============================================================================= 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 -7.762 6.693 -3.044 -99.200 -91.000 TRP6 22 1.020 -5.666 5.622 -3.209 -99.200 -91.000 TRP 26 1.040 -11.303 -7.018 1.268 -99.200 -91.000 TRP6 26 1.020 -12.934 -5.712 0.173 -99.200 -91.000 PHE 33 1.000 -4.742 -4.047 -3.844 -99.200 -91.000 PHE 34 1.000 -7.034 1.464 1.716 -99.200 -91.000 TYR 35 0.840 -6.252 0.365 -9.387 -99.200 -91.000 TRP 44 1.040 1.165 -3.970 -0.177 -99.200 -91.000 TRP6 44 1.020 -0.261 -5.843 -0.023 -99.200 -91.000 HIS 65 0.900 -13.645 -11.307 1.601 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dk7A18 GLY 1 HA2 0.00 -0.09 0.20 -0.51 4.01 3.62 2dk7A18 GLY 1 HA3 0.00 -0.04 0.17 -0.51 4.01 3.63 2dk7A18 SER 2 H 0.00 0.19 0.08 -0.55 8.46 8.18 2dk7A18 SER 2 HA 0.00 0.07 0.64 -0.75 4.49 4.45 2dk7A18 SER 2 HB2 0.00 0.13 -0.07 -0.04 3.95 3.97 2dk7A18 SER 2 HB3 0.00 -0.03 -0.03 -0.04 3.93 3.83 2dk7A18 SER 3 H 0.00 0.24 0.16 -0.55 8.46 8.31 2dk7A18 SER 3 HA -0.00 0.18 0.85 -0.75 4.49 4.76 2dk7A18 SER 3 HB2 0.00 0.01 -0.01 -0.04 3.95 3.91 2dk7A18 SER 3 HB3 -0.00 -0.05 0.08 -0.04 3.93 3.92 2dk7A18 GLY 4 H -0.00 0.09 0.15 -0.55 8.43 8.13 2dk7A18 GLY 4 HA2 -0.00 0.04 0.28 -0.51 4.01 3.82 2dk7A18 GLY 4 HA3 0.00 0.20 0.79 -0.51 4.01 4.49 2dk7A18 SER 5 H -0.00 -0.02 0.09 -0.55 8.46 7.98 2dk7A18 SER 5 HA -0.01 0.06 0.40 -0.75 4.49 4.18 2dk7A18 SER 5 HB2 -0.02 0.09 0.04 -0.04 3.95 4.02 2dk7A18 SER 5 HB3 -0.01 -0.02 0.11 -0.04 3.93 3.98 2dk7A18 SER 6 H -0.01 0.14 0.29 -0.55 8.46 8.34 2dk7A18 SER 6 HA -0.00 0.14 0.69 -0.75 4.49 4.57 2dk7A18 SER 6 HB2 0.00 -0.00 0.10 -0.04 3.95 4.01 2dk7A18 SER 6 HB3 0.00 -0.03 0.08 -0.04 3.93 3.95 2dk7A18 GLY 7 H -0.00 0.23 0.16 -0.55 8.43 8.28 2dk7A18 GLY 7 HA2 -0.02 0.12 0.71 -0.51 4.01 4.31 2dk7A18 GLY 7 HA3 -0.01 0.05 0.20 -0.51 4.01 3.74 2dk7A18 LYS 8 H -0.00 0.10 0.13 -0.55 8.42 8.10 2dk7A18 LYS 8 HA 0.03 0.23 0.96 -0.75 4.32 4.79 2dk7A18 LYS 8 HB2 0.09 -0.02 0.10 -0.04 1.87 2.00 2dk7A18 LYS 8 HB3 0.07 0.02 0.02 -0.04 1.79 1.86 2dk7A18 LYS 8 HG2 0.04 -0.09 -0.32 -0.04 1.46 1.04 2dk7A18 LYS 8 HG3 0.10 0.02 -0.06 -0.04 1.46 1.48 2dk7A18 LYS 8 HD2 0.03 0.06 0.00 -0.04 1.69 1.74 2dk7A18 LYS 8 HD3 0.03 -0.00 -0.09 -0.04 1.68 1.59 2dk7A18 LYS 8 HE2 0.05 -0.01 -0.02 -0.04 2.99 2.98 2dk7A18 LYS 8 HE3 0.02 0.00 -0.00 -0.04 2.99 2.97 2dk7A18 ALA 9 H 0.02 0.12 0.18 -0.55 8.40 8.17 2dk7A18 ALA 9 HA 0.03 0.14 0.64 -0.75 4.34 4.40 2dk7A18 ALA 9 HB3 0.09 0.02 -0.04 -0.04 1.41 1.45 2dk7A18 LYS 10 H 0.03 0.13 0.13 -0.55 8.42 8.16 2dk7A18 LYS 10 HA 0.01 0.18 0.75 -0.75 4.32 4.51 2dk7A18 LYS 10 HB2 0.02 -0.05 0.10 -0.04 1.87 1.90 2dk7A18 LYS 10 HB3 0.02 0.16 0.01 -0.04 1.79 1.93 2dk7A18 LYS 10 HG2 0.00 -0.09 -0.14 -0.04 