============================================================================= 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 -10.358 24.955 -4.539 -99.200 -91.000 PHE 12 1.000 -16.739 17.451 -3.612 -99.200 -91.000 TRP 19 1.040 -12.457 7.557 6.976 -99.200 -91.000 TRP6 19 1.020 -12.369 6.038 8.779 -99.200 -91.000 HIS 21 0.900 -16.436 3.499 -0.738 -99.200 -91.000 TYR 27 0.840 -11.213 -1.258 2.057 -99.200 -91.000 TRP 33 1.040 -9.060 -3.524 0.335 -99.200 -91.000 TRP6 33 1.020 -8.299 -1.470 1.211 -99.200 -91.000 PHE 55 1.000 -6.601 1.720 -3.341 -99.200 -91.000 HIS 60 0.900 0.839 -9.712 0.304 -99.200 -91.000 TYR 65 0.840 12.563 -20.395 -5.869 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ec3A15 GLY 1 HA2 0.00 -0.05 0.20 -0.51 4.01 3.66 2ec3A15 GLY 1 HA3 0.00 -0.04 0.14 -0.51 4.01 3.60 2ec3A15 SER 2 H 0.00 0.22 0.15 -0.55 8.46 8.29 2ec3A15 SER 2 HA 0.01 0.07 0.57 -0.75 4.49 4.38 2ec3A15 SER 2 HB2 0.01 0.09 -0.29 -0.04 3.95 3.71 2ec3A15 SER 2 HB3 0.01 0.05 -0.04 -0.04 3.93 3.90 2ec3A15 SER 3 H 0.01 0.09 0.15 -0.55 8.46 8.16 2ec3A15 SER 3 HA 0.00 0.14 0.56 -0.75 4.49 4.44 2ec3A15 SER 3 HB2 0.01 0.00 0.07 -0.04 3.95 3.99 2ec3A15 SER 3 HB3 0.01 -0.04 0.07 -0.04 3.93 3.93 2ec3A15 GLY 4 H 0.00 0.13 0.07 -0.55 8.43 8.09 2ec3A15 GLY 4 HA2 0.00 0.25 0.85 -0.51 4.01 4.61 2ec3A15 GLY 4 HA3 0.00 0.02 0.37 -0.51 4.01 3.89 2ec3A15 SER 5 H 0.00 0.25 -0.20 -0.55 8.46 7.97 2ec3A15 SER 5 HA 0.01 0.12 0.80 -0.75 4.49 4.66 2ec3A15 SER 5 HB2 0.01 0.00 0.03 -0.04 3.95 3.95 2ec3A15 SER 5 HB3 0.01 0.09 -0.04 -0.04 3.93 3.95 2ec3A15 SER 6 H 0.00 0.17 0.19 -0.55 8.46 8.28 2ec3A15 SER 6 HA -0.00 0.20 0.86 -0.75 4.49 4.79 2ec3A15 SER 6 HB2 -0.00 0.05 -0.10 -0.04 3.95 3.85 2ec3A15 SER 6 HB3 0.00 -0.00 0.03 -0.04 3.93 3.92 2ec3A15 GLY 7 H -0.01 0.13 0.01 -0.55 8.43 8.01 2ec3A15 GLY 7 HA2 -0.01 -0.04 0.38 -0.51 4.01 3.83 2ec3A15 GLY 7 HA3 0.00 0.16 0.63 -0.51 4.01 4.29 2ec3A15 GLY 8 H -0.03 0.12 0.08 -0.55 8.43 8.05 2ec3A15 GLY 8 HA2 -0.09 0.05 0.30 -0.51 4.01 3.77 2ec3A15 GLY 8 HA3 -0.09 0.03 0.47 -0.51 4.01 3.91 2ec3A15 SER 9 H -0.20 0.18 0.18 -0.55 8.46 8.07 2ec3A15 SER 9 HA -0.11 -0.02 0.30 -0.75 4.49 3.91 2ec3A15 SER 9 HB2 -0.03 0.03 -0.23 -0.04 3.95 3.69 2ec3A15 SER 9 HB3 -0.05 0.16 -0.16 -0.04 3.93 3.83 2ec3A15 GLY 10 H -0.70 -0.01 -0.29 -0.55 8.43 6.88 2ec3A15 GLY 10 HA2 -0.06 0.12 0.44 -0.51 4.01 4.01 2ec3A15 GLY 10 HA3 -0.10 0.09 0.27 -0.51 