============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. PHE 3 1.000 -0.094 -0.889 -0.605 -99.200 -91.000 TRP 6 1.040 4.531 -7.922 -6.940 -99.200 -91.000 TRP6 6 1.020 2.642 -6.538 -6.806 -99.200 -91.000 TYR 18 0.840 3.187 -4.712 3.930 -99.200 -91.000 HIS 27 0.900 9.269 -2.173 7.026 -99.200 -91.000 TYR 32 0.840 5.149 0.325 -3.672 -99.200 -91.000 PHE 34 1.000 -7.004 -1.013 -1.286 -99.200 -91.000 TYR 36 0.840 -14.028 -0.960 -2.160 -99.200 -91.000 TYR 44 0.840 -2.245 8.286 6.604 -99.200 -91.000 HIS 54 0.900 1.048 12.156 -1.589 -99.200 -91.000 PHE 57 1.000 -3.859 2.939 -3.612 -99.200 -91.000 PHE 67 1.000 6.450 2.683 -0.346 -99.200 -91.000 TRP 69 1.040 2.417 7.828 -1.013 -99.200 -91.000 TRP6 69 1.020 2.326 6.368 -2.843 -99.200 -91.000 PHE 73 1.000 -6.581 4.459 8.067 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1c01A17 SER 1 HA -0.42 -0.03 0.09 -0.75 4.49 3.38 1c01A17 SER 1 HB2 0.03 0.03 0.10 -0.04 3.95 4.06 1c01A17 SER 1 HB3 0.30 -0.01 -0.01 -0.04 3.93 4.17 1c01A17 ALA 2 H -0.35 0.36 0.17 -0.55 8.40 8.04 1c01A17 ALA 2 HA 0.04 0.18 0.73 -0.75 4.34 4.54 1c01A17 ALA 2 HB3 -0.08 -0.01 -0.05 -0.04 1.41 1.23 1c01A17 PHE 3 H 0.26 0.39 -0.20 -0.55 8.34 8.23 1c01A17 PHE 3 HA 0.20 0.30 1.01 -0.75 4.62 5.37 1c01A17 PHE 3 HB2 0.36 -0.00 -0.05 -0.04 3.15 3.42 1c01A17 PHE 3 HB3 0.23 0.06 0.23 -0.04 3.06 3.54 1c01A17 PHE 3 HD2 0.20 -0.04 -0.06 -0.04 7.28 7.33 1c01A17 PHE 3 HE2 0.24 -0.04 -0.18 -0.04 7.38 7.36 1c01A17 PHE 3 HZ 0.29 -0.02 -0.15 -0.04 7.32 7.40 1c01A17 THR 4 H -0.14 0.26 -0.10 -0.55 8.28 7.75 1c01A17 THR 4 HA -0.33 0.06 0.64 -0.75 4.39 4.00 1c01A17 THR 4 HB -0.22 -0.04 -0.05 -0.04 4.32 3.97 1c01A17 THR 4 HG23 -0.89 0.03 -0.19 -0.04 1.22 0.12 1c01A17 VAL 5 H -0.57 0.62 0.19 -0.55 8.24 7.93 1c01A17 VAL 5 HA -0.39 0.18 0.66 -0.75 4.13 3.82 1c01A17 VAL 5 HB -0.35 0.16 -0.00 -0.04 2.12 1.88 1c01A17 VAL 5 HG13 -0.43 -0.01 -0.30 -0.04 0.97 0.18 1c01A17 VAL 5 HG23 -0.01 -0.05 -0.16 -0.04 0.95 0.69 1c01A17 TRP 6 H 0.22 0.49 0.09 -0.55 7.97 8.22 1c01A17 TRP 6 HA -0.10 0.07 0.63 -0.75 4.62 4.47 1c01A17 TRP 6 HB2 -0.17 0.16 0.19 -0.04 3.23 3.37 1c01A17 TRP 6 HB3 -0.10 -0.13 -0.13 -0.04 3.23 2.84 1c01A17 TRP 6 HD1 -0.06 0.35 -0.63 -0.04 7.22 6.84 1c01A17 TRP 6 HE1 -0.06 0.08 -0.23 -0.04 10.20 9.95 1c01A17 TRP 6 HE3 -0.27 -0.01 -0.37 -0.04 7.59 6.90 1c01A17 TRP 6 HZ2 -0.07 0.01 -0.17 -0.04 7.44 7.17 1c01A17 TRP 6 HZ3 -0.17 0.02 -0.50 -0.04 7.13 6.43 1c01A17 TRP 6 HH2 -0.10 -0.04 -0.20 -0.04 7.19 6.81 1c01A17 SER 7 H 0.06 0.06 0.09 -0.55 8.46 8.12 1c01A17 SER 7 HA -0.00 -0.03 0.24 -0.75 4.49 3.93 1c01A17 SER 7 HB2 0.03 0.07 0.10 -0.04 3.95 4.11 1c01A17 SER 7 HB3 0.03 -0.00 0.13 -0.04 3.93 4.04 1c01A17 GLY 8 H 0.07 -0.16 -0.61 -0.55 8.43 7.19 1c01A17 GLY 8 HA2 -0.01 0.26 0.15 -0.51 4.01 3.90 1c01A17 GLY 8 HA3 0.01 0.34 0.83 -0.51 4.01 4.68 1c01A17 PRO 9 HA 0.00 0.17 0.38 -0.51 4.44 4.48 1c01A17 PRO 9 HB2 -0.02 0.06 0.04 -0.04 2.28 2.32 1c01A17 PRO 9 HB3 -0.01 0.07 0.10 -0.04 2.02 2.14 1c01A17 PRO 9 HG2 -0.03 -0.01 0.12 -0.04 2.03 2.06 1c01A17 PRO 9 HG3 -0.01 0.08 0.11 -0.04 2.03 2.17 1c01A17 PRO 9 HD2 -0.03 -0.07 0.04 -0.04 3.68 3.58 1c01A17 PRO 9 HD3 -0.00 0.20 0.53 -0.04 3.65 4.34 1c01A17 GLY 10 H -0.07 0.05 0.03 -0.55 8.43 7.89 1c01A17 GLY 10 HA2 -0.09 0.59 0.62 -0.51 4.01 4.62 1c01A17 GLY 10 HA3 -0.15 -0.06 0.38 -0.51 4.01 3.67 1c01A17 CYS 11 H -0.38 0.18 0.05 -0.55 8.50 7.80 1c01A17 CYS 11 HA -1.15 0.07 0.66 -0.75 4.58 3.40 1c01A17 CYS 11 HB2 -2.40 0.04 0.06 -0.04 2.97 0.63 1c01A17 CYS 11 HB3 -0.93 0.15 0.10 -0.04 2.97 2.26 1c01A17 ASN 12 H -0.34 0.06 -0.36 -0.55 8.53 7.34 1c01A17 ASN 12 HA -0.23 0.24 0.75 -0.75 4.76 4.76 1c01A17 ASN 12 HB2 -0.10 -0.13 -0.02 -0.04 2.88 2.58 1c01A17 ASN 12 HB3 -0.08 0.07 -0.04 -0.04 2.79 2.70 1c01A17 ASN 12 HD21 -0.17 -0.02 -0.09 -0.04 7.03 6.71 1c01A17 ASN 12 HD22 -0.12 0.03 -0.03 -0.04 7.74 7.57 1c01A17 ASN 13 H 0.01 -0.04 -0.04 -0.55 8.53 7.91 1c01A17 ASN 13 HA 0.06 0.05 0.30 -0.75 4.76 4.41 1c01A17 ASN 13 HB2 0.06 0.01 0.15 -0.04 2.88 3.06 1c01A17 ASN 13 HB3 0.04 0.11 0.11 -0.04 2.79 3.00 1c01A17 ASN 13 HD21 0.00 -0.08 -0.29 -0.04 7.03 6.62 1c01A17 ASN 13 HD22 0.11 0.16 -0.24 -0.04 7.74 7.74 1c01A17 ARG 14 H 0.11 -0.11 0.10 -0.55 8.46 8.01 1c01A17 ARG 14 HA 0.03 0.16 0.48 -0.75 4.34 4.25 1c01A17 ARG 14 HB2 0.00 -0.23 0.18 -0.04 1.90 1.82 1c01A17 ARG 14 HB3 -0.03 -0.07 0.21 -0.04 1.80 1.87 1c01A17 ARG 14 HG2 0.02 0.09 0.04 -0.04 1.67 1.78 1c01A17 ARG 14 HG3 0.03 -0.03 0.10 -0.04 1.67 1.73 1c01A17 ARG 14 HD2 0.02 -0.03 0.08 -0.04 3.22 3.24 1c01A17 ARG 14 HD3 0.00 0.03 0.05 -0.04 3.22 3.27 1c01A17 ALA 15 H -0.08 0.07 0.05 -0.55 8.40 7.89 1c01A17 ALA 15 HA -0.46 0.19 0.53 -0.75 4.34 3.85 1c01A17 ALA 15 HB3 -0.08 0.03 -0.01 -0.04 1.41 1.32 1c01A17 GLU 16 H -0.32 0.25 0.14 -0.55 8.60 8.12 1c01A17 GLU 16 HA -0.14 0.09 0.63 -0.75 4.29 4.11 1c01A17 GLU 16 HB2 -0.09 0.15 0.09 -0.04 2.09 2.20 1c01A17 GLU 16 HB3 0.07 -0.02 -0.02 -0.04 1.99 1.98 1c01A17 GLU 16 HG2 0.04 0.05 -0.01 -0.04 2.34 2.38 1c01A17 GLU 16 HG3 -0.05 0.03 0.04 -0.04 2.34 2.31 1c01A17 ARG 17 H -0.17 0.18 0.13 -0.55 8.46 8.04 1c01A17 ARG 17 HA -0.08 0.12 0.70 -0.75 4.34 4.34 1c01A17 ARG 17 HB2 -0.17 0.12 -0.28 -0.04 1.90 1.53 1c01A17 ARG 17 HB3 -0.12 -0.00 0.06 -0.04 1.80 1.70 1c01A17 ARG 17 HG2 -0.04 -0.11 -0.34 -0.04 1.67 1.14 1c01A17 ARG 17 HG3 -0.08 -0.01 -0.29 -0.04 1.67 1.25 1c01A17 ARG 17 HD2 -0.10 0.04 -0.13 -0.04 