============================================================================= 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 0.248 -0.823 -1.191 -99.200 -91.000 TRP 6 1.040 4.901 -8.165 -6.278 -99.200 -91.000 TRP6 6 1.020 2.936 -6.950 -6.688 -99.200 -91.000 TYR 18 0.840 2.623 -4.121 4.056 -99.200 -91.000 HIS 27 0.900 8.667 -3.622 6.527 -99.200 -91.000 TYR 32 0.840 2.609 1.446 -5.547 -99.200 -91.000 PHE 34 1.000 -6.526 -1.194 -1.864 -99.200 -91.000 TYR 36 0.840 -13.538 -0.485 -1.729 -99.200 -91.000 TYR 44 0.840 0.075 6.565 6.268 -99.200 -91.000 HIS 54 0.900 0.880 12.479 -2.420 -99.200 -91.000 PHE 57 1.000 -3.911 2.545 -3.791 -99.200 -91.000 PHE 67 1.000 4.947 2.712 -0.882 -99.200 -91.000 TRP 69 1.040 2.689 7.790 -0.917 -99.200 -91.000 TRP6 69 1.020 2.358 6.589 -2.899 -99.200 -91.000 PHE 73 1.000 -6.374 4.163 8.523 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1c01A12 SER 1 HA -0.23 -0.11 0.21 -0.75 4.49 3.60 1c01A12 SER 1 HB2 0.32 -0.07 -0.21 -0.04 3.95 3.95 1c01A12 SER 1 HB3 0.16 0.01 -0.23 -0.04 3.93 3.83 1c01A12 ALA 2 H -1.27 -0.05 -0.05 -0.55 8.40 6.49 1c01A12 ALA 2 HA -0.10 0.09 0.51 -0.75 4.34 4.09 1c01A12 ALA 2 HB3 -0.21 0.02 -0.05 -0.04 1.41 1.13 1c01A12 PHE 3 H 0.25 0.62 0.02 -0.55 8.34 8.67 1c01A12 PHE 3 HA 0.23 0.12 0.77 -0.75 4.62 4.98 1c01A12 PHE 3 HB2 0.51 -0.08 0.06 -0.04 3.15 3.60 1c01A12 PHE 3 HB3 0.25 0.09 0.21 -0.04 3.06 3.56 1c01A12 PHE 3 HD2 0.29 -0.10 -0.13 -0.04 7.28 7.31 1c01A12 PHE 3 HE2 0.15 -0.04 -0.20 -0.04 7.38 7.24 1c01A12 PHE 3 HZ -0.01 -0.01 -0.18 -0.04 7.32 7.08 1c01A12 THR 4 H -0.27 0.39 0.18 -0.55 8.28 8.03 1c01A12 THR 4 HA -0.40 0.03 0.69 -0.75 4.39 3.95 1c01A12 THR 4 HB -0.25 -0.09 0.00 -0.04 4.32 3.94 1c01A12 THR 4 HG23 -0.82 0.00 -0.08 -0.04 1.22 0.29 1c01A12 VAL 5 H -0.85 0.54 0.37 -0.55 8.24 7.76 1c01A12 VAL 5 HA -0.21 0.10 0.77 -0.75 4.13 4.04 1c01A12 VAL 5 HB -0.24 0.06 -0.05 -0.04 2.12 1.85 1c01A12 VAL 5 HG13 0.11 -0.04 -0.22 -0.04 0.97 0.77 1c01A12 VAL 5 HG23 0.08 -0.00 -0.14 -0.04 0.95 0.84 1c01A12 TRP 6 H 0.47 0.78 0.29 -0.55 7.97 8.97 1c01A12 TRP 6 HA 0.01 0.38 0.93 -0.75 4.62 5.19 1c01A12 TRP 6 HB2 0.02 0.09 0.13 -0.04 3.23 3.42 1c01A12 TRP 6 HB3 0.01 -0.11 -0.06 -0.04 3.23 3.02 1c01A12 TRP 6 HD1 -0.02 0.23 -0.79 -0.04 7.22 6.60 1c01A12 TRP 6 HE1 -0.03 0.04 -0.26 -0.04 10.20 9.91 1c01A12 TRP 6 HE3 -0.01 0.19 -0.36 -0.04 7.59 7.36 1c01A12 TRP 6 HZ2 -0.05 0.03 -0.13 -0.04 7.44 7.25 1c01A12 TRP 6 HZ3 -0.09 -0.02 -0.25 -0.04 7.13 6.72 1c01A12 TRP 6 HH2 -0.08 0.01 -0.12 -0.04 7.19 6.95 1c01A12 SER 7 H 0.18 0.19 0.16 -0.55 8.46 8.44 1c01A12 SER 7 HA 0.13 -0.03 0.23 -0.75 4.49 4.06 1c01A12 SER 7 HB2 0.09 0.06 0.16 -0.04 3.95 4.21 1c01A12 SER 7 HB3 0.09 -0.03 