============================================================================= 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 0.162 -0.809 -1.143 -99.200 -91.000 TRP 6 1.040 4.701 -8.324 -6.497 -99.200 -91.000 TRP6 6 1.020 2.846 -6.899 -6.681 -99.200 -91.000 TYR 18 0.840 3.290 -4.506 3.621 -99.200 -91.000 HIS 27 0.900 8.612 -2.884 6.213 -99.200 -91.000 TYR 32 0.840 5.471 0.526 -4.985 -99.200 -91.000 PHE 34 1.000 -6.779 -0.629 -1.957 -99.200 -91.000 TYR 36 0.840 -13.697 -0.356 -2.504 -99.200 -91.000 TYR 44 0.840 -2.359 8.143 6.701 -99.200 -91.000 HIS 54 0.900 2.109 11.857 -1.135 -99.200 -91.000 PHE 57 1.000 -3.597 3.141 -3.533 -99.200 -91.000 PHE 67 1.000 6.139 2.797 -0.764 -99.200 -91.000 TRP 69 1.040 2.403 7.361 -0.883 -99.200 -91.000 TRP6 69 1.020 2.354 6.286 -2.965 -99.200 -91.000 PHE 73 1.000 -7.034 3.539 8.501 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1c01A11 SER 1 HA -0.22 -0.04 0.11 -0.75 4.49 3.59 1c01A11 SER 1 HB2 -0.03 -0.05 0.12 -0.04 3.95 3.94 1c01A11 SER 1 HB3 0.02 0.04 -0.01 -0.04 3.93 3.93 1c01A11 ALA 2 H -0.44 0.30 0.17 -0.55 8.40 7.89 1c01A11 ALA 2 HA 0.01 0.13 0.56 -0.75 4.34 4.29 1c01A11 ALA 2 HB3 -0.08 0.01 -0.18 -0.04 1.41 1.12 1c01A11 PHE 3 H 0.24 0.58 0.15 -0.55 8.34 8.76 1c01A11 PHE 3 HA 0.10 0.18 1.04 -0.75 4.62 5.18 1c01A11 PHE 3 HB2 0.38 -0.07 0.05 -0.04 3.15 3.48 1c01A11 PHE 3 HB3 0.19 0.09 0.28 -0.04 3.06 3.58 1c01A11 PHE 3 HD2 0.15 -0.09 -0.07 -0.04 7.28 7.23 1c01A11 PHE 3 HE2 0.12 -0.05 -0.18 -0.04 7.38 7.23 1c01A11 PHE 3 HZ 0.41 -0.03 -0.12 -0.04 7.32 7.54 1c01A11 THR 4 H -0.25 0.32 0.13 -0.55 8.28 7.92 1c01A11 THR 4 HA -0.34 0.09 0.74 -0.75 4.39 4.13 1c01A11 THR 4 HB -0.28 -0.02 -0.03 -0.04 4.32 3.95 1c01A11 THR 4 HG23 -0.83 -0.00 -0.12 -0.04 1.22 0.23 1c01A11 VAL 5 H -0.78 0.40 0.32 -0.55 8.24 7.63 1c01A11 VAL 5 HA -0.48 0.13 0.56 -0.75 4.13 3.58 1c01A11 VAL 5 HB -0.15 0.17 0.10 -0.04 2.12 2.20 1c01A11 VAL 5 HG13 -0.29 -0.02 -0.11 -0.04 0.97 0.51 1c01A11 VAL 5 HG23 -0.02 -0.06 -0.04 -0.04 0.95 0.80 1c01A11 TRP 6 H 0.18 0.40 0.22 -0.55 7.97 8.22 1c01A11 TRP 6 HA -0.06 0.30 0.98 -0.75 4.62 5.08 1c01A11 TRP 6 HB2 -0.15 -0.02 0.09 -0.04 3.23 3.11 1c01A11 TRP 6 HB3 -0.08 0.17 -0.08 -0.04 3.23 3.20 1c01A11 TRP 6 HD1 -0.05 0.13 -0.71 -0.04 7.22 6.55 1c01A11 TRP 6 HE1 -0.05 -0.06 -0.19 -0.04 10.20 9.86 1c01A11 TRP 6 HE3 -0.23 -0.01 -0.22 -0.04 7.59 7.09 1c01A11 TRP 6 HZ2 -0.07 -0.01 -0.13 -0.04 7.44 7.19 1c01A11 TRP 6 HZ3 -0.17 0.01 -0.40 -0.04 7.13 6.53 1c01A11 TRP 6 HH2 -0.10 -0.03 -0.16 -0.04 7.19 6.85 1c01A11 SER 7 H 0.11 0.33 0.12 -0.55 8.46 8.48 1c01A11 SER 7 HA 0.05 -0.08 0.29 -0.75 4.49 3.99 1c01A11 SER 7 HB2 0.05 -0.01 0.11 -0.04 3.95 4.06 1c01A11 SER 7 HB3 0.06 -0.03 0.13 -0.04 3.93 4.05 1c01A11 GLY 8 H 0.07 0.06 -0.16 -0.55 8.43 7.85 1c01A11 GLY 8 HA2 0.02 0.24 0.12 -0.51 4.01 3.89 1c01A11 GLY 8 HA3 0.04 0.15 0.43 -0.51 4.01 4.12 1c01A11 PRO 9 HA 0.02 0.15 0.38 -0.51 4.44 4.47 1c01A11 PRO 9 HB2 -0.00 0.09 -0.00 -0.04 2.28 2.32 1c01A11 PRO 9 HB3 0.01 0.05 0.08 -0.04 2.02 2.12 1c01A11 PRO 9 HG2 -0.03 0.01 0.10 -0.04 2.03 2.06 1c01A11 PRO 9 HG3 -0.01 0.06 0.09 -0.04 2.03 2.13 1c01A11 PRO 9 HD2 -0.04 -0.09 0.01 -0.04 3.68 3.52 1c01A11 PRO 9 HD3 -0.01 0.18 0.57 -0.04 3.65 4.35 1c01A11 GLY 10 H -0.06 0.01 -0.04 -0.55 8.43 7.79 1c01A11 GLY 10 HA2 -0.06 0.59 0.48 -0.51 4.01 4.51 1c01A11 GLY 10 HA3 -0.10 -0.04 0.34 -0.51 4.01 3.71 1c01A11 CYS 11 H -0.28 0.19 0.05 -0.55 8.50 7.92 1c01A11 CYS 11 HA -0.73 0.09 0.48 -0.75 4.58 3.66 1c01A11 CYS 11 HB2 -1.83 0.02 0.12 -0.04 2.97 1.24 1c01A11 CYS 11 HB3 -0.74 0.06 0.05 -0.04 2.97 2.29 1c01A11 ASN 12 H -0.26 0.18 -0.97 -0.55 8.53 6.93 1c01A11 ASN 12 HA -0.31 0.21 0.67 -0.75 4.76 4.58 1c01A11 ASN 12 HB2 -0.10 0.02 -0.04 -0.04 2.88 2.72 1c01A11 ASN 12 HB3 -0.10 -0.00 0.11 -0.04 2.79 2.76 1c01A11 ASN 12 HD21 -0.13 0.01 -0.09 -0.04 7.03 6.78 1c01A11 ASN 12 HD22 -0.11 0.03 -0.04 -0.04 7.74 7.58 1c01A11 ASN 13 H -0.03 0.04 0.06 -0.55 8.53 8.04 1c01A11 ASN 13 HA 0.03 0.00 0.32 -0.75 4.76 4.36 1c01A11 ASN 13 HB2 0.06 -0.11 0.24 -0.04 2.88 3.02 1c01A11 ASN 13 HB3 0.03 0.22 0.13 -0.04 2.79 3.13 1c01A11 ASN 13 HD21 0.00 -0.17 -0.85 -0.04 7.03 5.97 1c01A11 ASN 13 HD22 0.15 0.14 -0.45 -0.04 7.74 7.54 1c01A11 ARG 14 H 0.10 0.01 0.22 -0.55 8.46 8.24 1c01A11 ARG 14 HA 0.12 0.12 0.71 -0.75 4.34 4.53 1c01A11 ARG 14 HB2 0.03 0.05 0.15 -0.04 1.90 2.09 1c01A11 ARG 14 HB3 0.05 -0.03 0.12 -0.04 1.80 1.90 1c01A11 ARG 14 HG2 0.05 -0.12 0.14 -0.04 1.67 1.70 1c01A11 ARG 14 HG3 0.02 0.08 -0.23 -0.04 1.67 1.50 1c01A11 ARG 14 HD2 0.01 0.04 0.02 -0.04 3.22 3.25 1c01A11 ARG 14 HD3 0.02 -0.02 0.03 -0.04 3.22 3.22 1c01A11 ALA 15 H 0.04 0.07 0.19 -0.55 8.40 8.15 1c01A11 ALA 15 HA -0.71 0.30 0.84 -0.75 4.34 4.02 1c01A11 ALA 15 HB3 -0.15 -0.02 0.00 -0.04 1.41 1.20 1c01A11 GLU 16 H -0.61 0.24 0.21 -0.55 8.60 7.90 1c01A11 GLU 16 HA -0.19 -0.02 0.51 -0.75 4.29 3.84 1c01A11 GLU 16 HB2 -0.09 0.11 -0.12 -0.04 2.09 1.95 1c01A11 GLU 16 HB3 -0.04 -0.01 0.00 -0.04 1.99 1.90 1c01A11 GLU 16 HG2 -0.36 0.11 -0.17 -0.04 2.34 1.88 1c01A11 GLU 16 HG3 -0.17 -0.02 0.10 -0.04 2.34 2.21 1c01A11 ARG 17 H -0.21 0.12 0.15 -0.55 8.46 7.96 1c01A11 ARG 17 HA -0.12 0.21 0.81 -0.75 4.34 4.49 1c01A11 ARG 17 HB2 -0.14 -0.00 0.04 -0.04 1.90 1.76 1c01A11 ARG 17 HB3 -0.09 -0.00 -0.12 -0.04 1.80 1.55 1c01A11 ARG 17 HG2 -0.17 0.02 -0.16 -0.04 1.67 1.32 1c01A11 ARG 17 HG3 -0.19 -0.08 -0.16 -0.04 1.67 1.21 