============================================================================= 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 -7.902 6.616 -2.895 -99.200 -91.000 TRP6 22 1.020 -5.798 5.571 -3.104 -99.200 -91.000 TRP 26 1.040 -11.606 -6.972 1.343 -99.200 -91.000 TRP6 26 1.020 -13.090 -5.564 0.166 -99.200 -91.000 PHE 33 1.000 -4.772 -3.892 -3.417 -99.200 -91.000 PHE 34 1.000 -7.139 1.897 1.772 -99.200 -91.000 TYR 35 0.840 -6.341 -0.160 -9.168 -99.200 -91.000 TRP 44 1.040 1.189 -3.556 -0.177 -99.200 -91.000 TRP6 44 1.020 -0.343 -5.335 0.050 -99.200 -91.000 HIS 65 0.900 -13.753 -11.047 0.371 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dk7A10 GLY 1 HA2 0.01 -0.04 0.14 -0.51 4.01 3.61 2dk7A10 GLY 1 HA3 0.01 -0.06 0.19 -0.51 4.01 3.64 2dk7A10 SER 2 H 0.01 0.14 0.12 -0.55 8.46 8.19 2dk7A10 SER 2 HA 0.01 0.21 0.95 -0.75 4.49 4.91 2dk7A10 SER 2 HB2 0.01 0.03 -0.09 -0.04 3.95 3.85 2dk7A10 SER 2 HB3 0.01 -0.05 0.05 -0.04 3.93 3.89 2dk7A10 SER 3 H 0.02 0.28 0.20 -0.55 8.46 8.41 2dk7A10 SER 3 HA 0.02 0.10 0.88 -0.75 4.49 4.74 2dk7A10 SER 3 HB2 0.03 0.02 0.03 -0.04 3.95 3.99 2dk7A10 SER 3 HB3 0.03 0.02 0.02 -0.04 3.93 3.96 2dk7A10 GLY 4 H 0.02 0.06 0.12 -0.55 8.43 8.08 2dk7A10 GLY 4 HA2 0.01 0.08 0.33 -0.51 4.01 3.93 2dk7A10 GLY 4 HA3 0.02 -0.02 0.35 -0.51 4.01 3.85 2dk7A10 SER 5 H 0.02 0.14 0.09 -0.55 8.46 8.16 2dk7A10 SER 5 HA 0.02 0.20 0.96 -0.75 4.49 4.91 2dk7A10 SER 5 HB2 0.01 -0.05 0.14 -0.04 3.95 4.01 2dk7A10 SER 5 HB3 0.01 0.08 0.03 -0.04 3.93 4.01 2dk7A10 SER 6 H 0.03 0.19 0.08 -0.55 8.46 8.21 2dk7A10 SER 6 HA 0.03 0.09 0.68 -0.75 4.49 4.54 2dk7A10 SER 6 HB2 0.10 0.06 0.06 -0.04 3.95 4.13 2dk7A10 SER 6 HB3 0.11 -0.08 0.06 -0.04 3.93 3.99 2dk7A10 GLY 7 H 0.03 -0.01 0.13 -0.55 8.43 8.03 2dk7A10 GLY 7 HA2 -0.06 0.07 0.24 -0.51 4.01 3.75 2dk7A10 GLY 7 HA3 -0.04 0.15 0.43 -0.51 4.01 4.04 2dk7A10 LYS 8 H 0.04 -0.02 0.14 -0.55 8.42 8.03 2dk7A10 LYS 8 HA 0.01 0.14 0.50 -0.75 4.32 4.22 2dk7A10 LYS 8 HB2 0.04 -0.08 0.20 -0.04 1.87 1.99 2dk7A10 LYS 8 HB3 0.03 0.05 0.01 -0.04 1.79 1.84 2dk7A10 LYS 8 HG2 0.02 0.07 0.04 -0.04 1.46 1.54 2dk7A10 LYS 8 HG3 0.02 -0.07 0.08 -0.04 1.46 1.45 2dk7A10 LYS 8 HD2 0.01 0.02 0.01 -0.04 1.69 1.69 2dk7A10 LYS 8 HD3 0.01 0.02 0.02 -0.04 1.68 1.68 2dk7A10 LYS 8 HE2 0.01 0.02 0.01 -0.04 2.99 2.99 2dk7A10 LYS 8 HE3 0.01 -0.02 0.03 -0.04 2.99 2.98 2dk7A10 ALA 9 H 0.07 -0.02 0.04 -0.55 8.40 7.94 2dk7A10 ALA 9 HA 0.04 0.05 0.46 -0.75 4.34 4.14 2dk7A10 ALA 9 HB3 0.10 -0.01 0.02 -0.04 1.41 1.48 2dk7A10 LYS 10 H 0.04 0.07 0.19 -0.55 8.42 8.16 2dk7A10 LYS 10 HA 0.01 0.20 0.69 -0.75 4.32 4.48 2dk7A10 LYS 10 HB2 0.02 -0.09 0.15 -0.04 1.87 1.91 2dk7A10 LYS 10 HB3 0.02 0.13 0.02 -0.04 1.79 1.92 2dk7A10 LYS 10 HG2 0.00 0.11 -0.08 -0.04 1.46 1.44 2dk7A10 