============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. HIS 11 0.900 -20.942 13.747 -12.674 -99.200 -91.000 PHE 12 1.000 -22.869 16.694 -6.140 -99.200 -91.000 TRP 19 1.040 -14.364 7.089 5.740 -99.200 -91.000 TRP6 19 1.020 -15.508 6.941 3.682 -99.200 -91.000 HIS 21 0.900 -15.997 3.817 -2.053 -99.200 -91.000 TYR 27 0.840 -11.148 -1.626 2.026 -99.200 -91.000 TRP 33 1.040 -8.995 -3.606 0.458 -99.200 -91.000 TRP6 33 1.020 -7.877 -1.674 1.222 -99.200 -91.000 PHE 55 1.000 -7.037 1.654 -3.404 -99.200 -91.000 HIS 60 0.900 -2.485 -12.220 -1.154 -99.200 -91.000 TYR 65 0.840 7.021 -17.835 -11.678 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ec3A17 GLY 1 HA2 -0.01 -0.07 0.20 -0.51 4.01 3.63 2ec3A17 GLY 1 HA3 -0.01 -0.02 0.14 -0.51 4.01 3.61 2ec3A17 SER 2 H -0.01 0.22 0.13 -0.55 8.46 8.26 2ec3A17 SER 2 HA -0.01 0.15 0.62 -0.75 4.49 4.49 2ec3A17 SER 2 HB2 -0.01 -0.21 0.13 -0.04 3.95 3.82 2ec3A17 SER 2 HB3 -0.01 0.17 -0.19 -0.04 3.93 3.86 2ec3A17 SER 3 H -0.01 0.04 0.17 -0.55 8.46 8.11 2ec3A17 SER 3 HA -0.01 0.26 0.89 -0.75 4.49 4.88 2ec3A17 SER 3 HB2 -0.02 -0.12 0.14 -0.04 3.95 3.90 2ec3A17 SER 3 HB3 -0.01 0.06 0.01 -0.04 3.93 3.95 2ec3A17 GLY 4 H -0.02 -0.04 0.16 -0.55 8.43 7.99 2ec3A17 GLY 4 HA2 -0.02 0.03 0.26 -0.51 4.01 3.77 2ec3A17 GLY 4 HA3 -0.01 0.21 0.65 -0.51 4.01 4.36 2ec3A17 SER 5 H -0.02 -0.04 0.05 -0.55 8.46 7.90 2ec3A17 SER 5 HA -0.02 0.11 0.40 -0.75 4.49 4.23 2ec3A17 SER 5 HB2 -0.03 -0.06 0.14 -0.04 3.95 3.95 2ec3A17 SER 5 HB3 -0.05 -0.01 0.22 -0.04 3.93 4.05 2ec3A17 SER 6 H -0.01 0.35 0.41 -0.55 8.46 8.66 2ec3A17 SER 6 HA -0.02 0.11 0.67 -0.75 4.49 4.50 2ec3A17 SER 6 HB2 -0.01 0.07 0.05 -0.04 3.95 4.01 2ec3A17 SER 6 HB3 -0.01 -0.01 0.09 -0.04 3.93 3.95 2ec3A17 GLY 7 H -0.01 0.21 0.02 -0.55 8.43 8.10 2ec3A17 GLY 7 HA2 -0.00 0.05 0.57 -0.51 4.01 4.12 2ec3A17 GLY 7 HA3 0.00 0.05 0.35 -0.51 4.01 3.90 2ec3A17 GLY 8 H -0.01 0.07 0.02 -0.55 8.43 7.97 2ec3A17 GLY 8 HA2 -0.03 -0.04 0.39 -0.51 4.01 3.82 2ec3A17 GLY 8 HA3 -0.02 0.10 0.33 -0.51 4.01 3.92 2ec3A17 SER 9 H -0.06 0.03 0.14 -0.55 8.46 8.02 2ec3A17 SER 9 HA -0.04 0.22 0.82 -0.75 4.49 4.73 2ec3A17 SER 9 HB2 -0.08 -0.04 0.18 -0.04 3.95 3.97 2ec3A17 SER 9 HB3 -0.06 0.06 -0.02 -0.04 3.93 3.87 2ec3A17 GLY 10 H -0.16 0.01 0.16 -0.55 8.43 7.89 2ec3A17 GLY 10 HA2 -0.33 0.02 0.28 -0.51 4.01 3.46 2ec3A17 GLY 10 HA3 -0.13 0.22 0.81 -0.51 4.01 4.40 2ec3A17 HIS 11 H -0.08 