1c01A11 ARG 17 HD2 -0.09 0.01 -0.08 -0.04 3.22 3.01 1c01A11 ARG 17 HD3 -0.09 0.03 -0.13 -0.04 3.22 2.99 1c01A11 TYR 18 H 0.13 0.41 0.05 -0.55 8.29 8.33 1c01A11 TYR 18 HA 0.03 0.04 0.73 -0.75 4.56 4.61 1c01A11 TYR 18 HB2 0.31 0.15 0.21 -0.04 3.06 3.69 1c01A11 TYR 18 HB3 0.13 -0.02 0.06 -0.04 2.98 3.11 1c01A11 TYR 18 HD2 0.01 0.05 -0.23 -0.04 7.15 6.94 1c01A11 TYR 18 HE2 -0.09 0.12 -0.11 -0.04 6.85 6.74 1c01A11 SER 19 H 0.01 0.15 0.01 -0.55 8.46 8.08 1c01A11 SER 19 HA 0.07 0.19 0.75 -0.75 4.49 4.75 1c01A11 SER 19 HB2 -0.02 0.28 0.20 -0.04 3.95 4.37 1c01A11 SER 19 HB3 -0.01 -0.14 -0.04 -0.04 3.93 3.70 1c01A11 LYS 20 H 0.04 -0.04 -0.04 -0.55 8.42 7.83 1c01A11 LYS 20 HA -0.01 0.01 0.33 -0.75 4.32 3.89 1c01A11 LYS 20 HB2 0.01 -0.03 0.05 -0.04 1.87 1.86 1c01A11 LYS 20 HB3 0.04 -0.02 -0.09 -0.04 1.79 1.69 1c01A11 LYS 20 HG2 0.00 -0.00 -0.07 -0.04 1.46 1.35 1c01A11 LYS 20 HG3 0.02 -0.00 -0.06 -0.04 1.46 1.38 1c01A11 LYS 20 HD2 0.04 0.16 -0.18 -0.04 1.69 1.67 1c01A11 LYS 20 HD3 -0.00 -0.04 -1.14 -0.04 1.68 0.46 1c01A11 LYS 20 HE2 0.02 -0.02 -0.04 -0.04 2.99 2.91 1c01A11 LYS 20 HE3 0.03 -0.07 -0.06 -0.04 2.99 2.85 1c01A11 CYS 21 H -0.02 0.06 0.10 -0.55 8.50 8.09 1c01A11 CYS 21 HA -0.09 0.20 0.30 -0.75 4.58 4.23 1c01A11 CYS 21 HB2 -0.03 0.02 0.10 -0.04 2.97 3.01 1c01A11 CYS 21 HB3 -0.02 -0.05 0.21 -0.04 2.97 3.07 1c01A11 GLY 22 H -0.19 0.73 0.33 -0.55 8.43 8.74 1c01A11 GLY 22 HA2 -0.01 -0.03 0.35 -0.51 4.01 3.81 1c01A11 GLY 22 HA3 0.03 0.02 0.65 -0.51 4.01 4.20 1c01A11 CYS 23 H 0.06 0.23 0.10 -0.55 8.50 8.34 1c01A11 CYS 23 HA 0.07 0.19 0.76 -0.75 4.58 4.85 1c01A11 CYS 23 HB2 0.16 -0.02 -0.18 -0.04 2.97 2.89 1c01A11 CYS 23 HB3 0.32 0.05 -0.31 -0.04 2.97 3.00 1c01A11 SER 24 H 0.10 0.49 0.30 -0.55 8.46 8.80 1c01A11 SER 24 HA 0.10 0.08 0.62 -0.75 4.49 4.53 1c01A11 SER 24 HB2 0.22 0.07 0.02 -0.04 3.95 4.22 1c01A11 SER 24 HB3 0.12 0.08 -0.11 -0.04 3.93 3.98 1c01A11 ALA 25 H 0.10 0.15 0.18 -0.55 8.40 8.27 1c01A11 ALA 25 HA 0.01 0.07 0.87 -0.75 4.34 4.53 1c01A11 ALA 25 HB3 0.10 -0.00 0.15 -0.04 1.41 1.62 1c01A11 ILE 26 H -0.08 0.36 0.30 -0.55 8.25 8.27 1c01A11 ILE 26 HA -1.01 0.03 0.46 -0.75 4.18 2.90 1c01A11 ILE 26 HB 0.08 0.02 -0.15 -0.04 1.89 1.80 1c01A11 ILE 26 HG12 -0.46 0.05 -0.09 -0.04 1.49 0.95 1c01A11 ILE 26 HG13 -0.28 -0.00 -0.04 -0.04 1.21 0.85 1c01A11 ILE 26 HG23 -0.36 0.00 -0.20 -0.04 0.93 0.33 1c01A11 ILE 26 HD13 0.07 -0.01 -0.24 -0.04 0.88 0.66 1c01A11 HIS 27 H -0.16 -0.01 0.11 -0.55 8.41 7.80 1c01A11 HIS 27 HA 0.04 0.22 0.78 -0.75 4.63 4.91 1c01A11 HIS 27 HB2 0.13 -0.03 0.01 -0.04 3.26 3.34 1c01A11 HIS 27 HB3 0.07 -0.00 0.01 -0.04 3.20 3.24 1c01A11 HIS 27 HD2 0.20 -0.04 -0.02 -0.04 6.97 7.06 1c01A11 HIS 27 HE1 0.09 -0.09 -0.09 -0.04 7.75 7.62 1c01A11 GLN 28 H 0.05 -0.08 0.03 -0.55 8.47 7.93 1c01A11 GLN 28 HA 0.04 0.04 0.39 -0.75 4.36 4.07 1c01A11 GLN 28 HB2 -0.02 -0.03 -0.03 -0.04 2.15 2.03 1c01A11 GLN 28 HB3 -0.03 0.09 -0.67 -0.04 2.02 1.37 1c01A11 GLN 28 HG2 0.12 -0.10 -0.10 -0.04 2.40 2.27 1c01A11 GLN 28 HG3 0.01 0.11 -0.22 -0.04 2.39 2.25 1c01A11 GLN 28 HE21 0.07 0.02 -0.18 -0.04 6.97 6.84 1c01A11 GLN 28 HE22 0.04 -0.03 -0.04 -0.04 7.69 7.63 1c01A11 LYS 29 H 0.04 0.23 0.26 -0.55 8.42 8.40 1c01A11 LYS 29 HA 0.10 0.01 0.49 -0.75 4.32 4.17 1c01A11 LYS 29 HB2 0.08 0.03 0.07 -0.04 1.87 2.01 1c01A11 LYS 29 HB3 0.09 0.02 0.27 -0.04 1.79 2.14 1c01A11 LYS 29 HG2 0.20 0.02 0.14 -0.04 1.46 1.78 1c01A11 LYS 29 HG3 0.27 -0.08 0.04 -0.04 1.46 1.65 1c01A11 LYS 29 HD2 0.14 -0.04 0.04 -0.04 1.69 1.80 1c01A11 LYS 29 HD3 0.14 0.01 0.04 -0.04 1.68 1.83 1c01A11 LYS 29 HE2 0.09 0.03 0.11 -0.04 2.99 3.18 1c01A11 LYS 29 HE3 0.09 0.00 0.11 -0.04 2.99 3.15 1c01A11 GLY 30 H -0.09 0.30 -0.44 -0.55 8.43 7.65 1c01A11 GLY 30 HA2 0.02 0.20 0.77 -0.51 4.01 4.50 1c01A11 GLY 30 HA3 -0.02 -0.19 -0.45 -0.51 4.01 2.85 1c01A11 GLY 31 H -0.05 0.17 0.00 -0.55 8.43 8.01 1c01A11 GLY 31 HA2 -0.32 0.13 0.57 -0.51 4.01 3.88 1c01A11 GLY 31 HA3 -0.01 -0.09 -0.18 -0.51 4.01 3.23 1c01A11 TYR 32 H 0.08 0.32 -0.10 -0.55 8.29 8.04 1c01A11 TYR 32 HA -0.07 0.23 0.87 -0.75 4.56 4.84 1c01A11 TYR 32 HB2 0.39 -0.11 -0.04 -0.04 3.06 3.27 1c01A11 TYR 32 HB3 0.48 0.01 -0.05 -0.04 2.98 3.38 1c01A11 TYR 32 HD2 0.23 -0.11 -0.19 -0.04 7.15 7.04 1c01A11 TYR 32 HE2 -0.06 0.13 -0.50 -0.04 6.85 6.38 1c01A11 ASP 33 H -0.21 0.82 0.32 -0.55 8.40 8.78 1c01A11 ASP 33 HA 0.08 0.22 1.20 -0.75 4.63 5.38 1c01A11 ASP 33 HB2 0.32 0.04 -0.04 -0.04 2.71 2.99 1c01A11 ASP 33 HB3 0.25 -0.04 0.01 -0.04 2.70 2.89 1c01A11 PHE 34 H 0.04 0.39 0.21 -0.55 8.34 8.43 1c01A11 PHE 34 HA 0.07 0.24 0.93 -0.75 4.62 5.11 1c01A11 PHE 34 HB2 -0.44 0.07 -0.09 -0.04 3.15 2.66 1c01A11 PHE 34 HB3 -0.41 -0.12 0.09 -0.04 3.06 2.58 1c01A11 PHE 34 HD2 0.21 -0.01 -0.35 -0.04 7.28 7.09 1c01A11 PHE 34 HE2 0.25 -0.04 -0.35 -0.04 7.38 7.19 1c01A11 PHE 34 HZ 0.21 0.16 -0.21 -0.04 7.32 7.45 1c01A11 SER 35 H -1.33 0.36 0.16 -0.55 8.46 7.11 1c01A11 SER 35 HA -0.15 -0.02 0.83 -0.75 4.49 4.39 1c01A11 SER 35 HB2 -0.15 0.06 0.02 -0.04 3.95 3.84 1c01A11 SER 35 HB3 -0.16 0.03 -0.12 -0.04 3.93 3.64 1c01A11 TYR 36 H 0.05 0.07 0.18 -0.55 8.29 8.04 1c01A11 TYR 36 HA 0.00 0.33 0.77 -0.75 4.56 4.91 1c01A11 TYR 36 HB2 0.37 -0.11 -0.39 -0.04 3.06 2.89 1c01A11 TYR 36 HB3 0.11 -0.12 0.05 -0.04 2.98 2.98 1c01A11 TYR 36 HD2 0.20 0.05 -0.16 -0.04 7.15 7.19 1c01A11 TYR 36 HE2 0.08 0.03 -0.27 -0.04 6.85 6.64 1c01A11 THR 37 H -0.82 0.23 0.04 -0.55 8.28 7.18 1c01A11 