============================================================================= 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 -5.778 18.507 13.708 -99.200 -91.000 PHE 12 1.000 -11.475 24.436 7.239 -99.200 -91.000 TRP 19 1.040 -12.860 8.461 6.705 -99.200 -91.000 TRP6 19 1.020 -12.678 7.304 8.753 -99.200 -91.000 HIS 21 0.900 -15.873 3.468 -2.314 -99.200 -91.000 TYR 27 0.840 -11.421 -1.156 2.353 -99.200 -91.000 TRP 33 1.040 -9.163 -3.595 -0.308 -99.200 -91.000 TRP6 33 1.020 -8.382 -1.458 0.312 -99.200 -91.000 PHE 55 1.000 -7.010 1.795 -3.470 -99.200 -91.000 HIS 60 0.900 -1.989 -11.953 -0.070 -99.200 -91.000 TYR 65 0.840 12.318 -18.735 0.567 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ec3A13 GLY 1 HA2 0.00 -0.05 0.17 -0.51 4.01 3.62 2ec3A13 GLY 1 HA3 0.00 -0.02 0.16 -0.51 4.01 3.64 2ec3A13 SER 2 H 0.01 0.21 0.13 -0.55 8.46 8.26 2ec3A13 SER 2 HA 0.01 0.16 0.64 -0.75 4.49 4.54 2ec3A13 SER 2 HB2 0.01 0.00 -0.11 -0.04 3.95 3.82 2ec3A13 SER 2 HB3 0.01 -0.17 0.11 -0.04 3.93 3.85 2ec3A13 SER 3 H 0.01 0.05 0.14 -0.55 8.46 8.12 2ec3A13 SER 3 HA 0.01 0.20 0.86 -0.75 4.49 4.81 2ec3A13 SER 3 HB2 0.01 -0.09 0.15 -0.04 3.95 3.98 2ec3A13 SER 3 HB3 0.01 0.12 0.02 -0.04 3.93 4.03 2ec3A13 GLY 4 H 0.01 -0.06 0.09 -0.55 8.43 7.93 2ec3A13 GLY 4 HA2 0.02 -0.04 0.35 -0.51 4.01 3.82 2ec3A13 GLY 4 HA3 0.01 0.17 0.46 -0.51 4.01 4.15 2ec3A13 SER 5 H 0.02 0.14 0.10 -0.55 8.46 8.17 2ec3A13 SER 5 HA 0.01 0.23 0.80 -0.75 4.49 4.78 2ec3A13 SER 5 HB2 0.01 0.02 -0.07 -0.04 3.95 3.87 2ec3A13 SER 5 HB3 0.01 0.03 0.02 -0.04 3.93 3.95 2ec3A13 SER 6 H 0.01 0.18 0.09 -0.55 8.46 8.19 2ec3A13 SER 6 HA 0.00 0.07 0.77 -0.75 4.49 4.59 2ec3A13 SER 6 HB2 0.00 0.02 0.19 -0.04 3.95 4.12 2ec3A13 SER 6 HB3 0.00 0.01 0.04 -0.04 3.93 3.94 2ec3A13 GLY 7 H 0.00 0.09 0.13 -0.55 8.43 8.10 2ec3A13 GLY 7 HA2 -0.01 -0.04 0.34 -0.51 4.01 3.79 2ec3A13 GLY 7 HA3 -0.01 0.23 0.97 -0.51 4.01 4.69 2ec3A13 GLY 8 H -0.01 0.00 0.11 -0.55 8.43 7.99 2ec3A13 GLY 8 HA2 0.00 -0.03 0.36 -0.51 4.01 3.83 2ec3A13 GLY 8 HA3 -0.02 0.13 0.32 -0.51 4.01 3.93 2ec3A13 SER 9 H 0.06 0.12 -0.03 -0.55 8.46 8.06 2ec3A13 SER 9 HA 0.03 0.18 0.77 -0.75 4.49 4.71 2ec3A13 SER 9 HB2 0.09 0.01 0.13 -0.04 3.95 4.14 2ec3A13 SER 9 HB3 0.05 0.03 0.06 -0.04 3.93 4.03 2ec3A13 GLY 10 H 0.02 0.32 -0.13 -0.55 8.43 8.09 2ec3A13 GLY 10 HA2 0.03 0.05 0.30 -0.51 4.01 3.88 2ec3A13 GLY 10 HA3 0.10 0.02 0.38 -0.51 4.01 4.00 2ec3A13 