0.12 -0.04 3.93 4.06 1c01A12 GLY 8 H 0.23 -0.03 -0.99 -0.55 8.43 7.10 1c01A12 GLY 8 HA2 0.11 0.21 0.02 -0.51 4.01 3.85 1c01A12 GLY 8 HA3 0.11 0.20 0.52 -0.51 4.01 4.33 1c01A12 PRO 9 HA 0.05 0.14 0.35 -0.51 4.44 4.47 1c01A12 PRO 9 HB2 -0.00 0.05 0.01 -0.04 2.28 2.30 1c01A12 PRO 9 HB3 0.02 0.07 0.09 -0.04 2.02 2.16 1c01A12 PRO 9 HG2 -0.02 -0.01 0.10 -0.04 2.03 2.07 1c01A12 PRO 9 HG3 0.00 0.08 0.11 -0.04 2.03 2.18 1c01A12 PRO 9 HD2 -0.01 -0.09 0.00 -0.04 3.68 3.54 1c01A12 PRO 9 HD3 0.02 0.21 0.55 -0.04 3.65 4.39 1c01A12 GLY 10 H -0.05 0.06 0.04 -0.55 8.43 7.94 1c01A12 GLY 10 HA2 -0.08 0.50 0.79 -0.51 4.01 4.71 1c01A12 GLY 10 HA3 -0.14 -0.03 0.35 -0.51 4.01 3.68 1c01A12 CYS 11 H -0.37 0.20 0.00 -0.55 8.50 7.78 1c01A12 CYS 11 HA -1.49 0.14 0.65 -0.75 4.58 3.14 1c01A12 CYS 11 HB2 -0.76 0.00 0.14 -0.04 2.97 2.31 1c01A12 CYS 11 HB3 -2.26 0.04 0.03 -0.04 2.97 0.73 1c01A12 ASN 12 H -0.44 0.07 -0.34 -0.55 8.53 7.27 1c01A12 ASN 12 HA -0.26 0.21 0.71 -0.75 4.76 4.67 1c01A12 ASN 12 HB2 -0.12 -0.12 -0.07 -0.04 2.88 2.53 1c01A12 ASN 12 HB3 -0.10 0.05 -0.07 -0.04 2.79 2.64 1c01A12 ASN 12 HD21 -0.15 -0.01 -0.07 -0.04 7.03 6.75 1c01A12 ASN 12 HD22 -0.12 0.02 -0.01 -0.04 7.74 7.59 1c01A12 ASN 13 H -0.05 -0.08 -0.08 -0.55 8.53 7.77 1c01A12 ASN 13 HA 0.06 0.08 0.26 -0.75 4.76 4.41 1c01A12 ASN 13 HB2 0.09 -0.04 0.16 -0.04 2.88 3.05 1c01A12 ASN 13 HB3 0.04 0.04 0.03 -0.04 2.79 2.86 1c01A12 ASN 13 HD21 -0.03 -0.31 -0.21 -0.04 7.03 6.44 1c01A12 ASN 13 HD22 0.17 0.24 -0.13 -0.04 7.74 7.98 1c01A12 ARG 14 H 0.14 0.08 0.11 -0.55 8.46 8.24 1c01A12 ARG 14 HA 0.08 0.05 0.42 -0.75 4.34 4.14 1c01A12 ARG 14 HB2 0.09 -0.26 0.20 -0.04 1.90 1.88 1c01A12 ARG 14 HB3 0.03 0.09 -0.01 -0.04 1.80 1.87 1c01A12 ARG 14 HG2 0.04 0.06 0.07 -0.04 1.67 1.80 1c01A12 ARG 14 HG3 0.07 -0.02 0.12 -0.04 1.67 1.80 1c01A12 ARG 14 HD2 0.05 -0.02 0.05 -0.04 3.22 3.26 1c01A12 ARG 14 HD3 0.03 0.02 0.01 -0.04 3.22 3.24 1c01A12 ALA 15 H 0.04 0.11 0.20 -0.55 8.40 8.20 1c01A12 ALA 15 HA -0.36 0.14 0.74 -0.75 4.34 4.11 1c01A12 ALA 15 HB3 0.02 0.01 0.07 -0.04 1.41 1.48 1c01A12 GLU 16 H -0.57 0.51 0.27 -0.55 8.60 8.27 1c01A12 GLU 16 HA -0.25 0.06 0.71 -0.75 4.29 4.06 1c01A12 GLU 16 HB2 -0.15 -0.06 -0.28 -0.04 2.09 1.55 1c01A12 GLU 16 HB3 -0.21 0.04 -0.01 -0.04 1.99 1.77 1c01A12 GLU 16 HG2 -0.20 0.03 0.10 -0.04 2.34 2.23 1c01A12 GLU 16 HG3 -0.15 -0.08 -0.01 -0.04 2.34 2.05 1c01A12 ARG 17 H -0.34 0.16 0.16 -0.55 8.46 7.90 1c01A12 ARG 17 HA -0.29 0.24 0.93 -0.75 4.34 4.46 1c01A12 ARG 17 HB2 -0.25 0.00 -0.16 -0.04 1.90 1.46 1c01A12 ARG 17 HB3 -0.20 -0.01 -0.03 -0.04 1.80 1.52 1c01A12 ARG 17 HG2 -0.10 -0.09 -0.33 -0.04 1.67 1.11 1c01A12 ARG 17 HG3 -0.17 0.04 -0.40 -0.04 1.67 1.09 1c01A12 