============================================================================= 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 0.031 -0.230 -1.329 -99.200 -91.000 TRP 6 1.040 5.054 -8.300 -6.199 -99.200 -91.000 TRP6 6 1.020 2.932 -7.329 -6.390 -99.200 -91.000 TYR 18 0.840 3.094 -4.002 4.210 -99.200 -91.000 HIS 27 0.900 9.060 -1.967 6.051 -99.200 -91.000 TYR 32 0.840 1.846 1.252 -5.681 -99.200 -91.000 PHE 34 1.000 -6.500 -0.669 -2.157 -99.200 -91.000 TYR 36 0.840 -13.376 -0.407 -1.941 -99.200 -91.000 TYR 44 0.840 -2.301 8.503 7.003 -99.200 -91.000 HIS 54 0.900 0.984 11.749 -1.908 -99.200 -91.000 PHE 57 1.000 -3.897 3.572 -3.903 -99.200 -91.000 PHE 67 1.000 5.348 2.892 -1.722 -99.200 -91.000 TRP 69 1.040 2.492 7.537 -0.536 -99.200 -91.000 TRP6 69 1.020 2.053 6.328 -2.499 -99.200 -91.000 PHE 73 1.000 -6.732 4.050 8.640 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1c01A8 SER 1 HA -0.21 0.05 0.27 -0.75 4.49 3.85 1c01A8 SER 1 HB2 -0.19 -0.32 0.19 -0.04 3.95 3.59 1c01A8 SER 1 HB3 0.01 0.01 -0.06 -0.04 3.93 3.85 1c01A8 ALA 2 H -0.35 0.28 0.16 -0.55 8.40 7.94 1c01A8 ALA 2 HA 0.04 0.27 0.74 -0.75 4.34 4.63 1c01A8 ALA 2 HB3 -0.06 -0.00 -0.16 -0.04 1.41 1.15 1c01A8 PHE 3 H 0.26 0.70 0.14 -0.55 8.34 8.90 1c01A8 PHE 3 HA 0.24 0.02 0.69 -0.75 4.62 4.81 1c01A8 PHE 3 HB2 0.18 -0.04 0.02 -0.04 3.15 3.27 1c01A8 PHE 3 HB3 0.11 0.07 0.22 -0.04 3.06 3.42 1c01A8 PHE 3 HD2 -0.06 -0.07 -0.08 -0.04 7.28 7.04 1c01A8 PHE 3 HE2 -0.19 -0.02 -0.11 -0.04 7.38 7.02 1c01A8 PHE 3 HZ -0.59 -0.01 -0.12 -0.04 7.32 6.56 1c01A8 THR 4 H -0.08 0.59 0.13 -0.55 8.28 8.37 1c01A8 THR 4 HA -0.26 -0.01 0.68 -0.75 4.39 4.04 1c01A8 THR 4 HB -0.05 -0.11 0.20 -0.04 4.32 4.32 1c01A8 THR 4 HG23 -0.79 0.01 0.05 -0.04 1.22 0.45 1c01A8 VAL 5 H -0.66 0.73 0.46 -0.55 8.24 8.22 1c01A8 VAL 5 HA 0.06 0.24 0.93 -0.75 4.13 4.61 1c01A8 VAL 5 HB 0.18 0.17 0.17 -0.04 2.12 2.60 1c01A8 VAL 5 HG13 0.20 0.01 -0.30 -0.04 0.97 0.83 1c01A8 VAL 5 HG23 0.09 -0.06 -0.15 -0.04 0.95 0.79 1c01A8 TRP 6 H 0.38 0.62 0.32 -0.55 7.97 8.76 1c01A8 TRP 6 HA 0.02 0.50 0.86 -0.75 4.62 5.25 1c01A8 TRP 6 HB2 0.01 0.18 0.01 -0.04 3.23 3.38 1c01A8 TRP 6 HB3 0.00 -0.24 -0.10 -0.04 3.23 2.86 1c01A8 TRP 6 HD1 -0.00 -0.24 -0.69 -0.04 7.22 6.25 1c01A8 TRP 6 HE1 -0.01 0.02 -0.21 -0.04 10.20 9.96 1c01A8 TRP 6 HE3 -0.00 0.09 -0.58 -0.04 7.59 7.06 1c01A8 TRP 6 HZ2 -0.02 0.01 -0.06 -0.04 7.44 7.32 1c01A8 TRP 6 HZ3 -0.05 -0.11 -0.23 -0.04 7.13 6.70 1c01A8 TRP 6 HH2 -0.03 0.02 -0.05 -0.04 7.19 7.09 1c01A8 SER 7 H 0.20 0.08 0.17 -0.55 8.46 8.37 1c01A8 SER 7 HA 0.09 0.02 0.32 -0.75 4.49 4.16 1c01A8 SER 7 HB2 0.06 0.09 0.00 -0.04 3.95 4.06 1c01A8 SER 7 HB3 0.07 