============================================================================= 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 -14.092 20.977 -16.208 -99.200 -91.000 PHE 12 1.000 -11.432 15.705 -13.665 -99.200 -91.000 TRP 19 1.040 -12.332 6.009 7.497 -99.200 -91.000 TRP6 19 1.020 -13.333 4.056 8.363 -99.200 -91.000 HIS 21 0.900 -15.787 4.238 -2.716 -99.200 -91.000 TYR 27 0.840 -10.948 -1.799 2.683 -99.200 -91.000 TRP 33 1.040 -8.917 -3.761 0.024 -99.200 -91.000 TRP6 33 1.020 -7.669 -1.827 0.537 -99.200 -91.000 PHE 55 1.000 -6.866 2.530 -3.626 -99.200 -91.000 HIS 60 0.900 1.413 -9.137 -0.465 -99.200 -91.000 TYR 65 0.840 1.584 -26.117 -0.476 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ec3A9 GLY 1 HA2 -0.01 -0.05 0.16 -0.51 4.01 3.59 2ec3A9 GLY 1 HA3 -0.01 -0.02 0.20 -0.51 4.01 3.66 2ec3A9 SER 2 H -0.01 0.07 0.12 -0.55 8.46 8.10 2ec3A9 SER 2 HA -0.00 0.22 0.93 -0.75 4.49 4.88 2ec3A9 SER 2 HB2 -0.00 -0.04 0.07 -0.04 3.95 3.94 2ec3A9 SER 2 HB3 -0.00 0.07 0.13 -0.04 3.93 4.09 2ec3A9 SER 3 H -0.00 0.11 0.17 -0.55 8.46 8.20 2ec3A9 SER 3 HA 0.00 0.26 0.86 -0.75 4.49 4.86 2ec3A9 SER 3 HB2 0.00 -0.02 0.10 -0.04 3.95 3.99 2ec3A9 SER 3 HB3 -0.00 0.04 0.01 -0.04 3.93 3.93 2ec3A9 GLY 4 H 0.00 0.23 0.01 -0.55 8.43 8.12 2ec3A9 GLY 4 HA2 0.00 0.00 0.33 -0.51 4.01 3.83 2ec3A9 GLY 4 HA3 0.01 0.19 0.86 -0.51 4.01 4.56 2ec3A9 SER 5 H 0.01 0.16 -0.17 -0.55 8.46 7.91 2ec3A9 SER 5 HA 0.01 -0.02 0.38 -0.75 4.49 4.11 2ec3A9 SER 5 HB2 0.01 0.07 -0.02 -0.04 3.95 3.98 2ec3A9 SER 5 HB3 0.02 0.03 -0.07 -0.04 3.93 3.87 2ec3A9 SER 6 H 0.01 0.05 0.17 -0.55 8.46 8.15 2ec3A9 SER 6 HA 0.01 0.15 0.52 -0.75 4.49 4.41 2ec3A9 SER 6 HB2 0.01 0.04 0.13 -0.04 3.95 4.09 2ec3A9 SER 6 HB3 0.01 -0.02 0.03 -0.04 3.93 3.91 2ec3A9 GLY 7 H 0.01 0.16 0.08 -0.55 8.43 8.13 2ec3A9 GLY 7 HA2 0.01 0.01 0.39 -0.51 4.01 3.90 2ec3A9 GLY 7 HA3 0.01 0.10 0.66 -0.51 4.01 4.27 2ec3A9 GLY 8 H 0.01 0.29 -0.18 -0.55 8.43 8.00 2ec3A9 GLY 8 HA2 0.01 0.15 0.62 -0.51 4.01 4.28 2ec3A9 GLY 8 HA3 0.02 -0.03 0.32 -0.51 4.01 3.80 2ec3A9 SER 9 H 0.03 0.22 0.18 -0.55 8.46 8.34 2ec3A9 SER 9 HA 0.02 0.10 0.50 -0.75 4.49 4.36 2ec3A9 SER 9 HB2 0.01 0.16 -0.20 -0.04 3.95 3.88 2ec3A9 SER 9 HB3 0.02 -0.03 -0.09 -0.04 3.93 3.78 2ec3A9 GLY 10 H 0.04 0.21 0.14 -0.55 8.43 8.27 2ec3A9 GLY 10 HA2 0.11 0.19 0.95 -0.51 4.01 4.75 2ec3A9 GLY 10 HA3 0.07 -0.02 0.28 -0.51 4.01 3.83 2ec3A9 HIS 11 H 0.08 0.01 0.15 -0.55 8.41 8.11 2ec3A9 HIS 11 HA -0.17 0.28 0.85 -0.75 4.63 4.83 2ec3A9 HIS 11 HB2 -0.71 -0.13 0.18 -0.04 3.26 2.56 2ec3A9 HIS 11 HB3 -0.57 0.07 0.02 -0.04 3.20 2.68 2ec3A9 HIS 11 HD2 -0.23 0.01 -0.00 -0.04 6.97 6.70 2ec3A9 HIS 11 HE1 -0.05 0.03 -0.08 -0.04 7.75 7.61 2ec3A9 PHE 12 H -0.15 -0.02 0.16 -0.55 8.34 7.78 2ec3A9 PHE 12 HA 0.04 0.21 0.55 -0.75 4.62 4.66 2ec3A9 PHE 12 HB2 0.02 -0.12 0.15 -0.04 3.15 3.15 2ec3A9 PHE 12 HB3 0.02 0.07 0.05 -0.04 3.06 3.15 2ec3A9 PHE 12 HD2 0.02 0.00 0.06 -0.04 7.28 7.32 2ec3A9 PHE 12 HE2 -0.01 0.03 0.02 -0.04 7.38 7.38 2ec3A9 PHE 12 HZ 0.01 0.03 0.01 -0.04 7.32 7.33 2ec3A9 ARG 13 H 0.20 -0.05 0.02 -0.55 8.46 8.08 2ec3A9 ARG 13 HA 0.08 -0.00 0.26 -0.75 4.34 3.93 2ec3A9 ARG 13 HB2 0.05 0.26 -0.14 -0.04 1.90 2.03 2ec3A9 ARG 13 HB3 0.04 0.01 0.08 -0.04 1.80 1.89 2ec3A9 ARG 13 HG2 0.05 -0.08 -0.11 -0.04 1.67 1.49 2ec3A9 ARG 13 HG3 0.05 -0.06 -0.76 -0.04 1.67 0.87 2ec3A9 ARG 13 HD2 0.02 -0.01 -0.06 -0.04 3.22 3.13 2ec3A9 ARG 13 HD3 0.02 -0.02 -0.08 -0.04 3.22 3.10 2ec3A9 CYS 14 H 0.12 -0.10 -0.19 -0.55 8.50 7.79 2ec3A9 CYS 14 HA 0.05 0.09 0.30 -0.75 4.58 4.27 2ec3A9 CYS 14 HB2 0.03 -0.07 0.02 -0.04 2.97 2.91 2ec3A9 CYS 14 HB3 0.02 0.10 -0.05 -0.04 2.97 3.00 2ec3A9 ASP 15 H 0.03 0.11 0.17 -0.55 8.40 8.15 2ec3A9 ASP 15 HA 0.03 0.11 0.77 -0.75 4.63 4.78 2ec3A9 ASP 15 HB2 0.02 -0.01 0.04 -0.04 2.71 2.71 2ec3A9 ASP 15 HB3 0.02 0.02 0.06 -0.04 2.70 2.76 2ec3A9 SER 16 H 0.03 0.11 0.14 -0.55 8.46 8.19 2ec3A9 SER 16 HA 0.04 0.07 0.48 -0.75 4.49 4.33 2ec3A9 SER 16 HB2 0.03 -0.02 0.11 -0.04 3.95 4.03 2ec3A9 SER 16 HB3 0.04 0.03 -0.00 -0.04 3.93 3.95 2ec3A9 SER 17 H 0.07 0.23 0.16 -0.55 8.46 8.37 2ec3A9 SER 17 HA 0.07 -0.00 0.58 -0.75 4.49 4.39 2ec3A9 SER 17 HB2 0.11 -0.04 -0.10 -0.04 3.95 3.88 2ec3A9 SER 17 HB3 0.06 0.08 -0.20 -0.04 3.93 3.83 2ec3A9 ARG 18 H 0.15 0.11 0.08 -0.55 8.46 8.25 2ec3A9 ARG 18 HA 0.13 0.03 0.36 -0.75 4.34 4.11 2ec3A9 ARG 18 HB2 0.17 0.00 0.12 -0.04 1.90 2.15 2ec3A9 ARG 18 HB3 0.41 -0.02 0.08 -0.04 1.80 2.22 2ec3A9 ARG 18 HG2 0.09 -0.02 -0.07 -0.04 1.67 1.62 2ec3A9 ARG 18 HG3 0.09 0.00 0.04 -0.04 1.67 1.77 2ec3A9 ARG 18 HD2 0.16 -0.01 0.02 -0.04 3.22 3.34 2ec3A9 ARG 18 HD3 0.07 0.02 0.01 -0.04 3.22 3.28 2ec3A9 TRP 19 H 0.56 -0.04 -0.09 -0.55 7.97 7.85 2ec3A9 TRP 19 HA 0.03 0.08 0.39 -0.75 