ARG 17 HD2 -0.12 0.05 -0.17 -0.04 3.22 2.94 1c01A12 ARG 17 HD3 -0.14 0.01 -0.14 -0.04 3.22 2.92 1c01A12 TYR 18 H 0.04 0.48 -0.09 -0.55 8.29 8.17 1c01A12 TYR 18 HA 0.02 0.07 0.73 -0.75 4.56 4.62 1c01A12 TYR 18 HB2 0.31 0.11 0.12 -0.04 3.06 3.56 1c01A12 TYR 18 HB3 0.09 0.01 0.01 -0.04 2.98 3.05 1c01A12 TYR 18 HD2 0.14 0.04 -0.14 -0.04 7.15 7.15 1c01A12 TYR 18 HE2 0.05 -0.05 -0.10 -0.04 6.85 6.71 1c01A12 SER 19 H 0.01 0.13 -0.03 -0.55 8.46 8.02 1c01A12 SER 19 HA 0.03 0.15 0.73 -0.75 4.49 4.65 1c01A12 SER 19 HB2 -0.05 0.20 0.13 -0.04 3.95 4.19 1c01A12 SER 19 HB3 -0.07 -0.11 0.01 -0.04 3.93 3.72 1c01A12 LYS 20 H 0.04 -0.13 -0.01 -0.55 8.42 7.77 1c01A12 LYS 20 HA -0.01 0.01 0.41 -0.75 4.32 3.97 1c01A12 LYS 20 HB2 0.01 -0.06 0.09 -0.04 1.87 1.88 1c01A12 LYS 20 HB3 0.05 -0.01 0.01 -0.04 1.79 1.80 1c01A12 LYS 20 HG2 -0.01 0.29 -0.11 -0.04 1.46 1.59 1c01A12 LYS 20 HG3 -0.01 -0.07 0.05 -0.04 1.46 1.40 1c01A12 LYS 20 HD2 0.01 -0.04 0.01 -0.04 1.69 1.62 1c01A12 LYS 20 HD3 0.03 0.00 -0.03 -0.04 1.68 1.64 1c01A12 LYS 20 HE2 -0.00 0.06 -0.01 -0.04 2.99 2.99 1c01A12 LYS 20 HE3 -0.00 -0.03 0.00 -0.04 2.99 2.92 1c01A12 CYS 21 H -0.03 -0.01 0.11 -0.55 8.50 8.03 1c01A12 CYS 21 HA -0.11 0.20 0.15 -0.75 4.58 4.06 1c01A12 CYS 21 HB2 -0.05 0.10 -0.02 -0.04 2.97 2.95 1c01A12 CYS 21 HB3 -0.05 -0.08 -0.00 -0.04 2.97 2.79 1c01A12 GLY 22 H -0.33 0.43 0.17 -0.55 8.43 8.16 1c01A12 GLY 22 HA2 -0.29 -0.01 0.40 -0.51 4.01 3.60 1c01A12 GLY 22 HA3 -0.12 0.05 0.64 -0.51 4.01 4.08 1c01A12 CYS 23 H -0.06 0.27 0.20 -0.55 8.50 8.35 1c01A12 CYS 23 HA -0.04 0.18 0.62 -0.75 4.58 4.58 1c01A12 CYS 23 HB2 0.25 -0.07 -0.03 -0.04 2.97 3.08 1c01A12 CYS 23 HB3 0.29 0.08 0.13 -0.04 2.97 3.42 1c01A12 SER 24 H -0.04 0.62 0.33 -0.55 8.46 8.81 1c01A12 SER 24 HA 0.00 0.04 0.61 -0.75 4.49 4.39 1c01A12 SER 24 HB2 0.08 0.02 0.07 -0.04 3.95 4.08 1c01A12 SER 24 HB3 0.06 0.11 -0.14 -0.04 3.93 3.91 1c01A12 ALA 25 H -0.05 0.14 0.18 -0.55 8.40 8.12 1c01A12 ALA 25 HA -0.22 0.03 0.80 -0.75 4.34 4.19 1c01A12 ALA 25 HB3 -0.16 0.01 0.10 -0.04 1.41 1.31 1c01A12 ILE 26 H -0.27 0.46 0.19 -0.55 8.25 8.08 1c01A12 ILE 26 HA -0.19 0.06 0.61 -0.75 4.18 3.91 1c01A12 ILE 26 HB -0.38 -0.02 -0.18 -0.04 1.89 1.27 1c01A12 ILE 26 HG12 -0.48 0.07 -0.21 -0.04 1.49 0.83 1c01A12 ILE 26 HG13 -0.79 -0.02 -0.29 -0.04 1.21 0.07 1c01A12 ILE 26 HG23 -0.33 -0.01 -0.44 -0.04 0.93 0.11 1c01A12 ILE 26 HD13 -0.47 -0.01 -0.27 -0.04 0.88 0.09 1c01A12 HIS 27 H 0.31 0.16 0.06 -0.55 8.41 8.39 1c01A12 HIS 27 HA 0.03 0.14 0.48 -0.75 4.63 4.53 1c01A12 HIS 27 HB2 0.06 -0.04 0.07 -0.04 3.26 3.30 1c01A12 HIS 27 HB3 0.04 0.02 0.01 -0.04 3.20 3.23 1c01A12 HIS 27 HD2 0.03 0.00 -0.02 -0.04 6.97 6.94 1c01A12 HIS 27 HE1 0.12 0.04 