============================================================================= 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 -0.030 -0.654 -1.140 -99.200 -91.000 TRP 6 1.040 4.720 -8.318 -6.034 -99.200 -91.000 TRP6 6 1.020 2.776 -7.070 -6.430 -99.200 -91.000 TYR 18 0.840 2.693 -3.886 4.084 -99.200 -91.000 HIS 27 0.900 11.895 -1.786 4.299 -99.200 -91.000 TYR 32 0.840 2.525 1.151 -5.328 -99.200 -91.000 PHE 34 1.000 -6.791 -1.092 -1.780 -99.200 -91.000 TYR 36 0.840 -13.650 -0.664 -2.265 -99.200 -91.000 TYR 44 0.840 -2.210 8.476 6.706 -99.200 -91.000 HIS 54 0.900 1.306 11.479 -1.809 -99.200 -91.000 PHE 57 1.000 -3.946 3.134 -3.949 -99.200 -91.000 PHE 67 1.000 5.486 2.746 -1.721 -99.200 -91.000 TRP 69 1.040 1.861 7.048 -0.903 -99.200 -91.000 TRP6 69 1.020 1.456 5.580 -2.680 -99.200 -91.000 PHE 73 1.000 -6.633 4.571 9.047 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1c01A9 SER 1 HA 0.11 -0.11 0.13 -0.75 4.49 3.87 1c01A9 SER 1 HB2 0.06 0.01 0.00 -0.04 3.95 3.98 1c01A9 SER 1 HB3 0.02 -0.02 0.05 -0.04 3.93 3.93 1c01A9 ALA 2 H -0.55 0.14 -0.00 -0.55 8.40 7.44 1c01A9 ALA 2 HA 0.07 0.08 0.57 -0.75 4.34 4.31 1c01A9 ALA 2 HB3 -0.09 0.01 -0.07 -0.04 1.41 1.22 1c01A9 PHE 3 H 0.36 0.52 -0.12 -0.55 8.34 8.55 1c01A9 PHE 3 HA 0.34 0.21 0.92 -0.75 4.62 5.34 1c01A9 PHE 3 HB2 0.47 -0.06 0.01 -0.04 3.15 3.53 1c01A9 PHE 3 HB3 0.30 0.02 0.19 -0.04 3.06 3.54 1c01A9 PHE 3 HD2 0.36 -0.11 -0.10 -0.04 7.28 7.39 1c01A9 PHE 3 HE2 0.40 -0.03 -0.17 -0.04 7.38 7.54 1c01A9 PHE 3 HZ -0.00 0.04 -0.14 -0.04 7.32 7.17 1c01A9 THR 4 H -0.11 0.42 0.18 -0.55 8.28 8.22 1c01A9 THR 4 HA -0.29 0.01 0.68 -0.75 4.39 4.04 1c01A9 THR 4 HB -0.27 -0.06 0.05 -0.04 4.32 4.00 1c01A9 THR 4 HG23 -0.76 0.03 0.02 -0.04 1.22 0.48 1c01A9 VAL 5 H -0.72 0.55 0.41 -0.55 8.24 7.92 1c01A9 VAL 5 HA -0.29 0.21 0.83 -0.75 4.13 4.13 1c01A9 VAL 5 HB 0.12 0.16 0.09 -0.04 2.12 2.45 1c01A9 VAL 5 HG13 0.11 0.01 -0.32 -0.04 0.97 0.72 1c01A9 VAL 5 HG23 0.09 -0.06 -0.20 -0.04 0.95 0.74 1c01A9 TRP 6 H 0.23 0.79 0.28 -0.55 7.97 8.73 1c01A9 TRP 6 HA 0.01 0.15 0.80 -0.75 4.62 4.83 1c01A9 TRP 6 HB2 -0.03 0.04 0.11 -0.04 3.23 3.31 1c01A9 TRP 6 HB3 -0.02 0.18 -0.04 -0.04 3.23 3.31 1c01A9 TRP 6 HD1 -0.01 0.32 -0.17 -0.04 7.22 7.32 1c01A9 TRP 6 HE1 -0.02 -0.08 -0.14 -0.04 10.20 9.92 1c01A9 TRP 6 HE3 -0.04 0.14 -0.68 -0.04 7.59 6.97 1c01A9 TRP 6 HZ2 -0.03 -0.02 -0.11 -0.04 7.44 7.24 1c01A9 TRP 6 HZ3 -0.08 -0.12 -0.44 -0.04 7.13 6.44 1c01A9 TRP 6 HH2 -0.05 -0.04 -0.15 -0.04 7.19 6.90 1c01A9 SER 7 H 0.13 0.23 0.01 -0.55 8.46 8.28 1c01A9 SER 7 HA 0.03 -0.07 0.38 -0.75 4.49 4.08 1c01A9 SER 7 HB2 0.01 0.04 0.04 -0.04 3.95 4.00 1c01A9 SER 7 HB3 0.03 -0.02 0.09 -0.04 3.93 3.99 1c01A9 GLY 8 H 0.09 0.06 -0.28 -0.55 8.43 7.76 1c01A9 GLY 8 HA2 0.03 0.26 0.07 -0.51 4.01 3.86 1c01A9 GLY 8 HA3 0.01 0.15 0.56 -0.51 4.01 4.22 1c01A9 PRO 9 HA -0.01 0.13 0.31 -0.51 4.44 4.36 1c01A9 PRO 9 HB2 -0.04 0.07 0.00 -0.04 2.28 2.27 1c01A9 PRO 9 HB3 -0.02 0.06 0.06 -0.04 2.02 2.08 1c01A9 PRO 9 HG2 -0.05 -0.01 0.09 -0.04 2.03 2.02 1c01A9 PRO 9 HG3 -0.03 0.07 0.10 -0.04 2.03 2.13 1c01A9 PRO 9 HD2 -0.04 -0.07 -0.07 -0.04 3.68 3.46 1c01A9 PRO 9 HD3 -0.02 0.19 0.57 -0.04 3.65 4.35 1c01A9 GLY 10 H -0.07 0.02 -0.03 -0.55 8.43 7.81 1c01A9 GLY 10 HA2 -0.06 0.68 0.66 -0.51 4.01 4.77 1c01A9 GLY 10 HA3 -0.12 -0.11 0.33 -0.51 4.01 3.61 1c01A9 CYS 11 H -0.28 0.13 0.03 -0.55 8.50 7.83 1c01A9 CYS 11 HA -0.54 0.21 0.48 -0.75 4.58 3.98 1c01A9 CYS 11 HB2 -2.02 0.05 0.05 -0.04 2.97 1.02 1c01A9 CYS 11 HB3 -0.61 -0.03 -0.12 -0.04 2.97 2.17 1c01A9 ASN 12 H -0.23 0.17 -0.80 -0.55 8.53 7.13 1c01A9 ASN 12 HA -0.33 0.22 0.70 -0.75 4.76 4.59 1c01A9 ASN 12 HB2 -0.11 -0.02 -0.02 -0.04 2.88 2.69 1c01A9 ASN 12 HB3 -0.11 0.02 0.11 -0.04 2.79 2.76 1c01A9 ASN 12 HD21 -0.16 -0.00 -0.10 -0.04 7.03 6.72 1c01A9 ASN 12 HD22 -0.14 0.03 -0.04 -0.04 7.74 7.56 1c01A9 ASN 13 H -0.03 0.02 0.05 -0.55 8.53 8.03 1c01A9 ASN 13 HA 0.03 -0.00 0.32 -0.75 4.76 4.36 1c01A9 ASN 13 HB2 0.06 -0.14 0.22 -0.04 2.88 2.98 1c01A9 ASN 13 HB3 0.03 0.17 0.04 -0.04 2.79 2.99 1c01A9 ASN 13 HD21 0.03 -0.14 -0.87 -0.04 7.03 6.01 1c01A9 ASN 13 HD22 0.20 0.22 -0.44 -0.04 7.74 7.69 1c01A9 ARG 14 H 0.09 -0.01 0.19 -0.55 8.46 8.18 1c01A9 ARG 14 HA 0.10 0.13 0.56 -0.75 4.34 4.38 1c01A9 ARG 14 HB2 0.04 0.00 0.20 -0.04 1.90 2.10 1c01A9 ARG 14 HB3 0.05 0.01 0.14 -0.04 1.80 1.96 1c01A9 ARG 14 HG2 0.06 -0.05 0.15 -0.04 1.67 1.78 1c01A9 ARG 14 HG3 0.06 -0.06 -0.10 -0.04 1.67 1.52 1c01A9 ARG 14 HD2 0.03 0.04 0.01 -0.04 3.22 3.26 1c01A9 ARG 14 HD3 0.03 0.02 0.04 -0.04 3.22 3.27 1c01A9 ALA 15 H 0.03 0.15 0.22 -0.55 8.40 8.26 1c01A9 ALA 15 HA -0.18 0.15 0.84 -0.75 4.34 4.40 1c01A9 ALA 15 HB3 -0.18 0.04 -0.02 -0.04 1.41 1.22 1c01A9 GLU 16 H -0.35 0.61 0.31 -0.55 8.60 8.62 1c01A9 GLU 16 HA -0.17 0.13 0.68 -0.75 4.29 4.17 1c01A9 GLU 16 HB2 -0.04 -0.03 -0.07 -0.04 2.09 1.90 1c01A9 GLU 16 HB3 -0.24 0.01 0.03 -0.04 1.99 1.75 1c01A9 GLU 16 HG2 -0.03 -0.07 -0.48 -0.04 2.34 1.73 1c01A9 GLU 16 HG3 0.05 -0.02 -0.11 -0.04 2.34 2.21 1c01A9 ARG 17 H -0.37 0.23 0.15 -0.55 8.46 7.91 1c01A9 ARG 17 HA -0.20 0.18 0.76 -0.75 4.34 4.32 1c01A9 ARG 17 HB2 -0.19 0.07 -0.25 -0.04 1.90 1.49 1c01A9 ARG 17 HB3 -0.16 -0.01 -0.01 -0.04 1.80 1.58 1c01A9 ARG 17 HG2 -0.06 -0.10 -0.32 -0.04 1.67 1.15 1c01A9 ARG 17 HG3 -0.09 0.01 -0.24 -0.04 1.67 1.30 