4.01 3.76 2ec3A15 HIS 11 H 0.05 0.21 0.06 -0.55 8.41 8.18 2ec3A15 HIS 11 HA 0.07 0.19 0.78 -0.75 4.63 4.92 2ec3A15 HIS 11 HB2 0.03 0.06 -0.13 -0.04 3.26 3.18 2ec3A15 HIS 11 HB3 0.03 0.10 -0.05 -0.04 3.20 3.24 2ec3A15 HIS 11 HD2 0.01 0.08 -0.07 -0.04 6.97 6.95 2ec3A15 HIS 11 HE1 0.00 0.06 0.04 -0.04 7.75 7.81 2ec3A15 PHE 12 H 0.27 0.20 0.06 -0.55 8.34 8.31 2ec3A15 PHE 12 HA 0.06 0.11 0.64 -0.75 4.62 4.68 2ec3A15 PHE 12 HB2 0.03 0.02 0.05 -0.04 3.15 3.21 2ec3A15 PHE 12 HB3 0.03 -0.02 0.19 -0.04 3.06 3.23 2ec3A15 PHE 12 HD2 0.02 -0.02 0.02 -0.04 7.28 7.26 2ec3A15 PHE 12 HE2 0.01 0.02 -0.04 -0.04 7.38 7.33 2ec3A15 PHE 12 HZ 0.00 -0.01 -0.06 -0.04 7.32 7.21 2ec3A15 ARG 13 H -0.16 0.15 0.19 -0.55 8.46 8.08 2ec3A15 ARG 13 HA -0.38 0.22 0.86 -0.75 4.34 4.29 2ec3A15 ARG 13 HB2 -0.19 -0.01 -0.22 -0.04 1.90 1.44 2ec3A15 ARG 13 HB3 -0.22 -0.06 0.02 -0.04 1.80 1.50 2ec3A15 ARG 13 HG2 -0.15 -0.03 -0.15 -0.04 1.67 1.29 2ec3A15 ARG 13 HG3 -0.16 0.04 0.04 -0.04 1.67 1.55 2ec3A15 ARG 13 HD2 -0.11 0.00 -0.03 -0.04 3.22 3.05 2ec3A15 ARG 13 HD3 -0.14 0.01 -0.05 -0.04 3.22 3.00 2ec3A15 CYS 14 H -0.14 -0.00 0.17 -0.55 8.50 7.97 2ec3A15 CYS 14 HA -0.11 0.11 0.53 -0.75 4.58 4.36 2ec3A15 CYS 14 HB2 -0.03 0.03 0.09 -0.04 2.97 3.02 2ec3A15 CYS 14 HB3 -0.03 -0.09 0.07 -0.04 2.97 2.88 2ec3A15 ASP 15 H -0.04 0.07 0.17 -0.55 8.40 8.05 2ec3A15 ASP 15 HA -0.02 0.12 0.37 -0.75 4.63 4.35 2ec3A15 ASP 15 HB2 0.01 -0.07 0.28 -0.04 2.71 2.89 2ec3A15 ASP 15 HB3 0.04 -0.02 0.22 -0.04 2.70 2.89 2ec3A15 SER 16 H 0.02 -0.02 -0.18 -0.55 8.46 7.74 2ec3A15 SER 16 HA 0.05 -0.05 0.21 -0.75 4.49 3.95 2ec3A15 SER 16 HB2 0.06 -0.06 -0.29 -0.04 3.95 3.62 2ec3A15 SER 16 HB3 0.11 0.18 0.09 -0.04 3.93 4.27 2ec3A15 SER 17 H 0.08 0.25 -0.19 -0.55 8.46 8.06 2ec3A15 SER 17 HA 0.19 0.11 0.82 -0.75 4.49 4.85 2ec3A15 SER 17 HB2 0.16 0.06 0.02 -0.04 3.95 4.16 2ec3A15 SER 17 HB3 0.27 -0.06 -0.04 -0.04 3.93 4.07 2ec3A15 ARG 18 H 0.19 0.19 0.03 -0.55 8.46 8.31 2ec3A15 ARG 18 HA -0.11 0.10 0.54 -0.75 4.34 4.11 2ec3A15 ARG 18 HB2 -0.22 0.02 0.15 -0.04 1.90 1.80 2ec3A15 ARG 18 HB3 -0.56 -0.00 0.24 -0.04 1.80 1.44 2ec3A15 ARG 18 HG2 -0.13 -0.02 0.03 -0.04 1.67 1.51 2ec3A15 ARG 18 HG3 -0.04 -0.03 -0.07 -0.04 1.67 1.48 2ec3A15 ARG 18 HD2 -0.03 0.01 -0.00 -0.04 3.22 3.15 2ec3A15 ARG 18 HD3 -0.02 0.02 0.02 -0.04 3.22 3.20 2ec3A15 TRP 19 H 0.20 0.55 -0.69 -0.55 7.97 7.49 2ec3A15 TRP 19 HA 0.10 0.15 0.58 -0.75 4.62 4.70 2ec3A15 TRP 19 HB2 0.03 -0.02 -0.20 -0.04 3.23 3.00 2ec3A15 TRP 19 HB3 0.03 -0.00 0.02 -0.04 3.23 3.23 2ec3A15 TRP 19 HD1 0.03 -0.11 -0.32 -0.04 7.22 6.77 2ec3A15 TRP 19 HE1 0.02 -0.02 -0.07 -0.04 10.20 10.08 2ec3A15 TRP 19 HE3 0.02 0.10 -0.24 -0.04 7.59 7.42 2ec3A15 TRP 19 HZ2 0.01 -0.02 -0.01 -0.04 7.44 7.38 2ec3A15 TRP 19 HZ3 0.02 -0.04 -0.10 -0.04 7.13 6.97 2ec3A15 TRP 19 HH2 0.01 -0.01 -0.01 -0.04 7.19 7.14 2ec3A15 CYS 20 H 0.39 0.29 0.17 -0.55 8.50 8.80 2ec3A15 CYS 20 HA 0.36 0.25 0.96 -0.75 4.58 5.39 2ec3A15 CYS 20 HB2 0.56 -0.08 0.05 -0.04 2.97 3.46 2ec3A15 CYS 20 HB3 0.63 0.02 -0.11 -0.04 2.97 3.48 2ec3A15 HIS 21 H 0.34 0.27 0.10 -0.55 8.41 8.57 2ec3A15 HIS 21 HA -0.11 0.28 0.95 -0.75 4.63 5.00 2ec3A15 HIS 21 HB2 0.04 0.02 -0.10 -0.04 3.26 3.19 2ec3A15 HIS 21 HB3 0.07 0.04 0.07 -0.04 3.20 3.33 2ec3A15 HIS 21 HD2 0.01 0.05 -0.14 -0.04 6.97 6.83 2ec3A15 HIS 21 HE1 -0.14 0.09 -0.36 -0.04 7.75 7.29 2ec3A15 ASP 22 H -0.31 0.16 0.11 -0.55 8.40 7.81 2ec3A15 ASP 22 HA 0.12 0.25 0.94 -0.75 4.63 5.19 2ec3A15 ASP 22 HB2 -0.02 -0.04 0.05 -0.04 2.71 2.65 2ec3A15 ASP 22 HB3 0.12 0.04 -0.04 -0.04 2.70 2.78 2ec3A15 ASN 23 H -0.26 0.11 0.09 -0.55 8.53 7.93 2ec3A15 ASN 23 HA -0.11 0.27 0.93 -0.75 4.76 5.09 2ec3A15 ASN 23 HB2 -0.03 0.01 -0.01 -0.04 2.88 2.80 2ec3A15 ASN 23 HB3 -0.10 0.01 0.22 -0.04 2.79 2.88 2ec3A15 ASN 23 HD21 -0.00 0.00 0.03 -0.04 7.03 7.02 2ec3A15 ASN 23 HD22 -0.00 0.00 0.01 -0.04 7.74 7.71 2ec3A15 GLY 24 H -0.39 0.24 -0.17 -0.55 8.43 7.56 2ec3A15 GLY 24 HA2 -0.10 0.04 0.24 -0.51 4.01 3.68 2ec3A15 GLY 24 HA3 -0.10 0.07 0.31 -0.51 4.01 3.78 2ec3A15 VAL 25 H -0.63 -0.18 -0.78 -0.55 8.24 6.10 2ec3A15 VAL 25 HA -0.30 0.19 0.92 -0.75 4.13 4.19 2ec3A15 VAL 25 HB -0.63 -0.14 -0.01 -0.04 2.12 1.31 2ec3A15 VAL 25 HG13 -0.58 -0.03 -0.13 -0.04 0.97 0.19 2ec3A15 VAL 25 HG23 -0.19 0.08 -0.07 -0.04 0.95 0.73 2ec3A15 ASN 26 H -0.34 0.18 0.10 -0.55 8.53 7.93 2ec3A15 ASN 26 HA -0.28 0.24 0.79 -0.75 4.76 4.75 2ec3A15 ASN 26 HB2 -0.27 -0.01 0.10 -0.04 2.88 2.66 2ec3A15 ASN 26 HB3 -0.23 0.03 -0.06 -0.04 2.79 2.49 2ec3A15 ASN 26 HD21 -0.26 0.00 -0.00 -0.04 7.03 6.73 2ec3A15 ASN 26 HD22 -0.20 0.03 -0.08 -0.04 7.74 7.45 2ec3A15 TYR 27 H -0.18 0.40 0.25 -0.55 8.29 8.21 2ec3A15 TYR 27 HA 0.05 0.15 0.84 -0.75 4.56 4.85 2ec3A15 TYR 27 HB2 0.07 -0.06 -0.02 -0.04 3.06 3.02 2ec3A15 TYR 27 HB3 0.29 0.03 -0.08 -0.04 2.98 3.17 2ec3A15 