THR 37 HA -0.21 0.08 0.45 -0.75 4.39 3.95 1c01A11 THR 37 HB -0.12 0.11 -0.05 -0.04 4.32 4.22 1c01A11 THR 37 HG23 -0.16 -0.01 -0.04 -0.04 1.22 0.97 1c01A11 GLY 38 H -1.46 0.16 0.01 -0.55 8.43 6.60 1c01A11 GLY 38 HA2 -0.13 0.03 0.36 -0.51 4.01 3.75 1c01A11 GLY 38 HA3 -0.17 0.18 0.61 -0.51 4.01 4.12 1c01A11 GLN 39 H -0.38 0.15 -0.89 -0.55 8.47 6.80 1c01A11 GLN 39 HA -0.00 0.01 0.56 -0.75 4.36 4.18 1c01A11 GLN 39 HB2 -0.10 0.04 0.10 -0.04 2.15 2.14 1c01A11 GLN 39 HB3 0.00 0.15 -0.03 -0.04 2.02 2.10 1c01A11 GLN 39 HG2 -0.05 0.16 -0.02 -0.04 2.40 2.45 1c01A11 GLN 39 HG3 -0.03 -0.12 -0.18 -0.04 2.39 2.01 1c01A11 GLN 39 HE21 -0.06 -0.01 -0.32 -0.04 6.97 6.54 1c01A11 GLN 39 HE22 -0.09 0.09 0.07 -0.04 7.69 7.72 1c01A11 THR 40 H 0.15 0.11 0.22 -0.55 8.28 8.21 1c01A11 THR 40 HA 0.45 0.11 0.68 -0.75 4.39 4.87 1c01A11 THR 40 HB 0.15 -0.02 0.06 -0.04 4.32 4.47 1c01A11 THR 40 HG23 0.07 -0.01 0.09 -0.04 1.22 1.34 1c01A11 ALA 41 H 0.05 0.52 0.32 -0.55 8.40 8.75 1c01A11 ALA 41 HA 0.12 0.22 0.79 -0.75 4.34 4.70 1c01A11 ALA 41 HB3 0.07 -0.01 -0.07 -0.04 1.41 1.37 1c01A11 ALA 42 H 0.19 0.52 0.37 -0.55 8.40 8.93 1c01A11 ALA 42 HA -0.31 0.12 1.02 -0.75 4.34 4.41 1c01A11 ALA 42 HB3 -0.14 0.00 0.08 -0.04 1.41 1.31 1c01A11 LEU 43 H -0.57 0.66 0.40 -0.55 8.37 8.32 1c01A11 LEU 43 HA -0.42 0.13 1.08 -0.75 4.35 4.39 1c01A11 LEU 43 HB2 -1.08 -0.03 -0.16 -0.04 1.64 0.33 1c01A11 LEU 43 HB3 -1.03 -0.07 0.15 -0.04 1.64 0.65 1c01A11 LEU 43 HG -2.03 -0.01 -0.21 -0.04 1.64 -0.65 1c01A11 LEU 43 HD13 -0.61 0.06 -0.04 -0.04 0.93 0.30 1c01A11 LEU 43 HD23 -2.00 -0.01 -0.14 -0.04 0.89 -1.30 1c01A11 TYR 44 H -0.00 0.34 0.24 -0.55 8.29 8.31 1c01A11 TYR 44 HA -0.00 0.02 0.72 -0.75 4.56 4.54 1c01A11 TYR 44 HB2 -0.02 -0.07 0.05 -0.04 3.06 2.98 1c01A11 TYR 44 HB3 -0.00 0.11 -0.07 -0.04 2.98 2.97 1c01A11 TYR 44 HD2 -0.02 0.09 -0.29 -0.04 7.15 6.88 1c01A11 TYR 44 HE2 -0.09 -0.09 -0.23 -0.04 6.85 6.40 1c01A11 ASN 45 H 0.20 0.24 0.18 -0.55 8.53 8.61 1c01A11 ASN 45 HA 0.12 0.00 0.56 -0.75 4.76 4.69 1c01A11 ASN 45 HB2 0.23 0.01 0.16 -0.04 2.88 3.24 1c01A11 ASN 45 HB3 0.13 0.01 0.09 -0.04 2.79 2.97 1c01A11 ASN 45 HD21 0.24 -0.01 0.04 -0.04 7.03 7.25 1c01A11 ASN 45 HD22 -0.12 -0.02 0.01 -0.04 7.74 7.57 1c01A11 GLN 46 H 0.14 0.08 -0.09 -0.55 8.47 8.06 1c01A11 GLN 46 HA 0.04 0.09 0.47 -0.75 4.36 4.21 1c01A11 GLN 46 HB2 0.04 -0.02 0.03 -0.04 2.15 2.16 1c01A11 GLN 46 HB3 0.05 0.03 0.06 -0.04 2.02 2.11 1c01A11 GLN 46 HG2 0.08 -0.14 -0.20 -0.04 2.40 2.10 1c01A11 GLN 46 HG3 0.05 0.02 -0.07 -0.04 2.39 2.35 1c01A11 GLN 46 HE21 0.07 -0.14 0.08 -0.04 6.97 6.95 1c01A11 GLN 46 HE22 0.11 0.09 0.18 -0.04 7.69 8.03 1c01A11 ALA 47 H 0.04 0.10 0.07 -0.55 8.40 8.07 1c01A11 ALA 47 HA 0.06 