0.00 0.12 -0.04 3.93 4.09 1c01A8 GLY 8 H 0.14 -0.12 -0.26 -0.55 8.43 7.64 1c01A8 GLY 8 HA2 0.06 0.17 -0.14 -0.51 4.01 3.58 1c01A8 GLY 8 HA3 0.04 0.29 0.66 -0.51 4.01 4.49 1c01A8 PRO 9 HA 0.01 0.15 0.33 -0.51 4.44 4.41 1c01A8 PRO 9 HB2 -0.02 0.05 -0.00 -0.04 2.28 2.27 1c01A8 PRO 9 HB3 -0.01 0.05 0.08 -0.04 2.02 2.11 1c01A8 PRO 9 HG2 -0.02 0.03 0.09 -0.04 2.03 2.08 1c01A8 PRO 9 HG3 -0.01 0.07 0.08 -0.04 2.03 2.13 1c01A8 PRO 9 HD2 -0.03 -0.14 0.01 -0.04 3.68 3.47 1c01A8 PRO 9 HD3 -0.00 0.26 0.55 -0.04 3.65 4.41 1c01A8 GLY 10 H -0.05 0.07 -0.08 -0.55 8.43 7.82 1c01A8 GLY 10 HA2 -0.06 0.52 0.50 -0.51 4.01 4.47 1c01A8 GLY 10 HA3 -0.12 -0.04 0.32 -0.51 4.01 3.66 1c01A8 CYS 11 H -0.32 0.23 -0.01 -0.55 8.50 7.85 1c01A8 CYS 11 HA -0.79 0.11 0.46 -0.75 4.58 3.61 1c01A8 CYS 11 HB2 -2.05 0.01 0.04 -0.04 2.97 0.93 1c01A8 CYS 11 HB3 -0.53 0.11 -0.02 -0.04 2.97 2.49 1c01A8 ASN 12 H -0.36 0.11 -0.77 -0.55 8.53 6.96 1c01A8 ASN 12 HA -0.39 0.21 0.66 -0.75 4.76 4.48 1c01A8 ASN 12 HB2 -0.16 -0.02 0.06 -0.04 2.88 2.73 1c01A8 ASN 12 HB3 -0.15 0.06 0.06 -0.04 2.79 2.72 1c01A8 ASN 12 HD21 -0.23 0.00 -0.14 -0.04 7.03 6.62 1c01A8 ASN 12 HD22 -0.20 0.03 -0.07 -0.04 7.74 7.47 1c01A8 ASN 13 H 0.15 0.12 -0.33 -0.55 8.53 7.93 1c01A8 ASN 13 HA 0.07 0.14 0.43 -0.75 4.76 4.65 1c01A8 ASN 13 HB2 0.10 -0.07 0.07 -0.04 2.88 2.95 1c01A8 ASN 13 HB3 0.04 0.14 0.10 -0.04 2.79 3.03 1c01A8 ASN 13 HD21 0.28 -0.18 -0.13 -0.04 7.03 6.95 1c01A8 ASN 13 HD22 0.10 0.29 -0.48 -0.04 7.74 7.62 1c01A8 ARG 14 H 0.25 0.02 0.07 -0.55 8.46 8.24 1c01A8 ARG 14 HA 0.10 0.20 0.71 -0.75 4.34 4.60 1c01A8 ARG 14 HB2 0.08 0.07 0.11 -0.04 1.90 2.12 1c01A8 ARG 14 HB3 0.10 -0.30 0.28 -0.04 1.80 1.84 1c01A8 ARG 14 HG2 0.03 0.01 -0.02 -0.04 1.67 1.64 1c01A8 ARG 14 HG3 -0.00 0.09 -0.20 -0.04 1.67 1.52 1c01A8 ARG 14 HD2 0.03 0.05 0.02 -0.04 3.22 3.28 1c01A8 ARG 14 HD3 0.03 -0.01 -0.01 -0.04 3.22 3.20 1c01A8 ALA 15 H 0.12 0.30 0.12 -0.55 8.40 8.39 1c01A8 ALA 15 HA -0.58 0.04 0.44 -0.75 4.34 3.49 1c01A8 ALA 15 HB3 0.06 0.01 0.08 -0.04 1.41 1.51 1c01A8 GLU 16 H -0.75 0.49 0.46 -0.55 8.60 8.26 1c01A8 GLU 16 HA -0.24 0.09 0.68 -0.75 4.29 4.07 1c01A8 GLU 16 HB2 -0.16 0.02 -0.27 -0.04 2.09 1.65 1c01A8 GLU 16 HB3 -0.21 0.02 -0.01 -0.04 1.99 1.74 1c01A8 GLU 16 HG2 -0.18 0.03 0.09 -0.04 2.34 2.24 1c01A8 GLU 16 HG3 -0.10 -0.04 -0.04 -0.04 2.34 2.11 1c01A8 ARG 17 H -0.33 0.23 0.19 -0.55 8.46 8.00 1c01A8 ARG 17 HA -0.23 0.14 0.76 -0.75 4.34 4.25 1c01A8 ARG 17 HB2 -0.25 0.05 -0.26 -0.04 1.90 1.41 1c01A8 ARG 17 HB3 -0.17 -0.01 -0.08 -0.04 1.80 1.50 1c01A8 ARG 17 HG2 -0.06 -0.04 -0.44 -0.04 1.67 1.09 1c01A8 ARG 17 HG3 -0.09 0.00 -0.44 -0.04 1.67 1.10 1c01A8 