3.22 3.00 1c01A17 ARG 17 HD3 -0.07 0.00 -0.08 -0.04 3.22 3.02 1c01A17 TYR 18 H 0.30 0.74 0.07 -0.55 8.29 8.85 1c01A17 TYR 18 HA 0.06 0.08 0.75 -0.75 4.56 4.71 1c01A17 TYR 18 HB2 0.39 0.13 0.25 -0.04 3.06 3.79 1c01A17 TYR 18 HB3 0.20 0.08 0.15 -0.04 2.98 3.37 1c01A17 TYR 18 HD2 0.09 0.04 -0.10 -0.04 7.15 7.14 1c01A17 TYR 18 HE2 0.11 0.07 -0.14 -0.04 6.85 6.84 1c01A17 SER 19 H 0.01 0.34 -0.14 -0.55 8.46 8.12 1c01A17 SER 19 HA 0.07 0.08 0.56 -0.75 4.49 4.45 1c01A17 SER 19 HB2 -0.02 0.04 -0.01 -0.04 3.95 3.93 1c01A17 SER 19 HB3 -0.02 -0.05 -0.05 -0.04 3.93 3.77 1c01A17 LYS 20 H 0.04 -0.06 -0.20 -0.55 8.42 7.65 1c01A17 LYS 20 HA 0.00 -0.03 0.42 -0.75 4.32 3.96 1c01A17 LYS 20 HB2 0.05 -0.02 0.04 -0.04 1.87 1.90 1c01A17 LYS 20 HB3 0.02 0.08 -0.02 -0.04 1.79 1.83 1c01A17 LYS 20 HG2 -0.01 0.01 0.02 -0.04 1.46 1.44 1c01A17 LYS 20 HG3 -0.02 -0.09 0.06 -0.04 1.46 1.37 1c01A17 LYS 20 HD2 -0.02 -0.01 0.02 -0.04 1.69 1.63 1c01A17 LYS 20 HD3 -0.01 0.03 -0.00 -0.04 1.68 1.66 1c01A17 LYS 20 HE2 -0.07 -0.01 0.03 -0.04 2.99 2.91 1c01A17 LYS 20 HE3 -0.04 -0.00 0.01 -0.04 2.99 2.92 1c01A17 CYS 21 H -0.01 -0.00 0.15 -0.55 8.50 8.09 1c01A17 CYS 21 HA -0.06 0.09 0.35 -0.75 4.58 4.21 1c01A17 CYS 21 HB2 -0.04 -0.04 0.06 -0.04 2.97 2.92 1c01A17 CYS 21 HB3 -0.09 -0.03 0.07 -0.04 2.97 2.88 1c01A17 GLY 22 H -0.28 0.20 0.18 -0.55 8.43 7.99 1c01A17 GLY 22 HA2 -0.48 0.08 0.42 -0.51 4.01 3.52 1c01A17 GLY 22 HA3 -0.07 0.06 0.43 -0.51 4.01 3.93 1c01A17 CYS 23 H 0.10 0.12 0.15 -0.55 8.50 8.32 1c01A17 CYS 23 HA 0.02 0.34 0.54 -0.75 4.58 4.73 1c01A17 CYS 23 HB2 -0.06 -0.14 -0.22 -0.04 2.97 2.51 1c01A17 CYS 23 HB3 0.00 -0.04 -0.11 -0.04 2.97 2.78 1c01A17 SER 24 H 0.05 0.39 0.19 -0.55 8.46 8.54 1c01A17 SER 24 HA 0.11 0.13 0.82 -0.75 4.49 4.79 1c01A17 SER 24 HB2 0.30 0.00 -0.05 -0.04 3.95 4.16 1c01A17 SER 24 HB3 0.15 0.13 -0.15 -0.04 3.93 4.01 1c01A17 ALA 25 H 0.16 0.20 0.13 -0.55 8.40 8.34 1c01A17 ALA 25 HA 0.09 0.05 0.68 -0.75 4.34 4.41 1c01A17 ALA 25 HB3 0.13 0.01 0.08 -0.04 1.41 1.58 1c01A17 ILE 26 H 0.11 0.42 0.45 -0.55 8.25 8.68 1c01A17 ILE 26 HA -0.08 0.04 0.55 -0.75 4.18 3.93 1c01A17 ILE 26 HB 0.35 0.05 0.05 -0.04 1.89 2.30 1c01A17 ILE 26 HG12 -0.22 0.03 -0.05 -0.04 1.49 1.21 1c01A17 ILE 26 HG13 -0.28 0.04 -0.06 -0.04 1.21 0.86 1c01A17 ILE 26 HG23 -0.22 -0.04 -0.12 -0.04 0.93 0.52 1c01A17 ILE 26 HD13 0.26 0.00 -0.18 -0.04 0.88 0.93 1c01A17 HIS 27 H 0.41 0.17 0.02 -0.55 8.41 8.46 1c01A17 HIS 27 HA 0.17 0.18 0.73 -0.75 4.63 4.96 1c01A17 HIS 27 HB2 0.17 -0.01 0.16 -0.04 3.26 3.54 1c01A17 HIS 27 HB3 0.12 -0.00 0.15 -0.04 3.20 3.43 1c01A17 HIS 27 HD2 0.09 -0.02 -0.01 -0.04 6.97 6.99 1c01A17 HIS 27 HE1 0.13 -0.01 -0.06 -0.04 7.75 7.76 1c01A17 GLN 