============================================================================= 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 -7.538 21.179 -2.203 -99.200 -91.000 PHE 12 1.000 -7.215 28.296 -0.600 -99.200 -91.000 TRP 19 1.040 -14.688 7.195 4.721 -99.200 -91.000 TRP6 19 1.020 -15.185 7.625 2.455 -99.200 -91.000 HIS 21 0.900 -16.392 4.172 -3.024 -99.200 -91.000 TYR 27 0.840 -11.182 -1.253 2.242 -99.200 -91.000 TRP 33 1.040 -8.696 -3.473 -0.152 -99.200 -91.000 TRP6 33 1.020 -7.802 -1.489 0.757 -99.200 -91.000 PHE 55 1.000 -7.148 2.789 -3.561 -99.200 -91.000 HIS 60 0.900 -0.793 -11.524 -0.260 -99.200 -91.000 TYR 65 0.840 15.095 -10.398 -1.794 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ec3A10 GLY 1 HA2 -0.01 -0.04 0.18 -0.51 4.01 3.63 2ec3A10 GLY 1 HA3 -0.01 -0.09 0.18 -0.51 4.01 3.58 2ec3A10 SER 2 H -0.01 0.08 0.05 -0.55 8.46 8.03 2ec3A10 SER 2 HA -0.01 0.10 0.64 -0.75 4.49 4.47 2ec3A10 SER 2 HB2 -0.01 -0.03 0.08 -0.04 3.95 3.95 2ec3A10 SER 2 HB3 -0.01 -0.03 0.05 -0.04 3.93 3.90 2ec3A10 SER 3 H -0.01 0.07 0.11 -0.55 8.46 8.09 2ec3A10 SER 3 HA -0.01 -0.02 0.33 -0.75 4.49 4.04 2ec3A10 SER 3 HB2 -0.01 -0.02 0.09 -0.04 3.95 3.97 2ec3A10 SER 3 HB3 -0.01 0.06 0.02 -0.04 3.93 3.96 2ec3A10 GLY 4 H -0.01 0.03 0.15 -0.55 8.43 8.06 2ec3A10 GLY 4 HA2 -0.01 0.03 0.38 -0.51 4.01 3.90 2ec3A10 GLY 4 HA3 -0.01 -0.04 0.33 -0.51 4.01 3.78 2ec3A10 SER 5 H -0.01 0.14 0.15 -0.55 8.46 8.20 2ec3A10 SER 5 HA -0.01 0.10 0.98 -0.75 4.49 4.81 2ec3A10 SER 5 HB2 -0.01 -0.05 0.13 -0.04 3.95 3.98 2ec3A10 SER 5 HB3 -0.01 0.05 0.03 -0.04 3.93 3.96 2ec3A10 SER 6 H -0.01 0.12 0.09 -0.55 8.46 8.12 2ec3A10 SER 6 HA -0.01 -0.04 0.32 -0.75 4.49 4.01 2ec3A10 SER 6 HB2 -0.00 0.01 0.00 -0.04 3.95 3.92 2ec3A10 SER 6 HB3 -0.00 0.00 0.09 -0.04 3.93 3.98 2ec3A10 GLY 7 H -0.01 0.01 0.07 -0.55 8.43 7.96 2ec3A10 GLY 7 HA2 -0.01 0.27 0.89 -0.51 4.01 4.65 2ec3A10 GLY 7 HA3 -0.01 -0.05 0.36 -0.51 4.01 3.80 2ec3A10 GLY 8 H -0.01 0.08 0.13 -0.55 8.43 8.08 2ec3A10 GLY 8 HA2 0.01 -0.03 0.36 -0.51 4.01 3.84 2ec3A10 GLY 8 HA3 0.01 0.14 0.55 -0.51 4.01 4.19 2ec3A10 SER 9 H 0.00 0.11 0.02 -0.55 8.46 8.04 2ec3A10 SER 9 HA 0.02 0.14 0.68 -0.75 4.49 4.58 2ec3A10 SER 9 HB2 0.02 0.05 -0.06 -0.04 3.95 3.91 2ec3A10 SER 9 HB3 0.00 0.12 -0.31 -0.04 3.93 3.71 2ec3A10 GLY 10 H 0.05 0.18 0.04 -0.55 8.43 8.15 2ec3A10 GLY 10 HA2 0.07 0.00 0.37 -0.51 4.01 3.94 2ec3A10 GLY 10 HA3 0.13 0.04 0.35 -0.51 4.01 4.03 2ec3A10 HIS 11 H -0.11 0.18 0.29 -0.55 8.41 8.21 2ec3A10 HIS 11 HA -0.04 0.15 0.92 -0.75 4.63 4.91 2ec3A10 HIS 11 HB2 -0.08 0.04 0.01 -0.04 3.26 3.19 2ec3A10 HIS 11 HB3 -0.17 0.00 0.25 -0.04 3.20 3.24 2ec3A10 HIS 11 HD2 -0.04 0.01 -0.04 -0.04 6.97 6.86 2ec3A10 HIS 11 HE1 -0.07 0.03 0.04 -0.04 7.75 7.71 2ec3A10 PHE 12 H -0.03 0.27 -0.03 -0.55 8.34 8.00 2ec3A10 PHE 12 HA -0.24 0.18 0.93 -0.75 4.62 4.74 2ec3A10 PHE 12 HB2 -0.07 0.01 0.08 -0.04 3.15 3.13 2ec3A10 PHE 12 HB3 -0.08 0.00 0.03 -0.04 3.06 2.98 2ec3A10 PHE 12 HD2 -0.04 -0.01 -0.11 -0.04 7.28 7.07 2ec3A10 PHE 12 HE2 -0.01 -0.01 -0.03 -0.04 7.38 7.28 2ec3A10 PHE 12 HZ -0.00 -0.00 -0.02 -0.04 7.32 7.25 2ec3A10 ARG 13 H -0.34 0.30 0.01 -0.55 8.46 7.88 2ec3A10 ARG 13 HA -0.03 0.11 0.69 -0.75 4.34 4.36 2ec3A10 ARG 13 HB2 -0.16 -0.00 -0.04 -0.04 1.90 1.66 2ec3A10 ARG 13 HB3 -0.04 -0.05 -0.02 -0.04 1.80 1.65 2ec3A10 ARG 13 HG2 -0.01 -0.00 0.07 -0.04 1.67 1.68 2ec3A10 ARG 13 HG3 -0.03 0.21 -0.22 -0.04 1.67 1.59 2ec3A10 ARG 13 HD2 0.02 -0.03 -0.05 -0.04 3.22 3.12 2ec3A10 ARG 13 HD3 0.01 0.02 -0.03 -0.04 3.22 3.19 2ec3A10 CYS 14 H -0.01 0.18 0.06 -0.55 8.50 8.18 2ec3A10 CYS 14 HA -0.01 0.17 0.57 -0.75 4.58 4.56 2ec3A10 CYS 14 HB2 -0.00 -0.00 0.16 -0.04 2.97 3.08 2ec3A10 CYS 14 HB3 -0.00 0.03 0.20 -0.04 2.97 3.16 2ec3A10 ASP 15 H -0.02 0.37 -0.75 -0.55 8.40 7.45 2ec3A10 ASP 15 HA -0.03 0.21 0.88 -0.75 4.63 4.93 2ec3A10 ASP 15 HB2 -0.01 0.02 -0.08 -0.04 2.71 2.59 2ec3A10 ASP 15 HB3 -0.03 -0.02 0.01 -0.04 2.70 2.61 2ec3A10 SER 16 H -0.08 0.19 0.05 -0.55 8.46 8.08 2ec3A10 SER 16 HA -0.08 0.05 0.52 -0.75 4.49 4.22 2ec3A10 SER 16 HB2 -0.06 -0.02 -0.08 -0.04 3.95 3.75 2ec3A10 SER 16 HB3 -0.07 0.01 -0.12 -0.04 3.93 3.70 2ec3A10 SER 17 H -0.19 0.15 -0.00 -0.55 8.46 7.87 2ec3A10 SER 17 HA -0.70 0.02 0.57 -0.75 4.49 3.63 2ec3A10 SER 17 HB2 -0.97 0.14 0.04 -0.04 3.95 3.11 2ec3A10 SER 17 HB3 -0.47 -0.06 0.06 -0.04 3.93 3.43 2ec3A10 ARG 18 H -0.45 0.26 0.21 -0.55 8.46 7.92 2ec3A10 ARG 18 HA -0.12 0.05 0.32 -0.75 4.34 3.83 2ec3A10 ARG 18 HB2 -0.13 -0.04 0.17 -0.04 1.90 1.85 2ec3A10 ARG 18 HB3 -0.00 -0.02 -0.03 -0.04 1.80 1.71 2ec3A10 ARG 18 HG2 -0.02 0.01 0.03 -0.04 1.67 1.64 2ec3A10 ARG 18 HG3 -0.08 0.05 -0.00 -0.04 1.67 1.59 2ec3A10 ARG 18 HD2 -0.01 0.02 0.02 -0.04 3.22 3.20 2ec3A10 ARG 18 HD3 -0.02 0.01 0.05 -0.04 3.22 3.22 2ec3A10 TRP 19 H -0.79 -0.02 -0.08 -0.55 7.97 6.53 2ec3A10 