TYR 27 HD2 -0.57 0.03 -0.12 -0.04 7.15 6.45 2ec3A15 TYR 27 HE2 -0.85 -0.09 -0.10 -0.04 6.85 5.77 2ec3A15 LYS 28 H 0.31 0.14 0.14 -0.55 8.42 8.45 2ec3A15 LYS 28 HA 0.15 0.13 0.64 -0.75 4.32 4.49 2ec3A15 LYS 28 HB2 0.18 -0.04 0.15 -0.04 1.87 2.12 2ec3A15 LYS 28 HB3 0.08 0.11 -0.00 -0.04 1.79 1.93 2ec3A15 LYS 28 HG2 0.29 0.04 0.04 -0.04 1.46 1.78 2ec3A15 LYS 28 HG3 0.47 -0.01 -0.04 -0.04 1.46 1.84 2ec3A15 LYS 28 HD2 0.18 -0.00 0.03 -0.04 1.69 1.85 2ec3A15 LYS 28 HD3 0.13 0.01 0.03 -0.04 1.68 1.81 2ec3A15 LYS 28 HE2 0.13 -0.00 0.01 -0.04 2.99 3.09 2ec3A15 LYS 28 HE3 0.22 0.01 0.01 -0.04 2.99 3.19 2ec3A15 ILE 29 H -0.18 0.18 0.16 -0.55 8.25 7.86 2ec3A15 ILE 29 HA 0.05 -0.02 0.21 -0.75 4.18 3.67 2ec3A15 ILE 29 HB -0.12 -0.04 0.14 -0.04 1.89 1.83 2ec3A15 ILE 29 HG12 -0.09 -0.03 -0.15 -0.04 1.49 1.18 2ec3A15 ILE 29 HG13 -0.31 0.06 0.07 -0.04 1.21 0.99 2ec3A15 ILE 29 HG23 -0.03 0.03 -0.08 -0.04 0.93 0.81 2ec3A15 ILE 29 HD13 -0.22 -0.01 0.04 -0.04 0.88 0.65 2ec3A15 GLY 30 H 0.08 0.41 0.28 -0.55 8.43 8.65 2ec3A15 GLY 30 HA2 0.02 0.01 0.46 -0.51 4.01 3.99 2ec3A15 GLY 30 HA3 0.02 0.10 0.87 -0.51 4.01 4.49 2ec3A15 GLU 31 H 0.11 0.56 -0.27 -0.55 8.60 8.47 2ec3A15 GLU 31 HA 0.08 0.02 0.39 -0.75 4.29 4.02 2ec3A15 GLU 31 HB2 0.27 0.13 0.17 -0.04 2.09 2.61 2ec3A15 GLU 31 HB3 0.25 -0.02 0.14 -0.04 1.99 2.32 2ec3A15 GLU 31 HG2 0.11 0.05 0.04 -0.04 2.34 2.50 2ec3A15 GLU 31 HG3 0.17 -0.10 0.11 -0.04 2.34 2.48 2ec3A15 LYS 32 H 0.10 0.17 0.25 -0.55 8.42 8.38 2ec3A15 LYS 32 HA -0.37 0.37 0.95 -0.75 4.32 4.51 2ec3A15 LYS 32 HB2 -0.11 -0.07 0.02 -0.04 1.87 1.67 2ec3A15 LYS 32 HB3 -0.29 -0.01 0.01 -0.04 1.79 1.45 2ec3A15 LYS 32 HG2 -0.17 -0.06 -0.11 -0.04 1.46 1.08 2ec3A15 LYS 32 HG3 -0.18 0.20 -0.13 -0.04 1.46 1.30 2ec3A15 LYS 32 HD2 -0.02 -0.19 -0.23 -0.04 1.69 1.21 2ec3A15 LYS 32 HD3 -0.06 -0.08 -0.06 -0.04 1.68 1.44 2ec3A15 LYS 32 HE2 -0.05 -0.10 -0.03 -0.04 2.99 2.76 2ec3A15 LYS 32 HE3 -0.05 0.16 0.04 -0.04 2.99 3.11 2ec3A15 TRP 33 H -0.84 0.43 0.32 -0.55 7.97 7.34 2ec3A15 TRP 33 HA -0.10 0.13 0.79 -0.75 4.62 4.69 2ec3A15 TRP 33 HB2 -0.09 0.01 0.15 -0.04 3.23 3.26 2ec3A15 TRP 33 HB3 -0.18 0.03 -0.13 -0.04 3.23 2.90 2ec3A15 TRP 33 HD1 -0.22 0.41 -0.20 -0.04 7.22 7.16 2ec3A15 TRP 33 HE1 -0.45 -0.01 -0.14 -0.04 10.20 9.56 2ec3A15 TRP 33 HE3 -0.51 -0.05 -0.35 -0.04 7.59 6.64 2ec3A15 TRP 33 HZ2 -1.09 0.00 -0.23 -0.04 7.44 6.09 2ec3A15 TRP 33 HZ3 -0.14 -0.02 -0.22 -0.04 7.13 6.71 2ec3A15 TRP 33 HH2 -0.20 -0.02 -0.24 -0.04 7.19 6.69 2ec3A15 ASP 34 H 0.17 0.11 0.19 -0.55 8.40 8.32 2ec3A15 ASP 34 HA -0.08 0.23 0.80 -0.75 4.63 4.83 2ec3A15 ASP 34 HB2 0.05 0.01 0.05 -0.04 2.71 2.77 2ec3A15 ASP 34 HB3 0.01 -0.02 0.11 -0.04 2.70 2.75 2ec3A15 ARG 35 H 0.00 0.16 0.34 -0.55 8.46 8.41 2ec3A15 ARG 35 HA 0.08 0.06 0.46 -0.75 4.34 4.19 2ec3A15 ARG 35 HB2 0.10 -0.08 0.16 -0.04 1.90 2.04 2ec3A15 ARG 35 HB3 0.18 0.12 -0.23 -0.04 1.80 1.82 2ec3A15 ARG 35 HG2 -0.08 0.13 -0.26 -0.04 1.67 1.42 2ec3A15 ARG 35 HG3 0.01 -0.04 -0.40 -0.04 1.67 1.20 2ec3A15 ARG 35 HD2 0.08 -0.06 -0.13 -0.04 3.22 3.07 2ec3A15 ARG 35 HD3 0.01 -0.07 -0.22 -0.04 3.22 2.91 2ec3A15 GLN 36 H 0.05 0.14 0.15 -0.55 8.47 8.26 2ec3A15 GLN 36 HA 0.02 0.17 0.66 -0.75 4.36 4.46 2ec3A15 GLN 36 HB2 0.03 -0.04 0.06 -0.04 2.15 2.16 2ec3A15 GLN 36 HB3 0.04 0.03 0.07 -0.04 2.02 2.11 2ec3A15 GLN 36 HG2 0.02 0.16 -0.18 -0.04 2.40 2.36 2ec3A15 GLN 36 HG3 0.02 0.02 -0.00 -0.04 2.39 2.38 2ec3A15 GLN 36 HE21 0.02 0.07 -0.05 -0.04 6.97 6.97 2ec3A15 GLN 36 HE22 0.02 -0.02 -0.03 -0.04 7.69 7.62 2ec3A15 GLY 37 H 0.02 0.27 -0.19 -0.55 8.43 7.98 2ec3A15 GLY 37 HA2 0.02 0.16 0.59 -0.51 4.01 4.27 2ec3A15 GLY 37 HA3 0.01 0.01 0.25 -0.51 4.01 3.78 2ec3A15 GLU 38 H 0.01 0.09 0.07 -0.55 8.60 8.23 2ec3A15 GLU 38 HA 0.02 0.24 0.70 -0.75 4.29 4.49 2ec3A15 GLU 38 HB2 0.01 -0.06 0.16 -0.04 2.09 2.15 2ec3A15 GLU 38 HB3 0.01 0.05 -0.01 -0.04 1.99 1.99 2ec3A15 GLU 38 HG2 0.01 0.02 0.01 -0.04 2.34 2.33 2ec3A15 GLU 38 HG3 0.01 0.05 0.02 -0.04 2.34 2.38 2ec3A15 ASN 39 H 0.01 0.05 0.05 -0.55 8.53 8.10 2ec3A15 ASN 39 HA 0.01 0.30 0.83 -0.75 4.76 5.14 2ec3A15 ASN 39 HB2 0.00 -0.05 0.19 -0.04 2.88 2.98 2ec3A15 ASN 39 HB3 0.00 0.07 0.18 -0.04 2.79 3.00 2ec3A15 ASN 39 HD21 0.00 0.09 -0.08 -0.04 7.03 7.00 2ec3A15 ASN 39 HD22 0.00 0.02 -0.08 -0.04 7.74 7.65 2ec3A15 GLY 40 H 0.01 0.27 -0.71 -0.55 8.43 7.45 2ec3A15 GLY 40 HA2 0.01 0.06 0.24 -0.51 4.01 3.81 2ec3A15 GLY 40 HA3 0.01 0.20 0.59 -0.51 4.01 4.30 2ec3A15 GLN 41 H 0.01 0.15 -0.73 -0.55 8.47 7.35 2ec3A15 GLN 41 HA 0.01 0.02 0.34 -0.75 4.36 3.98 2ec3A15 GLN 41 HB2 0.00 0.07 0.06 -0.04 2.15 2.24 2ec3A15 GLN 41 HB3 0.00 0.05 0.08 -0.04 2.02 2.10 2ec3A15 GLN 41 HG2 0.01 -0.33 0.01 -0.04 2.40 2.05 2ec3A15 GLN 41 HG3 0.01 0.15 -0.16 -0.04 2.39 2.34 2ec3A15 GLN 41 HE21 0.00 0.06 -0.04 -0.04 6.97 6.95 2ec3A15 GLN 41 HE22 -0.01 