============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. TRP 22 1.040 -7.972 6.591 -2.782 -99.200 -91.000 TRP6 22 1.020 -5.833 5.614 -2.963 -99.200 -91.000 TRP 26 1.040 -11.278 -7.042 1.204 -99.200 -91.000 TRP6 26 1.020 -12.943 -5.720 0.181 -99.200 -91.000 PHE 33 1.000 -4.729 -4.269 -3.549 -99.200 -91.000 PHE 34 1.000 -7.132 1.570 1.894 -99.200 -91.000 TYR 35 0.840 -5.926 0.126 -9.179 -99.200 -91.000 TRP 44 1.040 0.586 -3.866 -0.339 -99.200 -91.000 TRP6 44 1.020 -0.952 -5.649 -0.188 -99.200 -91.000 HIS 65 0.900 -13.238 -11.163 1.451 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dk7A16 GLY 1 HA2 0.03 -0.09 0.20 -0.51 4.01 3.63 2dk7A16 GLY 1 HA3 0.04 -0.04 0.19 -0.51 4.01 3.69 2dk7A16 SER 2 H 0.02 0.16 0.05 -0.55 8.46 8.15 2dk7A16 SER 2 HA 0.03 0.12 0.75 -0.75 4.49 4.64 2dk7A16 SER 2 HB2 0.02 0.07 -0.22 -0.04 3.95 3.77 2dk7A16 SER 2 HB3 0.01 -0.05 0.05 -0.04 3.93 3.90 2dk7A16 SER 3 H 0.02 0.25 0.12 -0.55 8.46 8.31 2dk7A16 SER 3 HA 0.00 0.16 0.84 -0.75 4.49 4.74 2dk7A16 SER 3 HB2 -0.00 -0.02 -0.16 -0.04 3.95 3.72 2dk7A16 SER 3 HB3 -0.01 0.09 -0.02 -0.04 3.93 3.95 2dk7A16 GLY 4 H -0.00 0.06 0.11 -0.55 8.43 8.06 2dk7A16 GLY 4 HA2 0.00 0.02 0.32 -0.51 4.01 3.84 2dk7A16 GLY 4 HA3 -0.00 0.02 0.30 -0.51 4.01 3.82 2dk7A16 SER 5 H 0.00 0.10 0.15 -0.55 8.46 8.17 2dk7A16 SER 5 HA 0.01 0.20 0.83 -0.75 4.49 4.78 2dk7A16 SER 5 HB2 0.01 -0.01 -0.01 -0.04 3.95 3.90 2dk7A16 SER 5 HB3 0.02 0.00 -0.24 -0.04 3.93 3.67 2dk7A16 SER 6 H -0.00 0.20 -0.00 -0.55 8.46 8.11 2dk7A16 SER 6 HA -0.01 0.16 0.72 -0.75 4.49 4.61 2dk7A16 SER 6 HB2 -0.03 0.05 0.01 -0.04 3.95 3.93 2dk7A16 SER 6 HB3 -0.03 -0.01 0.18 -0.04 3.93 4.03 2dk7A16 GLY 7 H 0.00 0.37 -0.06 -0.55 8.43 8.20 2dk7A16 GLY 7 HA2 0.01 0.05 0.32 -0.51 4.01 3.88 2dk7A16 GLY 7 HA3 0.01 0.09 0.82 -0.51 4.01 4.43 2dk7A16 LYS 8 H 0.03 0.07 0.13 -0.55 8.42 8.10 2dk7A16 LYS 8 HA 0.02 0.27 0.89 -0.75 4.32 4.74 2dk7A16 LYS 8 HB2 0.02 0.06 -0.01 -0.04 1.87 1.91 2dk7A16 LYS 8 HB3 0.02 0.04 -0.04 -0.04 1.79 1.77 2dk7A16 LYS 8 HG2 0.04 -0.11 0.20 -0.04 1.46 1.55 2dk7A16 LYS 8 HG3 0.04 -0.15 0.04 -0.04 1.46 1.35 2dk7A16 LYS 8 HD2 0.03 0.06 0.00 -0.04 1.69 1.74 2dk7A16 LYS 8 HD3 0.02 0.01 0.01 -0.04 1.68 1.68 2dk7A16 LYS 8 HE2 0.04 -0.01 0.07 -0.04 2.99 3.05 2dk7A16 LYS 8 HE3 0.03 0.06 0.02 -0.04 2.99 3.06 2dk7A16 ALA 9 H 0.05 -0.01 0.12 -0.55 8.40 8.01 2dk7A16 ALA 9 HA 0.10 -0.01 0.29 -0.75 4.34 3.97 2dk7A16 ALA 9 HB3 0.06 0.04 -0.10 -0.04 1.41 1.37 2dk7A16 LYS 10 H 0.07 -0.04 -0.05 -0.55 8.42 7.84 2dk7A16 LYS 10 HA 0.04 0.27 0.91 -0.75 4.32 4.79 2dk7A16 LYS 10 HB2 0.04 -0.14 -0.02 -0.04 1.87 1.70 2dk7A16 LYS 10 HB3 0.04 0.16 -0.04 -0.04 1.79 1.90 2dk7A16 LYS 10 HG2 0.02 -0.03 -0.06 -0.04 1.46 1.35 2dk7A16 LYS 10 HG3 0.01 0.04 -0.00 -0.04 