1c01A9 ARG 17 HD2 -0.09 0.03 -0.11 -0.04 3.22 3.00 1c01A9 ARG 17 HD3 -0.07 -0.01 -0.10 -0.04 3.22 3.00 1c01A9 TYR 18 H 0.14 0.56 -0.06 -0.55 8.29 8.38 1c01A9 TYR 18 HA 0.06 0.12 0.82 -0.75 4.56 4.81 1c01A9 TYR 18 HB2 0.33 0.10 0.18 -0.04 3.06 3.63 1c01A9 TYR 18 HB3 0.13 0.04 0.06 -0.04 2.98 3.16 1c01A9 TYR 18 HD2 0.18 0.12 -0.11 -0.04 7.15 7.30 1c01A9 TYR 18 HE2 0.12 0.00 -0.11 -0.04 6.85 6.82 1c01A9 SER 19 H 0.02 0.22 -0.17 -0.55 8.46 7.99 1c01A9 SER 19 HA 0.08 0.23 0.72 -0.75 4.49 4.77 1c01A9 SER 19 HB2 -0.01 0.12 0.12 -0.04 3.95 4.14 1c01A9 SER 19 HB3 -0.01 -0.09 -0.01 -0.04 3.93 3.77 1c01A9 LYS 20 H 0.06 -0.05 -0.19 -0.55 8.42 7.69 1c01A9 LYS 20 HA -0.00 0.03 0.42 -0.75 4.32 4.02 1c01A9 LYS 20 HB2 0.05 -0.03 0.04 -0.04 1.87 1.89 1c01A9 LYS 20 HB3 0.00 0.07 -0.05 -0.04 1.79 1.77 1c01A9 LYS 20 HG2 -0.00 0.04 0.01 -0.04 1.46 1.46 1c01A9 LYS 20 HG3 0.01 -0.11 0.06 -0.04 1.46 1.38 1c01A9 LYS 20 HD2 0.01 0.03 0.01 -0.04 1.69 1.70 1c01A9 LYS 20 HD3 -0.00 0.00 0.03 -0.04 1.68 1.66 1c01A9 LYS 20 HE2 0.08 0.02 0.01 -0.04 2.99 3.06 1c01A9 LYS 20 HE3 0.05 0.00 0.04 -0.04 2.99 3.04 1c01A9 CYS 21 H -0.02 0.11 0.21 -0.55 8.50 8.24 1c01A9 CYS 21 HA -0.06 0.05 0.29 -0.75 4.58 4.10 1c01A9 CYS 21 HB2 -0.06 0.19 -0.14 -0.04 2.97 2.91 1c01A9 CYS 21 HB3 -0.04 0.04 0.17 -0.04 2.97 3.11 1c01A9 GLY 22 H -0.25 0.10 0.19 -0.55 8.43 7.93 1c01A9 GLY 22 HA2 -0.44 0.02 0.36 -0.51 4.01 3.44 1c01A9 GLY 22 HA3 -0.19 0.07 0.70 -0.51 4.01 4.08 1c01A9 CYS 23 H -0.12 0.27 0.05 -0.55 8.50 8.15 1c01A9 CYS 23 HA -0.10 0.12 0.67 -0.75 4.58 4.52 1c01A9 CYS 23 HB2 0.08 0.10 -0.16 -0.04 2.97 2.95 1c01A9 CYS 23 HB3 -0.03 -0.01 -0.05 -0.04 2.97 2.85 1c01A9 SER 24 H -0.05 0.30 0.13 -0.55 8.46 8.29 1c01A9 SER 24 HA 0.02 0.07 0.62 -0.75 4.49 4.45 1c01A9 SER 24 HB2 0.27 0.03 0.00 -0.04 3.95 4.21 1c01A9 SER 24 HB3 0.10 0.12 -0.14 -0.04 3.93 3.98 1c01A9 ALA 25 H 0.02 0.19 0.18 -0.55 8.40 8.24 1c01A9 ALA 25 HA -0.08 -0.03 0.92 -0.75 4.34 4.40 1c01A9 ALA 25 HB3 0.01 0.01 0.19 -0.04 1.41 1.58 1c01A9 ILE 26 H -0.13 0.17 -0.13 -0.55 8.25 7.62 1c01A9 ILE 26 HA -0.36 0.05 0.52 -0.75 4.18 3.63 1c01A9 ILE 26 HB 0.11 0.16 -0.17 -0.04 1.89 1.94 1c01A9 ILE 26 HG12 -0.35 0.04 -0.16 -0.04 1.49 0.98 1c01A9 ILE 26 HG13 -0.35 -0.12 -0.16 -0.04 1.21 0.54 1c01A9 ILE 26 HG23 0.52 -0.05 -0.08 -0.04 0.93 1.28 1c01A9 ILE 26 HD13 -0.19 0.03 -0.23 -0.04 0.88 0.44 1c01A9 HIS 27 H 0.35 0.02 0.10 -0.55 8.41 8.34 1c01A9 HIS 27 HA 0.15 0.21 0.67 -0.75 4.63 4.91 1c01A9 HIS 27 HB2 0.13 0.07 -0.21 -0.04 3.26 3.21 1c01A9 HIS 27 HB3 0.16 -0.03 -0.04 -0.04 3.20 3.25 1c01A9 HIS 27 HD2 0.08 -0.02 -0.02 -0.04 6.97 6.96 1c01A9 HIS 27 HE1 0.06 -0.00 0.04 -0.04 7.75 7.81 1c01A9 GLN 28 H 0.29 -0.05 0.00 -0.55 8.47 8.17 1c01A9 GLN 28 HA -0.02 0.13 0.77 -0.75 4.36 4.48 1c01A9 GLN 28 HB2 0.18 -0.01 0.02 -0.04 2.15 2.30 1c01A9 GLN 28 HB3 0.08 0.18 -0.42 -0.04 2.02 1.82 1c01A9 GLN 28 HG2 0.05 -0.02 -0.30 -0.04 2.40 2.09 1c01A9 GLN 28 HG3 0.03 0.04 -0.19 -0.04 2.39 2.24 1c01A9 GLN 28 HE21 0.07 0.08 -0.21 -0.04 6.97 6.86 1c01A9 GLN 28 HE22 0.24 0.04 -0.14 -0.04 7.69 7.79 1c01A9 LYS 29 H -0.05 0.23 0.11 -0.55 8.42 8.16 1c01A9 LYS 29 HA -0.48 0.04 0.38 -0.75 4.32 3.50 1c01A9 LYS 29 HB2 -0.05 -0.01 0.13 -0.04 1.87 1.90 1c01A9 LYS 29 HB3 0.03 -0.03 0.01 -0.04 1.79 1.75 1c01A9 LYS 29 HG2 -0.05 -0.03 0.15 -0.04 1.46 1.50 1c01A9 LYS 29 HG3 -0.04 0.12 -0.10 -0.04 1.46 1.40 1c01A9 LYS 29 HD2 -0.00 -0.02 0.02 -0.04 1.69 1.65 1c01A9 LYS 29 HD3 0.01 -0.02 0.02 -0.04 1.68 1.65 1c01A9 LYS 29 HE2 -0.02 -0.00 0.04 -0.04 2.99 2.96 1c01A9 LYS 29 HE3 -0.01 0.01 0.01 -0.04 2.99 2.97 1c01A9 GLY 30 H -0.03 -0.07 -0.41 -0.55 8.43 7.37 1c01A9 GLY 30 HA2 -0.02 0.00 0.46 -0.51 4.01 3.94 1c01A9 GLY 30 HA3 0.04 -0.14 -0.19 -0.51 4.01 3.22 1c01A9 GLY 31 H 0.18 0.23 0.02 -0.55 8.43 8.32 1c01A9 GLY 31 HA2 -0.08 0.50 0.54 -0.51 4.01 4.45 1c01A9 GLY 31 HA3 0.05 -0.30 -0.15 -0.51 4.01 3.10 1c01A9 TYR 32 H -0.31 0.43 -0.05 -0.55 8.29 7.80 1c01A9 TYR 32 HA 0.14 -0.00 0.53 -0.75 4.56 4.48 1c01A9 TYR 32 HB2 -0.73 0.05 -0.01 -0.04 3.06 2.33 1c01A9 TYR 32 HB3 0.03 0.04 -0.09 -0.04 2.98 2.91 1c01A9 TYR 32 HD2 0.21 -0.04 -0.40 -0.04 7.15 6.88 1c01A9 TYR 32 HE2 0.36 -0.08 -0.20 -0.04 6.85 6.89 1c01A9 ASP 33 H -0.02 0.54 0.14 -0.55 8.40 8.52 1c01A9 ASP 33 HA 0.12 0.17 1.10 -0.75 4.63 5.27 1c01A9 ASP 33 HB2 0.29 -0.05 -0.07 -0.04 2.71 2.84 1c01A9 ASP 33 HB3 0.35 -0.01 -0.01 -0.04 2.70 2.99 1c01A9 PHE 34 H 0.12 0.32 0.22 -0.55 8.34 8.44 1c01A9 PHE 34 HA 0.14 0.31 0.98 -0.75 4.62 5.30 1c01A9 PHE 34 HB2 0.01 0.08 -0.05 -0.04 3.15 3.16 1c01A9 PHE 34 HB3 -0.17 -0.11 0.09 -0.04 3.06 2.82 1c01A9 PHE 34 HD2 0.32 0.02 -0.34 -0.04 7.28 7.24 1c01A9 PHE 34 HE2 0.29 0.02 -0.25 -0.04 7.38 7.41 1c01A9 PHE 34 HZ 0.17 0.23 -0.12 -0.04 7.32 7.56 1c01A9 SER 35 H -1.36 0.23 -0.01 -0.55 8.46 6.77 1c01A9 SER 35 HA -0.18 -0.06 0.76 -0.75 4.49 4.25 1c01A9 SER 35 HB2 -0.12 0.02 -0.15 -0.04 3.95 3.66 1c01A9 SER 35 HB3 -0.23 0.03 0.12 -0.04 3.93 3.81 1c01A9 TYR 36 H -0.01 -0.04 -0.01 -0.55 8.29 7.68 1c01A9 TYR 36 HA -0.01 0.24 0.43 -0.75 4.56 4.46 1c01A9 TYR 36 HB2 0.41 -0.07 -0.36 -0.04 3.06 2.99 1c01A9 TYR 36 HB3 0.10 -0.16 0.04 -0.04 2.98 2.92 1c01A9 TYR 36 HD2 0.20 0.06 -0.19 -0.04 7.15 7.18 1c01A9 TYR 36 HE2 0.08 -0.01 -0.28 -0.04 6.85 6.60 1c01A9 THR 37 H -0.53 0.24 0.09 -0.55 8.28 7.54 1c01A9 