HIS 11 H 0.19 0.24 0.23 -0.55 8.41 8.52 2ec3A13 HIS 11 HA 0.08 0.10 0.91 -0.75 4.63 4.96 2ec3A13 HIS 11 HB2 0.03 0.03 0.07 -0.04 3.26 3.36 2ec3A13 HIS 11 HB3 0.05 -0.05 -0.05 -0.04 3.20 3.10 2ec3A13 HIS 11 HD2 0.02 -0.07 -0.21 -0.04 6.97 6.66 2ec3A13 HIS 11 HE1 0.01 0.00 -0.03 -0.04 7.75 7.69 2ec3A13 PHE 12 H 0.23 0.13 0.07 -0.55 8.34 8.21 2ec3A13 PHE 12 HA 0.04 0.15 0.41 -0.75 4.62 4.46 2ec3A13 PHE 12 HB2 0.01 0.04 0.14 -0.04 3.15 3.30 2ec3A13 PHE 12 HB3 0.03 -0.11 0.13 -0.04 3.06 3.06 2ec3A13 PHE 12 HD2 0.02 -0.06 0.01 -0.04 7.28 7.20 2ec3A13 PHE 12 HE2 0.01 0.02 0.01 -0.04 7.38 7.38 2ec3A13 PHE 12 HZ 0.01 0.04 0.01 -0.04 7.32 7.33 2ec3A13 ARG 13 H 0.22 0.06 -0.03 -0.55 8.46 8.15 2ec3A13 ARG 13 HA 0.09 -0.02 0.21 -0.75 4.34 3.87 2ec3A13 ARG 13 HB2 0.04 0.01 0.08 -0.04 1.90 1.99 2ec3A13 ARG 13 HB3 0.08 -0.06 -0.11 -0.04 1.80 1.67 2ec3A13 ARG 13 HG2 0.07 0.10 -0.49 -0.04 1.67 1.30 2ec3A13 ARG 13 HG3 -0.00 0.24 -0.11 -0.04 1.67 1.75 2ec3A13 ARG 13 HD2 0.04 0.02 -0.01 -0.04 3.22 3.23 2ec3A13 ARG 13 HD3 0.06 -0.04 0.02 -0.04 3.22 3.21 2ec3A13 CYS 14 H 0.01 -0.14 -0.58 -0.55 8.50 7.24 2ec3A13 CYS 14 HA -0.15 0.25 0.78 -0.75 4.58 4.71 2ec3A13 CYS 14 HB2 -0.87 -0.15 0.06 -0.04 2.97 1.97 2ec3A13 CYS 14 HB3 -0.25 0.02 -0.03 -0.04 2.97 2.67 2ec3A13 ASP 15 H 0.15 -0.01 -0.01 -0.55 8.40 7.99 2ec3A13 ASP 15 HA 0.05 0.25 0.74 -0.75 4.63 4.92 2ec3A13 ASP 15 HB2 0.12 -0.03 0.15 -0.04 2.71 2.91 2ec3A13 ASP 15 HB3 0.07 0.04 0.15 -0.04 2.70 2.93 2ec3A13 SER 16 H 0.05 0.31 -0.76 -0.55 8.46 7.52 2ec3A13 SER 16 HA 0.05 0.20 0.78 -0.75 4.49 4.77 2ec3A13 SER 16 HB2 0.07 -0.13 -0.23 -0.04 3.95 3.63 2ec3A13 SER 16 HB3 0.05 -0.02 -0.13 -0.04 3.93 3.79 2ec3A13 SER 17 H 0.04 0.51 0.31 -0.55 8.46 8.77 2ec3A13 SER 17 HA 0.09 0.05 0.64 -0.75 4.49 4.52 2ec3A13 SER 17 HB2 0.07 -0.09 -0.01 -0.04 3.95 3.88 2ec3A13 SER 17 HB3 0.13 0.08 0.02 -0.04 3.93 4.12 2ec3A13 ARG 18 H -0.00 -0.03 0.17 -0.55 8.46 8.05 2ec3A13 ARG 18 HA -0.06 0.11 0.64 -0.75 4.34 4.27 2ec3A13 ARG 18 HB2 -0.66 -0.06 0.06 -0.04 1.90 1.19 2ec3A13 ARG 18 HB3 -0.30 -0.03 -0.04 -0.04 1.80 1.39 2ec3A13 ARG 18 HG2 -0.12 -0.01 -0.69 -0.04 1.67 0.81 2ec3A13 ARG 18 HG3 -0.23 -0.00 -0.12 -0.04 1.67 1.27 2ec3A13 ARG 18 HD2 -0.13 0.01 -0.05 -0.04 3.22 3.00 2ec3A13 ARG 18 HD3 -0.08 -0.04 -0.11 -0.04 3.22 2.95 2ec3A13 TRP 19 H -0.50 -0.03 0.17 -0.55 7.97 7.07 2ec3A13 TRP 19 HA 0.07 0.01 0.40 -0.75 4.62 4.34 2ec3A13 