0.03 -0.04 7.75 7.89 1c01A12 GLN 28 H 0.17 0.05 -0.12 -0.55 8.47 8.02 1c01A12 GLN 28 HA 0.09 0.12 0.48 -0.75 4.36 4.29 1c01A12 GLN 28 HB2 0.08 -0.05 -0.42 -0.04 2.15 1.72 1c01A12 GLN 28 HB3 0.06 -0.01 -0.04 -0.04 2.02 2.00 1c01A12 GLN 28 HG2 0.09 0.01 -0.12 -0.04 2.40 2.33 1c01A12 GLN 28 HG3 -0.01 0.20 -0.27 -0.04 2.39 2.27 1c01A12 GLN 28 HE21 0.01 0.02 -0.03 -0.04 6.97 6.93 1c01A12 GLN 28 HE22 0.00 0.01 -0.09 -0.04 7.69 7.57 1c01A12 LYS 29 H 0.07 0.42 0.04 -0.55 8.42 8.39 1c01A12 LYS 29 HA -0.11 0.06 0.33 -0.75 4.32 3.85 1c01A12 LYS 29 HB2 0.12 0.01 0.17 -0.04 1.87 2.12 1c01A12 LYS 29 HB3 0.28 -0.01 0.13 -0.04 1.79 2.14 1c01A12 LYS 29 HG2 0.10 -0.04 -0.16 -0.04 1.46 1.32 1c01A12 LYS 29 HG3 0.03 0.12 -0.24 -0.04 1.46 1.32 1c01A12 LYS 29 HD2 0.09 -0.04 0.07 -0.04 1.69 1.76 1c01A12 LYS 29 HD3 0.17 0.02 0.06 -0.04 1.68 1.89 1c01A12 LYS 29 HE2 0.08 -0.01 0.15 -0.04 2.99 3.17 1c01A12 LYS 29 HE3 0.01 0.03 0.13 -0.04 2.99 3.12 1c01A12 GLY 30 H 0.17 0.52 -0.44 -0.55 8.43 8.14 1c01A12 GLY 30 HA2 0.21 0.09 0.71 -0.51 4.01 4.51 1c01A12 GLY 30 HA3 0.20 -0.12 -0.07 -0.51 4.01 3.52 1c01A12 GLY 31 H 0.28 0.00 0.06 -0.55 8.43 8.23 1c01A12 GLY 31 HA2 0.14 0.24 0.17 -0.51 4.01 4.05 1c01A12 GLY 31 HA3 0.16 -0.02 0.13 -0.51 4.01 3.76 1c01A12 TYR 32 H -0.25 0.10 -0.30 -0.55 8.29 7.29 1c01A12 TYR 32 HA 0.22 -0.03 0.61 -0.75 4.56 4.61 1c01A12 TYR 32 HB2 -0.69 0.12 -0.02 -0.04 3.06 2.43 1c01A12 TYR 32 HB3 0.08 0.07 -0.11 -0.04 2.98 2.97 1c01A12 TYR 32 HD2 0.46 0.07 -0.42 -0.04 7.15 7.22 1c01A12 TYR 32 HE2 0.57 0.12 -0.25 -0.04 6.85 7.26 1c01A12 ASP 33 H 0.05 0.31 0.06 -0.55 8.40 8.27 1c01A12 ASP 33 HA 0.05 -0.12 0.69 -0.75 4.63 4.50 1c01A12 ASP 33 HB2 0.27 0.03 -0.03 -0.04 2.71 2.93 1c01A12 ASP 33 HB3 0.30 -0.06 0.01 -0.04 2.70 2.91 1c01A12 PHE 34 H 0.02 0.58 0.02 -0.55 8.34 8.40 1c01A12 PHE 34 HA -0.09 0.31 0.81 -0.75 4.62 4.89 1c01A12 PHE 34 HB2 -0.68 0.10 -0.19 -0.04 3.15 2.34 1c01A12 PHE 34 HB3 -0.44 -0.22 0.04 -0.04 3.06 2.40 1c01A12 PHE 34 HD2 0.23 -0.02 -0.31 -0.04 7.28 7.13 1c01A12 PHE 34 HE2 0.29 0.07 -0.25 -0.04 7.38 7.44 1c01A12 PHE 34 HZ 0.17 0.18 -0.21 -0.04 7.32 7.42 1c01A12 SER 35 H -1.45 0.17 0.01 -0.55 8.46 6.64 1c01A12 SER 35 HA -0.06 -0.02 0.83 -0.75 4.49 4.49 1c01A12 SER 35 HB2 -0.14 0.05 -0.11 -0.04 3.95 3.71 1c01A12 SER 35 HB3 -0.25 0.02 0.08 -0.04 3.93 3.73 1c01A12 TYR 36 H 0.23 -0.04 0.09 -0.55 8.29 8.02 1c01A12 TYR 36 HA 0.18 0.26 0.54 -0.75 4.56 4.79 1c01A12 TYR 36 HB2 0.42 -0.09 -0.36 -0.04 3.06 2.99 1c01A12 TYR 36 HB3 0.16 -0.14 0.04 -0.04 2.98 3.00 1c01A12 TYR 36 HD2 0.19 0.02 -0.20 -0.04 7.15 7.11 1c01A12 TYR 36 HE2 0.09 -0.06 -0.19 -0.04 6.85 6.64 1c01A12 THR 37 H -0.76 0.24 0.05 -0.55 8.28 7.26 1c01A12 THR 37 