 2.40 2.35 1jnjA17 GLN 8 HG3 0.14 -0.04 -0.05 -0.04 2.39 2.40 1jnjA17 GLN 8 HE21 -1.31 -0.12 -0.43 -0.04 6.97 5.06 1jnjA17 GLN 8 HE22 -0.61 0.02 -0.12 -0.04 7.69 6.93 1jnjA17 VAL 9 H -0.14 0.15 0.04 -0.55 8.24 7.74 1jnjA17 VAL 9 HA -0.24 0.10 0.76 -0.75 4.13 4.00 1jnjA17 VAL 9 HB 0.07 -0.00 0.08 -0.04 2.12 2.22 1jnjA17 VAL 9 HG13 0.07 -0.00 -0.17 -0.04 0.97 0.83 1jnjA17 VAL 9 HG23 -0.01 0.00 -0.04 -0.04 0.95 0.86 1jnjA17 TYR 10 H -0.16 0.57 0.41 -0.55 8.29 8.55 1jnjA17 TYR 10 HA 0.09 0.18 0.85 -0.75 4.56 4.92 1jnjA17 TYR 10 HB2 0.01 -0.07 0.02 -0.04 3.06 2.98 1jnjA17 TYR 10 HB3 0.03 0.02 0.05 -0.04 2.98 3.03 1jnjA17 TYR 10 HD2 0.03 -0.02 -0.02 -0.04 7.15 7.10 1jnjA17 TYR 10 HE2 0.07 -0.06 -0.04 -0.04 6.85 6.78 1jnjA17 SER 11 H 0.24 0.26 0.12 -0.55 8.46 8.53 1jnjA17 SER 11 HA 0.01 0.07 0.92 -0.75 4.49 4.74 1jnjA17 SER 11 HB2 0.31 -0.03 -0.06 -0.04 3.95 4.13 1jnjA17 SER 11 HB3 0.42 0.02 0.15 -0.04 3.93 4.48 1jnjA17 ARG 12 H 0.12 0.52 0.28 -0.55 8.46 8.84 1jnjA17 ARG 12 HA -0.06 0.06 0.55 -0.75 4.34 4.13 1jnjA17 ARG 12 HB2 0.12 -0.08 0.23 -0.04 1.90 2.14 1jnjA17 ARG 12 HB3 -0.19 0.01 0.02 -0.04 1.80 1.61 1jnjA17 ARG 12 HG2 0.05 0.01 0.01 -0.04 1.67 1.69 1jnjA17 ARG 12 HG3 0.06 -0.02 -0.00 -0.04 1.67 1.66 1jnjA17 ARG 12 HD2 -0.10 0.01 0.01 -0.04 3.22 3.09 1jnjA17 ARG 12 HD3 -0.09 0.01 0.00 -0.04 3.22 3.11 1jnjA17 HIS 13 H 0.20 0.06 0.05 -0.55 8.41 8.17 1jnjA17 HIS 13 HA 0.11 0.26 0.69 -0.75 4.63 4.93 1jnjA17 HIS 13 HB2 0.07 -0.13 -0.02 -0.04 3.26 3.14 1jnjA17 HIS 13 HB3 0.08 0.10 -0.08 -0.04 3.20 3.26 1jnjA17 HIS 13 HD2 0.03 -0.16 -0.03 -0.04 6.97 6.76 1jnjA17 HIS 13 HE1 0.02 -0.01 -0.05 -0.04 7.75 7.67 1jnjA17 PRO 14 HA 0.36 0.21 0.39 -0.51 4.44 4.88 1jnjA17 PRO 14 HB2 0.13 -0.03 0.12 -0.04 2.28 2.47 1jnjA17 PRO 14 HB3 0.15 0.04 0.02 -0.04 2.02 2.19 1jnjA17 PRO 14 HG2 0.14 0.09 0.04 -0.04 2.03 2.25 1jnjA17 PRO 14 HG3 0.11 0.02 0.06 -0.04 2.03 2.18 1jnjA17 PRO 14 HD2 0.22 0.10 0.05 -0.04 3.68 4.01 1jnjA17 PRO 14 HD3 0.15 0.17 0.12 -0.04 3.65 4.05 1jnjA17 ALA 15 H 0.54 0.39 -0.51 -0.55 8.40 8.28 1jnjA17 ALA 15 HA 0.48 -0.05 0.28 -0.75 4.34 4.30 1jnjA17 ALA 15 HB3 0.41 0.04 0.03 -0.04 1.41 1.84 1jnjA17 GLU 16 H 0.02 0.18 -0.03 -0.55 8.60 8.22 1jnjA17 GLU 16 HA 0.03 0.08 0.58 -0.75 4.29 4.23 1jnjA17 GLU 16 HB2 -0.14 0.09 0.06 -0.04 2.09 2.06 1jnjA17 GLU 16 HB3 -0.07 0.02 0.04 -0.04 1.99 1.94 1jnjA17 GLU 16 HG2 0.02 0.15 -0.12 -0.04 2.34 2.35 1jnjA17 GLU 16 HG3 0.01 -0.16 -0.53 -0.04 2.34 1.62 1jnjA17 ASN 17 H 0.03 0.12 0.08 -0.55 8.53 8.21 1jnjA17 ASN 17 HA 0.01 0.11 0.27 -0.75 4.76 4.40 1jnjA17 ASN 17 HB2 0.03 -0.20 0.18 -0.04 2.88 2.85 1jnjA17 ASN 17 HB3 0.05 0.13 0.20 -0.04 2.79 3.13 1jnjA17 ASN 17 HD21 0.03 0.02 0.12 -0.04 7.03 7.16 1jnjA17 ASN 17 HD22 0.01 0.02 0.05 -0.04 7.74 7.78 1jnjA17 GLY 18 H -0.00 0.08 -0.11 -0.55 8.43 7.85 1jnjA17 GLY 18 HA2 -0.01 -0.03 0.33 -0.51 4.01 3.79 1jnjA17 GLY 18 HA3 -0.02 0.10 0.39 -0.51 4.01 3.97 1jnjA17 LYS 19 H -0.06 0.55 -0.29 -0.55 8.42 8.06 1jnjA17 LYS 19 HA -0.08 -0.00 0.57 -0.75 4.32 4.06 1jnjA17 LYS 19 HB2 -0.07 -0.04 0.06 -0.04 1.87 1.77 1jnjA17 LYS 19 HB3 -0.12 0.04 0.01 -0.04 1.79 1.68 1jnjA17 LYS 19 HG2 -0.10 0.21 -0.12 -0.04 1.46 1.41 1jnjA17 LYS 19 HG3 -0.06 -0.07 0.04 -0.04 1.46 1.33 1jnjA17 LYS 19 HD2 -0.06 -0.02 -0.01 -0.04 1.69 1.56 1jnjA17 LYS 19 HD3 -0.06 -0.04 -0.01 -0.04 1.68 1.52 1jnjA17 LYS 19 HE2 -0.13 -0.02 -0.05 -0.04 2.99 2.75 1jnjA17 LYS 19 HE3 -0.17 0.09 -0.07 -0.04 2.99 2.80 1jnjA17 SER 20 H -0.11 0.10 0.16 -0.55 8.46 8.07 1jnjA17 SER 20 HA -0.26 -0.00 0.14 -0.75 