LYS 10 HG3 0.01 -0.05 0.03 -0.04 1.46 1.41 2dk7A10 LYS 10 HD2 0.00 0.01 0.02 -0.04 1.69 1.68 2dk7A10 LYS 10 HD3 -0.01 0.03 0.02 -0.04 1.68 1.68 2dk7A10 LYS 10 HE2 -0.01 -0.02 -0.01 -0.04 2.99 2.91 2dk7A10 LYS 10 HE3 -0.01 0.03 -0.01 -0.04 2.99 2.97 2dk7A10 PRO 11 HA 0.14 0.09 0.57 -0.51 4.44 4.73 2dk7A10 PRO 11 HB2 0.07 -0.04 -0.02 -0.04 2.28 2.24 2dk7A10 PRO 11 HB3 0.22 0.03 0.05 -0.04 2.02 2.27 2dk7A10 PRO 11 HG2 0.03 0.01 -0.04 -0.04 2.03 1.99 2dk7A10 PRO 11 HG3 0.05 0.03 -0.00 -0.04 2.03 2.07 2dk7A10 PRO 11 HD2 0.02 0.08 0.19 -0.04 3.68 3.92 2dk7A10 PRO 11 HD3 0.03 0.19 0.16 -0.04 3.65 3.99 2dk7A10 VAL 12 H 0.07 0.54 0.13 -0.55 8.24 8.43 2dk7A10 VAL 12 HA -0.01 0.22 0.85 -0.75 4.13 4.43 2dk7A10 VAL 12 HB -0.11 0.01 -0.02 -0.04 2.12 1.95 2dk7A10 VAL 12 HG13 0.02 -0.01 -0.42 -0.04 0.97 0.52 2dk7A10 VAL 12 HG23 -0.26 0.03 -0.22 -0.04 0.95 0.45 2dk7A10 ALA 13 H 0.05 0.15 0.19 -0.55 8.40 8.25 2dk7A10 ALA 13 HA 0.01 0.15 0.58 -0.75 4.34 4.33 2dk7A10 ALA 13 HB3 -0.20 0.03 -0.02 -0.04 1.41 1.18 2dk7A10 THR 14 H 0.10 0.24 0.17 -0.55 8.28 8.24 2dk7A10 THR 14 HA 0.14 0.34 1.05 -0.75 4.39 5.17 2dk7A10 THR 14 HB 0.06 -0.02 0.01 -0.04 4.32 4.32 2dk7A10 THR 14 HG23 0.04 -0.00 -0.18 -0.04 1.22 1.04 2dk7A10 ALA 15 H 0.12 0.68 0.15 -0.55 8.40 8.80 2dk7A10 ALA 15 HA 0.12 0.17 0.81 -0.75 4.34 4.69 2dk7A10 ALA 15 HB3 0.27 0.03 -0.02 -0.04 1.41 1.64 2dk7A10 PRO 16 HA 0.07 0.06 0.57 -0.51 4.44 4.63 2dk7A10 PRO 16 HB2 0.04 0.09 -0.05 -0.04 2.28 2.32 2dk7A10 PRO 16 HB3 0.04 0.00 0.06 -0.04 2.02 2.08 2dk7A10 PRO 16 HG2 0.05 0.02 0.11 -0.04 2.03 2.17 2dk7A10 PRO 16 HG3 0.04 0.02 0.06 -0.04 2.03 2.11 2dk7A10 PRO 16 HD2 0.08 0.11 0.23 -0.04 3.68 4.05 2dk7A10 PRO 16 HD3 0.07 0.13 0.10 -0.04 3.65 3.91 2dk7A10 ILE 17 H 0.10 0.67 0.47 -0.55 8.25 8.93 2dk7A10 ILE 17 HA 0.08 0.07 0.51 -0.75 4.18 4.08 2dk7A10 ILE 17 HB 0.17 0.11 0.05 -0.04 1.89 2.18 2dk7A10 ILE 17 HG12 0.08 0.06 -0.03 -0.04 1.49 1.56 2dk7A10 ILE 17 HG13 0.14 -0.08 -0.22 -0.04 1.21 1.02 2dk7A10 ILE 17 HG23 0.09 -0.01 -0.14 -0.04 0.93 0.82 2dk7A10 ILE 17 HD13 0.15 -0.04 -0.07 -0.04 0.88 0.88 2dk7A10 PRO 18 HA 0.04 0.07 0.44 -0.51 4.44 4.49 2dk7A10 PRO 18 HB2 0.03 -0.01 0.02 -0.04 2.28 2.28 2dk7A10 PRO 18 HB3 0.04 0.07 0.11 -0.04 2.02 2.20 2dk7A10 PRO 18 HG2 0.05 -0.11 0.14 -0.04 2.03 2.07 2dk7A10 PRO 18 HG3 0.05 0.07 0.09 -0.04 2.03 2.19 2dk7A10 PRO 18 HD2 0.07 -0.01 0.16 -0.04 3.68 3.86 2dk7A10 PRO 18 HD3 0.06 0.28 0.22 -0.04 3.65 4.17 2dk7A10 GLY 19 H 0.03 0.18 0.12 -0.55 8.43 8.21 2dk7A10 GLY 19 HA2 0.03 -0.01 0.40 -0.51 4.01 3.91 2dk7A10 GLY 19 HA3 0.04 0.11 0.68 -0.51 4.01 4.32 2dk7A10 THR 20 H 0.08 0.27 -0.70 -0.55 8.28 7.38 2dk7A10 THR 20 HA 0.08 0.20 0.81 -0.75 4.39 4.72 2dk7A10 THR 20 HB 0.33 0.02 0.04 -0.04 4.32 4.66 2dk7A10 THR 