HA 0.01 -0.01 0.43 -0.75 4.39 4.06 1c01A12 THR 37 HB -0.03 0.10 0.05 -0.04 4.32 4.40 1c01A12 THR 37 HG23 -0.12 0.03 -0.09 -0.04 1.22 1.00 1c01A12 GLY 38 H -0.27 0.15 0.06 -0.55 8.43 7.82 1c01A12 GLY 38 HA2 0.03 -0.00 0.37 -0.51 4.01 3.91 1c01A12 GLY 38 HA3 -0.08 0.15 0.53 -0.51 4.01 4.10 1c01A12 GLN 39 H -0.51 0.16 -0.77 -0.55 8.47 6.81 1c01A12 GLN 39 HA -0.04 0.08 0.84 -0.75 4.36 4.49 1c01A12 GLN 39 HB2 -0.11 0.23 0.06 -0.04 2.15 2.30 1c01A12 GLN 39 HB3 0.01 -0.01 -0.03 -0.04 2.02 1.95 1c01A12 GLN 39 HG2 -0.04 0.10 -0.35 -0.04 2.40 2.07 1c01A12 GLN 39 HG3 -0.02 0.00 -0.27 -0.04 2.39 2.06 1c01A12 GLN 39 HE21 -0.03 0.15 -0.26 -0.04 6.97 6.79 1c01A12 GLN 39 HE22 -0.04 -0.03 -0.06 -0.04 7.69 7.52 1c01A12 THR 40 H 0.13 0.10 0.20 -0.55 8.28 8.16 1c01A12 THR 40 HA 0.43 0.28 0.79 -0.75 4.39 5.13 1c01A12 THR 40 HB 0.16 -0.01 0.04 -0.04 4.32 4.46 1c01A12 THR 40 HG23 0.09 0.02 -0.01 -0.04 1.22 1.28 1c01A12 ALA 41 H 0.04 0.19 0.26 -0.55 8.40 8.35 1c01A12 ALA 41 HA 0.14 0.37 1.01 -0.75 4.34 5.10 1c01A12 ALA 41 HB3 -0.04 -0.03 0.04 -0.04 1.41 1.35 1c01A12 ALA 42 H 0.00 0.46 0.28 -0.55 8.40 8.60 1c01A12 ALA 42 HA -0.25 -0.02 0.56 -0.75 4.34 3.87 1c01A12 ALA 42 HB3 0.00 0.02 -0.06 -0.04 1.41 1.33 1c01A12 LEU 43 H -0.49 0.29 0.08 -0.55 8.37 7.70 1c01A12 LEU 43 HA -0.55 0.22 0.99 -0.75 4.35 4.26 1c01A12 LEU 43 HB2 -1.56 -0.11 0.25 -0.04 1.64 0.18 1c01A12 LEU 43 HB3 -1.99 -0.00 -0.01 -0.04 1.64 -0.40 1c01A12 LEU 43 HG -0.73 -0.00 -0.02 -0.04 1.64 0.86 1c01A12 LEU 43 HD13 -0.92 -0.00 -0.06 -0.04 0.93 -0.09 1c01A12 LEU 43 HD23 -0.64 0.01 -0.07 -0.04 0.89 0.15 1c01A12 TYR 44 H -0.71 0.61 0.27 -0.55 8.29 7.90 1c01A12 TYR 44 HA 0.08 0.16 0.65 -0.75 4.56 4.70 1c01A12 TYR 44 HB2 -0.00 -0.07 -0.23 -0.04 3.06 2.71 1c01A12 TYR 44 HB3 -0.06 0.09 -0.59 -0.04 2.98 2.38 1c01A12 TYR 44 HD2 -0.07 -0.02 -0.52 -0.04 7.15 6.51 1c01A12 TYR 44 HE2 0.03 -0.05 -0.18 -0.04 6.85 6.61 1c01A12 ASN 45 H 0.26 0.31 0.12 -0.55 8.53 8.68 1c01A12 ASN 45 HA 0.06 -0.19 0.48 -0.75 4.76 4.35 1c01A12 ASN 45 HB2 -0.07 0.16 0.17 -0.04 2.88 3.10 1c01A12 ASN 45 HB3 0.01 0.04 0.03 -0.04 2.79 2.82 1c01A12 ASN 45 HD21 -0.02 -0.01 -0.12 -0.04 7.03 6.85 1c01A12 ASN 45 HD22 -0.04 0.03 -0.04 -0.04 7.74 7.65 1c01A12 GLN 46 H 0.22 0.04 -0.52 -0.55 8.47 7.67 1c01A12 GLN 46 HA 0.07 0.14 0.52 -0.75 4.36 4.35 1c01A12 GLN 46 HB2 0.17 -0.13 -0.27 -0.04 2.15 1.88 1c01A12 GLN 46 HB3 0.07 0.25 -0.28 -0.04 2.02 2.03 1c01A12 GLN 46 HG2 0.04 0.04 0.05 -0.04 2.40 2.49 1c01A12 GLN 46 HG3 0.05 0.06 -0.07 -0.04 2.39 2.38 1c01A12 GLN 46 HE21 0.08 -0.01 0.04 -0.04 6.97 7.03 1c01A12 GLN 46 HE22 0.04 0.11 -0.16 -0.04 7.69 7.64 1c01A12 ALA 47 H 0.05 0.31 0.02 -0.55 8.40 8.24 1c01A12 ALA 47 HA 0.04 -0.04 