1.46 1.20 2dk7A18 LYS 10 HG3 0.01 0.00 -0.02 -0.04 1.46 1.41 2dk7A18 LYS 10 HD2 0.00 0.07 0.05 -0.04 1.69 1.77 2dk7A18 LYS 10 HD3 -0.01 -0.02 -0.04 -0.04 1.68 1.57 2dk7A18 LYS 10 HE2 0.01 0.04 -0.01 -0.04 2.99 2.98 2dk7A18 LYS 10 HE3 0.00 0.01 -0.01 -0.04 2.99 2.95 2dk7A18 PRO 11 HA 0.14 0.21 0.64 -0.51 4.44 4.92 2dk7A18 PRO 11 HB2 0.09 0.04 -0.01 -0.04 2.28 2.36 2dk7A18 PRO 11 HB3 0.19 0.03 0.12 -0.04 2.02 2.33 2dk7A18 PRO 11 HG2 0.04 0.02 0.05 -0.04 2.03 2.10 2dk7A18 PRO 11 HG3 0.05 0.02 0.06 -0.04 2.03 2.13 2dk7A18 PRO 11 HD2 0.02 0.06 0.23 -0.04 3.68 3.94 2dk7A18 PRO 11 HD3 0.03 0.17 0.23 -0.04 3.65 4.04 2dk7A18 VAL 12 H 0.11 0.34 -0.01 -0.55 8.24 8.13 2dk7A18 VAL 12 HA 0.03 0.17 0.69 -0.75 4.13 4.26 2dk7A18 VAL 12 HB -0.07 0.02 -0.00 -0.04 2.12 2.03 2dk7A18 VAL 12 HG13 0.01 0.03 -0.27 -0.04 0.97 0.69 2dk7A18 VAL 12 HG23 -0.10 0.03 -0.20 -0.04 0.95 0.64 2dk7A18 ALA 13 H 0.16 0.16 0.12 -0.55 8.40 8.29 2dk7A18 ALA 13 HA 0.09 0.19 0.62 -0.75 4.34 4.48 2dk7A18 ALA 13 HB3 0.07 0.02 -0.01 -0.04 1.41 1.44 2dk7A18 THR 14 H 0.17 0.26 0.16 -0.55 8.28 8.31 2dk7A18 THR 14 HA 0.13 0.15 0.69 -0.75 4.39 4.61 2dk7A18 THR 14 HB 0.07 0.00 -0.02 -0.04 4.32 4.33 2dk7A18 THR 14 HG23 0.04 0.00 -0.17 -0.04 1.22 1.05 2dk7A18 ALA 15 H 0.08 0.23 -0.05 -0.55 8.40 8.11 2dk7A18 ALA 15 HA 0.11 0.17 0.71 -0.75 4.34 4.57 2dk7A18 ALA 15 HB3 0.26 0.04 -0.00 -0.04 1.41 1.67 2dk7A18 PRO 16 HA 0.04 0.02 0.51 -0.51 4.44 4.51 2dk7A18 PRO 16 HB2 0.03 0.12 -0.08 -0.04 2.28 2.31 2dk7A18 PRO 16 HB3 0.03 -0.00 0.04 -0.04 2.02 2.05 2dk7A18 PRO 16 HG2 0.04 0.03 0.08 -0.04 2.03 2.14 2dk7A18 PRO 16 HG3 0.03 0.03 0.04 -0.04 2.03 2.09 2dk7A18 PRO 16 HD2 0.06 0.12 0.21 -0.04 3.68 4.03 2dk7A18 PRO 16 HD3 0.05 0.11 0.06 -0.04 3.65 3.84 2dk7A18 ILE 17 H 0.07 0.66 0.45 -0.55 8.25 8.88 2dk7A18 ILE 17 HA 0.07 0.06 0.50 -0.75 4.18 4.05 2dk7A18 ILE 17 HB 0.15 0.14 0.11 -0.04 1.89 2.24 2dk7A18 ILE 17 HG12 0.06 0.02 -0.05 -0.04 1.49 1.48 2dk7A18 ILE 17 HG13 0.12 0.03 -0.23 -0.04 1.21 1.09 2dk7A18 ILE 17 HG23 0.08 -0.02 -0.12 -0.04 0.93 0.83 2dk7A18 ILE 17 HD13 0.15 -0.05 -0.11 -0.04 0.88 0.82 2dk7A18 PRO 18 HA 0.03 0.07 0.43 -0.51 4.44 4.47 2dk7A18 PRO 18 HB2 0.03 -0.00 0.03 -0.04 2.28 2.29 2dk7A18 PRO 18 HB3 0.03 0.07 0.11 -0.04 2.02 2.19 2dk7A18 PRO 18 HG2 0.04 -0.10 0.15 -0.04 2.03 2.08 2dk7A18 PRO 18 HG3 0.04 0.06 0.09 -0.04 2.03 2.18 2dk7A18 PRO 18 HD2 0.06 -0.00 0.14 -0.04 3.68 3.84 2dk7A18 PRO 18 HD3 0.05 0.26 0.20 -0.04 3.65 4.13 2dk7A18 GLY 19 H 0.03 0.19 0.11 -0.55 8.43 8.21 2dk7A18 GLY 19 HA2 0.02 -0.01 0.39 -0.51 4.01 3.91 2dk7A18 GLY 19 HA3 0.03 0.12 0.72 -0.51 4.01 4.38 2dk7A18 THR 20 H 0.07 0.25 -0.61 -0.55 8.28 7.44 2dk7A18 THR 20 HA 0.08 0.19 0.78 -0.75 4.39 4.68 2dk7A18 THR 20 HB 0.31 0.00 0.04 -0.04 4.32 4.63 