============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. HIS 19 0.900 53.548 -2.038 -17.207 -99.200 -91.000 PHE 31 1.000 60.698 -15.882 -12.970 -99.200 -91.000 TRP 54 1.040 71.136 -12.045 -7.267 -99.200 -91.000 TRP6 54 1.020 69.735 -13.674 -6.320 -99.200 -91.000 PHE 56 1.000 66.753 -14.832 -15.871 -99.200 -91.000 HIS 58 0.900 72.127 -20.336 -9.486 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2cpwA8 GLY 1 HA2 0.00 -0.08 0.22 -0.51 4.01 3.64 2cpwA8 GLY 1 HA3 0.00 -0.03 0.15 -0.51 4.01 3.61 2cpwA8 SER 2 H 0.00 0.20 0.18 -0.55 8.46 8.29 2cpwA8 SER 2 HA 0.00 0.18 0.72 -0.75 4.49 4.64 2cpwA8 SER 2 HB2 0.00 -0.05 -0.05 -0.04 3.95 3.81 2cpwA8 SER 2 HB3 0.00 -0.01 0.09 -0.04 3.93 3.97 2cpwA8 SER 3 H 0.00 0.34 0.24 -0.55 8.46 8.49 2cpwA8 SER 3 HA 0.00 0.07 0.54 -0.75 4.49 4.34 2cpwA8 SER 3 HB2 0.00 0.06 -0.29 -0.04 3.95 3.68 2cpwA8 SER 3 HB3 0.00 0.06 -0.05 -0.04 3.93 3.90 2cpwA8 GLY 4 H 0.00 0.09 0.10 -0.55 8.43 8.07 2cpwA8 GLY 4 HA2 0.00 0.21 0.84 -0.51 4.01 4.56 2cpwA8 GLY 4 HA3 0.00 -0.01 0.39 -0.51 4.01 3.88 2cpwA8 SER 5 H 0.00 0.29 0.22 -0.55 8.46 8.43 2cpwA8 SER 5 HA 0.00 0.09 0.49 -0.75 4.49 4.32 2cpwA8 SER 5 HB2 0.00 0.02 -0.39 -0.04 3.95 3.54 2cpwA8 SER 5 HB3 0.00 -0.01 -0.10 -0.04 3.93 3.78 2cpwA8 SER 6 H 0.00 0.33 0.21 -0.55 8.46 8.45 2cpwA8 SER 6 HA 0.00 0.07 0.44 -0.75 4.49 4.25 2cpwA8 SER 6 HB2 0.00 -0.08 -0.37 -0.04 3.95 3.46 2cpwA8 SER 6 HB3 0.00 0.02 -0.06 -0.04 3.93 3.85 2cpwA8 GLY 7 H 0.00 0.33 0.24 -0.55 8.43 8.46 2cpwA8 GLY 7 HA2 0.00 0.12 0.49 -0.51 4.01 4.11 2cpwA8 GLY 7 HA3 0.00 0.04 0.33 -0.51 4.01 3.87 2cpwA8 ARG 8 H 0.00 0.21 0.07 -0.55 8.46 8.19 2cpwA8 ARG 8 HA 0.00 0.04 0.45 -0.75 4.34 4.08 2cpwA8 ARG 8 HB2 0.00 -0.04 -0.38 -0.04 1.90 1.44 2cpwA8 ARG 8 HB3 0.00 -0.00 -0.05 -0.04 1.80 1.71 2cpwA8 ARG 8 HG2 0.00 -0.04 0.15 -0.04 1.67 1.74 2cpwA8 ARG 8 HG3 0.00 0.18 0.26 -0.04 1.67 2.07 2cpwA8 ARG 8 HD2 0.00 -0.01 0.00 -0.04 3.22 3.17 2cpwA8 ARG 8 HD3 0.00 -0.02 -0.03 -0.04 3.22 3.13 2cpwA8 ASN 9 H 0.00 0.33 0.20 -0.55 8.53 8.51 2cpwA8 ASN 9 HA 0.00 0.15 0.61 -0.75 4.76 4.77 2cpwA8 ASN 9 HB2 -0.00 -0.07 -0.14 -0.04 2.88 2.63 2cpwA8 ASN 9 HB3 -0.00 0.00 -0.10 -0.04 2.79 2.65 2cpwA8 ASN 9 HD21 -0.00 -0.10 -0.13 -0.04 7.03 6.76 2cpwA8 ASN 9 HD22 -0.00 0.01 0.00 -0.04 7.74 7.72 2cpwA8 ARG 10 H -0.00 0.27 0.10 -0.55 8.46 8.28 2cpwA8 ARG 10 HA 0.00 0.11 0.69 -0.75 4.34 4.39 2cpwA8 ARG 10 HB2 0.00 -0.03 -0.11 -0.04 1.90 1.72 2cpwA8 ARG 10 HB3 0.00 0.00 0.01 -0.04 1.80 1.77 2cpwA8 ARG 10 HG2 0.00 -0.02 0.08 -0.04 1.67 1.69 2cpwA8 ARG 10 HG3 0.00 0.15 0.08 -0.04 1.67 1.86 2cpwA8 ARG 10 HD2 0.00 -0.01 -0.04 -0.04 3.22 3.13 2cpwA8 ARG 10 HD3 0.00 0.01 -0.01 -0.04 3.22 3.18 2cpwA8 GLN 11 H -0.00 0.19 0.02 -0.55 8.47 8.13 2cpwA8 GLN 11 HA -0.00 0.24 0.91 -0.75 4.36 4.76 2cpwA8 GLN 11 HB2 -0.00 0.04 0.13 -0.04 2.15 2.29 2cpwA8 GLN 11 HB3 -0.00 -0.02 0.01 -0.04 2.02 1.97 2cpwA8 GLN 11 HG2 -0.00 0.00 0.08 -0.04 2.40 2.44 2cpwA8 GLN 11 HG3 -0.00 0.03 0.11 -0.04 2.39 2.48 2cpwA8 GLN 11 HE21 -0.00 0.02 0.02 -0.04 6.97 6.96 2cpwA8 GLN 11 HE22 -0.00 0.00 -0.01 -0.04 7.69 7.64 2cpwA8 GLN 12 H -0.00 0.29 -0.32 -0.55 8.47 7.89 2cpwA8 GLN 12 HA -0.00 0.21 1.01 -0.75 4.36 4.83 2cpwA8 GLN 12 HB2 0.00 -0.10 -0.08 -0.04 2.15 1.94 2cpwA8 GLN 12 HB3 0.00 0.02 0.01 -0.04 2.02 2.01 2cpwA8 GLN 12 HG2 0.00 -0.02 -0.04 -0.04 2.40 2.30 2cpwA8 GLN 12 HG3 0.00 0.04 -0.01 -0.04 2.39 2.38 2cpwA8 GLN 12 HE21 0.00 -0.00 -0.00 -0.04 6.97 6.93 2cpwA8 GLN 12 HE22 0.00 -0.01 0.00 -0.04 7.69 7.64 2cpwA8 ARG 13 H -0.00 0.33 0.13 -0.55 8.46 8.37 2cpwA8 ARG 13 HA -0.00 0.12 0.60 -0.75 4.34 4.30 2cpwA8 ARG 13 HB2 -0.00 0.06 0.08 -0.04 1.90 2.00 2cpwA8 ARG 13 HB3 -0.00 0.03 -0.19 -0.04 1.80 1.60 2cpwA8 ARG 13 HG2 -0.00 -0.04 -0.10 -0.04 1.67 1.49 2cpwA8 ARG 13 HG3 -0.00 0.09 -0.16 -0.04 1.67 1.56 2cpwA8 ARG 13 HD2 -0.00 0.02 -0.15 -0.04 3.22 3.04 2cpwA8 ARG 13 HD3 -0.00 -0.09 -0.31 -0.04 3.22 2.78 2cpwA8 PRO 14 HA -0.00 0.08 0.54 -0.51 4.44 4.55 2cpwA8 PRO 14 HB2 0.00 0.01 -0.01 -0.04 2.28 2.24 2cpwA8 PRO 14 HB3 0.00 0.02 0.08 -0.04 2.02 2.09 2cpwA8 PRO 14 HG2 0.00 0.04 0.07 -0.04 2.03 2.10 2cpwA8 PRO 14 HG3 0.00 0.04 0.07 -0.04 2.03 2.10 2cpwA8 PRO 14 HD2 -0.00 0.12 0.22 -0.04 3.68 3.97 2cpwA8 PRO 14 HD3 0.00 0.13 0.19 -0.04 3.65 3.94 2cpwA8 GLY 15 H -0.00 0.07 0.01 -0.55 8.43 7.96 2cpwA8 GLY 15 HA2 -0.01 -0.05 0.36 -0.51 4.01 3.80 2cpwA8 GLY 15 HA3 -0.01 0.17 0.54 -0.51 4.01 