THR 37 HA -0.18 0.10 0.66 -0.75 4.39 4.21 1c01A9 THR 37 HB -0.15 0.12 0.16 -0.04 4.32 4.41 1c01A9 THR 37 HG23 -0.08 -0.02 0.05 -0.04 1.22 1.12 1c01A9 GLY 38 H -1.00 0.16 -0.10 -0.55 8.43 6.94 1c01A9 GLY 38 HA2 -0.11 0.01 0.32 -0.51 4.01 3.72 1c01A9 GLY 38 HA3 -0.15 0.14 0.47 -0.51 4.01 3.96 1c01A9 GLN 39 H -0.57 -0.01 -0.86 -0.55 8.47 6.48 1c01A9 GLN 39 HA 0.01 0.09 0.81 -0.75 4.36 4.51 1c01A9 GLN 39 HB2 -0.08 0.05 0.04 -0.04 2.15 2.12 1c01A9 GLN 39 HB3 0.02 0.15 -0.13 -0.04 2.02 2.02 1c01A9 GLN 39 HG2 -0.03 -0.02 -0.28 -0.04 2.40 2.03 1c01A9 GLN 39 HG3 -0.02 0.02 -0.23 -0.04 2.39 2.13 1c01A9 GLN 39 HE21 -0.04 0.15 -0.39 -0.04 6.97 6.64 1c01A9 GLN 39 HE22 -0.07 0.03 -0.04 -0.04 7.69 7.56 1c01A9 THR 40 H 0.19 0.12 0.14 -0.55 8.28 8.18 1c01A9 THR 40 HA 0.46 0.20 0.64 -0.75 4.39 4.92 1c01A9 THR 40 HB 0.12 -0.01 0.03 -0.04 4.32 4.42 1c01A9 THR 40 HG23 0.03 0.02 -0.12 -0.04 1.22 1.12 1c01A9 ALA 41 H -0.03 0.30 0.25 -0.55 8.40 8.36 1c01A9 ALA 41 HA -0.02 0.21 0.99 -0.75 4.34 4.77 1c01A9 ALA 41 HB3 -0.44 -0.02 0.06 -0.04 1.41 0.97 1c01A9 ALA 42 H -0.16 0.48 0.34 -0.55 8.40 8.52 1c01A9 ALA 42 HA -0.36 0.09 0.73 -0.75 4.34 4.05 1c01A9 ALA 42 HB3 0.09 0.01 -0.02 -0.04 1.41 1.45 1c01A9 LEU 43 H -0.58 0.16 0.32 -0.55 8.37 7.72 1c01A9 LEU 43 HA -0.42 0.20 1.11 -0.75 4.35 4.48 1c01A9 LEU 43 HB2 -1.53 -0.14 0.29 -0.04 1.64 0.22 1c01A9 LEU 43 HB3 -1.82 0.02 -0.02 -0.04 1.64 -0.23 1c01A9 LEU 43 HG -3.00 -0.00 -0.03 -0.04 1.64 -1.43 1c01A9 LEU 43 HD13 -0.77 0.02 0.06 -0.04 0.93 0.19 1c01A9 LEU 43 HD23 -1.16 -0.01 -0.27 -0.04 0.89 -0.58 1c01A9 TYR 44 H -0.00 0.53 0.12 -0.55 8.29 8.39 1c01A9 TYR 44 HA -0.05 0.37 0.84 -0.75 4.56 4.97 1c01A9 TYR 44 HB2 -0.08 -0.10 -0.15 -0.04 3.06 2.70 1c01A9 TYR 44 HB3 -0.05 0.02 -0.23 -0.04 2.98 2.68 1c01A9 TYR 44 HD2 -0.10 -0.13 -0.60 -0.04 7.15 6.28 1c01A9 TYR 44 HE2 -0.15 0.13 -0.21 -0.04 6.85 6.58 1c01A9 ASN 45 H 0.04 0.38 0.15 -0.55 8.53 8.55 1c01A9 ASN 45 HA 0.07 0.16 0.63 -0.75 4.76 4.86 1c01A9 ASN 45 HB2 0.00 0.05 0.13 -0.04 2.88 3.02 1c01A9 ASN 45 HB3 0.00 -0.05 0.11 -0.04 2.79 2.81 1c01A9 ASN 45 HD21 -0.05 0.01 0.09 -0.04 7.03 7.05 1c01A9 ASN 45 HD22 -0.04 -0.04 0.08 -0.04 7.74 7.70 1c01A9 GLN 46 H 0.08 0.02 -0.21 -0.55 8.47 7.82 1c01A9 GLN 46 HA 0.02 0.12 0.62 -0.75 4.36 4.37 1c01A9 GLN 46 HB2 0.06 -0.14 -0.48 -0.04 2.15 1.55 1c01A9 GLN 46 HB3 0.02 0.17 -0.16 -0.04 2.02 2.01 1c01A9 GLN 46 HG2 0.01 0.06 -0.04 -0.04 2.40 2.39 1c01A9 GLN 46 HG3 0.02 -0.14 -0.15 -0.04 2.39 2.08 1c01A9 GLN 46 HE21 0.01 -0.08 0.06 -0.04 6.97 6.92 1c01A9 GLN 46 HE22 0.00 0.03 0.08 -0.04 7.69 7.77 1c01A9 ALA 47 H 0.02 0.19 0.08 -0.55 8.40 8.15 1c01A9 ALA 47 HA -0.00 