4.62 4.37 2ec3A9 TRP 19 HB2 -0.02 -0.06 -0.03 -0.04 3.23 3.08 2ec3A9 TRP 19 HB3 -0.06 0.05 0.07 -0.04 3.23 3.26 2ec3A9 TRP 19 HD1 0.01 -0.17 0.02 -0.04 7.22 7.04 2ec3A9 TRP 19 HE1 0.00 -0.01 -0.01 -0.04 10.20 10.13 2ec3A9 TRP 19 HE3 -0.13 -0.13 -0.47 -0.04 7.59 6.82 2ec3A9 TRP 19 HZ2 -0.01 -0.01 -0.04 -0.04 7.44 7.34 2ec3A9 TRP 19 HZ3 -0.10 0.16 -0.07 -0.04 7.13 7.07 2ec3A9 TRP 19 HH2 -0.03 -0.01 -0.05 -0.04 7.19 7.06 2ec3A9 CYS 20 H 0.15 0.16 0.17 -0.55 8.50 8.44 2ec3A9 CYS 20 HA 0.19 0.29 0.80 -0.75 4.58 5.11 2ec3A9 CYS 20 HB2 -0.03 -0.15 0.00 -0.04 2.97 2.75 2ec3A9 CYS 20 HB3 -0.07 0.02 -0.04 -0.04 2.97 2.84 2ec3A9 HIS 21 H 0.16 0.24 0.12 -0.55 8.41 8.38 2ec3A9 HIS 21 HA -0.10 0.29 0.97 -0.75 4.63 5.04 2ec3A9 HIS 21 HB2 0.03 0.07 -0.11 -0.04 3.26 3.21 2ec3A9 HIS 21 HB3 0.05 -0.01 0.12 -0.04 3.20 3.32 2ec3A9 HIS 21 HD2 -0.02 0.04 -0.09 -0.04 6.97 6.85 2ec3A9 HIS 21 HE1 -0.02 -0.06 -0.05 -0.04 7.75 7.58 2ec3A9 ASP 22 H -0.32 0.41 0.09 -0.55 8.40 8.03 2ec3A9 ASP 22 HA 0.07 0.03 0.52 -0.75 4.63 4.49 2ec3A9 ASP 22 HB2 -0.36 -0.01 -0.21 -0.04 2.71 2.10 2ec3A9 ASP 22 HB3 0.00 0.00 -0.09 -0.04 2.70 2.57 2ec3A9 ASN 23 H 0.05 0.18 0.12 -0.55 8.53 8.33 2ec3A9 ASN 23 HA 0.02 0.05 0.33 -0.75 4.76 4.40 2ec3A9 ASN 23 HB2 0.06 -0.04 -0.07 -0.04 2.88 2.78 2ec3A9 ASN 23 HB3 -0.01 0.26 0.08 -0.04 2.79 3.07 2ec3A9 ASN 23 HD21 0.00 0.04 0.07 -0.04 7.03 7.11 2ec3A9 ASN 23 HD22 0.02 -0.01 0.05 -0.04 7.74 7.76 2ec3A9 GLY 24 H -0.08 0.01 -0.17 -0.55 8.43 7.64 2ec3A9 GLY 24 HA2 -0.24 0.00 0.22 -0.51 4.01 3.49 2ec3A9 GLY 24 HA3 -0.10 0.07 0.35 -0.51 4.01 3.83 2ec3A9 VAL 25 H -0.38 0.02 -0.45 -0.55 8.24 6.88 2ec3A9 VAL 25 HA -0.35 0.16 0.88 -0.75 4.13 4.07 2ec3A9 VAL 25 HB -0.55 0.12 -0.02 -0.04 2.12 1.63 2ec3A9 VAL 25 HG13 -0.87 -0.02 -0.16 -0.04 0.97 -0.12 2ec3A9 VAL 25 HG23 -0.16 0.03 -0.26 -0.04 0.95 0.52 2ec3A9 ASN 26 H -0.38 0.19 0.09 -0.55 8.53 7.89 2ec3A9 ASN 26 HA -0.23 0.51 1.06 -0.75 4.76 5.35 2ec3A9 ASN 26 HB2 0.09 -0.04 0.11 -0.04 2.88 2.99 2ec3A9 ASN 26 HB3 0.21 0.02 0.01 -0.04 2.79 2.99 2ec3A9 ASN 26 HD21 -0.19 0.25 -0.18 -0.04 7.03 6.87 2ec3A9 ASN 26 HD22 -0.27 -0.05 -0.25 -0.04 7.74 7.14 2ec3A9 TYR 27 H -0.14 0.22 0.14 -0.55 8.29 7.95 2ec3A9 TYR 27 HA -0.17 0.20 0.84 -0.75 4.56 4.68 2ec3A9 TYR 27 HB2 -0.25 0.01 -0.09 -0.04 3.06 2.70 2ec3A9 TYR 27 HB3 -0.12 -0.03 0.03 -0.04 2.98 2.82 2ec3A9 