============================================================================= 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 32.962 36.093 -8.638 -99.200 -91.000 PHE 31 1.000 32.585 15.278 -8.154 -99.200 -91.000 TRP 54 1.040 42.854 13.530 -15.399 -99.200 -91.000 TRP6 54 1.020 43.043 13.443 -13.060 -99.200 -91.000 PHE 56 1.000 33.049 11.527 -13.659 -99.200 -91.000 HIS 58 0.900 43.224 4.271 -12.783 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2cpwA17 GLY 1 HA2 -0.00 -0.01 0.13 -0.51 4.01 3.62 2cpwA17 GLY 1 HA3 -0.00 -0.07 0.11 -0.51 4.01 3.54 2cpwA17 SER 2 H -0.00 0.05 0.00 -0.55 8.46 7.96 2cpwA17 SER 2 HA -0.00 0.16 0.67 -0.75 4.49 4.57 2cpwA17 SER 2 HB2 -0.00 0.02 -0.26 -0.04 3.95 3.68 2cpwA17 SER 2 HB3 -0.00 -0.02 0.04 -0.04 3.93 3.91 2cpwA17 SER 3 H -0.00 0.25 0.07 -0.55 8.46 8.23 2cpwA17 SER 3 HA -0.00 0.09 0.73 -0.75 4.49 4.56 2cpwA17 SER 3 HB2 -0.00 -0.03 -0.07 -0.04 3.95 3.81 2cpwA17 SER 3 HB3 -0.00 -0.00 0.09 -0.04 3.93 3.98 2cpwA17 GLY 4 H -0.00 0.10 0.04 -0.55 8.43 8.02 2cpwA17 GLY 4 HA2 -0.00 -0.01 0.36 -0.51 4.01 3.85 2cpwA17 GLY 4 HA3 -0.00 0.10 0.40 -0.51 4.01 4.00 2cpwA17 SER 5 H -0.00 -0.02 0.16 -0.55 8.46 8.05 2cpwA17 SER 5 HA -0.00 0.25 1.02 -0.75 4.49 5.00 2cpwA17 SER 5 HB2 -0.00 -0.04 -0.01 -0.04 3.95 3.86 2cpwA17 SER 5 HB3 -0.00 -0.11 0.15 -0.04 3.93 3.93 2cpwA17 SER 6 H -0.00 -0.07 0.16 -0.55 8.46 8.00 2cpwA17 SER 6 HA -0.00 0.02 0.38 -0.75 4.49 4.13 2cpwA17 SER 6 HB2 -0.00 -0.06 -0.33 -0.04 3.95 3.52 2cpwA17 SER 6 HB3 -0.00 0.13 0.03 -0.04 3.93 4.05 2cpwA17 GLY 7 H -0.00 0.27 0.19 -0.55 8.43 8.35 2cpwA17 GLY 7 HA2 0.00 0.03 0.25 -0.51 4.01 3.78 2cpwA17 GLY 7 HA3 -0.00 0.13 0.61 -0.51 4.01 4.24 2cpwA17 ARG 8 H 0.00 0.11 0.11 -0.55 8.46 8.13 2cpwA17 ARG 8 HA 0.00 0.00 0.43 -0.75 4.34 4.02 2cpwA17 ARG 8 HB2 -0.00 0.12 -0.14 -0.04 1.90 1.84 2cpwA17 ARG 8 HB3 -0.00 0.03 0.11 -0.04 1.80 1.90 2cpwA17 ARG 8 HG2 -0.00 0.03 0.02 -0.04 1.67 1.67 2cpwA17 ARG 8 HG3 0.00 -0.04 0.04 -0.04 1.67 1.64 2cpwA17 ARG 8 HD2 -0.00 -0.00 -0.07 -0.04 3.22 3.10 2cpwA17 ARG 8 HD3 -0.00 0.01 -0.16 -0.04 3.22 3.03 2cpwA17 ASN 9 H 0.00 0.09 0.12 -0.55 8.53 8.20 2cpwA17 ASN 9 HA 0.00 0.29 0.97 -0.75 4.76 5.27 2cpwA17 ASN 9 HB2 0.00 -0.06 -0.02 -0.04 2.88 2.77 2cpwA17 ASN 9 