0.10 -0.75 4.34 3.68 1c01A12 ALA 47 HB3 0.01 0.03 0.01 -0.04 1.41 1.42 1c01A12 GLY 48 H 0.04 0.10 0.05 -0.55 8.43 8.08 1c01A12 GLY 48 HA2 0.06 0.03 0.27 -0.51 4.01 3.85 1c01A12 GLY 48 HA3 0.05 0.12 0.37 -0.51 4.01 4.04 1c01A12 CYS 49 H 0.26 0.00 -0.33 -0.55 8.50 7.89 1c01A12 CYS 49 HA 0.09 -0.01 0.13 -0.75 4.58 4.04 1c01A12 CYS 49 HB2 0.05 0.17 0.06 -0.04 2.97 3.20 1c01A12 CYS 49 HB3 0.07 -0.01 0.06 -0.04 2.97 3.05 1c01A12 SER 50 H 0.09 0.32 -0.80 -0.55 8.46 7.53 1c01A12 SER 50 HA -0.03 0.12 0.54 -0.75 4.49 4.37 1c01A12 SER 50 HB2 0.04 0.10 -0.02 -0.04 3.95 4.03 1c01A12 SER 50 HB3 0.01 -0.08 0.11 -0.04 3.93 3.93 1c01A12 GLY 51 H -0.19 0.29 -0.55 -0.55 8.43 7.43 1c01A12 GLY 51 HA2 -0.05 0.12 0.48 -0.51 4.01 4.04 1c01A12 GLY 51 HA3 -0.00 -0.07 0.25 -0.51 4.01 3.68 1c01A12 VAL 52 H -0.02 0.14 0.14 -0.55 8.24 7.95 1c01A12 VAL 52 HA -0.15 0.12 0.75 -0.75 4.13 4.10 1c01A12 VAL 52 HB -0.01 0.02 0.11 -0.04 2.12 2.19 1c01A12 VAL 52 HG13 -0.05 0.04 -0.01 -0.04 0.97 0.90 1c01A12 VAL 52 HG23 -0.06 0.00 -0.06 -0.04 0.95 0.79 1c01A12 ALA 53 H -0.12 0.09 0.06 -0.55 8.40 7.89 1c01A12 ALA 53 HA 0.06 0.11 0.09 -0.75 4.34 3.85 1c01A12 ALA 53 HB3 -0.11 -0.04 0.00 -0.04 1.41 1.23 1c01A12 HIS 54 H -0.11 -0.00 0.21 -0.55 8.41 7.96 1c01A12 HIS 54 HA 0.01 0.12 0.65 -0.75 4.63 4.65 1c01A12 HIS 54 HB2 0.20 0.05 -0.13 -0.04 3.26 3.35 1c01A12 HIS 54 HB3 0.21 -0.05 0.05 -0.04 3.20 3.36 1c01A12 HIS 54 HD2 0.62 -0.02 -0.14 -0.04 6.97 7.38 1c01A12 HIS 54 HE1 0.05 -0.01 0.03 -0.04 7.75 7.78 1c01A12 THR 55 H -0.39 0.22 0.25 -0.55 8.28 7.80 1c01A12 THR 55 HA -0.27 0.19 0.89 -0.75 4.39 4.44 1c01A12 THR 55 HB -1.02 -0.05 0.12 -0.04 4.32 3.32 1c01A12 THR 55 HG23 -0.24 0.02 -0.07 -0.04 1.22 0.89 1c01A12 ARG 56 H -0.33 0.21 0.12 -0.55 8.46 7.90 1c01A12 ARG 56 HA -0.53 0.07 0.57 -0.75 4.34 3.70 1c01A12 ARG 56 HB2 -0.19 -0.02 0.06 -0.04 1.90 1.71 1c01A12 ARG 56 HB3 -0.16 0.14 0.12 -0.04 1.80 1.85 1c01A12 ARG 56 HG2 -0.18 0.01 0.15 -0.04 1.67 1.61 1c01A12 ARG 56 HG3 -0.20 -0.11 -0.07 -0.04 1.67 1.25 1c01A12 ARG 56 HD2 -0.11 -0.02 -0.03 -0.04 3.22 3.02 1c01A12 ARG 56 HD3 -0.10 0.00 -0.01 -0.04 3.22 3.06 1c01A12 PHE 57 H -0.32 0.24 0.04 -0.55 8.34 7.74 1c01A12 PHE 57 HA -0.14 0.17 0.87 -0.75 4.62 4.77 1c01A12 PHE 57 HB2 -1.63 -0.02 0.08 -0.04 3.15 1.53 1c01A12 PHE 57 HB3 -0.59 0.04 -0.09 -0.04 3.06 2.38 1c01A12 PHE 57 HD2 -0.30 0.01 -0.06 -0.04 7.28 6.88 1c01A12 PHE 57 HE2 0.13 0.01 -0.11 -0.04 7.38 7.37 1c01A12 PHE 57 HZ 0.31 0.03 -0.13 -0.04 7.32 7.49 1c01A12 GLY 58 H 0.05 0.25 0.08 -0.55 8.43 8.27 1c01A12 GLY 58 HA2 0.06 0.14 0.67 -0.51 4.01 4.37 1c01A12 GLY 58 HA3 -0.08 0.05 0.29 -0.51 4.01 3.76 1c01A12 SER 59 H 0.16 0.08 -0.12 -0.55 8.46 8.04 1c01A12 