TRP 19 HA -0.02 0.25 0.56 -0.75 4.62 4.66 2ec3A10 TRP 19 HB2 -0.16 -0.02 0.08 -0.04 3.23 3.09 2ec3A10 TRP 19 HB3 -0.07 -0.00 -0.01 -0.04 3.23 3.10 2ec3A10 TRP 19 HD1 -0.04 0.01 -0.00 -0.04 7.22 7.15 2ec3A10 TRP 19 HE1 -0.05 0.03 -0.01 -0.04 10.20 10.13 2ec3A10 TRP 19 HE3 -0.11 0.09 -0.91 -0.04 7.59 6.61 2ec3A10 TRP 19 HZ2 -0.07 0.01 -0.05 -0.04 7.44 7.28 2ec3A10 TRP 19 HZ3 -0.13 -0.01 -0.23 -0.04 7.13 6.71 2ec3A10 TRP 19 HH2 -0.14 0.01 -0.08 -0.04 7.19 6.94 2ec3A10 CYS 20 H 0.12 -0.16 0.28 -0.55 8.50 8.19 2ec3A10 CYS 20 HA 0.13 0.32 0.86 -0.75 4.58 5.14 2ec3A10 CYS 20 HB2 -0.16 -0.08 0.07 -0.04 2.97 2.76 2ec3A10 CYS 20 HB3 -0.24 -0.02 0.09 -0.04 2.97 2.76 2ec3A10 HIS 21 H 0.06 0.26 0.05 -0.55 8.41 8.23 2ec3A10 HIS 21 HA -0.20 0.17 0.79 -0.75 4.63 4.63 2ec3A10 HIS 21 HB2 0.27 0.05 -0.13 -0.04 3.26 3.42 2ec3A10 HIS 21 HB3 0.08 0.06 0.11 -0.04 3.20 3.41 2ec3A10 HIS 21 HD2 0.05 0.03 0.03 -0.04 6.97 7.03 2ec3A10 HIS 21 HE1 -0.11 0.05 -0.02 -0.04 7.75 7.62 2ec3A10 ASP 22 H -0.48 0.16 -0.22 -0.55 8.40 7.31 2ec3A10 ASP 22 HA -0.18 0.15 0.47 -0.75 4.63 4.32 2ec3A10 ASP 22 HB2 -0.89 0.00 0.02 -0.04 2.71 1.81 2ec3A10 ASP 22 HB3 -0.45 -0.05 0.01 -0.04 2.70 2.17 2ec3A10 ASN 23 H -0.36 0.09 -0.11 -0.55 8.53 7.61 2ec3A10 ASN 23 HA -0.14 0.29 0.82 -0.75 4.76 4.97 2ec3A10 ASN 23 HB2 -0.07 -0.04 -0.10 -0.04 2.88 2.63 2ec3A10 ASN 23 HB3 -0.09 0.01 0.04 -0.04 2.79 2.71 2ec3A10 ASN 23 HD21 -0.04 -0.01 0.05 -0.04 7.03 6.99 2ec3A10 ASN 23 HD22 -0.01 0.01 0.01 -0.04 7.74 7.71 2ec3A10 GLY 24 H -0.48 0.22 -0.57 -0.55 8.43 7.05 2ec3A10 GLY 24 HA2 -0.24 0.03 0.20 -0.51 4.01 3.49 2ec3A10 GLY 24 HA3 -0.18 0.09 0.32 -0.51 4.01 3.74 2ec3A10 VAL 25 H -0.47 -0.05 -0.36 -0.55 8.24 6.82 2ec3A10 VAL 25 HA -0.36 0.15 0.75 -0.75 4.13 3.93 2ec3A10 VAL 25 HB -0.46 -0.12 -0.16 -0.04 2.12 1.33 2ec3A10 VAL 25 HG13 -0.19 0.04 -0.11 -0.04 0.97 0.68 2ec3A10 VAL 25 HG23 -0.13 0.14 -0.21 -0.04 0.95 0.71 2ec3A10 ASN 26 H -0.42 0.15 0.09 -0.55 8.53 7.81 2ec3A10 ASN 26 HA -0.34 0.16 0.62 -0.75 4.76 4.45 2ec3A10 ASN 26 HB2 -0.06 -0.02 -0.03 -0.04 2.88 2.72 2ec3A10 ASN 26 HB3 -0.56 0.04 0.04 -0.04 2.79 2.26 2ec3A10 ASN 26 HD21 -0.19 0.00 -0.01 -0.04 7.03 6.79 2ec3A10 ASN 26 HD22 -0.13 0.02 0.01 -0.04 7.74 7.61 2ec3A10 TYR 27 H -0.11 -0.08 0.26 -0.55 8.29 7.81 2ec3A10 TYR 27 HA 0.03 0.18 0.91 -0.75 4.56 4.93 2ec3A10 TYR 27 HB2 -0.01 -0.05 0.04 -0.04 3.06 3.00 2ec3A10 TYR 27 HB3 0.27 0.06 -0.15 -0.04 2.98 3.12 2ec3A10 TYR 27 HD2 -0.84 0.03 -0.17 -0.04 7.15 6.13 2ec3A10 TYR 27 HE2 -1.06 -0.09 -0.14 -0.04 6.85 5.51 2ec3A10 LYS 28 H 0.20 0.15 0.07 -0.55 8.42 8.29 2ec3A10 LYS 28 HA 0.14 0.03 0.39 -0.75 4.32 4.12 2ec3A10 LYS 28 HB2 0.12 -0.04 0.13 -0.04 1.87 2.04 2ec3A10 LYS 28 HB3 0.10 0.13 -0.03 -0.04 1.79 1.94 2ec3A10 LYS 28 HG2 0.07 0.04 0.02 -0.04 1.46 1.55 2ec3A10 LYS 28 HG3 0.09 0.01 0.01 -0.04 1.46 1.53 2ec3A10 LYS 28 HD2 0.11 -0.14 -0.06 -0.04 1.69 1.56 2ec3A10 LYS 28 HD3 0.08 0.04 0.02 -0.04 1.68 1.78 2ec3A10 LYS 28 HE2 0.05 0.03 -0.02 -0.04 2.99 3.01 2ec3A10 LYS 28 HE3 0.08 -0.01 -0.07 -0.04 2.99 2.96 2ec3A10 ILE 29 H 0.11 0.08 0.17 -0.55 8.25 8.06 2ec3A10 ILE 29 HA 0.13 0.11 0.39 -0.75 4.18 4.07 2ec3A10 ILE 29 HB 0.06 -0.09 0.17 -0.04 1.89 2.00 2ec3A10 ILE 29 HG12 0.06 -0.11 0.16 -0.04 1.49 1.56 2ec3A10 ILE 29 HG13 0.04 -0.02 0.09 -0.04 1.21 1.28 2ec3A10 ILE 29 HG23 0.06 0.04 -0.00 -0.04 0.93 0.98 2ec3A10 ILE 29 HD13 0.07 0.02 0.06 -0.04 0.88 0.99 2ec3A10 GLY 30 H 0.13 0.44 0.28 -0.55 8.43 8.74 2ec3A10 GLY 30 HA2 0.05 -0.04 0.34 -0.51 4.01 3.85 2ec3A10 GLY 30 HA3 0.06 0.13 0.86 -0.51 4.01 4.55 2ec3A10 GLU 31 H 0.13 0.59 -0.27 -0.55 8.60 8.51 2ec3A10 GLU 31 HA 0.07 0.03 0.34 -0.75 4.29 3.97 2ec3A10 GLU 31 HB2 0.22 0.16 0.07 -0.04 2.09 2.50 2ec3A10 GLU 31 HB3 0.19 -0.03 0.08 -0.04 1.99 2.19 2ec3A10 GLU 31 HG2 0.10 0.05 0.03 -0.04 2.34 2.48 2ec3A10 GLU 31 HG3 0.13 -0.11 0.08 -0.04 2.34 2.40 2ec3A10 LYS 32 H 0.05 0.18 0.23 -0.55 8.42 8.34 2ec3A10 LYS 32 HA -0.38 0.12 0.79 -0.75 4.32 4.10 2ec3A10 LYS 32 HB2 -0.13 -0.11 0.06 -0.04 1.87 1.65 2ec3A10 LYS 32 HB3 -0.35 0.10 0.22 -0.04 1.79 1.72 2ec3A10 LYS 32 HG2 -0.18 -0.08 -0.03 -0.04 1.46 1.13 2ec3A10 LYS 32 HG3 -0.18 0.18 0.00 -0.04 1.46 1.43 2ec3A10 LYS 32 HD2 -0.02 -0.08 -0.20 -0.04 1.69 1.34 2ec3A10 LYS 32 HD3 -0.05 -0.09 -0.05 -0.04 1.68 1.45 2ec3A10 LYS 32 HE2 -0.06 -0.00 -0.01 -0.04 2.99 2.88 2ec3A10 LYS 32 HE3 -0.02 -0.01 -0.02 -0.04 2.99 2.90 2ec3A10 TRP 33 H -0.97 0.23 0.22 -0.55 7.97 6.90 2ec3A10 TRP 33 HA -0.17 0.21 0.90 -0.75 4.62 4.81 2ec3A10 TRP 33 HB2 -0.24 0.05 0.02 -0.04 3.23 3.02 2ec3A10 TRP 33 HB3 -0.67 0.04 -0.15 -0.04 3.23 2.41 2ec3A10 TRP 33 HD1 -0.12 0.09 -0.43 -0.04 7.22 6.71 2ec3A10 TRP 33 HE1 -0.05 0.01 -0.18 -0.04 10.20 9.94 2ec3A10 TRP 33 HE3 -0.83 -0.00 -0.39 -0.04 7.59 6.33 2ec3A10 TRP 33 HZ2 -0.15 0.01 -0.17 -0.04 7.44 7.10 2ec3A10 