0.05 0.02 -0.04 7.69 7.72 2ec3A15 MET 42 H 0.01 0.03 0.21 -0.55 8.47 8.17 2ec3A15 MET 42 HA 0.01 0.35 0.67 -0.75 4.52 4.79 2ec3A15 MET 42 HB2 0.01 -0.09 0.10 -0.04 2.15 2.12 2ec3A15 MET 42 HB3 0.00 -0.02 0.11 -0.04 2.03 2.08 2ec3A15 MET 42 HG2 0.01 0.08 0.06 -0.04 2.63 2.74 2ec3A15 MET 42 HG3 0.01 -0.04 0.11 -0.04 2.56 2.60 2ec3A15 MET 42 HE3 0.01 0.00 0.00 -0.04 2.10 2.07 2ec3A15 MET 43 H -0.01 0.60 0.26 -0.55 8.47 8.77 2ec3A15 MET 43 HA -0.00 0.06 0.72 -0.75 4.52 4.55 2ec3A15 MET 43 HB2 -0.02 0.04 -0.32 -0.04 2.15 1.81 2ec3A15 MET 43 HB3 -0.02 0.01 -0.31 -0.04 2.03 1.67 2ec3A15 MET 43 HG2 0.01 0.11 -0.48 -0.04 2.63 2.22 2ec3A15 MET 43 HG3 0.01 0.07 -0.60 -0.04 2.56 2.00 2ec3A15 MET 43 HE3 0.00 -0.00 -0.38 -0.04 2.10 1.68 2ec3A15 SER 44 H -0.03 0.46 0.19 -0.55 8.46 8.52 2ec3A15 SER 44 HA -0.32 0.39 1.04 -0.75 4.49 4.85 2ec3A15 SER 44 HB2 -0.27 0.03 0.14 -0.04 3.95 3.80 2ec3A15 SER 44 HB3 -0.38 0.03 -0.04 -0.04 3.93 3.49 2ec3A15 CYS 45 H -0.94 0.50 0.29 -0.55 8.50 7.80 2ec3A15 CYS 45 HA -0.43 0.36 1.01 -0.75 4.58 4.77 2ec3A15 CYS 45 HB2 -2.20 -0.04 -0.01 -0.04 2.97 0.67 2ec3A15 CYS 45 HB3 -1.06 -0.01 -0.23 -0.04 2.97 1.63 2ec3A15 THR 46 H -0.29 0.66 0.28 -0.55 8.28 8.38 2ec3A15 THR 46 HA -0.38 0.34 1.04 -0.75 4.39 4.63 2ec3A15 THR 46 HB -0.09 -0.11 0.16 -0.04 4.32 4.23 2ec3A15 THR 46 HG23 -0.05 0.04 -0.09 -0.04 1.22 1.08 2ec3A15 CYS 47 H -0.04 0.55 0.07 -0.55 8.50 8.52 2ec3A15 CYS 47 HA 0.28 0.06 0.43 -0.75 4.58 4.59 2ec3A15 CYS 47 HB2 0.54 0.05 -0.11 -0.04 2.97 3.41 2ec3A15 CYS 47 HB3 0.21 -0.22 -0.02 -0.04 2.97 2.90 2ec3A15 LEU 48 H 0.16 0.37 0.28 -0.55 8.37 8.63 2ec3A15 LEU 48 HA 0.03 0.17 0.79 -0.75 4.35 4.58 2ec3A15 LEU 48 HB2 0.05 0.05 0.06 -0.04 1.64 1.76 2ec3A15 LEU 48 HB3 0.02 -0.05 -0.04 -0.04 1.64 1.54 2ec3A15 LEU 48 HG 0.06 0.18 0.04 -0.04 1.64 1.87 2ec3A15 LEU 48 HD13 0.02 -0.04 -0.13 -0.04 0.93 0.74 2ec3A15 LEU 48 HD23 0.01 0.00 -0.07 -0.04 0.89 0.79 2ec3A15 GLY 49 H 0.08 0.46 -0.03 -0.55 8.43 8.39 2ec3A15 GLY 49 HA2 0.04 0.09 0.19 -0.51 4.01 3.83 2ec3A15 GLY 49 HA3 0.01 0.19 0.91 -0.51 4.01 4.61 2ec3A15 ASN 50 H 0.00 0.28 0.03 -0.55 8.53 8.30 2ec3A15 ASN 50 HA -0.00 0.10 0.32 -0.75 4.76 4.42 2ec3A15 ASN 50 HB2 0.00 0.09 -0.07 -0.04 2.88 2.87 2ec3A15 ASN 50 HB3 -0.00 0.01 0.25 -0.04 2.79 3.00 2ec3A15 ASN 50 HD21 -0.01 -0.02 -0.07 -0.04 7.03 6.89 2ec3A15 ASN 50 HD22 -0.00 0.05 -0.08 -0.04 7.74 7.66 2ec3A15 GLY 51 H 