4.20 2cpwA8 THR 16 H -0.01 0.07 0.13 -0.55 8.28 7.92 2cpwA8 THR 16 HA -0.03 0.02 0.43 -0.75 4.39 4.06 2cpwA8 THR 16 HB -0.04 0.04 0.05 -0.04 4.32 4.34 2cpwA8 THR 16 HG23 -0.00 -0.00 0.10 -0.04 1.22 1.28 2cpwA8 ILE 17 H -0.07 0.28 0.25 -0.55 8.25 8.16 2cpwA8 ILE 17 HA -0.09 -0.04 0.52 -0.75 4.18 3.82 2cpwA8 ILE 17 HB -0.03 0.25 -0.14 -0.04 1.89 1.92 2cpwA8 ILE 17 HG12 -0.03 -0.02 -0.02 -0.04 1.49 1.38 2cpwA8 ILE 17 HG13 -0.05 -0.12 0.05 -0.04 1.21 1.05 2cpwA8 ILE 17 HG23 -0.03 0.01 -0.03 -0.04 0.93 0.84 2cpwA8 ILE 17 HD13 -0.03 0.02 0.07 -0.04 0.88 0.90 2cpwA8 LYS 18 H -0.11 0.07 0.11 -0.55 8.42 7.93 2cpwA8 LYS 18 HA -0.09 -0.03 0.37 -0.75 4.32 3.82 2cpwA8 LYS 18 HB2 -0.03 0.21 -0.28 -0.04 1.87 1.73 2cpwA8 LYS 18 HB3 -0.01 -0.09 0.04 -0.04 1.79 1.69 2cpwA8 LYS 18 HG2 -0.01 -0.04 0.03 -0.04 1.46 1.40 2cpwA8 LYS 18 HG3 -0.03 -0.02 0.03 -0.04 1.46 1.40 2cpwA8 LYS 18 HD2 -0.01 0.01 -0.03 -0.04 1.69 1.61 2cpwA8 LYS 18 HD3 -0.02 0.06 -0.14 -0.04 1.68 1.54 2cpwA8 LYS 18 HE2 -0.01 0.05 -0.05 -0.04 2.99 2.94 2cpwA8 LYS 18 HE3 -0.00 -0.07 -0.03 -0.04 2.99 2.85 2cpwA8 HIS 19 H 0.04 -0.04 0.12 -0.55 8.41 7.98 2cpwA8 HIS 19 HA 0.00 0.28 0.96 -0.75 4.63 5.13 2cpwA8 HIS 19 HB2 -0.00 -0.09 0.10 -0.04 3.26 3.23 2cpwA8 HIS 19 HB3 -0.00 0.07 0.00 -0.04 3.20 3.23 2cpwA8 HIS 19 HD2 0.01 0.04 0.05 -0.04 6.97 7.02 2cpwA8 HIS 19 HE1 0.00 -0.00 -0.05 -0.04 7.75 7.65 2cpwA8 GLY 20 H 0.10 0.02 0.12 -0.55 8.43 8.13 2cpwA8 GLY 20 HA2 0.03 -0.01 0.33 -0.51 4.01 3.85 2cpwA8 GLY 20 HA3 0.04 0.29 0.77 -0.51 4.01 4.60 2cpwA8 SER 21 H 0.01 0.14 0.13 -0.55 8.46 8.20 2cpwA8 SER 21 HA 0.00 0.12 0.39 -0.75 4.49 4.25 2cpwA8 SER 21 HB2 0.00 -0.04 0.17 -0.04 3.95 4.04 2cpwA8 SER 21 HB3 -0.01 -0.08 0.09 -0.04 3.93 3.89 2cpwA8 ALA 22 H -0.02 0.22 0.17 -0.55 8.40 8.23 2cpwA8 ALA 22 HA -0.04 0.11 0.36 -0.75 4.34 4.01 2cpwA8 ALA 22 HB3 -0.04 0.05 -0.04 -0.04 1.41 1.33 2cpwA8 LEU 23 H -0.03 0.07 -0.23 -0.55 8.37 7.64 2cpwA8 LEU 23 HA -0.04 0.13 0.43 -0.75 4.35 4.12 2cpwA8 LEU 23 HB2 -0.03 0.11 -0.01 -0.04 1.64 1.66 2cpwA8 LEU 23 HB3 -0.02 -0.05 0.07 -0.04 1.64 1.60 2cpwA8 LEU 23 HG -0.00 -0.00 -0.27 -0.04 1.64 1.33 2cpwA8 LEU 23 HD13 -0.00 -0.00 -0.08 -0.04 0.93 0.81 2cpwA8 LEU 23 