20 HG23 0.09 0.03 -0.02 -0.04 1.22 1.28 2dk7A10 PRO 21 HA -0.06 0.13 0.39 -0.51 4.44 4.39 2dk7A10 PRO 21 HB2 -0.29 -0.11 0.08 -0.04 2.28 1.93 2dk7A10 PRO 21 HB3 -0.13 0.05 0.11 -0.04 2.02 2.01 2dk7A10 PRO 21 HG2 -0.39 -0.01 -0.01 -0.04 2.03 1.57 2dk7A10 PRO 21 HG3 -0.15 0.05 0.06 -0.04 2.03 1.95 2dk7A10 PRO 21 HD2 0.08 0.07 0.20 -0.04 3.68 3.99 2dk7A10 PRO 21 HD3 -0.01 0.21 0.22 -0.04 3.65 4.03 2dk7A10 TRP 22 H 0.21 -0.07 -0.73 -0.55 7.97 6.83 2dk7A10 TRP 22 HA -0.06 0.26 0.62 -0.75 4.62 4.69 2dk7A10 TRP 22 HB2 0.01 -0.03 -0.03 -0.04 3.23 3.15 2dk7A10 TRP 22 HB3 0.08 -0.02 0.00 -0.04 3.23 3.25 2dk7A10 TRP 22 HD1 -0.04 0.02 -0.11 -0.04 7.22 7.04 2dk7A10 TRP 22 HE1 -0.07 -0.05 -0.11 -0.04 10.20 9.93 2dk7A10 TRP 22 HE3 0.10 -0.01 -0.30 -0.04 7.59 7.35 2dk7A10 TRP 22 HZ2 -0.06 -0.06 -0.06 -0.04 7.44 7.22 2dk7A10 TRP 22 HZ3 0.09 0.14 -0.26 -0.04 7.13 7.06 2dk7A10 TRP 22 HH2 -0.01 -0.03 -0.12 -0.04 7.19 6.99 2dk7A10 CYS 23 H 0.30 0.47 0.37 -0.55 8.50 9.09 2dk7A10 CYS 23 HA 0.09 0.07 1.04 -0.75 4.58 5.02 2dk7A10 CYS 23 HB2 0.16 -0.09 0.03 -0.04 2.97 3.03 2dk7A10 CYS 23 HB3 0.08 -0.00 -0.29 -0.04 2.97 2.71 2dk7A10 VAL 24 H -0.03 0.37 0.24 -0.55 8.24 8.27 2dk7A10 VAL 24 HA -0.56 0.09 0.57 -0.75 4.13 3.48 2dk7A10 VAL 24 HB -0.26 0.02 0.14 -0.04 2.12 1.98 2dk7A10 VAL 24 HG13 -1.74 0.00 -0.20 -0.04 0.97 -1.01 2dk7A10 VAL 24 HG23 -0.16 -0.00 0.00 -0.04 0.95 0.75 2dk7A10 VAL 25 H -0.93 0.67 0.47 -0.55 8.24 7.90 2dk7A10 VAL 25 HA -0.26 0.29 1.26 -0.75 4.13 4.67 2dk7A10 VAL 25 HB -2.29 -0.07 0.11 -0.04 2.12 -0.17 2dk7A10 VAL 25 HG13 -0.07 0.02 -0.04 -0.04 0.97 0.84 2dk7A10 VAL 25 HG23 -0.33 -0.02 -0.19 -0.04 0.95 0.38 2dk7A10 TRP 26 H 0.30 0.70 0.42 -0.55 7.97 8.85 2dk7A10 TRP 26 HA -0.04 0.25 1.06 -0.75 4.62 5.13 2dk7A10 TRP 26 HB2 -0.30 -0.11 0.16 -0.04 3.23 2.94 2dk7A10 TRP 26 HB3 -0.09 0.07 0.19 -0.04 3.23 3.36 2dk7A10 TRP 26 HD1 0.13 0.03 -0.05 -0.04 7.22 7.29 2dk7A10 TRP 26 HE1 0.05 0.25 -0.01 -0.04 10.20 10.45 2dk7A10 TRP 26 HE3 -0.09 0.14 -0.14 -0.04 7.59 7.45 2dk7A10 TRP 26 HZ2 0.00 0.32 -0.26 -0.04 7.44 7.46 2dk7A10 TRP 26 HZ3 -0.02 -0.01 -0.18 -0.04 7.13 6.88 2dk7A10 TRP 26 HH2 0.00 0.01 -0.14 -0.04 7.19 7.02 2dk7A10 THR 27 H 0.27 0.61 0.34 -0.55 8.28 8.95 2dk7A10 THR 27 HA 0.15 0.18 0.92 -0.75 4.39 4.88 2dk7A10 THR 27 HB 0.18 -0.12 0.05 -0.04 4.32 4.39 2dk7A10 THR 27 HG23 0.29 0.05 -0.33 -0.04 1.22 1.19 2dk7A10 GLY 28 H 0.10 0.30 0.12 -0.55 8.43 8.41 2dk7A10 GLY 28 HA2 0.07 0.17 0.58 -0.51 4.01 4.32 2dk7A10 GLY 28 HA3 0.06 0.09 0.35 -0.51 4.01 4.00 2dk7A10 ASP 29 H 0.12 0.01 -0.35 -0.55 8.40 7.63 2dk7A10 ASP 29 HA 0.06 0.24 0.73 -0.75 4.63 4.91 2dk7A10 ASP 29 HB2 0.07 -0.05 0.01 -0.04 2.71 2.70 2dk7A10 ASP 29 HB3 0.08 0.00 0.05 -0.04 2.70 2.79 2dk7A10 GLU 30 H 0.11 0.22 -0.62 -0.55 8.60 7.76 2dk7A10 GLU 30 HA 0.16 0.07 0.27 -0.75 4.29 4.04 2dk7A10 GLU 30 HB2 0.07 0.08 -0.22 -0.04 2.09 1.98 2dk7A10 GLU 30 HB3 0.09 0.01 0.20 -0.04 1.99 2.25 2dk7A10 GLU 30 HG2 0.08 0.03 0.03 -0.04 2.34 2.44 2dk7A10 GLU 30 HG3 0.06 -0.01 -0.09 -0.04 2.34 2.27 2dk7A10 ARG 31 H 0.19 -0.03 -0.29 -0.55 8.46 7.79 2dk7A10 ARG 31 HA 0.15 0.26 0.85 -0.75 4.34 4.85 2dk7A10 ARG 31 HB2 0.22 -0.16 -0.16 -0.04 1.90 1.75 2dk7A10 ARG 31 HB3 0.32 0.01 -0.01 -0.04 1.80 2.08 2dk7A10 ARG 31 HG2 0.09 0.09 0.05 -0.04 1.67 1.86 2dk7A10 ARG 31 HG3 0.08 0.21 -0.18 -0.04 1.67 1.74 2dk7A10 ARG 31 HD2 0.01 -0.08 -0.04 -0.04 3.22 3.07 2dk7A10 ARG 31 HD3 0.05 0.03 0.02 -0.04 3.22 3.27 2dk7A10 VAL 32 H 0.12 0.27 0.16 -0.55 8.24 8.24 2dk7A10 VAL 32 HA -0.19 0.19 0.89 -0.75 4.13 4.27 2dk7A10 VAL 32 HB -0.58 0.03 -0.17 -0.04 2.12 1.36 2dk7A10 VAL 32 HG13 -0.21 -0.00 -0.03 -0.04 0.97 0.69 2dk7A10 VAL 32 HG23 -1.30 0.01 -0.20 -0.04 0.95 -0.58 2dk7A10 PHE 33 H -0.56 0.77 0.37 -0.55 8.34 8.37 2dk7A10 PHE 33 HA -0.33 0.21 0.89 -0.75 4.62 4.64 2dk7A10 PHE 33 HB2 -0.42 0.29 0.19 -0.04 3.15 3.16 2dk7A10 PHE 33 HB3 -0.62 -0.07 -0.10 -0.04 3.06 2.22 2dk7A10 PHE 33 HD2 -0.25 0.06 -0.24 -0.04 7.28 6.81 2dk7A10 PHE 33 HE2 -0.15 -0.02 -0.20 -0.04 7.38 6.97 2dk7A10 PHE 33 HZ -0.23 -0.00 -0.10 -0.04 7.32 6.94 2dk7A10 PHE 34 H 0.25 0.43 0.21 -0.55 8.34 8.67 2dk7A10 PHE 34 HA -0.10 0.16 0.93 -0.75 4.62 4.86 2dk7A10 PHE 34 HB2 -0.24 -0.02 0.16 -0.04 3.15 3.01 2dk7A10 PHE 34 HB3 -0.13 -0.05 0.01 -0.04 3.06 2.85 2dk7A10 PHE 34 HD2 -0.20 0.07 -0.13 -0.04 7.28 6.99 2dk7A10 PHE 34 HE2 -0.15 -0.03 -0.31 -0.04 7.38 6.84 2dk7A10 PHE 34 HZ -0.15 0.00 -0.14 -0.04 7.32 7.00 2dk7A10 TYR 35 H 0.28 0.41 0.32 -0.55 8.29 8.75 2dk7A10 TYR 35 HA 0.26 0.25 1.10 -0.75 4.56 5.42 2dk7A10 TYR 35 HB2 0.17 0.02 -0.06 -0.04 3.06 3.14 2dk7A10 TYR 35 HB3 -0.03 0.10 0.10 -0.04 2.98 3.11 2dk7A10 TYR 35 HD2 0.05 0.04 -0.13 -0.04 7.15 7.07 2dk7A10 TYR 35 HE2 -0.01 0.03 -0.16 -0.04 6.85 6.67 2dk7A10 ASN 36 H -0.77 0.35 0.12 -0.55 8.53 7.69 2dk7A10 ASN 36 HA -0.63 0.39 0.96 -0.75 4.76 4.73 2dk7A10 ASN 36 HB2 -1.44 0.08 -0.12 -0.04 2.88 1.35 2dk7A10 ASN 36 HB3 -0.65 -0.22 0.23 -0.04 2.79 2.11 2dk7A10 ASN 36 HD21 -1.69 0.02 -0.11 -0.04 7.03 5.21 2dk7A10 ASN 36 HD22 -0.64 0.03 -0.07 -0.04 7.74 7.02 2dk7A10 PRO 37 HA -0.29 0.09 0.41 -0.51 4.44 4.14 2dk7A10 PRO 37 HB2 -0.06 0.05 0.06 -0.04 2.28 2.29 2dk7A10 PRO 37 HB3 0.06 0.03 0.07 -0.04 2.02 2.14 2dk7A10 PRO 37 HG2 -0.15 0.06 0.01 -0.04 2.03 1.91 2dk7A10 PRO 37 HG3 -0.05 0.05 0.00 -0.04 2.03 1.99 2dk7A10 PRO 37 HD2 -0.35 0.48 0.28 -0.04 3.68 4.05 2dk7A10 PRO 37 HD3 -0.44 0.10 -0.08 -0.04 3.65 3.20 2dk7A10 THR 38 H -0.35 -0.01 -0.62 -0.55 8.28 6.75 2dk7A10 THR 38 HA -0.13 0.23 0.79 -0.75 4.39 4.52 