HB3 0.00 0.04 -0.00 -0.04 2.79 2.79 2cpwA17 ASN 9 HD21 0.00 0.02 0.04 -0.04 7.03 7.05 2cpwA17 ASN 9 HD22 0.00 -0.00 -0.03 -0.04 7.74 7.66 2cpwA17 ARG 10 H 0.01 0.29 0.17 -0.55 8.46 8.38 2cpwA17 ARG 10 HA 0.01 0.15 0.90 -0.75 4.34 4.64 2cpwA17 ARG 10 HB2 0.01 0.02 -0.03 -0.04 1.90 1.86 2cpwA17 ARG 10 HB3 0.02 0.01 -0.11 -0.04 1.80 1.68 2cpwA17 ARG 10 HG2 0.01 0.13 -0.14 -0.04 1.67 1.63 2cpwA17 ARG 10 HG3 0.01 0.04 -0.05 -0.04 1.67 1.63 2cpwA17 ARG 10 HD2 0.02 0.05 0.04 -0.04 3.22 3.29 2cpwA17 ARG 10 HD3 0.02 -0.25 0.17 -0.04 3.22 3.11 2cpwA17 GLN 11 H 0.01 0.05 0.15 -0.55 8.47 8.14 2cpwA17 GLN 11 HA 0.01 0.23 0.86 -0.75 4.36 4.71 2cpwA17 GLN 11 HB2 0.01 0.05 -0.01 -0.04 2.15 2.16 2cpwA17 GLN 11 HB3 0.01 -0.01 -0.00 -0.04 2.02 1.97 2cpwA17 GLN 11 HG2 0.02 -0.16 0.12 -0.04 2.40 2.34 2cpwA17 GLN 11 HG3 0.02 0.03 -0.33 -0.04 2.39 2.06 2cpwA17 GLN 11 HE21 0.01 -0.03 0.00 -0.04 6.97 6.92 2cpwA17 GLN 11 HE22 0.01 0.02 -0.02 -0.04 7.69 7.66 2cpwA17 GLN 12 H 0.02 -0.06 0.08 -0.55 8.47 7.97 2cpwA17 GLN 12 HA 0.03 -0.00 0.39 -0.75 4.36 4.02 2cpwA17 GLN 12 HB2 0.03 -0.05 -0.35 -0.04 2.15 1.74 2cpwA17 GLN 12 HB3 0.03 0.08 0.14 -0.04 2.02 2.23 2cpwA17 GLN 12 HG2 0.05 -0.02 -0.07 -0.04 2.40 2.33 2cpwA17 GLN 12 HG3 0.05 0.01 0.02 -0.04 2.39 2.43 2cpwA17 GLN 12 HE21 0.05 -0.03 0.01 -0.04 6.97 6.96 2cpwA17 GLN 12 HE22 0.05 0.03 -0.01 -0.04 7.69 7.73 2cpwA17 ARG 13 H 0.02 0.15 0.10 -0.55 8.46 8.18 2cpwA17 ARG 13 HA 0.02 0.29 0.93 -0.75 4.34 4.83 2cpwA17 ARG 13 HB2 0.02 -0.12 -0.11 -0.04 1.90 1.65 2cpwA17 ARG 13 HB3 0.01 0.06 -0.16 -0.04 1.80 1.67 2cpwA17 ARG 13 HG2 0.01 0.03 0.06 -0.04 1.67 1.73 2cpwA17 ARG 13 HG3 0.01 0.13 -0.16 -0.04 1.67 1.61 2cpwA17 ARG 13 HD2 0.01 0.00 -0.05 -0.04 3.22 3.14 2cpwA17 ARG 13 HD3 0.01 -0.07 -0.09 -0.04 3.22 3.03 2cpwA17 PRO 14 HA 0.02 0.06 0.54 -0.51 4.44 4.55 2cpwA17 PRO 14 HB2 0.01 0.01 -0.05 -0.04 2.28 2.21 2cpwA17 PRO 14 HB3 0.01 0.01 0.04 -0.04 2.02 2.04 2cpwA17 PRO 14 HG2 0.01 0.03 0.09 -0.04 2.03 2.12 2cpwA17 PRO 14 HG3 0.01 0.04 0.06 -0.04 2.03 2.11 2cpwA17 PRO 14 HD2 0.01 0.10 0.19 -0.04 3.68 3.94 2cpwA17 PRO 14 HD3 0.02 0.21 0.20 -0.04 3.65 4.03 2cpwA17 GLY 15 H 0.02 0.21 0.17 -0.55 8.43 8.28 2cpwA17 GLY 15 HA2 0.02 0.16 0.86 -0.51 4.01 4.54 2cpwA17 GLY 