0.07 0.25 -0.75 4.34 3.97 1c01A11 ALA 47 HB3 0.05 0.02 0.06 -0.04 1.41 1.50 1c01A11 GLY 48 H 0.05 0.15 0.02 -0.55 8.43 8.10 1c01A11 GLY 48 HA2 0.02 -0.00 0.17 -0.51 4.01 3.69 1c01A11 GLY 48 HA3 0.00 0.06 0.23 -0.51 4.01 3.80 1c01A11 CYS 49 H -0.01 -0.02 -0.54 -0.55 8.50 7.37 1c01A11 CYS 49 HA -0.39 0.00 0.11 -0.75 4.58 3.55 1c01A11 CYS 49 HB2 -0.54 0.02 -0.00 -0.04 2.97 2.41 1c01A11 CYS 49 HB3 -0.01 -0.13 -0.21 -0.04 2.97 2.58 1c01A11 SER 50 H -0.17 0.21 -0.33 -0.55 8.46 7.63 1c01A11 SER 50 HA -0.17 0.10 0.44 -0.75 4.49 4.11 1c01A11 SER 50 HB2 -0.04 0.02 -0.00 -0.04 3.95 3.89 1c01A11 SER 50 HB3 -0.05 -0.17 0.14 -0.04 3.93 3.81 1c01A11 GLY 51 H -0.05 0.04 0.09 -0.55 8.43 7.96 1c01A11 GLY 51 HA2 -0.00 0.08 0.46 -0.51 4.01 4.03 1c01A11 GLY 51 HA3 -0.00 -0.01 0.30 -0.51 4.01 3.79 1c01A11 VAL 52 H 0.07 0.05 0.09 -0.55 8.24 7.91 1c01A11 VAL 52 HA 0.03 -0.07 0.42 -0.75 4.13 3.75 1c01A11 VAL 52 HB 0.05 0.17 0.06 -0.04 2.12 2.35 1c01A11 VAL 52 HG13 0.00 0.04 -0.02 -0.04 0.97 0.95 1c01A11 VAL 52 HG23 0.01 -0.03 -0.07 -0.04 0.95 0.82 1c01A11 ALA 53 H -0.05 0.01 0.08 -0.55 8.40 7.90 1c01A11 ALA 53 HA -0.54 0.08 0.41 -0.75 4.34 3.54 1c01A11 ALA 53 HB3 -0.39 -0.00 0.04 -0.04 1.41 1.02 1c01A11 HIS 54 H -0.23 0.23 0.30 -0.55 8.41 8.16 1c01A11 HIS 54 HA -0.02 0.16 0.84 -0.75 4.63 4.85 1c01A11 HIS 54 HB2 0.12 -0.16 0.03 -0.04 3.26 3.21 1c01A11 HIS 54 HB3 0.32 0.07 0.17 -0.04 3.20 3.71 1c01A11 HIS 54 HD2 0.39 -0.04 -0.23 -0.04 6.97 7.04 1c01A11 HIS 54 HE1 -0.13 -0.02 0.04 -0.04 7.75 7.60 1c01A11 THR 55 H -0.19 0.37 0.43 -0.55 8.28 8.34 1c01A11 THR 55 HA -0.14 0.18 0.75 -0.75 4.39 4.43 1c01A11 THR 55 HB -0.75 -0.02 0.00 -0.04 4.32 3.51 1c01A11 THR 55 HG23 -0.33 0.01 -0.03 -0.04 1.22 0.83 1c01A11 ARG 56 H -0.37 0.26 0.15 -0.55 8.46 7.94 1c01A11 ARG 56 HA -0.57 0.06 0.91 -0.75 4.34 3.98 1c01A11 ARG 56 HB2 -0.20 -0.02 0.06 -0.04 1.90 1.70 1c01A11 ARG 56 HB3 -0.20 0.13 0.04 -0.04 1.80 1.73 1c01A11 ARG 56 HG2 -0.30 -0.05 0.10 -0.04 1.67 1.38 1c01A11 ARG 56 HG3 -0.26 -0.10 -0.57 -0.04 1.67 0.69 1c01A11 ARG 56 HD2 -0.13 0.01 -0.08 -0.04 3.22 2.98 1c01A11 ARG 56 HD3 -0.12 0.04 -0.05 -0.04 3.22 3.04 1c01A11 PHE 57 H -0.60 0.40 0.20 -0.55 8.34 7.79 1c01A11 PHE 57 HA -0.27 0.12 0.82 -0.75 4.62 4.54 1c01A11 PHE 57 HB2 -1.76 0.04 -0.01 -0.04 3.15 1.38 1c01A11 PHE 57 HB3 -0.95 -0.06 -0.02 -0.04 3.06 1.99 1c01A11 PHE 57 HD2 -0.38 0.04 -0.11 -0.04 7.28 6.79 1c01A11 PHE 57 HE2 -0.22 0.03 -0.13 -0.04 7.38 7.02 1c01A11 PHE 57 HZ -0.25 0.03 -0.13 -0.04 7.32 6.93 1c01A11 GLY 58 H 0.01 0.13 0.17 -0.55 8.43 8.20 1c01A11 GLY 58 HA2 0.06 0.12 0.55 -0.51 4.01 4.23 1c01A11 GLY 58 HA3 -0.18 0.06 0.29 -0.51 4.01 3.67 1c01A11 SER 59 H 0.18 0.05 0.04 -0.55 8.46 8.19 