TRP 33 HZ3 -0.04 0.05 -0.25 -0.04 7.13 6.86 2ec3A10 TRP 33 HH2 0.04 0.03 -0.23 -0.04 7.19 6.99 2ec3A10 ASP 34 H 0.13 0.16 0.16 -0.55 8.40 8.30 2ec3A10 ASP 34 HA -0.09 0.47 1.07 -0.75 4.63 5.32 2ec3A10 ASP 34 HB2 0.04 -0.02 0.15 -0.04 2.71 2.84 2ec3A10 ASP 34 HB3 0.00 0.04 0.08 -0.04 2.70 2.78 2ec3A10 ARG 35 H -0.01 0.45 0.24 -0.55 8.46 8.59 2ec3A10 ARG 35 HA 0.13 0.23 0.80 -0.75 4.34 4.75 2ec3A10 ARG 35 HB2 0.06 -0.03 -0.04 -0.04 1.90 1.85 2ec3A10 ARG 35 HB3 0.10 0.01 0.08 -0.04 1.80 1.95 2ec3A10 ARG 35 HG2 0.27 0.06 -0.10 -0.04 1.67 1.86 2ec3A10 ARG 35 HG3 0.40 -0.03 -0.23 -0.04 1.67 1.76 2ec3A10 ARG 35 HD2 0.39 -0.03 -0.13 -0.04 3.22 3.41 2ec3A10 ARG 35 HD3 0.19 0.01 -0.08 -0.04 3.22 3.30 2ec3A10 GLN 36 H 0.07 0.18 0.11 -0.55 8.47 8.28 2ec3A10 GLN 36 HA 0.04 0.14 0.80 -0.75 4.36 4.58 2ec3A10 GLN 36 HB2 0.04 0.02 -0.02 -0.04 2.15 2.15 2ec3A10 GLN 36 HB3 0.04 -0.01 0.06 -0.04 2.02 2.07 2ec3A10 GLN 36 HG2 0.03 0.08 -0.33 -0.04 2.40 2.14 2ec3A10 GLN 36 HG3 0.03 0.00 -0.06 -0.04 2.39 2.31 2ec3A10 GLN 36 HE21 0.02 0.09 -0.11 -0.04 6.97 6.92 2ec3A10 GLN 36 HE22 0.02 -0.01 -0.06 -0.04 7.69 7.59 2ec3A10 GLY 37 H 0.03 0.13 -0.12 -0.55 8.43 7.92 2ec3A10 GLY 37 HA2 0.03 0.11 0.73 -0.51 4.01 4.36 2ec3A10 GLY 37 HA3 0.02 0.20 0.36 -0.51 4.01 4.08 2ec3A10 GLU 38 H 0.02 0.18 0.15 -0.55 8.60 8.41 2ec3A10 GLU 38 HA 0.02 0.10 0.30 -0.75 4.29 3.95 2ec3A10 GLU 38 HB2 0.02 0.05 0.13 -0.04 2.09 2.25 2ec3A10 GLU 38 HB3 0.02 -0.10 0.17 -0.04 1.99 2.04 2ec3A10 GLU 38 HG2 0.01 0.00 -0.02 -0.04 2.34 2.30 2ec3A10 GLU 38 HG3 0.01 0.06 -0.33 -0.04 2.34 2.04 2ec3A10 ASN 39 H 0.01 0.04 -0.09 -0.55 8.53 7.94 2ec3A10 ASN 39 HA 0.01 0.07 0.35 -0.75 4.76 4.43 2ec3A10 ASN 39 HB2 0.01 -0.06 -0.03 -0.04 2.88 2.75 2ec3A10 ASN 39 HB3 0.01 0.06 0.00 -0.04 2.79 2.82 2ec3A10 ASN 39 HD21 0.01 0.05 0.02 -0.04 7.03 7.07 2ec3A10 ASN 39 HD22 0.01 0.01 0.01 -0.04 7.74 7.73 2ec3A10 GLY 40 H 0.02 -0.21 -0.42 -0.55 8.43 7.27 2ec3A10 GLY 40 HA2 0.02 0.10 0.22 -0.51 4.01 3.84 2ec3A10 GLY 40 HA3 0.01 0.19 0.88 -0.51 4.01 4.57 2ec3A10 GLN 41 H 0.02 -0.03 0.09 -0.55 8.47 8.01 2ec3A10 GLN 41 HA 0.02 0.19 0.91 -0.75 4.36 4.73 2ec3A10 GLN 41 HB2 0.02 -0.12 0.01 -0.04 2.15 2.01 2ec3A10 GLN 41 HB3 0.03 0.14 -0.04 -0.04 2.02 2.10 2ec3A10 GLN 41 HG2 0.01 0.14 -0.38 -0.04 2.40 2.13 2ec3A10 GLN 41 HG3 0.01 -0.02 -0.12 -0.04 2.39 2.21 2ec3A10 GLN 41 HE21 0.00 0.03 -0.01 -0.04 6.97 6.95 2ec3A10 GLN 