============================================================================= 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 -7.848 6.665 -2.909 -99.200 -91.000 TRP6 22 1.020 -5.751 5.610 -3.143 -99.200 -91.000 TRP 26 1.040 -11.661 -6.949 1.372 -99.200 -91.000 TRP6 26 1.020 -13.140 -5.543 0.190 -99.200 -91.000 PHE 33 1.000 -4.725 -4.068 -3.359 -99.200 -91.000 PHE 34 1.000 -7.170 1.660 1.805 -99.200 -91.000 TYR 35 0.840 -6.204 0.285 -9.259 -99.200 -91.000 TRP 44 1.040 1.482 -3.556 -0.430 -99.200 -91.000 TRP6 44 1.020 0.059 -5.435 -0.327 -99.200 -91.000 HIS 65 0.900 -13.941 -11.166 1.346 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dk7A1 GLY 1 HA2 0.01 -0.02 0.14 -0.51 4.01 3.62 2dk7A1 GLY 1 HA3 0.00 -0.04 0.21 -0.51 4.01 3.67 2dk7A1 SER 2 H 0.01 0.27 0.12 -0.55 8.46 8.31 2dk7A1 SER 2 HA 0.01 0.14 0.83 -0.75 4.49 4.71 2dk7A1 SER 2 HB2 0.01 -0.12 0.04 -0.04 3.95 3.84 2dk7A1 SER 2 HB3 0.01 0.07 -0.16 -0.04 3.93 3.81 2dk7A1 SER 3 H 0.01 0.09 0.14 -0.55 8.46 8.15 2dk7A1 SER 3 HA 0.01 0.17 0.73 -0.75 4.49 4.66 2dk7A1 SER 3 HB2 0.02 -0.01 0.08 -0.04 3.95 4.00 2dk7A1 SER 3 HB3 0.02 -0.01 0.17 -0.04 3.93 4.08 2dk7A1 GLY 4 H 0.02 -0.00 0.09 -0.55 8.43 7.98 2dk7A1 GLY 4 HA2 0.01 -0.01 0.27 -0.51 4.01 3.77 2dk7A1 GLY 4 HA3 0.02 0.29 0.81 -0.51 4.01 4.62 2dk7A1 SER 5 H 0.01 0.12 0.07 -0.55 8.46 8.11 2dk7A1 SER 5 HA 0.01 -0.02 0.40 -0.75 4.49 4.12 2dk7A1 SER 5 HB2 0.01 -0.02 0.15 -0.04 3.95 4.05 2dk7A1 SER 5 HB3 -0.00 0.13 0.04 -0.04 3.93 4.06 2dk7A1 SER 6 H 0.02 0.07 0.31 -0.55 8.46 8.32 2dk7A1 SER 6 HA 0.10 -0.07 0.33 -0.75 4.49 4.10 2dk7A1 SER 6 HB2 -0.02 -0.00 0.16 -0.04 3.95 4.05 2dk7A1 SER 6 HB3 0.13 -0.03 0.04 -0.04 3.93 4.03 2dk7A1 GLY 7 H 0.17 0.00 0.13 -0.55 8.43 8.19 2dk7A1 GLY 7 HA2 0.19 -0.08 0.38 -0.51 4.01 4.00 2dk7A1 GLY 7 HA3 0.47 0.07 0.35 -0.51 4.01 4.39 2dk7A1 LYS 8 H 0.10 0.09 0.03 -0.55 8.42 8.08 2dk7A1 LYS 8 HA 0.04 0.25 0.89 -0.75 4.32 4.75 2dk7A1 LYS 8 HB2 0.02 -0.01 0.11 -0.04 1.87 1.96 2dk7A1 LYS 8 HB3 0.03 0.06 -0.03 -0.04 1.79 1.80 2dk7A1 LYS 8 HG2 0.02 -0.01 0.17 -0.04 1.46 1.61 2dk7A1 LYS 8 HG3 0.01 0.01 0.07 -0.04 1.46 1.51 2dk7A1 LYS 8 HD2 0.04 -0.12 -0.06 -0.04 1.69 1.51 2dk7A1 LYS 8 HD3 -0.01 -0.00 0.03 -0.04 1.68 1.66 2dk7A1 LYS 8 HE2 -0.00 -0.01 -0.02 -0.04 2.99 2.92 2dk7A1 LYS 8 HE3 0.00 -0.00 -0.01 -0.04 2.99 2.95 2dk7A1 ALA 9 H 0.05 0.37 -0.10 -0.55 8.40 8.17 2dk7A1 ALA 9 HA 0.05 0.03 0.44 -0.75 4.34 4.11 2dk7A1 ALA 9 HB3 0.10 0.03 -0.05 -0.04 1.41 1.45 2dk7A1 LYS 10 H 0.04 0.11 0.13 -0.55 8.42 8.14 2dk7A1 LYS 10 HA 0.03 0.19 0.73 -0.75 4.32 4.51 2dk7A1 LYS 10 HB2 0.03 -0.05 0.12 -0.04 1.87 1.92 2dk7A1 LYS 10 HB3 0.03 0.14 0.05 -0.04 1.79 1.97 2dk7A1 LYS 10 HG2 0.02 -0.10 -0.07 -0.04 1.46 1.27 2dk7A1 LYS 10 HG3 0.01 0.00 0.01 -0.04 1.46 1.44 2dk7A1 LYS 10 HD2 0.01 0.01 0.01 -0.04 1.69 1.68 2dk7A1 LYS 10 HD3 0.00 0.08 0.02 -0.04 1.68 1.74 2dk7A1 LYS 10 HE2 -0.01 0.02 -0.04 -0.04 2.99 2.92 2dk7A1 LYS 10 HE3 0.00 -0.04 -0.08 -0.04 2.99 2.83 2dk7A1 PRO 11 HA 0.15 0.09 0.56 -0.51 4.44 4.73 2dk7A1 PRO 11 HB2 0.09 -0.01 -0.06 -0.04 2.28 2.26 2dk7A1 PRO 11 HB3 0.21 0.04 0.06 -0.04 2.02 2.29 2dk7A1 PRO 11 HG2 0.05 0.02 -0.03 -0.04 2.03 2.03 2dk7A1 PRO 11 HG3 0.07 0.03 0.01 -0.04 2.03 2.11 2dk7A1 PRO 11 HD2 0.03 0.05 0.21 -0.04 3.68 3.93 2dk7A1 PRO 11 HD3 0.05 0.20 0.20 -0.04 3.65 4.06 2dk7A1 VAL 12 H 0.11 0.43 0.08 -0.55 8.24 8.31 2dk7A1 VAL 12 HA 0.02 0.22 0.85 -0.75 4.13 4.46 2dk7A1 VAL 12 HB -0.06 0.03 -0.04 -0.04 2.12 2.01 2dk7A1 VAL 12 HG13 0.01 -0.01 -0.29 -0.04 0.97 0.63 2dk7A1 VAL 12 HG23 -0.11 0.02 -0.25 -0.04 0.95 0.57 2dk7A1 ALA 13 H 0.15 0.12 0.18 -0.55 8.40 8.30 2dk7A1 ALA 13 HA 0.08 0.20 0.71 -0.75 4.34 4.57 2dk7A1 ALA 13 HB3 -0.02 0.03 -0.01 -0.04 1.41 1.38 2dk7A1 THR 14 H 0.13 0.26 0.17 -0.55 8.28 8.29 2dk7A1 THR 14 HA 0.17 0.31 1.06 -0.75 4.39 5.18 2dk7A1 THR 14 HB 0.07 -0.01 -0.00 -0.04 4.32 4.34 2dk7A1 THR 14 HG23 0.03 0.02 -0.16 -0.04 1.22 1.07 2dk7A1 ALA 15 H 0.12 0.76 0.21 -0.55 8.40 8.95 2dk7A1 ALA 15 HA 0.12 0.16 0.77 -0.75 4.34 4.63 2dk7A1 ALA 15 HB3 0.26 0.02 -0.03 -0.04 1.41 1.61 2dk7A1 PRO 16 HA 0.06 0.04 0.57 -0.51 4.44 4.60 2dk7A1 PRO 16 HB2 0.04 0.09 -0.06 -0.04 2.28 2.31 2dk7A1 PRO 16 HB3 0.04 0.00 0.07 -0.04 2.02 2.09 2dk7A1 PRO 16 HG2 0.05 0.01 0.10 -0.04 2.03 2.15 2dk7A1 PRO 16 HG3 0.04 0.03 0.06 -0.04 2.03 2.12 2dk7A1 PRO 16 HD2 0.07 0.10 0.23 -0.04 3.68 4.05 2dk7A1 PRO 16 HD3 0.06 0.13 0.11 -0.04 3.65 3.91 2dk7A1 ILE 17 H 0.09 0.66 0.49 -0.55 8.25 8.93 2dk7A1 ILE 17 HA 0.08 0.06 0.54 -0.75 4.18 4.09 2dk7A1 ILE 17 HB 0.17 0.15 0.05 -0.04 1.89 2.23 2dk7A1 ILE 17 HG12 0.06 0.05 -0.04 -0.04 1.49 1.52 2dk7A1 ILE 17 HG13 0.13 -0.10 -0.25 -0.04 1.21 0.95 2dk7A1 ILE 17 HG23 0.10 -0.02 -0.13 -0.04 0.93 0.84 2dk7A1 ILE 17 HD13 0.15 -0.04 -0.08 -0.04 0.88 0.87 2dk7A1 PRO 18 HA 0.04 0.08 0.44 -0.51 4.44 4.49 2dk7A1 PRO 18 HB2 0.03 -0.01 0.01 -0.04 2.28 2.27 2dk7A1 PRO 18 HB3 0.04 0.08 0.11 -0.04 2.02 2.20 2dk7A1 PRO 18 HG2 0.05 -0.11 0.13 -0.04 2.03 2.05 2dk7A1 PRO 18 HG3 0.04 0.06 0.08 -0.04 2.03 2.18 2dk7A1 PRO 18 HD2 0.06 -0.01 0.16 -0.04 3.68 3.85 2dk7A1 PRO 18 HD3 0.06 0.29 0.22 -0.04 3.65 4.18 2dk7A1 GLY 19 H 0.03 0.17 0.11 -0.55 8.43 8.20 2dk7A1 GLY 19 HA2 0.03 -0.00 0.40 -0.51 4.01 3.92 2dk7A1 GLY 19 HA3 0.04 0.08 0.56 -0.51 4.01 4.18 2dk7A1 THR 20 H 0.08 0.39 -0.76 -0.55 8.28 7.44 2dk7A1 THR 20 HA 0.09 0.19 0.79 -0.75 4.39 4.70 2dk7A1 THR 20 HB 0.32 0.01 0.04 -0.04 4.32 