28 H 0.12 0.28 -0.47 -0.55 8.47 7.85 1c01A17 GLN 28 HA 0.05 0.10 0.64 -0.75 4.36 4.40 1c01A17 GLN 28 HB2 0.09 -0.04 -0.34 -0.04 2.15 1.81 1c01A17 GLN 28 HB3 -0.09 0.03 -0.04 -0.04 2.02 1.89 1c01A17 GLN 28 HG2 -0.17 -0.07 -0.68 -0.04 2.40 1.44 1c01A17 GLN 28 HG3 -0.10 0.16 -0.74 -0.04 2.39 1.66 1c01A17 GLN 28 HE21 0.07 0.27 0.19 -0.04 6.97 7.46 1c01A17 GLN 28 HE22 0.04 -0.04 0.02 -0.04 7.69 7.66 1c01A17 LYS 29 H 0.06 0.17 -0.01 -0.55 8.42 8.09 1c01A17 LYS 29 HA 0.16 0.10 0.65 -0.75 4.32 4.47 1c01A17 LYS 29 HB2 0.09 0.01 0.20 -0.04 1.87 2.13 1c01A17 LYS 29 HB3 0.11 0.02 0.23 -0.04 1.79 2.11 1c01A17 LYS 29 HG2 0.18 -0.08 -0.11 -0.04 1.46 1.41 1c01A17 LYS 29 HG3 0.13 0.00 0.02 -0.04 1.46 1.58 1c01A17 LYS 29 HD2 0.46 0.04 0.01 -0.04 1.69 2.15 1c01A17 LYS 29 HD3 0.31 0.01 -0.02 -0.04 1.68 1.94 1c01A17 LYS 29 HE2 0.12 -0.00 0.02 -0.04 2.99 3.08 1c01A17 LYS 29 HE3 0.16 0.02 0.06 -0.04 2.99 3.19 1c01A17 GLY 30 H -0.24 0.29 -0.42 -0.55 8.43 7.51 1c01A17 GLY 30 HA2 -0.01 0.14 0.65 -0.51 4.01 4.28 1c01A17 GLY 30 HA3 -0.07 -0.17 -0.10 -0.51 4.01 3.17 1c01A17 GLY 31 H -0.08 0.09 0.13 -0.55 8.43 8.02 1c01A17 GLY 31 HA2 -0.09 0.22 0.48 -0.51 4.01 4.11 1c01A17 GLY 31 HA3 -0.11 -0.09 -0.01 -0.51 4.01 3.29 1c01A17 TYR 32 H 0.17 0.30 -0.12 -0.55 8.29 8.09 1c01A17 TYR 32 HA -0.04 0.18 0.78 -0.75 4.56 4.72 1c01A17 TYR 32 HB2 0.30 -0.09 -0.11 -0.04 3.06 3.12 1c01A17 TYR 32 HB3 0.06 -0.03 -0.05 -0.04 2.98 2.92 1c01A17 TYR 32 HD2 0.05 -0.05 -0.20 -0.04 7.15 6.91 1c01A17 TYR 32 HE2 -0.53 0.14 -0.24 -0.04 6.85 6.19 1c01A17 ASP 33 H -0.34 0.50 0.26 -0.55 8.40 8.27 1c01A17 ASP 33 HA 0.06 0.17 1.00 -0.75 4.63 5.11 1c01A17 ASP 33 HB2 0.32 0.02 0.03 -0.04 2.71 3.03 1c01A17 ASP 33 HB3 0.27 0.05 -0.01 -0.04 2.70 2.97 1c01A17 PHE 34 H 0.00 0.39 0.26 -0.55 8.34 8.44 1c01A17 PHE 34 HA 0.14 0.36 0.94 -0.75 4.62 5.30 1c01A17 PHE 34 HB2 -0.40 0.02 -0.11 -0.04 3.15 2.62 1c01A17 PHE 34 HB3 -0.37 -0.11 0.01 -0.04 3.06 2.55 1c01A17 PHE 34 HD2 0.26 -0.00 -0.32 -0.04 7.28 7.17 1c01A17 PHE 34 HE2 0.23 0.12 -0.27 -0.04 7.38 7.42 1c01A17 PHE 34 HZ 0.11 0.16 -0.19 -0.04 7.32 7.37 1c01A17 SER 35 H -1.49 0.31 0.00 -0.55 8.46 6.74 1c01A17 SER 35 HA -0.19 -0.03 0.83 -0.75 4.49 4.35 1c01A17 SER 35 HB2 -0.26 -0.07 0.18 -0.04 3.95 3.77 1c01A17 SER 35 HB3 -0.15 0.06 0.07 -0.04 3.93 3.87 1c01A17 TYR 36 H 0.00 -0.05 0.04 -0.55 8.29 7.73 1c01A17 TYR 36 HA -0.05 0.18 0.50 -0.75 4.56 4.44 1c01A17 TYR 36 HB2 0.35 -0.00 -0.21 -0.04 3.06 3.15 1c01A17 TYR 36 HB3 0.09 -0.21 0.11 -0.04 2.98 2.92 1c01A17 TYR 36 HD2 0.17 -0.01 -0.36 -0.04 7.15 6.91 1c01A17 TYR 36 HE2 0.07 -0.06 -0.24 -0.04 6.85 6.58 1c01A17 THR 37 H -1.04 -0.01 0.17 -0.55 8.28 6.86 1c01A17 THR 37 HA -0.12 0.05 