15 HA3 0.02 0.04 0.27 -0.51 4.01 3.83 2cpwA17 THR 16 H 0.02 0.26 -0.03 -0.55 8.28 7.98 2cpwA17 THR 16 HA 0.03 0.18 0.78 -0.75 4.39 4.62 2cpwA17 THR 16 HB 0.03 -0.04 -0.08 -0.04 4.32 4.19 2cpwA17 THR 16 HG23 0.01 0.06 -0.41 -0.04 1.22 0.84 2cpwA17 ILE 17 H 0.03 0.13 -0.00 -0.55 8.25 7.85 2cpwA17 ILE 17 HA 0.02 0.24 0.95 -0.75 4.18 4.62 2cpwA17 ILE 17 HB 0.01 -0.02 -0.06 -0.04 1.89 1.77 2cpwA17 ILE 17 HG12 0.00 0.00 -0.03 -0.04 1.49 1.43 2cpwA17 ILE 17 HG13 0.01 0.03 0.11 -0.04 1.21 1.31 2cpwA17 ILE 17 HG23 0.01 0.01 -0.06 -0.04 0.93 0.86 2cpwA17 ILE 17 HD13 0.01 0.00 -0.02 -0.04 0.88 0.83 2cpwA17 LYS 18 H 0.03 0.11 0.03 -0.55 8.42 8.03 2cpwA17 LYS 18 HA -0.01 0.16 0.82 -0.75 4.32 4.53 2cpwA17 LYS 18 HB2 0.00 -0.02 0.11 -0.04 1.87 1.92 2cpwA17 LYS 18 HB3 -0.02 -0.00 0.12 -0.04 1.79 1.85 2cpwA17 LYS 18 HG2 -0.04 -0.01 0.03 -0.04 1.46 1.40 2cpwA17 LYS 18 HG3 -0.01 0.26 -0.26 -0.04 1.46 1.41 2cpwA17 LYS 18 HD2 -0.01 0.02 -0.09 -0.04 1.69 1.57 2cpwA17 LYS 18 HD3 -0.00 -0.03 -0.05 -0.04 1.68 1.56 2cpwA17 LYS 18 HE2 -0.01 -0.01 -0.00 -0.04 2.99 2.92 2cpwA17 LYS 18 HE3 -0.03 0.00 -0.00 -0.04 2.99 2.92 2cpwA17 HIS 19 H 0.15 0.14 -0.11 -0.55 8.41 8.04 2cpwA17 HIS 19 HA -0.00 0.03 0.29 -0.75 4.63 4.20 2cpwA17 HIS 19 HB2 -0.00 0.14 -0.36 -0.04 3.26 3.00 2cpwA17 HIS 19 HB3 -0.00 -0.11 0.08 -0.04 3.20 3.13 2cpwA17 HIS 19 HD2 -0.00 0.01 0.02 -0.04 6.97 6.95 2cpwA17 HIS 19 HE1 -0.00 0.02 -0.01 -0.04 7.75 7.72 2cpwA17 GLY 20 H -0.02 0.08 -0.03 -0.55 8.43 7.92 2cpwA17 GLY 20 HA2 0.03 0.15 0.43 -0.51 4.01 4.11 2cpwA17 GLY 20 HA3 0.01 0.10 0.30 -0.51 4.01 3.92 2cpwA17 SER 21 H 0.00 0.17 0.09 -0.55 8.46 8.18 2cpwA17 SER 21 HA -0.06 0.13 0.42 -0.75 4.49 4.23 2cpwA17 SER 21 HB2 -0.01 -0.15 0.16 -0.04 3.95 3.90 2cpwA17 SER 21 HB3 -0.03 0.04 0.12 -0.04 3.93 4.02 2cpwA17 ALA 22 H -0.04 0.24 0.19 -0.55 8.40 8.23 2cpwA17 ALA 22 HA -0.04 0.10 0.35 -0.75 4.34 4.00 2cpwA17 ALA 22 HB3 -0.05 0.04 -0.03 -0.04 1.41 1.33 2cpwA17 LEU 23 H -0.03 0.02 -0.50 -0.55 8.37 7.31 2cpwA17 LEU 23 HA -0.04 0.13 0.49 -0.75 4.35 4.18 2cpwA17 LEU 23 HB2 -0.03 0.09 -0.02 -0.04 1.64 1.63 2cpwA17 LEU 23 HB3 -0.02 -0.05 0.04 -0.04 1.64 1.56 2cpwA17 LEU 23 HG -0.00 0.01 -0.29 -0.04 1.64 1.31 2cpwA17 LEU 23 HD13 0.00 -0.00 -0.03 -0.04 