SER 59 HA 0.09 0.08 0.56 -0.75 4.49 4.46 1c01A12 SER 59 HB2 -0.06 0.09 -0.15 -0.04 3.95 3.78 1c01A12 SER 59 HB3 0.05 -0.01 -0.06 -0.04 3.93 3.87 1c01A12 SER 60 H 0.24 0.16 0.14 -0.55 8.46 8.44 1c01A12 SER 60 HA 0.28 -0.13 0.09 -0.75 4.49 3.97 1c01A12 SER 60 HB2 0.09 -0.01 0.22 -0.04 3.95 4.21 1c01A12 SER 60 HB3 0.06 0.24 0.26 -0.04 3.93 4.44 1c01A12 ALA 61 H 0.23 -0.11 0.11 -0.55 8.40 8.08 1c01A12 ALA 61 HA 0.08 0.17 0.72 -0.75 4.34 4.56 1c01A12 ALA 61 HB3 -0.13 -0.02 0.11 -0.04 1.41 1.34 1c01A12 ARG 62 H 0.04 0.12 0.15 -0.55 8.46 8.21 1c01A12 ARG 62 HA 0.04 0.01 0.57 -0.75 4.34 4.21 1c01A12 ARG 62 HB2 0.00 -0.01 0.18 -0.04 1.90 2.03 1c01A12 ARG 62 HB3 0.03 0.20 -0.04 -0.04 1.80 1.94 1c01A12 ARG 62 HG2 0.04 -0.01 -0.19 -0.04 1.67 1.46 1c01A12 ARG 62 HG3 0.02 -0.02 -0.00 -0.04 1.67 1.63 1c01A12 ARG 62 HD2 -0.00 -0.02 0.02 -0.04 3.22 3.18 1c01A12 ARG 62 HD3 0.02 0.04 -0.04 -0.04 3.22 3.20 1c01A12 ALA 63 H -0.01 0.19 0.31 -0.55 8.40 8.35 1c01A12 ALA 63 HA -0.06 0.10 0.69 -0.75 4.34 4.31 1c01A12 ALA 63 HB3 -0.20 0.02 0.18 -0.04 1.41 1.37 1c01A12 CYS 64 H -0.13 0.06 0.24 -0.55 8.50 8.12 1c01A12 CYS 64 HA -0.09 -0.04 0.62 -0.75 4.58 4.31 1c01A12 CYS 64 HB2 -0.12 0.04 -0.00 -0.04 2.97 2.85 1c01A12 CYS 64 HB3 -0.18 -0.26 0.09 -0.04 2.97 2.58 1c01A12 ASN 65 H -0.14 -0.17 0.20 -0.55 8.53 7.87 1c01A12 ASN 65 HA 0.03 0.12 0.56 -0.75 4.76 4.71 1c01A12 ASN 65 HB2 0.06 -0.01 0.09 -0.04 2.88 2.97 1c01A12 ASN 65 HB3 0.06 0.09 0.10 -0.04 2.79 3.00 1c01A12 ASN 65 HD21 0.01 -0.02 0.02 -0.04 7.03 7.00 1c01A12 ASN 65 HD22 0.02 0.07 0.04 -0.04 7.74 7.84 1c01A12 PRO 66 HA 0.22 0.05 0.31 -0.51 4.44 4.51 1c01A12 PRO 66 HB2 0.07 0.08 0.01 -0.04 2.28 2.39 1c01A12 PRO 66 HB3 0.10 0.03 0.16 -0.04 2.02 2.26 1c01A12 PRO 66 HG2 0.04 -0.01 0.09 -0.04 2.03 2.11 1c01A12 PRO 66 HG3 0.05 0.01 0.12 -0.04 2.03 2.17 1c01A12 PRO 66 HD2 0.06 0.01 0.21 -0.04 3.68 3.92 1c01A12 PRO 66 HD3 0.06 0.13 0.23 -0.04 3.65 4.02 1c01A12 PHE 67 H 0.39 0.23 0.01 -0.55 8.34 8.41 1c01A12 PHE 67 HA 0.27 0.01 0.37 -0.75 4.62 4.52 1c01A12 PHE 67 HB2 0.24 0.05 -0.23 -0.04 3.15 3.16 1c01A12 PHE 67 HB3 0.08 0.05 -0.04 -0.04 3.06 3.11 1c01A12 PHE 67 HD2 -0.13 0.18 -0.14 -0.04 7.28 7.14 1c01A12 PHE 67 HE2 -0.03 -0.03 -0.43 -0.04 7.38 6.85 1c01A12 PHE 67 HZ -0.20 -0.01 -0.26 -0.04 7.32 6.82 1c01A12 GLY 68 H -1.36 0.04 0.07 -0.55 8.43 6.64 1c01A12 GLY 68 HA2 -0.60 0.21 0.69 -0.51 4.01 3.80 1c01A12 GLY 68 HA3 -1.32 0.00 0.29 -0.51 4.01 2.47 1c01A12 TRP 69 H -1.15 0.11 -0.03 -0.55 7.97 6.36 1c01A12 TRP 69 HA -0.30 0.13 0.61 -0.75 4.62 4.31 1c01A12 TRP 69 HB2 -1.02 0.05 -0.11 -0.04 3.23 2.11 1c01A12 TRP 69 HB3 -0.39 -0.03 -0.34 -0.04 3.23 2.43 1c01A12 TRP 69 HD1 -0.22 -0.19 -0.14 -0.04 