TRP 19 HB2 -0.01 0.05 0.09 -0.04 3.23 3.32 2ec3A13 TRP 19 HB3 -0.02 -0.01 0.06 -0.04 3.23 3.22 2ec3A13 TRP 19 HD1 -0.00 0.00 0.13 -0.04 7.22 7.31 2ec3A13 TRP 19 HE1 -0.01 0.07 0.05 -0.04 10.20 10.27 2ec3A13 TRP 19 HE3 0.00 -0.03 -0.09 -0.04 7.59 7.44 2ec3A13 TRP 19 HZ2 -0.01 0.04 0.01 -0.04 7.44 7.44 2ec3A13 TRP 19 HZ3 0.00 -0.02 -0.03 -0.04 7.13 7.04 2ec3A13 TRP 19 HH2 -0.01 0.02 0.00 -0.04 7.19 7.16 2ec3A13 CYS 20 H 0.31 0.17 0.26 -0.55 8.50 8.69 2ec3A13 CYS 20 HA 0.32 0.19 0.53 -0.75 4.58 4.86 2ec3A13 CYS 20 HB2 0.53 -0.01 0.03 -0.04 2.97 3.48 2ec3A13 CYS 20 HB3 0.66 -0.05 -0.05 -0.04 2.97 3.48 2ec3A13 HIS 21 H 0.43 0.25 0.08 -0.55 8.41 8.63 2ec3A13 HIS 21 HA -0.09 0.03 0.64 -0.75 4.63 4.45 2ec3A13 HIS 21 HB2 0.03 0.14 -0.28 -0.04 3.26 3.12 2ec3A13 HIS 21 HB3 0.09 0.03 -0.02 -0.04 3.20 3.26 2ec3A13 HIS 21 HD2 -0.16 -0.26 -0.00 -0.04 6.97 6.50 2ec3A13 HIS 21 HE1 -0.02 0.03 -0.15 -0.04 7.75 7.57 2ec3A13 ASP 22 H -0.15 -0.10 0.13 -0.55 8.40 7.74 2ec3A13 ASP 22 HA -0.11 0.28 0.91 -0.75 4.63 4.95 2ec3A13 ASP 22 HB2 -0.12 0.07 0.02 -0.04 2.71 2.64 2ec3A13 ASP 22 HB3 -0.53 -0.04 -0.16 -0.04 2.70 1.94 2ec3A13 ASN 23 H -0.20 -0.20 0.21 -0.55 8.53 7.79 2ec3A13 ASN 23 HA -0.11 0.30 0.97 -0.75 4.76 5.17 2ec3A13 ASN 23 HB2 -0.04 0.07 0.06 -0.04 2.88 2.93 2ec3A13 ASN 23 HB3 -0.08 0.01 -0.04 -0.04 2.79 2.64 2ec3A13 ASN 23 HD21 -0.11 0.05 0.01 -0.04 7.03 6.93 2ec3A13 ASN 23 HD22 -0.01 0.03 -0.02 -0.04 7.74 7.70 2ec3A13 GLY 24 H -0.07 -0.25 0.23 -0.55 8.43 7.80 2ec3A13 GLY 24 HA2 0.16 0.07 0.24 -0.51 4.01 3.97 2ec3A13 GLY 24 HA3 0.02 0.21 0.67 -0.51 4.01 4.41 2ec3A13 VAL 25 H -0.29 -0.15 0.24 -0.55 8.24 7.49 2ec3A13 VAL 25 HA -0.26 0.25 0.94 -0.75 4.13 4.30 2ec3A13 VAL 25 HB -0.54 -0.07 -0.02 -0.04 2.12 1.45 2ec3A13 VAL 25 HG13 -0.15 0.00 -0.01 -0.04 0.97 0.77 2ec3A13 VAL 25 HG23 -0.07 0.03 -0.16 -0.04 0.95 0.71 2ec3A13 ASN 26 H -0.29 0.17 0.13 -0.55 8.53 7.99 2ec3A13 ASN 26 HA -0.26 0.14 0.57 -0.75 4.76 4.46 2ec3A13 ASN 26 HB2 -0.20 0.04 0.09 -0.04 2.88 2.77 2ec3A13 ASN 26 HB3 -0.09 -0.00 0.15 -0.04 2.79 2.81 2ec3A13 ASN 26 HD21 -0.21 0.02 -0.00 -0.04 7.03 6.80 2ec3A13 ASN 26 HD22 -0.33 0.00 -0.04 -0.04 7.74 7.34 2ec3A13 TYR 27 H -0.03 0.28 0.13 -0.55 8.29 8.13 2ec3A13 TYR 27 HA 0.16 0.18 0.90 -0.75 4.56 5.04 2ec3A13 TYR 27 HB2 0.18 -0.08 0.07 -0.04 3.06 3.19 2ec3A13 TYR 27 HB3 0.42 0.05 -0.14 -0.04 2.98 3.27 2ec3A13 TYR 27 HD2 -0.28 0.02 -0.28 -0.04 7.15 6.57 2ec3A13 TYR 27 HE2 -0.69 -0.13 -0.09 -0.04 6.85 5.89 2ec3A13 LYS 28 H 0.26 0.19 0.03 -0.55 8.42 8.34 2ec3A13 LYS 28 HA 0.16 0.02 0.39 -0.75 4.32 4.13 2ec3A13 LYS 28 HB2 0.15 -0.01 0.09 -0.04 1.87 2.06 2ec3A13 LYS 28 HB3 0.08 0.12 -0.02 -0.04 1.79 1.92 2ec3A13 LYS 28 HG2 0.27 -0.00 0.02 -0.04 1.46 1.71 2ec3A13 LYS 28 HG3 0.25 -0.01 -0.00 -0.04 1.46 1.65 2ec3A13 LYS 28 HD2 0.13 0.01 0.01 -0.04 1.69 1.79 2ec3A13 LYS 28 HD3 0.10 0.04 0.00 -0.04 1.68 1.78 2ec3A13 LYS 28 HE2 0.23 -0.01 0.00 -0.04 2.99 3.18 2ec3A13 LYS 28 HE3 0.19 -0.00 -0.00 -0.04 2.99 3.14 2ec3A13 ILE 29 H -0.07 0.07 0.12 -0.55 8.25 7.83 2ec3A13 ILE 29 HA 0.05 0.08 0.32 -0.75 4.18 3.88 2ec3A13 ILE 29 HB -0.06 -0.05 0.16 -0.04 1.89 1.89 2ec3A13 ILE 29 HG12 -0.22 -0.11 0.08 -0.04 1.49 1.20 2ec3A13 ILE 29 HG13 -0.15 0.02 0.03 -0.04 1.21 1.07 2ec3A13 ILE 29 HG23 -0.02 0.05 -0.10 -0.04 0.93 0.82 2ec3A13 ILE 29 HD13 -0.07 0.03 -0.11 -0.04 0.88 0.70 2ec3A13 GLY 30 H 0.08 0.44 0.29 -0.55 8.43 8.70 2ec3A13 GLY 30 HA2 0.03 -0.01 0.37 -0.51 4.01 3.89 2ec3A13 GLY 30 HA3 0.03 0.12 0.87 -0.51 4.01 4.52 2ec3A13 GLU 31 H 0.12 0.56 -0.26 -0.55 8.60 8.47 2ec3A13 GLU 31 HA 0.09 0.02 0.33 -0.75 4.29 3.97 2ec3A13 GLU 31 HB2 0.27 0.10 0.02 -0.04 2.09 2.44 2ec3A13 GLU 31 HB3 0.27 -0.01 0.10 -0.04 1.99 2.32 2ec3A13 GLU 31 HG2 0.12 0.05 0.01 -0.04 2.34 2.49 2ec3A13 GLU 31 HG3 0.19 -0.18 0.10 -0.04 2.34 2.41 2ec3A13 LYS 32 H 0.11 0.18 0.24 -0.55 8.42 8.41 2ec3A13 LYS 32 HA -0.25 0.29 0.89 -0.75 4.32 4.49 2ec3A13 LYS 32 HB2 -0.07 -0.08 -0.00 -0.04 1.87 1.68 2ec3A13 LYS 32 HB3 -0.24 0.01 0.06 -0.04 1.79 1.57 2ec3A13 LYS 32 HG2 -0.14 -0.06 -0.12 -0.04 1.46 1.09 2ec3A13 LYS 32 HG3 -0.12 0.24 -0.13 -0.04 1.46 1.40 2ec3A13 LYS 32 HD2 -0.00 -0.03 -0.21 -0.04 1.69 1.40 2ec3A13 LYS 32 HD3 -0.03 -0.09 -0.08 -0.04 1.68 1.43 2ec3A13 LYS 32 HE2 -0.06 0.00 -0.03 -0.04 2.99 2.87 2ec3A13 LYS 32 HE3 -0.02 -0.02 -0.04 -0.04 2.99 2.87 2ec3A13 TRP 33 H -0.72 0.42 0.31 -0.55 7.97 7.43 2ec3A13 TRP 33 HA -0.07 0.17 0.77 -0.75 4.62 4.73 2ec3A13 TRP 33 HB2 -0.12 0.00 0.13 -0.04 3.23 3.21 2ec3A13 TRP 33 HB3 -0.39 0.03 -0.19 -0.04 3.23 2.65 2ec3A13 TRP 33 HD1 -0.17 0.30 -0.39 -0.04 7.22 6.92 2ec3A13 TRP 33 HE1 -0.35 0.02 -0.17 -0.04 10.20 9.66 2ec3A13 TRP 33 HE3 -0.96 -0.01 -0.35 -0.04 7.59 6.23 2ec3A13 TRP 33 HZ2 -1.44 0.04 -0.18 -0.04 7.44 5.81 2ec3A13 TRP 33 HZ3 -0.18 0.01 -0.25 -0.04 7.13 6.67 