============================================================================= 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 -7.841 6.585 -3.015 -99.200 -91.000 TRP6 22 1.020 -5.757 5.500 -3.228 -99.200 -91.000 TRP 26 1.040 -11.732 -6.754 1.327 -99.200 -91.000 TRP6 26 1.020 -13.305 -5.437 0.163 -99.200 -91.000 PHE 33 1.000 -4.652 -4.121 -3.418 -99.200 -91.000 PHE 34 1.000 -7.122 1.744 1.806 -99.200 -91.000 TYR 35 0.840 -6.096 0.146 -9.214 -99.200 -91.000 TRP 44 1.040 1.465 -3.609 -0.272 -99.200 -91.000 TRP6 44 1.020 -0.066 -5.401 -0.183 -99.200 -91.000 HIS 65 0.900 -13.982 -11.308 1.338 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dk7A3 GLY 1 HA2 0.00 -0.04 0.15 -0.51 4.01 3.61 2dk7A3 GLY 1 HA3 0.00 -0.03 0.13 -0.51 4.01 3.59 2dk7A3 SER 2 H 0.00 0.14 0.05 -0.55 8.46 8.10 2dk7A3 SER 2 HA 0.00 0.20 0.96 -0.75 4.49 4.90 2dk7A3 SER 2 HB2 0.00 0.03 -0.05 -0.04 3.95 3.90 2dk7A3 SER 2 HB3 0.00 -0.02 0.14 -0.04 3.93 4.01 2dk7A3 SER 3 H 0.01 0.30 0.06 -0.55 8.46 8.27 2dk7A3 SER 3 HA 0.01 0.09 0.81 -0.75 4.49 4.64 2dk7A3 SER 3 HB2 0.00 0.02 -0.22 -0.04 3.95 3.72 2dk7A3 SER 3 HB3 0.01 0.02 0.05 -0.04 3.93 3.97 2dk7A3 GLY 4 H 0.01 0.10 -0.02 -0.55 8.43 7.97 2dk7A3 GLY 4 HA2 0.01 0.23 0.71 -0.51 4.01 4.45 2dk7A3 GLY 4 HA3 0.01 -0.01 0.35 -0.51 4.01 3.85 2dk7A3 SER 5 H 0.01 0.19 0.05 -0.55 8.46 8.17 2dk7A3 SER 5 HA 0.03 0.22 0.78 -0.75 4.49 4.77 2dk7A3 SER 5 HB2 0.04 0.01 0.06 -0.04 3.95 4.02 2dk7A3 SER 5 HB3 0.02 0.04 0.19 -0.04 3.93 4.14 2dk7A3 SER 6 H 0.01 0.20 -0.53 -0.55 8.46 7.59 2dk7A3 SER 6 HA 0.01 0.19 0.58 -0.75 4.49 4.52 2dk7A3 SER 6 HB2 0.01 0.04 0.16 -0.04 3.95 4.11 2dk7A3 SER 6 HB3 0.01 -0.05 0.03 -0.04 3.93 3.88 2dk7A3 GLY 7 H 0.02 0.43 -0.55 -0.55 8.43 7.78 2dk7A3 GLY 7 HA2 0.01 0.19 0.89 -0.51 4.01 4.59 2dk7A3 GLY 7 HA3 0.02 0.02 0.16 -0.51 4.01 3.70 2dk7A3 LYS 8 H 0.02 0.11 0.09 -0.55 8.42 8.09 2dk7A3 LYS 8 HA 0.02 0.04 0.38 -0.75 4.32 4.00 2dk7A3 LYS 8 HB2 0.01 -0.01 0.15 -0.04 1.87 1.99 2dk7A3 LYS 8 HB3 0.02 -0.01 0.20 -0.04 1.79 1.96 2dk7A3 LYS 8 HG2 0.02 0.01 -0.12 -0.04 1.46 1.33 2dk7A3 LYS 8 HG3 0.01 0.01 0.01 -0.04 1.46 1.46 2dk7A3 LYS 8 HD2 0.01 -0.01 0.02 -0.04 1.69 1.67 2dk7A3 LYS 8 HD3 0.01 0.01 -0.02 -0.04 1.68 1.65 2dk7A3 LYS 8 HE2 0.01 0.01 0.00 -0.04 2.99 2.97 2dk7A3 LYS 8 HE3 0.01 -0.01 0.03 -0.04 2.99 2.98 2dk7A3 ALA 9 H 0.03 0.28 0.30 -0.55 8.40 8.46 2dk7A3 ALA 9 HA 0.06 0.00 0.62 -0.75 4.34 4.27 2dk7A3 ALA 9 HB3 0.07 0.04 -0.07 -0.04 1.41 1.41 2dk7A3 LYS 10 H 0.06 0.18 0.14 -0.55 8.42 8.25 2dk7A3 LYS 10 HA 0.05 0.16 0.64 -0.75 4.32 4.41 2dk7A3 LYS 10 HB2 0.02 0.09 0.07 -0.04 1.87 2.01 2dk7A3 LYS 10 HB3 0.02 0.02 -0.22 -0.04 1.79 1.57 2dk7A3 LYS 10 HG2 0.02 -0.02 -0.09 -0.04 1.46 