HD23 -0.01 0.02 -0.03 -0.04 0.89 0.82 2cpwA8 ASP 24 H -0.00 -0.01 -0.16 -0.55 8.40 7.68 2cpwA8 ASP 24 HA 0.01 0.05 0.28 -0.75 4.63 4.22 2cpwA8 ASP 24 HB2 0.01 -0.03 0.06 -0.04 2.71 2.71 2cpwA8 ASP 24 HB3 0.02 0.10 -0.01 -0.04 2.70 2.77 2cpwA8 VAL 25 H -0.01 0.72 -0.62 -0.55 8.24 7.79 2cpwA8 VAL 25 HA 0.02 0.07 0.30 -0.75 4.13 3.76 2cpwA8 VAL 25 HB -0.04 0.18 0.10 -0.04 2.12 2.32 2cpwA8 VAL 25 HG13 -0.04 -0.03 -0.13 -0.04 0.97 0.73 2cpwA8 VAL 25 HG23 -0.00 -0.09 -0.31 -0.04 0.95 0.51 2cpwA8 LEU 26 H -0.04 0.41 -0.04 -0.55 8.37 8.15 2cpwA8 LEU 26 HA -0.09 0.02 0.37 -0.75 4.35 3.89 2cpwA8 LEU 26 HB2 -0.06 0.12 0.18 -0.04 1.64 1.84 2cpwA8 LEU 26 HB3 -0.10 -0.06 -0.06 -0.04 1.64 1.39 2cpwA8 LEU 26 HG -0.19 -0.02 0.09 -0.04 1.64 1.48 2cpwA8 LEU 26 HD13 -0.15 -0.02 0.02 -0.04 0.93 0.74 2cpwA8 LEU 26 HD23 -0.70 -0.00 -0.02 -0.04 0.89 0.14 2cpwA8 LEU 27 H 0.04 0.49 -0.32 -0.55 8.37 8.04 2cpwA8 LEU 27 HA 0.11 0.30 0.44 -0.75 4.35 4.45 2cpwA8 LEU 27 HB2 0.04 0.17 0.11 -0.04 1.64 1.92 2cpwA8 LEU 27 HB3 0.05 -0.04 0.06 -0.04 1.64 1.67 2cpwA8 LEU 27 HG 0.03 0.15 -0.13 -0.04 1.64 1.66 2cpwA8 LEU 27 HD13 0.02 -0.04 -0.09 -0.04 0.93 0.78 2cpwA8 LEU 27 HD23 0.05 -0.01 -0.06 -0.04 0.89 0.83 2cpwA8 SER 28 H 0.06 0.46 -0.34 -0.55 8.46 8.09 2cpwA8 SER 28 HA 0.05 0.02 0.49 -0.75 4.49 4.30 2cpwA8 SER 28 HB2 0.04 0.03 0.18 -0.04 3.95 4.17 2cpwA8 SER 28 HB3 0.05 0.02 0.08 -0.04 3.93 4.04 2cpwA8 MET 29 H 0.12 0.36 -0.07 -0.55 8.47 8.34 2cpwA8 MET 29 HA 0.13 0.02 0.40 -0.75 4.52 4.32 2cpwA8 MET 29 HB2 0.30 0.12 0.18 -0.04 2.15 2.71 2cpwA8 MET 29 HB3 0.49 -0.04 0.01 -0.04 2.03 2.45 2cpwA8 MET 29 HG2 0.11 -0.01 0.02 -0.04 2.63 2.71 2cpwA8 MET 29 HG3 0.06 0.05 -0.03 -0.04 2.56 2.59 2cpwA8 MET 29 HE3 -0.06 -0.03 -0.13 -0.04 2.10 1.84 2cpwA8 GLY 30 H 0.18 0.19 -0.55 -0.55 8.43 7.70 2cpwA8 GLY 30 HA2 0.04 0.05 0.21 -0.51 4.01 3.79 2cpwA8 GLY 30 HA3 -0.01 0.13 0.82 -0.51 4.01 4.44 2cpwA8 PHE 31 H 0.33 0.36 0.11 -0.55 8.34 8.58 2cpwA8 PHE 31 HA 0.03 0.23 0.83 -0.75 4.62 4.96 2cpwA8 PHE 31 HB2 0.02 0.02 -0.20 -0.04 3.15 2.95 2cpwA8 PHE 31 HB3 0.02 -0.07 -0.15 -0.04 3.06 2.82 2cpwA8 PHE 31 HD2 0.03 -0.00 -0.15 -0.04 7.28 7.12 2cpwA8 PHE 31 HE2 0.06 0.03 -0.09 -0.04 7.38 