0.05 0.12 -0.55 8.41 7.95 2ec3A17 HIS 11 HA -0.15 0.24 0.94 -0.75 4.63 4.91 2ec3A17 HIS 11 HB2 -0.18 -0.02 0.09 -0.04 3.26 3.11 2ec3A17 HIS 11 HB3 -0.34 0.04 0.04 -0.04 3.20 2.90 2ec3A17 HIS 11 HD2 -0.09 0.04 -0.03 -0.04 6.97 6.86 2ec3A17 HIS 11 HE1 -0.01 0.02 -0.03 -0.04 7.75 7.68 2ec3A17 PHE 12 H 0.14 0.01 0.10 -0.55 8.34 8.04 2ec3A17 PHE 12 HA 0.03 0.24 0.92 -0.75 4.62 5.06 2ec3A17 PHE 12 HB2 0.04 -0.05 0.19 -0.04 3.15 3.29 2ec3A17 PHE 12 HB3 0.02 0.04 0.09 -0.04 3.06 3.17 2ec3A17 PHE 12 HD2 0.03 0.01 0.01 -0.04 7.28 7.29 2ec3A17 PHE 12 HE2 0.01 0.00 -0.02 -0.04 7.38 7.33 2ec3A17 PHE 12 HZ 0.00 0.00 -0.02 -0.04 7.32 7.26 2ec3A17 ARG 13 H 0.07 0.26 -0.07 -0.55 8.46 8.17 2ec3A17 ARG 13 HA 0.03 0.16 0.88 -0.75 4.34 4.66 2ec3A17 ARG 13 HB2 -0.01 0.05 0.03 -0.04 1.90 1.94 2ec3A17 ARG 13 HB3 -0.01 0.04 -0.11 -0.04 1.80 1.68 2ec3A17 ARG 13 HG2 -0.00 0.00 -0.04 -0.04 1.67 1.59 2ec3A17 ARG 13 HG3 0.01 -0.00 -0.19 -0.04 1.67 1.44 2ec3A17 ARG 13 HD2 -0.01 -0.00 -0.11 -0.04 3.22 3.06 2ec3A17 ARG 13 HD3 -0.02 0.04 -0.08 -0.04 3.22 3.12 2ec3A17 CYS 14 H -0.01 0.22 0.19 -0.55 8.50 8.35 2ec3A17 CYS 14 HA 0.00 0.19 0.79 -0.75 4.58 4.81 2ec3A17 CYS 14 HB2 -0.02 0.01 -0.06 -0.04 2.97 2.86 2ec3A17 CYS 14 HB3 -0.03 -0.02 0.01 -0.04 2.97 2.90 2ec3A17 ASP 15 H -0.03 0.17 0.10 -0.55 8.40 8.10 2ec3A17 ASP 15 HA -0.05 0.19 0.94 -0.75 4.63 4.96 2ec3A17 ASP 15 HB2 -0.02 -0.01 0.02 -0.04 2.71 2.65 2ec3A17 ASP 15 HB3 -0.03 -0.01 0.19 -0.04 2.70 2.82 2ec3A17 SER 16 H -0.09 0.33 0.14 -0.55 8.46 8.29 2ec3A17 SER 16 HA -0.10 0.06 0.65 -0.75 4.49 4.34 2ec3A17 SER 16 HB2 -0.25 0.03 0.00 -0.04 3.95 3.69 2ec3A17 SER 16 HB3 -0.21 -0.07 0.06 -0.04 3.93 3.67 2ec3A17 SER 17 H -0.10 0.13 0.04 -0.55 8.46 7.98 2ec3A17 SER 17 HA -0.12 0.52 0.74 -0.75 4.49 4.87 2ec3A17 SER 17 HB2 -0.05 0.24 -0.38 -0.04 3.95 3.72 2ec3A17 SER 17 HB3 -0.03 -0.00 -0.02 -0.04 3.93 3.83 2ec3A17 ARG 18 H -0.30 0.10 -0.16 -0.55 8.46 7.55 2ec3A17 ARG 18 HA -0.01 0.12 0.58 -0.75 4.34 4.27 2ec3A17 ARG 18 HB2 -0.40 -0.02 0.13 -0.04 1.90 1.56 2ec3A17 ARG 18 HB3 0.13 0.04 -0.03 -0.04 1.80 1.90 2ec3A17 ARG 18 HG2 0.06 0.02 0.01 -0.04 1.67 1.73 2ec3A17 ARG 18 HG3 0.02 0.04 0.02 -0.04 1.67 1.70 2ec3A17 ARG 18 HD2 -0.03 0.03 -0.00 -0.04 3.22 3.18 2ec3A17 ARG 18 HD3 -0.12 -0.18 0.01 -0.04 3.22 2.89 2ec3A17 TRP 19 H -0.78 0.13 0.05 -0.55 7.97 6.83 2ec3A17 TRP 19 HA 0.05 0.18 0.86 -0.75 4.62 4.97 2ec3A17 