4.49 3.61 1jnjA17 SER 20 HB2 -0.20 0.08 -0.05 -0.04 3.95 3.74 1jnjA17 SER 20 HB3 -0.13 -0.02 0.09 -0.04 3.93 3.82 1jnjA17 ASN 21 H -0.57 0.48 0.03 -0.55 8.53 7.93 1jnjA17 ASN 21 HA -0.07 0.16 0.71 -0.75 4.76 4.81 1jnjA17 ASN 21 HB2 -1.44 0.11 0.18 -0.04 2.88 1.68 1jnjA17 ASN 21 HB3 -0.05 -0.18 0.21 -0.04 2.79 2.74 1jnjA17 ASN 21 HD21 -0.86 0.08 0.15 -0.04 7.03 6.36 1jnjA17 ASN 21 HD22 -0.28 0.45 0.17 -0.04 7.74 8.03 1jnjA17 PHE 22 H 0.20 0.13 0.16 -0.55 8.34 8.28 1jnjA17 PHE 22 HA 0.10 0.07 0.51 -0.75 4.62 4.55 1jnjA17 PHE 22 HB2 0.06 -0.01 -0.14 -0.04 3.15 3.03 1jnjA17 PHE 22 HB3 0.06 -0.03 -0.02 -0.04 3.06 3.02 1jnjA17 PHE 22 HD2 0.10 0.08 -0.11 -0.04 7.28 7.31 1jnjA17 PHE 22 HE2 0.15 0.03 -0.27 -0.04 7.38 7.25 1jnjA17 PHE 22 HZ 0.11 -0.01 -0.05 -0.04 7.32 7.32 1jnjA17 LEU 23 H 0.17 0.60 0.42 -0.55 8.37 9.02 1jnjA17 LEU 23 HA -0.33 0.22 0.91 -0.75 4.35 4.40 1jnjA17 LEU 23 HB2 -1.11 -0.03 0.12 -0.04 1.64 0.58 1jnjA17 LEU 23 HB3 -0.20 -0.03 0.25 -0.04 1.64 1.62 1jnjA17 LEU 23 HG -0.29 -0.02 -0.12 -0.04 1.64 1.16 1jnjA17 LEU 23 HD13 -1.57 0.06 0.04 -0.04 0.93 -0.58 1jnjA17 LEU 23 HD23 -0.39 -0.01 -0.07 -0.04 0.89 0.38 1jnjA17 ASN 24 H -0.06 0.62 0.23 -0.55 8.53 8.78 1jnjA17 ASN 24 HA 0.23 0.11 0.80 -0.75 4.76 5.15 1jnjA17 ASN 24 HB2 0.24 0.01 0.14 -0.04 2.88 3.22 1jnjA17 ASN 24 HB3 0.21 -0.01 0.03 -0.04 2.79 2.98 1jnjA17 ASN 24 HD21 0.14 0.07 -0.42 -0.04 7.03 6.78 1jnjA17 ASN 24 HD22 0.13 0.01 -0.35 -0.04 7.74 7.49 1jnjA17 CYS 25 H 0.13 0.38 0.07 -0.55 8.50 8.53 1jnjA17 CYS 25 HA -0.02 0.06 0.62 -0.75 4.58 4.48 1jnjA17 CYS 25 HB2 -0.01 0.09 0.21 -0.04 2.97 3.22 1jnjA17 CYS 25 HB3 -0.05 0.05 0.04 -0.04 2.97 2.98 1jnjA17 TYR 26 H 0.02 0.46 0.12 -0.55 8.29 8.34 1jnjA17 TYR 26 HA 0.22 -0.01 0.67 -0.75 4.56 4.69 1jnjA17 TYR 26 HB2 0.15 -0.07 0.07 -0.04 3.06 3.17 1jnjA17 TYR 26 HB3 -0.11 0.24 0.21 -0.04 2.98 3.29 1jnjA17 TYR 26 HD2 0.16 0.05 -0.04 -0.04 7.15 7.29 1jnjA17 TYR 26 HE2 -0.09 -0.04 -0.14 -0.04 6.85 6.54 1jnjA17 VAL 27 H 0.39 0.42 0.37 -0.55 8.24 8.87 1jnjA17 VAL 27 HA -0.09 0.22 0.92 -0.75 4.13 4.42 1jnjA17 VAL 27 HB 0.51 -0.03 0.06 -0.04 2.12 2.62 1jnjA17 VAL 27 HG13 0.11 -0.00 -0.11 -0.04 0.97 0.93 1jnjA17 VAL 27 HG23 -0.01 0.04 -0.16 -0.04 0.95 0.78 1jnjA17 SER 28 H -0.09 0.71 0.31 -0.55 8.46 8.84 1jnjA17 SER 28 HA -0.19 0.16 0.67 -0.75 4.49 4.38 1jnjA17 SER 28 HB2 -0.46 -0.10 0.12 -0.04 3.95 3.47 1jnjA17 SER 28 HB3 -0.82 0.04 -0.22 -0.04 3.93 2.89 1jnjA17 GLY 29 H -0.16 0.11 0.11 -0.55 8.43 7.95 1jnjA17 GLY 29 HA2 -0.12 -0.00 0.42 -0.51 4.01 3.80 1jnjA17 GLY 29 HA3 -0.09 0.09 0.54 -0.51 4.01 4.05 1jnjA17 PHE 30 H -0.08 0.03 -0.75 -0.55 8.34 6.98 1jnjA17 PHE 30 HA -0.10 0.10 -0.01 -0.75 4.62 3.86 1jnjA17 PHE 30 HB2 -0.75 0.03 -0.02 -0.04 3.15 2.38 1jnjA17 PHE 30 HB3 -0.22 -0.09 -0.26 -0.04 3.06 2.45 1jnjA17 PHE 30 HD2 0.06 0.07 -0.23 -0.04 7.28 7.15 1jnjA17 PHE 30 HE2 0.27 0.01 -0.31 -0.04 7.38 7.31 1jnjA17 PHE 30 HZ 0.25 -0.10 -0.19 -0.04 7.32 7.24 1jnjA17 HIS 31 H 0.16 0.38 0.15 -0.55 8.41 8.55 1jnjA17 HIS 31 HA 0.14 0.06 0.34 -0.75 4.63 4.42 1jnjA17 HIS 31 HB2 0.17 0.16 -0.06 -0.04 3.26 3.48 1jnjA17 HIS 31 HB3 0.11 -0.04 -0.16 -0.04 3.20 3.07 1jnjA17 HIS 31 HD2 0.24 0.11 -0.10 -0.04 6.97 7.18 1jnjA17 HIS 31 HE1 0.04 -0.04 -0.02 -0.04 7.75 7.69 1jnjA17 PRO 32 HA -0.99 0.15 0.26 -0.51 4.44 3.35 1jnjA17 PRO 32 HB2 -0.42 -0.12 0.19 -0.04 2.28 1.89 1jnjA17 PRO 32 HB3 -0.53 0.11 0.10 -0.04 2.02 1.66 1jnjA17 PRO 32 HG2 -0.13 -0.09 0.03 -0.04 2.03 1.80 1jnjA17 PRO 32 HG3 -0.07 0.07 0.09 -0.04 2.03 2.08 1jnjA17 PRO 32 HD2 0.15 