2dk7A10 THR 38 HB -0.24 -0.05 0.03 -0.04 4.32 4.02 2dk7A10 THR 38 HG23 -0.11 0.01 -0.01 -0.04 1.22 1.06 2dk7A10 THR 39 H -0.32 0.03 -0.04 -0.55 8.28 7.40 2dk7A10 THR 39 HA -0.12 0.27 0.86 -0.75 4.39 4.64 2dk7A10 THR 39 HB -0.13 0.05 0.14 -0.04 4.32 4.34 2dk7A10 THR 39 HG23 -0.17 0.03 -0.16 -0.04 1.22 0.88 2dk7A10 ARG 40 H -0.20 0.11 -0.13 -0.55 8.46 7.68 2dk7A10 ARG 40 HA -0.04 0.03 0.30 -0.75 4.34 3.88 2dk7A10 ARG 40 HB2 -0.02 0.10 -0.21 -0.04 1.90 1.73 2dk7A10 ARG 40 HB3 0.04 -0.02 0.18 -0.04 1.80 1.96 2dk7A10 ARG 40 HG2 0.01 0.02 -0.02 -0.04 1.67 1.64 2dk7A10 ARG 40 HG3 -0.03 0.01 -0.20 -0.04 1.67 1.41 2dk7A10 ARG 40 HD2 0.04 -0.01 -0.00 -0.04 3.22 3.21 2dk7A10 ARG 40 HD3 0.02 -0.00 -0.03 -0.04 3.22 3.16 2dk7A10 LEU 41 H -0.27 0.05 -0.28 -0.55 8.37 7.33 2dk7A10 LEU 41 HA 0.01 0.22 0.93 -0.75 4.35 4.75 2dk7A10 LEU 41 HB2 -0.14 0.12 -0.06 -0.04 1.64 1.52 2dk7A10 LEU 41 HB3 -0.27 -0.10 -0.00 -0.04 1.64 1.22 2dk7A10 LEU 41 HG 0.04 -0.04 -0.04 -0.04 1.64 1.56 2dk7A10 LEU 41 HD13 0.22 -0.03 -0.23 -0.04 0.93 0.84 2dk7A10 LEU 41 HD23 0.03 0.04 0.03 -0.04 0.89 0.95 2dk7A10 SER 42 H 0.10 0.25 0.12 -0.55 8.46 8.39 2dk7A10 SER 42 HA 0.40 0.33 1.07 -0.75 4.49 5.52 2dk7A10 SER 42 HB2 0.15 0.06 0.00 -0.04 3.95 4.12 2dk7A10 SER 42 HB3 0.35 -0.05 -0.17 -0.04 3.93 4.02 2dk7A10 MET 43 H 0.41 0.39 0.24 -0.55 8.47 8.96 2dk7A10 MET 43 HA 0.09 0.18 0.95 -0.75 4.52 4.99 2dk7A10 MET 43 HB2 0.12 0.18 0.09 -0.04 2.15 2.50 2dk7A10 MET 43 HB3 0.13 -0.08 0.13 -0.04 2.03 2.17 2dk7A10 MET 43 HG2 0.23 0.01 -0.25 -0.04 2.63 2.58 2dk7A10 MET 43 HG3 0.46 0.03 -0.04 -0.04 2.56 2.97 2dk7A10 MET 43 HE3 -0.04 -0.01 -0.09 -0.04 2.10 1.92 2dk7A10 TRP 44 H 0.27 0.13 0.19 -0.55 7.97 8.01 2dk7A10 TRP 44 HA 0.13 0.17 0.69 -0.75 4.62 4.86 2dk7A10 TRP 44 HB2 0.04 -0.03 0.12 -0.04 3.23 3.31 2dk7A10 TRP 44 HB3 0.04 0.03 0.09 -0.04 3.23 3.34 2dk7A10 TRP 44 HD1 -0.01 -0.00 0.00 -0.04 7.22 7.17 2dk7A10 TRP 44 HE1 -0.08 -0.04 -0.06 -0.04 10.20 9.98 2dk7A10 TRP 44 HE3 0.05 0.06 0.04 -0.04 7.59 7.69 2dk7A10 TRP 44 HZ2 -0.13 -0.06 -0.08 -0.04 7.44 7.13 2dk7A10 TRP 44 HZ3 0.05 -0.04 -0.16 -0.04 7.13 6.95 2dk7A10 TRP 44 HH2 -0.05 -0.04 -0.12 -0.04 7.19 6.94 2dk7A10 ASP 45 H 0.22 -0.04 -0.12 -0.55 8.40 7.91 2dk7A10 ASP 45 HA 0.23 0.29 0.89 -0.75 4.63 5.28 2dk7A10 ASP 45 HB2 0.08 -0.06 -0.03 -0.04 2.71 2.67 2dk7A10 ASP 45 HB3 0.03 -0.01 0.06 -0.04 2.70 2.74 2dk7A10 ARG 46 H -0.00 0.15 0.08 -0.55 8.46 8.14 2dk7A10 ARG 46 HA -1.42 0.18 0.67 -0.75 4.34 3.02 2dk7A10 ARG 46 HB2 -0.03 0.03 0.05 -0.04 1.90 1.91 2dk7A10 ARG 46 HB3 -0.21 -0.03 0.13 -0.04 1.80 1.66 2dk7A10 ARG 46 HG2 -1.26 0.02 -0.04 -0.04 1.67 0.35 2dk7A10 ARG 46 HG3 -0.16 0.01 -0.08 -0.04 1.67 1.39 2dk7A10 ARG 46 HD2 -0.25 -0.06 -0.15 -0.04 3.22 2.71 2dk7A10 ARG 46 