0.43 -0.75 4.39 4.00 1c01A17 THR 37 HB -0.11 0.13 -0.03 -0.04 4.32 4.28 1c01A17 THR 37 HG23 -0.17 0.04 -0.07 -0.04 1.22 0.98 1c01A17 GLY 38 H -0.53 0.02 0.24 -0.55 8.43 7.61 1c01A17 GLY 38 HA2 -0.17 0.20 0.90 -0.51 4.01 4.43 1c01A17 GLY 38 HA3 -0.17 0.06 0.37 -0.51 4.01 3.76 1c01A17 GLN 39 H -0.19 0.15 0.27 -0.55 8.47 8.15 1c01A17 GLN 39 HA 0.16 0.21 0.88 -0.75 4.36 4.86 1c01A17 GLN 39 HB2 0.01 0.00 0.10 -0.04 2.15 2.23 1c01A17 GLN 39 HB3 0.07 0.00 0.15 -0.04 2.02 2.21 1c01A17 GLN 39 HG2 0.03 -0.14 -0.16 -0.04 2.40 2.08 1c01A17 GLN 39 HG3 0.07 0.09 0.03 -0.04 2.39 2.53 1c01A17 GLN 39 HE21 0.03 -0.01 -0.07 -0.04 6.97 6.89 1c01A17 GLN 39 HE22 -0.01 0.01 -0.09 -0.04 7.69 7.57 1c01A17 THR 40 H 0.23 0.09 0.20 -0.55 8.28 8.26 1c01A17 THR 40 HA 0.48 0.20 0.73 -0.75 4.39 5.05 1c01A17 THR 40 HB 0.07 0.07 0.10 -0.04 4.32 4.51 1c01A17 THR 40 HG23 0.16 0.02 0.06 -0.04 1.22 1.42 1c01A17 ALA 41 H -0.25 0.32 0.28 -0.55 8.40 8.20 1c01A17 ALA 41 HA -0.14 0.17 0.97 -0.75 4.34 4.59 1c01A17 ALA 41 HB3 -0.58 0.02 -0.03 -0.04 1.41 0.78 1c01A17 ALA 42 H -0.14 0.70 0.25 -0.55 8.40 8.67 1c01A17 ALA 42 HA -0.40 0.13 0.71 -0.75 4.34 4.03 1c01A17 ALA 42 HB3 0.04 0.00 -0.01 -0.04 1.41 1.40 1c01A17 LEU 43 H -0.62 0.25 0.15 -0.55 8.37 7.61 1c01A17 LEU 43 HA -0.29 0.21 0.80 -0.75 4.35 4.31 1c01A17 LEU 43 HB2 -1.42 -0.18 0.12 -0.04 1.64 0.12 1c01A17 LEU 43 HB3 -1.02 -0.00 -0.01 -0.04 1.64 0.57 1c01A17 LEU 43 HG -2.42 0.03 -0.09 -0.04 1.64 -0.87 1c01A17 LEU 43 HD13 -0.21 0.02 -0.09 -0.04 0.93 0.61 1c01A17 LEU 43 HD23 -0.85 -0.01 -0.19 -0.04 0.89 -0.21 1c01A17 TYR 44 H -0.00 0.61 0.25 -0.55 8.29 8.60 1c01A17 TYR 44 HA -0.02 0.23 0.79 -0.75 4.56 4.81 1c01A17 TYR 44 HB2 -0.03 -0.04 -0.03 -0.04 3.06 2.92 1c01A17 TYR 44 HB3 -0.02 0.05 -0.03 -0.04 2.98 2.94 1c01A17 TYR 44 HD2 -0.06 -0.02 -0.49 -0.04 7.15 6.54 1c01A17 TYR 44 HE2 -0.13 0.09 -0.18 -0.04 6.85 6.59 1c01A17 ASN 45 H 0.10 0.34 0.06 -0.55 8.53 8.48 1c01A17 ASN 45 HA 0.06 -0.09 0.49 -0.75 4.76 4.47 1c01A17 ASN 45 HB2 0.13 0.05 0.13 -0.04 2.88 3.15 1c01A17 ASN 45 HB3 0.06 0.04 0.06 -0.04 2.79 2.91 1c01A17 ASN 45 HD21 -0.01 -0.02 -0.21 -0.04 7.03 6.75 1c01A17 ASN 45 HD22 -0.06 0.02 -0.06 -0.04 7.74 7.60 1c01A17 GLN 46 H 0.10 0.03 -0.54 -0.55 8.47 7.51 1c01A17 GLN 46 HA 0.01 0.16 0.63 -0.75 4.36 4.40 1c01A17 GLN 46 HB2 0.09 -0.15 -0.41 -0.04 2.15 1.64 1c01A17 GLN 46 HB3 0.04 0.18 -0.33 -0.04 2.02 1.86 1c01A17 GLN 46 HG2 0.03 0.15 -0.12 -0.04 2.40 2.42 1c01A17 GLN 46 HG3 0.02 0.06 -0.15 -0.04 2.39 2.28 1c01A17 GLN 46 HE21 0.01 0.09 -0.10 -0.04 6.97 6.93 1c01A17 GLN 46 HE22 0.03 0.05 -0.02 -0.04 7.69 7.71 1c01A17 ALA 47 H 0.01 0.19 0.06 -0.55 8.40 8.11 1c01A17 ALA 47 HA 0.02 -0.04 0.24 -0.75 4.34 