1.46 1.47 2dk7A16 LYS 10 HD2 0.01 0.17 -0.42 -0.04 1.69 1.41 2dk7A16 LYS 10 HD3 0.03 -0.22 -0.57 -0.04 1.68 0.88 2dk7A16 LYS 10 HE2 0.01 -0.08 -0.05 -0.04 2.99 2.83 2dk7A16 LYS 10 HE3 0.00 -0.03 -0.05 -0.04 2.99 2.88 2dk7A16 PRO 11 HA 0.16 0.21 0.63 -0.51 4.44 4.92 2dk7A16 PRO 11 HB2 0.07 -0.05 -0.06 -0.04 2.28 2.20 2dk7A16 PRO 11 HB3 0.18 0.06 0.06 -0.04 2.02 2.28 2dk7A16 PRO 11 HG2 0.05 0.02 -0.01 -0.04 2.03 2.05 2dk7A16 PRO 11 HG3 0.07 0.04 0.02 -0.04 2.03 2.12 2dk7A16 PRO 11 HD2 0.04 0.08 0.20 -0.04 3.68 3.96 2dk7A16 PRO 11 HD3 0.07 0.19 0.16 -0.04 3.65 4.03 2dk7A16 VAL 12 H 0.09 0.32 0.11 -0.55 8.24 8.21 2dk7A16 VAL 12 HA 0.03 0.22 0.86 -0.75 4.13 4.49 2dk7A16 VAL 12 HB -0.01 0.02 0.01 -0.04 2.12 2.10 2dk7A16 VAL 12 HG13 0.02 -0.00 -0.23 -0.04 0.97 0.72 2dk7A16 VAL 12 HG23 -0.09 0.01 -0.22 -0.04 0.95 0.62 2dk7A16 ALA 13 H 0.12 0.08 0.17 -0.55 8.40 8.22 2dk7A16 ALA 13 HA 0.09 0.16 0.67 -0.75 4.34 4.50 2dk7A16 ALA 13 HB3 0.03 0.04 0.01 -0.04 1.41 1.44 2dk7A16 THR 14 H 0.12 0.24 0.11 -0.55 8.28 8.21 2dk7A16 THR 14 HA 0.10 0.21 0.94 -0.75 4.39 4.88 2dk7A16 THR 14 HB 0.07 0.01 0.06 -0.04 4.32 4.42 2dk7A16 THR 14 HG23 0.06 -0.00 -0.19 -0.04 1.22 1.05 2dk7A16 ALA 15 H 0.11 0.42 -0.06 -0.55 8.40 8.32 2dk7A16 ALA 15 HA 0.12 0.22 0.91 -0.75 4.34 4.83 2dk7A16 ALA 15 HB3 0.28 0.04 0.00 -0.04 1.41 1.68 2dk7A16 PRO 16 HA 0.05 0.03 0.50 -0.51 4.44 4.50 2dk7A16 PRO 16 HB2 0.03 0.09 -0.07 -0.04 2.28 2.29 2dk7A16 PRO 16 HB3 0.03 0.00 0.04 -0.04 2.02 2.04 2dk7A16 PRO 16 HG2 0.04 0.02 0.09 -0.04 2.03 2.15 2dk7A16 PRO 16 HG3 0.03 0.03 0.05 -0.04 2.03 2.10 2dk7A16 PRO 16 HD2 0.07 0.11 0.23 -0.04 3.68 4.04 2dk7A16 PRO 16 HD3 0.06 0.15 0.07 -0.04 3.65 3.88 2dk7A16 ILE 17 H 0.08 0.65 0.47 -0.55 8.25 8.90 2dk7A16 ILE 17 HA 0.07 0.05 0.51 -0.75 4.18 4.06 2dk7A16 ILE 17 HB 0.15 0.16 0.13 -0.04 1.89 2.29 2dk7A16 ILE 17 HG12 0.08 0.01 -0.03 -0.04 1.49 1.52 2dk7A16 ILE 17 HG13 0.14 0.01 -0.18 -0.04 1.21 1.14 2dk7A16 ILE 17 HG23 0.08 -0.02 -0.13 -0.04 0.93 0.82 2dk7A16 ILE 17 HD13 0.15 -0.05 -0.08 -0.04 0.88 0.86 2dk7A16 PRO 18 HA 0.03 0.07 0.44 -0.51 4.44 4.48 2dk7A16 PRO 18 HB2 0.03 -0.01 0.03 -0.04 2.28 2.30 2dk7A16 PRO 18 HB3 0.03 0.07 0.11 -0.04 2.02 2.20 2dk7A16 PRO 18 HG2 0.04 -0.11 0.17 -0.04 2.03 2.09 2dk7A16 PRO 18 HG3 0.04 0.07 0.11 -0.04 2.03 2.20 2dk7A16 PRO 18 HD2 0.06 -0.01 0.16 -0.04 3.68 3.85 2dk7A16 PRO 18 HD3 0.06 0.27 0.22 -0.04 3.65 4.16 2dk7A16 GLY 19 H 0.03 0.19 0.12 -0.55 8.43 8.22 2dk7A16 GLY 19 HA2 0.02 -0.01 0.40 -0.51 4.01 3.91 2dk7A16 GLY 19 HA3 0.03 0.11 0.70 -0.51 4.01 4.34 2dk7A16 THR 20 H 0.07 0.26 -0.65 -0.55 8.28 7.42 2dk7A16 THR 20 HA 0.07 0.19 0.78 -0.75 4.39 4.68 2dk7A16 THR 20 HB 0.32 0.00 0.05 -0.04 4.32 4.65 2dk7A16 THR 20 HG23 0.09 0.03 -0.02 -0.04 