1c01A11 SER 59 HA 0.10 0.04 0.50 -0.75 4.49 4.37 1c01A11 SER 59 HB2 0.03 0.07 -0.01 -0.04 3.95 3.99 1c01A11 SER 59 HB3 -0.10 0.15 -0.10 -0.04 3.93 3.84 1c01A11 SER 60 H 0.20 0.11 0.13 -0.55 8.46 8.36 1c01A11 SER 60 HA 0.13 0.06 0.16 -0.75 4.49 4.09 1c01A11 SER 60 HB2 0.07 0.01 0.23 -0.04 3.95 4.21 1c01A11 SER 60 HB3 0.03 0.11 0.18 -0.04 3.93 4.21 1c01A11 ALA 61 H 0.15 0.08 0.17 -0.55 8.40 8.26 1c01A11 ALA 61 HA 0.04 0.15 0.91 -0.75 4.34 4.69 1c01A11 ALA 61 HB3 -0.11 0.01 0.12 -0.04 1.41 1.39 1c01A11 ARG 62 H 0.04 0.22 0.08 -0.55 8.46 8.25 1c01A11 ARG 62 HA 0.07 0.04 0.69 -0.75 4.34 4.39 1c01A11 ARG 62 HB2 0.02 -0.00 0.21 -0.04 1.90 2.09 1c01A11 ARG 62 HB3 -0.00 0.04 0.13 -0.04 1.80 1.93 1c01A11 ARG 62 HG2 0.06 0.01 -0.00 -0.04 1.67 1.70 1c01A11 ARG 62 HG3 0.03 -0.02 -0.05 -0.04 1.67 1.59 1c01A11 ARG 62 HD2 0.01 0.00 0.03 -0.04 3.22 3.22 1c01A11 ARG 62 HD3 -0.00 0.01 0.01 -0.04 3.22 3.20 1c01A11 ALA 63 H 0.10 0.44 0.40 -0.55 8.40 8.79 1c01A11 ALA 63 HA 0.10 0.08 0.71 -0.75 4.34 4.47 1c01A11 ALA 63 HB3 0.25 0.01 0.13 -0.04 1.41 1.76 1c01A11 CYS 64 H 0.14 0.13 0.15 -0.55 8.50 8.37 1c01A11 CYS 64 HA -0.00 -0.05 0.66 -0.75 4.58 4.43 1c01A11 CYS 64 HB2 -0.04 0.05 0.09 -0.04 2.97 3.03 1c01A11 CYS 64 HB3 -0.12 -0.37 0.26 -0.04 2.97 2.69 1c01A11 ASN 65 H 0.34 -0.03 0.09 -0.55 8.53 8.38 1c01A11 ASN 65 HA 0.15 0.01 0.44 -0.75 4.76 4.61 1c01A11 ASN 65 HB2 0.37 0.04 0.10 -0.04 2.88 3.35 1c01A11 ASN 65 HB3 0.18 0.09 0.21 -0.04 2.79 3.22 1c01A11 ASN 65 HD21 0.11 -0.03 0.02 -0.04 7.03 7.09 1c01A11 ASN 65 HD22 0.11 0.07 0.05 -0.04 7.74 7.93 1c01A11 PRO 66 HA 0.31 0.27 0.57 -0.51 4.44 5.08 1c01A11 PRO 66 HB2 0.07 0.12 0.02 -0.04 2.28 2.45 1c01A11 PRO 66 HB3 0.11 0.03 0.17 -0.04 2.02 2.29 1c01A11 PRO 66 HG2 0.04 0.01 0.07 -0.04 2.03 2.11 1c01A11 PRO 66 HG3 0.07 0.02 0.07 -0.04 2.03 2.15 1c01A11 PRO 66 HD2 0.10 0.04 0.22 -0.04 3.68 4.00 1c01A11 PRO 66 HD3 0.10 0.09 0.08 -0.04 3.65 3.88 1c01A11 PHE 67 H 0.32 0.12 0.01 -0.55 8.34 8.25 1c01A11 PHE 67 HA -0.56 0.09 0.39 -0.75 4.62 3.78 1c01A11 PHE 67 HB2 0.19 0.06 -0.00 -0.04 3.15 3.35 1c01A11 PHE 67 HB3 -0.03 0.04 -0.06 -0.04 3.06 2.98 1c01A11 PHE 67 HD2 -0.39 0.08 -0.09 -0.04 7.28 6.84 1c01A11 PHE 67 HE2 0.20 0.06 -0.27 -0.04 7.38 7.34 1c01A11 PHE 67 HZ 0.11 -0.06 -0.34 -0.04 7.32 6.99 1c01A11 GLY 68 H -1.31 -0.01 0.10 -0.55 8.43 6.66 1c01A11 GLY 68 HA2 -0.72 0.13 0.46 -0.51 4.01 3.37 1c01A11 GLY 68 HA3 -1.45 0.03 0.28 -0.51 4.01 2.36 1c01A11 TRP 69 H -1.71 -0.03 0.11 -0.55 7.97 5.80 1c01A11 TRP 69 HA -0.45 0.19 0.77 -0.75 4.62 4.37 1c01A11 TRP 69 HB2 -0.85 -0.03 -0.10 -0.04 3.23 2.21 1c01A11 TRP 69 HB3 -0.34 0.14 -0.01 -0.04 3.23 2.97 1c01A11 TRP 69 HD1 -0.38 -0.08 -0.25 -0.04 7.22 