1.33 2dk7A3 LYS 10 HG3 0.03 -0.13 -0.00 -0.04 1.46 1.32 2dk7A3 LYS 10 HD2 0.03 -0.02 -0.81 -0.04 1.69 0.85 2dk7A3 LYS 10 HD3 0.02 0.07 -0.14 -0.04 1.68 1.59 2dk7A3 LYS 10 HE2 0.01 0.07 -0.08 -0.04 2.99 2.95 2dk7A3 LYS 10 HE3 0.01 -0.05 -0.07 -0.04 2.99 2.85 2dk7A3 PRO 11 HA 0.11 0.04 0.66 -0.51 4.44 4.74 2dk7A3 PRO 11 HB2 0.03 0.07 -0.03 -0.04 2.28 2.31 2dk7A3 PRO 11 HB3 0.11 0.00 0.07 -0.04 2.02 2.16 2dk7A3 PRO 11 HG2 0.03 0.03 0.03 -0.04 2.03 2.09 2dk7A3 PRO 11 HG3 0.07 0.03 0.03 -0.04 2.03 2.11 2dk7A3 PRO 11 HD2 0.04 0.10 0.22 -0.04 3.68 4.00 2dk7A3 PRO 11 HD3 0.09 0.12 0.13 -0.04 3.65 3.94 2dk7A3 VAL 12 H 0.06 0.27 0.10 -0.55 8.24 8.12 2dk7A3 VAL 12 HA -0.00 0.14 0.61 -0.75 4.13 4.12 2dk7A3 VAL 12 HB -0.12 0.02 -0.01 -0.04 2.12 1.96 2dk7A3 VAL 12 HG13 -0.02 -0.02 -0.14 -0.04 0.97 0.74 2dk7A3 VAL 12 HG23 -0.19 0.02 -0.17 -0.04 0.95 0.57 2dk7A3 ALA 13 H 0.11 0.18 0.12 -0.55 8.40 8.26 2dk7A3 ALA 13 HA 0.07 0.21 0.70 -0.75 4.34 4.56 2dk7A3 ALA 13 HB3 -0.00 0.02 -0.02 -0.04 1.41 1.37 2dk7A3 THR 14 H 0.16 0.25 0.16 -0.55 8.28 8.31 2dk7A3 THR 14 HA 0.18 0.32 0.88 -0.75 4.39 5.01 2dk7A3 THR 14 HB 0.07 -0.03 -0.04 -0.04 4.32 4.28 2dk7A3 THR 14 HG23 0.02 0.01 -0.22 -0.04 1.22 0.98 2dk7A3 ALA 15 H 0.11 0.76 0.21 -0.55 8.40 8.93 2dk7A3 ALA 15 HA 0.13 0.17 0.81 -0.75 4.34 4.69 2dk7A3 ALA 15 HB3 0.27 0.02 -0.02 -0.04 1.41 1.64 2dk7A3 PRO 16 HA 0.07 0.05 0.56 -0.51 4.44 4.61 2dk7A3 PRO 16 HB2 0.05 0.09 -0.06 -0.04 2.28 2.32 2dk7A3 PRO 16 HB3 0.05 0.01 0.07 -0.04 2.02 2.11 2dk7A3 PRO 16 HG2 0.06 0.01 0.10 -0.04 2.03 2.16 2dk7A3 PRO 16 HG3 0.05 0.03 0.07 -0.04 2.03 2.13 2dk7A3 PRO 16 HD2 0.08 0.10 0.23 -0.04 3.68 4.05 2dk7A3 PRO 16 HD3 0.07 0.14 0.13 -0.04 3.65 3.95 2dk7A3 ILE 17 H 0.10 0.66 0.48 -0.55 8.25 8.94 2dk7A3 ILE 17 HA 0.08 0.05 0.50 -0.75 4.18 4.06 2dk7A3 ILE 17 HB 0.18 0.17 0.06 -0.04 1.89 2.26 2dk7A3 ILE 17 HG12 0.08 0.04 -0.05 -0.04 1.49 1.52 2dk7A3 ILE 17 HG13 0.15 -0.08 -0.32 -0.04 1.21 0.92 2dk7A3 ILE 17 HG23 0.10 -0.03 -0.16 -0.04 0.93 0.80 2dk7A3 ILE 17 HD13 0.17 -0.04 -0.10 -0.04 0.88 0.87 2dk7A3 PRO 18 HA 0.04 0.08 0.44 -0.51 4.44 4.49 2dk7A3 PRO 18 HB2 0.04 -0.01 0.02 -0.04 2.28 2.29 2dk7A3 PRO 18 HB3 0.04 0.08 0.11 -0.04 2.02 2.21 2dk7A3 PRO 18 HG2 0.05 -0.12 0.14 -0.04 2.03 2.06 2dk7A3 PRO 18 HG3 0.05 0.07 0.09 -0.04 2.03 2.19 2dk7A3 PRO 18 HD2 0.07 -0.02 0.15 -0.04 3.68 3.84 2dk7A3 PRO 18 HD3 0.07 0.29 0.21 -0.04 3.65 4.18 2dk7A3 GLY 19 H 0.04 0.18 0.12 -0.55 8.43 8.22 2dk7A3 GLY 19 HA2 0.03 -0.01 0.40 -0.51 4.01 3.92 2dk7A3 GLY 19 HA3 0.04 0.10 0.64 -0.51 4.01 4.27 2dk7A3 THR 20 H 0.08 0.29 -0.72 -0.55 8.28 7.39 2dk7A3 THR 20 HA 0.09 0.19 0.77 -0.75 4.39 4.68 2dk7A3 THR 20 HB 0.32 0.01 0.04 -0.04 4.32 4.64 