4.65 2dk7A1 THR 20 HG23 0.09 0.04 -0.00 -0.04 1.22 1.31 2dk7A1 PRO 21 HA -0.06 0.13 0.39 -0.51 4.44 4.39 2dk7A1 PRO 21 HB2 -0.29 -0.11 0.07 -0.04 2.28 1.91 2dk7A1 PRO 21 HB3 -0.13 0.06 0.10 -0.04 2.02 2.01 2dk7A1 PRO 21 HG2 -0.37 -0.02 -0.01 -0.04 2.03 1.58 2dk7A1 PRO 21 HG3 -0.14 0.05 0.06 -0.04 2.03 1.95 2dk7A1 PRO 21 HD2 0.10 0.06 0.20 -0.04 3.68 4.00 2dk7A1 PRO 21 HD3 -0.00 0.22 0.21 -0.04 3.65 4.04 2dk7A1 TRP 22 H 0.21 -0.06 -0.69 -0.55 7.97 6.88 2dk7A1 TRP 22 HA -0.07 0.24 0.59 -0.75 4.62 4.63 2dk7A1 TRP 22 HB2 0.02 -0.02 -0.04 -0.04 3.23 3.15 2dk7A1 TRP 22 HB3 0.08 -0.02 -0.02 -0.04 3.23 3.22 2dk7A1 TRP 22 HD1 -0.03 0.02 -0.11 -0.04 7.22 7.06 2dk7A1 TRP 22 HE1 -0.05 -0.03 -0.10 -0.04 10.20 9.97 2dk7A1 TRP 22 HE3 0.10 -0.00 -0.39 -0.04 7.59 7.25 2dk7A1 TRP 22 HZ2 -0.05 -0.05 -0.06 -0.04 7.44 7.24 2dk7A1 TRP 22 HZ3 0.09 0.21 -0.29 -0.04 7.13 7.10 2dk7A1 TRP 22 HH2 -0.01 -0.03 -0.12 -0.04 7.19 7.00 2dk7A1 CYS 23 H 0.28 0.49 0.36 -0.55 8.50 9.08 2dk7A1 CYS 23 HA 0.07 0.03 1.06 -0.75 4.58 4.98 2dk7A1 CYS 23 HB2 0.13 -0.08 0.06 -0.04 2.97 3.04 2dk7A1 CYS 23 HB3 0.07 0.01 -0.23 -0.04 2.97 2.78 2dk7A1 VAL 24 H -0.05 0.33 0.23 -0.55 8.24 8.20 2dk7A1 VAL 24 HA -0.59 0.10 0.57 -0.75 4.13 3.46 2dk7A1 VAL 24 HB -0.35 0.01 0.11 -0.04 2.12 1.85 2dk7A1 VAL 24 HG13 -1.63 0.01 -0.16 -0.04 0.97 -0.85 2dk7A1 VAL 24 HG23 -0.18 -0.02 -0.00 -0.04 0.95 0.70 2dk7A1 VAL 25 H -0.93 0.69 0.44 -0.55 8.24 7.89 2dk7A1 VAL 25 HA -0.24 0.25 1.22 -0.75 4.13 4.60 2dk7A1 VAL 25 HB -2.18 -0.07 0.12 -0.04 2.12 -0.05 2dk7A1 VAL 25 HG13 -0.10 0.02 -0.00 -0.04 0.97 0.85 2dk7A1 VAL 25 HG23 -0.29 -0.01 -0.23 -0.04 0.95 0.38 2dk7A1 TRP 26 H 0.34 0.70 0.39 -0.55 7.97 8.86 2dk7A1 TRP 26 HA -0.07 0.23 0.97 -0.75 4.62 4.99 2dk7A1 TRP 26 HB2 -0.15 -0.12 0.18 -0.04 3.23 3.10 2dk7A1 TRP 26 HB3 -0.19 0.08 0.20 -0.04 3.23 3.29 2dk7A1 TRP 26 HD1 0.03 0.08 -0.01 -0.04 7.22 7.28 2dk7A1 TRP 26 HE1 0.05 0.18 -0.04 -0.04 10.20 10.34 2dk7A1 TRP 26 HE3 -0.06 0.16 -0.20 -0.04 7.59 7.45 2dk7A1 TRP 26 HZ2 -0.01 0.33 -0.29 -0.04 7.44 7.43 2dk7A1 TRP 26 HZ3 -0.03 0.00 -0.22 -0.04 7.13 6.85 2dk7A1 TRP 26 HH2 -0.02 0.01 -0.13 -0.04 7.19 7.01 2dk7A1 THR 27 H 0.22 0.52 0.24 -0.55 8.28 8.71 2dk7A1 THR 27 HA 0.14 0.17 0.88 -0.75 4.39 4.82 2dk7A1 THR 27 HB 0.17 -0.13 0.05 -0.04 4.32 4.37 2dk7A1 THR 27 HG23 0.31 0.05 -0.33 -0.04 1.22 1.21 2dk7A1 GLY 28 H 0.09 0.28 0.12 -0.55 8.43 8.38 2dk7A1 GLY 28 HA2 0.03 0.17 0.60 -0.51 4.01 4.30 2dk7A1 GLY 28 HA3 0.04 0.10 0.34 -0.51 4.01 3.98 2dk7A1 ASP 29 H 0.09 0.03 -0.23 -0.55 8.40 7.75 2dk7A1 ASP 29 HA 0.05 0.21 0.64 -0.75 4.63 4.77 2dk7A1 ASP 29 HB2 0.06 -0.03 0.04 -0.04 2.71 2.74 2dk7A1 ASP 29 HB3 0.07 -0.00 0.06 -0.04 2.70 2.79 2dk7A1 GLU 