TRP 19 HB2 -0.01 0.07 -0.13 -0.04 3.23 3.12 2ec3A17 TRP 19 HB3 0.00 -0.00 -0.16 -0.04 3.23 3.03 2ec3A17 TRP 19 HD1 0.00 0.01 -0.15 -0.04 7.22 7.04 2ec3A17 TRP 19 HE1 -0.00 -0.00 -0.03 -0.04 10.20 10.13 2ec3A17 TRP 19 HE3 0.05 0.26 -0.45 -0.04 7.59 7.41 2ec3A17 TRP 19 HZ2 0.00 -0.01 -0.03 -0.04 7.44 7.36 2ec3A17 TRP 19 HZ3 0.17 -0.02 -0.16 -0.04 7.13 7.08 2ec3A17 TRP 19 HH2 0.02 -0.01 -0.05 -0.04 7.19 7.11 2ec3A17 CYS 20 H 0.32 0.60 0.17 -0.55 8.50 9.04 2ec3A17 CYS 20 HA 0.25 0.16 0.57 -0.75 4.58 4.80 2ec3A17 CYS 20 HB2 0.27 -0.05 0.01 -0.04 2.97 3.16 2ec3A17 CYS 20 HB3 0.45 -0.02 -0.01 -0.04 2.97 3.35 2ec3A17 HIS 21 H 0.41 0.21 0.05 -0.55 8.41 8.53 2ec3A17 HIS 21 HA 0.17 0.28 0.72 -0.75 4.63 5.05 2ec3A17 HIS 21 HB2 0.51 0.12 -0.23 -0.04 3.26 3.62 2ec3A17 HIS 21 HB3 0.22 0.01 0.06 -0.04 3.20 3.45 2ec3A17 HIS 21 HD2 0.27 0.08 -0.13 -0.04 6.97 7.15 2ec3A17 HIS 21 HE1 0.08 0.05 -0.14 -0.04 7.75 7.70 2ec3A17 ASP 22 H 0.01 0.16 0.07 -0.55 8.40 8.09 2ec3A17 ASP 22 HA 0.32 0.27 0.94 -0.75 4.63 5.40 2ec3A17 ASP 22 HB2 -0.24 -0.01 -0.06 -0.04 2.71 2.36 2ec3A17 ASP 22 HB3 0.02 -0.05 0.07 -0.04 2.70 2.69 2ec3A17 ASN 23 H -0.09 0.04 0.08 -0.55 8.53 8.01 2ec3A17 ASN 23 HA 0.01 0.29 0.83 -0.75 4.76 5.14 2ec3A17 ASN 23 HB2 0.05 0.01 -0.07 -0.04 2.88 2.83 2ec3A17 ASN 23 HB3 -0.02 -0.03 0.21 -0.04 2.79 2.91 2ec3A17 ASN 23 HD21 -0.01 -0.04 0.13 -0.04 7.03 7.07 2ec3A17 ASN 23 HD22 0.01 0.02 0.06 -0.04 7.74 7.79 2ec3A17 GLY 24 H -0.76 0.18 -0.23 -0.55 8.43 7.07 2ec3A17 GLY 24 HA2 -0.28 0.06 0.29 -0.51 4.01 3.57 2ec3A17 GLY 24 HA3 -0.16 0.18 0.57 -0.51 4.01 4.09 2ec3A17 VAL 25 H -0.36 0.03 -0.79 -0.55 8.24 6.56 2ec3A17 VAL 25 HA -0.45 0.10 0.45 -0.75 4.13 3.48 2ec3A17 VAL 25 HB -0.92 -0.13 0.00 -0.04 2.12 1.03 2ec3A17 VAL 25 HG13 -1.02 0.02 -0.21 -0.04 0.97 -0.28 2ec3A17 VAL 25 HG23 -0.24 0.04 -0.01 -0.04 0.95 0.70 2ec3A17 ASN 26 H -0.53 0.15 0.12 -0.55 8.53 7.71 2ec3A17 ASN 26 HA -0.19 0.47 0.85 -0.75 4.76 5.13 2ec3A17 ASN 26 HB2 -0.53 -0.05 0.19 -0.04 2.88 2.45 2ec3A17 ASN 26 HB3 -0.76 0.02 0.00 -0.04 2.79 2.01 2ec3A17 ASN 26 HD21 -0.55 0.11 -0.15 -0.04 7.03 6.40 2ec3A17 ASN 26 HD22 -0.57 0.00 -0.08 -0.04 7.74 7.05 2ec3A17 TYR 27 H -0.26 0.36 0.03 -0.55 8.29 7.88 2ec3A17 TYR 27 HA -0.16 0.10 0.59 -0.75 4.56 4.33 2ec3A17 TYR 27 HB2 -0.45 -0.06 -0.06 -0.04 3.06 2.45 2ec3A17 TYR 27 HB3 -0.22 0.04 -0.06 -0.04 2.98 2.70 2ec3A17 TYR 27 HD2 -0.59 0.02 -0.19 -0.04 7.15 6.35 2ec3A17 TYR 27 HE2 -0.64 -0.14 -0.05 -0.04 6.85 5.98 2ec3A17 LYS 28 H 0.15 0.10 0.16 -0.55 8.42 8.27 2ec3A17 LYS 28 HA 0.18 0.20 0.71 -0.75 4.32 4.66 2ec3A17 LYS 28 HB2 0.11 -0.06 0.10 -0.04 1.87 1.98 2ec3A17 LYS 28 HB3 0.11 0.10 0.05 -0.04 1.79 2.01 2ec3A17 LYS 28 HG2 0.06 0.02 0.03 -0.04 1.46 1.53 2ec3A17 LYS 28 HG3 0.10 0.06 -0.01 -0.04 1.46 1.56 2ec3A17 LYS 28 HD2 0.01 -0.05 -0.02 -0.04 1.69 1.59 2ec3A17 LYS 28 HD3 0.03 -0.03 0.06 -0.04 1.68 1.70 2ec3A17 LYS 28 HE2 -0.01 -0.02 0.01 -0.04 2.99 2.92 2ec3A17 LYS 28 HE3 -0.04 0.01 -0.04 -0.04 2.99 2.88 2ec3A17 ILE 29 H 0.14 0.23 0.16 -0.55 8.25 8.23 2ec3A17 ILE 29 HA 0.16 -0.02 0.23 -0.75 4.18 3.79 2ec3A17 ILE 29 HB 0.09 -0.06 0.18 -0.04 1.89 2.06 2ec3A17 ILE 29 HG12 0.10 -0.07 -0.15 -0.04 1.49 1.33 2ec3A17 ILE 29 HG13 0.11 0.05 0.10 -0.04 1.21 1.44 2ec3A17 ILE 29 HG23 0.08 0.06 -0.13 -0.04 0.93 0.90 2ec3A17 ILE 29 HD13 0.06 0.01 0.08 -0.04 0.88 0.99 2ec3A17 GLY 30 H 0.17 0.45 0.30 -0.55 8.43 8.80 2ec3A17 GLY 30 HA2 0.08 0.03 0.42 -0.51 4.01 4.04 2ec3A17 GLY 30 HA3 0.09 0.12 0.86 -0.51 4.01 4.56 2ec3A17 GLU 31 H 0.17 0.29 -0.41 -0.55 8.60 8.10 2ec3A17 GLU 31 HA 0.14 0.04 0.35 -0.75 4.29 4.06 2ec3A17 GLU 31 HB2 0.27 0.16 0.15 -0.04 2.09 2.63 2ec3A17 GLU 31 HB3 0.32 -0.02 0.06 -0.04 1.99 2.31 2ec3A17 GLU 31 HG2 0.12 0.05 0.01 -0.04 2.34 2.48 2ec3A17 GLU 31 HG3 0.13 -0.10 0.08 -0.04 2.34 2.41 2ec3A17 LYS 32 H 0.20 0.17 0.21 -0.55 8.42 8.45 2ec3A17 LYS 32 HA -0.07 0.29 0.94 -0.75 4.32 4.72 2ec3A17 LYS 32 HB2 0.01 -0.06 0.05 -0.04 1.87 1.83 2ec3A17 LYS 32 HB3 -0.13 0.00 -0.04 -0.04 1.79 1.58 2ec3A17 LYS 32 HG2 -0.07 -0.04 -0.09 -0.04 1.46 1.22 2ec3A17 LYS 32 HG3 -0.05 0.18 -0.16 -0.04 1.46 1.39 2ec3A17 LYS 32 HD2 0.06 -0.05 -0.19 -0.04 1.69 1.47 2ec3A17 LYS 32 HD3 0.02 -0.10 -0.05 -0.04 1.68 1.52 2ec3A17 LYS 32 HE2 -0.00 -0.00 -0.01 -0.04 2.99 2.93 2ec3A17 LYS 32 HE3 0.03 0.02 -0.00 -0.04 2.99 2.99 2ec3A17 TRP 33 H -0.63 0.50 0.27 -0.55 7.97 7.57 2ec3A17 TRP 33 HA 0.01 0.18 0.86 -0.75 4.62 4.92 2ec3A17 TRP 33 HB2 0.09 0.01 0.15 -0.04 3.23 3.43 2ec3A17 TRP 33 HB3 0.14 0.00 -0.12 -0.04 3.23 3.21 2ec3A17 TRP 33 HD1 -0.15 0.24 -0.22 -0.04 7.22 7.04 2ec3A17 TRP 33 HE1 -0.57 -0.02 -0.13 -0.04 10.20 9.44 2ec3A17 TRP 33 HE3 -0.21 -0.13 -0.31 -0.04 7.59 6.91 2ec3A17 TRP 33 HZ2 -1.22 -0.02 -0.18 -0.04 7.44 5.98 2ec3A17 TRP 33 HZ3 -0.09 -0.04 -0.15 -0.04 7.13 6.81 2ec3A17 