HD3 -0.52 0.24 -0.22 -0.04 3.22 2.67 2dk7A10 PRO 47 HA -0.22 0.09 0.40 -0.51 4.44 4.20 2dk7A10 PRO 47 HB2 -0.19 -0.10 -0.00 -0.04 2.28 1.95 2dk7A10 PRO 47 HB3 -0.19 0.08 0.06 -0.04 2.02 1.93 2dk7A10 PRO 47 HG2 -1.59 -0.06 -0.02 -0.04 2.03 0.32 2dk7A10 PRO 47 HG3 -2.16 0.09 0.02 -0.04 2.03 -0.06 2dk7A10 PRO 47 HD2 -1.86 0.07 0.23 -0.04 3.68 2.08 2dk7A10 PRO 47 HD3 -0.86 0.44 0.26 -0.04 3.65 3.44 2dk7A10 ASP 48 H -0.10 0.18 0.17 -0.55 8.40 8.10 2dk7A10 ASP 48 HA -0.11 0.11 0.45 -0.75 4.63 4.32 2dk7A10 ASP 48 HB2 -0.03 0.10 -0.02 -0.04 2.71 2.72 2dk7A10 ASP 48 HB3 -0.04 0.05 0.13 -0.04 2.70 2.80 2dk7A10 ASP 49 H -0.01 0.05 -0.13 -0.55 8.40 7.77 2dk7A10 ASP 49 HA 0.05 0.08 0.27 -0.75 4.63 4.28 2dk7A10 ASP 49 HB2 0.38 -0.07 -0.03 -0.04 2.71 2.94 2dk7A10 ASP 49 HB3 0.46 0.04 -0.05 -0.04 2.70 3.11 2dk7A10 LEU 50 H -0.30 0.13 -1.06 -0.55 8.37 6.61 2dk7A10 LEU 50 HA -0.12 0.12 0.80 -0.75 4.35 4.39 2dk7A10 LEU 50 HB2 -0.66 0.15 -0.01 -0.04 1.64 1.08 2dk7A10 LEU 50 HB3 -0.32 -0.07 -0.06 -0.04 1.64 1.16 2dk7A10 LEU 50 HG -1.21 -0.07 -0.18 -0.04 1.64 0.13 2dk7A10 LEU 50 HD13 -0.75 -0.00 -0.07 -0.04 0.93 0.07 2dk7A10 LEU 50 HD23 0.02 -0.00 -0.07 -0.04 0.89 0.79 2dk7A10 ILE 51 H -0.21 0.20 0.14 -0.55 8.25 7.83 2dk7A10 ILE 51 HA -0.11 -0.07 0.38 -0.75 4.18 3.62 2dk7A10 ILE 51 HB -0.08 0.03 0.23 -0.04 1.89 2.02 2dk7A10 ILE 51 HG12 -0.13 -0.02 -0.03 -0.04 1.49 1.27 2dk7A10 ILE 51 HG13 -0.19 0.19 -0.28 -0.04 1.21 0.89 2dk7A10 ILE 51 HG23 -0.05 -0.01 -0.09 -0.04 0.93 0.74 2dk7A10 ILE 51 HD13 -0.08 -0.03 -0.04 -0.04 0.88 0.69 2dk7A10 GLY 52 H -0.05 0.11 0.19 -0.55 8.43 8.14 2dk7A10 GLY 52 HA2 -0.02 -0.04 0.35 -0.51 4.01 3.79 2dk7A10 GLY 52 HA3 -0.02 0.23 0.86 -0.51 4.01 4.57 2dk7A10 ARG 53 H -0.04 0.65 -0.01 -0.55 8.46 8.51 2dk7A10 ARG 53 HA -0.00 0.10 0.77 -0.75 4.34 4.45 2dk7A10 ARG 53 HB2 -0.02 0.07 0.14 -0.04 1.90 2.05 2dk7A10 ARG 53 HB3 0.01 -0.17 0.10 -0.04 1.80 1.70 2dk7A10 ARG 53 HG2 0.00 -0.02 -0.06 -0.04 1.67 1.56 2dk7A10 ARG 53 HG3 -0.01 0.22 -0.05 -0.04 1.67 1.79 2dk7A10 ARG 53 HD2 0.02 0.05 0.06 -0.04 3.22 3.31 2dk7A10 ARG 53 HD3 0.02 -0.07 0.06 -0.04 3.22 3.20 2dk7A10 ALA 54 H 0.01 0.17 0.22 -0.55 8.40 8.25 2dk7A10 ALA 54 HA 0.01 0.17 0.67 -0.75 4.34 4.44 2dk7A10 ALA 54 HB3 0.01 0.04 0.09 -0.04 1.41 1.51 2dk7A10 ASP 55 H 0.02 0.08 0.09 -0.55 8.40 8.05 2dk7A10 ASP 55 HA 0.04 0.08 0.36 -0.75 4.63 4.35 2dk7A10 ASP 55 HB2 0.05 0.10 0.02 -0.04 2.71 2.84 2dk7A10 ASP 55 HB3 0.03 0.03 0.14 -0.04 2.70 2.87 2dk7A10 VAL 56 H 0.03 0.07 -0.32 -0.55 8.24 7.48 2dk7A10 VAL 56 HA 0.07 0.05 0.28 -0.75 4.13 3.78 2dk7A10 VAL 56 HB 0.02 0.00 0.02 -0.04 2.12 2.13 2dk7A10 VAL 56 HG13 -0.01 -0.02 -0.15 -0.04 0.97 0.75 2dk7A10 VAL 56 HG23 0.13 -0.00 -0.18 -0.04 0.95 0.86 2dk7A10 ASP 57 H 0.03 0.15 -0.39 -0.55 8.40 7.64 2dk7A10 ASP 57 HA 0.05 0.02 0.34 -0.75 4.63 4.29 2dk7A10 ASP 57 HB2 0.03 0.13 0.22 -0.04 2.71 3.04 2dk7A10 ASP 57 HB3 0.03 -0.01 -0.01 -0.04 2.70 2.68 2dk7A10 LYS 58 H 0.04 0.47 0.01 -0.55 8.42 8.39 2dk7A10 LYS 58 HA 0.05 -0.03 0.32 -0.75 4.32 3.91 2dk7A10 LYS 58 HB2 0.04 -0.06 0.08 -0.04 1.87 1.88 2dk7A10 LYS 58 HB3 0.05 0.07 0.15 -0.04 1.79 2.02 2dk7A10 LYS 58 HG2 0.05 0.11 -0.32 -0.04 1.46 1.26 2dk7A10 LYS 58 HG3 0.03 -0.04 -0.01 -0.04 1.46 1.40 2dk7A10 LYS 58 HD2 0.03 -0.06 -0.02 -0.04 1.69 1.60 2dk7A10 LYS 58 HD3 0.04 0.01 -0.02 -0.04 1.68 1.67 2dk7A10 LYS 58 HE2 0.02 -0.00 -0.04 -0.04 2.99 2.94 2dk7A10 LYS 58 HE3 0.02 -0.04 -0.02 -0.04 2.99 2.91 2dk7A10 ILE 59 H 0.08 0.50 -0.19 -0.55 8.25 8.09 2dk7A10 ILE 59 HA 0.15 0.05 0.26 -0.75 4.18 3.90 2dk7A10 ILE 59 HB 0.09 0.10 0.10 -0.04 1.89 2.13 2dk7A10 ILE 59 HG12 0.11 -0.02 -0.00 -0.04 1.49 1.54 2dk7A10 ILE 59 HG13 0.08 0.14 0.05 -0.04 1.21 1.44 2dk7A10 ILE 59 HG23 0.26 -0.02 -0.14 -0.04 0.93 1.00 2dk7A10 ILE 59 HD13 0.08 -0.04 -0.11 -0.04 0.88 0.77 2dk7A10 ILE 60 H 0.08 0.39 -0.14 -0.55 8.25 8.03 2dk7A10 ILE 60 HA 0.25 -0.07 0.25 -0.75 4.18 3.86 2dk7A10 ILE 60 HB 0.03 0.09 0.12 -0.04 1.89 2.09 2dk7A10 ILE 60 HG12 -0.46 -0.07 -0.07 -0.04 1.49 0.86 2dk7A10 ILE 60 HG13 -0.15 0.04 0.05 -0.04 1.21 1.11 2dk7A10 ILE 60 HG23 -0.01 -0.02 -0.17 -0.04 0.93 0.68 2dk7A10 ILE 60 HD13 -0.08 -0.03 -0.13 -0.04 0.88 0.60 2dk7A10 GLN 61 H 0.10 0.58 -0.17 -0.55 8.47 8.43 2dk7A10 GLN 61 HA 0.09 -0.08 0.36 -0.75 4.36 3.98 2dk7A10 GLN 61 HB2 0.06 0.10 0.16 -0.04 2.15 2.43 2dk7A10 GLN 61 HB3 0.05 -0.09 0.00 -0.04 2.02 1.94 2dk7A10 GLN 61 HG2 0.06 -0.06 -0.03 -0.04 2.40 2.33 2dk7A10 GLN 61 HG3 0.06 0.13 -0.33 -0.04 2.39 2.20 2dk7A10 GLN 61 HE21 0.04 0.04 -0.02 -0.04 6.97 6.98 2dk7A10 GLN 61 HE22 0.03 -0.05 -0.03 -0.04 7.69 7.59 2dk7A10 GLU 62 H 0.09 0.69 -0.06 -0.55 8.60 8.78 2dk7A10 GLU 62 HA -0.00 0.15 0.91 -0.75 4.29 4.59 2dk7A10 GLU 62 HB2 0.02 -0.12 0.03 -0.04 2.09 1.98 2dk7A10 GLU 62 HB3 0.02 -0.06 0.14 -0.04 1.99 2.05 2dk7A10 GLU 62 HG2 -0.03 0.07 0.04 -0.04 2.34 2.38 2dk7A10 GLU 62 HG3 -0.01 -0.12 -0.01 -0.04 2.34 2.15 2dk7A10 PRO 63 HA -0.27 0.10 0.41 -0.51 4.44 4.17 2dk7A10 PRO 63 HB2 -1.21 -0.33 -0.01 -0.04 2.28 0.69 2dk7A10 PRO 63 HB3 -0.81 0.04 0.07 -0.04 2.02 1.28 2dk7A10 PRO 63 HG2 -0.43 0.21 0.17 -0.04 2.03 1.94 2dk7A10 PRO 63 HG3 -0.20 -0.04 0.08 -0.04 2.03 1.83 2dk7A10 PRO 63 HD2 -0.08 0.01 0.33 -0.04 3.68 3.91 2dk7A10 PRO 63 HD3 0.08 0.45 -0.17 -0.04 3.65 3.98 2dk7A10 PRO 64 HA -0.15 0.12 0.35 -0.51 4.44 4.26 2dk7A10 PRO 64 HB2 -0.09 0.01 -0.06 -0.04 2.28 2.10 2dk7A10 PRO 64 HB3 -0.07 0.04 0.06 -0.04 2.02 2.02 2dk7A10 PRO 64 HG2 -0.28 -0.12 0.06 -0.04 2.03 1.64 2dk7A10 PRO 64 HG3 -0.05 0.07 -0.00 -0.04 2.03 