41 HE22 -0.00 -0.02 0.02 -0.04 7.69 7.65 2ec3A10 MET 42 H 0.04 0.15 0.13 -0.55 8.47 8.25 2ec3A10 MET 42 HA 0.03 0.21 0.52 -0.75 4.52 4.53 2ec3A10 MET 42 HB2 0.06 -0.04 0.14 -0.04 2.15 2.27 2ec3A10 MET 42 HB3 0.03 0.04 0.06 -0.04 2.03 2.11 2ec3A10 MET 42 HG2 0.03 0.05 0.06 -0.04 2.63 2.74 2ec3A10 MET 42 HG3 0.03 -0.03 0.08 -0.04 2.56 2.61 2ec3A10 MET 42 HE3 0.04 0.03 -0.12 -0.04 2.10 2.00 2ec3A10 MET 43 H 0.01 0.24 0.07 -0.55 8.47 8.24 2ec3A10 MET 43 HA -0.01 0.17 0.75 -0.75 4.52 4.67 2ec3A10 MET 43 HB2 -0.02 -0.09 -0.14 -0.04 2.15 1.85 2ec3A10 MET 43 HB3 -0.04 0.02 -0.20 -0.04 2.03 1.77 2ec3A10 MET 43 HG2 0.02 0.09 -0.24 -0.04 2.63 2.46 2ec3A10 MET 43 HG3 0.02 -0.06 -0.48 -0.04 2.56 2.00 2ec3A10 MET 43 HE3 0.01 0.00 -0.20 -0.04 2.10 1.87 2ec3A10 SER 44 H -0.18 0.41 0.17 -0.55 8.46 8.31 2ec3A10 SER 44 HA -0.41 0.29 1.10 -0.75 4.49 4.72 2ec3A10 SER 44 HB2 -1.07 -0.01 0.01 -0.04 3.95 2.83 2ec3A10 SER 44 HB3 -0.42 0.04 0.24 -0.04 3.93 3.75 2ec3A10 CYS 45 H -0.76 0.42 0.31 -0.55 8.50 7.92 2ec3A10 CYS 45 HA -0.40 0.36 1.19 -0.75 4.58 4.98 2ec3A10 CYS 45 HB2 -0.73 -0.04 -0.10 -0.04 2.97 2.07 2ec3A10 CYS 45 HB3 -2.73 -0.07 -0.08 -0.04 2.97 0.05 2ec3A10 THR 46 H -0.31 0.39 0.28 -0.55 8.28 8.09 2ec3A10 THR 46 HA -0.31 0.39 0.98 -0.75 4.39 4.71 2ec3A10 THR 46 HB -0.09 -0.10 0.14 -0.04 4.32 4.23 2ec3A10 THR 46 HG23 -0.03 0.01 -0.09 -0.04 1.22 1.07 2ec3A10 CYS 47 H 0.11 0.64 0.01 -0.55 8.50 8.72 2ec3A10 CYS 47 HA 0.38 0.07 0.57 -0.75 4.58 4.84 2ec3A10 CYS 47 HB2 0.58 0.00 -0.07 -0.04 2.97 3.45 2ec3A10 CYS 47 HB3 0.26 -0.19 0.09 -0.04 2.97 3.08 2ec3A10 LEU 48 H 0.15 0.34 0.31 -0.55 8.37 8.63 2ec3A10 LEU 48 HA 0.06 0.07 0.33 -0.75 4.35 4.05 2ec3A10 LEU 48 HB2 0.07 -0.10 0.07 -0.04 1.64 1.63 2ec3A10 LEU 48 HB3 0.04 0.03 -0.05 -0.04 1.64 1.61 2ec3A10 LEU 48 HG 0.05 0.13 0.14 -0.04 1.64 1.92 2ec3A10 LEU 48 HD13 0.01 -0.03 -0.04 -0.04 0.93 0.83 2ec3A10 LEU 48 HD23 0.01 0.01 -0.01 -0.04 0.89 0.86 2ec3A10 GLY 49 H 0.12 0.30 -0.05 -0.55 8.43 8.25 2ec3A10 GLY 49 HA2 0.07 -0.04 0.23 -0.51 4.01 3.76 2ec3A10 GLY 49 HA3 0.06 0.22 0.64 -0.51 4.01 4.42 2ec3A10 ASN 50 H 0.05 -0.09 0.11 -0.55 8.53 8.05 2ec3A10 ASN 50 HA 0.01 0.32 0.94 -0.75 4.76 5.28 2ec3A10 ASN 50 HB2 0.01 -0.11 0.11 -0.04 2.88 2.85 2ec3A10 ASN 50 HB3 0.00 0.08 0.02 -0.04 2.79 2.85 2ec3A10 ASN 50 HD21 0.02 0.05 -0.31 -0.04 7.03 6.75 2ec3A10 ASN 50 HD22 0.01 0.17 -0.29 -0.04 7.74 7.59 2ec3A10 GLY 