6.47 1c01A11 TRP 69 HE1 -0.35 -0.05 -0.13 -0.04 10.20 9.63 1c01A11 TRP 69 HE3 -0.80 -0.02 -0.13 -0.04 7.59 6.60 1c01A11 TRP 69 HZ2 -0.06 0.01 -0.11 -0.04 7.44 7.24 1c01A11 TRP 69 HZ3 -0.09 0.07 -0.12 -0.04 7.13 6.95 1c01A11 TRP 69 HH2 0.04 0.02 -0.09 -0.04 7.19 7.12 1c01A11 LYS 70 H 0.11 0.29 0.25 -0.55 8.42 8.52 1c01A11 LYS 70 HA 0.30 0.15 0.68 -0.75 4.32 4.70 1c01A11 LYS 70 HB2 0.07 0.23 -0.40 -0.04 1.87 1.73 1c01A11 LYS 70 HB3 0.10 -0.22 -0.16 -0.04 1.79 1.47 1c01A11 LYS 70 HG2 0.10 -0.11 0.02 -0.04 1.46 1.43 1c01A11 LYS 70 HG3 0.14 0.13 0.14 -0.04 1.46 1.83 1c01A11 LYS 70 HD2 0.03 -0.05 -0.05 -0.04 1.69 1.59 1c01A11 LYS 70 HD3 -0.01 0.20 -0.20 -0.04 1.68 1.63 1c01A11 LYS 70 HE2 0.01 -0.00 -0.01 -0.04 2.99 2.95 1c01A11 LYS 70 HE3 0.04 -0.17 0.06 -0.04 2.99 2.88 1c01A11 SER 71 H 0.12 0.46 0.29 -0.55 8.46 8.77 1c01A11 SER 71 HA 0.03 0.10 0.87 -0.75 4.49 4.74 1c01A11 SER 71 HB2 0.06 0.03 -0.12 -0.04 3.95 3.88 1c01A11 SER 71 HB3 0.06 -0.06 -0.12 -0.04 3.93 3.76 1c01A11 ILE 72 H 0.02 0.54 0.32 -0.55 8.25 8.58 1c01A11 ILE 72 HA -0.03 0.06 1.03 -0.75 4.18 4.49 1c01A11 ILE 72 HB -0.43 -0.01 -0.10 -0.04 1.89 1.30 1c01A11 ILE 72 HG12 -0.01 -0.00 -0.33 -0.04 1.49 1.10 1c01A11 ILE 72 HG13 -0.18 0.23 0.01 -0.04 1.21 1.24 1c01A11 ILE 72 HG23 -0.05 0.02 0.06 -0.04 0.93 0.92 1c01A11 ILE 72 HD13 -0.48 -0.02 -0.11 -0.04 0.88 0.23 1c01A11 PHE 73 H 0.21 0.57 0.33 -0.55 8.34 8.90 1c01A11 PHE 73 HA 0.06 0.21 1.02 -0.75 4.62 5.17 1c01A11 PHE 73 HB2 0.17 -0.02 0.06 -0.04 3.15 3.32 1c01A11 PHE 73 HB3 0.20 -0.13 0.28 -0.04 3.06 3.37 1c01A11 PHE 73 HD2 0.04 -0.14 -0.06 -0.04 7.28 7.08 1c01A11 PHE 73 HE2 0.03 -0.05 -0.06 -0.04 7.38 7.25 1c01A11 PHE 73 HZ 0.03 -0.04 -0.05 -0.04 7.32 7.22 1c01A11 ILE 74 H -0.18 0.33 0.26 -0.55 8.25 8.11 1c01A11 ILE 74 HA -0.05 0.06 0.80 -0.75 4.18 4.24 1c01A11 ILE 74 HB -0.05 0.22 -0.20 -0.04 1.89 1.83 1c01A11 ILE 74 HG12 0.08 -0.05 -0.25 -0.04 1.49 1.23 1c01A11 ILE 74 HG13 0.13 0.03 -0.15 -0.04 1.21 1.18 1c01A11 ILE 74 HG23 0.02 0.02 -0.19 -0.04 0.93 0.74 1c01A11 ILE 74 HD13 0.28 -0.01 -0.17 -0.04 0.88 0.94 1c01A11 GLN 75 H -0.08 0.27 0.19 -0.55 8.47 8.30 1c01A11 GLN 75 HA -0.24 0.11 0.79 -0.75 4.36 4.26 1c01A11 GLN 75 HB2 0.00 -0.01 0.12 -0.04 2.15 2.22 1c01A11 GLN 75 HB3 -0.01 -0.06 0.11 -0.04 2.02 2.02 1c01A11 GLN 75 HG2 -0.27 0.01 -0.14 -0.04 2.40 1.97 1c01A11 GLN 75 HG3 -0.13 0.13 -0.06 -0.04 2.39 2.29 1c01A11 GLN 75 HE21 0.18 0.02 -0.00 -0.04 6.97 7.13 1c01A11 GLN 75 HE22 0.17 -0.03 -0.01 -0.04 7.69 7.77 1c01A11 CYS 76 H -0.05 0.22 0.07 -0.55 8.50 8.20 1c01A11 CYS 76 HA -0.04 0.23 0.48 -0.75 4.58 4.50 1c01A11 CYS 76 HB2 -0.03 0.03 0.07 -0.04 2.97 3.00 1c01A11 CYS 76 HB3 -0.05 0.12 -0.26 -0.04 2.97 2.74