2dk7A3 THR 20 HG23 0.09 0.04 -0.02 -0.04 1.22 1.29 2dk7A3 PRO 21 HA -0.05 0.14 0.38 -0.51 4.44 4.41 2dk7A3 PRO 21 HB2 -0.27 -0.11 0.07 -0.04 2.28 1.92 2dk7A3 PRO 21 HB3 -0.12 0.06 0.10 -0.04 2.02 2.03 2dk7A3 PRO 21 HG2 -0.36 -0.03 -0.02 -0.04 2.03 1.58 2dk7A3 PRO 21 HG3 -0.13 0.05 0.06 -0.04 2.03 1.96 2dk7A3 PRO 21 HD2 0.10 0.06 0.19 -0.04 3.68 4.00 2dk7A3 PRO 21 HD3 0.00 0.22 0.21 -0.04 3.65 4.04 2dk7A3 TRP 22 H 0.22 -0.06 -0.70 -0.55 7.97 6.89 2dk7A3 TRP 22 HA -0.05 0.14 0.46 -0.75 4.62 4.42 2dk7A3 TRP 22 HB2 0.02 -0.01 -0.07 -0.04 3.23 3.14 2dk7A3 TRP 22 HB3 0.09 -0.01 -0.07 -0.04 3.23 3.20 2dk7A3 TRP 22 HD1 -0.03 0.03 -0.12 -0.04 7.22 7.05 2dk7A3 TRP 22 HE1 -0.06 -0.03 -0.10 -0.04 10.20 9.97 2dk7A3 TRP 22 HE3 0.11 -0.04 -0.42 -0.04 7.59 7.20 2dk7A3 TRP 22 HZ2 -0.06 -0.04 -0.06 -0.04 7.44 7.24 2dk7A3 TRP 22 HZ3 0.09 0.28 -0.33 -0.04 7.13 7.14 2dk7A3 TRP 22 HH2 -0.01 -0.02 -0.11 -0.04 7.19 7.00 2dk7A3 CYS 23 H 0.31 0.40 0.33 -0.55 8.50 8.99 2dk7A3 CYS 23 HA 0.09 0.03 1.08 -0.75 4.58 5.03 2dk7A3 CYS 23 HB2 0.18 -0.05 0.09 -0.04 2.97 3.15 2dk7A3 CYS 23 HB3 0.09 -0.00 -0.22 -0.04 2.97 2.79 2dk7A3 VAL 24 H -0.04 0.38 0.23 -0.55 8.24 8.27 2dk7A3 VAL 24 HA -0.53 0.04 0.49 -0.75 4.13 3.39 2dk7A3 VAL 24 HB -0.38 -0.01 0.13 -0.04 2.12 1.83 2dk7A3 VAL 24 HG13 -1.67 0.01 -0.19 -0.04 0.97 -0.92 2dk7A3 VAL 24 HG23 -0.11 -0.01 -0.02 -0.04 0.95 0.77 2dk7A3 VAL 25 H -0.81 0.62 0.47 -0.55 8.24 7.97 2dk7A3 VAL 25 HA -0.32 0.19 1.20 -0.75 4.13 4.44 2dk7A3 VAL 25 HB -2.05 -0.03 0.18 -0.04 2.12 0.19 2dk7A3 VAL 25 HG13 -0.39 0.03 0.01 -0.04 0.97 0.57 2dk7A3 VAL 25 HG23 -0.18 -0.01 -0.13 -0.04 0.95 0.58 2dk7A3 TRP 26 H 0.19 0.70 0.35 -0.55 7.97 8.66 2dk7A3 TRP 26 HA -0.14 0.22 1.03 -0.75 4.62 4.98 2dk7A3 TRP 26 HB2 -0.13 -0.13 0.15 -0.04 3.23 3.08 2dk7A3 TRP 26 HB3 -0.14 0.10 0.15 -0.04 3.23 3.30 2dk7A3 TRP 26 HD1 0.04 0.08 -0.07 -0.04 7.22 7.23 2dk7A3 TRP 26 HE1 0.02 0.23 -0.04 -0.04 10.20 10.37 2dk7A3 TRP 26 HE3 -0.06 -0.00 -0.38 -0.04 7.59 7.10 2dk7A3 TRP 26 HZ2 -0.01 0.30 -0.37 -0.04 7.44 7.31 2dk7A3 TRP 26 HZ3 -0.02 -0.04 -0.17 -0.04 7.13 6.87 2dk7A3 TRP 26 HH2 -0.01 0.01 -0.14 -0.04 7.19 7.00 2dk7A3 THR 27 H 0.20 0.72 0.30 -0.55 8.28 8.95 2dk7A3 THR 27 HA 0.13 0.14 1.01 -0.75 4.39 4.91 2dk7A3 THR 27 HB 0.19 -0.14 0.12 -0.04 4.32 4.45 2dk7A3 THR 27 HG23 0.36 0.04 -0.24 -0.04 1.22 1.34 2dk7A3 GLY 28 H 0.09 0.24 0.19 -0.55 8.43 8.41 2dk7A3 GLY 28 HA2 0.01 0.17 0.59 -0.51 4.01 4.27 2dk7A3 GLY 28 HA3 0.04 0.09 0.37 -0.51 4.01 4.01 2dk7A3 ASP 29 H 0.10 0.02 -0.17 -0.55 8.40 7.80 2dk7A3 ASP 29 HA 0.05 0.20 0.59 -0.75 4.63 4.71 2dk7A3 ASP 29 HB2 0.06 -0.03 0.08 -0.04 2.71 2.78 2dk7A3 ASP 29 HB3 0.07 -0.01 0.10 -0.04 2.70 2.83 2dk7A3 GLU 30 H 