2dk7A18 THR 20 HG23 0.09 0.03 -0.03 -0.04 1.22 1.27 2dk7A18 PRO 21 HA -0.07 0.13 0.38 -0.51 4.44 4.37 2dk7A18 PRO 21 HB2 -0.31 -0.14 0.08 -0.04 2.28 1.87 2dk7A18 PRO 21 HB3 -0.14 0.07 0.11 -0.04 2.02 2.01 2dk7A18 PRO 21 HG2 -0.40 -0.02 0.00 -0.04 2.03 1.57 2dk7A18 PRO 21 HG3 -0.15 0.05 0.06 -0.04 2.03 1.95 2dk7A18 PRO 21 HD2 0.09 0.07 0.20 -0.04 3.68 3.99 2dk7A18 PRO 21 HD3 -0.01 0.22 0.21 -0.04 3.65 4.04 2dk7A18 TRP 22 H 0.20 -0.05 -0.66 -0.55 7.97 6.90 2dk7A18 TRP 22 HA -0.07 0.31 0.64 -0.75 4.62 4.75 2dk7A18 TRP 22 HB2 0.01 -0.03 -0.03 -0.04 3.23 3.14 2dk7A18 TRP 22 HB3 0.08 0.03 -0.04 -0.04 3.23 3.26 2dk7A18 TRP 22 HD1 -0.03 0.01 -0.10 -0.04 7.22 7.05 2dk7A18 TRP 22 HE1 -0.05 -0.03 -0.09 -0.04 10.20 9.99 2dk7A18 TRP 22 HE3 0.10 -0.01 -0.29 -0.04 7.59 7.36 2dk7A18 TRP 22 HZ2 -0.05 -0.04 -0.06 -0.04 7.44 7.25 2dk7A18 TRP 22 HZ3 0.09 0.19 -0.23 -0.04 7.13 7.15 2dk7A18 TRP 22 HH2 -0.01 -0.03 -0.15 -0.04 7.19 6.96 2dk7A18 CYS 23 H 0.21 0.50 0.46 -0.55 8.50 9.11 2dk7A18 CYS 23 HA 0.04 0.12 1.10 -0.75 4.58 5.09 2dk7A18 CYS 23 HB2 0.04 0.01 -0.10 -0.04 2.97 2.88 2dk7A18 CYS 23 HB3 0.08 0.01 0.08 -0.04 2.97 3.10 2dk7A18 VAL 24 H -0.11 0.80 0.27 -0.55 8.24 8.66 2dk7A18 VAL 24 HA -0.69 0.18 0.74 -0.75 4.13 3.60 2dk7A18 VAL 24 HB -0.36 0.00 0.18 -0.04 2.12 1.90 2dk7A18 VAL 24 HG13 -1.64 0.00 -0.18 -0.04 0.97 -0.90 2dk7A18 VAL 24 HG23 -0.16 0.01 -0.06 -0.04 0.95 0.70 2dk7A18 VAL 25 H -0.85 0.60 0.34 -0.55 8.24 7.77 2dk7A18 VAL 25 HA -0.26 0.18 0.94 -0.75 4.13 4.24 2dk7A18 VAL 25 HB -2.03 -0.01 0.13 -0.04 2.12 0.17 2dk7A18 VAL 25 HG13 -0.03 0.04 0.04 -0.04 0.97 0.98 2dk7A18 VAL 25 HG23 -0.28 -0.02 -0.06 -0.04 0.95 0.55 2dk7A18 TRP 26 H 0.30 0.37 0.29 -0.55 7.97 8.38 2dk7A18 TRP 26 HA -0.06 0.23 1.02 -0.75 4.62 5.06 2dk7A18 TRP 26 HB2 -0.14 -0.14 0.11 -0.04 3.23 3.02 2dk7A18 TRP 26 HB3 -0.17 0.08 0.17 -0.04 3.23 3.27 2dk7A18 TRP 26 HD1 0.01 0.04 -0.14 -0.04 7.22 7.08 2dk7A18 TRP 26 HE1 0.05 0.14 -0.07 -0.04 10.20 10.28 2dk7A18 TRP 26 HE3 -0.06 -0.13 -0.17 -0.04 7.59 7.20 2dk7A18 TRP 26 HZ2 -0.00 0.23 -0.21 -0.04 7.44 7.42 2dk7A18 TRP 26 HZ3 -0.03 -0.11 -0.09 -0.04 7.13 6.86 2dk7A18 TRP 26 HH2 -0.01 0.01 -0.07 -0.04 7.19 7.07 2dk7A18 THR 27 H 0.25 0.62 0.36 -0.55 8.28 8.96 2dk7A18 THR 27 HA 0.14 0.15 0.91 -0.75 4.39 4.84 2dk7A18 THR 27 HB 0.18 -0.16 0.06 -0.04 4.32 4.36 2dk7A18 THR 27 HG23 0.23 0.04 -0.30 -0.04 1.22 1.15 2dk7A18 GLY 28 H 0.09 0.26 0.16 -0.55 8.43 8.39 2dk7A18 GLY 28 HA2 0.03 0.16 0.57 -0.51 4.01 4.26 2dk7A18 GLY 28 HA3 0.05 0.08 0.36 -0.51 4.01 3.99 2dk7A18 ASP 29 H 0.11 0.03 -0.21 -0.55 8.40 7.78 2dk7A18 ASP 29 HA 0.05 0.19 0.56 -0.75 4.63 4.68 2dk7A18 ASP 29 HB2 0.08 -0.04 0.05 -0.04 2.71 2.75 2dk7A18 ASP 29 HB3 0.09 0.00 0.06 -0.04 2.70 2.82 2dk7A18 GLU 30 H 0.07 0.34 -0.85 -0.55 8.60 7.62 2dk7A18 GLU 30 HA 0.11 0.07 0.25 -0.75 4.29 3.96 2dk7A18 GLU 30 HB2 0.06 0.02 -0.27 -0.04 2.09 1.87 2dk7A18 GLU 30 HB3 0.09 0.00 0.21 -0.04 1.99 2.25 2dk7A18 GLU 30 HG2 0.06 0.05 0.04 -0.04 2.34 2.45 2dk7A18 GLU 30 HG3 0.05 -0.02 -0.01 -0.04 2.34 2.32 2dk7A18 ARG 31 H 0.18 0.01 -0.37 -0.55 8.46 7.72 2dk7A18 ARG 31 HA 0.17 0.24 0.83 -0.75 4.34 4.83 2dk7A18 ARG 31 HB2 0.26 -0.14 -0.18 -0.04 1.90 1.79 2dk7A18 ARG 31 HB3 0.44 0.00 -0.06 -0.04 1.80 2.15 2dk7A18 ARG 31 HG2 0.09 0.25 -0.18 -0.04 1.67 1.80 2dk7A18 ARG 31 HG3 0.04 -0.07 -0.06 -0.04 1.67 1.54 2dk7A18 ARG 31 HD2 0.12 -0.03 0.03 -0.04 3.22 3.29 2dk7A18 ARG 31 HD3 0.16 -0.02 0.15 -0.04 3.22 3.47 2dk7A18 VAL 32 H 0.17 0.27 0.16 -0.55 8.24 8.29 2dk7A18 VAL 32 HA -0.15 0.15 0.93 -0.75 4.13 4.30 2dk7A18 VAL 32 HB -0.60 -0.02 -0.19 -0.04 2.12 1.27 2dk7A18 VAL 32 HG13 -0.16 0.00 -0.04 -0.04 0.97 0.73 2dk7A18 VAL 32 HG23 -1.37 0.04 -0.25 -0.04 0.95 -0.67 2dk7A18 PHE 33 H -0.49 0.74 0.34 -0.55 8.34 8.37 2dk7A18 PHE 33 HA -0.17 0.26 0.93 -0.75 4.62 4.89 2dk7A18 PHE 33 HB2 -0.34 0.27 0.10 -0.04 3.15 3.14 2dk7A18 PHE 33 HB3 -0.65 -0.08 -0.10 -0.04 3.06 2.19 2dk7A18 PHE 33 HD2 -0.24 0.03 -0.26 -0.04 7.28 6.77 2dk7A18 PHE 33 HE2 -0.16 -0.01 -0.16 -0.04 7.38 7.01 2dk7A18 PHE 33 HZ -0.20 -0.01 -0.06 -0.04 7.32 7.00 2dk7A18 PHE 34 H 0.41 0.50 0.22 -0.55 8.34 8.91 2dk7A18 PHE 34 HA -0.07 0.35 1.08 -0.75 4.62 5.23 2dk7A18 PHE 34 HB2 -0.08 -0.03 0.17 -0.04 3.15 3.17 2dk7A18 PHE 34 HB3 0.11 -0.05 0.04 -0.04 3.06 3.12 2dk7A18 PHE 34 HD2 -0.11 0.06 -0.21 -0.04 7.28 6.97 2dk7A18 PHE 34 HE2 -0.11 -0.00 -0.25 -0.04 7.38 6.98 2dk7A18 PHE 34 HZ -0.11 0.01 -0.11 -0.04 7.32 7.06 2dk7A18 TYR 35 H 0.22 0.48 0.44 -0.55 8.29 8.88 2dk7A18 TYR 35 HA 0.21 0.26 1.13 -0.75 4.56 5.40 2dk7A18 TYR 35 HB2 0.23 0.03 -0.04 -0.04 3.06 3.24 2dk7A18 TYR 35 HB3 -0.06 -0.00 0.10 -0.04 2.98 2.98 2dk7A18 TYR 35 HD2 0.00 0.03 -0.13 -0.04 7.15 7.01 2dk7A18 TYR 35 HE2 -0.03 0.03 -0.14 -0.04 6.85 6.66 2dk7A18 ASN 36 H -0.78 0.35 0.12 -0.55 8.53 7.68 2dk7A18 ASN 36 HA -0.80 0.40 0.93 -0.75 4.76 4.54 2dk7A18 ASN 36 HB2 -1.97 0.09 -0.13 -0.04 2.88 0.83 2dk7A18 ASN 36 HB3 -0.81 -0.19 0.23 -0.04 2.79 1.98 2dk7A18 ASN 36 HD21 -1.83 0.03 -0.09 -0.04 7.03 5.10 2dk7A18 ASN 36 HD22 -0.61 0.04 -0.05 -0.04 7.74 7.08 2dk7A18 PRO 37 HA -0.24 0.09 0.42 -0.51 4.44 4.21 2dk7A18 PRO 37 HB2 -0.05 0.06 0.06 -0.04 2.28 2.30 2dk7A18 PRO 37 HB3 0.13 0.03 0.09 -0.04 2.02 2.22 2dk7A18 PRO 37 HG2 -0.17 0.05 0.02 -0.04 2.03 1.89 2dk7A18 PRO 37 HG3 -0.06 0.05 0.03 -0.04 2.03 2.01 2dk7A18 PRO 37 HD2 -0.45 0.48 0.29 -0.04 3.68 3.97 2dk7A18 PRO 37 HD3 -0.65 0.09 -0.04 -0.04 3.65 3.01 2dk7A18 THR 38 H -0.39 -0.01 -0.60 -0.55 8.28 6.73 2dk7A18 THR 38 HA -0.13 0.23 0.77 -0.75 4.39 