TYR 27 HD2 -0.51 0.01 -0.14 -0.04 7.15 6.46 2ec3A9 TYR 27 HE2 -0.85 0.02 -0.15 -0.04 6.85 5.83 2ec3A9 LYS 28 H -0.24 0.11 0.15 -0.55 8.42 7.89 2ec3A9 LYS 28 HA -1.23 0.16 0.72 -0.75 4.32 3.22 2ec3A9 LYS 28 HB2 -0.33 -0.02 0.10 -0.04 1.87 1.57 2ec3A9 LYS 28 HB3 -0.34 0.10 -0.01 -0.04 1.79 1.49 2ec3A9 LYS 28 HG2 -1.38 0.01 -0.09 -0.04 1.46 -0.04 2ec3A9 LYS 28 HG3 -0.34 0.03 0.01 -0.04 1.46 1.12 2ec3A9 LYS 28 HD2 -0.96 -0.06 0.08 -0.04 1.69 0.71 2ec3A9 LYS 28 HD3 -0.38 0.02 -0.01 -0.04 1.68 1.26 2ec3A9 LYS 28 HE2 -0.18 0.04 0.02 -0.04 2.99 2.83 2ec3A9 LYS 28 HE3 -0.07 -0.00 0.03 -0.04 2.99 2.90 2ec3A9 ILE 29 H -0.35 0.11 0.08 -0.55 8.25 7.55 2ec3A9 ILE 29 HA -0.05 0.06 0.27 -0.75 4.18 3.70 2ec3A9 ILE 29 HB -0.07 -0.06 0.19 -0.04 1.89 1.90 2ec3A9 ILE 29 HG12 -0.14 -0.12 0.01 -0.04 1.49 1.21 2ec3A9 ILE 29 HG13 -0.02 -0.01 0.03 -0.04 1.21 1.17 2ec3A9 ILE 29 HG23 -0.01 0.05 -0.09 -0.04 0.93 0.85 2ec3A9 ILE 29 HD13 0.02 0.09 -0.10 -0.04 0.88 0.84 2ec3A9 GLY 30 H 0.01 0.33 0.38 -0.55 8.43 8.60 2ec3A9 GLY 30 HA2 0.01 0.03 0.45 -0.51 4.01 3.99 2ec3A9 GLY 30 HA3 -0.02 0.11 0.92 -0.51 4.01 4.50 2ec3A9 GLU 31 H -0.03 0.30 -0.25 -0.55 8.60 8.08 2ec3A9 GLU 31 HA 0.01 0.05 0.39 -0.75 4.29 3.99 2ec3A9 GLU 31 HB2 0.00 0.07 0.19 -0.04 2.09 2.31 2ec3A9 GLU 31 HB3 0.11 0.06 0.16 -0.04 1.99 2.28 2ec3A9 GLU 31 HG2 0.00 0.05 0.08 -0.04 2.34 2.43 2ec3A9 GLU 31 HG3 -0.07 0.00 0.01 -0.04 2.34 2.23 2ec3A9 LYS 32 H 0.07 0.16 0.25 -0.55 8.42 8.35 2ec3A9 LYS 32 HA -0.02 0.16 0.82 -0.75 4.32 4.53 2ec3A9 LYS 32 HB2 -0.06 -0.08 0.05 -0.04 1.87 1.74 2ec3A9 LYS 32 HB3 -0.24 0.08 0.25 -0.04 1.79 1.84 2ec3A9 LYS 32 HG2 -0.12 -0.04 0.00 -0.04 1.46 1.26 2ec3A9 LYS 32 HG3 -0.09 0.13 -0.03 -0.04 1.46 1.42 2ec3A9 LYS 32 HD2 -0.01 0.00 -0.18 -0.04 1.69 1.46 2ec3A9 LYS 32 HD3 -0.03 -0.08 -0.03 -0.04 1.68 1.50 2ec3A9 LYS 32 HE2 -0.04 -0.00 -0.00 -0.04 2.99 2.91 2ec3A9 LYS 32 HE3 -0.02 0.02 0.01 -0.04 2.99 2.96 2ec3A9 TRP 33 H -0.56 0.38 0.28 -0.55 7.97 7.52 2ec3A9 TRP 33 HA -0.11 0.10 0.53 -0.75 4.62 4.38 2ec3A9 TRP 33 HB2 -0.03 -0.01 0.13 -0.04 3.23 3.28 2ec3A9 TRP 33 HB3 -0.54 0.10 -0.24 -0.04 3.23 2.50 2ec3A9 TRP 33 HD1 -0.05 0.25 -0.33 -0.04 7.22 7.04 2ec3A9 TRP 33 HE1 -0.14 -0.02 -0.26 -0.04 10.20 9.73 2ec3A9 TRP 33 HE3 -0.88 -0.09 -0.51 -0.04 7.59 6.07 2ec3A9 TRP 33 HZ2 -0.54 0.02 -0.23 -0.04 7.44 6.64 2ec3A9 TRP 33 HZ3 -0.30 