0.00 0.11 -0.22 -0.55 8.43 7.78 2ec3A15 GLY 51 HA2 0.01 0.06 0.29 -0.51 4.01 3.86 2ec3A15 GLY 51 HA3 0.01 0.09 0.46 -0.51 4.01 4.06 2ec3A15 LYS 52 H 0.01 0.63 0.28 -0.55 8.42 8.78 2ec3A15 LYS 52 HA 0.02 -0.12 0.51 -0.75 4.32 3.97 2ec3A15 LYS 52 HB2 -0.00 -0.06 0.14 -0.04 1.87 1.91 2ec3A15 LYS 52 HB3 -0.00 0.02 0.14 -0.04 1.79 1.91 2ec3A15 LYS 52 HG2 -0.01 -0.13 0.19 -0.04 1.46 1.47 2ec3A15 LYS 52 HG3 -0.01 0.16 0.24 -0.04 1.46 1.80 2ec3A15 LYS 52 HD2 -0.03 0.03 0.09 -0.04 1.69 1.74 2ec3A15 LYS 52 HD3 -0.03 0.02 0.09 -0.04 1.68 1.72 2ec3A15 LYS 52 HE2 -0.03 -0.09 0.09 -0.04 2.99 2.92 2ec3A15 LYS 52 HE3 -0.03 0.03 0.07 -0.04 2.99 3.02 2ec3A15 GLY 53 H 0.03 0.36 -0.25 -0.55 8.43 8.03 2ec3A15 GLY 53 HA2 0.09 -0.14 0.24 -0.51 4.01 3.69 2ec3A15 GLY 53 HA3 0.14 0.30 0.82 -0.51 4.01 4.76 2ec3A15 GLU 54 H 0.01 0.02 0.07 -0.55 8.60 8.16 2ec3A15 GLU 54 HA -0.19 0.07 0.32 -0.75 4.29 3.73 2ec3A15 GLU 54 HB2 -0.06 0.00 0.12 -0.04 2.09 2.10 2ec3A15 GLU 54 HB3 -0.03 -0.04 0.02 -0.04 1.99 1.89 2ec3A15 GLU 54 HG2 -0.07 -0.01 -0.05 -0.04 2.34 2.18 2ec3A15 GLU 54 HG3 -0.11 0.05 -0.17 -0.04 2.34 2.07 2ec3A15 PHE 55 H -0.53 0.21 0.20 -0.55 8.34 7.66 2ec3A15 PHE 55 HA 0.01 0.13 0.87 -0.75 4.62 4.88 2ec3A15 PHE 55 HB2 -0.07 0.04 -0.25 -0.04 3.15 2.83 2ec3A15 PHE 55 HB3 0.16 0.02 -0.20 -0.04 3.06 3.01 2ec3A15 PHE 55 HD2 0.14 0.05 -0.37 -0.04 7.28 7.06 2ec3A15 PHE 55 HE2 0.16 0.04 -0.12 -0.04 7.38 7.41 2ec3A15 PHE 55 HZ 0.17 0.03 -0.06 -0.04 7.32 7.42 2ec3A15 LYS 56 H 0.09 0.39 0.24 -0.55 8.42 8.58 2ec3A15 LYS 56 HA 0.06 0.15 0.87 -0.75 4.32 4.64 2ec3A15 LYS 56 HB2 -0.00 0.02 0.14 -0.04 1.87 1.98 2ec3A15 LYS 56 HB3 0.00 0.04 -0.02 -0.04 1.79 1.77 2ec3A15 LYS 56 HG2 -0.00 0.03 -0.03 -0.04 1.46 1.42 2ec3A15 LYS 56 HG3 0.01 -0.08 -0.18 -0.04 1.46 1.17 2ec3A15 LYS 56 HD2 -0.00 -0.02 -0.06 -0.04 1.69 1.58 2ec3A15 LYS 56 HD3 -0.00 0.02 -0.01 -0.04 1.68 1.65 2ec3A15 LYS 56 HE2 -0.01 0.02 -0.04 -0.04 2.99 2.92 2ec3A15 LYS 56 HE3 -0.01 -0.00 -0.03 -0.04 2.99 2.90 2ec3A15 CYS 57 H 0.06 0.20 0.15 -0.55 8.50 8.36 2ec3A15 CYS 57 HA -0.09 0.45 1.05 -0.75 4.58 5.24 2ec3A15 CYS 57 HB2 0.06 -0.02 0.02 -0.04 2.97 2.99 2ec3A15 CYS 57 HB3 -0.04 0.01 -0.27 -0.04 2.97 2.63 2ec3A15 ASP 58 H -0.02 0.54 0.24 -0.55 8.40 8.61 2ec3A15 ASP 58 HA -0.00 0.19 0.90 -0.75 4.63 4.96 2ec3A15 ASP 58 HB2 0.01 -0.00 -0.02 -0.04 2.71 2.66 2ec3A15 ASP 58 HB3 -0.04 0.07 0.05 -0.04 2.70 2.75 2ec3A15 