0.93 0.86 2cpwA17 LEU 23 HD23 -0.01 0.02 -0.04 -0.04 0.89 0.81 2cpwA17 ASP 24 H -0.01 -0.03 -0.10 -0.55 8.40 7.72 2cpwA17 ASP 24 HA 0.02 0.05 0.32 -0.75 4.63 4.26 2cpwA17 ASP 24 HB2 0.01 -0.19 0.15 -0.04 2.71 2.64 2cpwA17 ASP 24 HB3 0.02 0.08 -0.10 -0.04 2.70 2.66 2cpwA17 VAL 25 H -0.01 0.50 -0.72 -0.55 8.24 7.47 2cpwA17 VAL 25 HA 0.01 0.08 0.42 -0.75 4.13 3.89 2cpwA17 VAL 25 HB -0.03 0.17 0.08 -0.04 2.12 2.31 2cpwA17 VAL 25 HG13 -0.01 -0.02 -0.12 -0.04 0.97 0.77 2cpwA17 VAL 25 HG23 -0.01 -0.02 -0.24 -0.04 0.95 0.64 2cpwA17 LEU 26 H -0.03 0.41 0.00 -0.55 8.37 8.20 2cpwA17 LEU 26 HA -0.07 0.03 0.36 -0.75 4.35 3.91 2cpwA17 LEU 26 HB2 -0.05 0.09 0.16 -0.04 1.64 1.80 2cpwA17 LEU 26 HB3 -0.13 -0.03 -0.03 -0.04 1.64 1.41 2cpwA17 LEU 26 HG -0.16 -0.03 0.09 -0.04 1.64 1.50 2cpwA17 LEU 26 HD13 -0.13 0.00 0.02 -0.04 0.93 0.78 2cpwA17 LEU 26 HD23 -0.57 0.01 -0.01 -0.04 0.89 0.27 2cpwA17 LEU 27 H 0.04 0.44 -0.44 -0.55 8.37 7.86 2cpwA17 LEU 27 HA 0.11 0.33 0.45 -0.75 4.35 4.49 2cpwA17 LEU 27 HB2 0.04 0.16 0.09 -0.04 1.64 1.89 2cpwA17 LEU 27 HB3 0.05 -0.03 0.03 -0.04 1.64 1.64 2cpwA17 LEU 27 HG 0.03 0.22 -0.08 -0.04 1.64 1.78 2cpwA17 LEU 27 HD13 0.02 -0.04 -0.05 -0.04 0.93 0.82 2cpwA17 LEU 27 HD23 0.06 -0.03 -0.08 -0.04 0.89 0.81 2cpwA17 SER 28 H 0.05 0.40 -0.26 -0.55 8.46 8.11 2cpwA17 SER 28 HA 0.05 0.02 0.45 -0.75 4.49 4.26 2cpwA17 SER 28 HB2 0.04 0.10 0.28 -0.04 3.95 4.32 2cpwA17 SER 28 HB3 0.05 -0.02 0.03 -0.04 3.93 3.94 2cpwA17 MET 29 H 0.12 0.32 -0.21 -0.55 8.47 8.16 2cpwA17 MET 29 HA 0.13 0.00 0.39 -0.75 4.52 4.29 2cpwA17 MET 29 HB2 0.30 0.16 0.16 -0.04 2.15 2.73 2cpwA17 MET 29 HB3 0.46 -0.03 -0.01 -0.04 2.03 2.40 2cpwA17 MET 29 HG2 0.09 -0.01 -0.04 -0.04 2.63 2.63 2cpwA17 MET 29 HG3 0.04 -0.03 -0.11 -0.04 2.56 2.42 2cpwA17 MET 29 HE3 -0.01 -0.02 -0.09 -0.04 2.10 1.94 2cpwA17 GLY 30 H 0.19 0.21 -0.44 -0.55 8.43 7.84 2cpwA17 GLY 30 HA2 0.04 0.04 0.22 -0.51 4.01 3.80 2cpwA17 GLY 30 HA3 -0.01 0.13 0.85 -0.51 4.01 4.46 2cpwA17 PHE 31 H 0.32 0.35 0.16 -0.55 8.34 8.62 2cpwA17 PHE 31 HA 0.03 0.23 0.88 -0.75 4.62 5.01 2cpwA17 PHE 31 HB2 0.02 0.02 -0.17 -0.04 3.15 2.98 2cpwA17 PHE 31 HB3 0.02 -0.04 -0.13 -0.04 3.06 2.86 2cpwA17 PHE 31 HD2 0.03 -0.00 -0.15 -0.04 7.28 7.11 2cpwA17 PHE 31 HE2 0.06 