0.03 -0.29 -0.04 7.13 6.53 2ec3A9 TRP 33 HH2 -0.22 0.02 -0.29 -0.04 7.19 6.66 2ec3A9 ASP 34 H 0.23 0.18 0.19 -0.55 8.40 8.45 2ec3A9 ASP 34 HA -0.18 0.44 1.15 -0.75 4.63 5.28 2ec3A9 ASP 34 HB2 -0.01 0.03 0.08 -0.04 2.71 2.76 2ec3A9 ASP 34 HB3 -0.03 -0.01 0.01 -0.04 2.70 2.64 2ec3A9 ARG 35 H -0.08 0.43 0.28 -0.55 8.46 8.54 2ec3A9 ARG 35 HA 0.13 0.19 0.82 -0.75 4.34 4.73 2ec3A9 ARG 35 HB2 0.14 -0.04 0.09 -0.04 1.90 2.06 2ec3A9 ARG 35 HB3 0.20 -0.00 -0.25 -0.04 1.80 1.70 2ec3A9 ARG 35 HG2 -0.10 -0.08 -0.22 -0.04 1.67 1.24 2ec3A9 ARG 35 HG3 0.02 0.24 -0.39 -0.04 1.67 1.50 2ec3A9 ARG 35 HD2 0.08 -0.06 -0.17 -0.04 3.22 3.03 2ec3A9 ARG 35 HD3 0.03 0.00 -0.16 -0.04 3.22 3.05 2ec3A9 GLN 36 H 0.07 0.11 0.13 -0.55 8.47 8.23 2ec3A9 GLN 36 HA 0.03 0.17 0.57 -0.75 4.36 4.38 2ec3A9 GLN 36 HB2 0.04 -0.02 0.08 -0.04 2.15 2.21 2ec3A9 GLN 36 HB3 0.04 0.05 0.02 -0.04 2.02 2.09 2ec3A9 GLN 36 HG2 0.03 0.01 -0.21 -0.04 2.40 2.19 2ec3A9 GLN 36 HG3 0.02 0.04 0.00 -0.04 2.39 2.41 2ec3A9 GLN 36 HE21 0.02 -0.08 -0.07 -0.04 6.97 6.80 2ec3A9 GLN 36 HE22 0.02 0.02 -0.05 -0.04 7.69 7.64 2ec3A9 GLY 37 H 0.01 0.23 -0.05 -0.55 8.43 8.08 2ec3A9 GLY 37 HA2 0.01 0.16 0.59 -0.51 4.01 4.26 2ec3A9 GLY 37 HA3 0.01 -0.05 0.30 -0.51 4.01 3.76 2ec3A9 GLU 38 H 0.01 0.01 0.12 -0.55 8.60 8.20 2ec3A9 GLU 38 HA 0.02 0.29 0.89 -0.75 4.29 4.74 2ec3A9 GLU 38 HB2 0.01 0.05 0.03 -0.04 2.09 2.14 2ec3A9 GLU 38 HB3 0.01 0.06 0.01 -0.04 1.99 2.02 2ec3A9 GLU 38 HG2 0.01 -0.05 0.11 -0.04 2.34 2.36 2ec3A9 GLU 38 HG3 0.01 -0.01 0.02 -0.04 2.34 2.32 2ec3A9 ASN 39 H 0.01 -0.04 0.10 -0.55 8.53 8.05 2ec3A9 ASN 39 HA 0.01 0.30 0.85 -0.75 4.76 5.17 2ec3A9 ASN 39 HB2 0.00 -0.05 0.12 -0.04 2.88 2.91 2ec3A9 ASN 39 HB3 0.00 0.05 0.24 -0.04 2.79 3.03 2ec3A9 ASN 39 HD21 0.00 -0.07 -0.08 -0.04 7.03 6.85 2ec3A9 ASN 39 HD22 0.01 0.05 -0.08 -0.04 7.74 7.68 2ec3A9 GLY 40 H 0.01 0.16 -0.29 -0.55 8.43 7.77 2ec3A9 GLY 40 HA2 0.01 0.06 0.29 -0.51 4.01 3.86 2ec3A9 GLY 40 HA3 0.01 0.26 0.80 -0.51 4.01 4.57 2ec3A9 GLN 41 H 0.01 0.05 -0.41 -0.55 8.47 7.57 2ec3A9 GLN 41 HA 0.00 0.05 0.35 -0.75 4.36 4.01 2ec3A9 GLN 41 HB2 0.00 -0.25 0.10 -0.04 2.15 1.95 2ec3A9 GLN 41 HB3 0.00 0.18 -0.01 -0.04 2.02 2.15 2ec3A9 GLN 41 HG2 -0.00 0.04 0.04 -0.04 2.40 2.43 2ec3A9 GLN 41 HG3 -0.00 0.07 0.06 -0.04 2.39 2.48 2ec3A9 GLN 41 HE21 -0.00 0.02 -0.02 -0.04 6.97 6.93 2ec3A9 GLN 41 HE22 