0.07 0.34 -0.83 -0.55 8.60 7.63 2dk7A3 GLU 30 HA 0.12 0.08 0.27 -0.75 4.29 4.00 2dk7A3 GLU 30 HB2 0.06 0.03 -0.27 -0.04 2.09 1.87 2dk7A3 GLU 30 HB3 0.09 0.01 0.22 -0.04 1.99 2.26 2dk7A3 GLU 30 HG2 0.08 0.03 0.06 -0.04 2.34 2.47 2dk7A3 GLU 30 HG3 0.06 0.03 0.02 -0.04 2.34 2.40 2dk7A3 ARG 31 H 0.15 -0.09 -0.50 -0.55 8.46 7.47 2dk7A3 ARG 31 HA 0.13 0.28 0.90 -0.75 4.34 4.89 2dk7A3 ARG 31 HB2 0.19 -0.16 -0.12 -0.04 1.90 1.78 2dk7A3 ARG 31 HB3 0.27 -0.02 0.03 -0.04 1.80 2.04 2dk7A3 ARG 31 HG2 0.10 0.03 0.07 -0.04 1.67 1.82 2dk7A3 ARG 31 HG3 0.08 0.26 -0.14 -0.04 1.67 1.82 2dk7A3 ARG 31 HD2 0.03 -0.08 -0.02 -0.04 3.22 3.10 2dk7A3 ARG 31 HD3 0.06 0.01 0.01 -0.04 3.22 3.26 2dk7A3 VAL 32 H 0.11 0.26 0.16 -0.55 8.24 8.22 2dk7A3 VAL 32 HA -0.26 0.16 0.82 -0.75 4.13 4.09 2dk7A3 VAL 32 HB -0.52 0.06 -0.16 -0.04 2.12 1.46 2dk7A3 VAL 32 HG13 -0.20 0.00 -0.06 -0.04 0.97 0.66 2dk7A3 VAL 32 HG23 -1.28 -0.00 -0.26 -0.04 0.95 -0.63 2dk7A3 PHE 33 H -0.77 0.76 0.37 -0.55 8.34 8.15 2dk7A3 PHE 33 HA -0.28 0.19 0.88 -0.75 4.62 4.66 2dk7A3 PHE 33 HB2 -0.30 0.36 0.21 -0.04 3.15 3.38 2dk7A3 PHE 33 HB3 -0.35 -0.06 -0.06 -0.04 3.06 2.55 2dk7A3 PHE 33 HD2 -0.19 0.00 -0.35 -0.04 7.28 6.70 2dk7A3 PHE 33 HE2 -0.13 -0.04 -0.16 -0.04 7.38 7.00 2dk7A3 PHE 33 HZ -0.19 -0.00 -0.08 -0.04 7.32 7.01 2dk7A3 PHE 34 H 0.34 0.28 0.11 -0.55 8.34 8.51 2dk7A3 PHE 34 HA 0.03 0.19 0.88 -0.75 4.62 4.96 2dk7A3 PHE 34 HB2 -0.36 -0.02 0.11 -0.04 3.15 2.84 2dk7A3 PHE 34 HB3 -0.16 -0.06 -0.02 -0.04 3.06 2.78 2dk7A3 PHE 34 HD2 -0.17 0.05 -0.16 -0.04 7.28 6.95 2dk7A3 PHE 34 HE2 -0.13 -0.01 -0.29 -0.04 7.38 6.91 2dk7A3 PHE 34 HZ -0.12 0.02 -0.12 -0.04 7.32 7.05 2dk7A3 TYR 35 H 0.42 0.42 0.32 -0.55 8.29 8.90 2dk7A3 TYR 35 HA 0.31 0.27 1.13 -0.75 4.56 5.52 2dk7A3 TYR 35 HB2 0.37 0.02 -0.05 -0.04 3.06 3.36 2dk7A3 TYR 35 HB3 0.13 0.09 0.11 -0.04 2.98 3.26 2dk7A3 TYR 35 HD2 0.03 0.03 -0.15 -0.04 7.15 7.02 2dk7A3 TYR 35 HE2 -0.02 0.00 -0.17 -0.04 6.85 6.62 2dk7A3 ASN 36 H -0.63 0.84 0.27 -0.55 8.53 8.46 2dk7A3 ASN 36 HA -0.68 0.40 1.02 -0.75 4.76 4.74 2dk7A3 ASN 36 HB2 -1.91 0.03 -0.07 -0.04 2.88 0.89 2dk7A3 ASN 36 HB3 -0.80 -0.15 0.19 -0.04 2.79 1.99 2dk7A3 ASN 36 HD21 -1.36 0.01 -0.09 -0.04 7.03 5.55 2dk7A3 ASN 36 HD22 -0.57 0.05 -0.07 -0.04 7.74 7.11 2dk7A3 PRO 37 HA -0.25 0.09 0.40 -0.51 4.44 4.16 2dk7A3 PRO 37 HB2 -0.03 0.04 0.06 -0.04 2.28 2.32 2dk7A3 PRO 37 HB3 0.18 0.04 0.07 -0.04 2.02 2.26 2dk7A3 PRO 37 HG2 -0.13 0.05 0.02 -0.04 2.03 1.92 2dk7A3 PRO 37 HG3 -0.01 0.06 0.03 -0.04 2.03 2.06 2dk7A3 PRO 37 HD2 -0.35 0.42 0.34 -0.04 3.68 4.04 2dk7A3 PRO 37 HD3 -0.41 0.18 0.01 -0.04 3.65 3.39 2dk7A3 THR 38 H -0.37 -0.01 -0.64 -0.55 8.28 6.71 2dk7A3 THR 38 HA -0.12 0.23 0.77 -0.75 