4.50 2dk7A18 THR 38 HB -0.25 -0.06 0.03 -0.04 4.32 4.00 2dk7A18 THR 38 HG23 -0.11 0.01 -0.00 -0.04 1.22 1.08 2dk7A18 THR 39 H -0.34 0.02 -0.05 -0.55 8.28 7.36 2dk7A18 THR 39 HA -0.12 0.28 0.85 -0.75 4.39 4.65 2dk7A18 THR 39 HB -0.12 0.04 0.13 -0.04 4.32 4.34 2dk7A18 THR 39 HG23 -0.15 0.04 -0.16 -0.04 1.22 0.91 2dk7A18 ARG 40 H -0.21 0.11 -0.09 -0.55 8.46 7.71 2dk7A18 ARG 40 HA -0.00 0.02 0.30 -0.75 4.34 3.90 2dk7A18 ARG 40 HB2 -0.02 0.14 -0.08 -0.04 1.90 1.91 2dk7A18 ARG 40 HB3 0.03 -0.03 0.15 -0.04 1.80 1.91 2dk7A18 ARG 40 HG2 0.01 0.01 -0.05 -0.04 1.67 1.60 2dk7A18 ARG 40 HG3 -0.04 -0.01 -0.33 -0.04 1.67 1.25 2dk7A18 ARG 40 HD2 -0.01 0.01 -0.08 -0.04 3.22 3.10 2dk7A18 ARG 40 HD3 0.01 -0.01 -0.02 -0.04 3.22 3.16 2dk7A18 LEU 41 H -0.30 0.09 -0.20 -0.55 8.37 7.42 2dk7A18 LEU 41 HA 0.02 0.21 0.92 -0.75 4.35 4.75 2dk7A18 LEU 41 HB2 -0.14 0.08 -0.09 -0.04 1.64 1.46 2dk7A18 LEU 41 HB3 -0.27 -0.09 -0.00 -0.04 1.64 1.24 2dk7A18 LEU 41 HG 0.14 -0.06 -0.05 -0.04 1.64 1.63 2dk7A18 LEU 41 HD13 0.25 -0.04 -0.17 -0.04 0.93 0.93 2dk7A18 LEU 41 HD23 0.04 0.04 0.00 -0.04 0.89 0.93 2dk7A18 SER 42 H 0.12 0.26 0.13 -0.55 8.46 8.43 2dk7A18 SER 42 HA 0.39 0.34 1.10 -0.75 4.49 5.57 2dk7A18 SER 42 HB2 0.15 0.05 -0.03 -0.04 3.95 4.09 2dk7A18 SER 42 HB3 0.34 -0.06 -0.16 -0.04 3.93 4.01 2dk7A18 MET 43 H 0.43 0.60 0.31 -0.55 8.47 9.26 2dk7A18 MET 43 HA 0.12 0.18 1.01 -0.75 4.52 5.07 2dk7A18 MET 43 HB2 0.12 0.24 0.08 -0.04 2.15 2.55 2dk7A18 MET 43 HB3 0.13 -0.09 0.13 -0.04 2.03 2.16 2dk7A18 MET 43 HG2 0.22 0.03 -0.41 -0.04 2.63 2.43 2dk7A18 MET 43 HG3 0.37 0.02 -0.10 -0.04 2.56 2.82 2dk7A18 MET 43 HE3 -0.09 -0.01 -0.10 -0.04 2.10 1.86 2dk7A18 TRP 44 H 0.30 0.13 0.19 -0.55 7.97 8.05 2dk7A18 TRP 44 HA 0.18 0.12 0.58 -0.75 4.62 4.74 2dk7A18 TRP 44 HB2 0.05 -0.04 0.14 -0.04 3.23 3.34 2dk7A18 TRP 44 HB3 0.06 0.04 0.03 -0.04 3.23 3.33 2dk7A18 TRP 44 HD1 0.00 -0.00 0.02 -0.04 7.22 7.20 2dk7A18 TRP 44 HE1 -0.06 0.00 -0.04 -0.04 10.20 10.06 2dk7A18 TRP 44 HE3 0.08 0.07 -0.00 -0.04 7.59 7.70 2dk7A18 TRP 44 HZ2 -0.09 -0.02 -0.06 -0.04 7.44 7.22 2dk7A18 TRP 44 HZ3 0.06 -0.05 -0.17 -0.04 7.13 6.93 2dk7A18 TRP 44 HH2 -0.02 -0.05 -0.11 -0.04 7.19 6.97 2dk7A18 ASP 45 H 0.24 -0.05 -0.09 -0.55 8.40 7.95 2dk7A18 ASP 45 HA 0.28 0.29 0.89 -0.75 4.63 5.34 2dk7A18 ASP 45 HB2 0.12 -0.01 -0.03 -0.04 2.71 2.75 2dk7A18 ASP 45 HB3 0.02 -0.01 -0.07 -0.04 2.70 2.59 2dk7A18 ARG 46 H -0.09 0.14 0.09 -0.55 8.46 8.04 2dk7A18 ARG 46 HA -2.43 0.14 0.55 -0.75 4.34 1.84 2dk7A18 ARG 46 HB2 -0.31 0.04 0.04 -0.04 1.90 1.63 2dk7A18 ARG 46 HB3 -0.33 -0.04 0.12 -0.04 1.80 1.51 2dk7A18 ARG 46 HG2 -1.16 0.01 -0.05 -0.04 1.67 0.44 2dk7A18 ARG 46 HG3 -0.29 -0.00 -0.10 -0.04 1.67 1.23 2dk7A18 ARG 46 HD2 -0.43 0.03 -0.50 -0.04 3.22 2.28 2dk7A18 ARG 