0.11 0.06 -0.75 4.34 3.75 1c01A9 ALA 47 HB3 0.00 0.03 0.06 -0.04 1.41 1.47 1c01A9 GLY 48 H -0.02 0.14 0.07 -0.55 8.43 8.07 1c01A9 GLY 48 HA2 -0.03 -0.04 0.17 -0.51 4.01 3.59 1c01A9 GLY 48 HA3 -0.02 0.13 0.32 -0.51 4.01 3.93 1c01A9 CYS 49 H -0.06 -0.03 -0.32 -0.55 8.50 7.54 1c01A9 CYS 49 HA -0.23 -0.05 0.06 -0.75 4.58 3.61 1c01A9 CYS 49 HB2 -0.84 0.01 0.03 -0.04 2.97 2.13 1c01A9 CYS 49 HB3 -0.22 -0.12 -0.18 -0.04 2.97 2.41 1c01A9 SER 50 H -0.03 0.44 -0.78 -0.55 8.46 7.54 1c01A9 SER 50 HA -0.05 0.13 0.54 -0.75 4.49 4.36 1c01A9 SER 50 HB2 -0.01 0.01 -0.05 -0.04 3.95 3.86 1c01A9 SER 50 HB3 -0.01 -0.08 0.10 -0.04 3.93 3.90 1c01A9 GLY 51 H 0.07 0.32 -0.74 -0.55 8.43 7.53 1c01A9 GLY 51 HA2 0.05 0.14 0.47 -0.51 4.01 4.16 1c01A9 GLY 51 HA3 0.10 -0.15 0.32 -0.51 4.01 3.77 1c01A9 VAL 52 H 0.03 0.09 0.18 -0.55 8.24 7.99 1c01A9 VAL 52 HA -0.00 0.17 0.84 -0.75 4.13 4.38 1c01A9 VAL 52 HB -0.04 0.01 -0.00 -0.04 2.12 2.05 1c01A9 VAL 52 HG13 -0.09 0.03 0.04 -0.04 0.97 0.91 1c01A9 VAL 52 HG23 -0.11 0.05 0.05 -0.04 0.95 0.89 1c01A9 ALA 53 H -0.42 0.09 0.12 -0.55 8.40 7.65 1c01A9 ALA 53 HA -1.39 0.18 0.39 -0.75 4.34 2.77 1c01A9 ALA 53 HB3 -0.43 -0.03 0.06 -0.04 1.41 0.97 1c01A9 HIS 54 H -0.39 -0.06 0.29 -0.55 8.41 7.70 1c01A9 HIS 54 HA -0.12 0.12 0.61 -0.75 4.63 4.48 1c01A9 HIS 54 HB2 -0.00 0.09 -0.21 -0.04 3.26 3.09 1c01A9 HIS 54 HB3 0.01 -0.06 -0.05 -0.04 3.20 3.06 1c01A9 HIS 54 HD2 0.03 -0.01 0.12 -0.04 6.97 7.07 1c01A9 HIS 54 HE1 0.03 0.01 -0.08 -0.04 7.75 7.67 1c01A9 THR 55 H -0.57 0.07 0.31 -0.55 8.28 7.54 1c01A9 THR 55 HA -0.37 0.18 0.80 -0.75 4.39 4.24 1c01A9 THR 55 HB -1.48 -0.05 0.03 -0.04 4.32 2.79 1c01A9 THR 55 HG23 -0.42 0.03 -0.10 -0.04 1.22 0.69 1c01A9 ARG 56 H -0.40 0.24 0.15 -0.55 8.46 7.90 1c01A9 ARG 56 HA -0.56 0.16 0.74 -0.75 4.34 3.93 1c01A9 ARG 56 HB2 -0.19 -0.04 0.12 -0.04 1.90 1.75 1c01A9 ARG 56 HB3 -0.17 0.05 0.02 -0.04 1.80 1.66 1c01A9 ARG 56 HG2 -0.13 0.01 0.01 -0.04 1.67 1.52 1c01A9 ARG 56 HG3 -0.20 0.16 0.22 -0.04 1.67 1.81 1c01A9 ARG 56 HD2 -0.21 0.01 -0.09 -0.04 3.22 2.89 1c01A9 ARG 56 HD3 -0.33 -0.27 -0.54 -0.04 3.22 2.03 1c01A9 PHE 57 H -0.47 0.19 -0.00 -0.55 8.34 7.50 1c01A9 PHE 57 HA -0.12 0.18 0.89 -0.75 4.62 4.81 1c01A9 PHE 57 HB2 -1.38 -0.02 0.08 -0.04 3.15 1.79 1c01A9 PHE 57 HB3 -0.16 0.05 -0.05 -0.04 3.06 2.86 1c01A9 PHE 57 HD2 -0.32 0.02 -0.10 -0.04 7.28 6.84 1c01A9 PHE 57 HE2 -0.04 0.04 -0.12 -0.04 7.38 7.22 1c01A9 PHE 57 HZ 0.12 0.05 -0.11 -0.04 7.32 7.35 1c01A9 GLY 58 H 0.08 0.27 0.10 -0.55 8.43 8.33 1c01A9 GLY 58 HA2 0.06 0.13 0.70 -0.51 4.01 4.40 1c01A9 GLY 58 HA3 -0.13 0.06 0.30 -0.51 4.01 3.72 1c01A9 SER 59 H 0.23 0.10 -0.24 -0.55 8.46 8.01 