ARG 17 HD2 -0.07 0.04 -0.20 -0.04 3.22 2.96 1c01A8 ARG 17 HD3 -0.11 0.00 -0.12 -0.04 3.22 2.95 1c01A8 TYR 18 H 0.09 0.50 -0.04 -0.55 8.29 8.29 1c01A8 TYR 18 HA 0.02 0.09 0.85 -0.75 4.56 4.76 1c01A8 TYR 18 HB2 0.19 0.08 0.20 -0.04 3.06 3.49 1c01A8 TYR 18 HB3 0.05 0.07 0.06 -0.04 2.98 3.12 1c01A8 TYR 18 HD2 0.12 0.06 -0.07 -0.04 7.15 7.22 1c01A8 TYR 18 HE2 0.10 -0.08 -0.06 -0.04 6.85 6.78 1c01A8 SER 19 H 0.02 0.10 0.05 -0.55 8.46 8.08 1c01A8 SER 19 HA 0.03 0.20 0.95 -0.75 4.49 4.92 1c01A8 SER 19 HB2 -0.03 0.15 0.01 -0.04 3.95 4.03 1c01A8 SER 19 HB3 -0.03 -0.10 -0.07 -0.04 3.93 3.68 1c01A8 LYS 20 H 0.03 -0.14 0.09 -0.55 8.42 7.84 1c01A8 LYS 20 HA -0.02 -0.02 0.39 -0.75 4.32 3.92 1c01A8 LYS 20 HB2 0.04 -0.02 0.04 -0.04 1.87 1.88 1c01A8 LYS 20 HB3 0.00 0.07 0.03 -0.04 1.79 1.86 1c01A8 LYS 20 HG2 0.00 -0.11 0.12 -0.04 1.46 1.43 1c01A8 LYS 20 HG3 0.02 0.01 0.05 -0.04 1.46 1.49 1c01A8 LYS 20 HD2 -0.01 0.02 0.05 -0.04 1.69 1.70 1c01A8 LYS 20 HD3 -0.01 0.03 0.03 -0.04 1.68 1.68 1c01A8 LYS 20 HE2 -0.01 -0.00 0.02 -0.04 2.99 2.96 1c01A8 LYS 20 HE3 -0.01 0.01 0.01 -0.04 2.99 2.95 1c01A8 CYS 21 H -0.04 -0.04 0.14 -0.55 8.50 8.01 1c01A8 CYS 21 HA -0.14 0.23 0.22 -0.75 4.58 4.13 1c01A8 CYS 21 HB2 -0.06 0.06 0.05 -0.04 2.97 2.98 1c01A8 CYS 21 HB3 -0.05 -0.07 0.03 -0.04 2.97 2.84 1c01A8 GLY 22 H -0.31 0.33 0.24 -0.55 8.43 8.15 1c01A8 GLY 22 HA2 0.02 -0.05 0.36 -0.51 4.01 3.83 1c01A8 GLY 22 HA3 0.00 0.08 0.45 -0.51 4.01 4.03 1c01A8 CYS 23 H 0.10 0.09 0.10 -0.55 8.50 8.25 1c01A8 CYS 23 HA -0.05 0.45 0.75 -0.75 4.58 4.97 1c01A8 CYS 23 HB2 -0.08 -0.14 -0.28 -0.04 2.97 2.42 1c01A8 CYS 23 HB3 0.04 -0.03 -0.16 -0.04 2.97 2.78 1c01A8 SER 24 H -0.11 0.40 0.23 -0.55 8.46 8.43 1c01A8 SER 24 HA -0.02 0.13 0.82 -0.75 4.49 4.67 1c01A8 SER 24 HB2 0.12 0.03 -0.02 -0.04 3.95 4.04 1c01A8 SER 24 HB3 0.07 0.12 -0.12 -0.04 3.93 3.96 1c01A8 ALA 25 H -0.04 0.17 0.14 -0.55 8.40 8.13 1c01A8 ALA 25 HA -0.20 0.07 0.79 -0.75 4.34 4.26 1c01A8 ALA 25 HB3 -0.03 0.00 0.11 -0.04 1.41 1.45 1c01A8 ILE 26 H -0.29 0.29 0.27 -0.55 8.25 7.98 1c01A8 ILE 26 HA -0.40 0.04 0.53 -0.75 4.18 3.61 1c01A8 ILE 26 HB 0.25 0.08 -0.19 -0.04 1.89 1.99 1c01A8 ILE 26 HG12 -0.26 0.04 -0.12 -0.04 1.49 1.12 1c01A8 ILE 26 HG13 -0.40 0.00 -0.05 -0.04 1.21 0.72 1c01A8 ILE 26 HG23 0.51 -0.03 -0.11 -0.04 0.93 1.26 1c01A8 ILE 26 HD13 -0.24 -0.00 -0.27 -0.04 0.88 0.33 1c01A8 HIS 27 H 0.28 -0.05 0.12 -0.55 8.41 8.22 1c01A8 HIS 27 HA 0.11 0.22 0.70 -0.75 4.63 4.91 1c01A8 HIS 27 HB2 0.14 -0.02 -0.04 -0.04 3.26 3.30 1c01A8 HIS 27 HB3 0.08 0.00 0.05 -0.04 3.20 3.29 1c01A8 HIS 27 HD2 0.07 -0.01 -0.03 -0.04 6.97 6.95 1c01A8 HIS 27 HE1 0.09 -0.03 -0.05 -0.04 7.75 7.72 1c01A8 GLN 28 H 0.26 -0.16 0.03 -0.55 8.47 8.05 1c01A8 GLN 28 HA 0.10 0.12 0.48 -0.75 4.36 4.30 1c01A8 GLN 28 HB2 0.19 -0.05 0.05 -0.04 2.15 2.30 1c01A8 GLN 28 HB3 0.10 0.03 -0.36 -0.04 2.02 1.75 1c01A8 GLN 28 HG2 0.15 -0.09 -0.18 -0.04 2.40 2.24 1c01A8 GLN 28 HG3 0.02 0.05 -0.16 -0.04 2.39 2.26 1c01A8 GLN 28 HE21 0.09 0.07 -0.19 -0.04 6.97 6.90 1c01A8 GLN 28 HE22 0.06 -0.05 -0.03 -0.04 7.69 7.63 1c01A8 LYS 29 H 0.02 0.40 0.09 -0.55 8.42 8.37 1c01A8 LYS 29 HA -0.43 0.01 0.51 -0.75 4.32 3.65 1c01A8 LYS 29 HB2 -0.04 0.06 0.21 -0.04 1.87 2.06 1c01A8 LYS 29 HB3 -0.14 -0.02 0.17 -0.04 1.79 1.76 1c01A8 LYS 29 HG2 -0.22 -0.03 -0.19 -0.04 1.46 0.98 1c01A8 LYS 29 HG3 -0.02 -0.02 -0.38 -0.04 1.46 1.00 1c01A8 LYS 29 HD2 -0.01 -0.01 0.00 -0.04 1.69 1.63 1c01A8 LYS 29 HD3 0.05 0.03 -0.06 -0.04 1.68 1.66 1c01A8 LYS 29 HE2 0.07 0.10 0.06 -0.04 2.99 3.18 1c01A8 LYS 29 HE3 0.02 -0.01 0.07 -0.04 2.99 3.03 1c01A8 GLY 30 H 0.01 0.33 -0.28 -0.55 8.43 7.95 1c01A8 GLY 30 HA2 0.03 0.13 0.68 -0.51 4.01 4.34 1c01A8 GLY 30 HA3 0.10 -0.13 -0.64 -0.51 4.01 2.83 1c01A8 GLY 31 H 0.25 0.31 0.09 -0.55 8.43 8.54 1c01A8 GLY 31 HA2 0.12 0.12 0.29 -0.51 4.01 4.03 1c01A8 GLY 31 HA3 0.11 -0.08 -0.22 -0.51 4.01 3.31 1c01A8 TYR 32 H -0.14 0.20 -0.21 -0.55 8.29 7.58 1c01A8 TYR 32 HA 0.27 0.01 0.53 -0.75 4.56 4.62 1c01A8 TYR 32 HB2 -0.98 0.09 0.02 -0.04 3.06 2.15 1c01A8 TYR 32 HB3 0.04 0.07 -0.05 -0.04 2.98 3.00 1c01A8 TYR 32 HD2 0.18 0.02 -0.23 -0.04 7.15 7.08 1c01A8 TYR 32 HE2 0.54 0.12 -0.09 -0.04 6.85 7.38 1c01A8 ASP 33 H 0.29 0.23 -0.03 -0.55 8.40 8.35 1c01A8 ASP 33 HA 0.15 0.11 1.14 -0.75 4.63 5.28 1c01A8 ASP 33 HB2 0.29 0.05 -0.02 -0.04 2.71 2.98 1c01A8 ASP 33 HB3 0.46 -0.05 0.15 -0.04 2.70 3.21 1c01A8 PHE 34 H 0.28 0.60 0.23 -0.55 8.34 8.90 1c01A8 PHE 34 HA 0.05 0.20 0.78 -0.75 4.62 4.89 1c01A8 PHE 34 HB2 -0.04 0.07 0.08 -0.04 3.15 3.21 1c01A8 PHE 34 HB3 0.19 -0.15 0.17 -0.04 3.06 3.23 1c01A8 PHE 34 HD2 0.25 0.02 -0.30 -0.04 7.28 7.21 1c01A8 PHE 34 HE2 0.21 -0.00 -0.35 -0.04 7.38 7.20 1c01A8 PHE 34 HZ 0.19 0.22 -0.15 -0.04 7.32 7.53 1c01A8 SER 35 H -1.18 0.33 0.08 -0.55 8.46 7.15 1c01A8 SER 35 HA -0.15 -0.05 0.76 -0.75 4.49 4.29 1c01A8 SER 35 HB2 -0.09 0.07 -0.16 -0.04 3.95 3.72 1c01A8 SER 35 HB3 -0.21 0.02 0.16 -0.04 3.93 3.86 1c01A8 TYR 36 H -0.00 -0.03 0.01 -0.55 8.29 7.72 1c01A8 TYR 36 HA -0.11 0.22 0.45 -0.75 4.56 4.36 1c01A8 TYR 36 HB2 0.38 -0.08 -0.38 -0.04 3.06 2.94 1c01A8 TYR 36 HB3 0.10 -0.12 0.04 -0.04 2.98 2.96 1c01A8 TYR 36 HD2 0.20 0.07 -0.17 -0.04 7.15 7.20 1c01A8 TYR 36 HE2 0.08 0.00 -0.29 -0.04 6.85 6.60 1c01A8 THR 37 H -0.62 0.23 0.13 -0.55 8.28 7.47 1c01A8 THR 37 HA -0.16 0.11 0.63 -0.75 4.39 4.21 1c01A8 THR 37 HB -0.12 -0.01 0.17 -0.04 4.32 4.32 1c01A8 THR 37 HG23 -0.12 0.03 -0.28 -0.04 1.22 0.81 1c01A8 GLY 38 H -1.23 0.15 -0.08 -0.55 8.43 6.72 1c01A8 GLY 38 HA2 -0.10 0.01 0.34 -0.51 4.01 3.74 1c01A8 GLY 38 HA3 -0.17 0.19 0.60 -0.51 4.01 4.12 1c01A8 GLN 39 H -0.53 0.05 -0.71 -0.55 8.47 6.73 1c01A8 GLN 39 HA -0.03 0.02 0.76 -0.75 4.36 4.36 1c01A8 GLN 39 HB2 -0.13 0.12 0.12 -0.04 2.15 2.22 1c01A8 GLN 39 HB3 -0.05 0.05 0.04 -0.04 2.02 2.02 1c01A8 GLN 39 HG2 -0.08 0.34 -0.08 -0.04 2.40 2.55 1c01A8 GLN 39 HG3 -0.06 -0.22 -0.20 -0.04 2.39 1.87 1c01A8 GLN 39 HE21 -0.08 -0.07 -0.31 -0.04 6.97 6.47 1c01A8 GLN 39 HE22 -0.10 0.11 0.08 -0.04 7.69 7.74 1c01A8 THR 40 H 0.15 0.10 0.20 -0.55 8.28 8.17 1c01A8 THR 40 HA 0.50 0.22 0.70 -0.75 4.39 5.06 1c01A8 THR 40 HB 0.16 -0.02 0.04 -0.04 4.32 4.45 1c01A8 THR 40 HG23 0.10 0.02 -0.02 -0.04 1.22 1.27 1c01A8 ALA 41 H 0.11 0.27 0.30 -0.55 8.40 8.53 1c01A8 ALA 41 HA -0.00 0.39 0.96 -0.75 4.34 4.94 1c01A8 ALA 41 HB3 -0.25 -0.02 -0.01 -0.04 1.41 1.09 1c01A8 ALA 42 H -0.07 0.42 0.18 -0.55 8.40 8.38 1c01A8 ALA 42 HA -0.11 0.09 0.59 -0.75 4.34 4.15 1c01A8 ALA 42 HB3 0.16 0.01 -0.07 -0.04 1.41 1.48 1c01A8 LEU 43 H -0.38 0.26 0.19 -0.55 8.37 7.90 1c01A8 LEU 43 HA -0.50 0.21 1.00 -0.75 4.35 4.31 1c01A8 LEU 43 HB2 -1.34 -0.11 0.31 -0.04 1.64 0.46 1c01A8 LEU 43 HB3 -2.34 0.01 -0.01 -0.04 1.64 -0.73 1c01A8 LEU 43 HG -2.80 0.01 -0.00 -0.04 1.64 -1.20 1c01A8 LEU 43 HD13 -0.97 0.03 -0.05 -0.04 0.93 -0.10 1c01A8 LEU 43 HD23 -0.92 0.07 -0.14 -0.04 0.89 -0.15 1c01A8 TYR 44 H -0.02 0.46 0.24 -0.55 8.29 8.43 1c01A8 TYR 44 HA -0.04 0.28 0.75 -0.75 4.56 4.80 1c01A8 TYR 44 HB2 -0.09 -0.04 0.03 -0.04 3.06 2.92 1c01A8 TYR 44 HB3 -0.04 0.02 -0.05 -0.04 2.98 2.86 1c01A8 TYR 44 HD2 -0.07 -0.04 -0.37 -0.04 7.15 6.62 1c01A8 TYR 44 HE2 -0.08 0.17 -0.26 -0.04 6.85 6.64 1c01A8 ASN 45 H 0.07 0.42 0.17 -0.55 8.53 8.64 1c01A8 ASN 45 HA 0.13 -0.04 0.55 -0.75 4.76 4.65 1c01A8 ASN 45 HB2 0.10 0.02 0.08 -0.04 2.88 3.04 1c01A8 ASN 45 HB3 0.05 0.03 0.07 -0.04 2.79 2.90 1c01A8 ASN 45 HD21 -0.12 -0.02 0.05 -0.04 7.03 6.90 1c01A8 ASN 45 HD22 -0.08 0.02 0.11 -0.04 7.74 7.74 1c01A8 GLN 46 H 0.13 -0.04 -0.66 -0.55 8.47 7.36 1c01A8 GLN 46 HA 0.04 0.21 0.74 -0.75 4.36 4.61 1c01A8 GLN 46 HB2 0.11 -0.19 -0.36 -0.04 2.15 1.67 1c01A8 GLN 46 HB3 0.04 0.17 -0.23 -0.04 2.02 1.97 1c01A8 GLN 46 HG2 0.05 0.13 -0.13 -0.04 2.40 2.41 1c01A8 GLN 46 HG3 0.04 0.12 -0.20 -0.04 2.39 2.31 1c01A8 GLN 46 HE21 0.03 0.12 0.05 -0.04 6.97 7.12 1c01A8 GLN 46 HE22 0.03 0.12 -0.09 -0.04 7.69 7.72 1c01A8 ALA 47 H 0.03 0.20 0.04 -0.55 8.40 8.12 1c01A8 ALA 47 HA -0.00 0.01 0.24 -0.75 4.34 3.83 1c01A8 ALA 47 HB3 0.02 0.05 0.03 -0.04 1.41 1.47 1c01A8 GLY 48 H -0.03 0.13 0.01 -0.55 8.43 7.99 1c01A8 GLY 48 HA2 -0.05 0.04 0.15 -0.51 4.01 3.64 1c01A8 GLY 48 HA3 -0.03 0.11 0.28 -0.51 4.01 3.86 1c01A8 CYS 49 H -0.09 0.10 -0.29 -0.55 8.50 7.67 1c01A8 CYS 49 HA -0.25 -0.04 0.10 -0.75 4.58 3.64 1c01A8 CYS 49 HB2 -1.45 0.01 0.06 -0.04 2.97 1.54 1c01A8 CYS 49 HB3 -0.70 -0.09 -0.10 -0.04 2.97 2.04 1c01A8 SER 50 H -0.03 0.28 -0.84 -0.55 8.46 7.33 1c01A8 SER 50 HA -0.05 0.16 0.55 -0.75 4.49 4.40 1c01A8 SER 50 HB2 -0.00 -0.03 0.00 -0.04 3.95 3.88 1c01A8 SER 50 HB3 -0.01 -0.05 0.12 -0.04 3.93 3.95 1c01A8 GLY 51 H 0.10 0.25 -1.04 -0.55 8.43 7.20 1c01A8 GLY 51 HA2 0.06 0.14 0.44 -0.51 4.01 4.14 1c01A8 GLY 51 HA3 0.10 -0.09 0.27 -0.51 4.01 3.78 1c01A8 VAL 52 H 0.06 0.16 0.13 -0.55 8.24 8.05 1c01A8 VAL 52 HA -0.01 0.15 0.77 -0.75 4.13 4.28 1c01A8 VAL 52 HB -0.05 0.02 0.05 -0.04 2.12 2.10 1c01A8 VAL 52 HG13 -0.10 0.04 0.01 -0.04 0.97 0.87 1c01A8 VAL 52 HG23 -0.00 0.00 -0.20 -0.04 0.95 0.71 1c01A8 ALA 53 H -0.54 0.11 0.07 -0.55 8.40 7.49 1c01A8 ALA 53 HA -1.16 0.06 0.17 -0.75 4.34 2.66 1c01A8 ALA 53 HB3 -0.43 -0.03 -0.01 -0.04 1.41 0.90 1c01A8 HIS 54 H -0.27 -0.12 0.21 -0.55 8.41 7.69 1c01A8 HIS 54 HA -0.06 0.15 0.70 -0.75 4.63 4.66 1c01A8 HIS 54 HB2 0.10 0.04 -0.08 -0.04 3.26 3.28 1c01A8 HIS 54 HB3 0.10 -0.03 0.10 -0.04 3.20 3.32 1c01A8 HIS 54 HD2 0.07 0.03 0.05 -0.04 6.97 7.07 1c01A8 HIS 54 HE1 0.22 0.00 -0.05 -0.04 7.75 7.88 1c01A8 THR 55 H -0.28 0.04 0.28 -0.55 8.28 7.77 1c01A8 THR 55 HA -0.22 0.18 0.86 -0.75 4.39 4.46 1c01A8 THR 55 HB -0.45 -0.06 0.11 -0.04 4.32 3.88 1c01A8 THR 55 HG23 -0.33 0.04 -0.06 -0.04 1.22 0.83 1c01A8 ARG 56 H -0.25 0.20 0.14 -0.55 8.46 8.00 1c01A8 ARG 56 HA -0.09 0.17 0.74 -0.75 4.34 4.41 1c01A8 ARG 56 HB2 -0.14 -0.02 0.08 -0.04 1.90 1.78 1c01A8 ARG 56 HB3 -0.06 0.08 0.09 -0.04 1.80 1.86 1c01A8 ARG 56 HG2 -0.06 0.04 0.01 -0.04 1.67 1.61 1c01A8 ARG 56 HG3 -0.07 0.02 0.09 -0.04 1.67 1.67 1c01A8 ARG 56 HD2 -0.13 0.03 -0.12 -0.04 3.22 2.96 1c01A8 ARG 56 HD3 -0.18 -0.27 -0.29 -0.04 3.22 2.44 1c01A8 PHE 57 H -0.01 0.35 0.11 -0.55 8.34 8.24 1c01A8 PHE 57 HA -0.14 0.16 0.86 -0.75 4.62 4.74 1c01A8 PHE 57 HB2 -1.50 -0.02 0.06 -0.04 3.15 1.65 1c01A8 PHE 57 HB3 -0.59 0.03 -0.05 -0.04 3.06 2.41 1c01A8 PHE 57 HD2 -0.20 -0.03 -0.19 -0.04 7.28 6.82 1c01A8 PHE 57 HE2 -0.15 0.03 -0.07 -0.04 7.38 7.15 1c01A8 PHE 57 HZ 0.14 0.01 -0.07 -0.04 7.32 7.35 1c01A8 GLY 58 H -0.02 0.25 0.09 -0.55 8.43 8.20 1c01A8 GLY 58 HA2 -0.05 0.16 0.73 -0.51 4.01 4.35 1c01A8 GLY 58 HA3 -0.19 0.05 0.30 -0.51 4.01 3.67 1c01A8 SER 59 H 0.26 0.10 -0.16 -0.55 8.46 8.11 1c01A8 SER 