30 H 0.07 0.28 -0.79 -0.55 8.60 7.61 2dk7A1 GLU 30 HA 0.11 0.07 0.26 -0.75 4.29 3.98 2dk7A1 GLU 30 HB2 0.06 0.07 -0.18 -0.04 2.09 2.01 2dk7A1 GLU 30 HB3 0.08 0.00 0.19 -0.04 1.99 2.23 2dk7A1 GLU 30 HG2 0.07 0.02 0.05 -0.04 2.34 2.44 2dk7A1 GLU 30 HG3 0.05 0.01 -0.05 -0.04 2.34 2.31 2dk7A1 ARG 31 H 0.15 -0.05 -0.38 -0.55 8.46 7.62 2dk7A1 ARG 31 HA 0.13 0.26 0.85 -0.75 4.34 4.83 2dk7A1 ARG 31 HB2 0.19 -0.15 -0.16 -0.04 1.90 1.74 2dk7A1 ARG 31 HB3 0.26 -0.04 0.04 -0.04 1.80 2.03 2dk7A1 ARG 31 HG2 0.09 0.05 0.07 -0.04 1.67 1.84 2dk7A1 ARG 31 HG3 0.07 0.24 -0.16 -0.04 1.67 1.79 2dk7A1 ARG 31 HD2 0.07 -0.07 -0.04 -0.04 3.22 3.14 2dk7A1 ARG 31 HD3 0.09 0.02 0.02 -0.04 3.22 3.31 2dk7A1 VAL 32 H 0.13 0.26 0.14 -0.55 8.24 8.22 2dk7A1 VAL 32 HA -0.17 0.17 0.72 -0.75 4.13 4.10 2dk7A1 VAL 32 HB -0.58 0.08 -0.11 -0.04 2.12 1.46 2dk7A1 VAL 32 HG13 -0.21 -0.00 -0.08 -0.04 0.97 0.64 2dk7A1 VAL 32 HG23 -1.32 0.01 -0.21 -0.04 0.95 -0.62 2dk7A1 PHE 33 H -0.56 0.76 0.36 -0.55 8.34 8.35 2dk7A1 PHE 33 HA -0.20 0.20 0.82 -0.75 4.62 4.68 2dk7A1 PHE 33 HB2 -0.23 0.29 0.22 -0.04 3.15 3.39 2dk7A1 PHE 33 HB3 -0.29 -0.04 -0.04 -0.04 3.06 2.65 2dk7A1 PHE 33 HD2 -0.18 0.01 -0.19 -0.04 7.28 6.87 2dk7A1 PHE 33 HE2 -0.16 -0.03 -0.17 -0.04 7.38 6.98 2dk7A1 PHE 33 HZ -0.19 -0.01 -0.08 -0.04 7.32 7.00 2dk7A1 PHE 34 H 0.41 0.24 0.04 -0.55 8.34 8.48 2dk7A1 PHE 34 HA -0.08 0.21 0.93 -0.75 4.62 4.93 2dk7A1 PHE 34 HB2 -0.30 -0.02 0.06 -0.04 3.15 2.85 2dk7A1 PHE 34 HB3 -0.10 -0.04 -0.03 -0.04 3.06 2.85 2dk7A1 PHE 34 HD2 -0.18 0.01 -0.21 -0.04 7.28 6.86 2dk7A1 PHE 34 HE2 -0.14 0.00 -0.25 -0.04 7.38 6.96 2dk7A1 PHE 34 HZ -0.13 0.02 -0.12 -0.04 7.32 7.05 2dk7A1 TYR 35 H 0.30 0.46 0.30 -0.55 8.29 8.80 2dk7A1 TYR 35 HA 0.27 0.27 1.12 -0.75 4.56 5.47 2dk7A1 TYR 35 HB2 0.20 0.03 -0.04 -0.04 3.06 3.21 2dk7A1 TYR 35 HB3 -0.01 0.10 0.10 -0.04 2.98 3.13 2dk7A1 TYR 35 HD2 0.03 0.08 -0.09 -0.04 7.15 7.12 2dk7A1 TYR 35 HE2 -0.02 0.01 -0.17 -0.04 6.85 6.63 2dk7A1 ASN 36 H -0.67 0.50 0.18 -0.55 8.53 8.00 2dk7A1 ASN 36 HA -0.70 0.39 0.96 -0.75 4.76 4.65 2dk7A1 ASN 36 HB2 -1.70 0.06 -0.14 -0.04 2.88 1.07 2dk7A1 ASN 36 HB3 -0.71 -0.16 0.20 -0.04 2.79 2.09 2dk7A1 ASN 36 HD21 -1.65 0.02 -0.10 -0.04 7.03 5.25 2dk7A1 ASN 36 HD22 -0.62 0.04 -0.07 -0.04 7.74 7.06 2dk7A1 PRO 37 HA -0.26 0.09 0.41 -0.51 4.44 4.17 2dk7A1 PRO 37 HB2 -0.06 0.05 0.06 -0.04 2.28 2.29 2dk7A1 PRO 37 HB3 0.07 0.03 0.08 -0.04 2.02 2.16 2dk7A1 PRO 37 HG2 -0.17 0.06 0.01 -0.04 2.03 1.89 2dk7A1 PRO 37 HG3 -0.08 0.06 0.01 -0.04 2.03 1.98 2dk7A1 PRO 37 HD2 -0.40 0.46 0.28 -0.04 3.68 3.97 2dk7A1 PRO 37 HD3 -0.58 0.11 -0.07 -0.04 3.65 3.07 2dk7A1 THR 38 H -0.37 -0.01 -0.63 -0.55 8.28 6.71 2dk7A1 THR 38 HA -0.13 0.23 0.79 -0.75 4.39 4.54 2dk7A1 THR 38 HB -0.24 -0.05 0.01 -0.04 4.32 4.00 2dk7A1 THR 38 HG23 -0.11 0.01 -0.00 -0.04 1.22 1.08 2dk7A1 THR 39 H -0.33 0.04 -0.06 -0.55 8.28 7.38 2dk7A1 THR 39 HA -0.12 0.27 0.85 -0.75 4.39 4.64 2dk7A1 THR 39 HB -0.13 0.04 0.15 -0.04 4.32 4.33 2dk7A1 THR 39 HG23 -0.17 0.04 -0.15 -0.04 1.22 0.90 2dk7A1 ARG 40 H -0.17 0.10 -0.20 -0.55 8.46 7.64 2dk7A1 ARG 40 HA 0.05 0.04 0.29 -0.75 4.34 3.96 2dk7A1 ARG 40 HB2 -0.01 0.09 -0.17 -0.04 1.90 1.77 2dk7A1 ARG 40 HB3 0.04 -0.02 0.17 -0.04 1.80 1.94 2dk7A1 ARG 40 HG2 0.04 0.02 -0.01 -0.04 1.67 1.67 2dk7A1 ARG 40 HG3 -0.03 0.00 -0.21 -0.04 1.67 1.39 2dk7A1 ARG 40 HD2 -0.01 0.00 -0.08 -0.04 3.22 3.10 2dk7A1 ARG 40 HD3 0.01 -0.02 -0.01 -0.04 3.22 3.16 2dk7A1 LEU 41 H -0.24 0.10 -0.30 -0.55 8.37 7.38 2dk7A1 LEU 41 HA 0.03 0.20 0.91 -0.75 4.35 4.73 2dk7A1 LEU 41 HB2 -0.15 0.10 -0.04 -0.04 1.64 1.51 2dk7A1 LEU 41 HB3 -0.27 -0.10 0.00 -0.04 1.64 1.23 2dk7A1 LEU 41 HG 0.06 -0.04 -0.03 -0.04 1.64 1.59 2dk7A1 LEU 41 HD13 0.27 -0.00 -0.24 -0.04 0.93 0.91 2dk7A1 LEU 41 HD23 0.04 0.03 0.04 -0.04 0.89 0.96 2dk7A1 SER 42 H 0.11 0.24 0.12 -0.55 8.46 8.39 2dk7A1 SER 42 HA 0.36 0.23 1.04 -0.75 4.49 5.35 2dk7A1 SER 42 HB2 -0.01 0.08 0.02 -0.04 3.95 4.00 2dk7A1 SER 42 HB3 0.21 -0.03 -0.16 -0.04 3.93 3.91 2dk7A1 MET 43 H 0.35 0.43 0.23 -0.55 8.47 8.94 2dk7A1 MET 43 HA 0.07 0.20 0.93 -0.75 4.52 4.97 2dk7A1 MET 43 HB2 0.13 0.17 0.12 -0.04 2.15 2.52 2dk7A1 MET 43 HB3 0.12 -0.14 0.20 -0.04 2.03 2.17 2dk7A1 MET 43 HG2 0.20 0.02 -0.23 -0.04 2.63 2.59 2dk7A1 MET 43 HG3 0.42 0.03 -0.06 -0.04 2.56 2.91 2dk7A1 MET 43 HE3 -0.08 -0.01 -0.04 -0.04 2.10 1.94 2dk7A1 TRP 44 H 0.25 0.07 0.21 -0.55 7.97 7.96 2dk7A1 TRP 44 HA 0.12 0.22 0.88 -0.75 4.62 5.09 2dk7A1 TRP 44 HB2 0.03 -0.04 0.10 -0.04 3.23 3.28 2dk7A1 TRP 44 HB3 0.03 0.03 0.04 -0.04 3.23 3.30 2dk7A1 TRP 44 HD1 -0.01 -0.02 -0.05 -0.04 7.22 7.10 2dk7A1 TRP 44 HE1 -0.08 -0.04 -0.15 -0.04 10.20 9.89 2dk7A1 TRP 44 HE3 0.04 0.02 0.04 -0.04 7.59 7.65 2dk7A1 TRP 44 HZ2 -0.13 -0.05 -0.08 -0.04 7.44 7.13 2dk7A1 TRP 44 HZ3 0.02 -0.05 -0.11 -0.04 7.13 6.94 2dk7A1 TRP 44 HH2 -0.10 -0.02 -0.12 -0.04 7.19 6.91 2dk7A1 ASP 45 H 0.21 -0.06 0.11 -0.55 8.40 8.12 2dk7A1 ASP 45 HA 0.24 0.30 0.92 -0.75 4.63 5.34 2dk7A1 ASP 45 HB2 0.07 -0.07 0.01 -0.04 2.71 2.68 2dk7A1 ASP 45 HB3 0.02 0.04 0.04 -0.04 2.70 2.75 2dk7A1 ARG 46 H -0.03 0.16 0.09 -0.55 8.46 8.13 2dk7A1 ARG 46 HA -1.90 0.12 0.52 -0.75 4.34 2.32 2dk7A1 ARG 46 HB2 -0.11 0.04 0.06 -0.04 1.90 1.84 2dk7A1 ARG 46 HB3 -0.25 -0.02 0.13 -0.04 1.80 1.61 2dk7A1 ARG 46 HG2 -1.24 0.00 -0.05 -0.04 1.67 0.34 2dk7A1 ARG 46 HG3 -0.22 0.01 -0.10 -0.04 1.67 1.32 2dk7A1 ARG 46 HD2 -0.40 0.07 -0.48 -0.04 3.22 2.38 2dk7A1 