0.03 -0.10 -0.04 7.38 7.33 2cpwA17 PHE 31 HZ 0.24 0.00 -0.07 -0.04 7.32 7.46 2cpwA17 PRO 32 HA 0.06 0.15 0.54 -0.51 4.44 4.68 2cpwA17 PRO 32 HB2 0.05 -0.17 0.04 -0.04 2.28 2.16 2cpwA17 PRO 32 HB3 0.03 0.13 0.10 -0.04 2.02 2.25 2cpwA17 PRO 32 HG2 0.08 -0.10 0.12 -0.04 2.03 2.09 2cpwA17 PRO 32 HG3 0.03 0.15 0.09 -0.04 2.03 2.26 2cpwA17 PRO 32 HD2 0.18 0.06 0.19 -0.04 3.68 4.07 2cpwA17 PRO 32 HD3 -0.01 0.32 0.24 -0.04 3.65 4.16 2cpwA17 ARG 33 H 0.04 0.22 0.16 -0.55 8.46 8.32 2cpwA17 ARG 33 HA 0.03 0.09 0.27 -0.75 4.34 3.98 2cpwA17 ARG 33 HB2 0.02 0.06 0.14 -0.04 1.90 2.09 2cpwA17 ARG 33 HB3 0.02 -0.01 0.05 -0.04 1.80 1.83 2cpwA17 ARG 33 HG2 0.01 -0.02 -0.07 -0.04 1.67 1.55 2cpwA17 ARG 33 HG3 0.01 -0.01 0.00 -0.04 1.67 1.63 2cpwA17 ARG 33 HD2 0.01 0.01 -0.03 -0.04 3.22 3.17 2cpwA17 ARG 33 HD3 0.00 0.01 -0.03 -0.04 3.22 3.16 2cpwA17 ALA 34 H 0.03 0.08 -0.25 -0.55 8.40 7.72 2cpwA17 ALA 34 HA 0.02 0.07 0.35 -0.75 4.34 4.03 2cpwA17 ALA 34 HB3 0.04 0.04 0.04 -0.04 1.41 1.49 2cpwA17 ARG 35 H 0.07 0.07 -0.12 -0.55 8.46 7.93 2cpwA17 ARG 35 HA 0.12 0.05 0.30 -0.75 4.34 4.05 2cpwA17 ARG 35 HB2 0.16 0.07 0.14 -0.04 1.90 2.22 2cpwA17 ARG 35 HB3 0.21 0.04 -0.07 -0.04 1.80 1.95 2cpwA17 ARG 35 HG2 0.10 -0.07 0.06 -0.04 1.67 1.73 2cpwA17 ARG 35 HG3 0.11 0.03 0.06 -0.04 1.67 1.82 2cpwA17 ARG 35 HD2 0.16 0.05 -0.01 -0.04 3.22 3.38 2cpwA17 ARG 35 HD3 0.18 -0.00 0.01 -0.04 3.22 3.36 2cpwA17 ALA 36 H 0.08 0.56 -0.31 -0.55 8.40 8.18 2cpwA17 ALA 36 HA -0.03 0.00 0.33 -0.75 4.34 3.88 2cpwA17 ALA 36 HB3 -0.01 -0.01 -0.03 -0.04 1.41 1.31 2cpwA17 GLN 37 H -0.00 0.88 -0.03 -0.55 8.47 8.78 2cpwA17 GLN 37 HA -0.06 -0.08 0.36 -0.75 4.36 3.82 2cpwA17 GLN 37 HB2 -0.01 0.07 0.30 -0.04 2.15 2.47 2cpwA17 GLN 37 HB3 -0.03 -0.04 -0.00 -0.04 2.02 1.90 2cpwA17 GLN 37 HG2 -0.03 -0.08 0.02 -0.04 2.40 2.27 2cpwA17 GLN 37 HG3 -0.01 -0.09 -0.12 -0.04 2.39 2.14 2cpwA17 GLN 37 HE21 -0.01 -0.04 -0.06 -0.04 6.97 6.82 2cpwA17 GLN 37 HE22 -0.02 0.01 -0.03 -0.04 7.69 7.61 2cpwA17 LYS 38 H -0.02 0.71 0.03 -0.55 8.42 8.59 2cpwA17 LYS 38 HA -0.11 -0.04 0.32 -0.75 4.32 3.73 2cpwA17 LYS 38 HB2 0.05 -0.04 0.03 -0.04 1.87 1.87 2cpwA17 LYS 38 HB3 0.13 0.08 0.06 -0.04 1.79 2.02 2cpwA17 LYS 38 HG2 0.26 0.05 -0.08 -0.04 1.46 1.65 2cpwA17 LYS 