7.34 2cpwA8 PHE 31 HZ 0.22 0.00 -0.06 -0.04 7.32 7.44 2cpwA8 PRO 32 HA 0.06 0.15 0.56 -0.51 4.44 4.69 2cpwA8 PRO 32 HB2 0.05 -0.16 0.06 -0.04 2.28 2.19 2cpwA8 PRO 32 HB3 0.04 0.14 0.10 -0.04 2.02 2.26 2cpwA8 PRO 32 HG2 0.08 -0.10 0.14 -0.04 2.03 2.12 2cpwA8 PRO 32 HG3 0.03 0.16 0.10 -0.04 2.03 2.28 2cpwA8 PRO 32 HD2 0.19 0.05 0.19 -0.04 3.68 4.07 2cpwA8 PRO 32 HD3 -0.01 0.33 0.24 -0.04 3.65 4.17 2cpwA8 ARG 33 H 0.04 0.24 0.16 -0.55 8.46 8.35 2cpwA8 ARG 33 HA 0.03 0.07 0.24 -0.75 4.34 3.93 2cpwA8 ARG 33 HB2 0.02 0.07 0.12 -0.04 1.90 2.07 2cpwA8 ARG 33 HB3 0.02 -0.01 0.07 -0.04 1.80 1.84 2cpwA8 ARG 33 HG2 0.01 0.03 -0.15 -0.04 1.67 1.52 2cpwA8 ARG 33 HG3 0.00 -0.05 0.02 -0.04 1.67 1.61 2cpwA8 ARG 33 HD2 0.01 -0.03 -0.02 -0.04 3.22 3.14 2cpwA8 ARG 33 HD3 0.01 0.04 -0.00 -0.04 3.22 3.22 2cpwA8 ALA 34 H 0.04 0.05 -0.46 -0.55 8.40 7.48 2cpwA8 ALA 34 HA 0.02 0.07 0.37 -0.75 4.34 4.04 2cpwA8 ALA 34 HB3 0.04 0.02 0.05 -0.04 1.41 1.48 2cpwA8 ARG 35 H 0.09 0.10 -0.03 -0.55 8.46 8.06 2cpwA8 ARG 35 HA 0.15 0.05 0.31 -0.75 4.34 4.10 2cpwA8 ARG 35 HB2 0.17 0.00 0.17 -0.04 1.90 2.20 2cpwA8 ARG 35 HB3 0.25 0.01 -0.06 -0.04 1.80 1.96 2cpwA8 ARG 35 HG2 0.24 0.05 0.00 -0.04 1.67 1.93 2cpwA8 ARG 35 HG3 0.21 0.03 0.05 -0.04 1.67 1.92 2cpwA8 ARG 35 HD2 0.11 -0.10 0.05 -0.04 3.22 3.24 2cpwA8 ARG 35 HD3 0.10 0.01 0.06 -0.04 3.22 3.35 2cpwA8 ALA 36 H 0.08 0.44 -0.34 -0.55 8.40 8.03 2cpwA8 ALA 36 HA -0.05 0.01 0.31 -0.75 4.34 3.85 2cpwA8 ALA 36 HB3 -0.02 -0.01 -0.08 -0.04 1.41 1.27 2cpwA8 GLN 37 H -0.00 0.73 -0.16 -0.55 8.47 8.49 2cpwA8 GLN 37 HA -0.06 -0.08 0.40 -0.75 4.36 3.86 2cpwA8 GLN 37 HB2 -0.01 0.05 0.35 -0.04 2.15 2.50 2cpwA8 GLN 37 HB3 -0.04 -0.06 0.01 -0.04 2.02 1.90 2cpwA8 GLN 37 HG2 -0.02 -0.10 0.03 -0.04 2.40 2.26 2cpwA8 GLN 37 HG3 -0.01 -0.10 -0.13 -0.04 2.39 2.11 2cpwA8 GLN 37 HE21 -0.03 -0.05 -0.01 -0.04 6.97 6.84 2cpwA8 GLN 37 HE22 -0.03 0.01 -0.01 -0.04 7.69 7.62 2cpwA8 LYS 38 H -0.02 0.72 0.10 -0.55 8.42 8.67 2cpwA8 LYS 38 HA -0.13 -0.04 0.32 -0.75 4.32 3.72 2cpwA8 LYS 38 HB2 0.05 -0.05 0.04 -0.04 1.87 1.86 2cpwA8 LYS 38 HB3 0.12 0.08 0.03 -0.04 1.79 1.97 2cpwA8 LYS 38 HG2 0.18 0.05 -0.07 -0.04 1.46 1.57 2cpwA8 LYS 38 HG3 -0.01 -0.04 0.05 -0.04 1.46 1.42 2cpwA8 LYS 38 HD2 0.07 -0.05 -0.01 -0.04 1.69 1.67 2cpwA8 LYS 38 HD3 0.16 -0.01 -0.03 -0.04 1.68 1.76 2cpwA8 LYS 38 HE2 0.30 0.06 -0.02 -0.04 2.99 3.28 2cpwA8 LYS 38 HE3 0.12 -0.01 -0.00 -0.04 2.99 3.05 2cpwA8 ALA 39 H -0.15 0.64 -0.29 -0.55 8.40 8.06 2cpwA8 ALA 39 HA -1.57 0.02 0.34 -0.75 4.34 2.37 2cpwA8 ALA 39 HB3 -0.00 0.04 0.05 -0.04 1.41 1.46 2cpwA8 LEU 40 H -0.19 0.95 0.06 -0.55 8.37 8.64 2cpwA8 LEU 40 HA -0.17 -0.17 0.14 -0.75 4.35 3.40 2cpwA8 LEU 40 HB2 -0.12 0.11 0.23 -0.04 1.64 1.82 2cpwA8 LEU 40 HB3 -0.11 0.03 -0.05 -0.04 1.64 1.48 2cpwA8 LEU 40 HG -0.11 -0.00 0.01 -0.04 1.64 1.50 2cpwA8 LEU 40 HD13 -0.06 -0.05 -0.28 -0.04 0.93 0.50 2cpwA8 LEU 40 HD23 -0.08 -0.05 -0.14 -0.04 0.89 0.58 2cpwA8 ALA 41 H -0.19 0.67 -0.10 -0.55 8.40 8.24 2cpwA8 ALA 41 HA -0.13 0.04 0.35 -0.75 4.34 3.84 2cpwA8 ALA 41 HB3 -0.15 -0.01 0.06 -0.04 1.41 1.27 2cpwA8 SER 42 H -0.46 0.59 -0.08 -0.55 8.46 7.97 2cpwA8 SER 42 HA -0.26 -0.07 0.38 -0.75 4.49 3.79 2cpwA8 SER 42 HB2 -1.34 0.20 0.25 -0.04 3.95 3.02 2cpwA8 SER 42 HB3 -0.80 -0.10 0.01 -0.04 3.93 3.00 2cpwA8 THR 43 H -0.40 0.70 -0.14 -0.55 8.28 7.89 2cpwA8 THR 43 HA -0.12 0.08 0.70 -0.75 4.39 4.29 2cpwA8 THR 43 HB -0.08 -0.19 0.14 -0.04 4.32 4.15 2cpwA8 THR 43 HG23 -0.14 0.01 -0.13 -0.04 1.22 0.92 2cpwA8 GLY 44 H -0.15 0.75 -0.63 -0.55 8.43 7.86 2cpwA8 GLY 44 HA2 -0.09 0.02 0.39 -0.51 4.01 3.83 2cpwA8 GLY 44 HA3 -0.07 -0.13 0.40 -0.51 4.01 3.69 2cpwA8 GLY 45 H -0.07 0.25 0.39 -0.55 8.43 8.46 2cpwA8 GLY 45 HA2 -0.08 -0.05 0.19 -0.51 4.01 3.56 2cpwA8 GLY 45 HA3 -0.07 0.11 0.69 -0.51 4.01 4.23 2cpwA8 ARG 46 H -0.06 0.17 0.25 -0.55 8.46 8.27 2cpwA8 ARG 46 HA -0.03 0.25 1.04 -0.75 4.34 4.84 2cpwA8 ARG 46 HB2 -0.03 -0.03 0.23 -0.04 1.90 2.03 2cpwA8 ARG 46 HB3 -0.02 -0.00 0.05 -0.04 1.80 1.78 2cpwA8 ARG 46 HG2 -0.03 0.07 -0.07 -0.04 1.67 1.60 2cpwA8 ARG 46 HG3 -0.03 0.04 0.00 -0.04 1.67 1.63 2cpwA8 ARG 46 HD2 -0.02 0.03 0.01 -0.04 3.22 3.20 2cpwA8 ARG 46 HD3 -0.02 -0.03 0.03 -0.04 3.22 3.16 2cpwA8 SER 47 H -0.04 0.15 0.26 -0.55 8.46 8.28 2cpwA8 SER 47 HA -0.04 0.30 1.07 -0.75 4.49 5.07 2cpwA8 SER 47 HB2 -0.02 0.15 0.02 -0.04 3.95 4.06 2cpwA8 SER 47 HB3 -0.03 -0.05 0.14 -0.04 3.93 3.96 2cpwA8 