51 H 0.02 0.04 0.21 -0.55 8.43 8.15 2ec3A10 GLY 51 HA2 -0.02 0.27 0.94 -0.51 4.01 4.69 2ec3A10 GLY 51 HA3 -0.01 0.11 0.37 -0.51 4.01 3.96 2ec3A10 LYS 52 H -0.02 0.30 0.11 -0.55 8.42 8.25 2ec3A10 LYS 52 HA -0.05 0.00 0.30 -0.75 4.32 3.81 2ec3A10 LYS 52 HB2 -0.04 0.00 0.17 -0.04 1.87 1.96 2ec3A10 LYS 52 HB3 -0.04 0.01 0.02 -0.04 1.79 1.74 2ec3A10 LYS 52 HG2 -0.00 -0.05 -0.72 -0.04 1.46 0.64 2ec3A10 LYS 52 HG3 0.03 0.06 -0.11 -0.04 1.46 1.40 2ec3A10 LYS 52 HD2 -0.00 -0.01 -0.03 -0.04 1.69 1.61 2ec3A10 LYS 52 HD3 -0.02 -0.01 -0.09 -0.04 1.68 1.51 2ec3A10 LYS 52 HE2 0.01 0.00 -0.04 -0.04 2.99 2.92 2ec3A10 LYS 52 HE3 0.02 -0.00 -0.09 -0.04 2.99 2.87 2ec3A10 GLY 53 H 0.01 -0.20 -0.99 -0.55 8.43 6.71 2ec3A10 GLY 53 HA2 0.07 0.00 0.17 -0.51 4.01 3.74 2ec3A10 GLY 53 HA3 0.05 0.28 0.73 -0.51 4.01 4.56 2ec3A10 GLU 54 H 0.08 -0.26 0.03 -0.55 8.60 7.90 2ec3A10 GLU 54 HA 0.08 0.15 0.43 -0.75 4.29 4.20 2ec3A10 GLU 54 HB2 0.01 0.09 0.27 -0.04 2.09 2.42 2ec3A10 GLU 54 HB3 0.04 -0.28 0.22 -0.04 1.99 1.93 2ec3A10 GLU 54 HG2 -0.01 -0.02 -0.17 -0.04 2.34 2.10 2ec3A10 GLU 54 HG3 -0.09 0.06 0.10 -0.04 2.34 2.37 2ec3A10 PHE 55 H -0.25 0.25 0.26 -0.55 8.34 8.05 2ec3A10 PHE 55 HA 0.11 0.11 0.89 -0.75 4.62 4.97 2ec3A10 PHE 55 HB2 0.36 -0.03 -0.09 -0.04 3.15 3.35 2ec3A10 PHE 55 HB3 0.36 0.10 -0.14 -0.04 3.06 3.33 2ec3A10 PHE 55 HD2 0.26 0.18 -0.12 -0.04 7.28 7.56 2ec3A10 PHE 55 HE2 0.17 0.04 -0.04 -0.04 7.38 7.51 2ec3A10 PHE 55 HZ 0.12 0.07 -0.02 -0.04 7.32 7.44 2ec3A10 LYS 56 H 0.10 0.38 0.29 -0.55 8.42 8.63 2ec3A10 LYS 56 HA -0.05 0.19 1.03 -0.75 4.32 4.73 2ec3A10 LYS 56 HB2 -0.04 0.06 0.01 -0.04 1.87 1.86 2ec3A10 LYS 56 HB3 -0.03 -0.00 -0.02 -0.04 1.79 1.69 2ec3A10 LYS 56 HG2 -0.01 0.00 0.19 -0.04 1.46 1.60 2ec3A10 LYS 56 HG3 -0.06 -0.00 0.12 -0.04 1.46 1.48 2ec3A10 LYS 56 HD2 -0.03 0.03 -0.03 -0.04 1.69 1.61 2ec3A10 LYS 56 HD3 -0.02 0.00 -0.01 -0.04 1.68 1.61 2ec3A10 LYS 56 HE2 -0.01 -0.02 0.01 -0.04 2.99 2.92 2ec3A10 LYS 56 HE3 -0.03 0.01 0.02 -0.04 2.99 2.95 2ec3A10 CYS 57 H 0.00 0.23 0.14 -0.55 8.50 8.32 2ec3A10 CYS 57 HA -0.14 0.28 1.03 -0.75 4.58 5.00 2ec3A10 CYS 57 HB2 0.06 0.02 0.06 -0.04 2.97 3.07 2ec3A10 CYS 57 HB3 -0.04 -0.01 -0.18 -0.04 2.97 2.70 2ec3A10 ASP 58 H -0.10 0.63 0.27 -0.55 8.40 8.65 2ec3A10 ASP 58 HA -0.02 0.18 0.87 -0.75 4.63 4.91 2ec3A10 ASP 58 HB2 -0.01 0.08 0.02 -0.04 2.71 2.76 2ec3A10 ASP 58 HB3 -0.02 -0.01 -0.11 -0.04 2.70 2.51 