1c01A9 SER 59 HA 0.07 0.05 0.50 -0.75 4.49 4.35 1c01A9 SER 59 HB2 0.03 0.07 0.00 -0.04 3.95 4.01 1c01A9 SER 59 HB3 -0.09 0.13 -0.13 -0.04 3.93 3.80 1c01A9 SER 60 H 0.18 0.16 0.13 -0.55 8.46 8.38 1c01A9 SER 60 HA 0.12 -0.03 0.05 -0.75 4.49 3.88 1c01A9 SER 60 HB2 0.05 -0.00 0.17 -0.04 3.95 4.13 1c01A9 SER 60 HB3 0.02 0.15 0.18 -0.04 3.93 4.24 1c01A9 ALA 61 H 0.13 0.12 0.21 -0.55 8.40 8.32 1c01A9 ALA 61 HA 0.03 0.14 0.88 -0.75 4.34 4.63 1c01A9 ALA 61 HB3 -0.10 0.03 0.04 -0.04 1.41 1.34 1c01A9 ARG 62 H 0.01 0.21 0.09 -0.55 8.46 8.22 1c01A9 ARG 62 HA 0.05 0.05 0.61 -0.75 4.34 4.29 1c01A9 ARG 62 HB2 -0.02 0.01 0.24 -0.04 1.90 2.09 1c01A9 ARG 62 HB3 -0.04 0.01 0.14 -0.04 1.80 1.86 1c01A9 ARG 62 HG2 0.04 0.03 -0.00 -0.04 1.67 1.70 1c01A9 ARG 62 HG3 0.02 -0.02 0.01 -0.04 1.67 1.65 1c01A9 ARG 62 HD2 -0.04 0.01 0.02 -0.04 3.22 3.17 1c01A9 ARG 62 HD3 0.00 0.02 0.00 -0.04 3.22 3.20 1c01A9 ALA 63 H -0.00 0.49 0.39 -0.55 8.40 8.72 1c01A9 ALA 63 HA -0.08 0.03 0.70 -0.75 4.34 4.23 1c01A9 ALA 63 HB3 0.06 0.02 0.14 -0.04 1.41 1.59 1c01A9 CYS 64 H -0.15 0.33 -0.03 -0.55 8.50 8.11 1c01A9 CYS 64 HA -0.17 -0.13 0.34 -0.75 4.58 3.86 1c01A9 CYS 64 HB2 -0.14 0.06 0.03 -0.04 2.97 2.87 1c01A9 CYS 64 HB3 -0.19 -0.36 0.16 -0.04 2.97 2.54 1c01A9 ASN 65 H -0.20 -0.12 -0.64 -0.55 8.53 7.03 1c01A9 ASN 65 HA -0.06 0.01 0.47 -0.75 4.76 4.43 1c01A9 ASN 65 HB2 0.01 0.05 0.12 -0.04 2.88 3.02 1c01A9 ASN 65 HB3 -0.03 -0.14 0.08 -0.04 2.79 2.67 1c01A9 ASN 65 HD21 0.14 0.21 -0.04 -0.04 7.03 7.30 1c01A9 ASN 65 HD22 0.33 -0.15 -0.03 -0.04 7.74 7.85 1c01A9 PRO 66 HA -0.05 0.50 0.65 -0.51 4.44 5.03 1c01A9 PRO 66 HB2 -0.01 -0.05 0.13 -0.04 2.28 2.31 1c01A9 PRO 66 HB3 -0.04 0.21 0.31 -0.04 2.02 2.45 1c01A9 PRO 66 HG2 -0.00 -0.07 0.10 -0.04 2.03 2.02 1c01A9 PRO 66 HG3 -0.02 0.01 0.15 -0.04 2.03 2.13 1c01A9 PRO 66 HD2 0.00 -0.04 0.23 -0.04 3.68 3.83 1c01A9 PRO 66 HD3 -0.02 0.10 0.24 -0.04 3.65 3.92 1c01A9 PHE 67 H -0.09 0.20 0.13 -0.55 8.34 8.03 1c01A9 PHE 67 HA -0.37 0.13 0.56 -0.75 4.62 4.18 1c01A9 PHE 67 HB2 -2.23 -0.23 0.15 -0.04 3.15 0.80 1c01A9 PHE 67 HB3 -0.36 0.23 -0.24 -0.04 3.06 2.65 1c01A9 PHE 67 HD2 -0.41 0.02 -0.35 -0.04 7.28 6.50 1c01A9 PHE 67 HE2 0.19 -0.05 -0.21 -0.04 7.38 7.27 1c01A9 PHE 67 HZ 0.16 -0.18 -0.27 -0.04 7.32 6.98 1c01A9 GLY 68 H -1.32 0.02 0.12 -0.55 8.43 6.70 1c01A9 GLY 68 HA2 -0.07 0.16 0.49 -0.51 4.01 4.08 1c01A9 GLY 68 HA3 -0.26 0.02 0.29 -0.51 4.01 3.55 1c01A9 TRP 69 H -1.41 0.04 0.08 -0.55 7.97 6.14 1c01A9 TRP 69 HA -0.22 0.10 0.64 -0.75 4.62 4.39 1c01A9 TRP 69 HB2 -0.81 0.04 0.08 -0.04 3.23 2.50 1c01A9 TRP 69 HB3 -0.34 0.07 -0.03 -0.04 3.23 2.89 1c01A9 TRP 69 HD1 0.01 0.06 -0.37 -0.04 