46 HD3 -0.38 -0.11 -0.20 -0.04 3.22 2.49 2dk7A18 PRO 47 HA -0.34 0.09 0.39 -0.51 4.44 4.08 2dk7A18 PRO 47 HB2 -0.50 -0.12 -0.00 -0.04 2.28 1.62 2dk7A18 PRO 47 HB3 -0.47 0.09 0.07 -0.04 2.02 1.66 2dk7A18 PRO 47 HG2 -1.93 -0.06 -0.03 -0.04 2.03 -0.04 2dk7A18 PRO 47 HG3 -3.52 0.10 0.00 -0.04 2.03 -1.43 2dk7A18 PRO 47 HD2 -1.80 0.07 0.20 -0.04 3.68 2.10 2dk7A18 PRO 47 HD3 -1.09 0.39 0.29 -0.04 3.65 3.19 2dk7A18 ASP 48 H -0.17 0.17 0.16 -0.55 8.40 8.01 2dk7A18 ASP 48 HA -0.15 0.12 0.46 -0.75 4.63 4.31 2dk7A18 ASP 48 HB2 -0.06 0.09 -0.02 -0.04 2.71 2.69 2dk7A18 ASP 48 HB3 -0.07 0.06 0.12 -0.04 2.70 2.76 2dk7A18 ASP 49 H -0.08 0.06 -0.08 -0.55 8.40 7.75 2dk7A18 ASP 49 HA 0.02 0.08 0.27 -0.75 4.63 4.25 2dk7A18 ASP 49 HB2 0.21 -0.05 -0.05 -0.04 2.71 2.78 2dk7A18 ASP 49 HB3 0.31 0.04 -0.01 -0.04 2.70 3.00 2dk7A18 LEU 50 H -0.36 0.05 -1.14 -0.55 8.37 6.38 2dk7A18 LEU 50 HA -0.11 0.11 0.77 -0.75 4.35 4.37 2dk7A18 LEU 50 HB2 -0.56 0.16 -0.02 -0.04 1.64 1.17 2dk7A18 LEU 50 HB3 -0.23 -0.07 -0.06 -0.04 1.64 1.25 2dk7A18 LEU 50 HG -0.99 -0.09 -0.20 -0.04 1.64 0.33 2dk7A18 LEU 50 HD13 -0.34 -0.00 -0.09 -0.04 0.93 0.46 2dk7A18 LEU 50 HD23 0.07 -0.00 -0.07 -0.04 0.89 0.85 2dk7A18 ILE 51 H -0.23 0.17 0.13 -0.55 8.25 7.78 2dk7A18 ILE 51 HA -0.12 -0.07 0.37 -0.75 4.18 3.61 2dk7A18 ILE 51 HB -0.10 0.04 0.24 -0.04 1.89 2.03 2dk7A18 ILE 51 HG12 -0.14 -0.02 -0.02 -0.04 1.49 1.27 2dk7A18 ILE 51 HG13 -0.22 0.24 -0.12 -0.04 1.21 1.07 2dk7A18 ILE 51 HG23 -0.06 -0.01 -0.10 -0.04 0.93 0.72 2dk7A18 ILE 51 HD13 -0.11 -0.01 -0.05 -0.04 0.88 0.66 2dk7A18 GLY 52 H -0.05 0.12 0.17 -0.55 8.43 8.12 2dk7A18 GLY 52 HA2 -0.02 -0.04 0.35 -0.51 4.01 3.79 2dk7A18 GLY 52 HA3 -0.03 0.23 0.88 -0.51 4.01 4.58 2dk7A18 ARG 53 H -0.04 0.68 -0.02 -0.55 8.46 8.53 2dk7A18 ARG 53 HA -0.00 0.08 0.66 -0.75 4.34 4.32 2dk7A18 ARG 53 HB2 -0.01 0.05 0.14 -0.04 1.90 2.04 2dk7A18 ARG 53 HB3 0.01 -0.16 0.11 -0.04 1.80 1.72 2dk7A18 ARG 53 HG2 0.00 -0.02 -0.01 -0.04 1.67 1.60 2dk7A18 ARG 53 HG3 -0.01 0.22 -0.00 -0.04 1.67 1.84 2dk7A18 ARG 53 HD2 0.02 0.03 0.07 -0.04 3.22 3.30 2dk7A18 ARG 53 HD3 0.03 -0.06 0.06 -0.04 3.22 3.21 2dk7A18 ALA 54 H 0.01 0.17 0.23 -0.55 8.40 8.25 2dk7A18 ALA 54 HA 0.01 0.17 0.61 -0.75 4.34 4.37 2dk7A18 ALA 54 HB3 0.01 0.04 0.09 -0.04 1.41 1.51 2dk7A18 ASP 55 H 0.02 0.09 0.07 -0.55 8.40 8.03 2dk7A18 ASP 55 HA 0.04 0.08 0.36 -0.75 4.63 4.35 2dk7A18 ASP 55 HB2 0.04 0.10 0.01 -0.04 2.71 2.82 2dk7A18 ASP 55 HB3 0.03 0.04 0.14 -0.04 2.70 2.87 2dk7A18 VAL 56 H 0.03 0.08 -0.28 -0.55 8.24 7.52 2dk7A18 VAL 56 HA 0.07 0.05 0.26 -0.75 4.13 3.76 2dk7A18 VAL 56 HB 0.03 -0.01 0.02 -0.04 2.12 2.12 2dk7A18 VAL 56 HG13 -0.01 -0.03 -0.15 -0.04 0.97 0.75 2dk7A18 VAL 56 HG23 0.13 0.00 -0.20 -0.04 0.95 0.83 2dk7A18 ASP 57 H 0.04 0.16 -0.50 -0.55 8.40 7.54 2dk7A18 ASP 57 HA 0.06 0.02 0.38 -0.75 4.63 4.34 2dk7A18 ASP 57 HB2 0.03 0.16 0.23 -0.04 2.71 3.08 2dk7A18 ASP 57 HB3 0.04 -0.01 -0.00 -0.04 2.70 2.68 2dk7A18 LYS 58 H 0.04 0.48 0.07 -0.55 8.42 8.45 2dk7A18 LYS 58 HA 0.05 -0.03 0.31 -0.75 4.32 3.90 2dk7A18 LYS 58 HB2 0.04 -0.02 0.09 -0.04 1.87 1.94 2dk7A18 LYS 58 HB3 0.05 0.05 0.05 -0.04 1.79 1.90 2dk7A18 LYS 58 HG2 0.04 0.06 -0.07 -0.04 1.46 1.45 2dk7A18 LYS 58 HG3 0.03 -0.03 0.03 -0.04 1.46 1.45 2dk7A18 LYS 58 HD2 0.02 -0.01 -0.02 -0.04 1.69 1.64 2dk7A18 LYS 58 HD3 0.03 -0.06 -0.03 -0.04 1.68 1.59 2dk7A18 LYS 58 HE2 0.03 -0.00 -0.03 -0.04 2.99 2.95 2dk7A18 LYS 58 HE3 0.03 0.05 -0.05 -0.04 2.99 2.98 2dk7A18 ILE 59 H 0.08 0.48 -0.33 -0.55 8.25 7.93 2dk7A18 ILE 59 HA 0.14 0.04 0.26 -0.75 4.18 3.87 2dk7A18 ILE 59 HB 0.08 0.12 0.07 -0.04 1.89 2.12 2dk7A18 ILE 59 HG12 0.10 -0.03 -0.03 -0.04 1.49 1.49 2dk7A18 ILE 59 HG13 0.08 0.14 0.00 -0.04 1.21 1.39 2dk7A18 ILE 59 HG23 0.24 -0.02 -0.14 -0.04 0.93 0.98 2dk7A18 ILE 59 HD13 0.07 -0.04 -0.14 -0.04 0.88 0.72 2dk7A18 ILE 60 H 0.10 0.38 -0.08 -0.55 8.25 8.09 2dk7A18 ILE 60 HA 0.34 -0.04 0.28 -0.75 4.18 4.00 2dk7A18 ILE 60 HB 0.08 0.04 0.13 -0.04 1.89 2.10 2dk7A18 ILE 60 HG12 -0.28 -0.06 -0.06 -0.04 1.49 1.05 2dk7A18 ILE 60 HG13 -0.08 0.03 0.05 -0.04 1.21 1.17 2dk7A18 ILE 60 HG23 0.09 -0.02 -0.16 -0.04 0.93 0.79 2dk7A18 ILE 60 HD13 0.08 -0.01 -0.09 -0.04 0.88 0.81 2dk7A18 GLN 61 H 0.10 0.63 -0.18 -0.55 8.47 8.48 2dk7A18 GLN 61 HA 0.08 -0.08 0.31 -0.75 4.36 3.93 2dk7A18 GLN 61 HB2 0.06 0.15 0.09 -0.04 2.15 2.40 2dk7A18 GLN 61 HB3 0.05 -0.07 -0.03 -0.04 2.02 1.92 2dk7A18 GLN 61 HG2 0.06 -0.04 -0.05 -0.04 2.40 2.33 2dk7A18 GLN 61 HG3 0.06 0.02 -0.41 -0.04 2.39 2.02 2dk7A18 GLN 61 HE21 0.04 0.02 -0.03 -0.04 6.97 6.95 2dk7A18 GLN 61 HE22 0.03 -0.04 -0.03 -0.04 7.69 7.60 2dk7A18 GLU 62 H 0.09 0.65 -0.26 -0.55 8.60 8.54 2dk7A18 GLU 62 HA -0.00 0.16 0.92 -0.75 4.29 4.62 2dk7A18 GLU 62 HB2 0.02 -0.03 0.09 -0.04 2.09 2.13 2dk7A18 GLU 62 HB3 -0.02 -0.02 0.04 -0.04 1.99 1.95 2dk7A18 GLU 62 HG2 -0.01 0.06 -0.01 -0.04 2.34 2.34 2dk7A18 GLU 62 HG3 0.02 -0.08 -0.27 -0.04 2.34 1.97 2dk7A18 PRO 63 HA -0.12 0.15 0.43 -0.51 4.44 4.39 2dk7A18 PRO 63 HB2 -0.95 -0.22 -0.08 -0.04 2.28 0.99 2dk7A18 PRO 63 HB3 -0.42 0.06 0.04 -0.04 2.02 1.65 2dk7A18 PRO 63 HG2 -0.41 -0.09 0.01 -0.04 2.03 1.50 2dk7A18 PRO 63 HG3 -0.01 0.03 0.01 -0.04 2.03 2.02 2dk7A18 PRO 63 HD2 -0.06 0.06 0.17 -0.04 3.68 3.81 2dk7A18 PRO 63 HD3 0.12 0.53 -0.18 -0.04 3.65 4.08 2dk7A18 PRO 64 HA -0.17 0.16 0.39 -0.51 4.44 4.32 2dk7A18 PRO 64 HB2 -0.11 0.01 -0.01 -0.04 2.28 2.13 2dk7A18 PRO 64 HB3 -0.07 0.07 0.09 -0.04 2.02 2.07 2dk7A18 PRO 64 HG2 -0.32 -0.13 0.11 -0.04 2.03 1.65 2dk7A18 PRO 64 HG3 -0.02 0.09 0.04 -0.04 2.03 