2.00 2dk7A10 PRO 64 HD2 -1.51 0.04 0.15 -0.04 3.68 2.31 2dk7A10 PRO 64 HD3 -0.18 0.24 0.15 -0.04 3.65 3.81 2dk7A10 HIS 65 H -0.29 0.07 -0.08 -0.55 8.41 7.57 2dk7A10 HIS 65 HA -0.16 0.08 0.40 -0.75 4.63 4.19 2dk7A10 HIS 65 HB2 -0.15 0.03 -0.02 -0.04 3.26 3.08 2dk7A10 HIS 65 HB3 -0.24 -0.02 0.05 -0.04 3.20 2.94 2dk7A10 HIS 65 HD2 -1.23 0.02 0.01 -0.04 6.97 5.73 2dk7A10 HIS 65 HE1 -0.12 0.02 -0.02 -0.04 7.75 7.59 2dk7A10 LYS 66 H -1.81 0.01 -0.23 -0.55 8.42 5.83 2dk7A10 LYS 66 HA -0.34 0.05 0.58 -0.75 4.32 3.85 2dk7A10 LYS 66 HB2 -0.58 -0.05 0.02 -0.04 1.87 1.22 2dk7A10 LYS 66 HB3 -0.83 0.03 0.10 -0.04 1.79 1.05 2dk7A10 LYS 66 HG2 -0.16 0.03 -0.03 -0.04 1.46 1.26 2dk7A10 LYS 66 HG3 -0.21 0.00 -0.39 -0.04 1.46 0.83 2dk7A10 LYS 66 HD2 -0.08 -0.02 -0.10 -0.04 1.69 1.45 2dk7A10 LYS 66 HD3 -0.13 -0.00 -0.04 -0.04 1.68 1.47 2dk7A10 LYS 66 HE2 -0.02 -0.02 -0.02 -0.04 2.99 2.89 2dk7A10 LYS 66 HE3 -0.02 0.02 -0.02 -0.04 2.99 2.94 2dk7A10 LYS 67 H -0.16 0.16 0.07 -0.55 8.42 7.93 2dk7A10 LYS 67 HA -0.13 0.26 0.88 -0.75 4.32 4.58 2dk7A10 LYS 67 HB2 -0.09 -0.05 0.15 -0.04 1.87 1.84 2dk7A10 LYS 67 HB3 -0.07 -0.07 -0.00 -0.04 1.79 1.61 2dk7A10 LYS 67 HG2 -0.16 0.12 -0.63 -0.04 1.46 0.75 2dk7A10 LYS 67 HG3 -0.09 -0.08 -0.06 -0.04 1.46 1.19 2dk7A10 LYS 67 HD2 -0.07 -0.14 -0.06 -0.04 1.69 1.38 2dk7A10 LYS 67 HD3 -0.10 0.07 -0.04 -0.04 1.68 1.56 2dk7A10 LYS 67 HE2 -0.08 -0.09 -0.09 -0.04 2.99 2.68 2dk7A10 LYS 67 HE3 -0.15 0.24 0.04 -0.04 2.99 3.08 2dk7A10 SER 68 H -0.08 0.32 -0.01 -0.55 8.46 8.14 2dk7A10 SER 68 HA -0.04 0.13 0.98 -0.75 4.49 4.81 2dk7A10 SER 68 HB2 -0.05 0.04 0.08 -0.04 3.95 3.98 2dk7A10 SER 68 HB3 -0.03 0.01 -0.01 -0.04 3.93 3.85 2dk7A10 GLY 69 H -0.03 0.18 0.13 -0.55 8.43 8.17 2dk7A10 GLY 69 HA2 -0.02 0.22 0.79 -0.51 4.01 4.49 2dk7A10 GLY 69 HA3 -0.02 0.04 0.22 -0.51 4.01 3.74 2dk7A10 PRO 70 HA -0.01 0.07 0.43 -0.51 4.44 4.42 2dk7A10 PRO 70 HB2 -0.01 0.01 0.12 -0.04 2.28 2.36 2dk7A10 PRO 70 HB3 -0.00 0.03 0.10 -0.04 2.02 2.10 2dk7A10 PRO 70 HG2 -0.01 0.02 0.14 -0.04 2.03 2.14 2dk7A10 PRO 70 HG3 -0.01 0.04 0.09 -0.04 2.03 2.12 2dk7A10 PRO 70 HD2 -0.01 0.11 0.16 -0.04 3.68 3.89 2dk7A10 PRO 70 HD3 -0.01 0.16 0.17 -0.04 3.65 3.93 2dk7A10 SER 71 H -0.01 0.33 0.33 -0.55 8.46 8.56 2dk7A10 SER 71 HA -0.01 0.15 0.87 -0.75 4.49 4.75 2dk7A10 SER 71 HB2 -0.01 -0.01 -0.04 -0.04 3.95 3.85 2dk7A10 SER 71 HB3 -0.01 0.05 -0.06 -0.04 3.93 3.87 2dk7A10 SER 72 H -0.01 0.21 0.07 -0.55 8.46 8.19 2dk7A10 SER 72 HA -0.00 0.13 0.72 -0.75 4.49 4.58 2dk7A10 SER 72 HB2 -0.00 0.00 0.21 -0.04 3.95 4.12 2dk7A10 SER 72 HB3 -0.00 0.02 0.06 -0.04 3.93 3.97 2dk7A10 GLY 73 H -0.00 0.30 -0.00 -0.55 8.43 8.17 2dk7A10 GLY 73 HA2 -0.00 0.08 0.18 -0.51 4.01 3.76 2dk7A10 GLY 73 HA3 -0.00 0.11 0.20 -0.51 4.01 3.81