============================================================================= 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 -25.425 12.544 -3.250 -99.200 -91.000 PHE 12 1.000 -22.843 16.747 2.779 -99.200 -91.000 TRP 19 1.040 -12.771 7.606 7.329 -99.200 -91.000 TRP6 19 1.020 -13.544 5.731 8.535 -99.200 -91.000 HIS 21 0.900 -15.715 3.141 -2.084 -99.200 -91.000 TYR 27 0.840 -11.105 -1.018 1.932 -99.200 -91.000 TRP 33 1.040 -8.868 -3.812 0.178 -99.200 -91.000 TRP6 33 1.020 -7.917 -1.729 0.746 -99.200 -91.000 PHE 55 1.000 -7.203 2.289 -3.802 -99.200 -91.000 HIS 60 0.900 -1.600 -12.576 -2.113 -99.200 -91.000 TYR 65 0.840 15.544 -16.924 -5.091 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ec3A11 GLY 1 HA2 0.00 -0.07 0.19 -0.51 4.01 3.63 2ec3A11 GLY 1 HA3 0.00 -0.03 0.19 -0.51 4.01 3.66 2ec3A11 SER 2 H 0.00 0.19 0.09 -0.55 8.46 8.20 2ec3A11 SER 2 HA 0.00 0.10 0.74 -0.75 4.49 4.58 2ec3A11 SER 2 HB2 0.00 -0.03 0.05 -0.04 3.95 3.93 2ec3A11 SER 2 HB3 0.00 -0.03 0.02 -0.04 3.93 3.88 2ec3A11 SER 3 H 0.00 0.28 0.19 -0.55 8.46 8.38 2ec3A11 SER 3 HA 0.00 0.12 0.64 -0.75 4.49 4.50 2ec3A11 SER 3 HB2 0.00 0.08 -0.12 -0.04 3.95 3.87 2ec3A11 SER 3 HB3 0.00 -0.02 -0.06 -0.04 3.93 3.81 2ec3A11 GLY 4 H 0.00 0.23 0.06 -0.55 8.43 8.18 2ec3A11 GLY 4 HA2 0.00 0.08 0.44 -0.51 4.01 4.02 2ec3A11 GLY 4 HA3 0.00 -0.03 0.44 -0.51 4.01 3.91 2ec3A11 SER 5 H 0.00 0.08 0.13 -0.55 8.46 8.13 2ec3A11 SER 5 HA 0.00 0.10 0.52 -0.75 4.49 4.36 2ec3A11 SER 5 HB2 0.00 0.03 0.14 -0.04 3.95 4.08 2ec3A11 SER 5 HB3 0.00 -0.01 0.13 -0.04 3.93 4.01 2ec3A11 SER 6 H 0.00 0.21 0.24 -0.55 8.46 8.37 2ec3A11 SER 6 HA 0.01 0.17 0.72 -0.75 4.49 4.62 2ec3A11 SER 6 HB2 0.01 0.10 -0.17 -0.04 3.95 3.84 2ec3A11 SER 6 HB3 0.01 -0.03 -0.00 -0.04 3.93 3.87 2ec3A11 GLY 7 H 0.01 0.23 0.19 -0.55 8.43 8.32 2ec3A11 GLY 7 HA2 0.01 -0.01 0.32 -0.51 4.01 3.82 2ec3A11 GLY 7 HA3 0.01 0.17 0.67 -0.51 4.01 4.35 2ec3A11 GLY 8 H 0.01 0.08 0.08 -0.55 8.43 8.05 2ec3A11 GLY 8 HA2 0.02 0.22 0.80 -0.51 4.01 4.54 2ec3A11 GLY 8 HA3 0.02 -0.00 0.35 -0.51 4.01 3.87 2ec3A11 SER 9 H 0.03 0.22 0.09 -0.55 8.46 8.25 2ec3A11 SER 9 HA 0.01 0.15 0.79 -0.75 4.49 4.68 2ec3A11 SER 9 HB2 -0.01 -0.03 -0.11 -0.04 3.95 3.75 2ec3A11 SER 9 HB3 -0.03 0.03 -0.11 -0.04 3.93 3.78 2ec3A11 GLY 10 H 0.03 0.17 0.06 -0.55 8.43 8.14 2ec3A11 GLY 10 HA2 0.05 0.06 0.36 -0.51 4.01 3.96 2ec3A11 GLY 10 HA3 0.05 0.03 0.32 -0.51 4.01 3.91 