0.02 0.20 -0.04 3.68 4.01 1jnjA17 PRO 32 HD3 0.20 0.23 0.31 -0.04 3.65 4.35 1jnjA17 SER 33 H -0.42 0.13 0.11 -0.55 8.46 7.73 1jnjA17 SER 33 HA -0.02 0.12 0.12 -0.75 4.49 3.96 1jnjA17 SER 33 HB2 0.16 0.03 -0.01 -0.04 3.95 4.09 1jnjA17 SER 33 HB3 -0.36 0.02 0.06 -0.04 3.93 3.61 1jnjA17 ASP 34 H -0.09 0.04 -0.05 -0.55 8.40 7.76 1jnjA17 ASP 34 HA 0.03 0.10 0.31 -0.75 4.63 4.31 1jnjA17 ASP 34 HB2 -0.04 -0.00 0.07 -0.04 2.71 2.69 1jnjA17 ASP 34 HB3 -0.11 -0.03 0.16 -0.04 2.70 2.67 1jnjA17 ILE 35 H 0.09 0.36 0.36 -0.55 8.25 8.51 1jnjA17 ILE 35 HA -0.06 0.20 0.80 -0.75 4.18 4.37 1jnjA17 ILE 35 HB -0.09 0.00 -0.16 -0.04 1.89 1.59 1jnjA17 ILE 35 HG12 -0.05 0.01 -0.38 -0.04 1.49 1.04 1jnjA17 ILE 35 HG13 -0.12 -0.03 -0.43 -0.04 1.21 0.59 1jnjA17 ILE 35 HG23 0.15 0.05 -0.11 -0.04 0.93 0.97 1jnjA17 ILE 35 HD13 -0.67 -0.00 -0.13 -0.04 0.88 0.04 1jnjA17 GLU 36 H -0.03 0.57 0.07 -0.55 8.60 8.67 1jnjA17 GLU 36 HA 0.06 0.12 0.77 -0.75 4.29 4.48 1jnjA17 GLU 36 HB2 -0.02 -0.03 0.01 -0.04 2.09 2.02 1jnjA17 GLU 36 HB3 0.01 -0.03 -0.03 -0.04 1.99 1.89 1jnjA17 GLU 36 HG2 0.01 0.02 -0.28 -0.04 2.34 2.05 1jnjA17 GLU 36 HG3 -0.02 0.16 -0.11 -0.04 2.34 2.33 1jnjA17 VAL 37 H 0.02 0.21 -0.05 -0.55 8.24 7.87 1jnjA17 VAL 37 HA -0.14 0.25 0.60 -0.75 4.13 4.09 1jnjA17 VAL 37 HB -0.70 -0.06 0.06 -0.04 2.12 1.38 1jnjA17 VAL 37 HG13 -0.55 0.06 -0.05 -0.04 0.97 0.39 1jnjA17 VAL 37 HG23 -0.37 0.01 -0.27 -0.04 0.95 0.29 1jnjA17 ASP 38 H -0.04 0.14 -0.02 -0.55 8.40 7.93 1jnjA17 ASP 38 HA 0.03 0.13 0.76 -0.75 4.63 4.79 1jnjA17 ASP 38 HB2 -0.01 -0.03 0.04 -0.04 2.71 2.67 1jnjA17 ASP 38 HB3 0.01 0.05 -0.04 -0.04 2.70 2.68 1jnjA17 LEU 39 H 0.04 0.22 0.20 -0.55 8.37 8.28 1jnjA17 LEU 39 HA 0.03 0.27 0.95 -0.75 4.35 4.84 1jnjA17 LEU 39 HB2 0.08 -0.02 0.13 -0.04 1.64 1.79 1jnjA17 LEU 39 HB3 0.11 -0.01 0.08 -0.04 1.64 1.77 1jnjA17 LEU 39 HG 0.01 0.05 -0.00 -0.04 1.64 1.65 1jnjA17 LEU 39 HD13 0.04 0.02 -0.11 -0.04 0.93 0.85 1jnjA17 LEU 39 HD23 0.08 0.02 -0.02 -0.04 0.89 0.93 1jnjA17 LEU 40 H 0.04 0.67 0.29 -0.55 8.37 8.82 1jnjA17 LEU 40 HA -0.03 0.17 0.81 -0.75 4.35 4.54 1jnjA17 LEU 40 HB2 -0.00 0.02 -0.53 -0.04 1.64 1.08 1jnjA17 LEU 40 HB3 -0.01 0.00 -0.07 -0.04 1.64 1.53 1jnjA17 LEU 40 HG -0.01 -0.00 -0.20 -0.04 1.64 1.38 1jnjA17 LEU 40 HD13 -0.03 0.01 -0.33 -0.04 0.93 0.54 1jnjA17 LEU 40 HD23 -0.01 -0.01 -0.31 -0.04 0.89 0.52 1jnjA17 LYS 41 H -0.15 0.50 0.26 -0.55 8.42 8.48 1jnjA17 LYS 41 HA -0.26 0.21 0.83 -0.75 4.32 4.34 1jnjA17 LYS 41 HB2 -0.23 -0.13 0.27 -0.04 1.87 1.75 1jnjA17 LYS 41 HB3 -0.36 0.04 0.27 -0.04 1.79 1.71 1jnjA17 LYS 41 HG2 -1.69 0.03 -0.01 -0.04 1.46 -0.25 1jnjA17 LYS 41 HG3 -0.94 -0.06 -0.05 -0.04 1.46 0.36 1jnjA17 LYS 41 HD2 -0.23 -0.02 -0.06 -0.04 1.69 1.33 1jnjA17 LYS 41 HD3 -0.20 0.15 0.02 -0.04 1.68 1.61 1jnjA17 LYS 41 HE2 -0.06 0.02 -0.02 -0.04 2.99 2.88 1jnjA17 LYS 41 HE3 -0.14 -0.07 0.05 -0.04 2.99 2.80 1jnjA17 ASN 42 H -0.11 0.07 0.22 -0.55 8.53 8.16 1jnjA17 ASN 42 HA -0.03 0.14 0.55 -0.75 4.76 4.67 1jnjA17 ASN 42 HB2 -0.02 0.06 0.09 -0.04 2.88 2.98 1jnjA17 ASN 42 HB3 -0.02 0.01 0.20 -0.04 2.79 2.94 1jnjA17 ASN 42 HD21 -0.07 -0.03 0.17 -0.04 7.03 7.05 1jnjA17 ASN 42 HD22 -0.04 0.06 0.01 -0.04 7.74 7.72 1jnjA17 GLY 43 H -0.06 -0.10 -0.11 -0.55 8.43 7.61 1jnjA17 GLY 43 HA2 -0.03 0.13 0.17 -0.51 4.01 3.77 1jnjA17 GLY 43 HA3 -0.02 0.08 0.36 -0.51 4.01 3.92 1jnjA17 GLU 44 H -0.07 0.05 0.04 -0.55 8.60 8.07 1jnjA17 GLU 44 HA -0.03 0.19 0.74 -0.75 4.29 4.44 1jnjA17 GLU 44 HB2 -0.04 0.08 -0.07 -0.04 2.09 2.02 1jnjA17 GLU 44 HB3 -0.07 -0.11 0.09 -0.04 1.99 