ARG 46 HD3 -0.37 -0.10 -0.26 -0.04 3.22 2.45 2dk7A1 PRO 47 HA -0.25 0.10 0.40 -0.51 4.44 4.17 2dk7A1 PRO 47 HB2 -0.28 -0.12 0.01 -0.04 2.28 1.86 2dk7A1 PRO 47 HB3 -0.27 0.09 0.09 -0.04 2.02 1.88 2dk7A1 PRO 47 HG2 -1.57 -0.06 -0.03 -0.04 2.03 0.33 2dk7A1 PRO 47 HG3 -2.33 0.09 0.01 -0.04 2.03 -0.24 2dk7A1 PRO 47 HD2 -1.85 0.05 0.20 -0.04 3.68 2.04 2dk7A1 PRO 47 HD3 -0.95 0.44 0.33 -0.04 3.65 3.42 2dk7A1 ASP 48 H -0.12 0.18 0.17 -0.55 8.40 8.08 2dk7A1 ASP 48 HA -0.12 0.12 0.47 -0.75 4.63 4.34 2dk7A1 ASP 48 HB2 -0.04 0.10 -0.02 -0.04 2.71 2.71 2dk7A1 ASP 48 HB3 -0.05 0.06 0.13 -0.04 2.70 2.79 2dk7A1 ASP 49 H -0.04 0.06 -0.11 -0.55 8.40 7.76 2dk7A1 ASP 49 HA 0.04 0.09 0.27 -0.75 4.63 4.28 2dk7A1 ASP 49 HB2 0.28 -0.06 -0.04 -0.04 2.71 2.85 2dk7A1 ASP 49 HB3 0.39 0.04 -0.03 -0.04 2.70 3.06 2dk7A1 LEU 50 H -0.30 0.10 -1.09 -0.55 8.37 6.53 2dk7A1 LEU 50 HA -0.11 0.12 0.79 -0.75 4.35 4.40 2dk7A1 LEU 50 HB2 -0.59 0.15 -0.03 -0.04 1.64 1.13 2dk7A1 LEU 50 HB3 -0.26 -0.07 -0.05 -0.04 1.64 1.22 2dk7A1 LEU 50 HG -1.06 -0.08 -0.20 -0.04 1.64 0.26 2dk7A1 LEU 50 HD13 -0.56 -0.01 -0.08 -0.04 0.93 0.24 2dk7A1 LEU 50 HD23 0.03 -0.00 -0.07 -0.04 0.89 0.81 2dk7A1 ILE 51 H -0.20 0.16 0.12 -0.55 8.25 7.78 2dk7A1 ILE 51 HA -0.11 -0.07 0.37 -0.75 4.18 3.63 2dk7A1 ILE 51 HB -0.09 0.03 0.26 -0.04 1.89 2.05 2dk7A1 ILE 51 HG12 -0.12 -0.01 -0.02 -0.04 1.49 1.29 2dk7A1 ILE 51 HG13 -0.20 0.23 -0.17 -0.04 1.21 1.03 2dk7A1 ILE 51 HG23 -0.05 -0.01 -0.10 -0.04 0.93 0.73 2dk7A1 ILE 51 HD13 -0.09 -0.04 -0.06 -0.04 0.88 0.64 2dk7A1 GLY 52 H -0.05 0.13 0.18 -0.55 8.43 8.14 2dk7A1 GLY 52 HA2 -0.02 -0.04 0.35 -0.51 4.01 3.80 2dk7A1 GLY 52 HA3 -0.02 0.22 0.88 -0.51 4.01 4.58 2dk7A1 ARG 53 H -0.03 0.65 -0.03 -0.55 8.46 8.50 2dk7A1 ARG 53 HA 0.00 0.07 0.61 -0.75 4.34 4.27 2dk7A1 ARG 53 HB2 -0.01 0.06 0.14 -0.04 1.90 2.06 2dk7A1 ARG 53 HB3 0.01 -0.17 0.11 -0.04 1.80 1.71 2dk7A1 ARG 53 HG2 0.01 -0.02 -0.00 -0.04 1.67 1.61 2dk7A1 ARG 53 HG3 -0.01 0.19 -0.00 -0.04 1.67 1.81 2dk7A1 ARG 53 HD2 0.03 0.05 0.07 -0.04 3.22 3.32 2dk7A1 ARG 53 HD3 0.03 -0.06 0.07 -0.04 3.22 3.21 2dk7A1 ALA 54 H 0.01 0.15 0.23 -0.55 8.40 8.24 2dk7A1 ALA 54 HA 0.01 0.19 0.65 -0.75 4.34 4.44 2dk7A1 ALA 54 HB3 0.01 0.04 0.10 -0.04 1.41 1.52 2dk7A1 ASP 55 H 0.02 0.08 0.08 -0.55 8.40 8.04 2dk7A1 ASP 55 HA 0.04 0.08 0.38 -0.75 4.63 4.37 2dk7A1 ASP 55 HB2 0.04 0.00 0.13 -0.04 2.71 2.84 2dk7A1 ASP 55 HB3 0.04 0.09 0.07 -0.04 2.70 2.86 2dk7A1 VAL 56 H 0.03 0.09 -0.25 -0.55 8.24 7.56 2dk7A1 VAL 56 HA 0.07 0.05 0.27 -0.75 4.13 3.76 2dk7A1 VAL 56 HB 0.03 0.00 0.03 -0.04 2.12 2.14 2dk7A1 VAL 56 HG13 -0.00 -0.02 -0.17 -0.04 0.97 0.74 2dk7A1 VAL 56 HG23 0.14 0.00 -0.20 -0.04 0.95 0.85 2dk7A1 ASP 57 H 0.04 0.16 -0.56 -0.55 8.40 7.48 2dk7A1 ASP 57 HA 0.06 0.04 0.40 -0.75 4.63 4.37 2dk7A1 ASP 57 HB2 0.03 0.03 0.11 -0.04 2.71 2.83 2dk7A1 ASP 57 HB3 0.03 0.03 0.12 -0.04 2.70 2.84 2dk7A1 LYS 58 H 0.04 0.54 0.09 -0.55 8.42 8.54 2dk7A1 LYS 58 HA 0.05 -0.02 0.33 -0.75 4.32 3.93 2dk7A1 LYS 58 HB2 0.04 -0.03 0.10 -0.04 1.87 1.93 2dk7A1 LYS 58 HB3 0.05 0.05 0.15 -0.04 1.79 2.00 2dk7A1 LYS 58 HG2 0.05 0.06 -0.18 -0.04 1.46 1.35 2dk7A1 LYS 58 HG3 0.03 -0.03 0.02 -0.04 1.46 1.44 2dk7A1 LYS 58 HD2 0.03 -0.05 -0.02 -0.04 1.69 1.61 2dk7A1 LYS 58 HD3 0.04 0.00 -0.03 -0.04 1.68 1.65 2dk7A1 LYS 58 HE2 0.02 -0.01 -0.02 -0.04 2.99 2.94 2dk7A1 LYS 58 HE3 0.02 0.04 -0.04 -0.04 2.99 2.98 2dk7A1 ILE 59 H 0.08 0.53 -0.27 -0.55 8.25 8.03 2dk7A1 ILE 59 HA 0.16 0.06 0.27 -0.75 4.18 3.92 2dk7A1 ILE 59 HB 0.07 0.10 0.03 -0.04 1.89 2.06 2dk7A1 ILE 59 HG12 0.11 -0.01 -0.02 -0.04 1.49 1.53 2dk7A1 ILE 59 HG13 0.08 0.14 -0.03 -0.04 1.21 1.36 2dk7A1 ILE 59 HG23 0.29 -0.01 -0.14 -0.04 0.93 1.03 2dk7A1 ILE 59 HD13 0.08 -0.02 -0.10 -0.04 0.88 0.79 2dk7A1 ILE 60 H 0.08 0.36 -0.16 -0.55 8.25 7.98 2dk7A1 ILE 60 HA 0.27 -0.03 0.29 -0.75 4.18 3.95 2dk7A1 ILE 60 HB 0.05 0.08 0.10 -0.04 1.89 2.08 2dk7A1 ILE 60 HG12 -0.39 -0.06 -0.07 -0.04 1.49 0.93 2dk7A1 ILE 60 HG13 -0.15 0.02 0.04 -0.04 1.21 1.08 2dk7A1 ILE 60 HG23 0.03 -0.02 -0.12 -0.04 0.93 0.77 2dk7A1 ILE 60 HD13 0.03 -0.05 -0.09 -0.04 0.88 0.73 2dk7A1 GLN 61 H 0.11 0.57 -0.33 -0.55 8.47 8.27 2dk7A1 GLN 61 HA 0.09 -0.04 0.40 -0.75 4.36 4.06 2dk7A1 GLN 61 HB2 0.06 0.14 0.15 -0.04 2.15 2.45 2dk7A1 GLN 61 HB3 0.05 -0.09 -0.01 -0.04 2.02 1.92 2dk7A1 GLN 61 HG2 0.06 -0.04 -0.08 -0.04 2.40 2.29 2dk7A1 GLN 61 HG3 0.06 0.07 -0.46 -0.04 2.39 2.01 2dk7A1 GLN 61 HE21 0.04 0.03 -0.03 -0.04 6.97 6.96 2dk7A1 GLN 61 HE22 0.03 -0.04 -0.03 -0.04 7.69 7.60 2dk7A1 GLU 62 H 0.09 0.68 -0.08 -0.55 8.60 8.75 2dk7A1 GLU 62 HA -0.01 0.15 0.93 -0.75 4.29 4.61 2dk7A1 GLU 62 HB2 0.00 -0.06 -0.04 -0.04 2.09 1.96 2dk7A1 GLU 62 HB3 0.02 -0.01 0.13 -0.04 1.99 2.09 2dk7A1 GLU 62 HG2 -0.03 -0.04 -0.05 -0.04 2.34 2.18 2dk7A1 GLU 62 HG3 -0.06 0.07 -0.09 -0.04 2.34 2.22 2dk7A1 PRO 63 HA -0.31 0.17 0.42 -0.51 4.44 4.21 2dk7A1 PRO 63 HB2 -1.03 -0.18 -0.07 -0.04 2.28 0.96 2dk7A1 PRO 63 HB3 -0.67 0.08 0.03 -0.04 2.02 1.42 2dk7A1 PRO 63 HG2 -0.46 -0.13 0.04 -0.04 2.03 1.44 2dk7A1 PRO 63 HG3 -0.01 0.07 0.01 -0.04 2.03 2.06 2dk7A1 PRO 63 HD2 -0.07 0.04 0.18 -0.04 3.68 3.79 2dk7A1 PRO 63 HD3 0.12 0.40 -0.32 -0.04 3.65 3.80 2dk7A1 PRO 64 HA -0.20 0.10 0.36 -0.51 4.44 4.19 2dk7A1 PRO 64 HB2 -0.14 0.08 -0.07 -0.04 2.28 2.11 2dk7A1 PRO 64 HB3 -0.11 0.04 0.05 -0.04 2.02 1.97 2dk7A1 PRO 64 HG2 -0.37 -0.11 0.06 -0.04 2.03 1.57 2dk7A1 PRO 64 HG3 -0.10 0.09 -0.00 -0.04 