2ec3A11 HIS 11 H 0.10 0.08 -0.14 -0.55 8.41 7.91 2ec3A11 HIS 11 HA 0.05 0.16 0.91 -0.75 4.63 5.00 2ec3A11 HIS 11 HB2 0.02 0.01 0.00 -0.04 3.26 3.25 2ec3A11 HIS 11 HB3 0.00 -0.06 0.10 -0.04 3.20 3.20 2ec3A11 HIS 11 HD2 0.06 -0.06 -0.05 -0.04 6.97 6.87 2ec3A11 HIS 11 HE1 -0.03 -0.05 -0.03 -0.04 7.75 7.60 2ec3A11 PHE 12 H 0.19 0.17 0.05 -0.55 8.34 8.20 2ec3A11 PHE 12 HA -0.13 -0.00 0.29 -0.75 4.62 4.03 2ec3A11 PHE 12 HB2 -0.03 0.03 0.09 -0.04 3.15 3.20 2ec3A11 PHE 12 HB3 -0.02 -0.01 0.08 -0.04 3.06 3.07 2ec3A11 PHE 12 HD2 -0.04 -0.00 -0.12 -0.04 7.28 7.08 2ec3A11 PHE 12 HE2 -0.04 -0.01 -0.09 -0.04 7.38 7.21 2ec3A11 PHE 12 HZ -0.04 -0.02 -0.09 -0.04 7.32 7.13 2ec3A11 ARG 13 H -0.88 0.18 0.14 -0.55 8.46 7.35 2ec3A11 ARG 13 HA -0.53 0.07 0.65 -0.75 4.34 3.78 2ec3A11 ARG 13 HB2 -0.55 0.13 -0.15 -0.04 1.90 1.29 2ec3A11 ARG 13 HB3 -0.36 -0.02 -0.02 -0.04 1.80 1.35 2ec3A11 ARG 13 HG2 -0.17 -0.01 -0.06 -0.04 1.67 1.39 2ec3A11 ARG 13 HG3 -0.24 0.16 -0.23 -0.04 1.67 1.31 2ec3A11 ARG 13 HD2 -0.18 -0.21 0.11 -0.04 3.22 2.90 2ec3A11 ARG 13 HD3 -0.13 0.06 0.05 -0.04 3.22 3.16 2ec3A11 CYS 14 H -0.32 0.12 0.07 -0.55 8.50 7.82 2ec3A11 CYS 14 HA -0.27 -0.04 0.33 -0.75 4.58 3.85 2ec3A11 CYS 14 HB2 -0.17 0.00 0.10 -0.04 2.97 2.86 2ec3A11 CYS 14 HB3 -0.21 0.01 0.03 -0.04 2.97 2.76 2ec3A11 ASP 15 H -0.16 0.04 0.17 -0.55 8.40 7.90 2ec3A11 ASP 15 HA -0.12 0.12 0.53 -0.75 4.63 4.41 2ec3A11 ASP 15 HB2 -0.05 0.02 0.15 -0.04 2.71 2.79 2ec3A11 ASP 15 HB3 -0.02 -0.05 0.17 -0.04 2.70 2.76 2ec3A11 SER 16 H -0.05 0.25 0.13 -0.55 8.46 8.24 2ec3A11 SER 16 HA 0.02 0.08 0.69 -0.75 4.49 4.53 2ec3A11 SER 16 HB2 0.05 0.05 0.17 -0.04 3.95 4.18 2ec3A11 SER 16 HB3 0.15 0.08 -0.00 -0.04 3.93 4.12 2ec3A11 SER 17 H 0.15 0.27 -0.09 -0.55 8.46 8.25 2ec3A11 SER 17 HA 0.09 0.15 0.57 -0.75 4.49 4.54 2ec3A11 SER 17 HB2 0.13 -0.04 0.10 -0.04 3.95 4.09 2ec3A11 SER 17 HB3 0.08 0.04 -0.02 -0.04 3.93 3.99 2ec3A11 ARG 18 H 0.34 0.09 -0.00 -0.55 8.46 8.34 2ec3A11 ARG 18 HA 0.04 0.21 0.74 -0.75 4.34 4.57 2ec3A11 ARG 18 HB2 0.10 -0.03 0.12 -0.04 1.90 2.05 2ec3A11 ARG 18 HB3 -0.21 -0.00 0.24 -0.04 1.80 1.79 2ec3A11 ARG 18 HG2 -0.02 0.06 0.03 -0.04 1.67 1.69 2ec3A11 ARG 18 HG3 0.04 -0.02 -0.13 -0.04 1.67 1.52 2ec3A11 ARG 18 HD2 0.02 0.02 0.00 -0.04 3.22 3.22 2ec3A11 ARG 18 HD3 0.03 -0.02 0.03 -0.04 3.22 3.22 2ec3A11 TRP 19 H 0.28 0.32 -0.78 -0.55 7.97 7.25 2ec3A11 TRP 19 HA 0.04 0.20 0.74 -0.75 