2.11 2dk7A18 PRO 64 HD2 -1.41 0.08 0.17 -0.04 3.68 2.48 2dk7A18 PRO 64 HD3 -0.08 0.25 0.18 -0.04 3.65 3.96 2dk7A18 HIS 65 H -0.42 0.16 -0.02 -0.55 8.41 7.58 2dk7A18 HIS 65 HA -0.18 0.04 0.33 -0.75 4.63 4.07 2dk7A18 HIS 65 HB2 -0.18 0.06 0.05 -0.04 3.26 3.14 2dk7A18 HIS 65 HB3 -0.42 -0.06 0.04 -0.04 3.20 2.72 2dk7A18 HIS 65 HD2 -0.13 -0.01 -0.20 -0.04 6.97 6.58 2dk7A18 HIS 65 HE1 -0.37 0.06 -0.08 -0.04 7.75 7.32 2dk7A18 LYS 66 H -0.71 0.09 -1.28 -0.55 8.42 5.96 2dk7A18 LYS 66 HA -0.36 0.13 0.72 -0.75 4.32 4.05 2dk7A18 LYS 66 HB2 -0.60 0.09 -0.03 -0.04 1.87 1.29 2dk7A18 LYS 66 HB3 -0.28 0.02 0.18 -0.04 1.79 1.66 2dk7A18 LYS 66 HG2 -0.86 -0.06 -0.19 -0.04 1.46 0.31 2dk7A18 LYS 66 HG3 -0.39 0.01 -0.04 -0.04 1.46 0.99 2dk7A18 LYS 66 HD2 -0.07 -0.05 -0.00 -0.04 1.69 1.53 2dk7A18 LYS 66 HD3 -0.14 0.03 0.04 -0.04 1.68 1.56 2dk7A18 LYS 66 HE2 -0.14 0.10 0.02 -0.04 2.99 2.93 2dk7A18 LYS 66 HE3 -0.05 -0.04 -0.03 -0.04 2.99 2.83 2dk7A18 LYS 67 H -0.19 0.21 -0.35 -0.55 8.42 7.54 2dk7A18 LYS 67 HA -0.11 0.16 0.73 -0.75 4.32 4.35 2dk7A18 LYS 67 HB2 -0.07 -0.08 0.00 -0.04 1.87 1.68 2dk7A18 LYS 67 HB3 -0.11 0.04 0.11 -0.04 1.79 1.79 2dk7A18 LYS 67 HG2 -0.10 -0.04 0.12 -0.04 1.46 1.40 2dk7A18 LYS 67 HG3 -0.06 -0.08 -0.07 -0.04 1.46 1.21 2dk7A18 LYS 67 HD2 -0.06 -0.05 -0.01 -0.04 1.69 1.54 2dk7A18 LYS 67 HD3 -0.09 0.01 -0.09 -0.04 1.68 1.47 2dk7A18 LYS 67 HE2 -0.04 -0.00 -0.04 -0.04 2.99 2.86 2dk7A18 LYS 67 HE3 -0.04 -0.04 -0.03 -0.04 2.99 2.85 2dk7A18 SER 68 H -0.08 0.06 0.02 -0.55 8.46 7.91 2dk7A18 SER 68 HA -0.04 -0.07 0.30 -0.75 4.49 3.93 2dk7A18 SER 68 HB2 -0.03 -0.02 0.02 -0.04 3.95 3.88 2dk7A18 SER 68 HB3 -0.04 -0.02 0.13 -0.04 3.93 3.96 2dk7A18 GLY 69 H -0.03 0.05 0.02 -0.55 8.43 7.93 2dk7A18 GLY 69 HA2 -0.02 -0.08 0.31 -0.51 4.01 3.71 2dk7A18 GLY 69 HA3 -0.03 0.23 0.70 -0.51 4.01 4.40 2dk7A18 PRO 70 HA -0.02 -0.01 0.48 -0.51 4.44 4.38 2dk7A18 PRO 70 HB2 -0.02 0.02 0.03 -0.04 2.28 2.26 2dk7A18 PRO 70 HB3 -0.02 -0.02 0.10 -0.04 2.02 2.04 2dk7A18 PRO 70 HG2 -0.03 0.05 0.12 -0.04 2.03 2.13 2dk7A18 PRO 70 HG3 -0.03 0.02 0.08 -0.04 2.03 2.06 2dk7A18 PRO 70 HD2 -0.04 0.45 -0.02 -0.04 3.68 4.02 2dk7A18 PRO 70 HD3 -0.03 0.07 0.12 -0.04 3.65 3.77 2dk7A18 SER 71 H -0.01 0.13 0.27 -0.55 8.46 8.29 2dk7A18 SER 71 HA -0.02 0.03 0.44 -0.75 4.49 4.20 2dk7A18 SER 71 HB2 -0.01 -0.04 0.15 -0.04 3.95 4.00 2dk7A18 SER 71 HB3 -0.01 0.06 -0.02 -0.04 3.93 3.92 2dk7A18 SER 72 H -0.01 0.11 0.18 -0.55 8.46 8.19 2dk7A18 SER 72 HA -0.01 0.11 0.66 -0.75 4.49 4.50 2dk7A18 SER 72 HB2 -0.01 -0.03 0.04 -0.04 3.95 3.91 2dk7A18 SER 72 HB3 -0.01 0.09 0.07 -0.04 3.93 4.04 2dk7A18 GLY 73 H -0.01 0.15 0.07 -0.55 8.43 8.09 2dk7A18 GLY 73 HA2 -0.00 0.03 0.17 -0.51 4.01 3.69 2dk7A18 GLY 73 HA3 -0.01 0.24 0.70 -0.51 4.01 4.43