2.03 1.97 2dk7A1 PRO 64 HD2 -1.69 0.06 0.14 -0.04 3.68 2.15 2dk7A1 PRO 64 HD3 -0.26 0.24 0.16 -0.04 3.65 3.75 2dk7A1 HIS 65 H -0.40 0.08 -0.06 -0.55 8.41 7.48 2dk7A1 HIS 65 HA -0.17 0.09 0.26 -0.75 4.63 4.05 2dk7A1 HIS 65 HB2 -0.16 0.05 -0.01 -0.04 3.26 3.10 2dk7A1 HIS 65 HB3 -0.33 -0.08 0.02 -0.04 3.20 2.77 2dk7A1 HIS 65 HD2 -0.12 0.01 -0.26 -0.04 6.97 6.55 2dk7A1 HIS 65 HE1 -0.48 0.07 -0.04 -0.04 7.75 7.26 2dk7A1 LYS 66 H -1.00 -0.06 -0.92 -0.55 8.42 5.89 2dk7A1 LYS 66 HA -0.34 -0.04 0.44 -0.75 4.32 3.63 2dk7A1 LYS 66 HB2 -0.54 0.19 0.05 -0.04 1.87 1.53 2dk7A1 LYS 66 HB3 -0.26 -0.04 -0.02 -0.04 1.79 1.43 2dk7A1 LYS 66 HG2 -0.77 -0.06 -0.07 -0.04 1.46 0.52 2dk7A1 LYS 66 HG3 -0.33 0.06 0.00 -0.04 1.46 1.15 2dk7A1 LYS 66 HD2 -0.11 0.00 -0.01 -0.04 1.69 1.53 2dk7A1 LYS 66 HD3 -0.13 -0.05 0.01 -0.04 1.68 1.47 2dk7A1 LYS 66 HE2 0.00 -0.08 0.01 -0.04 2.99 2.88 2dk7A1 LYS 66 HE3 0.08 0.00 -0.01 -0.04 2.99 3.02 2dk7A1 LYS 67 H -0.25 0.22 0.02 -0.55 8.42 7.85 2dk7A1 LYS 67 HA -0.10 -0.07 0.28 -0.75 4.32 3.67 2dk7A1 LYS 67 HB2 -0.08 -0.16 0.14 -0.04 1.87 1.73 2dk7A1 LYS 67 HB3 -0.11 0.03 0.10 -0.04 1.79 1.76 2dk7A1 LYS 67 HG2 -0.15 0.11 0.03 -0.04 1.46 1.41 2dk7A1 LYS 67 HG3 -0.09 0.04 -0.35 -0.04 1.46 1.01 2dk7A1 LYS 67 HD2 -0.05 -0.08 -0.03 -0.04 1.69 1.48 2dk7A1 LYS 67 HD3 -0.07 0.02 -0.06 -0.04 1.68 1.53 2dk7A1 LYS 67 HE2 -0.07 0.06 -0.11 -0.04 2.99 2.83 2dk7A1 LYS 67 HE3 -0.07 -0.00 -0.07 -0.04 2.99 2.81 2dk7A1 SER 68 H -0.06 0.00 0.12 -0.55 8.46 7.97 2dk7A1 SER 68 HA -0.04 -0.08 0.32 -0.75 4.49 3.94 2dk7A1 SER 68 HB2 -0.06 -0.11 -0.22 -0.04 3.95 3.52 2dk7A1 SER 68 HB3 -0.06 0.37 0.20 -0.04 3.93 4.40 2dk7A1 GLY 69 H -0.05 -0.09 -0.05 -0.55 8.43 7.71 2dk7A1 GLY 69 HA2 -0.03 -0.04 0.34 -0.51 4.01 3.77 2dk7A1 GLY 69 HA3 -0.03 0.13 0.74 -0.51 4.01 4.34 2dk7A1 PRO 70 HA -0.05 0.25 0.46 -0.51 4.44 4.58 2dk7A1 PRO 70 HB2 -0.03 -0.20 -0.10 -0.04 2.28 1.91 2dk7A1 PRO 70 HB3 -0.05 0.05 0.03 -0.04 2.02 2.00 2dk7A1 PRO 70 HG2 -0.02 0.15 0.03 -0.04 2.03 2.15 2dk7A1 PRO 70 HG3 -0.03 -0.00 0.04 -0.04 2.03 2.00 2dk7A1 PRO 70 HD2 -0.03 0.09 0.19 -0.04 3.68 3.89 2dk7A1 PRO 70 HD3 -0.04 -0.04 0.14 -0.04 3.65 3.67 2dk7A1 SER 71 H -0.02 0.13 0.18 -0.55 8.46 8.20 2dk7A1 SER 71 HA -0.01 0.19 0.55 -0.75 4.49 4.46 2dk7A1 SER 71 HB2 0.00 0.12 0.12 -0.04 3.95 4.14 2dk7A1 SER 71 HB3 0.00 -0.13 0.21 -0.04 3.93 3.97 2dk7A1 SER 72 H -0.00 0.07 0.09 -0.55 8.46 8.07 2dk7A1 SER 72 HA 0.00 0.10 0.40 -0.75 4.49 4.23 2dk7A1 SER 72 HB2 0.01 0.01 0.13 -0.04 3.95 4.06 2dk7A1 SER 72 HB3 -0.00 -0.04 0.07 -0.04 3.93 3.91 2dk7A1 GLY 73 H -0.01 0.02 -0.25 -0.55 8.43 7.63 2dk7A1 GLY 73 HA2 -0.01 0.08 0.17 -0.51 4.01 3.75 2dk7A1 GLY 73 HA3 -0.01 0.00 0.08 -0.51 4.01 3.57