1.22 1.28 2dk7A16 PRO 21 HA -0.08 0.13 0.38 -0.51 4.44 4.36 2dk7A16 PRO 21 HB2 -0.32 -0.12 0.07 -0.04 2.28 1.86 2dk7A16 PRO 21 HB3 -0.15 0.06 0.10 -0.04 2.02 1.99 2dk7A16 PRO 21 HG2 -0.46 -0.01 -0.00 -0.04 2.03 1.51 2dk7A16 PRO 21 HG3 -0.18 0.05 0.06 -0.04 2.03 1.92 2dk7A16 PRO 21 HD2 0.06 0.06 0.20 -0.04 3.68 3.96 2dk7A16 PRO 21 HD3 -0.02 0.22 0.21 -0.04 3.65 4.01 2dk7A16 TRP 22 H 0.17 -0.05 -0.62 -0.55 7.97 6.92 2dk7A16 TRP 22 HA -0.06 0.26 0.55 -0.75 4.62 4.62 2dk7A16 TRP 22 HB2 0.00 -0.03 -0.02 -0.04 3.23 3.13 2dk7A16 TRP 22 HB3 0.07 0.01 -0.07 -0.04 3.23 3.21 2dk7A16 TRP 22 HD1 -0.05 0.00 -0.09 -0.04 7.22 7.04 2dk7A16 TRP 22 HE1 -0.06 -0.03 -0.11 -0.04 10.20 9.96 2dk7A16 TRP 22 HE3 0.11 -0.03 -0.40 -0.04 7.59 7.24 2dk7A16 TRP 22 HZ2 -0.05 -0.05 -0.06 -0.04 7.44 7.23 2dk7A16 TRP 22 HZ3 0.10 0.26 -0.20 -0.04 7.13 7.25 2dk7A16 TRP 22 HH2 0.00 -0.02 -0.11 -0.04 7.19 7.02 2dk7A16 CYS 23 H 0.21 0.59 0.41 -0.55 8.50 9.16 2dk7A16 CYS 23 HA 0.06 0.09 1.12 -0.75 4.58 5.10 2dk7A16 CYS 23 HB2 0.04 -0.04 -0.24 -0.04 2.97 2.68 2dk7A16 CYS 23 HB3 0.03 0.02 -0.11 -0.04 2.97 2.87 2dk7A16 VAL 24 H -0.05 0.46 0.23 -0.55 8.24 8.33 2dk7A16 VAL 24 HA -0.57 0.09 0.50 -0.75 4.13 3.40 2dk7A16 VAL 24 HB -0.36 -0.01 0.19 -0.04 2.12 1.91 2dk7A16 VAL 24 HG13 -1.48 0.01 -0.16 -0.04 0.97 -0.71 2dk7A16 VAL 24 HG23 -0.07 0.00 -0.02 -0.04 0.95 0.82 2dk7A16 VAL 25 H -0.76 0.57 0.56 -0.55 8.24 8.06 2dk7A16 VAL 25 HA -0.27 0.25 1.13 -0.75 4.13 4.49 2dk7A16 VAL 25 HB -1.72 0.00 0.20 -0.04 2.12 0.56 2dk7A16 VAL 25 HG13 -0.23 0.00 -0.02 -0.04 0.97 0.68 2dk7A16 VAL 25 HG23 -0.12 -0.00 -0.05 -0.04 0.95 0.74 2dk7A16 TRP 26 H 0.24 0.68 0.46 -0.55 7.97 8.80 2dk7A16 TRP 26 HA -0.18 0.19 0.99 -0.75 4.62 4.87 2dk7A16 TRP 26 HB2 -0.22 -0.11 0.18 -0.04 3.23 3.04 2dk7A16 TRP 26 HB3 -0.27 0.08 0.17 -0.04 3.23 3.17 2dk7A16 TRP 26 HD1 -0.02 0.03 -0.16 -0.04 7.22 7.03 2dk7A16 TRP 26 HE1 0.05 0.14 -0.07 -0.04 10.20 10.29 2dk7A16 TRP 26 HE3 -0.08 0.13 0.03 -0.04 7.59 7.62 2dk7A16 TRP 26 HZ2 0.01 0.24 -0.16 -0.04 7.44 7.48 2dk7A16 TRP 26 HZ3 -0.02 -0.08 -0.04 -0.04 7.13 6.94 2dk7A16 TRP 26 HH2 -0.00 0.00 -0.05 -0.04 7.19 7.10 2dk7A16 THR 27 H 0.22 0.69 0.36 -0.55 8.28 8.99 2dk7A16 THR 27 HA 0.17 0.19 0.91 -0.75 4.39 4.91 2dk7A16 THR 27 HB 0.25 -0.19 0.08 -0.04 4.32 4.42 2dk7A16 THR 27 HG23 0.47 0.05 -0.32 -0.04 1.22 1.38 2dk7A16 GLY 28 H 0.12 0.25 0.17 -0.55 8.43 8.42 2dk7A16 GLY 28 HA2 0.04 0.18 0.58 -0.51 4.01 4.30 2dk7A16 GLY 28 HA3 0.06 0.05 0.37 -0.51 4.01 3.98 2dk7A16 ASP 29 H 0.12 0.03 -0.20 -0.55 8.40 7.80 2dk7A16 ASP 29 HA 0.05 0.21 0.63 -0.75 4.63 4.76 2dk7A16 ASP 29 HB2 0.05 -0.06 0.09 -0.04 2.71 2.75 2dk7A16 ASP 29 HB3 0.05 0.01 0.10 -0.04 2.70 2.82 2dk7A16 GLU 30 H 0.07 0.31 -0.80 -0.55 8.60 7.64 2dk7A16 