============================================================================= 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 25.458 -7.952 22.446 -99.200 -91.000 PHE 31 1.000 8.024 -9.922 10.535 -99.200 -91.000 TRP 54 1.040 2.304 -1.667 16.289 -99.200 -91.000 TRP6 54 1.020 3.524 -1.445 14.295 -99.200 -91.000 PHE 56 1.000 2.467 -11.124 13.166 -99.200 -91.000 HIS 58 0.900 -5.683 -9.428 17.391 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2cpwA16 GLY 1 HA2 0.00 -0.06 0.22 -0.51 4.01 3.66 2cpwA16 GLY 1 HA3 0.01 -0.05 0.13 -0.51 4.01 3.59 2cpwA16 SER 2 H 0.00 0.23 0.14 -0.55 8.46 8.29 2cpwA16 SER 2 HA 0.01 0.06 0.48 -0.75 4.49 4.28 2cpwA16 SER 2 HB2 0.01 -0.02 -0.19 -0.04 3.95 3.70 2cpwA16 SER 2 HB3 0.01 -0.04 -0.04 -0.04 3.93 3.82 2cpwA16 SER 3 H 0.01 0.33 0.22 -0.55 8.46 8.47 2cpwA16 SER 3 HA 0.00 0.09 0.43 -0.75 4.49 4.26 2cpwA16 SER 3 HB2 0.00 -0.03 0.10 -0.04 3.95 3.99 2cpwA16 SER 3 HB3 0.00 0.21 -0.03 -0.04 3.93 4.08 2cpwA16 GLY 4 H 0.00 0.28 0.16 -0.55 8.43 8.33 2cpwA16 GLY 4 HA2 0.00 0.13 0.75 -0.51 4.01 4.39 2cpwA16 GLY 4 HA3 0.00 0.05 0.29 -0.51 4.01 3.84 2cpwA16 SER 5 H 0.00 0.22 -0.01 -0.55 8.46 8.13 2cpwA16 SER 5 HA 0.00 0.13 0.75 -0.75 4.49 4.62 2cpwA16 SER 5 HB2 0.00 0.03 -0.18 -0.04 3.95 3.77 2cpwA16 SER 5 HB3 0.00 0.01 0.13 -0.04 3.93 4.03 2cpwA16 SER 6 H 0.00 0.07 -0.01 -0.55 8.46 7.98 2cpwA16 SER 6 HA 0.00 0.19 0.74 -0.75 4.49 4.67 2cpwA16 SER 6 HB2 0.00 -0.09 -0.17 -0.04 3.95 3.66 2cpwA16 SER 6 HB3 0.00 0.07 0.03 -0.04 3.93 3.99 2cpwA16 GLY 7 H 0.00 0.24 0.17 -0.55 8.43 8.30 2cpwA16 GLY 7 HA2 0.00 0.03 0.36 -0.51 4.01 3.89 2cpwA16 GLY 7 HA3 0.00 0.12 0.42 -0.51 4.01 4.04 2cpwA16 ARG 8 H 0.00 0.05 0.15 -0.55 8.46 8.11 2cpwA16 ARG 8 HA 0.00 0.20 0.86 -0.75 4.34 4.65 2cpwA16 ARG 8 HB2 0.00 -0.10 0.16 -0.04 1.90 1.93 2cpwA16 ARG 8 HB3 0.00 0.13 -0.01 -0.04 1.80 1.88 2cpwA16 ARG 8 HG2 0.00 0.04 0.02 -0.04 1.67 1.69 2cpwA16 ARG 8 HG3 0.00 0.02 -0.02 -0.04 1.67 1.64 2cpwA16 ARG 8 HD2 0.00 -0.05 -0.05 -0.04 3.22 3.08 2cpwA16 ARG 8 HD3 0.00 -0.01 0.01 -0.04 3.22 3.18 2cpwA16 ASN 9 H 0.00 -0.06 0.10 -0.55 8.53 8.02 