1.86 1jnjA17 GLU 44 HG2 -0.03 0.06 -0.24 -0.04 2.34 2.09 1jnjA17 GLU 44 HG3 -0.02 0.05 0.07 -0.04 2.34 2.40 1jnjA17 ARG 45 H -0.02 0.19 0.12 -0.55 8.46 8.20 1jnjA17 ARG 45 HA -0.01 0.22 0.82 -0.75 4.34 4.62 1jnjA17 ARG 45 HB2 -0.01 -0.01 -0.02 -0.04 1.90 1.83 1jnjA17 ARG 45 HB3 -0.00 -0.01 0.07 -0.04 1.80 1.81 1jnjA17 ARG 45 HG2 0.01 0.05 -0.21 -0.04 1.67 1.48 1jnjA17 ARG 45 HG3 0.01 0.07 0.02 -0.04 1.67 1.73 1jnjA17 ARG 45 HD2 0.01 -0.01 -0.06 -0.04 3.22 3.12 1jnjA17 ARG 45 HD3 0.01 0.00 -0.05 -0.04 3.22 3.15 1jnjA17 ILE 46 H 0.02 0.65 0.28 -0.55 8.25 8.65 1jnjA17 ILE 46 HA 0.03 0.01 0.45 -0.75 4.18 3.92 1jnjA17 ILE 46 HB 0.07 0.06 0.09 -0.04 1.89 2.07 1jnjA17 ILE 46 HG12 0.07 -0.01 -0.15 -0.04 1.49 1.36 1jnjA17 ILE 46 HG13 0.00 0.06 -0.16 -0.04 1.21 1.07 1jnjA17 ILE 46 HG23 0.08 -0.02 -0.27 -0.04 0.93 0.68 1jnjA17 ILE 46 HD13 0.19 -0.03 -0.21 -0.04 0.88 0.78 1jnjA17 GLU 47 H 0.02 0.13 0.19 -0.55 8.60 8.39 1jnjA17 GLU 47 HA 0.01 0.16 0.58 -0.75 4.29 4.29 1jnjA17 GLU 47 HB2 0.00 -0.04 0.13 -0.04 2.09 2.15 1jnjA17 GLU 47 HB3 -0.00 0.03 0.05 -0.04 1.99 2.03 1jnjA17 GLU 47 HG2 0.01 0.03 -0.05 -0.04 2.34 2.28 1jnjA17 GLU 47 HG3 0.01 0.05 0.05 -0.04 2.34 2.41 1jnjA17 LYS 48 H 0.01 0.03 0.02 -0.55 8.42 7.92 1jnjA17 LYS 48 HA -0.01 0.16 0.47 -0.75 4.32 4.19 1jnjA17 LYS 48 HB2 -0.00 -0.01 0.12 -0.04 1.87 1.94 1jnjA17 LYS 48 HB3 -0.01 -0.04 0.21 -0.04 1.79 1.92 1jnjA17 LYS 48 HG2 -0.00 0.05 0.01 -0.04 1.46 1.47 1jnjA17 LYS 48 HG3 -0.00 0.01 0.04 -0.04 1.46 1.47 1jnjA17 LYS 48 HD2 -0.01 -0.09 0.06 -0.04 1.69 1.61 1jnjA17 LYS 48 HD3 0.01 0.04 -0.30 -0.04 1.68 1.40 1jnjA17 LYS 48 HE2 0.10 0.00 -0.01 -0.04 2.99 3.03 1jnjA17 LYS 48 HE3 0.03 0.03 -0.03 -0.04 2.99 2.97 1jnjA17 VAL 49 H -0.02 0.61 0.08 -0.55 8.24 8.37 1jnjA17 VAL 49 HA 0.06 0.12 0.68 -0.75 4.13 4.24 1jnjA17 VAL 49 HB 0.16 0.01 0.06 -0.04 2.12 2.31 1jnjA17 VAL 49 HG13 0.24 0.01 -0.30 -0.04 0.97 0.89 1jnjA17 VAL 49 HG23 0.10 -0.00 -0.27 -0.04 0.95 0.74 1jnjA17 GLU 50 H -0.05 0.62 0.25 -0.55 8.60 8.87 1jnjA17 GLU 50 HA -0.15 0.05 0.74 -0.75 4.29 4.18 1jnjA17 GLU 50 HB2 -0.02 -0.04 0.11 -0.04 2.09 2.10 1jnjA17 GLU 50 HB3 -0.48 0.03 0.17 -0.04 1.99 1.67 1jnjA17 GLU 50 HG2 -0.19 0.08 -0.09 -0.04 2.34 2.09 1jnjA17 GLU 50 HG3 -0.05 -0.01 0.09 -0.04 2.34 2.32 1jnjA17 HIS 51 H -0.06 0.16 0.24 -0.55 8.41 8.21 1jnjA17 HIS 51 HA -0.08 0.26 0.94 -0.75 4.63 5.00 1jnjA17 HIS 51 HB2 -0.02 0.04 0.15 -0.04 3.26 3.40 1jnjA17 HIS 51 HB3 -0.02 -0.24 0.18 -0.04 3.20 3.07 1jnjA17 HIS 51 HD2 0.01 -0.06 -0.65 -0.04 6.97 6.22 1jnjA17 HIS 51 HE1 0.16 0.00 0.02 -0.04 7.75 7.88 1jnjA17 SER 52 H 0.12 0.50 0.36 -0.55 8.46 8.89 1jnjA17 SER 52 HA 0.16 0.18 0.66 -0.75 4.49 4.73 1jnjA17 SER 52 HB2 0.15 0.01 0.22 -0.04 3.95 4.30 1jnjA17 SER 52 HB3 0.04 -0.17 0.20 -0.04 3.93 3.97 1jnjA17 ASP 53 H 0.08 0.01 -0.09 -0.55 8.40 7.86 1jnjA17 ASP 53 HA 0.07 -0.00 0.28 -0.75 4.63 4.23 1jnjA17 ASP 53 HB2 0.04 0.18 -0.03 -0.04 2.71 2.85 1jnjA17 ASP 53 HB3 0.04 0.00 0.16 -0.04 2.70 2.87 1jnjA17 LEU 54 H -0.02 -0.11 -0.11 -0.55 8.37 7.58 1jnjA17 LEU 54 HA -0.08 0.11 0.43 -0.75 4.35 4.05 1jnjA17 LEU 54 HB2 0.03 -0.06 -0.21 -0.04 1.64 1.35 1jnjA17 LEU 54 HB3 -0.03 0.10 0.15 -0.04 1.64 1.82 1jnjA17 LEU 54 HG 0.03 -0.02 -0.05 -0.04 1.64 1.56 1jnjA17 LEU 54 HD13 -0.78 0.01 -0.20 -0.04 0.93 -0.07 1jnjA17 LEU 54 HD23 0.20 0.03 -0.10 -0.04 0.89 0.98 1jnjA17 SER 55 H -0.25 0.59 0.19 -0.55 8.46 8.44 1jnjA17 SER 55 HA -0.23 0.15 0.69 -0.75 4.49 4.34 1jnjA17 SER 55 HB2 -0.12 0.13 -0.01 -0.04 3.95 3.90 1jnjA17 SER 55 HB3 -0.23 -0.04 0.11 -0.04 3.93 3.74 1jnjA17 PHE 56 H -0.18 0.26 0.03 -0.55 8.34 7.90 1jnjA17 PHE 56 HA -0.80 -0.05 0.52 -0.75 4.62 3.53 1jnjA17 PHE 56 HB2 -0.53 0.30 0.15 -0.04 3.15 3.03 1jnjA17 PHE 56 HB3 -1.26 -0.06 0.07 -0.04 3.06 1.76 1jnjA17 PHE 56 HD2 -0.11 -0.01 0.01 -0.04 7.28 7.14 1jnjA17 PHE 56 HE2 0.01 -0.06 -0.00 -0.04 7.38 7.28 1jnjA17 PHE 56 HZ 0.01 -0.06 0.01 -0.04 7.32 7.24 1jnjA17 SER 57 H -0.74 -0.02 -0.51 -0.55 8.46 6.64 1jnjA17 SER 57 HA -0.38 0.05 0.22 -0.75 4.49 3.62 1jnjA17 SER 57 HB2 -0.09 -0.06 0.16 -0.04 3.95 3.92 1jnjA17 SER 57 HB3 0.05 0.07 -0.08 -0.04 3.93 3.93 1jnjA17 LYS 58 H -0.20 0.14 0.11 -0.55 8.42 7.91 1jnjA17 LYS 58 HA -0.23 0.22 0.77 -0.75 4.32 4.32 1jnjA17 LYS 58 HB2 -0.06 -0.01 0.08 -0.04 1.87 1.85 1jnjA17 LYS 58 HB3 -0.01 0.04 0.14 -0.04 1.79 1.93 1jnjA17 LYS 58 HG2 -0.09 0.07 -0.00 -0.04 1.46 1.39 1jnjA17 LYS 58 HG3 -0.20 -0.10 -0.17 -0.04 1.46 0.96 1jnjA17 LYS 58 HD2 -0.05 0.01 -0.02 -0.04 1.69 1.59 1jnjA17 LYS 58 HD3 -0.05 -0.01 0.00 -0.04 1.68 1.58 1jnjA17 LYS 58 HE2 -0.01 0.01 0.00 -0.04 2.99 2.95 1jnjA17 LYS 58 HE3 0.00 0.00 0.02 -0.04 2.99 2.97 1jnjA17 ASP 59 H -0.09 0.02 -0.06 -0.55 8.40 7.72 1jnjA17 ASP 59 HA 0.17 0.18 0.41 -0.75 4.63 4.63 1jnjA17 ASP 59 HB2 -0.06 -0.00 0.10 -0.04 2.71 2.71 1jnjA17 ASP 59 HB3 -0.05 0.07 0.13 -0.04 2.70 2.81 1jnjA17 TRP 60 H 0.31 0.24 -0.65 -0.55 7.97 7.32 1jnjA17 TRP 60 HA 0.26 0.06 0.23 -0.75 4.62 4.42 1jnjA17 TRP 60 HB2 0.11 0.00 0.14 -0.04 3.23 3.44 1jnjA17 TRP 60 HB3 0.11 -0.02 0.04 -0.04 3.23 3.33 1jnjA17 TRP 60 HD1 0.04 -0.08 -0.28 -0.04 7.22 6.85 1jnjA17 TRP 60 HE1 0.02 -0.05 -0.05 -0.04 10.20 10.07 1jnjA17 TRP 60 HE3 -0.03 0.01 0.10 -0.04 7.59 7.64 1jnjA17 TRP 60 HZ2 0.00 -0.03 -0.00 -0.04 7.44 7.37 1jnjA17 TRP 60 HZ3 -0.06 -0.00 0.03 -0.04 7.13 7.05 1jnjA17 TRP 60 HH2 -0.01 -0.01 0.01 -0.04 7.19 7.14 1jnjA17 SER 61 H 0.09 0.08 -0.33 -0.55 8.46 7.76 1jnjA17 SER 61 HA -0.01 0.26 0.70 -0.75 4.49 4.69 1jnjA17 SER 61 HB2 0.02 -0.18 0.11 -0.04 3.95 3.86 1jnjA17 SER 61 HB3 -0.12 0.06 -0.02 -0.04 3.93 3.80 1jnjA17 PHE 62 H 0.01 0.12 -0.01 -0.55 8.34 7.90 1jnjA17 PHE 62 HA -0.03 -0.08 0.43 -0.75 4.62 4.19 1jnjA17 PHE 62 HB2 0.07 0.07 -0.20 -0.04 3.15 3.05 1jnjA17 PHE 62 HB3 -0.19 0.01 -0.22 -0.04 3.06 2.63 1jnjA17 PHE 62 HD2 0.14 0.17 -0.06 -0.04 7.28 7.49 1jnjA17 PHE 62 HE2 -0.12 0.00 -0.02 -0.04 7.38 7.20 1jnjA17 PHE 62 HZ -0.12 -0.00 -0.02 -0.04 7.32 7.14 1jnjA17 TYR 63 H -0.46 0.21 0.02 -0.55 8.29 7.52 1jnjA17 TYR 63 HA -0.36 0.16 0.60 -0.75 4.56 4.21 1jnjA17 TYR 63 HB2 0.05 0.19 0.31 -0.04 3.06 3.58 1jnjA17 TYR 63 HB3 -0.28 -0.11 -0.02 -0.04 2.98 2.53 1jnjA17 TYR 63 HD2 0.01 -0.11 -0.28 -0.04 7.15 6.73 1jnjA17 TYR 63 HE2 -0.06 -0.05 -0.14 -0.04 6.85 6.56 1jnjA17 LEU 64 H 0.40 0.64 0.33 -0.55 8.37 9.19 1jnjA17 LEU 64 HA 0.14 0.00 0.52 -0.75 4.35 4.26 1jnjA17 LEU 64 HB2 -0.23 -0.15 0.17 -0.04 1.64 1.39 1jnjA17 LEU 64 HB3 -0.07 0.07 0.05 -0.04 1.64 1.65 1jnjA17 LEU 64 HG -1.86 0.05 -0.20 -0.04 1.64 -0.41 1jnjA17 LEU 64 HD13 -0.13 0.01 -0.05 -0.04 0.93 0.71 1jnjA17 LEU 64 HD23 0.30 0.03 -0.18 -0.04 0.89 1.01 1jnjA17 LEU 65 H 0.08 0.08 0.23 -0.55 8.37 8.21 1jnjA17 LEU 65 HA 0.45 0.15 0.79 -0.75 4.35 4.99 1jnjA17 LEU 65 HB2 -0.01 -0.01 0.09 -0.04 1.64 1.67 1jnjA17 LEU 65 HB3 0.19 0.03 0.01 -0.04 1.64 1.82 1jnjA17 LEU 65 HG -0.13 0.02 -0.01 -0.04 1.64 1.49 1jnjA17 LEU 65 HD13 -0.36 0.02 -0.05 -0.04 0.93 0.49 1jnjA17 LEU 65 HD23 0.07 -0.01 -0.16 -0.04 0.89 0.76 1jnjA17 TYR 66 H 0.59 0.27 -0.08 -0.55 8.29 8.51 1jnjA17 TYR 66 HA 0.02 0.16 0.88 -0.75 4.56 4.86 1jnjA17 TYR 