59 HA 0.14 0.07 0.55 -0.75 4.49 4.50 1c01A8 SER 59 HB2 0.07 0.08 -0.01 -0.04 3.95 4.05 1c01A8 SER 59 HB3 -0.05 0.11 -0.14 -0.04 3.93 3.82 1c01A8 SER 60 H 0.22 0.18 0.14 -0.55 8.46 8.46 1c01A8 SER 60 HA 0.21 -0.06 0.05 -0.75 4.49 3.94 1c01A8 SER 60 HB2 0.11 0.01 0.18 -0.04 3.95 4.20 1c01A8 SER 60 HB3 0.08 0.17 0.15 -0.04 3.93 4.29 1c01A8 ALA 61 H 0.48 0.07 0.08 -0.55 8.40 8.49 1c01A8 ALA 61 HA 0.23 0.16 0.89 -0.75 4.34 4.86 1c01A8 ALA 61 HB3 0.53 0.01 0.14 -0.04 1.41 2.05 1c01A8 ARG 62 H 0.13 0.22 0.02 -0.55 8.46 8.27 1c01A8 ARG 62 HA 0.10 0.01 0.61 -0.75 4.34 4.30 1c01A8 ARG 62 HB2 0.03 -0.00 0.22 -0.04 1.90 2.11 1c01A8 ARG 62 HB3 0.02 0.03 0.10 -0.04 1.80 1.91 1c01A8 ARG 62 HG2 0.09 0.02 -0.08 -0.04 1.67 1.66 1c01A8 ARG 62 HG3 0.07 0.03 0.03 -0.04 1.67 1.75 1c01A8 ARG 62 HD2 0.05 0.01 -0.01 -0.04 3.22 3.23 1c01A8 ARG 62 HD3 0.04 0.00 -0.01 -0.04 3.22 3.22 1c01A8 ALA 63 H 0.01 0.54 0.55 -0.55 8.40 8.96 1c01A8 ALA 63 HA -0.08 0.08 0.67 -0.75 4.34 4.25 1c01A8 ALA 63 HB3 -0.49 0.03 0.15 -0.04 1.41 1.05 1c01A8 CYS 64 H -0.14 0.19 0.07 -0.55 8.50 8.07 1c01A8 CYS 64 HA -0.12 -0.03 0.60 -0.75 4.58 4.28 1c01A8 CYS 64 HB2 -0.11 0.08 0.14 -0.04 2.97 3.03 1c01A8 CYS 64 HB3 -0.18 -0.39 0.19 -0.04 2.97 2.54 1c01A8 ASN 65 H -0.11 0.08 0.15 -0.55 8.53 8.10 1c01A8 ASN 65 HA 0.02 0.31 0.83 -0.75 4.76 5.16 1c01A8 ASN 65 HB2 0.03 -0.22 -0.03 -0.04 2.88 2.62 1c01A8 ASN 65 HB3 0.10 0.16 0.01 -0.04 2.79 3.02 1c01A8 ASN 65 HD21 0.04 0.04 0.06 -0.04 7.03 7.13 1c01A8 ASN 65 HD22 0.02 -0.06 0.06 -0.04 7.74 7.71 1c01A8 PRO 66 HA -0.09 -0.03 0.15 -0.51 4.44 3.97 1c01A8 PRO 66 HB2 -0.06 0.02 0.01 -0.04 2.28 2.22 1c01A8 PRO 66 HB3 -0.08 0.22 -0.12 -0.04 2.02 2.00 1c01A8 PRO 66 HG2 -0.00 -0.05 0.05 -0.04 2.03 1.99 1c01A8 PRO 66 HG3 -0.01 0.10 0.12 -0.04 2.03 2.20 1c01A8 PRO 66 HD2 0.03 -0.02 0.23 -0.04 3.68 3.88 1c01A8 PRO 66 HD3 0.02 0.40 0.30 -0.04 3.65 4.33 1c01A8 PHE 67 H -0.33 0.16 0.05 -0.55 8.34 7.67 1c01A8 PHE 67 HA -0.23 0.16 0.51 -0.75 4.62 4.31 1c01A8 PHE 67 HB2 -1.35 -0.20 0.13 -0.04 3.15 1.69 1c01A8 PHE 67 HB3 0.00 0.19 -0.24 -0.04 3.06 2.97 1c01A8 PHE 67 HD2 -0.08 0.06 -0.35 -0.04 7.28 6.87 1c01A8 PHE 67 HE2 0.24 0.17 -0.17 -0.04 7.38 7.59 1c01A8 PHE 67 HZ 0.18 -0.06 -0.26 -0.04 7.32 7.14 1c01A8 GLY 68 H -0.91 0.07 0.08 -0.55 8.43 7.12 1c01A8 GLY 68 HA2 -0.06 0.24 0.73 -0.51 4.01 4.41 1c01A8 GLY 68 HA3 -0.33 0.01 0.30 -0.51 4.01 3.47 1c01A8 TRP 69 H -0.38 0.01 -0.01 -0.55 7.97 7.04 1c01A8 TRP 69 HA -0.17 0.11 0.60 -0.75 4.62 4.40 1c01A8 TRP 69 HB2 -0.94 0.02 -0.08 -0.04 3.23 2.19 1c01A8 TRP 69 HB3 -0.36 0.08 -0.09 -0.04 3.23 2.82 1c01A8 TRP 69 HD1 -0.24 0.02 -0.29 -0.04 7.22 6.67 1c01A8 