2ec3A13 TRP 33 HH2 -0.16 -0.02 -0.28 -0.04 7.19 6.69 2ec3A13 ASP 34 H 0.24 0.14 0.19 -0.55 8.40 8.42 2ec3A13 ASP 34 HA -0.01 0.27 0.96 -0.75 4.63 5.09 2ec3A13 ASP 34 HB2 0.08 -0.02 0.08 -0.04 2.71 2.82 2ec3A13 ASP 34 HB3 0.02 0.04 0.04 -0.04 2.70 2.77 2ec3A13 ARG 35 H 0.01 0.32 0.30 -0.55 8.46 8.54 2ec3A13 ARG 35 HA 0.10 0.14 0.69 -0.75 4.34 4.51 2ec3A13 ARG 35 HB2 0.11 -0.06 0.16 -0.04 1.90 2.06 2ec3A13 ARG 35 HB3 0.23 -0.01 -0.25 -0.04 1.80 1.72 2ec3A13 ARG 35 HG2 -0.03 0.19 -0.03 -0.04 1.67 1.76 2ec3A13 ARG 35 HG3 0.02 0.27 -0.21 -0.04 1.67 1.71 2ec3A13 ARG 35 HD2 0.09 -0.06 -0.12 -0.04 3.22 3.09 2ec3A13 ARG 35 HD3 -0.02 -0.06 -0.16 -0.04 3.22 2.93 2ec3A13 GLN 36 H 0.04 0.12 0.17 -0.55 8.47 8.26 2ec3A13 GLN 36 HA 0.00 0.21 0.74 -0.75 4.36 4.56 2ec3A13 GLN 36 HB2 0.02 -0.01 0.10 -0.04 2.15 2.21 2ec3A13 GLN 36 HB3 0.02 -0.02 0.12 -0.04 2.02 2.10 2ec3A13 GLN 36 HG2 0.01 -0.03 0.02 -0.04 2.40 2.36 2ec3A13 GLN 36 HG3 0.01 0.20 0.03 -0.04 2.39 2.58 2ec3A13 GLN 36 HE21 0.00 -0.00 0.03 -0.04 6.97 6.96 2ec3A13 GLN 36 HE22 0.00 0.00 0.01 -0.04 7.69 7.66 2ec3A13 GLY 37 H -0.00 0.51 0.23 -0.55 8.43 8.62 2ec3A13 GLY 37 HA2 0.00 0.21 0.76 -0.51 4.01 4.48 2ec3A13 GLY 37 HA3 -0.01 -0.03 0.04 -0.51 4.01 3.51 2ec3A13 GLU 38 H -0.00 0.18 0.05 -0.55 8.60 8.28 2ec3A13 GLU 38 HA 0.00 0.13 0.79 -0.75 4.29 4.46 2ec3A13 GLU 38 HB2 -0.00 0.02 0.10 -0.04 2.09 2.17 2ec3A13 GLU 38 HB3 -0.00 0.04 -0.01 -0.04 1.99 1.98 2ec3A13 GLU 38 HG2 0.00 0.04 -0.00 -0.04 2.34 2.34 2ec3A13 GLU 38 HG3 0.01 0.03 -0.04 -0.04 2.34 2.30 2ec3A13 ASN 39 H -0.00 0.17 0.17 -0.55 8.53 8.32 2ec3A13 ASN 39 HA -0.00 0.04 0.32 -0.75 4.76 4.36 2ec3A13 ASN 39 HB2 -0.01 0.18 0.24 -0.04 2.88 3.25 2ec3A13 ASN 39 HB3 -0.01 0.01 0.14 -0.04 2.79 2.89 2ec3A13 ASN 39 HD21 -0.01 0.30 -0.31 -0.04 7.03 6.97 2ec3A13 ASN 39 HD22 -0.00 -0.01 -0.17 -0.04 7.74 7.51 2ec3A13 GLY 40 H -0.00 0.07 -0.11 -0.55 8.43 7.84 2ec3A13 GLY 40 HA2 -0.01 0.02 0.25 -0.51 4.01 3.76 2ec3A13 GLY 40 HA3 -0.01 0.07 0.37 -0.51 4.01 3.93 2ec3A13 GLN 41 H -0.01 -0.04 -0.58 -0.55 8.47 7.30 2ec3A13 GLN 41 HA -0.04 0.25 0.83 -0.75 4.36 4.65 2ec3A13 GLN 41 HB2 -0.02 0.01 -0.08 -0.04 2.15 2.02 2ec3A13 GLN 41 HB3 -0.04 -0.02 0.05 -0.04 2.02 1.97 2ec3A13 GLN 41 HG2 -0.03 0.04 -0.07 -0.04 2.40 2.30 2ec3A13 GLN 41 HG3 -0.02 0.18 -0.15 -0.04 2.39 2.36 2ec3A13 GLN 41 HE21 -0.05 -0.05 0.07 -0.04 6.97 6.90 2ec3A13 GLN 41 HE22 -0.03 0.01 0.02 -0.04 7.69 7.65 2ec3A13 MET 42 H -0.08 0.20 0.15 -0.55 8.47 8.20 2ec3A13 MET 42 HA -0.04 0.37 1.05 -0.75 4.52 5.15 2ec3A13 MET 42 HB2 -0.09 0.01 0.07 -0.04 2.15 2.10 2ec3A13 MET 42 HB3 -0.08 0.01 -0.03 -0.04 2.03 1.89 2ec3A13 MET 42 HG2 -0.19 -0.01 0.11 -0.04 2.63 2.50 2ec3A13 MET 42 HG3 -0.35 -0.04 -0.05 -0.04 2.56 2.08 2ec3A13 MET 42 HE3 -0.17 -0.00 -0.09 -0.04 2.10 1.80 2ec3A13 MET 43 H -0.03 0.42 0.02 -0.55 8.47 8.33 2ec3A13 MET 43 HA 0.01 0.18 0.91 -0.75 4.52 4.87 2ec3A13 MET 43 HB2 -0.03 0.02 -0.15 -0.04 2.15 1.95 2ec3A13 MET 43 HB3 -0.03 0.01 -0.20 -0.04 2.03 1.77 2ec3A13 MET 43 HG2 -0.01 0.05 -0.34 -0.04 2.63 2.29 2ec3A13 MET 43 HG3 -0.01 -0.03 -0.46 -0.04 2.56 2.02 2ec3A13 MET 43 HE3 -0.00 -0.01 -0.27 -0.04 2.10 1.78 2ec3A13 SER 44 H 0.03 0.48 0.25 -0.55 8.46 8.67 2ec3A13 SER 44 HA -0.19 0.31 0.98 -0.75 4.49 4.84 2ec3A13 SER 44 HB2 -0.21 0.03 -0.01 -0.04 3.95 3.72 2ec3A13 SER 44 HB3 0.05 -0.04 0.04 -0.04 3.93 3.94 2ec3A13 CYS 45 H -0.83 0.47 0.27 -0.55 8.50 7.86 2ec3A13 CYS 45 HA -0.43 0.19 0.66 -0.75 4.58 4.25 2ec3A13 CYS 45 HB2 -2.86 -0.03 -0.03 -0.04 2.97 0.01 2ec3A13 CYS 45 HB3 -1.05 -0.04 -0.21 -0.04 2.97 1.62 2ec3A13 THR 46 H -0.26 0.22 -0.04 -0.55 8.28 7.65 2ec3A13 THR 46 HA -0.26 0.39 1.05 -0.75 4.39 4.82 2ec3A13 THR 46 HB -0.09 -0.07 0.17 -0.04 4.32 4.28 2ec3A13 THR 46 HG23 -0.04 0.08 -0.14 -0.04 1.22 1.09 2ec3A13 CYS 47 H 0.05 0.64 0.01 -0.55 8.50 8.65 2ec3A13 CYS 47 HA 0.34 -0.04 0.32 -0.75 4.58 4.45 2ec3A13 CYS 47 HB2 0.49 0.01 -0.09 -0.04 2.97 3.33 2ec3A13 CYS 47 HB3 0.21 -0.16 0.06 -0.04 2.97 3.04 2ec3A13 LEU 48 H 0.13 0.36 0.65 -0.55 8.37 8.96 2ec3A13 LEU 48 HA 0.03 0.08 0.49 -0.75 4.35 4.19 2ec3A13 LEU 48 HB2 0.02 -0.05 0.09 -0.04 1.64 1.65 2ec3A13 LEU 48 HB3 0.01 -0.01 0.02 -0.04 1.64 1.61 2ec3A13 LEU 48 HG 0.05 0.09 0.33 -0.04 1.64 2.06 2ec3A13 LEU 48 HD13 -0.01 -0.03 -0.19 -0.04 0.93 0.66 2ec3A13 LEU 48 HD23 -0.01 0.00 0.01 -0.04 0.89 0.86 2ec3A13 GLY 49 H 0.07 0.32 0.11 -0.55 8.43 8.38 2ec3A13 GLY 49 HA2 0.03 -0.08 0.32 -0.51 4.01 3.77 2ec3A13 GLY 49 HA3 0.00 0.15 0.40 -0.51 4.01 4.06 2ec3A13 ASN 50 H 0.00 -0.18 0.05 -0.55 8.53 7.86 2ec3A13 ASN 50 HA -0.01 0.31 0.91 -0.75 4.76 5.22 2ec3A13 ASN 50 HB2 -0.01 0.06 0.12 -0.04 2.88 3.01 2ec3A13 ASN 50 HB3 -0.01 0.10 -0.08 -0.04 2.79 2.76 2ec3A13 ASN 50 HD21 -0.02 0.09 -0.01 -0.04 7.03 7.05 2ec3A13 ASN 50 HD22 -0.04 -0.01 0.02 -0.04 7.74 7.67 2ec3A13 GLY 51 H -0.01 0.29 -0.17 -0.55 8.43 8.00 2ec3A13 GLY 51 HA2 0.01 0.03 0.39 -0.51 4.01 3.93 2ec3A13 GLY 51 HA3 0.01 0.17 0.75 -0.51 4.01 4.43 2ec3A13 LYS 52 H 0.01 0.12 -0.37 -0.55 8.42 7.63 2ec3A13 LYS 52 HA 0.04 0.21 0.91 -0.75 4.32 4.73 2ec3A13 LYS 52 HB2 0.05 0.05 -0.10 -0.04 1.87 1.83 2ec3A13 LYS 52 HB3 0.03 0.02 -0.06 -0.04 1.79 1.75 2ec3A13 LYS 52 HG2 0.01 -0.03 0.06 -0.04 1.46 1.45 2ec3A13 LYS 52 HG3 0.02 0.05 -0.11 -0.04 1.46 1.38 2ec3A13 LYS 52 HD2 0.02 0.04 -0.05 -0.04 1.69 1.65 2ec3A13 LYS 52 HD3 0.01 0.02 -0.03 -0.04 1.68 1.65 2ec3A13 LYS 52 HE2 -0.01 0.02 -0.01 -0.04 2.99 2.95 2ec3A13 LYS 52 HE3 -0.01 0.01 0.01 -0.04 2.99 2.95 2ec3A13 GLY 53 H 0.02 -0.01 -0.09 -0.55 8.43 7.80 2ec3A13 GLY 53 HA2 0.07 -0.02 0.28 -0.51 4.01 3.84 2ec3A13 GLY 53 HA3 0.12 0.30 0.41 -0.51 4.01 4.33 2ec3A13 GLU 54 H 0.01 -0.14 0.23 -0.55 8.60 8.16 2ec3A13 GLU 54 HA -0.30 0.27 0.95 -0.75 4.29 4.46 2ec3A13 GLU 54 HB2 -0.09 0.03 0.06 -0.04 2.09 2.05 2ec3A13 GLU 54 HB3 -0.05 -0.04 0.10 -0.04 1.99 1.96 2ec3A13 GLU 54 HG2 -0.09 0.03 -0.04 -0.04 2.34 2.20 2ec3A13 GLU 54 HG3 -0.19 0.07 -0.09 -0.04 2.34 2.09 2ec3A13 PHE 55 H -0.83 0.27 0.19 -0.55 8.34 7.43 2ec3A13 PHE 55 HA 0.02 0.24 1.10 -0.75 4.62 5.22 2ec3A13 PHE 55 HB2 -0.15 -0.06 -0.29 -0.04 3.15 2.61 2ec3A13 PHE 55 HB3 0.26 -0.02 -0.33 -0.04 3.06 2.92 2ec3A13 PHE 55 HD2 0.25 -0.04 -0.14 -0.04 7.28 7.30 2ec3A13 PHE 55 HE2 0.17 0.09 -0.00 -0.04 7.38 7.59 2ec3A13 PHE 55 HZ 0.14 0.08 0.05 -0.04 7.32 7.55 2ec3A13 LYS 56 H 0.04 0.47 0.25 -0.55 8.42 8.63 2ec3A13 LYS 56 HA 0.03 0.15 0.86 -0.75 4.32 4.61 2ec3A13 LYS 56 HB2 -0.01 -0.02 0.08 -0.04 1.87 1.87 2ec3A13 LYS 56 HB3 -0.03 0.01 0.23 -0.04 1.79 1.97 2ec3A13 LYS 56 HG2 -0.02 0.03 -0.12 -0.04 1.46 1.31 2ec3A13 LYS 56 HG3 -0.01 0.03 0.02 -0.04 1.46 1.45 2ec3A13 LYS 56 HD2 -0.01 0.01 -0.02 -0.04 1.69 1.63 2ec3A13 LYS 56 HD3 -0.01 -0.03 -0.01 -0.04 1.68 1.58 2ec3A13 LYS 56 HE2 -0.03 0.01 -0.02 -0.04 2.99 2.92 2ec3A13 LYS 56 HE3 -0.02 -0.00 -0.01 -0.04 2.99 2.92 2ec3A13 CYS 57 H 0.08 0.22 0.12 -0.55 8.50 8.37 2ec3A13 CYS 57 HA -0.13 0.32 0.68 -0.75 4.58 4.70 2ec3A13 CYS 57 HB2 0.04 0.01 0.02 -0.04 2.97 2.99 2ec3A13 CYS 57 HB3 -0.06 -0.01 -0.21 -0.04 2.97 2.65 2ec3A13 ASP 58 H -0.08 0.56 0.29 -0.55 8.40 8.62 2ec3A13 ASP 58 HA -0.02 0.13 0.66 -0.75 4.63 4.64 2ec3A13 ASP 58 HB2 -0.06 0.00 -0.07 -0.04 2.71 2.54 2ec3A13 ASP 58 HB3 -0.03 0.08 -0.01 -0.04 2.70 2.70 2ec3A13 