0.00 0.16 0.00 -0.04 7.69 7.81 2ec3A9 MET 42 H -0.00 0.06 0.21 -0.55 8.47 8.19 2ec3A9 MET 42 HA -0.01 0.32 0.78 -0.75 4.52 4.85 2ec3A9 MET 42 HB2 -0.02 0.04 0.11 -0.04 2.15 2.24 2ec3A9 MET 42 HB3 -0.00 -0.02 0.13 -0.04 2.03 2.11 2ec3A9 MET 42 HG2 -0.00 -0.07 0.10 -0.04 2.63 2.62 2ec3A9 MET 42 HG3 -0.03 0.02 -0.15 -0.04 2.56 2.35 2ec3A9 MET 42 HE3 -0.05 -0.00 -0.09 -0.04 2.10 1.91 2ec3A9 MET 43 H -0.05 0.59 0.28 -0.55 8.47 8.74 2ec3A9 MET 43 HA -0.07 0.14 0.90 -0.75 4.52 4.73 2ec3A9 MET 43 HB2 -0.07 -0.02 -0.21 -0.04 2.15 1.81 2ec3A9 MET 43 HB3 -0.09 0.02 -0.22 -0.04 2.03 1.70 2ec3A9 MET 43 HG2 -0.02 -0.02 -0.28 -0.04 2.63 2.26 2ec3A9 MET 43 HG3 -0.01 0.05 -0.49 -0.04 2.56 2.06 2ec3A9 MET 43 HE3 -0.01 -0.00 -0.36 -0.04 2.10 1.69 2ec3A9 SER 44 H -0.23 0.43 0.20 -0.55 8.46 8.31 2ec3A9 SER 44 HA -0.44 0.30 1.14 -0.75 4.49 4.74 2ec3A9 SER 44 HB2 -0.47 -0.03 -0.01 -0.04 3.95 3.39 2ec3A9 SER 44 HB3 -1.04 0.03 0.18 -0.04 3.93 3.05 2ec3A9 CYS 45 H -0.90 0.38 0.26 -0.55 8.50 7.70 2ec3A9 CYS 45 HA -0.41 0.36 1.11 -0.75 4.58 4.88 2ec3A9 CYS 45 HB2 -0.84 -0.04 -0.17 -0.04 2.97 1.87 2ec3A9 CYS 45 HB3 -2.56 -0.02 -0.18 -0.04 2.97 0.17 2ec3A9 THR 46 H -0.23 0.31 0.20 -0.55 8.28 8.01 2ec3A9 THR 46 HA -0.18 0.29 0.99 -0.75 4.39 4.73 2ec3A9 THR 46 HB -0.05 -0.08 0.11 -0.04 4.32 4.25 2ec3A9 THR 46 HG23 -0.01 0.02 -0.10 -0.04 1.22 1.09 2ec3A9 CYS 47 H 0.15 0.68 0.11 -0.55 8.50 8.89 2ec3A9 CYS 47 HA 0.30 0.14 0.71 -0.75 4.58 4.97 2ec3A9 CYS 47 HB2 0.34 -0.02 -0.04 -0.04 2.97 3.20 2ec3A9 CYS 47 HB3 0.11 -0.08 0.20 -0.04 2.97 3.16 2ec3A9 LEU 48 H 0.14 0.31 0.22 -0.55 8.37 8.50 2ec3A9 LEU 48 HA 0.04 0.15 0.57 -0.75 4.35 4.36 2ec3A9 LEU 48 HB2 0.05 -0.13 -0.02 -0.04 1.64 1.50 2ec3A9 LEU 48 HB3 0.03 0.03 -0.06 -0.04 1.64 1.60 2ec3A9 LEU 48 HG 0.06 0.11 0.00 -0.04 1.64 1.77 2ec3A9 LEU 48 HD13 0.02 -0.02 -0.08 -0.04 0.93 0.81 2ec3A9 LEU 48 HD23 0.02 0.01 -0.10 -0.04 0.89 0.78 2ec3A9 GLY 49 H 0.09 0.19 -0.02 -0.55 8.43 8.14 2ec3A9 GLY 49 HA2 0.08 0.04 0.25 -0.51 4.01 3.87 2ec3A9 GLY 49 HA3 0.04 0.24 0.81 -0.51 4.01 4.59 2ec3A9 ASN 50 H 0.06 -0.00 0.06 -0.55 8.53 8.10 2ec3A9 ASN 50 HA 0.03 0.27 0.90 -0.75 4.76 5.20 2ec3A9 ASN 50 HB2 0.01 -0.07 0.17 -0.04 2.88 2.95 2ec3A9 ASN 50 HB3 0.01 0.06 0.06 -0.04 2.79 2.87 2ec3A9 ASN 50 HD21 0.00 -0.03 -0.06 -0.04 7.03 6.91 2ec3A9 ASN 50 HD22 0.01 0.06 -0.13 -0.04 7.74 7.64 