4.62 4.84 2ec3A11 TRP 19 HB2 -0.00 -0.06 -0.10 -0.04 3.23 3.02 2ec3A11 TRP 19 HB3 -0.03 0.06 -0.02 -0.04 3.23 3.20 2ec3A11 TRP 19 HD1 0.00 -0.33 -0.36 -0.04 7.22 6.50 2ec3A11 TRP 19 HE1 -0.00 -0.03 -0.06 -0.04 10.20 10.07 2ec3A11 TRP 19 HE3 -0.08 -0.03 -0.14 -0.04 7.59 7.29 2ec3A11 TRP 19 HZ2 -0.01 -0.02 -0.02 -0.04 7.44 7.35 2ec3A11 TRP 19 HZ3 -0.06 0.02 -0.11 -0.04 7.13 6.94 2ec3A11 TRP 19 HH2 -0.02 -0.01 -0.03 -0.04 7.19 7.08 2ec3A11 CYS 20 H 0.21 0.28 0.14 -0.55 8.50 8.58 2ec3A11 CYS 20 HA 0.28 0.30 0.83 -0.75 4.58 5.24 2ec3A11 CYS 20 HB2 0.33 -0.10 -0.03 -0.04 2.97 3.13 2ec3A11 CYS 20 HB3 0.43 0.01 0.05 -0.04 2.97 3.42 2ec3A11 HIS 21 H 0.34 0.29 0.08 -0.55 8.41 8.57 2ec3A11 HIS 21 HA -0.12 0.00 0.49 -0.75 4.63 4.25 2ec3A11 HIS 21 HB2 -0.00 0.18 -0.28 -0.04 3.26 3.11 2ec3A11 HIS 21 HB3 0.06 0.05 -0.05 -0.04 3.20 3.22 2ec3A11 HIS 21 HD2 -0.07 0.03 -0.14 -0.04 6.97 6.74 2ec3A11 HIS 21 HE1 -0.04 0.27 -0.67 -0.04 7.75 7.27 2ec3A11 ASP 22 H -0.03 -0.04 0.09 -0.55 8.40 7.87 2ec3A11 ASP 22 HA 0.13 0.30 0.96 -0.75 4.63 5.27 2ec3A11 ASP 22 HB2 -0.50 0.03 -0.09 -0.04 2.71 2.11 2ec3A11 ASP 22 HB3 -0.07 -0.14 0.09 -0.04 2.70 2.54 2ec3A11 ASN 23 H -0.05 -0.10 0.17 -0.55 8.53 8.01 2ec3A11 ASN 23 HA 0.09 0.29 0.93 -0.75 4.76 5.32 2ec3A11 ASN 23 HB2 -0.02 -0.10 0.12 -0.04 2.88 2.84 2ec3A11 ASN 23 HB3 0.02 0.07 0.02 -0.04 2.79 2.86 2ec3A11 ASN 23 HD21 0.07 0.03 0.02 -0.04 7.03 7.11 2ec3A11 ASN 23 HD22 0.13 -0.03 0.00 -0.04 7.74 7.80 2ec3A11 GLY 24 H -0.26 -0.14 0.17 -0.55 8.43 7.66 2ec3A11 GLY 24 HA2 -0.41 0.11 0.25 -0.51 4.01 3.45 2ec3A11 GLY 24 HA3 -0.12 0.14 0.45 -0.51 4.01 3.97 2ec3A11 VAL 25 H -0.69 -0.06 0.19 -0.55 8.24 7.12 2ec3A11 VAL 25 HA -0.41 0.24 0.91 -0.75 4.13 4.11 2ec3A11 VAL 25 HB -0.80 -0.10 0.02 -0.04 2.12 1.20 2ec3A11 VAL 25 HG13 -0.40 0.01 -0.17 -0.04 0.97 0.37 2ec3A11 VAL 25 HG23 -0.17 0.02 -0.16 -0.04 0.95 0.59 2ec3A11 ASN 26 H -0.35 0.18 0.08 -0.55 8.53 7.89 2ec3A11 ASN 26 HA -0.28 0.23 0.62 -0.75 4.76 4.58 2ec3A11 ASN 26 HB2 0.41 0.04 -0.02 -0.04 2.88 3.27 2ec3A11 ASN 26 HB3 -0.10 0.04 0.03 -0.04 2.79 2.72 2ec3A11 ASN 26 HD21 -0.17 0.03 0.01 -0.04 7.03 6.85 2ec3A11 ASN 26 HD22 -0.07 0.01 0.04 -0.04 7.74 7.67 2ec3A11 TYR 27 H -0.41 0.28 0.15 -0.55 8.29 7.76 2ec3A11 TYR 27 HA -0.07 0.13 0.70 -0.75 4.56 4.57 2ec3A11 TYR 27 HB2 -0.12 -0.05 -0.10 -0.04 3.06 2.75 2ec3A11 TYR 27 HB3 0.03 0.03 -0.12 -0.04 2.98 2.88 2ec3A11 TYR 