4.39 4.51 2dk7A3 THR 38 HB -0.24 -0.05 -0.00 -0.04 4.32 4.00 2dk7A3 THR 38 HG23 -0.10 0.01 0.02 -0.04 1.22 1.10 2dk7A3 THR 39 H -0.34 0.06 -0.07 -0.55 8.28 7.38 2dk7A3 THR 39 HA -0.13 0.27 0.85 -0.75 4.39 4.63 2dk7A3 THR 39 HB -0.14 0.04 0.15 -0.04 4.32 4.33 2dk7A3 THR 39 HG23 -0.17 0.03 -0.15 -0.04 1.22 0.90 2dk7A3 ARG 40 H -0.19 0.11 -0.24 -0.55 8.46 7.59 2dk7A3 ARG 40 HA -0.01 0.04 0.27 -0.75 4.34 3.89 2dk7A3 ARG 40 HB2 -0.03 0.09 -0.16 -0.04 1.90 1.76 2dk7A3 ARG 40 HB3 0.03 -0.02 0.15 -0.04 1.80 1.91 2dk7A3 ARG 40 HG2 0.02 0.03 -0.03 -0.04 1.67 1.65 2dk7A3 ARG 40 HG3 -0.04 0.00 -0.23 -0.04 1.67 1.36 2dk7A3 ARG 40 HD2 0.01 -0.01 -0.02 -0.04 3.22 3.16 2dk7A3 ARG 40 HD3 0.00 0.01 -0.04 -0.04 3.22 3.15 2dk7A3 LEU 41 H -0.30 0.10 -0.32 -0.55 8.37 7.31 2dk7A3 LEU 41 HA -0.01 0.20 0.90 -0.75 4.35 4.69 2dk7A3 LEU 41 HB2 -0.16 0.11 -0.03 -0.04 1.64 1.51 2dk7A3 LEU 41 HB3 -0.29 -0.12 0.01 -0.04 1.64 1.20 2dk7A3 LEU 41 HG 0.05 -0.04 -0.02 -0.04 1.64 1.60 2dk7A3 LEU 41 HD13 0.25 -0.01 -0.22 -0.04 0.93 0.91 2dk7A3 LEU 41 HD23 0.02 0.03 0.04 -0.04 0.89 0.94 2dk7A3 SER 42 H 0.07 0.24 0.11 -0.55 8.46 8.33 2dk7A3 SER 42 HA 0.30 0.24 1.00 -0.75 4.49 5.27 2dk7A3 SER 42 HB2 -0.15 0.06 -0.01 -0.04 3.95 3.81 2dk7A3 SER 42 HB3 0.22 -0.01 -0.20 -0.04 3.93 3.91 2dk7A3 MET 43 H 0.32 0.46 0.25 -0.55 8.47 8.95 2dk7A3 MET 43 HA 0.04 0.19 0.96 -0.75 4.52 4.96 2dk7A3 MET 43 HB2 0.11 0.19 0.11 -0.04 2.15 2.52 2dk7A3 MET 43 HB3 0.11 -0.11 0.16 -0.04 2.03 2.16 2dk7A3 MET 43 HG2 0.19 0.00 -0.24 -0.04 2.63 2.54 2dk7A3 MET 43 HG3 0.40 0.03 -0.03 -0.04 2.56 2.91 2dk7A3 MET 43 HE3 -0.07 -0.00 -0.06 -0.04 2.10 1.93 2dk7A3 TRP 44 H 0.24 0.11 0.20 -0.55 7.97 7.98 2dk7A3 TRP 44 HA 0.11 0.19 0.77 -0.75 4.62 4.94 2dk7A3 TRP 44 HB2 0.03 -0.04 0.12 -0.04 3.23 3.30 2dk7A3 TRP 44 HB3 0.04 0.03 0.07 -0.04 3.23 3.33 2dk7A3 TRP 44 HD1 -0.01 -0.01 -0.00 -0.04 7.22 7.15 2dk7A3 TRP 44 HE1 -0.07 0.01 -0.04 -0.04 10.20 10.06 2dk7A3 TRP 44 HE3 0.08 0.04 0.05 -0.04 7.59 7.72 2dk7A3 TRP 44 HZ2 -0.09 0.01 -0.06 -0.04 7.44 7.26 2dk7A3 TRP 44 HZ3 0.12 -0.05 -0.11 -0.04 7.13 7.05 2dk7A3 TRP 44 HH2 0.01 -0.04 -0.08 -0.04 7.19 7.04 2dk7A3 ASP 45 H 0.22 -0.05 0.01 -0.55 8.40 8.03 2dk7A3 ASP 45 HA 0.25 0.30 0.91 -0.75 4.63 5.33 2dk7A3 ASP 45 HB2 0.12 0.00 -0.06 -0.04 2.71 2.74 2dk7A3 ASP 45 HB3 0.05 -0.02 -0.07 -0.04 2.70 2.61 2dk7A3 ARG 46 H 0.01 0.16 0.09 -0.55 8.46 8.17 2dk7A3 ARG 46 HA -1.64 0.14 0.61 -0.75 4.34 2.71 2dk7A3 ARG 46 HB2 -0.06 0.04 0.05 -0.04 1.90 1.89 2dk7A3 ARG 46 HB3 -0.22 -0.03 0.13 -0.04 1.80 1.64 2dk7A3 ARG 46 HG2 -1.35 0.01 -0.05 -0.04 1.67 0.23 2dk7A3 ARG 46 HG3 -0.24 0.01 -0.10 -0.04 1.67 1.30 2dk7A3 ARG 46 HD2 -0.40 0.05 -0.48 -0.04 3.22 2.36 2dk7A3 ARG 