7.22 6.63 1c01A12 TRP 69 HE1 -0.18 0.01 -0.11 -0.04 10.20 9.88 1c01A12 TRP 69 HE3 -2.04 0.04 -0.10 -0.04 7.59 5.44 1c01A12 TRP 69 HZ2 0.13 0.03 -0.10 -0.04 7.44 7.46 1c01A12 TRP 69 HZ3 -0.39 0.11 -0.07 -0.04 7.13 6.74 1c01A12 TRP 69 HH2 0.17 0.04 -0.06 -0.04 7.19 7.30 1c01A12 LYS 70 H 0.07 0.20 0.17 -0.55 8.42 8.31 1c01A12 LYS 70 HA 0.19 0.25 0.79 -0.75 4.32 4.80 1c01A12 LYS 70 HB2 0.03 0.14 -0.07 -0.04 1.87 1.92 1c01A12 LYS 70 HB3 0.01 -0.12 -0.13 -0.04 1.79 1.52 1c01A12 LYS 70 HG2 -0.01 -0.13 0.07 -0.04 1.46 1.35 1c01A12 LYS 70 HG3 0.03 0.10 0.17 -0.04 1.46 1.73 1c01A12 LYS 70 HD2 0.01 -0.01 0.04 -0.04 1.69 1.68 1c01A12 LYS 70 HD3 0.01 0.06 0.03 -0.04 1.68 1.74 1c01A12 LYS 70 HE2 0.02 0.03 0.16 -0.04 2.99 3.16 1c01A12 LYS 70 HE3 0.01 -0.07 0.04 -0.04 2.99 2.93 1c01A12 SER 71 H -0.15 0.20 0.28 -0.55 8.46 8.24 1c01A12 SER 71 HA -0.27 0.04 0.73 -0.75 4.49 4.24 1c01A12 SER 71 HB2 -0.19 0.07 -0.13 -0.04 3.95 3.67 1c01A12 SER 71 HB3 -0.12 -0.08 -0.15 -0.04 3.93 3.54 1c01A12 ILE 72 H -0.34 0.61 0.31 -0.55 8.25 8.27 1c01A12 ILE 72 HA -0.45 0.17 0.96 -0.75 4.18 4.11 1c01A12 ILE 72 HB -0.57 -0.02 -0.16 -0.04 1.89 1.10 1c01A12 ILE 72 HG12 -0.07 0.07 -0.31 -0.04 1.49 1.14 1c01A12 ILE 72 HG13 -0.21 -0.04 -0.01 -0.04 1.21 0.91 1c01A12 ILE 72 HG23 -0.34 0.03 -0.05 -0.04 0.93 0.53 1c01A12 ILE 72 HD13 -0.41 -0.00 -0.08 -0.04 0.88 0.34 1c01A12 PHE 73 H 0.19 0.57 0.36 -0.55 8.34 8.92 1c01A12 PHE 73 HA 0.09 0.23 1.06 -0.75 4.62 5.25 1c01A12 PHE 73 HB2 0.12 -0.05 -0.01 -0.04 3.15 3.18 1c01A12 PHE 73 HB3 0.10 -0.07 0.11 -0.04 3.06 3.15 1c01A12 PHE 73 HD2 -0.01 -0.11 -0.26 -0.04 7.28 6.86 1c01A12 PHE 73 HE2 -0.01 -0.08 -0.12 -0.04 7.38 7.13 1c01A12 PHE 73 HZ -0.01 -0.07 -0.02 -0.04 7.32 7.18 1c01A12 ILE 74 H -0.69 0.61 0.15 -0.55 8.25 7.78 1c01A12 ILE 74 HA 0.05 0.18 0.92 -0.75 4.18 4.59 1c01A12 ILE 74 HB -0.06 0.15 -0.18 -0.04 1.89 1.76 1c01A12 ILE 74 HG12 0.19 -0.06 -0.15 -0.04 1.49 1.43 1c01A12 ILE 74 HG13 0.04 -0.16 -0.74 -0.04 1.21 0.30 1c01A12 ILE 74 HG23 0.10 0.09 -0.13 -0.04 0.93 0.96 1c01A12 ILE 74 HD13 0.25 -0.02 -0.20 -0.04 0.88 0.87 1c01A12 GLN 75 H 0.05 0.44 0.23 -0.55 8.47 8.64 1c01A12 GLN 75 HA -0.03 0.07 0.68 -0.75 4.36 4.33 1c01A12 GLN 75 HB2 0.05 -0.10 0.20 -0.04 2.15 2.26 1c01A12 GLN 75 HB3 0.05 0.03 0.19 -0.04 2.02 2.26 1c01A12 GLN 75 HG2 0.23 0.02 -0.01 -0.04 2.40 2.60 1c01A12 GLN 75 HG3 0.18 0.13 0.04 -0.04 2.39 2.71 1c01A12 GLN 75 HE21 0.11 0.00 0.03 -0.04 6.97 7.08 1c01A12 GLN 75 HE22 0.09 0.01 0.04 -0.04 7.69 7.79 1c01A12 CYS 76 H 0.00 0.13 0.12 -0.55 8.50 8.20 1c01A12 CYS 76 HA -0.03 0.22 0.57 -0.75 4.58 4.59 1c01A12 CYS 76 HB2 -0.00 -0.00 0.14 -0.04 2.97 3.06 1c01A12 CYS 76 HB3 -0.01 0.04 0.09 -0.04 2.97 3.05