GLU 30 HA 0.11 0.07 0.25 -0.75 4.29 3.96 2dk7A16 GLU 30 HB2 0.06 0.02 -0.29 -0.04 2.09 1.84 2dk7A16 GLU 30 HB3 0.09 0.01 0.22 -0.04 1.99 2.26 2dk7A16 GLU 30 HG2 0.09 0.03 0.05 -0.04 2.34 2.47 2dk7A16 GLU 30 HG3 0.06 0.01 -0.01 -0.04 2.34 2.36 2dk7A16 ARG 31 H 0.18 -0.03 -0.42 -0.55 8.46 7.63 2dk7A16 ARG 31 HA 0.17 0.25 0.87 -0.75 4.34 4.88 2dk7A16 ARG 31 HB2 0.23 -0.15 -0.14 -0.04 1.90 1.80 2dk7A16 ARG 31 HB3 0.44 0.02 -0.04 -0.04 1.80 2.18 2dk7A16 ARG 31 HG2 0.08 0.23 -0.17 -0.04 1.67 1.76 2dk7A16 ARG 31 HG3 -0.01 -0.07 -0.04 -0.04 1.67 1.51 2dk7A16 ARG 31 HD2 0.04 -0.03 0.03 -0.04 3.22 3.23 2dk7A16 ARG 31 HD3 0.14 -0.02 0.14 -0.04 3.22 3.44 2dk7A16 VAL 32 H 0.15 0.27 0.17 -0.55 8.24 8.28 2dk7A16 VAL 32 HA -0.29 0.16 0.96 -0.75 4.13 4.21 2dk7A16 VAL 32 HB -0.64 -0.00 -0.19 -0.04 2.12 1.25 2dk7A16 VAL 32 HG13 -0.20 0.01 -0.02 -0.04 0.97 0.72 2dk7A16 VAL 32 HG23 -1.46 0.04 -0.22 -0.04 0.95 -0.73 2dk7A16 PHE 33 H -0.88 0.82 0.36 -0.55 8.34 8.09 2dk7A16 PHE 33 HA -0.40 0.20 0.92 -0.75 4.62 4.59 2dk7A16 PHE 33 HB2 -0.62 0.28 0.06 -0.04 3.15 2.83 2dk7A16 PHE 33 HB3 -1.14 -0.07 -0.11 -0.04 3.06 1.70 2dk7A16 PHE 33 HD2 -0.45 -0.03 -0.35 -0.04 7.28 6.41 2dk7A16 PHE 33 HE2 -0.21 -0.04 -0.19 -0.04 7.38 6.89 2dk7A16 PHE 33 HZ -0.22 -0.02 -0.08 -0.04 7.32 6.96 2dk7A16 PHE 34 H 0.18 0.44 0.19 -0.55 8.34 8.59 2dk7A16 PHE 34 HA -0.01 0.17 0.88 -0.75 4.62 4.91 2dk7A16 PHE 34 HB2 -0.19 -0.01 0.15 -0.04 3.15 3.05 2dk7A16 PHE 34 HB3 -0.00 -0.06 -0.01 -0.04 3.06 2.95 2dk7A16 PHE 34 HD2 -0.15 0.06 -0.22 -0.04 7.28 6.93 2dk7A16 PHE 34 HE2 -0.13 -0.01 -0.29 -0.04 7.38 6.92 2dk7A16 PHE 34 HZ -0.12 0.02 -0.12 -0.04 7.32 7.06 2dk7A16 TYR 35 H 0.29 0.45 0.38 -0.55 8.29 8.86 2dk7A16 TYR 35 HA 0.23 0.26 1.14 -0.75 4.56 5.43 2dk7A16 TYR 35 HB2 0.32 0.02 -0.01 -0.04 3.06 3.35 2dk7A16 TYR 35 HB3 0.04 0.05 0.15 -0.04 2.98 3.18 2dk7A16 TYR 35 HD2 0.02 0.08 -0.08 -0.04 7.15 7.13 2dk7A16 TYR 35 HE2 -0.02 0.01 -0.18 -0.04 6.85 6.62 2dk7A16 ASN 36 H -0.63 0.62 0.24 -0.55 8.53 8.21 2dk7A16 ASN 36 HA -0.69 0.39 0.95 -0.75 4.76 4.66 2dk7A16 ASN 36 HB2 -1.57 0.07 -0.16 -0.04 2.88 1.18 2dk7A16 ASN 36 HB3 -0.70 -0.15 0.23 -0.04 2.79 2.13 2dk7A16 ASN 36 HD21 -1.27 0.03 -0.08 -0.04 7.03 5.67 2dk7A16 ASN 36 HD22 -0.55 0.05 -0.05 -0.04 7.74 7.15 2dk7A16 PRO 37 HA -0.26 0.10 0.42 -0.51 4.44 4.19 2dk7A16 PRO 37 HB2 -0.07 0.05 0.06 -0.04 2.28 2.29 2dk7A16 PRO 37 HB3 0.04 0.04 0.09 -0.04 2.02 2.14 2dk7A16 PRO 37 HG2 -0.18 0.05 0.01 -0.04 2.03 1.87 2dk7A16 PRO 37 HG3 -0.10 0.06 0.02 -0.04 2.03 1.97 2dk7A16 PRO 37 HD2 -0.42 0.41 0.27 -0.04 3.68 3.91 2dk7A16 PRO 37 HD3 -0.66 0.12 -0.04 -0.04 3.65 3.03 2dk7A16 THR 38 H -0.37 -0.01 -0.63 -0.55 8.28 6.73 2dk7A16 THR 38 HA -0.13 0.22 0.75 -0.75 4.39 4.48 2dk7A16 THR 38 