2cpwA16 ASN 9 HA 0.00 -0.02 0.34 -0.75 4.76 4.34 2cpwA16 ASN 9 HB2 0.00 0.19 -0.50 -0.04 2.88 2.54 2cpwA16 ASN 9 HB3 0.00 0.05 -0.10 -0.04 2.79 2.70 2cpwA16 ASN 9 HD21 0.00 0.03 -0.02 -0.04 7.03 7.00 2cpwA16 ASN 9 HD22 0.00 0.01 -0.02 -0.04 7.74 7.69 2cpwA16 ARG 10 H 0.00 0.13 0.07 -0.55 8.46 8.10 2cpwA16 ARG 10 HA 0.00 0.17 0.74 -0.75 4.34 4.50 2cpwA16 ARG 10 HB2 0.00 -0.02 0.20 -0.04 1.90 2.04 2cpwA16 ARG 10 HB3 0.00 0.03 0.10 -0.04 1.80 1.89 2cpwA16 ARG 10 HG2 0.00 0.03 -0.00 -0.04 1.67 1.66 2cpwA16 ARG 10 HG3 0.00 0.00 -0.12 -0.04 1.67 1.51 2cpwA16 ARG 10 HD2 0.00 -0.00 -0.02 -0.04 3.22 3.16 2cpwA16 ARG 10 HD3 0.00 -0.03 0.03 -0.04 3.22 3.19 2cpwA16 GLN 11 H 0.00 0.34 -0.10 -0.55 8.47 8.17 2cpwA16 GLN 11 HA 0.00 -0.00 0.37 -0.75 4.36 3.98 2cpwA16 GLN 11 HB2 0.00 0.19 0.01 -0.04 2.15 2.32 2cpwA16 GLN 11 HB3 0.00 -0.01 -0.09 -0.04 2.02 1.89 2cpwA16 GLN 11 HG2 0.01 -0.01 -0.03 -0.04 2.40 2.32 2cpwA16 GLN 11 HG3 0.01 -0.01 -0.16 -0.04 2.39 2.18 2cpwA16 GLN 11 HE21 0.01 0.02 -0.06 -0.04 6.97 6.89 2cpwA16 GLN 11 HE22 0.01 -0.02 -0.02 -0.04 7.69 7.62 2cpwA16 GLN 12 H 0.01 0.15 -0.03 -0.55 8.47 8.05 2cpwA16 GLN 12 HA 0.01 0.21 0.88 -0.75 4.36 4.71 2cpwA16 GLN 12 HB2 0.00 -0.08 0.02 -0.04 2.15 2.06 2cpwA16 GLN 12 HB3 0.00 0.01 0.19 -0.04 2.02 2.19 2cpwA16 GLN 12 HG2 0.00 -0.00 0.04 -0.04 2.40 2.39 2cpwA16 GLN 12 HG3 0.00 0.15 0.12 -0.04 2.39 2.63 2cpwA16 GLN 12 HE21 0.00 0.00 0.03 -0.04 6.97 6.96 2cpwA16 GLN 12 HE22 0.00 -0.04 0.02 -0.04 7.69 7.63 2cpwA16 ARG 13 H 0.01 0.34 0.00 -0.55 8.46 8.27 2cpwA16 ARG 13 HA 0.01 0.13 0.38 -0.75 4.34 4.11 2cpwA16 ARG 13 HB2 0.01 -0.07 0.10 -0.04 1.90 1.90 2cpwA16 ARG 13 HB3 0.01 0.24 0.04 -0.04 1.80 2.05 2cpwA16 ARG 13 HG2 0.01 -0.12 -0.26 -0.04 1.67 1.25 2cpwA16 ARG 13 HG3 0.01 0.03 -0.38 -0.04 1.67 1.29 2cpwA16 ARG 13 HD2 0.01 -0.02 -0.07 -0.04 3.22 3.09 2cpwA16 ARG 13 HD3 0.01 0.04 -0.11 -0.04 3.22 3.12 2cpwA16 PRO 14 HA 0.01 0.15 0.51 -0.51 4.44 4.60 2cpwA16 PRO 14 HB2 0.02 -0.01 -0.05 -0.04 2.28 2.20 2cpwA16 PRO 14 HB3 0.02 0.05 0.04 -0.04 2.02 2.09 2cpwA16 PRO 14 HG2 0.02 -0.01 0.11 -0.04 2.03 