66 HB2 0.04 0.05 0.18 -0.04 3.06 3.29 1jnjA17 TYR 66 HB3 -0.15 0.05 0.03 -0.04 2.98 2.87 1jnjA17 TYR 66 HD2 -0.18 0.03 0.02 -0.04 7.15 6.98 1jnjA17 TYR 66 HE2 0.08 0.02 0.00 -0.04 6.85 6.91 1jnjA17 TYR 67 H -0.07 0.64 0.19 -0.55 8.29 8.50 1jnjA17 TYR 67 HA 0.20 0.17 0.93 -0.75 4.56 5.10 1jnjA17 TYR 67 HB2 0.33 0.07 -0.05 -0.04 3.06 3.37 1jnjA17 TYR 67 HB3 0.18 -0.11 -0.07 -0.04 2.98 2.93 1jnjA17 TYR 67 HD2 0.06 -0.14 -0.30 -0.04 7.15 6.72 1jnjA17 TYR 67 HE2 -0.00 -0.05 -0.20 -0.04 6.85 6.55 1jnjA17 THR 68 H 0.26 0.43 0.39 -0.55 8.28 8.81 1jnjA17 THR 68 HA 0.03 0.21 0.97 -0.75 4.39 4.85 1jnjA17 THR 68 HB 0.09 0.02 -0.10 -0.04 4.32 4.29 1jnjA17 THR 68 HG23 0.06 -0.03 -0.05 -0.04 1.22 1.16 1jnjA17 GLU 69 H -0.38 0.25 0.15 -0.55 8.60 8.07 1jnjA17 GLU 69 HA -1.12 0.23 0.58 -0.75 4.29 3.23 1jnjA17 GLU 69 HB2 -0.42 0.05 0.13 -0.04 2.09 1.81 1jnjA17 GLU 69 HB3 -0.98 0.04 0.12 -0.04 1.99 1.13 1jnjA17 GLU 69 HG2 -0.24 0.01 0.17 -0.04 2.34 2.24 1jnjA17 GLU 69 HG3 -0.19 -0.05 0.16 -0.04 2.34 2.22 1jnjA17 PHE 70 H -0.13 0.24 -0.01 -0.55 8.34 7.89 1jnjA17 PHE 70 HA -0.36 0.02 0.22 -0.75 4.62 3.75 1jnjA17 PHE 70 HB2 -1.94 0.02 -0.07 -0.04 3.15 1.12 1jnjA17 PHE 70 HB3 -0.65 0.02 0.03 -0.04 3.06 2.41 1jnjA17 PHE 70 HD2 -0.60 -0.05 -0.17 -0.04 7.28 6.42 1jnjA17 PHE 70 HE2 -0.08 0.01 -0.09 -0.04 7.38 7.19 1jnjA17 PHE 70 HZ -0.06 0.04 0.05 -0.04 7.32 7.31 1jnjA17 THR 71 H -0.08 0.15 0.10 -0.55 8.28 7.91 1jnjA17 THR 71 HA -0.33 0.28 0.63 -0.75 4.39 4.22 1jnjA17 THR 71 HB 0.03 -0.06 0.15 -0.04 4.32 4.39 1jnjA17 THR 71 HG23 -0.06 -0.01 -0.33 -0.04 1.22 0.78 1jnjA17 PRO 72 HA 0.42 0.08 0.34 -0.51 4.44 4.77 1jnjA17 PRO 72 HB2 0.28 0.15 0.07 -0.04 2.28 2.75 1jnjA17 PRO 72 HB3 0.58 0.03 -0.05 -0.04 2.02 2.54 1jnjA17 PRO 72 HG2 0.09 -0.03 -0.32 -0.04 2.03 1.73 1jnjA17 PRO 72 HG3 0.28 -0.10 -0.05 -0.04 2.03 2.12 1jnjA17 PRO 72 HD2 -0.20 0.38 -0.02 -0.04 3.68 3.81 1jnjA17 PRO 72 HD3 -0.64 0.17 -0.13 -0.04 3.65 3.01 1jnjA17 THR 73 H 0.18 0.45 0.09 -0.55 8.28 8.46 1jnjA17 THR 73 HA 0.06 -0.10 0.42 -0.75 4.39 4.01 1jnjA17 THR 73 HB 0.05 0.02 0.02 -0.04 4.32 4.37 1jnjA17 THR 73 HG23 0.05 0.02 0.01 -0.04 1.22 1.26 1jnjA17 GLU 74 H 0.05 0.09 0.28 -0.55 8.60 8.47 1jnjA17 GLU 74 HA 0.05 0.05 0.36 -0.75 4.29 3.99 1jnjA17 GLU 74 HB2 0.03 -0.01 0.02 -0.04 2.09 2.10 1jnjA17 GLU 74 HB3 0.04 0.08 0.08 -0.04 1.99 2.14 1jnjA17 GLU 74 HG2 0.03 0.07 0.04 -0.04 2.34 2.44 1jnjA17 GLU 74 HG3 0.02 0.02 0.05 -0.04 2.34 2.40 1jnjA17 LYS 75 H 0.04 0.11 0.13 -0.55 8.42 8.15 1jnjA17 LYS 75 HA 0.06 0.17 0.46 -0.75 4.32 4.25 1jnjA17 LYS 75 HB2 0.03 -0.03 0.08 -0.04 1.87 1.90 1jnjA17 LYS 75 HB3 0.03 -0.01 0.18 -0.04 1.79 1.95 1jnjA17 LYS 75 HG2 0.02 -0.01 0.05 -0.04 1.46 1.49 1jnjA17 LYS 75 HG3 0.02 0.03 -0.00 -0.04 1.46 1.47 1jnjA17 LYS 75 HD2 0.01 -0.01 0.01 -0.04 1.69 1.67 1jnjA17 LYS 75 HD3 0.01 -0.01 0.04 -0.04 1.68 1.68 1jnjA17 LYS 75 HE2 0.00 -0.01 0.00 -0.04 2.99 2.95 1jnjA17 LYS 75 HE3 0.00 -0.00 -0.00 -0.04 2.99 2.95 1jnjA17 ASP 76 H 0.12 0.43 -0.72 -0.55 8.40 7.68 1jnjA17 ASP 76 HA 0.08 0.06 0.76 -0.75 4.63 4.77 1jnjA17 ASP 76 HB2 0.20 0.03 -0.14 -0.04 2.71 2.76 1jnjA17 ASP 76 HB3 0.38 -0.04 -0.20 -0.04 2.70 2.80 1jnjA17 GLU 77 H 0.08 0.19 0.14 -0.55 8.60 8.46 1jnjA17 GLU 77 HA 0.23 0.16 0.65 -0.75 4.29 4.58 1jnjA17 GLU 77 HB2 0.03 0.03 -0.05 -0.04 2.09 2.06 1jnjA17 GLU 77 HB3 0.04 -0.02 -0.01 -0.04 1.99 1.96 1jnjA17 GLU 77 HG2 0.09 0.08 -0.20 -0.04 2.34 2.26 1jnjA17 GLU 77 HG3 -0.03 0.09 0.07 -0.04 2.34 2.43 1jnjA17 TYR 78 H 0.56 0.28 0.13 -0.55 8.29 8.70 1jnjA17 TYR 78 HA 0.12 