PRO 59 HA 0.04 0.01 0.55 -0.51 4.44 4.53 2ec3A13 PRO 59 HB2 0.01 0.15 0.02 -0.04 2.28 2.42 2ec3A13 PRO 59 HB3 0.00 -0.03 0.11 -0.04 2.02 2.06 2ec3A13 PRO 59 HG2 -0.00 0.06 0.12 -0.04 2.03 2.16 2ec3A13 PRO 59 HG3 -0.00 0.02 0.09 -0.04 2.03 2.09 2ec3A13 PRO 59 HD2 -0.01 0.11 0.21 -0.04 3.68 3.95 2ec3A13 PRO 59 HD3 -0.00 0.11 0.16 -0.04 3.65 3.88 2ec3A13 HIS 60 H 0.20 0.11 0.27 -0.55 8.41 8.44 2ec3A13 HIS 60 HA -0.05 -0.03 0.35 -0.75 4.63 4.15 2ec3A13 HIS 60 HB2 -0.04 -0.01 0.14 -0.04 3.26 3.32 2ec3A13 HIS 60 HB3 -0.03 0.08 0.04 -0.04 3.20 3.24 2ec3A13 HIS 60 HD2 -0.07 -0.04 0.12 -0.04 6.97 6.93 2ec3A13 HIS 60 HE1 -0.03 -0.01 -0.03 -0.04 7.75 7.64 2ec3A13 GLU 61 H -0.06 0.01 0.16 -0.55 8.60 8.16 2ec3A13 GLU 61 HA -0.02 0.04 0.39 -0.75 4.29 3.96 2ec3A13 GLU 61 HB2 -0.04 -0.00 0.14 -0.04 2.09 2.15 2ec3A13 GLU 61 HB3 -0.01 -0.03 0.07 -0.04 1.99 1.98 2ec3A13 GLU 61 HG2 -0.02 0.03 -0.18 -0.04 2.34 2.13 2ec3A13 GLU 61 HG3 -0.01 0.01 0.01 -0.04 2.34 2.31 2ec3A13 ALA 62 H -0.02 0.16 0.19 -0.55 8.40 8.18 2ec3A13 ALA 62 HA -0.05 0.11 0.75 -0.75 4.34 4.40 2ec3A13 ALA 62 HB3 -0.03 0.02 -0.02 -0.04 1.41 1.34 2ec3A13 THR 63 H -0.16 0.28 0.09 -0.55 8.28 7.95 2ec3A13 THR 63 HA -0.16 0.08 0.81 -0.75 4.39 4.37 2ec3A13 THR 63 HB -1.09 -0.05 -0.03 -0.04 4.32 3.10 2ec3A13 THR 63 HG23 0.01 0.08 -0.15 -0.04 1.22 1.11 2ec3A13 CYS 64 H -0.12 0.11 0.12 -0.55 8.50 8.07 2ec3A13 CYS 64 HA -0.09 0.08 0.42 -0.75 4.58 4.23 2ec3A13 CYS 64 HB2 -0.03 -0.00 0.15 -0.04 2.97 3.05 2ec3A13 CYS 64 HB3 0.00 -0.05 0.11 -0.04 2.97 2.99 2ec3A13 TYR 65 H 0.00 -0.04 -0.04 -0.55 8.29 7.66 2ec3A13 TYR 65 HA -0.00 0.02 0.30 -0.75 4.56 4.13 2ec3A13 TYR 65 HB2 -0.00 0.04 0.04 -0.04 3.06 3.09 2ec3A13 TYR 65 HB3 -0.00 -0.03 0.08 -0.04 2.98 2.99 2ec3A13 TYR 65 HD2 -0.00 0.00 -0.38 -0.04 7.15 6.73 2ec3A13 TYR 65 HE2 -0.00 -0.00 -0.10 -0.04 6.85 6.71 2ec3A13 ASP 66 H 0.19 0.21 0.15 -0.55 8.40 8.41 2ec3A13 ASP 66 HA 0.16 0.10 0.54 -0.75 4.63 4.68 2ec3A13 ASP 66 HB2 0.00 0.31 -0.06 -0.04 2.71 2.92 2ec3A13 ASP 66 HB3 0.04 -0.05 -0.03 -0.04 2.70 2.62 2ec3A13 ASP 67 H 0.08 0.16 0.11 -0.55 8.40 8.21 2ec3A13 ASP 67 HA 0.05 0.04 0.34 -0.75 4.63 4.30 2ec3A13 ASP 67 HB2 0.03 -0.07 0.07 -0.04 2.71 2.70 2ec3A13 ASP 67 HB3 0.03 0.07 0.04 -0.04 2.70 2.80 2ec3A13 GLY 68 H 0.03 -0.07 -0.47 -0.55 8.43 7.38 2ec3A13 GLY 68 HA2 0.02 0.01 0.12 -0.51 4.01 3.65 2ec3A13 GLY 68 HA3 0.02 0.16 0.23 -0.51 4.01 3.91