2.11 2cpwA16 PRO 14 HG3 0.02 0.10 0.07 -0.04 2.03 2.18 2cpwA16 PRO 14 HD2 0.01 0.07 0.23 -0.04 3.68 3.95 2cpwA16 PRO 14 HD3 0.02 0.21 0.19 -0.04 3.65 4.02 2cpwA16 GLY 15 H 0.01 0.09 -0.01 -0.55 8.43 7.98 2cpwA16 GLY 15 HA2 0.01 -0.02 0.29 -0.51 4.01 3.79 2cpwA16 GLY 15 HA3 0.01 0.06 0.25 -0.51 4.01 3.81 2cpwA16 THR 16 H 0.01 0.17 -0.03 -0.55 8.28 7.88 2cpwA16 THR 16 HA 0.01 0.11 0.57 -0.75 4.39 4.32 2cpwA16 THR 16 HB 0.01 0.32 -0.31 -0.04 4.32 4.29 2cpwA16 THR 16 HG23 0.02 -0.01 -0.16 -0.04 1.22 1.03 2cpwA16 ILE 17 H 0.01 0.23 -0.04 -0.55 8.25 7.90 2cpwA16 ILE 17 HA 0.01 0.13 0.75 -0.75 4.18 4.33 2cpwA16 ILE 17 HB 0.00 0.00 0.12 -0.04 1.89 1.97 2cpwA16 ILE 17 HG12 0.01 -0.00 -0.06 -0.04 1.49 1.39 2cpwA16 ILE 17 HG13 0.00 0.03 0.13 -0.04 1.21 1.34 2cpwA16 ILE 17 HG23 0.01 0.08 -0.15 -0.04 0.93 0.82 2cpwA16 ILE 17 HD13 -0.00 0.01 0.02 -0.04 0.88 0.86 2cpwA16 LYS 18 H 0.03 0.23 -0.24 -0.55 8.42 7.89 2cpwA16 LYS 18 HA 0.02 0.12 0.67 -0.75 4.32 4.38 2cpwA16 LYS 18 HB2 0.02 -0.10 -0.15 -0.04 1.87 1.60 2cpwA16 LYS 18 HB3 0.04 0.05 0.21 -0.04 1.79 2.05 2cpwA16 LYS 18 HG2 0.02 -0.01 0.05 -0.04 1.46 1.48 2cpwA16 LYS 18 HG3 0.02 0.00 0.14 -0.04 1.46 1.58 2cpwA16 LYS 18 HD2 0.01 0.26 -0.02 -0.04 1.69 1.90 2cpwA16 LYS 18 HD3 0.01 -0.05 -0.04 -0.04 1.68 1.57 2cpwA16 LYS 18 HE2 0.01 -0.02 0.02 -0.04 2.99 2.95 2cpwA16 LYS 18 HE3 0.01 -0.02 0.04 -0.04 2.99 2.98 2cpwA16 HIS 19 H 0.03 0.07 -0.06 -0.55 8.41 7.91 2cpwA16 HIS 19 HA -0.00 -0.06 0.39 -0.75 4.63 4.20 2cpwA16 HIS 19 HB2 -0.00 -0.05 -0.33 -0.04 3.26 2.84 2cpwA16 HIS 19 HB3 -0.00 0.16 0.13 -0.04 3.20 3.44 2cpwA16 HIS 19 HD2 -0.00 -0.22 0.08 -0.04 6.97 6.79 2cpwA16 HIS 19 HE1 -0.00 0.01 0.00 -0.04 7.75 7.71 2cpwA16 GLY 20 H 0.26 0.04 0.06 -0.55 8.43 8.24 2cpwA16 GLY 20 HA2 0.04 0.22 0.61 -0.51 4.01 4.37 2cpwA16 GLY 20 HA3 0.06 -0.03 0.31 -0.51 4.01 3.84 2cpwA16 SER 21 H 0.01 0.21 0.08 -0.55 8.46 8.21 2cpwA16 SER 21 HA -0.05 0.16 0.45 -0.75 4.49 4.30 2cpwA16 SER 21 HB2 -0.02 0.06 -0.27 -0.04 3.95 3.67 2cpwA16 SER 21 HB3 -0.03 -0.25 0.01 -0.04 3.93 3.62 2cpwA16 ALA 22 H -0.04 0.32 0.12 -0.55 8.40 