2ec3A10 PRO 59 HA 0.05 0.02 0.51 -0.51 4.44 4.52 2ec3A10 PRO 59 HB2 0.03 0.06 -0.01 -0.04 2.28 2.32 2ec3A10 PRO 59 HB3 0.03 0.01 0.07 -0.04 2.02 2.08 2ec3A10 PRO 59 HG2 0.02 0.05 0.15 -0.04 2.03 2.20 2ec3A10 PRO 59 HG3 0.01 0.03 0.09 -0.04 2.03 2.12 2ec3A10 PRO 59 HD2 0.00 0.11 0.22 -0.04 3.68 3.98 2ec3A10 PRO 59 HD3 0.00 0.13 0.18 -0.04 3.65 3.93 2ec3A10 HIS 60 H 0.28 0.14 0.29 -0.55 8.41 8.57 2ec3A10 HIS 60 HA -0.02 0.13 0.74 -0.75 4.63 4.73 2ec3A10 HIS 60 HB2 -0.03 -0.01 0.00 -0.04 3.26 3.18 2ec3A10 HIS 60 HB3 -0.05 0.07 0.08 -0.04 3.20 3.25 2ec3A10 HIS 60 HD2 -0.04 0.00 -0.05 -0.04 6.97 6.84 2ec3A10 HIS 60 HE1 -0.03 0.02 -0.04 -0.04 7.75 7.66 2ec3A10 GLU 61 H -0.01 0.21 0.04 -0.55 8.60 8.29 2ec3A10 GLU 61 HA -0.18 0.14 0.88 -0.75 4.29 4.39 2ec3A10 GLU 61 HB2 -0.04 0.02 -0.15 -0.04 2.09 1.87 2ec3A10 GLU 61 HB3 -0.03 -0.01 0.08 -0.04 1.99 1.99 2ec3A10 GLU 61 HG2 -0.03 -0.04 -0.04 -0.04 2.34 2.18 2ec3A10 GLU 61 HG3 -0.05 0.16 -0.24 -0.04 2.34 2.16 2ec3A10 ALA 62 H -0.19 0.13 0.01 -0.55 8.40 7.80 2ec3A10 ALA 62 HA -0.05 -0.02 0.34 -0.75 4.34 3.86 2ec3A10 ALA 62 HB3 -0.07 0.01 0.06 -0.04 1.41 1.37 2ec3A10 THR 63 H -0.01 0.17 0.21 -0.55 8.28 8.09 2ec3A10 THR 63 HA -0.02 0.02 0.46 -0.75 4.39 4.09 2ec3A10 THR 63 HB -0.03 0.24 -0.06 -0.04 4.32 4.43 2ec3A10 THR 63 HG23 -0.00 0.05 -0.10 -0.04 1.22 1.13 2ec3A10 CYS 64 H -0.02 0.18 0.14 -0.55 8.50 8.25 2ec3A10 CYS 64 HA 0.04 0.14 0.82 -0.75 4.58 4.82 2ec3A10 CYS 64 HB2 -0.00 0.01 0.18 -0.04 2.97 3.12 2ec3A10 CYS 64 HB3 0.02 -0.00 -0.01 -0.04 2.97 2.94 2ec3A10 TYR 65 H 0.14 0.20 0.10 -0.55 8.29 8.19 2ec3A10 TYR 65 HA -0.01 0.16 0.52 -0.75 4.56 4.48 2ec3A10 TYR 65 HB2 -0.01 0.02 0.11 -0.04 3.06 3.15 2ec3A10 TYR 65 HB3 -0.01 -0.01 0.22 -0.04 2.98 3.15 2ec3A10 TYR 65 HD2 -0.01 -0.00 -0.05 -0.04 7.15 7.05 2ec3A10 TYR 65 HE2 -0.01 -0.01 -0.04 -0.04 6.85 6.76 2ec3A10 ASP 66 H 0.01 0.52 -0.25 -0.55 8.40 8.13 2ec3A10 ASP 66 HA 0.08 0.13 0.74 -0.75 4.63 4.83 2ec3A10 ASP 66 HB2 0.02 -0.06 -0.08 -0.04 2.71 2.56 2ec3A10 ASP 66 HB3 0.01 0.01 -0.07 -0.04 2.70 2.60 2ec3A10 ASP 67 H 0.05 0.15 0.13 -0.55 8.40 8.18 2ec3A10 ASP 67 HA 0.02 0.12 0.80 -0.75 4.63 4.82 2ec3A10 ASP 67 HB2 0.07 0.02 0.04 -0.04 2.71 2.80 2ec3A10 ASP 67 HB3 0.03 -0.01 0.14 -0.04 2.70 2.82 2ec3A10 GLY 68 H -0.01 0.17 0.06 -0.55 8.43 8.11 2ec3A10 GLY 68 HA2 0.00 0.16 0.40 -0.51 4.01 4.06 2ec3A10 GLY 68 HA3 -0.00 0.07 0.11 -0.51 4.01 3.67