7.22 6.88 1c01A9 TRP 69 HE1 -0.44 0.05 -0.18 -0.04 10.20 9.59 1c01A9 TRP 69 HE3 -0.84 0.05 -0.02 -0.04 7.59 6.74 1c01A9 TRP 69 HZ2 -0.12 0.04 -0.07 -0.04 7.44 7.24 1c01A9 TRP 69 HZ3 -0.36 0.12 -0.08 -0.04 7.13 6.77 1c01A9 TRP 69 HH2 0.45 0.07 -0.05 -0.04 7.19 7.61 1c01A9 LYS 70 H 0.01 0.31 0.23 -0.55 8.42 8.41 1c01A9 LYS 70 HA 0.03 0.21 0.61 -0.75 4.32 4.42 1c01A9 LYS 70 HB2 0.03 0.19 0.13 -0.04 1.87 2.18 1c01A9 LYS 70 HB3 0.02 -0.18 -0.10 -0.04 1.79 1.48 1c01A9 LYS 70 HG2 0.04 -0.07 0.11 -0.04 1.46 1.50 1c01A9 LYS 70 HG3 0.04 -0.06 0.21 -0.04 1.46 1.60 1c01A9 LYS 70 HD2 0.15 0.13 0.06 -0.04 1.69 1.99 1c01A9 LYS 70 HD3 0.10 0.00 -0.01 -0.04 1.68 1.73 1c01A9 LYS 70 HE2 0.09 0.00 0.07 -0.04 2.99 3.11 1c01A9 LYS 70 HE3 0.20 0.00 0.03 -0.04 2.99 3.18 1c01A9 SER 71 H -0.04 0.36 -0.23 -0.55 8.46 8.01 1c01A9 SER 71 HA -0.15 0.01 0.72 -0.75 4.49 4.32 1c01A9 SER 71 HB2 -0.06 -0.01 -0.07 -0.04 3.95 3.77 1c01A9 SER 71 HB3 -0.04 -0.20 -0.03 -0.04 3.93 3.62 1c01A9 ILE 72 H -0.14 0.55 0.27 -0.55 8.25 8.39 1c01A9 ILE 72 HA -0.16 0.08 0.95 -0.75 4.18 4.30 1c01A9 ILE 72 HB -0.55 0.03 -0.11 -0.04 1.89 1.21 1c01A9 ILE 72 HG12 -0.10 -0.01 -0.29 -0.04 1.49 1.05 1c01A9 ILE 72 HG13 -0.29 0.21 0.01 -0.04 1.21 1.10 1c01A9 ILE 72 HG23 -0.17 0.02 0.02 -0.04 0.93 0.76 1c01A9 ILE 72 HD13 -0.54 -0.02 -0.08 -0.04 0.88 0.20 1c01A9 PHE 73 H 0.10 0.47 0.27 -0.55 8.34 8.62 1c01A9 PHE 73 HA -0.11 0.23 0.91 -0.75 4.62 4.90 1c01A9 PHE 73 HB2 -0.40 -0.08 0.04 -0.04 3.15 2.67 1c01A9 PHE 73 HB3 0.00 -0.10 0.09 -0.04 3.06 3.02 1c01A9 PHE 73 HD2 -0.12 -0.10 -0.18 -0.04 7.28 6.83 1c01A9 PHE 73 HE2 -0.05 -0.06 -0.13 -0.04 7.38 7.10 1c01A9 PHE 73 HZ -0.04 -0.04 -0.07 -0.04 7.32 7.13 1c01A9 ILE 74 H -0.53 0.36 0.14 -0.55 8.25 7.67 1c01A9 ILE 74 HA -0.03 0.10 0.98 -0.75 4.18 4.49 1c01A9 ILE 74 HB -0.05 -0.06 -0.04 -0.04 1.89 1.71 1c01A9 ILE 74 HG12 0.03 -0.09 -0.23 -0.04 1.49 1.15 1c01A9 ILE 74 HG13 -0.03 -0.05 -0.61 -0.04 1.21 0.48 1c01A9 ILE 74 HG23 0.14 0.05 -0.12 -0.04 0.93 0.96 1c01A9 ILE 74 HD13 0.24 0.01 -0.23 -0.04 0.88 0.85 1c01A9 GLN 75 H 0.02 0.53 0.22 -0.55 8.47 8.70 1c01A9 GLN 75 HA -0.05 0.05 0.44 -0.75 4.36 4.04 1c01A9 GLN 75 HB2 0.06 -0.04 0.15 -0.04 2.15 2.27 1c01A9 GLN 75 HB3 0.04 0.04 0.11 -0.04 2.02 2.16 1c01A9 GLN 75 HG2 0.14 0.00 -0.03 -0.04 2.40 2.47 1c01A9 GLN 75 HG3 0.10 -0.05 0.03 -0.04 2.39 2.43 1c01A9 GLN 75 HE21 0.07 0.00 0.03 -0.04 6.97 7.03 1c01A9 GLN 75 HE22 0.09 0.00 0.01 -0.04 7.69 7.75 1c01A9 CYS 76 H -0.02 0.15 0.07 -0.55 8.50 8.15 1c01A9 CYS 76 HA -0.04 0.28 0.69 -0.75 4.58 4.76 1c01A9 CYS 76 HB2 -0.06 0.04 -0.10 -0.04 2.97 2.81 1c01A9 CYS 76 HB3 -0.03 -0.01 0.07 -0.04 2.97 2.96