VAL 48 H -0.06 0.23 0.20 -0.55 8.24 8.07 2cpwA8 VAL 48 HA -0.09 0.18 0.63 -0.75 4.13 4.10 2cpwA8 VAL 48 HB -0.11 0.06 0.11 -0.04 2.12 2.14 2cpwA8 VAL 48 HG13 -0.07 0.03 0.06 -0.04 0.97 0.95 2cpwA8 VAL 48 HG23 -0.07 0.01 0.01 -0.04 0.95 0.86 2cpwA8 GLN 49 H -0.04 0.03 -0.02 -0.55 8.47 7.89 2cpwA8 GLN 49 HA -0.02 0.18 0.47 -0.75 4.36 4.24 2cpwA8 GLN 49 HB2 -0.02 0.01 0.11 -0.04 2.15 2.21 2cpwA8 GLN 49 HB3 -0.00 -0.01 0.05 -0.04 2.02 2.02 2cpwA8 GLN 49 HG2 0.03 0.04 -0.07 -0.04 2.40 2.35 2cpwA8 GLN 49 HG3 0.04 0.02 0.06 -0.04 2.39 2.47 2cpwA8 GLN 49 HE21 0.03 0.02 -0.01 -0.04 6.97 6.96 2cpwA8 GLN 49 HE22 0.01 0.03 -0.01 -0.04 7.69 7.69 2cpwA8 THR 50 H -0.02 0.01 -0.19 -0.55 8.28 7.53 2cpwA8 THR 50 HA 0.03 0.12 0.39 -0.75 4.39 4.18 2cpwA8 THR 50 HB -0.02 -0.04 0.11 -0.04 4.32 4.33 2cpwA8 THR 50 HG23 0.01 0.04 -0.09 -0.04 1.22 1.13 2cpwA8 ALA 51 H -0.05 0.16 -0.34 -0.55 8.40 7.62 2cpwA8 ALA 51 HA -0.02 0.11 0.29 -0.75 4.34 3.97 2cpwA8 ALA 51 HB3 -0.12 0.05 -0.02 -0.04 1.41 1.28 2cpwA8 CYS 52 H -0.12 0.43 -0.28 -0.55 8.50 7.97 2cpwA8 CYS 52 HA -0.51 -0.00 0.31 -0.75 4.58 3.62 2cpwA8 CYS 52 HB2 -0.08 0.09 0.23 -0.04 2.97 3.18 2cpwA8 CYS 52 HB3 -0.01 -0.00 -0.02 -0.04 2.97 2.89 2cpwA8 ASP 53 H 0.01 0.42 -0.24 -0.55 8.40 8.04 2cpwA8 ASP 53 HA 0.32 -0.02 0.31 -0.75 4.63 4.49 2cpwA8 ASP 53 HB2 0.10 -0.02 0.14 -0.04 2.71 2.89 2cpwA8 ASP 53 HB3 0.11 0.16 0.12 -0.04 2.70 3.05 2cpwA8 TRP 54 H 0.19 0.38 -0.20 -0.55 7.97 7.79 2cpwA8 TRP 54 HA 0.00 -0.04 0.34 -0.75 4.62 4.17 2cpwA8 TRP 54 HB2 -0.03 -0.07 0.07 -0.04 3.23 3.16 2cpwA8 TRP 54 HB3 -0.07 0.06 0.17 -0.04 3.23 3.35 2cpwA8 TRP 54 HD1 -0.01 -0.05 -0.05 -0.04 7.22 7.08 2cpwA8 TRP 54 HE1 -0.01 -0.02 -0.03 -0.04 10.20 10.10 2cpwA8 TRP 54 HE3 -0.06 0.05 -0.27 -0.04 7.59 7.27 2cpwA8 TRP 54 HZ2 -0.03 -0.02 -0.04 -0.04 7.44 7.31 2cpwA8 TRP 54 HZ3 -0.01 -0.05 -0.09 -0.04 7.13 6.94 2cpwA8 TRP 54 HH2 -0.02 -0.08 -0.10 -0.04 7.19 6.95 2cpwA8 LEU 55 H 0.17 0.77 -0.02 -0.55 8.37 8.74 2cpwA8 LEU 55 HA 0.20 -0.07 0.31 -0.75 4.35 4.04 2cpwA8 LEU 55 HB2 -0.40 0.07 0.20 -0.04 1.64 1.48 2cpwA8 LEU 55 HB3 -0.16 -0.05 -0.02 -0.04 1.64 1.36 2cpwA8 LEU 55 HG 0.28 0.00 -0.06 -0.04 1.64 1.82 2cpwA8 LEU 55 HD13 -0.23 -0.06 -0.22 -0.04 0.93 0.38 2cpwA8 LEU 55 HD23 0.24 -0.03 -0.09 -0.04 0.89 0.97 2cpwA8 PHE 56 H -0.58 0.55 -0.06 -0.55 8.34 7.69 2cpwA8 PHE 56 HA -0.02 -0.07 0.37 -0.75 4.62 4.15 2cpwA8 PHE 56 HB2 -0.00 0.07 0.15 -0.04 3.15 3.33 2cpwA8 PHE 56 HB3 -0.02 -0.10 0.02 -0.04 3.06 2.92 2cpwA8 PHE 56 HD2 0.05 -0.03 -0.07 -0.04 7.28 7.19 2cpwA8 PHE 56 HE2 0.14 -0.05 -0.10 -0.04 7.38 7.33 2cpwA8 PHE 56 HZ 0.09 -0.05 -0.04 -0.04 7.32 7.28 2cpwA8 SER 57 H 0.07 0.68 0.02 -0.55 8.46 8.69 2cpwA8 SER 57 HA -0.01 -0.11 0.38 -0.75 4.49 3.99 2cpwA8 SER 57 HB2 -0.01 0.21 0.11 -0.04 3.95 4.22 2cpwA8 SER 57 HB3 -0.18 -0.04 -0.08 -0.04 3.93 3.60 2cpwA8 HIS 58 H -0.01 0.10 0.19 -0.55 8.41 8.14 2cpwA8 HIS 58 HA -0.32 0.24 0.95 -0.75 4.63 4.74 2cpwA8 HIS 58 HB2 -0.09 -0.03 0.10 -0.04 3.26 3.21 2cpwA8 HIS 58 HB3 -0.10 -0.09 -0.02 -0.04 3.20 2.95 2cpwA8 HIS 58 HD2 -0.05 -0.10 -0.01 -0.04 6.97 6.77 2cpwA8 HIS 58 HE1 -0.08 -0.03 0.02 -0.04 7.75 7.62 2cpwA8 SER 59 H -0.29 0.26 0.01 -0.55 8.46 7.89 2cpwA8 SER 59 HA -0.05 0.13 0.79 -0.75 4.49 4.60 2cpwA8 SER 59 HB2 -0.10 0.01 -0.00 -0.04 3.95 3.81 2cpwA8 SER 59 HB3 -0.02 -0.00 -0.01 -0.04 3.93 3.86 2cpwA8 GLY 60 H -0.05 0.24 0.06 -0.55 8.43 8.13 2cpwA8 GLY 60 HA2 -0.03 0.20 0.80 -0.51 4.01 4.47 2cpwA8 GLY 60 HA3 -0.06 0.04 0.24 -0.51 4.01 3.71 2cpwA8 PRO 61 HA -0.00 0.13 0.55 -0.51 4.44 4.61 2cpwA8 PRO 61 HB2 -0.00 0.03 0.00 -0.04 2.28 2.27 2cpwA8 PRO 61 HB3 0.00 0.03 0.09 -0.04 2.02 2.10 2cpwA8 PRO 61 HG2 -0.00 0.02 0.12 -0.04 2.03 2.13 2cpwA8 PRO 61 HG3 0.00 0.05 0.09 -0.04 2.03 2.14 2cpwA8 PRO 61 HD2 -0.02 0.11 0.23 -0.04 3.68 3.97 2cpwA8 PRO 61 HD3 -0.00 0.17 0.23 -0.04 3.65 4.00 2cpwA8 SER 62 H -0.01 0.15 0.03 -0.55 8.46 8.08 2cpwA8 SER 62 HA -0.00 0.24 0.99 -0.75 4.49 4.96 2cpwA8 SER 62 HB2 -0.00 -0.06 0.06 -0.04 3.95 3.91 2cpwA8 SER 62 HB3 -0.00 0.00 -0.06 -0.04 3.93 3.82 2cpwA8 SER 63 H -0.00 0.30 0.13 -0.55 8.46 8.34 2cpwA8 SER 63 HA -0.00 0.15 0.90 -0.75 4.49 4.79 2cpwA8 SER 63 HB2 -0.00 0.04 -0.03 -0.04 3.95 3.92 2cpwA8 SER 63 HB3 0.01 -0.00 -0.06 -0.04 3.93 3.83 2cpwA8 GLY 64 H 0.01 0.13 0.02 -0.55 8.43 8.05 2cpwA8 GLY 64 HA2 0.01 0.06 0.18 -0.51 4.01 3.75 2cpwA8 GLY 64 HA3 0.00 0.16 0.37 -0.51 4.01 4.03