TRP 33 HH2 -0.13 -0.05 -0.29 -0.04 7.19 6.68 2ec3A17 ASP 34 H 0.25 0.14 0.20 -0.55 8.40 8.44 2ec3A17 ASP 34 HA -0.05 0.26 0.99 -0.75 4.63 5.08 2ec3A17 ASP 34 HB2 0.08 -0.02 0.11 -0.04 2.71 2.85 2ec3A17 ASP 34 HB3 0.01 0.02 0.05 -0.04 2.70 2.74 2ec3A17 ARG 35 H -0.05 0.43 0.37 -0.55 8.46 8.66 2ec3A17 ARG 35 HA 0.07 0.10 0.66 -0.75 4.34 4.42 2ec3A17 ARG 35 HB2 0.07 -0.02 0.11 -0.04 1.90 2.02 2ec3A17 ARG 35 HB3 0.14 0.01 -0.23 -0.04 1.80 1.67 2ec3A17 ARG 35 HG2 -0.18 -0.01 -0.15 -0.04 1.67 1.29 2ec3A17 ARG 35 HG3 -0.05 -0.01 -0.29 -0.04 1.67 1.28 2ec3A17 ARG 35 HD2 -0.01 -0.07 -0.12 -0.04 3.22 2.98 2ec3A17 ARG 35 HD3 -0.02 -0.06 -0.18 -0.04 3.22 2.92 2ec3A17 GLN 36 H 0.03 0.11 0.15 -0.55 8.47 8.21 2ec3A17 GLN 36 HA -0.02 0.15 0.58 -0.75 4.36 4.32 2ec3A17 GLN 36 HB2 0.01 -0.05 0.12 -0.04 2.15 2.19 2ec3A17 GLN 36 HB3 0.02 0.02 0.06 -0.04 2.02 2.07 2ec3A17 GLN 36 HG2 -0.00 0.02 0.06 -0.04 2.40 2.43 2ec3A17 GLN 36 HG3 -0.00 -0.01 0.06 -0.04 2.39 2.40 2ec3A17 GLN 36 HE21 0.00 -0.07 -0.01 -0.04 6.97 6.85 2ec3A17 GLN 36 HE22 0.01 -0.01 -0.02 -0.04 7.69 7.63 2ec3A17 GLY 37 H -0.02 0.32 -0.20 -0.55 8.43 7.98 2ec3A17 GLY 37 HA2 -0.00 0.12 0.55 -0.51 4.01 4.17 2ec3A17 GLY 37 HA3 -0.02 0.19 0.18 -0.51 4.01 3.85 2ec3A17 GLU 38 H 0.00 0.16 0.06 -0.55 8.60 8.28 2ec3A17 GLU 38 HA 0.01 0.12 0.35 -0.75 4.29 4.02 2ec3A17 GLU 38 HB2 0.01 -0.06 0.15 -0.04 2.09 2.14 2ec3A17 GLU 38 HB3 0.01 0.06 -0.01 -0.04 1.99 2.00 2ec3A17 GLU 38 HG2 0.01 0.03 0.03 -0.04 2.34 2.37 2ec3A17 GLU 38 HG3 0.02 0.04 0.05 -0.04 2.34 2.41 2ec3A17 ASN 39 H -0.00 0.07 -0.17 -0.55 8.53 7.88 2ec3A17 ASN 39 HA -0.00 0.28 0.81 -0.75 4.76 5.09 2ec3A17 ASN 39 HB2 -0.01 -0.05 0.14 -0.04 2.88 2.91 2ec3A17 ASN 39 HB3 -0.01 0.06 0.17 -0.04 2.79 2.97 2ec3A17 ASN 39 HD21 -0.00 -0.03 0.02 -0.04 7.03 6.98 2ec3A17 ASN 39 HD22 0.00 0.05 -0.02 -0.04 7.74 7.73 2ec3A17 GLY 40 H -0.01 0.59 -0.72 -0.55 8.43 7.74 2ec3A17 GLY 40 HA2 -0.01 0.05 0.29 -0.51 4.01 3.83 2ec3A17 GLY 40 HA3 -0.02 0.15 0.52 -0.51 4.01 4.16 2ec3A17 GLN 41 H -0.03 0.21 -0.89 -0.55 8.47 7.22 2ec3A17 GLN 41 HA -0.06 0.00 0.33 -0.75 4.36 3.88 2ec3A17 GLN 41 HB2 -0.04 0.10 -0.01 -0.04 2.15 2.16 2ec3A17 GLN 41 HB3 -0.04 0.06 0.05 -0.04 2.02 2.06 2ec3A17 GLN 41 HG2 -0.02 -0.13 -0.09 -0.04 2.40 2.12 2ec3A17 GLN 41 HG3 -0.02 -0.09 -0.08 -0.04 2.39 2.15 2ec3A17 GLN 41 HE21 0.00 0.07 0.00 -0.04 6.97 7.01 2ec3A17 GLN 41 HE22 -0.01 -0.06 0.00 -0.04 7.69 7.59 2ec3A17 MET 42 H -0.12 0.04 0.21 -0.55 8.47 8.05 2ec3A17 MET 42 HA -0.12 0.22 0.58 -0.75 4.52 4.44 2ec3A17 MET 42 HB2 -0.36 -0.08 0.18 -0.04 2.15 1.85 2ec3A17 MET 42 HB3 -0.47 -0.00 0.03 -0.04 2.03 1.54 2ec3A17 MET 42 HG2 -0.11 0.07 0.07 -0.04 2.63 2.62 2ec3A17 MET 42 HG3 -0.13 -0.02 0.10 -0.04 2.56 2.47 2ec3A17 MET 42 HE3 -0.05 0.00 -0.02 -0.04 2.10 1.99 2ec3A17 MET 43 H -0.10 0.61 0.35 -0.55 8.47 8.78 2ec3A17 MET 43 HA 0.00 0.19 0.88 -0.75 4.52 4.84 2ec3A17 MET 43 HB2 -0.05 0.01 -0.18 -0.04 2.15 1.88 2ec3A17 MET 43 HB3 -0.04 -0.04 -0.22 -0.04 2.03 1.68 2ec3A17 MET 43 HG2 -0.03 0.09 -0.43 -0.04 2.63 2.22 2ec3A17 MET 43 HG3 -0.03 0.13 -0.32 -0.04 2.56 2.30 2ec3A17 MET 43 HE3 -0.00 -0.01 -0.35 -0.04 2.10 1.69 2ec3A17 SER 44 H 0.04 0.60 0.25 -0.55 8.46 8.80 2ec3A17 SER 44 HA -0.21 0.30 1.02 -0.75 4.49 4.85 2ec3A17 SER 44 HB2 -0.20 0.04 -0.02 -0.04 3.95 3.73 2ec3A17 SER 44 HB3 -0.01 -0.06 0.01 -0.04 3.93 3.84 2ec3A17 CYS 45 H -0.90 0.44 0.23 -0.55 8.50 7.71 2ec3A17 CYS 45 HA -0.44 0.27 0.62 -0.75 4.58 4.27 2ec3A17 CYS 45 HB2 -2.30 -0.02 -0.00 -0.04 2.97 0.60 2ec3A17 CYS 45 HB3 -0.86 -0.05 -0.22 -0.04 2.97 1.79 2ec3A17 THR 46 H -0.28 0.55 0.20 -0.55 8.28 8.20 2ec3A17 THR 46 HA -0.28 0.32 1.04 -0.75 4.39 4.72 2ec3A17 THR 46 HB -0.07 -0.06 0.18 -0.04 4.32 4.33 2ec3A17 THR 46 HG23 0.01 0.06 -0.10 -0.04 1.22 1.15 2ec3A17 CYS 47 H 0.33 0.49 0.06 -0.55 8.50 8.83 2ec3A17 CYS 47 HA 0.44 -0.06 0.30 -0.75 4.58 4.51 2ec3A17 CYS 47 HB2 0.60 -0.03 -0.11 -0.04 2.97 3.40 2ec3A17 CYS 47 HB3 0.31 -0.00 0.10 -0.04 2.97 3.33 2ec3A17 LEU 48 H 0.19 0.17 0.15 -0.55 8.37 8.34 2ec3A17 LEU 48 HA 0.08 0.17 0.71 -0.75 4.35 4.55 2ec3A17 LEU 48 HB2 0.05 0.06 0.18 -0.04 1.64 1.89 2ec3A17 LEU 48 HB3 0.04 -0.01 -0.01 -0.04 1.64 1.62 2ec3A17 LEU 48 HG 0.09 0.08 0.17 -0.04 1.64 1.94 2ec3A17 LEU 48 HD13 0.02 -0.01 -0.23 -0.04 0.93 0.67 2ec3A17 LEU 48 HD23 0.03 0.00 -0.05 -0.04 0.89 0.83 2ec3A17 GLY 49 H 0.08 0.15 -0.04 -0.55 8.43 8.08 2ec3A17 GLY 49 HA2 0.06 -0.04 0.12 -0.51 4.01 3.64 2ec3A17 GLY 49 HA3 0.05 0.31 0.79 -0.51 4.01 4.65 2ec3A17 ASN 50 H 0.01 -0.13 0.08 -0.55 8.53 7.94 2ec3A17 ASN 50 HA -0.00 0.29 0.94 -0.75 4.76 5.23 2ec3A17 ASN 50 HB2 -0.02 -0.11 0.23 -0.04 2.88 2.94 2ec3A17 ASN 50 HB3 -0.02 0.05 0.09 -0.04 2.79 2.87 2ec3A17 ASN 50 HD21 -0.02 -0.05 0.01 -0.04 7.03 6.93 2ec3A17 ASN 50 HD22 -0.00 0.06 -0.05 -0.04 7.74 7.71 2ec3A17 GLY 