27 HD2 -0.48 0.00 -0.23 -0.04 7.15 6.41 2ec3A11 TYR 27 HE2 -0.82 -0.13 -0.08 -0.04 6.85 5.78 2ec3A11 LYS 28 H 0.05 0.12 0.14 -0.55 8.42 8.18 2ec3A11 LYS 28 HA -0.42 0.20 0.76 -0.75 4.32 4.10 2ec3A11 LYS 28 HB2 -0.08 -0.04 0.12 -0.04 1.87 1.83 2ec3A11 LYS 28 HB3 -0.18 0.11 0.00 -0.04 1.79 1.67 2ec3A11 LYS 28 HG2 -0.38 -0.00 -0.11 -0.04 1.46 0.93 2ec3A11 LYS 28 HG3 -0.17 0.01 0.02 -0.04 1.46 1.27 2ec3A11 LYS 28 HD2 -0.78 0.01 0.12 -0.04 1.69 1.00 2ec3A11 LYS 28 HD3 -1.17 -0.00 -0.00 -0.04 1.68 0.47 2ec3A11 LYS 28 HE2 -0.16 -0.02 0.02 -0.04 2.99 2.79 2ec3A11 LYS 28 HE3 -0.22 0.03 0.04 -0.04 2.99 2.80 2ec3A11 ILE 29 H -0.25 0.19 0.14 -0.55 8.25 7.78 2ec3A11 ILE 29 HA -0.00 0.07 0.28 -0.75 4.18 3.78 2ec3A11 ILE 29 HB -0.09 -0.05 0.17 -0.04 1.89 1.87 2ec3A11 ILE 29 HG12 -0.20 0.03 0.11 -0.04 1.49 1.40 2ec3A11 ILE 29 HG13 -0.08 0.01 0.06 -0.04 1.21 1.15 2ec3A11 ILE 29 HG23 -0.02 0.05 -0.03 -0.04 0.93 0.89 2ec3A11 ILE 29 HD13 -0.01 0.02 -0.18 -0.04 0.88 0.66 2ec3A11 GLY 30 H 0.04 0.48 0.32 -0.55 8.43 8.72 2ec3A11 GLY 30 HA2 0.01 -0.01 0.44 -0.51 4.01 3.94 2ec3A11 GLY 30 HA3 -0.00 0.13 0.86 -0.51 4.01 4.49 2ec3A11 GLU 31 H 0.04 0.48 -0.31 -0.55 8.60 8.26 2ec3A11 GLU 31 HA 0.06 0.03 0.35 -0.75 4.29 3.98 2ec3A11 GLU 31 HB2 0.15 0.11 0.16 -0.04 2.09 2.48 2ec3A11 GLU 31 HB3 0.19 -0.02 0.15 -0.04 1.99 2.27 2ec3A11 GLU 31 HG2 0.02 0.07 0.03 -0.04 2.34 2.42 2ec3A11 GLU 31 HG3 0.06 -0.09 0.12 -0.04 2.34 2.38 2ec3A11 LYS 32 H 0.13 0.19 0.25 -0.55 8.42 8.43 2ec3A11 LYS 32 HA -0.07 0.18 0.87 -0.75 4.32 4.55 2ec3A11 LYS 32 HB2 -0.03 -0.07 0.03 -0.04 1.87 1.76 2ec3A11 LYS 32 HB3 -0.16 0.05 0.11 -0.04 1.79 1.75 2ec3A11 LYS 32 HG2 -0.13 -0.02 0.03 -0.04 1.46 1.29 2ec3A11 LYS 32 HG3 -0.03 0.22 -0.61 -0.04 1.46 1.00 2ec3A11 LYS 32 HD2 -0.04 -0.07 -0.05 -0.04 1.69 1.49 2ec3A11 LYS 32 HD3 -0.08 -0.03 -0.04 -0.04 1.68 1.49 2ec3A11 LYS 32 HE2 -0.02 0.15 -0.01 -0.04 2.99 3.06 2ec3A11 LYS 32 HE3 -0.03 -0.07 -0.02 -0.04 2.99 2.83 2ec3A11 TRP 33 H -0.52 0.64 0.35 -0.55 7.97 7.90 2ec3A11 TRP 33 HA -0.07 0.14 0.63 -0.75 4.62 4.57 2ec3A11 TRP 33 HB2 -0.05 -0.02 0.14 -0.04 3.23 3.26 2ec3A11 TRP 33 HB3 -0.13 0.05 -0.25 -0.04 3.23 2.87 2ec3A11 TRP 33 HD1 -0.13 0.14 -0.39 -0.04 7.22 6.80 2ec3A11 TRP 33 HE1 -0.29 -0.01 -0.19 -0.04 10.20 9.67 2ec3A11 TRP 33 HE3 -0.46 -0.04 -0.42 -0.04 7.59 6.64 2ec3A11 TRP 33 HZ2 -0.80 0.02 -0.20 -0.04 7.44 6.42 2ec3A11 TRP 33 HZ3 -0.26 -0.00 -0.38 -0.04 7.13 6.45 2ec3A11 TRP 33 HH2 -0.26 0.04 -0.33 -0.04 7.19 6.60 2ec3A11 ASP 34 H 0.25 0.20 0.20 -0.55 8.40 8.50 2ec3A11 ASP 34 HA -0.13 0.34 1.22 -0.75 4.63 5.30 2ec3A11 ASP 34 HB2 0.02 0.04 -0.04 -0.04 2.71 2.68 2ec3A11 ASP 34 HB3 -0.07 0.00 -0.10 -0.04 2.70 2.50 2ec3A11 ARG 35 H 0.02 0.75 0.38 -0.55 8.46 9.05 2ec3A11 ARG 35 HA 0.13 0.14 0.80 -0.75 4.34 4.66 2ec3A11 ARG 35 HB2 0.13 -0.04 0.14 -0.04 1.90 2.09 2ec3A11 ARG 35 HB3 0.27 -0.02 -0.04 -0.04 1.80 1.97 2ec3A11 ARG 35 HG2 0.31 -0.06 -0.13 -0.04 1.67 1.75 2ec3A11 ARG 35 HG3 0.02 -0.03 -0.09 -0.04 1.67 1.54 2ec3A11 ARG 35 HD2 0.03 -0.09 -0.14 -0.04 3.22 2.97 2ec3A11 ARG 35 HD3 0.05 0.20 -0.23 -0.04 3.22 3.20 2ec3A11 GLN 36 H 0.08 0.06 0.15 -0.55 8.47 8.21 2ec3A11 GLN 36 HA 0.05 0.14 0.41 -0.75 4.36 4.20 2ec3A11 GLN 36 HB2 0.05 -0.03 0.15 -0.04 2.15 2.28 2ec3A11 GLN 36 HB3 0.05 0.04 0.01 -0.04 2.02 2.08 2ec3A11 GLN 36 HG2 0.03 -0.03 0.06 -0.04 2.40 2.42 2ec3A11 GLN 36 HG3 0.03 0.03 0.03 -0.04 2.39 2.45 2ec3A11 GLN 36 HE21 0.03 0.01 -0.00 -0.04 6.97 6.97 2ec3A11 GLN 36 HE22 0.03 0.01 0.00 -0.04 7.69 7.69 2ec3A11 GLY 37 H 0.03 0.11 0.15 -0.55 8.43 8.17 2ec3A11 GLY 37 HA2 0.03 0.19 0.73 -0.51 4.01 4.45 2ec3A11 GLY 37 HA3 0.01 -0.05 0.19 -0.51 4.01 3.66 2ec3A11 GLU 38 H 0.00 0.21 0.08 -0.55 8.60 8.35 2ec3A11 GLU 38 HA 0.01 0.19 0.97 -0.75 4.29 4.70 2ec3A11 GLU 38 HB2 0.00 0.03 -0.01 -0.04 2.09 2.08 2ec3A11 GLU 38 HB3 -0.01 0.03 0.08 -0.04 1.99 2.05 2ec3A11 GLU 38 HG2 -0.00 0.03 -0.12 -0.04 2.34 2.20 2ec3A11 GLU 38 HG3 0.01 -0.02 0.08 -0.04 2.34 2.36 2ec3A11 ASN 39 H 0.01 0.20 0.16 -0.55 8.53 8.35 2ec3A11 ASN 39 HA 0.01 0.05 0.32 -0.75 4.76 4.39 2ec3A11 ASN 39 HB2 -0.00 0.22 0.04 -0.04 2.88 3.10 2ec3A11 ASN 39 HB3 0.00 0.03 0.18 -0.04 2.79 2.96 2ec3A11 ASN 39 HD21 -0.00 0.06 -0.15 -0.04 7.03 6.90 2ec3A11 ASN 39 HD22 -0.00 0.01 -0.07 -0.04 7.74 7.63 2ec3A11 GLY 40 H 0.01 0.04 -0.28 -0.55 8.43 7.66 2ec3A11 GLY 40 HA2 0.02 -0.01 0.21 -0.51 4.01 3.72 2ec3A11 GLY 40 HA3 0.01 0.12 0.44 -0.51 4.01 4.07 2ec3A11 GLN 41 H 0.01 -0.10 -0.41 -0.55 8.47 7.43 2ec3A11 GLN 41 HA 0.01 0.25 0.80 -0.75 4.36 4.66 2ec3A11 GLN 41 HB2 -0.01 -0.09 0.08 -0.04 2.15 2.09 2ec3A11 GLN 41 HB3 -0.02 0.03 -0.01 -0.04 2.02 1.98 2ec3A11 GLN 41 HG2 -0.01 0.11 -0.21 -0.04 2.40 2.25 2ec3A11 GLN 41 HG3 -0.02 -0.03 0.01 -0.04 2.39 2.31 2ec3A11 GLN 41 HE21 -0.02 0.02 -0.01 -0.04 6.97 6.92 2ec3A11 GLN 41 HE22 -0.02 -0.02 0.02 -0.04 7.69 7.63 2ec3A11 MET 42 H 0.02 0.19 0.12 -0.55 8.47 8.26 2ec3A11 MET 42 HA 0.06 0.29 0.85 -0.75 4.52 4.96 2ec3A11 MET 42 HB2 0.10 -0.02 0.12 -0.04 2.15 2.30 2ec3A11 MET 42 HB3 0.10 0.03 -0.07 -0.04 2.03 2.04 2ec3A11 MET 42 HG2 0.05 0.03 -0.22 -0.04 2.63 2.45 2ec3A11 MET 42 HG3 0.05 0.00 -0.12 -0.04 2.56 2.45 2ec3A11 MET 42 HE3 0.05 -0.01 -0.19 -0.04 2.10 1.91 2ec3A11 MET 43 H 0.05 0.85 0.23 -0.55 8.47 9.06 2ec3A11 MET 43 HA 0.15 0.13 0.97 -0.75 4.52 5.02 2ec3A11 MET 43 HB2 0.00 0.09 -0.08 -0.04 2.15 2.13 2ec3A11 MET 43 HB3 0.00 0.00 -0.12 -0.04 2.03 1.87 2ec3A11 MET 43 HG2 -0.01 0.01 -0.22 -0.04 2.63 2.37 2ec3A11 MET 43 HG3 0.02 -0.04 -0.40 -0.04 2.56 2.09 2ec3A11 MET 43 HE3 -0.00 -0.00 -0.24 -0.04 2.10 1.81 2ec3A11 SER 44 H 0.09 0.26 0.25 -0.55 8.46 8.51 2ec3A11 SER 44 HA -0.27 0.28 1.22 -0.75 4.49 4.96 2ec3A11 SER 44 HB2 -0.24 0.06 0.05 -0.04 3.95 3.78 2ec3A11 SER 44 HB3 -0.28 -0.03 0.04 -0.04 3.93 3.62 2ec3A11 CYS 45 H -0.87 0.51 0.33 -0.55 8.50 7.92 2ec3A11 CYS 45 HA -0.43 0.24 1.08 -0.75 4.58 4.72 2ec3A11 CYS 45 HB2 -0.63 -0.03 -0.13 -0.04 2.97 2.14 2ec3A11 CYS 45 HB3 -2.23 -0.05 -0.16 -0.04 2.97 0.49 2ec3A11 THR 46 H -0.37 0.52 0.28 -0.55 8.28 8.16 2ec3A11 THR 46 HA -0.35 0.25 1.03 -0.75 4.39 4.57 2ec3A11 THR 46 HB -0.11 -0.06 0.08 -0.04 4.32 4.19 2ec3A11 THR 46 HG23 -0.03 0.03 -0.06 -0.04 1.22 1.12 2ec3A11 CYS 47 H 0.12 0.59 0.02 -0.55 8.50 8.69 2ec3A11 CYS 47 HA 0.34 0.09 0.62 -0.75 4.58 4.87 2ec3A11 CYS 47 HB2 0.43 -0.01 -0.18 -0.04 2.97 3.17 2ec3A11 CYS 47 HB3 0.16 -0.11 0.01 -0.04 2.97 2.98 2ec3A11 LEU 48 H 0.15 0.25 0.26 -0.55 8.37 8.49 2ec3A11 LEU 48 HA 0.03 0.12 0.42 -0.75 4.35 4.17 2ec3A11 LEU 48 HB2 0.05 -0.13 0.01 -0.04 1.64 1.53 2ec3A11 LEU 48 HB3 0.02 0.05 -0.08 -0.04 1.64 1.59 2ec3A11 LEU 48 HG 0.05 -0.04 0.07 -0.04 1.64 1.68 2ec3A11 LEU 48 HD13 -0.00 -0.01 -0.16 -0.04 0.93 0.71 2ec3A11 LEU 48 HD23 -0.00 0.02 -0.07 -0.04 0.89 0.80 2ec3A11 GLY 49 H 0.09 0.30 0.03 -0.55 8.43 8.31 2ec3A11 GLY 49 HA2 0.07 -0.05 0.19 -0.51 4.01 3.70 2ec3A11 GLY 49 HA3 0.03 0.24 0.65 -0.51 4.01 4.42 2ec3A11 ASN 50 H 0.04 -0.14 0.12 -0.55 8.53 8.00 2ec3A11 ASN 50 HA 0.01 0.33 0.93 -0.75 4.76 5.27 2ec3A11 ASN 50 HB2 0.00 0.07 -0.01 -0.04 2.88 2.90 2ec3A11 ASN 50 HB3 0.01 0.08 -0.15 -0.04 2.79 2.69 2ec3A11 ASN 50 HD21 0.01 0.06 -0.14 -0.04 7.03 6.91 2ec3A11 ASN 50 HD22 -0.01 0.01 -0.09 -0.04 7.74 7.61 2ec3A11 GLY 