46 HD3 -0.40 -0.10 -0.27 -0.04 3.22 2.42 2dk7A3 PRO 47 HA -0.23 0.10 0.40 -0.51 4.44 4.19 2dk7A3 PRO 47 HB2 -0.25 -0.11 0.01 -0.04 2.28 1.88 2dk7A3 PRO 47 HB3 -0.23 0.08 0.08 -0.04 2.02 1.91 2dk7A3 PRO 47 HG2 -1.51 -0.06 -0.03 -0.04 2.03 0.39 2dk7A3 PRO 47 HG3 -2.00 0.09 0.02 -0.04 2.03 0.09 2dk7A3 PRO 47 HD2 -1.81 0.06 0.22 -0.04 3.68 2.10 2dk7A3 PRO 47 HD3 -0.82 0.45 0.31 -0.04 3.65 3.54 2dk7A3 ASP 48 H -0.12 0.18 0.17 -0.55 8.40 8.08 2dk7A3 ASP 48 HA -0.12 0.12 0.46 -0.75 4.63 4.33 2dk7A3 ASP 48 HB2 -0.04 -0.04 0.17 -0.04 2.71 2.76 2dk7A3 ASP 48 HB3 -0.04 0.10 -0.02 -0.04 2.70 2.70 2dk7A3 ASP 49 H -0.04 0.05 -0.13 -0.55 8.40 7.73 2dk7A3 ASP 49 HA 0.04 0.09 0.27 -0.75 4.63 4.27 2dk7A3 ASP 49 HB2 0.26 -0.03 -0.08 -0.04 2.71 2.81 2dk7A3 ASP 49 HB3 0.35 0.04 0.01 -0.04 2.70 3.06 2dk7A3 LEU 50 H -0.31 0.13 -1.05 -0.55 8.37 6.59 2dk7A3 LEU 50 HA -0.12 0.13 0.81 -0.75 4.35 4.42 2dk7A3 LEU 50 HB2 -0.61 0.14 -0.04 -0.04 1.64 1.10 2dk7A3 LEU 50 HB3 -0.27 -0.07 -0.04 -0.04 1.64 1.22 2dk7A3 LEU 50 HG -1.01 -0.09 -0.23 -0.04 1.64 0.27 2dk7A3 LEU 50 HD13 -0.71 -0.00 -0.09 -0.04 0.93 0.08 2dk7A3 LEU 50 HD23 0.03 -0.00 -0.08 -0.04 0.89 0.79 2dk7A3 ILE 51 H -0.21 0.14 0.11 -0.55 8.25 7.74 2dk7A3 ILE 51 HA -0.11 -0.06 0.38 -0.75 4.18 3.63 2dk7A3 ILE 51 HB -0.09 0.02 0.27 -0.04 1.89 2.05 2dk7A3 ILE 51 HG12 -0.13 -0.01 -0.03 -0.04 1.49 1.28 2dk7A3 ILE 51 HG13 -0.20 0.19 -0.26 -0.04 1.21 0.91 2dk7A3 ILE 51 HG23 -0.05 -0.01 -0.13 -0.04 0.93 0.69 2dk7A3 ILE 51 HD13 -0.09 -0.01 -0.03 -0.04 0.88 0.71 2dk7A3 GLY 52 H -0.05 0.13 0.20 -0.55 8.43 8.16 2dk7A3 GLY 52 HA2 -0.02 -0.04 0.35 -0.51 4.01 3.79 2dk7A3 GLY 52 HA3 -0.02 0.22 0.88 -0.51 4.01 4.58 2dk7A3 ARG 53 H -0.04 0.66 0.01 -0.55 8.46 8.54 2dk7A3 ARG 53 HA -0.00 0.08 0.66 -0.75 4.34 4.33 2dk7A3 ARG 53 HB2 -0.01 0.06 0.15 -0.04 1.90 2.05 2dk7A3 ARG 53 HB3 0.01 -0.16 0.11 -0.04 1.80 1.72 2dk7A3 ARG 53 HG2 0.00 -0.01 -0.03 -0.04 1.67 1.59 2dk7A3 ARG 53 HG3 -0.01 0.18 -0.02 -0.04 1.67 1.79 2dk7A3 ARG 53 HD2 0.03 0.03 0.06 -0.04 3.22 3.30 2dk7A3 ARG 53 HD3 0.03 -0.05 0.07 -0.04 3.22 3.23 2dk7A3 ALA 54 H 0.01 0.16 0.23 -0.55 8.40 8.26 2dk7A3 ALA 54 HA 0.01 0.19 0.66 -0.75 4.34 4.45 2dk7A3 ALA 54 HB3 0.01 0.04 0.10 -0.04 1.41 1.53 2dk7A3 ASP 55 H 0.02 0.09 0.09 -0.55 8.40 8.06 2dk7A3 ASP 55 HA 0.04 0.09 0.38 -0.75 4.63 4.38 2dk7A3 ASP 55 HB2 0.04 0.04 0.11 -0.04 2.71 2.86 2dk7A3 ASP 55 HB3 0.04 0.08 0.10 -0.04 2.70 2.89 2dk7A3 VAL 56 H 0.03 0.09 -0.26 -0.55 8.24 7.56 2dk7A3 VAL 56 HA 0.07 0.05 0.28 -0.75 4.13 3.78 2dk7A3 VAL 56 HB 0.03 -0.00 0.03 -0.04 2.12 2.13 2dk7A3 VAL 56 HG13 -0.01 -0.01 -0.15 -0.04 0.97 0.75 2dk7A3 VAL 56 HG23 0.14 0.00 -0.18 -0.04 0.95 0.87 2dk7A3 ASP 57 H 0.04 0.14 -0.56 -0.55 8.40 7.46 2dk7A3 ASP 57 HA 0.06 0.05 0.44 -0.75 4.63 4.43 2dk7A3 ASP 57 HB2 0.03 0.03 0.11 -0.04 2.71 2.84 2dk7A3 ASP 57 HB3 0.03 0.03 0.13 -0.04 2.70 2.86 2dk7A3 LYS 58 H 0.05 0.67 0.11 -0.55 8.42 8.69 2dk7A3 LYS 58 HA 0.05 -0.01 0.33 -0.75 4.32 3.94 2dk7A3 LYS 58 HB2 0.04 -0.05 0.07 -0.04 1.87 1.89 2dk7A3 LYS 58 HB3 0.05 0.02 0.15 -0.04 1.79 1.97 2dk7A3 LYS 58 HG2 0.05 0.08 -0.25 -0.04 1.46 1.30 2dk7A3 LYS 58 HG3 0.03 -0.03 -0.00 -0.04 1.46 1.42 2dk7A3 LYS 58 HD2 0.03 -0.07 -0.03 -0.04 1.69 1.59 2dk7A3 LYS 58 HD3 0.04 0.02 -0.05 -0.04 1.68 1.65 2dk7A3 LYS 58 HE2 0.02 -0.03 -0.03 -0.04 2.99 2.92 2dk7A3 LYS 58 HE3 0.02 0.06 -0.05 -0.04 2.99 2.98 2dk7A3 ILE 59 H 0.08 0.59 -0.20 -0.55 8.25 8.17 2dk7A3 ILE 59 HA 0.16 0.06 0.27 -0.75 4.18 3.91 2dk7A3 ILE 59 HB 0.10 0.05 0.02 -0.04 1.89 2.02 2dk7A3 ILE 59 HG12 0.12 -0.02 -0.01 -0.04 1.49 1.54 2dk7A3 ILE 59 HG13 0.09 0.17 0.02 -0.04 1.21 1.44 2dk7A3 ILE 59 HG23 0.32 -0.01 -0.16 -0.04 0.93 1.04 2dk7A3 ILE 59 HD13 0.09 -0.03 -0.11 -0.04 0.88 0.79 2dk7A3 ILE 60 H 0.10 0.32 -0.23 -0.55 8.25 7.89 2dk7A3 ILE 60 HA 0.38 -0.05 0.24 -0.75 4.18 4.00 2dk7A3 ILE 60 HB 0.06 0.09 0.13 -0.04 1.89 2.13 2dk7A3 ILE 60 HG12 -0.43 -0.07 -0.08 -0.04 1.49 0.87 2dk7A3 ILE 60 HG13 -0.15 0.01 0.04 -0.04 1.21 1.06 2dk7A3 ILE 60 HG23 0.06 -0.02 -0.15 -0.04 0.93 0.77 2dk7A3 ILE 60 HD13 -0.06 -0.01 -0.09 -0.04 0.88 0.68 2dk7A3 GLN 61 H 0.11 0.61 -0.21 -0.55 8.47 8.44 2dk7A3 GLN 61 HA 0.09 -0.07 0.34 -0.75 4.36 3.96 2dk7A3 GLN 61 HB2 0.06 0.18 0.17 -0.04 2.15 2.52 2dk7A3 GLN 61 HB3 0.05 -0.08 -0.01 -0.04 2.02 1.93 2dk7A3 GLN 61 HG2 0.06 -0.05 -0.02 -0.04 2.40 2.35 2dk7A3 GLN 61 HG3 0.06 0.10 -0.26 -0.04 2.39 2.25 2dk7A3 GLN 61 HE21 0.04 -0.05 -0.15 -0.04 6.97 6.76 2dk7A3 GLN 61 HE22 0.03 -0.04 -0.05 -0.04 7.69 7.59 2dk7A3 GLU 62 H 0.09 0.57 -0.17 -0.55 8.60 8.55 2dk7A3 GLU 62 HA -0.03 0.17 0.95 -0.75 4.29 4.62 2dk7A3 GLU 62 HB2 0.01 -0.03 0.12 -0.04 2.09 2.15 2dk7A3 GLU 62 HB3 -0.04 -0.01 0.03 -0.04 1.99 1.93 2dk7A3 GLU 62 HG2 -0.01 -0.07 -0.02 -0.04 2.34 2.20 2dk7A3 GLU 62 HG3 -0.01 0.10 -0.12 -0.04 2.34 2.27 2dk7A3 PRO 63 HA -0.47 0.16 0.41 -0.51 4.44 4.02 2dk7A3 PRO 63 HB2 -1.14 -0.23 -0.05 -0.04 2.28 0.82 2dk7A3 PRO 63 HB3 -1.35 0.07 0.03 -0.04 2.02 0.73 2dk7A3 PRO 63 HG2 -0.65 -0.09 0.02 -0.04 2.03 1.27 2dk7A3 PRO 63 HG3 -0.24 0.05 0.02 -0.04 2.03 1.82 2dk7A3 PRO 63 HD2 -0.14 0.05 0.23 -0.04 3.68 3.78 2dk7A3 PRO 63 HD3 0.04 0.46 -0.16 -0.04 3.65 3.95 2dk7A3 PRO 64 HA -0.18 0.15 0.37 -0.51 4.44 4.27 2dk7A3 PRO 64 HB2 -0.11 0.02 -0.04 -0.04 2.28 2.12 2dk7A3 PRO 64 HB3 -0.08 0.05 0.08 -0.04 2.02 2.02 2dk7A3 PRO 64 HG2 -0.29 -0.04 0.02 -0.04 2.03 1.68 2dk7A3 PRO 64 HG3 -0.05 0.07 -0.00 -0.04 