TRP 69 HE1 -0.32 0.03 -0.10 -0.04 10.20 9.78 1c01A8 TRP 69 HE3 -2.00 0.05 -0.07 -0.04 7.59 5.53 1c01A8 TRP 69 HZ2 0.21 0.04 -0.06 -0.04 7.44 7.59 1c01A8 TRP 69 HZ3 -0.33 0.09 -0.08 -0.04 7.13 6.77 1c01A8 TRP 69 HH2 0.26 0.05 -0.04 -0.04 7.19 7.43 1c01A8 LYS 70 H 0.11 0.31 0.21 -0.55 8.42 8.50 1c01A8 LYS 70 HA 0.05 0.21 0.67 -0.75 4.32 4.49 1c01A8 LYS 70 HB2 0.05 0.01 -0.53 -0.04 1.87 1.35 1c01A8 LYS 70 HB3 0.01 -0.15 -0.31 -0.04 1.79 1.31 1c01A8 LYS 70 HG2 0.03 -0.07 -0.11 -0.04 1.46 1.27 1c01A8 LYS 70 HG3 0.03 -0.00 -0.06 -0.04 1.46 1.39 1c01A8 LYS 70 HD2 0.04 -0.14 -0.14 -0.04 1.69 1.41 1c01A8 LYS 70 HD3 0.02 0.05 -0.00 -0.04 1.68 1.71 1c01A8 LYS 70 HE2 0.04 -0.05 -0.12 -0.04 2.99 2.82 1c01A8 LYS 70 HE3 0.07 0.14 -0.45 -0.04 2.99 2.71 1c01A8 SER 71 H -0.01 0.49 0.24 -0.55 8.46 8.63 1c01A8 SER 71 HA -0.20 0.13 0.84 -0.75 4.49 4.51 1c01A8 SER 71 HB2 -0.11 -0.02 -0.22 -0.04 3.95 3.56 1c01A8 SER 71 HB3 -0.08 -0.09 -0.23 -0.04 3.93 3.49 1c01A8 ILE 72 H -0.21 0.46 0.24 -0.55 8.25 8.19 1c01A8 ILE 72 HA -0.20 0.09 0.98 -0.75 4.18 4.30 1c01A8 ILE 72 HB -0.72 0.01 -0.12 -0.04 1.89 1.02 1c01A8 ILE 72 HG12 -0.27 0.06 -0.39 -0.04 1.49 0.86 1c01A8 ILE 72 HG13 -0.43 0.02 -0.17 -0.04 1.21 0.60 1c01A8 ILE 72 HG23 -0.32 0.05 0.07 -0.04 0.93 0.69 1c01A8 ILE 72 HD13 -1.08 -0.01 -0.10 -0.04 0.88 -0.34 1c01A8 PHE 73 H 0.12 0.46 0.27 -0.55 8.34 8.63 1c01A8 PHE 73 HA -0.12 0.10 0.27 -0.75 4.62 4.12 1c01A8 PHE 73 HB2 -0.33 -0.05 -0.01 -0.04 3.15 2.71 1c01A8 PHE 73 HB3 0.07 -0.03 0.12 -0.04 3.06 3.17 1c01A8 PHE 73 HD2 -0.06 -0.08 -0.17 -0.04 7.28 6.94 1c01A8 PHE 73 HE2 -0.02 -0.02 -0.08 -0.04 7.38 7.21 1c01A8 PHE 73 HZ -0.02 -0.02 -0.06 -0.04 7.32 7.18 1c01A8 ILE 74 H -0.39 0.66 0.12 -0.55 8.25 8.08 1c01A8 ILE 74 HA -0.18 0.08 0.85 -0.75 4.18 4.18 1c01A8 ILE 74 HB -0.14 0.27 0.04 -0.04 1.89 2.02 1c01A8 ILE 74 HG12 -0.08 0.03 -0.17 -0.04 1.49 1.22 1c01A8 ILE 74 HG13 0.04 0.12 -0.12 -0.04 1.21 1.20 1c01A8 ILE 74 HG23 -0.02 0.08 -0.16 -0.04 0.93 0.79 1c01A8 ILE 74 HD13 0.10 -0.05 -0.17 -0.04 0.88 0.71 1c01A8 GLN 75 H -0.13 0.48 0.19 -0.55 8.47 8.46 1c01A8 GLN 75 HA -0.29 -0.02 0.56 -0.75 4.36 3.87 1c01A8 GLN 75 HB2 -0.02 -0.04 0.20 -0.04 2.15 2.25 1c01A8 GLN 75 HB3 -0.02 -0.05 0.09 -0.04 2.02 2.01 1c01A8 GLN 75 HG2 -0.06 0.09 -0.09 -0.04 2.40 2.30 1c01A8 GLN 75 HG3 0.09 -0.11 0.06 -0.04 2.39 2.38 1c01A8 GLN 75 HE21 0.14 -0.01 -0.01 -0.04 6.97 7.05 1c01A8 GLN 75 HE22 0.19 0.00 -0.01 -0.04 7.69 7.82 1c01A8 CYS 76 H -0.07 0.07 0.12 -0.55 8.50 8.07 1c01A8 CYS 76 HA -0.06 0.17 0.33 -0.75 4.58 4.26 1c01A8 CYS 76 HB2 -0.02 -0.01 0.14 -0.04 2.97 3.03 1c01A8 CYS 76 HB3 -0.03 0.04 0.10 -0.04 2.97 3.04