PRO 59 HA 0.02 0.11 0.55 -0.51 4.44 4.62 2ec3A15 PRO 59 HB2 -0.02 -0.02 0.03 -0.04 2.28 2.23 2ec3A15 PRO 59 HB3 -0.01 0.03 0.11 -0.04 2.02 2.11 2ec3A15 PRO 59 HG2 -0.05 0.06 0.14 -0.04 2.03 2.14 2ec3A15 PRO 59 HG3 -0.02 0.04 0.10 -0.04 2.03 2.10 2ec3A15 PRO 59 HD2 -0.03 0.12 0.24 -0.04 3.68 3.96 2ec3A15 PRO 59 HD3 -0.01 0.15 0.19 -0.04 3.65 3.94 2ec3A15 HIS 60 H 0.10 0.20 0.16 -0.55 8.41 8.33 2ec3A15 HIS 60 HA -0.03 0.27 0.82 -0.75 4.63 4.94 2ec3A15 HIS 60 HB2 -0.04 -0.04 0.04 -0.04 3.26 3.17 2ec3A15 HIS 60 HB3 -0.03 -0.02 0.13 -0.04 3.20 3.24 2ec3A15 HIS 60 HD2 -0.07 0.18 -0.19 -0.04 6.97 6.84 2ec3A15 HIS 60 HE1 -0.04 -0.01 -0.04 -0.04 7.75 7.62 2ec3A15 GLU 61 H 0.01 0.04 -0.19 -0.55 8.60 7.92 2ec3A15 GLU 61 HA 0.02 -0.06 0.34 -0.75 4.29 3.84 2ec3A15 GLU 61 HB2 -0.00 -0.04 0.08 -0.04 2.09 2.09 2ec3A15 GLU 61 HB3 -0.01 0.03 0.04 -0.04 1.99 2.00 2ec3A15 GLU 61 HG2 0.00 0.14 -0.44 -0.04 2.34 2.00 2ec3A15 GLU 61 HG3 0.00 -0.04 -0.03 -0.04 2.34 2.23 2ec3A15 ALA 62 H 0.02 -0.00 0.21 -0.55 8.40 8.08 2ec3A15 ALA 62 HA 0.03 0.06 0.45 -0.75 4.34 4.12 2ec3A15 ALA 62 HB3 0.02 -0.02 0.16 -0.04 1.41 1.53 2ec3A15 THR 63 H 0.01 0.26 0.29 -0.55 8.28 8.30 2ec3A15 THR 63 HA 0.02 0.01 0.52 -0.75 4.39 4.18 2ec3A15 THR 63 HB 0.00 0.08 -0.30 -0.04 4.32 4.06 2ec3A15 THR 63 HG23 -0.00 0.06 -0.16 -0.04 1.22 1.07 2ec3A15 CYS 64 H 0.04 0.17 0.17 -0.55 8.50 8.34 2ec3A15 CYS 64 HA 0.05 0.22 0.99 -0.75 4.58 5.08 2ec3A15 CYS 64 HB2 0.02 0.03 0.06 -0.04 2.97 3.05 2ec3A15 CYS 64 HB3 0.02 0.01 -0.05 -0.04 2.97 2.91 2ec3A15 TYR 65 H 0.09 0.28 0.21 -0.55 8.29 8.32 2ec3A15 TYR 65 HA -0.01 0.11 0.61 -0.75 4.56 4.52 2ec3A15 TYR 65 HB2 -0.01 0.09 -0.24 -0.04 3.06 2.86 2ec3A15 TYR 65 HB3 -0.01 0.00 -0.13 -0.04 2.98 2.79 2ec3A15 TYR 65 HD2 -0.01 0.01 -0.09 -0.04 7.15 7.02 2ec3A15 TYR 65 HE2 -0.01 -0.04 0.01 -0.04 6.85 6.78 2ec3A15 ASP 66 H -1.33 0.18 0.13 -0.55 8.40 6.83 2ec3A15 ASP 66 HA -0.20 0.18 0.98 -0.75 4.63 4.84 2ec3A15 ASP 66 HB2 -0.22 0.00 0.01 -0.04 2.71 2.46 2ec3A15 ASP 66 HB3 -0.43 -0.01 0.16 -0.04 2.70 2.37 2ec3A15 ASP 67 H -0.09 0.31 0.20 -0.55 8.40 8.26 2ec3A15 ASP 67 HA -0.03 0.11 0.57 -0.75 4.63 4.52 2ec3A15 ASP 67 HB2 0.09 -0.09 0.10 -0.04 2.71 2.77 2ec3A15 ASP 67 HB3 0.24 0.07 -0.21 -0.04 2.70 2.75 2ec3A15 GLY 68 H 0.02 0.11 0.05 -0.55 8.43 8.06 2ec3A15 GLY 68 HA2 -0.01 0.27 0.78 -0.51 4.01 4.54 2ec3A15 GLY 68 HA3 -0.00 0.06 0.16 -0.51 4.01 3.72