3.80 1c01A17 ALA 47 HB3 0.02 0.04 0.06 -0.04 1.41 1.49 1c01A17 GLY 48 H 0.04 0.07 -0.03 -0.55 8.43 7.97 1c01A17 GLY 48 HA2 0.02 -0.07 0.09 -0.51 4.01 3.55 1c01A17 GLY 48 HA3 0.03 0.09 0.25 -0.51 4.01 3.87 1c01A17 CYS 49 H -0.06 0.04 -0.13 -0.55 8.50 7.81 1c01A17 CYS 49 HA -0.31 -0.04 0.12 -0.75 4.58 3.60 1c01A17 CYS 49 HB2 -0.32 0.05 0.12 -0.04 2.97 2.78 1c01A17 CYS 49 HB3 -0.67 -0.07 -0.04 -0.04 2.97 2.15 1c01A17 SER 50 H 0.02 0.26 -1.04 -0.55 8.46 7.16 1c01A17 SER 50 HA 0.00 0.14 0.52 -0.75 4.49 4.40 1c01A17 SER 50 HB2 0.02 -0.11 -0.09 -0.04 3.95 3.74 1c01A17 SER 50 HB3 0.01 -0.07 0.13 -0.04 3.93 3.96 1c01A17 GLY 51 H 0.10 0.21 -1.28 -0.55 8.43 6.91 1c01A17 GLY 51 HA2 0.04 0.13 0.42 -0.51 4.01 4.08 1c01A17 GLY 51 HA3 0.07 -0.11 0.28 -0.51 4.01 3.74 1c01A17 VAL 52 H 0.03 0.14 0.15 -0.55 8.24 8.01 1c01A17 VAL 52 HA 0.04 0.17 0.78 -0.75 4.13 4.36 1c01A17 VAL 52 HB -0.07 0.02 0.06 -0.04 2.12 2.09 1c01A17 VAL 52 HG13 -0.12 0.03 0.05 -0.04 0.97 0.89 1c01A17 VAL 52 HG23 -0.02 0.00 -0.15 -0.04 0.95 0.74 1c01A17 ALA 53 H -0.44 0.09 0.12 -0.55 8.40 7.63 1c01A17 ALA 53 HA -1.60 0.16 0.60 -0.75 4.34 2.74 1c01A17 ALA 53 HB3 -0.53 -0.01 0.08 -0.04 1.41 0.91 1c01A17 HIS 54 H -0.36 0.30 0.22 -0.55 8.41 8.03 1c01A17 HIS 54 HA -0.11 0.16 0.68 -0.75 4.63 4.61 1c01A17 HIS 54 HB2 0.03 -0.00 -0.18 -0.04 3.26 3.07 1c01A17 HIS 54 HB3 -0.02 -0.17 0.00 -0.04 3.20 2.97 1c01A17 HIS 54 HD2 0.06 -0.01 0.02 -0.04 6.97 7.00 1c01A17 HIS 54 HE1 0.12 0.00 -0.04 -0.04 7.75 7.79 1c01A17 THR 55 H -0.37 0.01 0.21 -0.55 8.28 7.59 1c01A17 THR 55 HA -0.14 0.26 0.82 -0.75 4.39 4.57 1c01A17 THR 55 HB -1.10 -0.11 0.06 -0.04 4.32 3.13 1c01A17 THR 55 HG23 -0.41 0.05 0.02 -0.04 1.22 0.83 1c01A17 ARG 56 H -0.34 0.27 0.21 -0.55 8.46 8.04 1c01A17 ARG 56 HA -0.42 0.22 0.82 -0.75 4.34 4.21 1c01A17 ARG 56 HB2 -0.14 -0.01 0.03 -0.04 1.90 1.75 1c01A17 ARG 56 HB3 -0.12 0.00 -0.03 -0.04 1.80 1.62 1c01A17 ARG 56 HG2 -0.19 0.02 -0.46 -0.04 1.67 1.00 1c01A17 ARG 56 HG3 -0.11 0.01 -0.09 -0.04 1.67 1.44 1c01A17 ARG 56 HD2 -0.16 0.17 0.29 -0.04 3.22 3.48 1c01A17 ARG 56 HD3 -0.09 -0.04 -0.02 -0.04 3.22 3.03 1c01A17 PHE 57 H -0.26 0.54 0.10 -0.55 8.34 8.17 1c01A17 PHE 57 HA -0.04 0.16 0.86 -0.75 4.62 4.85 1c01A17 PHE 57 HB2 -0.81 -0.08 0.08 -0.04 3.15 2.30 1c01A17 PHE 57 HB3 0.02 0.04 -0.08 -0.04 3.06 3.00 1c01A17 PHE 57 HD2 -0.29 0.06 -0.08 -0.04 7.28 6.93 1c01A17 PHE 57 HE2 0.01 0.03 -0.14 -0.04 7.38 7.24 1c01A17 PHE 57 HZ 0.00 0.02 -0.15 -0.04 7.32 7.15 1c01A17 GLY 58 H 0.11 0.23 0.07 -0.55 8.43 8.29 1c01A17 GLY 58 HA2 -0.01 0.08 0.56 -0.51 4.01 4.13 1c01A17 GLY 58 HA3 -0.03 0.06 0.29 -0.51 4.01 3.82 1c01A17 SER 59 H 0.15 0.09 -0.07 -0.55 8.46 8.09 1c01A17 SER 59 HA 0.11 