51 H 0.01 -0.10 0.18 -0.55 8.43 7.97 2ec3A11 GLY 51 HA2 0.01 0.30 0.97 -0.51 4.01 4.78 2ec3A11 GLY 51 HA3 -0.01 0.08 0.36 -0.51 4.01 3.93 2ec3A11 LYS 52 H 0.03 0.29 0.02 -0.55 8.42 8.21 2ec3A11 LYS 52 HA 0.05 0.12 0.33 -0.75 4.32 4.07 2ec3A11 LYS 52 HB2 0.04 0.07 0.19 -0.04 1.87 2.14 2ec3A11 LYS 52 HB3 0.03 -0.03 0.05 -0.04 1.79 1.79 2ec3A11 LYS 52 HG2 0.02 -0.07 -0.83 -0.04 1.46 0.53 2ec3A11 LYS 52 HG3 0.04 0.06 -0.03 -0.04 1.46 1.50 2ec3A11 LYS 52 HD2 0.01 -0.00 -0.07 -0.04 1.69 1.59 2ec3A11 LYS 52 HD3 0.02 0.01 -0.03 -0.04 1.68 1.64 2ec3A11 LYS 52 HE2 0.01 -0.00 -0.07 -0.04 2.99 2.89 2ec3A11 LYS 52 HE3 0.00 -0.03 -0.11 -0.04 2.99 2.81 2ec3A11 GLY 53 H 0.07 -0.19 -0.70 -0.55 8.43 7.07 2ec3A11 GLY 53 HA2 0.15 -0.07 0.05 -0.51 4.01 3.63 2ec3A11 GLY 53 HA3 0.19 0.34 0.79 -0.51 4.01 4.81 2ec3A11 GLU 54 H 0.06 -0.29 -0.03 -0.55 8.60 7.79 2ec3A11 GLU 54 HA -0.16 0.20 0.45 -0.75 4.29 4.03 2ec3A11 GLU 54 HB2 -0.04 0.11 0.28 -0.04 2.09 2.40 2ec3A11 GLU 54 HB3 -0.01 -0.31 0.18 -0.04 1.99 1.82 2ec3A11 GLU 54 HG2 -0.08 -0.01 -0.12 -0.04 2.34 2.09 2ec3A11 GLU 54 HG3 -0.23 0.07 0.14 -0.04 2.34 2.29 2ec3A11 PHE 55 H -0.58 0.27 0.25 -0.55 8.34 7.73 2ec3A11 PHE 55 HA 0.08 -0.02 0.97 -0.75 4.62 4.89 2ec3A11 PHE 55 HB2 0.14 0.03 -0.08 -0.04 3.15 3.21 2ec3A11 PHE 55 HB3 0.35 0.01 -0.12 -0.04 3.06 3.26 2ec3A11 PHE 55 HD2 0.17 0.11 -0.15 -0.04 7.28 7.36 2ec3A11 PHE 55 HE2 0.15 0.10 -0.00 -0.04 7.38 7.59 2ec3A11 PHE 55 HZ 0.15 0.05 0.04 -0.04 7.32 7.51 2ec3A11 LYS 56 H 0.08 0.40 0.28 -0.55 8.42 8.63 2ec3A11 LYS 56 HA 0.02 0.18 1.01 -0.75 4.32 4.78 2ec3A11 LYS 56 HB2 -0.01 -0.04 -0.00 -0.04 1.87 1.78 2ec3A11 LYS 56 HB3 -0.03 0.01 0.12 -0.04 1.79 1.85 2ec3A11 LYS 56 HG2 -0.03 0.00 -0.07 -0.04 1.46 1.33 2ec3A11 LYS 56 HG3 -0.02 0.08 -0.12 -0.04 1.46 1.37 2ec3A11 LYS 56 HD2 -0.02 0.04 0.01 -0.04 1.69 1.68 2ec3A11 LYS 56 HD3 -0.03 -0.00 0.03 -0.04 1.68 1.64 2ec3A11 LYS 56 HE2 -0.02 -0.02 -0.04 -0.04 2.99 2.87 2ec3A11 LYS 56 HE3 -0.02 0.02 -0.02 -0.04 2.99 2.92 2ec3A11 CYS 57 H 0.03 0.23 0.19 -0.55 8.50 8.39 2ec3A11 CYS 57 HA -0.13 0.26 1.10 -0.75 4.58 5.05 2ec3A11 CYS 57 HB2 0.01 0.01 -0.04 -0.04 2.97 2.91 2ec3A11 CYS 57 HB3 -0.09 0.03 -0.19 -0.04 2.97 2.67 2ec3A11 ASP 58 H -0.07 0.55 0.28 -0.55 8.40 8.60 2ec3A11 ASP 58 HA -0.02 0.17 0.79 -0.75 4.63 4.82 2ec3A11 ASP 58 HB2 -0.02 0.06 0.01 -0.04 2.71 2.71 2ec3A11 ASP 58 HB3 -0.03 0.01 -0.16 -0.04 2.70 2.48 