51 H -0.01 0.29 -0.06 -0.55 8.43 8.11 2ec3A17 GLY 51 HA2 -0.03 0.07 0.34 -0.51 4.01 3.88 2ec3A17 GLY 51 HA3 -0.03 0.10 0.47 -0.51 4.01 4.04 2ec3A17 LYS 52 H -0.03 0.48 0.18 -0.55 8.42 8.50 2ec3A17 LYS 52 HA -0.08 0.43 0.94 -0.75 4.32 4.86 2ec3A17 LYS 52 HB2 -0.06 0.06 0.07 -0.04 1.87 1.91 2ec3A17 LYS 52 HB3 -0.05 0.02 0.07 -0.04 1.79 1.79 2ec3A17 LYS 52 HG2 -0.04 -0.00 0.25 -0.04 1.46 1.63 2ec3A17 LYS 52 HG3 -0.02 -0.02 -0.04 -0.04 1.46 1.34 2ec3A17 LYS 52 HD2 -0.02 0.05 0.03 -0.04 1.69 1.70 2ec3A17 LYS 52 HD3 -0.03 0.02 0.06 -0.04 1.68 1.68 2ec3A17 LYS 52 HE2 -0.07 -0.06 0.04 -0.04 2.99 2.86 2ec3A17 LYS 52 HE3 -0.04 0.08 0.05 -0.04 2.99 3.03 2ec3A17 GLY 53 H -0.02 0.03 0.13 -0.55 8.43 8.03 2ec3A17 GLY 53 HA2 0.06 -0.04 0.15 -0.51 4.01 3.68 2ec3A17 GLY 53 HA3 0.09 0.22 0.51 -0.51 4.01 4.32 2ec3A17 GLU 54 H -0.02 0.01 0.27 -0.55 8.60 8.31 2ec3A17 GLU 54 HA -0.30 0.10 0.51 -0.75 4.29 3.84 2ec3A17 GLU 54 HB2 -0.09 0.05 0.26 -0.04 2.09 2.27 2ec3A17 GLU 54 HB3 -0.05 -0.05 0.23 -0.04 1.99 2.07 2ec3A17 GLU 54 HG2 -0.14 0.15 -0.10 -0.04 2.34 2.21 2ec3A17 GLU 54 HG3 -0.21 0.03 0.11 -0.04 2.34 2.22 2ec3A17 PHE 55 H -0.95 0.14 0.26 -0.55 8.34 7.24 2ec3A17 PHE 55 HA 0.08 0.10 0.86 -0.75 4.62 4.91 2ec3A17 PHE 55 HB2 -0.02 -0.06 -0.26 -0.04 3.15 2.77 2ec3A17 PHE 55 HB3 0.36 -0.02 -0.19 -0.04 3.06 3.16 2ec3A17 PHE 55 HD2 0.16 0.02 -0.18 -0.04 7.28 7.24 2ec3A17 PHE 55 HE2 0.15 0.05 -0.11 -0.04 7.38 7.44 2ec3A17 PHE 55 HZ 0.16 0.06 -0.01 -0.04 7.32 7.49 2ec3A17 LYS 56 H 0.10 0.51 0.19 -0.55 8.42 8.67 2ec3A17 LYS 56 HA 0.05 0.17 0.99 -0.75 4.32 4.77 2ec3A17 LYS 56 HB2 0.01 0.02 0.01 -0.04 1.87 1.87 2ec3A17 LYS 56 HB3 -0.02 -0.00 0.19 -0.04 1.79 1.91 2ec3A17 LYS 56 HG2 -0.01 0.03 -0.12 -0.04 1.46 1.32 2ec3A17 LYS 56 HG3 -0.00 0.01 0.04 -0.04 1.46 1.47 2ec3A17 LYS 56 HD2 -0.00 -0.01 -0.04 -0.04 1.69 1.60 2ec3A17 LYS 56 HD3 -0.01 0.00 -0.02 -0.04 1.68 1.61 2ec3A17 LYS 56 HE2 -0.01 0.01 -0.04 -0.04 2.99 2.91 2ec3A17 LYS 56 HE3 -0.01 -0.01 -0.02 -0.04 2.99 2.92 2ec3A17 CYS 57 H 0.07 0.19 0.08 -0.55 8.50 8.30 2ec3A17 CYS 57 HA -0.14 0.38 0.73 -0.75 4.58 4.80 2ec3A17 CYS 57 HB2 0.04 0.01 -0.01 -0.04 2.97 2.97 2ec3A17 CYS 57 HB3 -0.06 -0.00 -0.23 -0.04 2.97 2.64 2ec3A17 ASP 58 H -0.08 0.44 0.22 -0.55 8.40 8.44 2ec3A17 ASP 58 HA -0.01 0.16 0.77 -0.75 4.63 4.80 2ec3A17 ASP 58 HB2 -0.01 0.07 0.06 -0.04 2.71 2.78 2ec3A17 ASP 58 HB3 -0.03 0.01 -0.18 -0.04 