0.11 0.61 -0.75 4.49 4.56 1c01A17 SER 59 HB2 0.04 0.06 0.00 -0.04 3.95 4.01 1c01A17 SER 59 HB3 -0.06 0.07 -0.19 -0.04 3.93 3.70 1c01A17 SER 60 H 0.18 0.17 0.12 -0.55 8.46 8.38 1c01A17 SER 60 HA 0.07 -0.00 0.12 -0.75 4.49 3.92 1c01A17 SER 60 HB2 0.04 0.01 0.17 -0.04 3.95 4.14 1c01A17 SER 60 HB3 0.00 0.13 0.17 -0.04 3.93 4.19 1c01A17 ALA 61 H 0.04 0.12 0.20 -0.55 8.40 8.22 1c01A17 ALA 61 HA 0.03 0.15 0.92 -0.75 4.34 4.68 1c01A17 ALA 61 HB3 -0.06 0.01 0.08 -0.04 1.41 1.41 1c01A17 ARG 62 H 0.02 0.20 0.10 -0.55 8.46 8.22 1c01A17 ARG 62 HA 0.06 0.07 0.73 -0.75 4.34 4.44 1c01A17 ARG 62 HB2 -0.00 -0.02 0.23 -0.04 1.90 2.07 1c01A17 ARG 62 HB3 -0.04 0.06 0.11 -0.04 1.80 1.89 1c01A17 ARG 62 HG2 0.08 0.03 -0.01 -0.04 1.67 1.74 1c01A17 ARG 62 HG3 0.03 -0.04 -0.03 -0.04 1.67 1.59 1c01A17 ARG 62 HD2 0.01 -0.01 0.03 -0.04 3.22 3.20 1c01A17 ARG 62 HD3 0.00 0.03 0.01 -0.04 3.22 3.22 1c01A17 ALA 63 H 0.08 0.35 0.52 -0.55 8.40 8.80 1c01A17 ALA 63 HA 0.06 0.06 0.72 -0.75 4.34 4.43 1c01A17 ALA 63 HB3 0.23 -0.01 0.10 -0.04 1.41 1.69 1c01A17 CYS 64 H 0.07 0.04 0.25 -0.55 8.50 8.31 1c01A17 CYS 64 HA -0.08 0.02 0.66 -0.75 4.58 4.42 1c01A17 CYS 64 HB2 -0.09 0.04 0.02 -0.04 2.97 2.90 1c01A17 CYS 64 HB3 -0.20 -0.34 0.20 -0.04 2.97 2.58 1c01A17 ASN 65 H 0.16 -0.17 0.20 -0.55 8.53 8.17 1c01A17 ASN 65 HA 0.08 0.04 0.48 -0.75 4.76 4.61 1c01A17 ASN 65 HB2 0.10 0.07 0.14 -0.04 2.88 3.14 1c01A17 ASN 65 HB3 0.12 -0.13 0.15 -0.04 2.79 2.90 1c01A17 ASN 65 HD21 0.08 -0.00 -0.06 -0.04 7.03 7.01 1c01A17 ASN 65 HD22 0.26 -0.14 -0.10 -0.04 7.74 7.71 1c01A17 PRO 66 HA 0.18 0.20 0.53 -0.51 4.44 4.84 1c01A17 PRO 66 HB2 0.04 0.11 0.02 -0.04 2.28 2.41 1c01A17 PRO 66 HB3 0.07 -0.00 0.15 -0.04 2.02 2.20 1c01A17 PRO 66 HG2 0.02 0.00 0.09 -0.04 2.03 2.10 1c01A17 PRO 66 HG3 0.04 0.02 0.10 -0.04 2.03 2.14 1c01A17 PRO 66 HD2 0.06 0.01 0.24 -0.04 3.68 3.95 1c01A17 PRO 66 HD3 0.05 0.12 0.19 -0.04 3.65 3.97 1c01A17 PHE 67 H 0.29 0.05 0.09 -0.55 8.34 8.22 1c01A17 PHE 67 HA -0.32 0.09 0.34 -0.75 4.62 3.98 1c01A17 PHE 67 HB2 0.16 0.02 0.12 -0.04 3.15 3.41 1c01A17 PHE 67 HB3 -0.08 0.02 -0.02 -0.04 3.06 2.93 1c01A17 PHE 67 HD2 -0.14 -0.03 0.03 -0.04 7.28 7.10 1c01A17 PHE 67 HE2 0.16 0.00 -0.09 -0.04 7.38 7.41 1c01A17 PHE 67 HZ 0.14 -0.08 -0.26 -0.04 7.32 7.09 1c01A17 GLY 68 H -0.48 -0.16 0.20 -0.55 8.43 7.44 1c01A17 GLY 68 HA2 -0.71 0.13 0.47 -0.51 4.01 3.39 1c01A17 GLY 68 HA3 -1.64 0.03 0.25 -0.51 4.01 2.14 1c01A17 TRP 69 H -1.04 -0.14 0.20 -0.55 7.97 6.44 1c01A17 TRP 69 HA -0.38 0.19 0.67 -0.75 4.62 4.35 1c01A17 TRP 69 HB2 -0.27 0.06 -0.13 -0.04 3.23 2.85 1c01A17 TRP 69 HB3 -0.22 -0.12 -0.31 -0.04 3.23 2.55 1c01A17 TRP 69 HD1 -0.33 -0.05 -0.11 -0.04 7.22 6.69 1c01A17 