38 HG3 -0.01 -0.04 0.03 -0.04 1.46 1.40 2cpwA17 LYS 38 HD2 0.09 -0.05 -0.03 -0.04 1.69 1.66 2cpwA17 LYS 38 HD3 0.17 0.04 -0.03 -0.04 1.68 1.82 2cpwA17 LYS 38 HE2 0.08 0.02 -0.01 -0.04 2.99 3.03 2cpwA17 LYS 38 HE3 0.04 -0.00 -0.01 -0.04 2.99 2.99 2cpwA17 ALA 39 H -0.09 0.59 -0.20 -0.55 8.40 8.16 2cpwA17 ALA 39 HA -1.44 0.01 0.32 -0.75 4.34 2.47 2cpwA17 ALA 39 HB3 0.05 0.04 0.07 -0.04 1.41 1.52 2cpwA17 LEU 40 H -0.18 0.96 0.04 -0.55 8.37 8.64 2cpwA17 LEU 40 HA -0.17 -0.16 0.14 -0.75 4.35 3.40 2cpwA17 LEU 40 HB2 -0.12 0.13 0.17 -0.04 1.64 1.78 2cpwA17 LEU 40 HB3 -0.11 0.04 -0.08 -0.04 1.64 1.45 2cpwA17 LEU 40 HG -0.11 -0.03 -0.02 -0.04 1.64 1.44 2cpwA17 LEU 40 HD13 -0.06 -0.04 -0.30 -0.04 0.93 0.48 2cpwA17 LEU 40 HD23 -0.08 -0.04 -0.15 -0.04 0.89 0.58 2cpwA17 ALA 41 H -0.19 0.78 -0.08 -0.55 8.40 8.37 2cpwA17 ALA 41 HA -0.14 0.02 0.35 -0.75 4.34 3.82 2cpwA17 ALA 41 HB3 -0.15 0.01 0.06 -0.04 1.41 1.29 2cpwA17 SER 42 H -0.48 0.64 -0.04 -0.55 8.46 8.02 2cpwA17 SER 42 HA -0.28 -0.07 0.38 -0.75 4.49 3.76 2cpwA17 SER 42 HB2 -1.47 0.16 0.18 -0.04 3.95 2.79 2cpwA17 SER 42 HB3 -0.81 -0.10 0.02 -0.04 3.93 3.00 2cpwA17 THR 43 H -0.41 0.71 -0.21 -0.55 8.28 7.82 2cpwA17 THR 43 HA -0.14 0.08 0.75 -0.75 4.39 4.33 2cpwA17 THR 43 HB -0.09 -0.15 0.10 -0.04 4.32 4.13 2cpwA17 THR 43 HG23 -0.26 0.07 -0.15 -0.04 1.22 0.84 2cpwA17 GLY 44 H -0.16 0.76 -0.50 -0.55 8.43 7.99 2cpwA17 GLY 44 HA2 -0.09 0.02 0.40 -0.51 4.01 3.82 2cpwA17 GLY 44 HA3 -0.08 -0.13 0.38 -0.51 4.01 3.67 2cpwA17 GLY 45 H -0.08 0.25 0.44 -0.55 8.43 8.50 2cpwA17 GLY 45 HA2 -0.09 -0.04 0.18 -0.51 4.01 3.55 2cpwA17 GLY 45 HA3 -0.07 0.11 0.69 -0.51 4.01 4.23 2cpwA17 ARG 46 H -0.06 0.17 0.26 -0.55 8.46 8.28 2cpwA17 ARG 46 HA -0.04 0.25 1.02 -0.75 4.34 4.82 2cpwA17 ARG 46 HB2 -0.04 -0.04 0.22 -0.04 1.90 2.01 2cpwA17 ARG 46 HB3 -0.03 0.00 0.05 -0.04 1.80 1.79 2cpwA17 ARG 46 HG2 -0.04 0.07 -0.12 -0.04 1.67 1.54 2cpwA17 ARG 46 HG3 -0.04 0.04 0.01 -0.04 1.67 1.64 2cpwA17 ARG 46 HD2 -0.02 -0.02 0.02 -0.04 3.22 3.15 2cpwA17 ARG 46 HD3 -0.03 0.02 -0.00 -0.04 3.22 3.17 2cpwA17 SER 47 H -0.04 0.16 0.25 -0.55 8.46 8.28 2cpwA17 SER 47 HA -0.03 0.29 1.07 -0.75 4.49 5.06 2cpwA17 SER 47 HB2 -0.02 0.14 0.02 -0.04 3.95 4.04 2cpwA17 SER 47 HB3 -0.02 -0.04 0.14 -0.04 3.93 3.97 2cpwA17 VAL 48 H -0.04 0.23 0.19 -0.55 8.24 8.07 2cpwA17 VAL 48 HA -0.08 0.17 0.59 -0.75 4.13 4.06 2cpwA17 VAL 48 HB -0.09 0.07 0.09 -0.04 2.12 2.15 2cpwA17 VAL 48 HG13 -0.05 0.03 0.06 -0.04 0.97 0.97 2cpwA17 VAL 48 HG23 -0.03 0.01 0.03 -0.04 0.95 0.92 2cpwA17 GLN 49 H -0.02 0.03 -0.03 -0.55 8.47 7.90 2cpwA17 GLN 49 HA -0.00 0.17 0.43 -0.75 4.36 4.20 2cpwA17 GLN 49 HB2 0.00 -0.07 0.13 -0.04 2.15 2.17 2cpwA17 GLN 49 HB3 0.02 0.09 -0.05 -0.04 2.02 2.04 2cpwA17 GLN 49 HG2 0.01 -0.03 0.01 -0.04 2.40 2.35 2cpwA17 GLN 49 HG3 0.01 0.04 0.03 -0.04 2.39 2.43 2cpwA17 GLN 49 HE21 0.04 -0.03 -0.02 -0.04 6.97 6.92 2cpwA17 GLN 49 HE22 0.07 0.06 -0.01 -0.04 7.69 7.77 2cpwA17 THR 50 H -0.01 0.03 -0.18 -0.55 8.28 7.57 2cpwA17 THR 50 HA 0.04 0.10 0.36 -0.75 4.39 4.14 2cpwA17 THR 50 HB -0.02 -0.01 0.11 -0.04 4.32 4.36 2cpwA17 THR 50 HG23 0.01 0.04 -0.08 -0.04 1.22 1.14 2cpwA17 ALA 51 H -0.04 0.18 -0.35 -0.55 8.40 7.65 2cpwA17 ALA 51 HA -0.02 0.09 0.26 -0.75 4.34 3.93 2cpwA17 ALA 51 HB3 -0.11 0.05 -0.01 -0.04 1.41 1.29 2cpwA17 CYS 52 H -0.10 0.46 -0.26 -0.55 8.50 8.05 2cpwA17 CYS 52 HA -0.48 -0.01 0.32 -0.75 4.58 3.65 2cpwA17 CYS 52 HB2 -0.04 0.11 0.25 -0.04 2.97 3.24 2cpwA17 CYS 52 HB3 0.08 -0.01 -0.02 -0.04 2.97 2.98 2cpwA17 ASP 53 H 0.04 0.45 -0.17 -0.55 8.40 8.17 2cpwA17 ASP 53 HA 0.30 -0.03 0.31 -0.75 4.63 4.45 2cpwA17 ASP 53 HB2 0.10 0.00 0.15 -0.04 2.71 2.92 2cpwA17 ASP 53 HB3 0.12 0.07 0.04 -0.04 2.70 2.89 2cpwA17 TRP 54 H 0.20 0.44 -0.18 -0.55 7.97 7.89 2cpwA17 TRP 54 HA -0.01 -0.05 0.29 -0.75 4.62 4.10 2cpwA17 TRP 54 HB2 -0.04 -0.07 0.05 -0.04 3.23 3.12 2cpwA17 TRP 54 HB3 -0.08 0.07 0.16 -0.04 3.23 3.34 2cpwA17 TRP 54 HD1 -0.02 -0.05 -0.07 -0.04 7.22 7.04 2cpwA17 TRP 54 HE1 -0.03 -0.04 -0.06 -0.04 10.20 10.03 2cpwA17 TRP 54 HE3 -0.08 0.04 -0.20 -0.04 7.59 7.32 2cpwA17 TRP 54 HZ2 -0.04 -0.03 -0.05 -0.04 7.44 7.28 2cpwA17 TRP 54 HZ3 -0.03 -0.05 -0.09 -0.04 7.13 6.92 2cpwA17 TRP 54 HH2 -0.02 -0.06 -0.10 -0.04 7.19 6.96 2cpwA17 LEU 55 H 0.18 0.73 -0.01 -0.55 8.37 8.72 2cpwA17 LEU 55 HA 0.10 -0.08 0.31 -0.75 4.35 3.93 2cpwA17 LEU 55 HB2 -0.43 0.12 0.22 -0.04 1.64 1.51 2cpwA17 LEU 55 HB3 -0.22 -0.05 0.00 -0.04 1.64 1.33 2cpwA17 LEU 55 HG 0.26 -0.02 -0.02 -0.04 1.64 1.81 2cpwA17 