HB -0.24 -0.05 0.02 -0.04 4.32 4.01 2dk7A16 THR 38 HG23 -0.11 0.01 -0.00 -0.04 1.22 1.08 2dk7A16 THR 39 H -0.30 0.05 -0.03 -0.55 8.28 7.44 2dk7A16 THR 39 HA -0.11 0.27 0.86 -0.75 4.39 4.66 2dk7A16 THR 39 HB -0.12 0.04 0.13 -0.04 4.32 4.33 2dk7A16 THR 39 HG23 -0.17 0.03 -0.15 -0.04 1.22 0.89 2dk7A16 ARG 40 H -0.18 0.11 -0.05 -0.55 8.46 7.78 2dk7A16 ARG 40 HA 0.06 0.02 0.29 -0.75 4.34 3.96 2dk7A16 ARG 40 HB2 -0.01 0.18 -0.13 -0.04 1.90 1.90 2dk7A16 ARG 40 HB3 0.04 -0.02 0.19 -0.04 1.80 1.96 2dk7A16 ARG 40 HG2 0.03 0.01 -0.05 -0.04 1.67 1.62 2dk7A16 ARG 40 HG3 -0.02 0.01 -0.29 -0.04 1.67 1.33 2dk7A16 ARG 40 HD2 0.02 -0.01 -0.00 -0.04 3.22 3.19 2dk7A16 ARG 40 HD3 0.02 -0.00 -0.03 -0.04 3.22 3.16 2dk7A16 LEU 41 H -0.22 0.10 -0.14 -0.55 8.37 7.57 2dk7A16 LEU 41 HA 0.03 0.22 0.86 -0.75 4.35 4.72 2dk7A16 LEU 41 HB2 -0.14 0.04 -0.07 -0.04 1.64 1.42 2dk7A16 LEU 41 HB3 -0.27 -0.08 -0.02 -0.04 1.64 1.23 2dk7A16 LEU 41 HG 0.07 -0.04 -0.04 -0.04 1.64 1.59 2dk7A16 LEU 41 HD13 0.28 0.02 -0.20 -0.04 0.93 0.99 2dk7A16 LEU 41 HD23 0.04 0.04 0.02 -0.04 0.89 0.95 2dk7A16 SER 42 H 0.11 0.26 0.13 -0.55 8.46 8.41 2dk7A16 SER 42 HA 0.34 0.24 1.00 -0.75 4.49 5.31 2dk7A16 SER 42 HB2 -0.14 0.04 -0.06 -0.04 3.95 3.75 2dk7A16 SER 42 HB3 0.21 -0.02 -0.12 -0.04 3.93 3.95 2dk7A16 MET 43 H 0.37 0.66 0.30 -0.55 8.47 9.26 2dk7A16 MET 43 HA 0.11 0.20 1.02 -0.75 4.52 5.09 2dk7A16 MET 43 HB2 0.16 0.18 0.11 -0.04 2.15 2.55 2dk7A16 MET 43 HB3 0.15 -0.08 0.15 -0.04 2.03 2.20 2dk7A16 MET 43 HG2 0.23 0.03 -0.40 -0.04 2.63 2.45 2dk7A16 MET 43 HG3 0.48 0.02 -0.07 -0.04 2.56 2.95 2dk7A16 MET 43 HE3 -0.02 0.01 -0.05 -0.04 2.10 2.00 2dk7A16 TRP 44 H 0.29 0.15 0.20 -0.55 7.97 8.07 2dk7A16 TRP 44 HA 0.16 0.14 0.71 -0.75 4.62 4.88 2dk7A16 TRP 44 HB2 0.04 -0.02 0.12 -0.04 3.23 3.32 2dk7A16 TRP 44 HB3 0.05 0.03 0.08 -0.04 3.23 3.35 2dk7A16 TRP 44 HD1 -0.02 0.02 -0.00 -0.04 7.22 7.18 2dk7A16 TRP 44 HE1 -0.12 0.04 -0.05 -0.04 10.20 10.04 2dk7A16 TRP 44 HE3 0.08 0.08 -0.03 -0.04 7.59 7.68 2dk7A16 TRP 44 HZ2 -0.15 0.02 -0.07 -0.04 7.44 7.19 2dk7A16 TRP 44 HZ3 0.13 -0.08 -0.25 -0.04 7.13 6.89 2dk7A16 TRP 44 HH2 0.04 -0.08 -0.14 -0.04 7.19 6.97 2dk7A16 ASP 45 H 0.25 -0.03 -0.06 -0.55 8.40 8.01 2dk7A16 ASP 45 HA 0.26 0.27 0.91 -0.75 4.63 5.32 2dk7A16 ASP 45 HB2 0.09 -0.05 -0.01 -0.04 2.71 2.70 2dk7A16 ASP 45 HB3 0.05 0.03 0.02 -0.04 2.70 2.76 2dk7A16 ARG 46 H 0.03 0.15 0.09 -0.55 8.46 8.17 2dk7A16 ARG 46 HA -1.61 0.13 0.51 -0.75 4.34 2.61 2dk7A16 ARG 46 HB2 -0.11 0.03 0.08 -0.04 1.90 1.86 2dk7A16 ARG 46 HB3 -0.25 -0.03 0.10 -0.04 1.80 1.58 2dk7A16 ARG 46 HG2 -1.29 0.01 -0.05 -0.04 1.67 0.30 2dk7A16 ARG 46 HG3 -0.26 0.01 -0.10 -0.04 1.67 1.29 2dk7A16 ARG 46 HD2 -0.28 -0.06 -0.18 -0.04 3.22 2.66 2dk7A16 ARG 46 HD3 -0.55 0.23 -0.25 -0.04 3.22 2.61 2dk7A16 PRO 47 HA -0.24 0.09 0.39 -0.51 4.44 4.18 2dk7A16 PRO 47 HB2 -0.31 -0.11 -0.01 -0.04 2.28 1.81 2dk7A16 PRO 47 HB3 -0.29 0.10 0.08 -0.04 2.02 1.86 2dk7A16 PRO 47 HG2 -1.67 -0.08 -0.02 -0.04 2.03 0.22 2dk7A16 PRO 47 HG3 -2.77 0.10 0.02 -0.04 2.03 -0.67 2dk7A16 PRO 47 HD2 -1.77 0.05 0.20 -0.04 3.68 2.12 2dk7A16 PRO 47 HD3 -0.92 0.46 0.33 -0.04 3.65 3.48 2dk7A16 ASP 48 H -0.12 0.18 0.17 -0.55 8.40 8.08 2dk7A16 ASP 48 HA -0.12 0.13 0.45 -0.75 4.63 4.33 2dk7A16 ASP 48 HB2 -0.04 0.09 -0.01 -0.04 2.71 2.71 2dk7A16 ASP 48 HB3 -0.05 0.06 0.13 -0.04 2.70 2.80 2dk7A16 ASP 49 H -0.03 0.07 -0.09 -0.55 8.40 7.81 2dk7A16 ASP 49 HA 0.03 0.08 0.27 -0.75 4.63 4.26 2dk7A16 ASP 49 HB2 0.27 -0.06 -0.04 -0.04 2.71 2.85 2dk7A16 ASP 49 HB3 0.31 0.04 -0.02 -0.04 2.70 2.99 2dk7A16 LEU 50 H -0.31 0.10 -1.12 -0.55 8.37 6.48 2dk7A16 LEU 50 HA -0.14 0.11 0.81 -0.75 4.35 4.37 2dk7A16 LEU 50 HB2 -0.67 0.16 -0.03 -0.04 1.64 1.06 2dk7A16 LEU 50 HB3 -0.35 -0.08 -0.03 -0.04 1.64 1.13 2dk7A16 LEU 50 HG -1.07 -0.09 -0.23 -0.04 1.64 0.21 2dk7A16 LEU 50 HD13 -1.19 0.01 -0.07 -0.04 0.93 -0.37 2dk7A16 LEU 50 HD23 0.01 -0.00 -0.06 -0.04 0.89 0.81 2dk7A16 ILE 51 H -0.22 0.22 0.16 -0.55 8.25 7.85 2dk7A16 ILE 51 HA -0.14 -0.07 0.36 -0.75 4.18 3.58 2dk7A16 ILE 51 HB -0.10 0.03 0.27 -0.04 1.89 2.06 2dk7A16 ILE 51 HG12 -0.14 -0.01 -0.04 -0.04 1.49 1.26 2dk7A16 ILE 51 HG13 -0.20 0.20 -0.35 -0.04 1.21 0.82 2dk7A16 ILE 51 HG23 -0.06 -0.01 -0.12 -0.04 0.93 0.70 2dk7A16 ILE 51 HD13 -0.09 -0.04 -0.04 -0.04 0.88 0.67 2dk7A16 GLY 52 H -0.07 0.12 0.21 -0.55 8.43 8.15 2dk7A16 GLY 52 HA2 -0.03 -0.04 0.35 -0.51 4.01 3.78 2dk7A16 GLY 52 HA3 -0.03 0.21 0.87 -0.51 4.01 4.55 2dk7A16 ARG 53 H -0.06 0.77 -0.02 -0.55 8.46 8.60 2dk7A16 ARG 53 HA -0.01 0.04 0.51 -0.75 4.34 4.12 2dk7A16 ARG 53 HB2 -0.05 0.22 0.22 -0.04 1.90 2.25 2dk7A16 ARG 53 HB3 -0.01 -0.30 0.08 -0.04 1.80 1.53 2dk7A16 ARG 53 HG2 -0.00 -0.03 0.07 -0.04 1.67 1.67 2dk7A16 ARG 53 HG3 -0.02 0.19 0.06 -0.04 1.67 1.85 2dk7A16 ARG 53 HD2 0.03 0.09 0.05 -0.04 3.22 3.34 2dk7A16 ARG 53 HD3 0.01 -0.09 0.07 -0.04 3.22 3.18 2dk7A16 ALA 54 H 0.00 0.15 0.26 -0.55 8.40 8.26 2dk7A16 ALA 54 HA 0.01 0.21 0.71 -0.75 4.34 4.51 2dk7A16 ALA 54 HB3 0.01 0.04 0.10 -0.04 1.41 1.52 2dk7A16 ASP 55 H 0.02 0.08 0.11 -0.55 8.40 8.05 2dk7A16 ASP 55 HA 0.03 0.12 0.48 -0.75 4.63 4.51 2dk7A16 ASP 55 HB2 0.04 0.09 0.04 -0.04 2.71 2.85 2dk7A16 ASP 55 HB3 0.03 0.05 0.15 -0.04 2.70 2.89 2dk7A16 VAL 56 H 0.02 0.08 -0.17 -0.55 8.24 7.63 2dk7A16 VAL 56 HA 0.07 0.08 0.29 -0.75 4.13 3.82 2dk7A16 VAL 56 HB -0.00 -0.00 0.04 -0.04 2.12 2.12 2dk7A16 VAL 56 HG13 -0.05 -0.01 -0.16 -0.04 0.97 0.71 2dk7A16 VAL 56 HG23 0.06 0.01 -0.11 -0.04 0.95 0.86 2dk7A16 ASP 57 H 0.03 0.06 -0.82 -0.55 