0.16 0.84 -0.75 4.56 4.92 1jnjA17 TYR 78 HB2 0.19 0.02 0.03 -0.04 3.06 3.26 1jnjA17 TYR 78 HB3 0.04 0.05 -0.01 -0.04 2.98 3.02 1jnjA17 TYR 78 HD2 0.19 -0.00 -0.28 -0.04 7.15 7.02 1jnjA17 TYR 78 HE2 0.14 0.03 -0.19 -0.04 6.85 6.80 1jnjA17 ALA 79 H 0.13 0.46 0.30 -0.55 8.40 8.75 1jnjA17 ALA 79 HA 0.15 0.06 0.85 -0.75 4.34 4.65 1jnjA17 ALA 79 HB3 0.04 0.02 -0.12 -0.04 1.41 1.32 1jnjA17 CYS 80 H 0.04 0.62 0.16 -0.55 8.50 8.77 1jnjA17 CYS 80 HA -0.01 0.12 0.86 -0.75 4.58 4.80 1jnjA17 CYS 80 HB2 -0.00 0.06 0.11 -0.04 2.97 3.10 1jnjA17 CYS 80 HB3 -0.08 0.10 -0.02 -0.04 2.97 2.93 1jnjA17 ARG 81 H -0.04 0.55 0.17 -0.55 8.46 8.59 1jnjA17 ARG 81 HA -0.03 0.01 0.42 -0.75 4.34 3.99 1jnjA17 ARG 81 HB2 -0.02 0.05 0.07 -0.04 1.90 1.95 1jnjA17 ARG 81 HB3 -0.05 -0.27 0.13 -0.04 1.80 1.57 1jnjA17 ARG 81 HG2 -0.04 0.06 -0.35 -0.04 1.67 1.29 1jnjA17 ARG 81 HG3 -0.03 0.03 -0.15 -0.04 1.67 1.49 1jnjA17 ARG 81 HD2 -0.02 0.02 -0.08 -0.04 3.22 3.11 1jnjA17 ARG 81 HD3 -0.02 -0.19 -0.19 -0.04 3.22 2.78 1jnjA17 VAL 82 H -0.04 0.29 -0.09 -0.55 8.24 7.85 1jnjA17 VAL 82 HA -0.10 0.13 0.71 -0.75 4.13 4.12 1jnjA17 VAL 82 HB -0.05 0.10 0.27 -0.04 2.12 2.40 1jnjA17 VAL 82 HG13 -0.08 -0.03 -0.02 -0.04 0.97 0.80 1jnjA17 VAL 82 HG23 -0.07 0.02 -0.17 -0.04 0.95 0.69 1jnjA17 ASN 83 H -0.07 0.56 0.05 -0.55 8.53 8.53 1jnjA17 ASN 83 HA -0.02 0.22 0.82 -0.75 4.76 5.02 1jnjA17 ASN 83 HB2 -0.03 -0.11 -0.16 -0.04 2.88 2.55 1jnjA17 ASN 83 HB3 -0.03 -0.07 0.13 -0.04 2.79 2.78 1jnjA17 ASN 83 HD21 -0.04 -0.14 -0.23 -0.04 7.03 6.57 1jnjA17 ASN 83 HD22 -0.03 0.08 -0.19 -0.04 7.74 7.56 1jnjA17 HIS 84 H 0.02 0.16 0.05 -0.55 8.41 8.10 1jnjA17 HIS 84 HA -0.17 0.08 0.72 -0.75 4.63 4.50 1jnjA17 HIS 84 HB2 -0.31 0.02 0.08 -0.04 3.26 3.02 1jnjA17 HIS 84 HB3 -0.09 -0.05 0.09 -0.04 3.20 3.11 1jnjA17 HIS 84 HD2 -0.26 0.02 -0.23 -0.04 6.97 6.45 1jnjA17 HIS 84 HE1 0.11 0.19 -0.09 -0.04 7.75 7.92 1jnjA17 VAL 85 H -0.73 0.54 0.24 -0.55 8.24 7.74 1jnjA17 VAL 85 HA -0.16 0.08 0.29 -0.75 4.13 3.59 1jnjA17 VAL 85 HB -0.24 0.09 0.17 -0.04 2.12 2.10 1jnjA17 VAL 85 HG13 -0.45 -0.01 -0.02 -0.04 0.97 0.44 1jnjA17 VAL 85 HG23 -0.10 -0.01 -0.03 -0.04 0.95 0.77 1jnjA17 THR 86 H -0.26 0.04 -0.33 -0.55 8.28 7.18 1jnjA17 THR 86 HA 0.02 0.11 0.43 -0.75 4.39 4.20 1jnjA17 THR 86 HB 0.22 0.01 0.03 -0.04 4.32 4.54 1jnjA17 THR 86 HG23 0.24 -0.01 -0.23 -0.04 1.22 1.17 1jnjA17 LEU 87 H 0.08 0.17 -0.38 -0.55 8.37 7.70 1jnjA17 LEU 87 HA 0.03 -0.01 0.67 -0.75 4.35 4.29 1jnjA17 LEU 87 HB2 0.03 -0.05 0.22 -0.04 1.64 1.80 1jnjA17 LEU 87 HB3 0.01 0.19 0.15 -0.04 1.64 1.94 1jnjA17 LEU 87 HG 0.02 0.00 0.13 -0.04 1.64 1.75 1jnjA17 LEU 87 HD13 0.06 -0.02 -0.01 -0.04 0.93 0.92 1jnjA17 LEU 87 HD23 -0.01 -0.03 0.12 -0.04 0.89 0.93 1jnjA17 SER 88 H 0.01 0.15 0.20 -0.55 8.46 8.27 1jnjA17 SER 88 HA -0.00 0.13 0.41 -0.75 4.49 4.27 1jnjA17 SER 88 HB2 0.01 0.05 0.12 -0.04 3.95 4.09 1jnjA17 SER 88 HB3 0.00 -0.04 0.06 -0.04 3.93 3.92 1jnjA17 GLN 89 H -0.00 0.12 -0.45 -0.55 8.47 7.60 1jnjA17 GLN 89 HA -0.01 0.17 0.63 -0.75 4.36 4.40 1jnjA17 GLN 89 HB2 -0.01 0.04 -0.05 -0.04 2.15 2.10 1jnjA17 GLN 89 HB3 -0.00 0.05 -0.20 -0.04 2.02 1.83 1jnjA17 GLN 89 HG2 -0.00 -0.10 -0.06 -0.04 2.40 2.20 1jnjA17 GLN 89 HG3 -0.00 -0.01 -0.22 -0.04 2.39 2.11 1jnjA17 GLN 89 HE21 -0.00 -0.01 -0.03 -0.04 6.97 6.88 1jnjA17 GLN 89 HE22 -0.00 0.00 -0.03 -0.04 7.69 7.62 1jnjA17 PRO 90 HA -0.02 0.15 0.50 -0.51 4.44 4.56 1jnjA17 PRO 90 HB2 -0.02 -0.04 0.00 -0.04 2.28 2.18 1jnjA17 PRO 90 HB3 -0.02 0.03 0.01 -0.04 2.02 2.01 1jnjA17 PRO 90 HG2 -0.01 0.01 0.14 -0.04 2.03 