2.70 2.47 2ec3A17 PRO 59 HA 0.04 0.11 0.57 -0.51 4.44 4.64 2ec3A17 PRO 59 HB2 0.03 0.14 0.05 -0.04 2.28 2.47 2ec3A17 PRO 59 HB3 0.01 -0.03 0.12 -0.04 2.02 2.08 2ec3A17 PRO 59 HG2 0.02 0.07 0.14 -0.04 2.03 2.22 2ec3A17 PRO 59 HG3 0.02 0.01 0.11 -0.04 2.03 2.13 2ec3A17 PRO 59 HD2 0.00 0.11 0.24 -0.04 3.68 3.99 2ec3A17 PRO 59 HD3 0.01 0.12 0.18 -0.04 3.65 3.91 2ec3A17 HIS 60 H 0.17 0.21 0.24 -0.55 8.41 8.48 2ec3A17 HIS 60 HA -0.03 0.09 0.35 -0.75 4.63 4.28 2ec3A17 HIS 60 HB2 -0.03 0.02 0.12 -0.04 3.26 3.33 2ec3A17 HIS 60 HB3 -0.02 -0.10 0.10 -0.04 3.20 3.13 2ec3A17 HIS 60 HD2 -0.06 0.03 0.00 -0.04 6.97 6.89 2ec3A17 HIS 60 HE1 -0.03 0.01 -0.06 -0.04 7.75 7.63 2ec3A17 GLU 61 H 0.00 0.14 0.07 -0.55 8.60 8.26 2ec3A17 GLU 61 HA 0.03 0.29 0.87 -0.75 4.29 4.74 2ec3A17 GLU 61 HB2 -0.02 -0.01 0.07 -0.04 2.09 2.09 2ec3A17 GLU 61 HB3 0.00 -0.02 0.15 -0.04 1.99 2.09 2ec3A17 GLU 61 HG2 0.02 0.07 -0.01 -0.04 2.34 2.38 2ec3A17 GLU 61 HG3 -0.01 0.07 -0.13 -0.04 2.34 2.23 2ec3A17 ALA 62 H 0.07 0.14 -0.25 -0.55 8.40 7.80 2ec3A17 ALA 62 HA 0.03 0.03 0.31 -0.75 4.34 3.96 2ec3A17 ALA 62 HB3 0.03 0.01 0.04 -0.04 1.41 1.44 2ec3A17 THR 63 H 0.03 0.05 -0.86 -0.55 8.28 6.96 2ec3A17 THR 63 HA 0.02 0.06 0.40 -0.75 4.39 4.12 2ec3A17 THR 63 HB 0.02 0.19 -0.13 -0.04 4.32 4.35 2ec3A17 THR 63 HG23 0.02 -0.01 -0.24 -0.04 1.22 0.94 2ec3A17 CYS 64 H 0.04 0.13 0.10 -0.55 8.50 8.22 2ec3A17 CYS 64 HA 0.05 0.06 0.49 -0.75 4.58 4.42 2ec3A17 CYS 64 HB2 0.03 -0.00 0.15 -0.04 2.97 3.11 2ec3A17 CYS 64 HB3 0.02 -0.00 -0.01 -0.04 2.97 2.94 2ec3A17 TYR 65 H 0.11 0.19 0.12 -0.55 8.29 8.16 2ec3A17 TYR 65 HA 0.00 0.08 0.69 -0.75 4.56 4.58 2ec3A17 TYR 65 HB2 0.00 0.06 -0.27 -0.04 3.06 2.82 2ec3A17 TYR 65 HB3 0.00 -0.01 0.04 -0.04 2.98 2.97 2ec3A17 TYR 65 HD2 0.00 -0.03 -0.10 -0.04 7.15 6.98 2ec3A17 TYR 65 HE2 -0.00 -0.06 -0.04 -0.04 6.85 6.71 2ec3A17 ASP 66 H -0.29 0.13 0.07 -0.55 8.40 7.76 2ec3A17 ASP 66 HA -0.11 -0.02 0.47 -0.75 4.63 4.21 2ec3A17 ASP 66 HB2 -0.25 -0.02 0.15 -0.04 2.71 2.55 2ec3A17 ASP 66 HB3 -0.14 0.12 0.04 -0.04 2.70 2.68 2ec3A17 ASP 67 H -0.06 0.04 0.22 -0.55 8.40 8.06 2ec3A17 ASP 67 HA 0.02 0.14 0.50 -0.75 4.63 4.53 2ec3A17 ASP 67 HB2 0.03 0.07 0.15 -0.04 2.71 2.92 2ec3A17 ASP 67 HB3 -0.00 -0.01 0.05 -0.04 2.70 2.70 2ec3A17 GLY 68 H 0.02 0.14 0.07 -0.55 8.43 8.12 2ec3A17 GLY 68 HA2 -0.02 0.26 0.72 -0.51 4.01 4.46 2ec3A17 GLY 68 HA3 0.00 0.06 0.15 -0.51 4.01 3.72