8.40 7.12 2dk7A16 ASP 57 HA 0.06 0.09 0.47 -0.75 4.63 4.49 2dk7A16 ASP 57 HB2 0.01 0.09 0.07 -0.04 2.71 2.85 2dk7A16 ASP 57 HB3 0.03 0.07 0.11 -0.04 2.70 2.86 2dk7A16 LYS 58 H 0.04 0.57 0.09 -0.55 8.42 8.57 2dk7A16 LYS 58 HA 0.05 -0.00 0.36 -0.75 4.32 3.97 2dk7A16 LYS 58 HB2 0.04 0.00 0.15 -0.04 1.87 2.02 2dk7A16 LYS 58 HB3 0.05 0.03 0.18 -0.04 1.79 2.01 2dk7A16 LYS 58 HG2 0.05 0.07 -0.20 -0.04 1.46 1.33 2dk7A16 LYS 58 HG3 0.04 -0.03 0.03 -0.04 1.46 1.46 2dk7A16 LYS 58 HD2 0.03 -0.03 0.01 -0.04 1.69 1.65 2dk7A16 LYS 58 HD3 0.03 -0.00 -0.01 -0.04 1.68 1.66 2dk7A16 LYS 58 HE2 0.02 -0.02 -0.01 -0.04 2.99 2.94 2dk7A16 LYS 58 HE3 0.02 0.04 -0.02 -0.04 2.99 2.99 2dk7A16 ILE 59 H 0.08 0.51 -0.22 -0.55 8.25 8.07 2dk7A16 ILE 59 HA 0.15 0.07 0.26 -0.75 4.18 3.91 2dk7A16 ILE 59 HB 0.09 0.02 0.00 -0.04 1.89 1.97 2dk7A16 ILE 59 HG12 0.11 -0.01 -0.01 -0.04 1.49 1.54 2dk7A16 ILE 59 HG13 0.08 0.16 0.07 -0.04 1.21 1.47 2dk7A16 ILE 59 HG23 0.26 -0.01 -0.16 -0.04 0.93 0.98 2dk7A16 ILE 59 HD13 0.08 -0.03 -0.13 -0.04 0.88 0.75 2dk7A16 ILE 60 H 0.10 0.26 -0.32 -0.55 8.25 7.74 2dk7A16 ILE 60 HA 0.26 -0.03 0.26 -0.75 4.18 3.92 2dk7A16 ILE 60 HB 0.08 0.10 0.13 -0.04 1.89 2.17 2dk7A16 ILE 60 HG12 -0.25 -0.06 -0.06 -0.04 1.49 1.08 2dk7A16 ILE 60 HG13 -0.04 0.02 0.04 -0.04 1.21 1.19 2dk7A16 ILE 60 HG23 0.08 -0.02 -0.17 -0.04 0.93 0.78 2dk7A16 ILE 60 HD13 0.12 0.00 -0.06 -0.04 0.88 0.90 2dk7A16 GLN 61 H 0.10 0.55 -0.22 -0.55 8.47 8.36 2dk7A16 GLN 61 HA 0.08 -0.07 0.35 -0.75 4.36 3.97 2dk7A16 GLN 61 HB2 0.06 0.16 0.19 -0.04 2.15 2.52 2dk7A16 GLN 61 HB3 0.05 -0.08 -0.00 -0.04 2.02 1.94 2dk7A16 GLN 61 HG2 0.06 -0.06 -0.01 -0.04 2.40 2.35 2dk7A16 GLN 61 HG3 0.06 0.14 -0.22 -0.04 2.39 2.32 2dk7A16 GLN 61 HE21 0.04 0.03 -0.01 -0.04 6.97 6.99 2dk7A16 GLN 61 HE22 0.03 -0.05 -0.02 -0.04 7.69 7.60 2dk7A16 GLU 62 H 0.09 0.55 -0.13 -0.55 8.60 8.56 2dk7A16 GLU 62 HA 0.01 0.16 0.93 -0.75 4.29 4.64 2dk7A16 GLU 62 HB2 0.02 -0.02 0.15 -0.04 2.09 2.20 2dk7A16 GLU 62 HB3 -0.02 -0.03 0.05 -0.04 1.99 1.95 2dk7A16 GLU 62 HG2 0.00 0.03 -0.07 -0.04 2.34 2.26 2dk7A16 GLU 62 HG3 0.02 -0.07 -0.21 -0.04 2.34 2.04 2dk7A16 PRO 63 HA -0.06 0.18 0.44 -0.51 4.44 4.49 2dk7A16 PRO 63 HB2 -0.96 -0.19 -0.07 -0.04 2.28 1.01 2dk7A16 PRO 63 HB3 -0.09 0.08 0.04 -0.04 2.02 2.01 2dk7A16 PRO 63 HG2 -0.36 -0.13 0.03 -0.04 2.03 1.53 2dk7A16 PRO 63 HG3 0.05 0.05 0.02 -0.04 2.03 2.12 2dk7A16 PRO 63 HD2 -0.04 0.02 0.23 -0.04 3.68 3.85 2dk7A16 PRO 63 HD3 0.13 0.52 -0.24 -0.04 3.65 4.03 2dk7A16 PRO 64 HA -0.17 0.13 0.46 -0.51 4.44 4.35 2dk7A16 PRO 64 HB2 -0.12 0.06 -0.02 -0.04 2.28 2.15 2dk7A16 PRO 64 HB3 -0.08 0.06 0.10 -0.04 2.02 2.06 2dk7A16 PRO 64 HG2 -0.39 -0.11 0.10 -0.04 2.03 1.58 2dk7A16 PRO 64 HG3 -0.02 0.08 0.04 -0.04 2.03 2.09 2dk7A16 