2ec3A11 PRO 59 HA -0.06 0.01 0.52 -0.51 4.44 4.40 2ec3A11 PRO 59 HB2 -0.08 0.04 -0.01 -0.04 2.28 2.19 2ec3A11 PRO 59 HB3 -0.06 0.00 0.08 -0.04 2.02 2.00 2ec3A11 PRO 59 HG2 -0.04 0.03 0.14 -0.04 2.03 2.13 2ec3A11 PRO 59 HG3 -0.03 0.04 0.09 -0.04 2.03 2.08 2ec3A11 PRO 59 HD2 -0.02 0.11 0.22 -0.04 3.68 3.95 2ec3A11 PRO 59 HD3 -0.02 0.14 0.16 -0.04 3.65 3.89 2ec3A11 HIS 60 H -0.07 0.11 0.32 -0.55 8.41 8.22 2ec3A11 HIS 60 HA -0.03 0.08 0.59 -0.75 4.63 4.51 2ec3A11 HIS 60 HB2 -0.03 0.03 0.02 -0.04 3.26 3.24 2ec3A11 HIS 60 HB3 -0.05 0.04 0.14 -0.04 3.20 3.29 2ec3A11 HIS 60 HD2 -0.06 -0.14 0.29 -0.04 6.97 7.02 2ec3A11 HIS 60 HE1 -0.01 -0.03 0.03 -0.04 7.75 7.69 2ec3A11 GLU 61 H 0.02 0.25 0.27 -0.55 8.60 8.59 2ec3A11 GLU 61 HA -0.03 0.17 0.88 -0.75 4.29 4.56 2ec3A11 GLU 61 HB2 -0.05 0.09 -0.16 -0.04 2.09 1.93 2ec3A11 GLU 61 HB3 -0.02 0.04 0.01 -0.04 1.99 1.99 2ec3A11 GLU 61 HG2 0.00 -0.24 0.08 -0.04 2.34 2.14 2ec3A11 GLU 61 HG3 -0.02 0.03 0.18 -0.04 2.34 2.49 2ec3A11 ALA 62 H 0.01 -0.01 0.22 -0.55 8.40 8.07 2ec3A11 ALA 62 HA 0.03 0.28 0.93 -0.75 4.34 4.82 2ec3A11 ALA 62 HB3 0.02 0.02 0.01 -0.04 1.41 1.42 2ec3A11 THR 63 H 0.02 -0.15 0.18 -0.55 8.28 7.78 2ec3A11 THR 63 HA 0.04 0.10 0.41 -0.75 4.39 4.18 2ec3A11 THR 63 HB 0.05 0.05 0.02 -0.04 4.32 4.40 2ec3A11 THR 63 HG23 0.01 0.01 0.08 -0.04 1.22 1.28 2ec3A11 CYS 64 H 0.04 -0.09 -0.19 -0.55 8.50 7.71 2ec3A11 CYS 64 HA 0.07 0.01 0.33 -0.75 4.58 4.23 2ec3A11 CYS 64 HB2 -0.01 -0.06 0.02 -0.04 2.97 2.88 2ec3A11 CYS 64 HB3 -0.01 0.04 -0.13 -0.04 2.97 2.83 2ec3A11 TYR 65 H -0.25 0.13 0.15 -0.55 8.29 7.77 2ec3A11 TYR 65 HA -0.00 0.16 0.91 -0.75 4.56 4.87 2ec3A11 TYR 65 HB2 -0.00 0.05 0.02 -0.04 3.06 3.08 2ec3A11 TYR 65 HB3 -0.00 0.12 -0.03 -0.04 2.98 3.02 2ec3A11 TYR 65 HD2 -0.00 0.13 -0.03 -0.04 7.15 7.20 2ec3A11 TYR 65 HE2 -0.00 -0.02 -0.01 -0.04 6.85 6.77 2ec3A11 ASP 66 H 0.06 0.13 0.11 -0.55 8.40 8.16 2ec3A11 ASP 66 HA -0.06 0.04 0.45 -0.75 4.63 4.31 2ec3A11 ASP 66 HB2 -0.01 0.02 0.07 -0.04 2.71 2.75 2ec3A11 ASP 66 HB3 0.02 -0.00 0.11 -0.04 2.70 2.79 2ec3A11 ASP 67 H -0.05 0.20 0.21 -0.55 8.40 8.21 2ec3A11 ASP 67 HA 0.03 0.14 0.79 -0.75 4.63 4.84 2ec3A11 ASP 67 HB2 -0.07 0.09 -0.16 -0.04 2.71 2.53 2ec3A11 ASP 67 HB3 -0.04 -0.02 0.01 -0.04 2.70 2.60 2ec3A11 GLY 68 H 0.02 0.24 0.04 -0.55 8.43 8.18 2ec3A11 GLY 68 HA2 -0.00 0.13 0.29 -0.51 4.01 3.92 2ec3A11 GLY 68 HA3 -0.00 0.09 0.18 -0.51 4.01 3.77