LEU 55 HD13 -0.21 -0.05 -0.20 -0.04 0.93 0.43 2cpwA17 LEU 55 HD23 0.19 -0.02 -0.08 -0.04 0.89 0.95 2cpwA17 PHE 56 H -0.62 0.45 -0.02 -0.55 8.34 7.60 2cpwA17 PHE 56 HA 0.02 -0.08 0.37 -0.75 4.62 4.17 2cpwA17 PHE 56 HB2 0.02 0.05 0.14 -0.04 3.15 3.32 2cpwA17 PHE 56 HB3 0.02 -0.10 0.02 -0.04 3.06 2.95 2cpwA17 PHE 56 HD2 0.07 -0.03 -0.09 -0.04 7.28 7.19 2cpwA17 PHE 56 HE2 0.15 -0.05 -0.09 -0.04 7.38 7.35 2cpwA17 PHE 56 HZ 0.11 -0.04 -0.04 -0.04 7.32 7.31 2cpwA17 SER 57 H 0.08 0.75 0.00 -0.55 8.46 8.74 2cpwA17 SER 57 HA 0.02 -0.14 0.37 -0.75 4.49 3.99 2cpwA17 SER 57 HB2 0.02 0.11 0.08 -0.04 3.95 4.11 2cpwA17 SER 57 HB3 -0.18 0.00 -0.03 -0.04 3.93 3.68 2cpwA17 HIS 58 H -0.00 0.03 0.22 -0.55 8.41 8.11 2cpwA17 HIS 58 HA -0.28 0.29 0.98 -0.75 4.63 4.86 2cpwA17 HIS 58 HB2 -0.09 0.06 0.05 -0.04 3.26 3.25 2cpwA17 HIS 58 HB3 -0.08 -0.08 0.09 -0.04 3.20 3.08 2cpwA17 HIS 58 HD2 -0.12 0.13 0.03 -0.04 6.97 6.96 2cpwA17 HIS 58 HE1 -0.04 -0.01 -0.23 -0.04 7.75 7.43 2cpwA17 SER 59 H -0.69 0.23 0.04 -0.55 8.46 7.49 2cpwA17 SER 59 HA -0.17 0.16 1.00 -0.75 4.49 4.73 2cpwA17 SER 59 HB2 -0.26 0.02 0.14 -0.04 3.95 3.81 2cpwA17 SER 59 HB3 -0.04 -0.03 0.06 -0.04 3.93 3.88 2cpwA17 GLY 60 H -0.11 0.25 0.02 -0.55 8.43 8.04 2cpwA17 GLY 60 HA2 -0.05 0.04 0.30 -0.51 4.01 3.79 2cpwA17 GLY 60 HA3 -0.13 0.17 0.53 -0.51 4.01 4.08 2cpwA17 PRO 61 HA 0.04 0.00 0.58 -0.51 4.44 4.55 2cpwA17 PRO 61 HB2 0.02 0.05 0.09 -0.04 2.28 2.40 2cpwA17 PRO 61 HB3 0.01 0.00 0.09 -0.04 2.02 2.09 2cpwA17 PRO 61 HG2 0.01 0.06 0.12 -0.04 2.03 2.19 2cpwA17 PRO 61 HG3 0.01 0.03 0.09 -0.04 2.03 2.11 2cpwA17 PRO 61 HD2 0.00 0.15 0.15 -0.04 3.68 3.95 2cpwA17 PRO 61 HD3 -0.01 0.10 0.18 -0.04 3.65 3.88 2cpwA17 SER 62 H 0.08 0.18 0.27 -0.55 8.46 8.45 2cpwA17 SER 62 HA 0.07 0.14 0.59 -0.75 4.49 4.53 2cpwA17 SER 62 HB2 -0.09 0.10 0.00 -0.04 3.95 3.92 2cpwA17 SER 62 HB3 -0.07 -0.00 0.02 -0.04 3.93 3.83 2cpwA17 SER 63 H 0.02 -0.08 0.02 -0.55 8.46 7.86 2cpwA17 SER 63 HA 0.00 -0.09 0.34 -0.75 4.49 3.99 2cpwA17 SER 63 HB2 0.01 -0.02 -0.38 -0.04 3.95 3.52 2cpwA17 SER 63 HB3 0.00 0.24 0.05 -0.04 3.93 4.19 2cpwA17 GLY 64 H -0.01 0.03 0.03 -0.55 8.43 7.95 2cpwA17 GLY 64 HA2 -0.02 0.14 0.23 -0.51 4.01 3.85 2cpwA17 GLY 64 HA3 -0.01 0.02 0.19 -0.51 4.01 3.70