2ec3A9 GLY 51 H 0.04 0.30 -0.01 -0.55 8.43 8.21 2ec3A9 GLY 51 HA2 0.03 0.08 0.36 -0.51 4.01 3.96 2ec3A9 GLY 51 HA3 0.02 0.17 0.89 -0.51 4.01 4.58 2ec3A9 LYS 52 H 0.04 0.22 0.06 -0.55 8.42 8.19 2ec3A9 LYS 52 HA 0.07 0.10 0.91 -0.75 4.32 4.65 2ec3A9 LYS 52 HB2 0.07 0.12 0.21 -0.04 1.87 2.23 2ec3A9 LYS 52 HB3 0.04 -0.02 -0.00 -0.04 1.79 1.76 2ec3A9 LYS 52 HG2 0.07 -0.01 -0.17 -0.04 1.46 1.32 2ec3A9 LYS 52 HG3 0.05 0.03 0.01 -0.04 1.46 1.51 2ec3A9 LYS 52 HD2 0.02 -0.13 0.07 -0.04 1.69 1.61 2ec3A9 LYS 52 HD3 -0.01 0.02 0.03 -0.04 1.68 1.68 2ec3A9 LYS 52 HE2 -0.03 -0.00 -0.00 -0.04 2.99 2.92 2ec3A9 LYS 52 HE3 -0.00 0.03 -0.01 -0.04 2.99 2.96 2ec3A9 GLY 53 H 0.09 -0.14 -0.49 -0.55 8.43 7.35 2ec3A9 GLY 53 HA2 0.14 0.05 0.21 -0.51 4.01 3.90 2ec3A9 GLY 53 HA3 0.20 0.37 0.60 -0.51 4.01 4.67 2ec3A9 GLU 54 H 0.08 -0.09 -0.06 -0.55 8.60 7.98 2ec3A9 GLU 54 HA -0.08 0.10 0.33 -0.75 4.29 3.88 2ec3A9 GLU 54 HB2 0.00 0.31 0.28 -0.04 2.09 2.64 2ec3A9 GLU 54 HB3 0.03 -0.14 0.07 -0.04 1.99 1.90 2ec3A9 GLU 54 HG2 -0.04 0.03 0.05 -0.04 2.34 2.33 2ec3A9 GLU 54 HG3 -0.09 0.01 0.01 -0.04 2.34 2.23 2ec3A9 PHE 55 H -0.39 0.22 0.22 -0.55 8.34 7.84 2ec3A9 PHE 55 HA 0.09 0.14 0.76 -0.75 4.62 4.85 2ec3A9 PHE 55 HB2 0.31 -0.05 -0.14 -0.04 3.15 3.23 2ec3A9 PHE 55 HB3 0.31 0.16 -0.11 -0.04 3.06 3.37 2ec3A9 PHE 55 HD2 0.17 0.17 -0.25 -0.04 7.28 7.33 2ec3A9 PHE 55 HE2 0.14 0.01 -0.03 -0.04 7.38 7.46 2ec3A9 PHE 55 HZ 0.13 0.01 0.01 -0.04 7.32 7.44 2ec3A9 LYS 56 H 0.11 0.41 0.26 -0.55 8.42 8.65 2ec3A9 LYS 56 HA 0.02 0.18 1.02 -0.75 4.32 4.78 2ec3A9 LYS 56 HB2 -0.00 0.01 0.18 -0.04 1.87 2.02 2ec3A9 LYS 56 HB3 -0.01 0.05 -0.00 -0.04 1.79 1.79 2ec3A9 LYS 56 HG2 -0.03 0.06 -0.09 -0.04 1.46 1.36 2ec3A9 LYS 56 HG3 -0.00 -0.08 -0.14 -0.04 1.46 1.20 2ec3A9 LYS 56 HD2 -0.01 0.01 -0.02 -0.04 1.69 1.63 2ec3A9 LYS 56 HD3 -0.01 0.03 -0.02 -0.04 1.68 1.63 2ec3A9 LYS 56 HE2 -0.03 0.01 -0.03 -0.04 2.99 2.90 2ec3A9 LYS 56 HE3 -0.02 -0.04 -0.05 -0.04 2.99 2.85 2ec3A9 CYS 57 H 0.06 0.22 0.11 -0.55 8.50 8.34 2ec3A9 CYS 57 HA -0.15 0.25 0.97 -0.75 4.58 4.89 2ec3A9 CYS 57 HB2 0.04 0.02 0.04 -0.04 2.97 3.04 2ec3A9 CYS 57 HB3 -0.11 0.00 -0.20 -0.04 2.97 2.62 2ec3A9 ASP 58 H -0.09 0.58 0.26 -0.55 8.40 8.60 2ec3A9 ASP 58 HA 0.00 0.19 0.91 -0.75 4.63 4.98 2ec3A9 ASP 58 HB2 0.08 0.01 -0.02 -0.04 2.71 2.74 2ec3A9 ASP 58 HB3 0.03 0.04 0.07 -0.04 2.70 