TRP 69 HE1 -0.75 0.03 -0.12 -0.04 10.20 9.32 1c01A17 TRP 69 HE3 0.09 0.03 -0.10 -0.04 7.59 7.57 1c01A17 TRP 69 HZ2 -0.04 0.04 -0.09 -0.04 7.44 7.31 1c01A17 TRP 69 HZ3 0.02 0.10 -0.12 -0.04 7.13 7.09 1c01A17 TRP 69 HH2 0.11 0.05 -0.10 -0.04 7.19 7.22 1c01A17 LYS 70 H -0.02 0.29 0.11 -0.55 8.42 8.24 1c01A17 LYS 70 HA -0.25 0.22 0.86 -0.75 4.32 4.40 1c01A17 LYS 70 HB2 -0.02 0.05 -0.50 -0.04 1.87 1.36 1c01A17 LYS 70 HB3 -0.03 -0.14 -0.11 -0.04 1.79 1.47 1c01A17 LYS 70 HG2 -0.12 0.02 -0.03 -0.04 1.46 1.29 1c01A17 LYS 70 HG3 -0.16 0.06 -0.24 -0.04 1.46 1.08 1c01A17 LYS 70 HD2 -0.03 -0.05 0.16 -0.04 1.69 1.73 1c01A17 LYS 70 HD3 -0.03 -0.09 0.04 -0.04 1.68 1.56 1c01A17 LYS 70 HE2 -0.05 -0.00 -0.00 -0.04 2.99 2.89 1c01A17 LYS 70 HE3 -0.08 0.07 -0.00 -0.04 2.99 2.94 1c01A17 SER 71 H 0.06 0.45 0.23 -0.55 8.46 8.66 1c01A17 SER 71 HA 0.08 0.24 1.02 -0.75 4.49 5.08 1c01A17 SER 71 HB2 0.03 0.02 -0.18 -0.04 3.95 3.78 1c01A17 SER 71 HB3 0.05 -0.20 -0.17 -0.04 3.93 3.57 1c01A17 ILE 72 H -0.00 0.57 0.28 -0.55 8.25 8.56 1c01A17 ILE 72 HA -0.19 0.05 0.89 -0.75 4.18 4.18 1c01A17 ILE 72 HB -0.73 -0.04 -0.09 -0.04 1.89 0.99 1c01A17 ILE 72 HG12 -0.91 0.02 -0.10 -0.04 1.49 0.46 1c01A17 ILE 72 HG13 -0.24 0.13 -0.35 -0.04 1.21 0.71 1c01A17 ILE 72 HG23 -0.04 0.07 0.14 -0.04 0.93 1.06 1c01A17 ILE 72 HD13 -0.52 -0.02 -0.19 -0.04 0.88 0.11 1c01A17 PHE 73 H 0.10 0.52 0.26 -0.55 8.34 8.67 1c01A17 PHE 73 HA -0.10 0.17 0.20 -0.75 4.62 4.14 1c01A17 PHE 73 HB2 -0.44 -0.08 -0.06 -0.04 3.15 2.53 1c01A17 PHE 73 HB3 0.10 0.10 0.06 -0.04 3.06 3.28 1c01A17 PHE 73 HD2 -0.08 -0.06 -0.22 -0.04 7.28 6.88 1c01A17 PHE 73 HE2 -0.03 -0.01 -0.11 -0.04 7.38 7.18 1c01A17 PHE 73 HZ -0.02 0.04 -0.07 -0.04 7.32 7.24 1c01A17 ILE 74 H -1.10 0.13 0.01 -0.55 8.25 6.75 1c01A17 ILE 74 HA -0.28 0.14 0.91 -0.75 4.18 4.20 1c01A17 ILE 74 HB -0.20 -0.18 0.13 -0.04 1.89 1.60 1c01A17 ILE 74 HG12 0.01 -0.08 -0.25 -0.04 1.49 1.12 1c01A17 ILE 74 HG13 -0.10 0.13 -0.55 -0.04 1.21 0.66 1c01A17 ILE 74 HG23 0.03 -0.03 -0.08 -0.04 0.93 0.81 1c01A17 ILE 74 HD13 0.17 0.10 -0.15 -0.04 0.88 0.96 1c01A17 GLN 75 H -0.14 0.53 0.21 -0.55 8.47 8.52 1c01A17 GLN 75 HA 0.01 0.06 0.40 -0.75 4.36 4.08 1c01A17 GLN 75 HB2 0.05 -0.07 0.14 -0.04 2.15 2.23 1c01A17 GLN 75 HB3 0.08 0.02 0.06 -0.04 2.02 2.14 1c01A17 GLN 75 HG2 0.24 0.01 -0.01 -0.04 2.40 2.60 1c01A17 GLN 75 HG3 0.10 0.12 0.01 -0.04 2.39 2.58 1c01A17 GLN 75 HE21 0.08 0.01 -0.01 -0.04 6.97 7.01 1c01A17 GLN 75 HE22 0.11 0.01 -0.05 -0.04 7.69 7.72 1c01A17 CYS 76 H -0.06 0.10 -0.21 -0.55 8.50 7.78 1c01A17 CYS 76 HA -0.04 0.06 0.14 -0.75 4.58 4.00 1c01A17 CYS 76 HB2 -0.09 -0.04 -0.30 -0.04 2.97 2.49 1c01A17 CYS 76 HB3 -0.03 0.17 0.20 -0.04 2.97 3.27