2.03 2.00 2dk7A3 PRO 64 HD2 -1.62 0.06 0.15 -0.04 3.68 2.22 2dk7A3 PRO 64 HD3 -0.27 0.24 0.15 -0.04 3.65 3.74 2dk7A3 HIS 65 H -0.46 0.13 -0.21 -0.55 8.41 7.32 2dk7A3 HIS 65 HA -0.16 0.11 0.42 -0.75 4.63 4.25 2dk7A3 HIS 65 HB2 -0.16 0.03 0.07 -0.04 3.26 3.17 2dk7A3 HIS 65 HB3 -0.31 -0.06 0.02 -0.04 3.20 2.81 2dk7A3 HIS 65 HD2 -0.12 -0.01 -0.14 -0.04 6.97 6.65 2dk7A3 HIS 65 HE1 -0.42 0.06 -0.05 -0.04 7.75 7.30 2dk7A3 LYS 66 H -0.53 0.23 -1.00 -0.55 8.42 6.56 2dk7A3 LYS 66 HA -0.29 0.14 0.75 -0.75 4.32 4.17 2dk7A3 LYS 66 HB2 -0.47 0.21 0.07 -0.04 1.87 1.64 2dk7A3 LYS 66 HB3 -0.24 -0.04 0.20 -0.04 1.79 1.66 2dk7A3 LYS 66 HG2 -0.80 -0.04 -0.19 -0.04 1.46 0.38 2dk7A3 LYS 66 HG3 -0.41 0.04 -0.00 -0.04 1.46 1.05 2dk7A3 LYS 66 HD2 -0.10 -0.02 0.00 -0.04 1.69 1.53 2dk7A3 LYS 66 HD3 -0.14 -0.01 0.03 -0.04 1.68 1.51 2dk7A3 LYS 66 HE2 -0.12 0.04 -0.00 -0.04 2.99 2.86 2dk7A3 LYS 66 HE3 -0.07 0.01 -0.03 -0.04 2.99 2.86 2dk7A3 LYS 67 H -0.13 0.31 -0.41 -0.55 8.42 7.63 2dk7A3 LYS 67 HA -0.08 0.11 0.83 -0.75 4.32 4.42 2dk7A3 LYS 67 HB2 -0.09 0.18 0.03 -0.04 1.87 1.95 2dk7A3 LYS 67 HB3 -0.06 -0.09 -0.09 -0.04 1.79 1.51 2dk7A3 LYS 67 HG2 -0.06 -0.08 -0.05 -0.04 1.46 1.23 2dk7A3 LYS 67 HG3 -0.08 0.03 0.03 -0.04 1.46 1.40 2dk7A3 LYS 67 HD2 -0.16 0.16 -0.57 -0.04 1.69 1.09 2dk7A3 LYS 67 HD3 -0.14 0.13 -0.06 -0.04 1.68 1.57 2dk7A3 LYS 67 HE2 -0.08 -0.04 -0.09 -0.04 2.99 2.75 2dk7A3 LYS 67 HE3 -0.11 0.11 -0.24 -0.04 2.99 2.72 2dk7A3 SER 68 H -0.05 0.19 0.05 -0.55 8.46 8.11 2dk7A3 SER 68 HA -0.03 0.21 0.98 -0.75 4.49 4.89 2dk7A3 SER 68 HB2 -0.03 0.02 -0.08 -0.04 3.95 3.83 2dk7A3 SER 68 HB3 -0.03 -0.02 0.16 -0.04 3.93 4.00 2dk7A3 GLY 69 H -0.02 0.31 0.05 -0.55 8.43 8.22 2dk7A3 GLY 69 HA2 -0.02 0.15 0.57 -0.51 4.01 4.20 2dk7A3 GLY 69 HA3 -0.02 0.01 0.32 -0.51 4.01 3.81 2dk7A3 PRO 70 HA -0.01 0.11 0.41 -0.51 4.44 4.43 2dk7A3 PRO 70 HB2 -0.01 0.03 0.01 -0.04 2.28 2.28 2dk7A3 PRO 70 HB3 -0.01 0.02 0.11 -0.04 2.02 2.10 2dk7A3 PRO 70 HG2 -0.01 0.03 0.03 -0.04 2.03 2.04 2dk7A3 PRO 70 HG3 -0.01 0.05 0.07 -0.04 2.03 2.09 2dk7A3 PRO 70 HD2 -0.01 0.11 0.19 -0.04 3.68 3.93 2dk7A3 PRO 70 HD3 -0.01 0.15 0.18 -0.04 3.65 3.92 2dk7A3 SER 71 H -0.01 0.03 -0.39 -0.55 8.46 7.54 2dk7A3 SER 71 HA -0.01 0.07 0.44 -0.75 4.49 4.24 2dk7A3 SER 71 HB2 -0.02 0.01 0.09 -0.04 3.95 3.98 2dk7A3 SER 71 HB3 -0.01 0.03 -0.01 -0.04 3.93 3.89 2dk7A3 SER 72 H -0.01 0.32 0.26 -0.55 8.46 8.48 2dk7A3 SER 72 HA -0.01 0.12 0.93 -0.75 4.49 4.78 2dk7A3 SER 72 HB2 -0.01 -0.04 -0.01 -0.04 3.95 3.86 2dk7A3 SER 72 HB3 -0.01 0.05 -0.09 -0.04 3.93 3.84 2dk7A3 GLY 73 H -0.01 0.16 0.01 -0.55 8.43 8.06 2dk7A3 GLY 73 HA2 -0.00 0.06 0.19 -0.51 4.01 3.75 2dk7A3 GLY 73 HA3 -0.00 0.13 0.33 -0.51 4.01 3.95