2.79 2ec3A9 PRO 59 HA 0.02 0.01 0.52 -0.51 4.44 4.48 2ec3A9 PRO 59 HB2 0.02 0.06 -0.02 -0.04 2.28 2.30 2ec3A9 PRO 59 HB3 0.01 -0.01 0.08 -0.04 2.02 2.05 2ec3A9 PRO 59 HG2 0.01 0.04 0.13 -0.04 2.03 2.17 2ec3A9 PRO 59 HG3 0.01 0.03 0.08 -0.04 2.03 2.11 2ec3A9 PRO 59 HD2 0.02 0.10 0.23 -0.04 3.68 3.99 2ec3A9 PRO 59 HD3 0.01 0.15 0.18 -0.04 3.65 3.95 2ec3A9 HIS 60 H 0.10 0.14 0.29 -0.55 8.41 8.40 2ec3A9 HIS 60 HA -0.03 0.17 0.89 -0.75 4.63 4.91 2ec3A9 HIS 60 HB2 -0.05 -0.03 0.12 -0.04 3.26 3.26 2ec3A9 HIS 60 HB3 -0.04 0.10 0.06 -0.04 3.20 3.28 2ec3A9 HIS 60 HD2 -0.06 0.05 -0.51 -0.04 6.97 6.40 2ec3A9 HIS 60 HE1 -0.06 -0.01 -0.03 -0.04 7.75 7.60 2ec3A9 GLU 61 H -0.04 0.11 0.14 -0.55 8.60 8.26 2ec3A9 GLU 61 HA 0.01 0.16 0.77 -0.75 4.29 4.48 2ec3A9 GLU 61 HB2 -0.03 0.05 0.05 -0.04 2.09 2.12 2ec3A9 GLU 61 HB3 -0.00 -0.05 0.17 -0.04 1.99 2.07 2ec3A9 GLU 61 HG2 -0.02 0.02 -0.12 -0.04 2.34 2.19 2ec3A9 GLU 61 HG3 -0.05 0.01 -0.00 -0.04 2.34 2.25 2ec3A9 ALA 62 H 0.02 0.11 0.15 -0.55 8.40 8.13 2ec3A9 ALA 62 HA 0.04 0.12 0.62 -0.75 4.34 4.36 2ec3A9 ALA 62 HB3 0.06 0.00 0.08 -0.04 1.41 1.50 2ec3A9 THR 63 H 0.05 0.02 0.18 -0.55 8.28 7.97 2ec3A9 THR 63 HA 0.02 0.27 0.81 -0.75 4.39 4.74 2ec3A9 THR 63 HB 0.01 0.04 -0.02 -0.04 4.32 4.31 2ec3A9 THR 63 HG23 0.02 0.05 -0.15 -0.04 1.22 1.10 2ec3A9 CYS 64 H 0.05 -0.04 0.13 -0.55 8.50 8.09 2ec3A9 CYS 64 HA -0.04 0.09 0.36 -0.75 4.58 4.24 2ec3A9 CYS 64 HB2 0.15 -0.06 0.10 -0.04 2.97 3.12 2ec3A9 CYS 64 HB3 -0.08 0.06 0.02 -0.04 2.97 2.93 2ec3A9 TYR 65 H 0.21 -0.03 -0.47 -0.55 8.29 7.45 2ec3A9 TYR 65 HA -0.00 0.18 0.79 -0.75 4.56 4.78 2ec3A9 TYR 65 HB2 -0.00 -0.08 0.06 -0.04 3.06 2.99 2ec3A9 TYR 65 HB3 -0.00 0.07 0.04 -0.04 2.98 3.04 2ec3A9 TYR 65 HD2 -0.00 -0.04 -0.05 -0.04 7.15 7.02 2ec3A9 TYR 65 HE2 -0.00 -0.00 -0.03 -0.04 6.85 6.78 2ec3A9 ASP 66 H -0.01 0.24 -0.08 -0.55 8.40 8.01 2ec3A9 ASP 66 HA 0.03 0.06 0.36 -0.75 4.63 4.32 2ec3A9 ASP 66 HB2 0.00 0.01 0.04 -0.04 2.71 2.72 2ec3A9 ASP 66 HB3 -0.01 0.08 0.08 -0.04 2.70 2.81 2ec3A9 ASP 67 H 0.02 0.16 0.15 -0.55 8.40 8.18 2ec3A9 ASP 67 HA 0.03 0.12 0.90 -0.75 4.63 4.92 2ec3A9 ASP 67 HB2 0.01 0.00 0.16 -0.04 2.71 2.84 2ec3A9 ASP 67 HB3 0.01 -0.01 -0.02 -0.04 2.70 2.65 2ec3A9 GLY 68 H 0.01 0.16 0.03 -0.55 8.43 8.08 2ec3A9 GLY 68 HA2 0.00 0.12 0.23 -0.51 4.01 3.86 2ec3A9 GLY 68 HA3 0.00 0.05 0.18 -0.51 4.01 3.73