2.12 1jnjA17 PRO 90 HG3 -0.01 0.03 0.05 -0.04 2.03 2.07 1jnjA17 PRO 90 HD2 -0.01 0.10 0.16 -0.04 3.68 3.89 1jnjA17 PRO 90 HD3 -0.01 0.16 0.10 -0.04 3.65 3.86 1jnjA17 LYS 91 H -0.02 0.63 0.37 -0.55 8.42 8.85 1jnjA17 LYS 91 HA -0.01 0.02 0.52 -0.75 4.32 4.09 1jnjA17 LYS 91 HB2 -0.01 0.02 0.16 -0.04 1.87 2.00 1jnjA17 LYS 91 HB3 -0.02 0.01 0.29 -0.04 1.79 2.03 1jnjA17 LYS 91 HG2 -0.01 -0.03 0.03 -0.04 1.46 1.41 1jnjA17 LYS 91 HG3 -0.01 -0.02 0.04 -0.04 1.46 1.43 1jnjA17 LYS 91 HD2 -0.02 -0.05 -0.25 -0.04 1.69 1.33 1jnjA17 LYS 91 HD3 -0.01 0.12 -0.18 -0.04 1.68 1.57 1jnjA17 LYS 91 HE2 -0.01 -0.04 0.00 -0.04 2.99 2.90 1jnjA17 LYS 91 HE3 -0.01 -0.04 -0.01 -0.04 2.99 2.89 1jnjA17 ILE 92 H -0.01 0.20 0.23 -0.55 8.25 8.12 1jnjA17 ILE 92 HA -0.02 0.04 0.52 -0.75 4.18 3.98 1jnjA17 ILE 92 HB -0.01 -0.01 0.02 -0.04 1.89 1.85 1jnjA17 ILE 92 HG12 -0.01 0.14 0.10 -0.04 1.49 1.68 1jnjA17 ILE 92 HG13 -0.01 -0.01 -0.03 -0.04 1.21 1.12 1jnjA17 ILE 92 HG23 -0.00 -0.02 -0.25 -0.04 0.93 0.62 1jnjA17 ILE 92 HD13 -0.02 -0.04 -0.20 -0.04 0.88 0.58 1jnjA17 VAL 93 H -0.01 0.54 0.14 -0.55 8.24 8.36 1jnjA17 VAL 93 HA -0.00 0.11 0.81 -0.75 4.13 4.29 1jnjA17 VAL 93 HB -0.01 0.07 0.19 -0.04 2.12 2.33 1jnjA17 VAL 93 HG13 0.01 -0.02 -0.10 -0.04 0.97 0.82 1jnjA17 VAL 93 HG23 -0.02 0.03 -0.15 -0.04 0.95 0.77 1jnjA17 LYS 94 H 0.00 0.18 0.04 -0.55 8.42 8.08 1jnjA17 LYS 94 HA 0.07 0.01 0.71 -0.75 4.32 4.36 1jnjA17 LYS 94 HB2 0.00 0.08 -0.01 -0.04 1.87 1.90 1jnjA17 LYS 94 HB3 0.00 -0.01 0.03 -0.04 1.79 1.78 1jnjA17 LYS 94 HG2 -0.02 -0.03 0.04 -0.04 1.46 1.41 1jnjA17 LYS 94 HG3 -0.06 0.00 -0.33 -0.04 1.46 1.04 1jnjA17 LYS 94 HD2 -0.04 0.02 -0.08 -0.04 1.69 1.55 1jnjA17 LYS 94 HD3 -0.03 0.01 -0.03 -0.04 1.68 1.59 1jnjA17 LYS 94 HE2 -0.04 0.01 -0.04 -0.04 2.99 2.87 1jnjA17 LYS 94 HE3 -0.05 -0.01 -0.04 -0.04 2.99 2.86 1jnjA17 TRP 95 H 0.22 0.50 0.37 -0.55 7.97 8.52 1jnjA17 TRP 95 HA -0.05 0.05 0.67 -0.75 4.62 4.54 1jnjA17 TRP 95 HB2 -0.09 -0.05 -0.01 -0.04 3.23 3.04 1jnjA17 TRP 95 HB3 -0.08 0.08 0.10 -0.04 3.23 3.29 1jnjA17 TRP 95 HD1 -0.08 -0.07 -0.13 -0.04 7.22 6.90 1jnjA17 TRP 95 HE1 -0.07 0.05 -0.03 -0.04 10.20 10.11 1jnjA17 TRP 95 HE3 -0.16 -0.05 0.05 -0.04 7.59 7.39 1jnjA17 TRP 95 HZ2 0.02 0.04 0.01 -0.04 7.44 7.46 1jnjA17 TRP 95 HZ3 -0.13 -0.06 -0.07 -0.04 7.13 6.82 1jnjA17 TRP 95 HH2 0.19 -0.05 -0.06 -0.04 7.19 7.23 1jnjA17 ASP 96 H -0.25 0.15 0.12 -0.55 8.40 7.86 1jnjA17 ASP 96 HA -0.51 0.11 0.61 -0.75 4.63 4.09 1jnjA17 ASP 96 HB2 -0.21 -0.09 0.05 -0.04 2.71 2.42 1jnjA17 ASP 96 HB3 -0.18 0.07 0.04 -0.04 2.70 2.59 1jnjA17 ARG 97 H -0.41 0.09 0.06 -0.55 8.46 7.66 1jnjA17 ARG 97 HA -0.47 0.09 0.20 -0.75 4.34 3.41 1jnjA17 ARG 97 HB2 -0.13 -0.14 0.13 -0.04 1.90 1.72 1jnjA17 ARG 97 HB3 -0.03 0.15 0.00 -0.04 1.80 1.88 1jnjA17 ARG 97 HG2 -0.30 -0.05 0.06 -0.04 1.67 1.34 1jnjA17 ARG 97 HG3 -0.10 0.01 0.03 -0.04 1.67 1.57 1jnjA17 ARG 97 HD2 -0.09 -0.04 -0.11 -0.04 3.22 2.94 1jnjA17 ARG 97 HD3 -0.06 -0.01 -0.02 -0.04 3.22 3.09 1jnjA17 ASP 98 H -0.05 0.06 -0.13 -0.55 8.40 7.73 1jnjA17 ASP 98 HA 0.07 0.10 0.41 -0.75 4.63 4.46 1jnjA17 ASP 98 HB2 0.16 0.17 -0.12 -0.04 2.71 2.88 1jnjA17 ASP 98 HB3 0.08 -0.02 0.02 -0.04 2.70 2.74 1jnjA17 MET 99 H -0.01 0.11 -0.07 -0.55 8.47 7.95 1jnjA17 MET 99 HA 0.00 0.21 0.47 -0.75 4.52 4.44 1jnjA17 MET 99 HB2 -0.02 0.10 -0.25 -0.04 2.15 1.95 1jnjA17 MET 99 HB3 -0.04 -0.05 -0.04 -0.04 2.03 1.86 1jnjA17 MET 99 HG2 -0.02 -0.00 0.01 -0.04 2.63 2.57 1jnjA17 MET 99 HG3 -0.02 0.00 0.04 -0.04 2.56 2.54 1jnjA17 MET 99 HE3 -0.01 -0.00 0.02 -0.04 2.10 2.07