PRO 64 HD2 -1.61 0.09 0.19 -0.04 3.68 2.30 2dk7A16 PRO 64 HD3 -0.07 0.24 0.20 -0.04 3.65 3.98 2dk7A16 HIS 65 H -0.48 0.13 -0.02 -0.55 8.41 7.49 2dk7A16 HIS 65 HA -0.19 0.07 0.25 -0.75 4.63 4.01 2dk7A16 HIS 65 HB2 -0.20 0.04 -0.00 -0.04 3.26 3.07 2dk7A16 HIS 65 HB3 -0.46 -0.07 0.04 -0.04 3.20 2.66 2dk7A16 HIS 65 HD2 -0.13 0.01 -0.22 -0.04 6.97 6.58 2dk7A16 HIS 65 HE1 -0.37 0.05 -0.08 -0.04 7.75 7.30 2dk7A16 LYS 66 H -0.78 -0.03 -1.15 -0.55 8.42 5.91 2dk7A16 LYS 66 HA -0.46 0.05 0.50 -0.75 4.32 3.66 2dk7A16 LYS 66 HB2 -0.48 0.22 0.01 -0.04 1.87 1.58 2dk7A16 LYS 66 HB3 -0.27 -0.03 -0.07 -0.04 1.79 1.37 2dk7A16 LYS 66 HG2 -1.08 -0.08 -0.12 -0.04 1.46 0.13 2dk7A16 LYS 66 HG3 -0.31 0.05 -0.01 -0.04 1.46 1.15 2dk7A16 LYS 66 HD2 -0.09 -0.02 -0.01 -0.04 1.69 1.52 2dk7A16 LYS 66 HD3 -0.16 -0.00 -0.00 -0.04 1.68 1.48 2dk7A16 LYS 66 HE2 -0.17 0.04 0.07 -0.04 2.99 2.89 2dk7A16 LYS 66 HE3 -0.20 -0.01 -0.08 -0.04 2.99 2.66 2dk7A16 LYS 67 H -0.25 0.23 0.03 -0.55 8.42 7.87 2dk7A16 LYS 67 HA -0.11 -0.09 0.33 -0.75 4.32 3.70 2dk7A16 LYS 67 HB2 -0.10 -0.00 0.14 -0.04 1.87 1.86 2dk7A16 LYS 67 HB3 -0.11 0.12 0.21 -0.04 1.79 1.97 2dk7A16 LYS 67 HG2 -0.06 -0.01 -0.31 -0.04 1.46 1.04 2dk7A16 LYS 67 HG3 -0.06 -0.03 -0.05 -0.04 1.46 1.28 2dk7A16 LYS 67 HD2 -0.05 -0.01 -0.01 -0.04 1.69 1.58 2dk7A16 LYS 67 HD3 -0.05 -0.01 -0.02 -0.04 1.68 1.56 2dk7A16 LYS 67 HE2 -0.03 -0.01 -0.09 -0.04 2.99 2.82 2dk7A16 LYS 67 HE3 -0.03 -0.00 -0.06 -0.04 2.99 2.86 2dk7A16 SER 68 H -0.08 0.11 0.24 -0.55 8.46 8.18 2dk7A16 SER 68 HA -0.05 0.09 0.87 -0.75 4.49 4.64 2dk7A16 SER 68 HB2 -0.06 -0.02 0.18 -0.04 3.95 4.00 2dk7A16 SER 68 HB3 -0.04 -0.11 0.03 -0.04 3.93 3.77 2dk7A16 GLY 69 H -0.03 0.26 0.13 -0.55 8.43 8.24 2dk7A16 GLY 69 HA2 -0.02 0.01 0.33 -0.51 4.01 3.82 2dk7A16 GLY 69 HA3 -0.03 0.11 0.45 -0.51 4.01 4.03 2dk7A16 PRO 70 HA -0.01 -0.01 0.48 -0.51 4.44 4.38 2dk7A16 PRO 70 HB2 -0.01 0.02 -0.09 -0.04 2.28 2.16 2dk7A16 PRO 70 HB3 -0.01 0.01 0.09 -0.04 2.02 2.07 2dk7A16 PRO 70 HG2 -0.01 0.07 0.05 -0.04 2.03 2.10 2dk7A16 PRO 70 HG3 -0.01 0.04 0.06 -0.04 2.03 2.08 2dk7A16 PRO 70 HD2 -0.02 0.15 0.20 -0.04 3.68 3.97 2dk7A16 PRO 70 HD3 -0.02 0.12 0.18 -0.04 3.65 3.90 2dk7A16 SER 71 H -0.01 0.02 0.20 -0.55 8.46 8.12 2dk7A16 SER 71 HA -0.01 0.29 0.78 -0.75 4.49 4.80 2dk7A16 SER 71 HB2 -0.01 -0.08 0.19 -0.04 3.95 4.00 2dk7A16 SER 71 HB3 -0.01 -0.09 0.01 -0.04 3.93 3.80 2dk7A16 SER 72 H -0.01 0.03 0.13 -0.55 8.46 8.07 2dk7A16 SER 72 HA -0.01 0.01 0.31 -0.75 4.49 4.05 2dk7A16 SER 72 HB2 -0.01 0.01 0.16 -0.04 3.95 4.07 2dk7A16 SER 72 HB3 -0.01 -0.05 -0.06 -0.04 3.93 3.77 2dk7A16 GLY 73 H -0.01 -0.05 -0.41 -0.55 8.43 7.41 2dk7A16 GLY 73 HA2 -0.00 0.01 0.09 -0.51 4.01 3.60 2dk7A16 GLY 73 HA3 -0.00 0.26 0.53 -0.51 4.01 4.29