8.25 2cpwA16 ALA 22 HA -0.02 0.04 0.33 -0.75 4.34 3.93 2cpwA16 ALA 22 HB3 -0.05 0.06 -0.06 -0.04 1.41 1.32 2cpwA16 LEU 23 H -0.04 0.05 -0.52 -0.55 8.37 7.32 2cpwA16 LEU 23 HA -0.04 0.14 0.52 -0.75 4.35 4.21 2cpwA16 LEU 23 HB2 -0.05 0.10 -0.04 -0.04 1.64 1.61 2cpwA16 LEU 23 HB3 -0.03 -0.03 0.03 -0.04 1.64 1.57 2cpwA16 LEU 23 HG -0.01 0.01 -0.27 -0.04 1.64 1.33 2cpwA16 LEU 23 HD13 -0.01 -0.00 -0.06 -0.04 0.93 0.82 2cpwA16 LEU 23 HD23 -0.02 0.03 -0.06 -0.04 0.89 0.79 2cpwA16 ASP 24 H -0.01 0.02 -0.06 -0.55 8.40 7.81 2cpwA16 ASP 24 HA 0.01 0.07 0.30 -0.75 4.63 4.26 2cpwA16 ASP 24 HB2 0.00 0.03 0.06 -0.04 2.71 2.76 2cpwA16 ASP 24 HB3 0.01 -0.14 0.08 -0.04 2.70 2.60 2cpwA16 VAL 25 H -0.00 0.60 -0.53 -0.55 8.24 7.76 2cpwA16 VAL 25 HA 0.02 0.06 0.41 -0.75 4.13 3.87 2cpwA16 VAL 25 HB -0.01 0.18 0.09 -0.04 2.12 2.34 2cpwA16 VAL 25 HG13 0.01 -0.00 -0.09 -0.04 0.97 0.84 2cpwA16 VAL 25 HG23 0.01 -0.01 -0.11 -0.04 0.95 0.81 2cpwA16 LEU 26 H -0.01 0.38 -0.02 -0.55 8.37 8.17 2cpwA16 LEU 26 HA 0.01 0.02 0.38 -0.75 4.35 4.01 2cpwA16 LEU 26 HB2 -0.04 0.12 0.21 -0.04 1.64 1.88 2cpwA16 LEU 26 HB3 -0.06 -0.03 -0.04 -0.04 1.64 1.47 2cpwA16 LEU 26 HG -0.13 -0.05 0.11 -0.04 1.64 1.53 2cpwA16 LEU 26 HD13 -0.14 -0.02 0.05 -0.04 0.93 0.78 2cpwA16 LEU 26 HD23 -0.56 0.00 -0.00 -0.04 0.89 0.29 2cpwA16 LEU 27 H 0.05 0.47 -0.34 -0.55 8.37 8.00 2cpwA16 LEU 27 HA 0.11 0.34 0.44 -0.75 4.35 4.48 2cpwA16 LEU 27 HB2 0.04 0.15 0.08 -0.04 1.64 1.87 2cpwA16 LEU 27 HB3 0.04 -0.02 0.04 -0.04 1.64 1.66 2cpwA16 LEU 27 HG 0.03 0.19 -0.11 -0.04 1.64 1.71 2cpwA16 LEU 27 HD13 0.02 -0.04 -0.10 -0.04 0.93 0.76 2cpwA16 LEU 27 HD23 0.05 0.00 -0.06 -0.04 0.89 0.84 2cpwA16 SER 28 H 0.06 0.38 -0.34 -0.55 8.46 8.01 2cpwA16 SER 28 HA 0.05 0.02 0.47 -0.75 4.49 4.27 2cpwA16 SER 28 HB2 0.04 0.05 0.24 -0.04 3.95 4.24 2cpwA16 SER 28 HB3 0.05 -0.00 0.05 -0.04 3.93 3.99 2cpwA16 MET 29 H 0.13 0.33 -0.13 -0.55 8.47 8.25 2cpwA16 MET 29 HA 0.12 0.02 0.39 -0.75 4.52 4.30 2cpwA16 MET 29 HB2 0.37 0.14 0.18 -0.04 2.15 2.80 2cpwA16 MET 29 HB3 0.46 -0.02 0.00 -0.04 2.03 2.43 2cpwA16 MET 29 HG2 0.12 -0.00 0.01 -0.04 2.63 2.72 2cpwA16 MET 29 HG3 0.10 -0.02 -0.05 -0.04 2.56 2.55 2cpwA16 MET 29 HE3 0.04 -0.03 -0.07 -0.04 2.10 2.00 2cpwA16 GLY 30 H 0.14 0.19 -0.57 -0.55 8.43 7.63 2cpwA16 GLY 30 HA2 0.01 0.05 0.20 -0.51 4.01 3.76 2cpwA16 GLY 30 HA3 -0.05 0.13 0.81 -0.51 4.01 4.39 2cpwA16 PHE 31 H 0.27 0.34 0.11 -0.55 8.34 8.50 2cpwA16 PHE 31 HA 0.03 0.24 0.82 -0.75 4.62 4.96 2cpwA16 PHE 31 HB2 0.02 0.07 -0.14 -0.04 3.15 3.06 2cpwA16 PHE 31 HB3 0.02 -0.06 -0.16 -0.04 3.06 2.81 2cpwA16 PHE 31 HD2 0.03 0.01 -0.10 -0.04 7.28 7.17 2cpwA16 PHE 31 HE2 0.05 0.03 -0.09 -0.04 7.38 7.32 2cpwA16 PHE 31 HZ 0.25 0.00 -0.08 -0.04 7.32 7.45 2cpwA16 PRO 32 HA 0.06 0.14 0.54 -0.51 4.44 4.67 2cpwA16 PRO 32 HB2 0.06 -0.14 0.03 -0.04 2.28 2.20 2cpwA16 PRO 32 HB3 0.04 0.14 0.09 -0.04 2.02 2.25 2cpwA16 PRO 32 HG2 0.10 -0.07 0.13 -0.04 2.03 2.15 2cpwA16 PRO 32 HG3 0.05 0.16 0.09 -0.04 2.03 2.29 2cpwA16 PRO 32 HD2 0.26 0.05 0.18 -0.04 3.68 4.13 2cpwA16 PRO 32 HD3 0.03 0.32 0.24 -0.04 3.65 4.20 2cpwA16 ARG 33 H 0.05 0.24 0.15 -0.55 8.46 8.34 2cpwA16 ARG 33 HA 0.03 0.06 0.25 -0.75 4.34 3.93 2cpwA16 ARG 33 HB2 0.02 0.07 0.10 -0.04 1.90 2.05 2cpwA16 ARG 33 HB3 0.02 -0.02 0.11 -0.04 1.80 1.87 2cpwA16 ARG 33 HG2 0.00 0.02 -0.30 -0.04 1.67 1.35 2cpwA16 ARG 33 HG3 -0.00 -0.05 -0.06 -0.04 1.67 1.51 2cpwA16 ARG 33 HD2 0.01 0.03 -0.02 -0.04 3.22 3.19 2cpwA16 ARG 33 HD3 0.00 0.03 -0.04 -0.04 3.22 3.17 2cpwA16 ALA 34 H 0.04 0.10 -0.28 -0.55 8.40 7.71 2cpwA16 ALA 34 HA 0.02 0.05 0.34 -0.75 4.34 4.00 2cpwA16 ALA 34 HB3 0.05 0.04 0.05 -0.04 1.41 1.50 2cpwA16 ARG 35 H 0.10 0.10 -0.14 -0.55 8.46 7.96 2cpwA16 ARG 35 HA 0.20 0.05 0.31 -0.75 4.34 4.16 2cpwA16 ARG 35 HB2 0.18 0.05 0.17 -0.04 1.90 2.26 2cpwA16 ARG 35 HB3 0.24 -0.01 -0.06 -0.04 1.80 1.93 2cpwA16 ARG 35 HG2 0.22 0.05 0.03 -0.04 1.67 1.94 2cpwA16 ARG 35 HG3 0.23 0.05 0.03 -0.04 1.67 1.94 2cpwA16 ARG 35 HD2 0.12 -0.12 0.06 -0.04 3.22 3.24 2cpwA16 ARG 35 HD3 0.10 0.07 0.03 -0.04 3.22 3.39 2cpwA16 ALA 36 H 0.07 0.47 -0.25 -0.55 8.40 8.15 2cpwA16 ALA 36 HA -0.08 -0.02 0.31 -0.75 4.34 3.80 2cpwA16 ALA 36 HB3 -0.03 -0.01 -0.04 -0.04 1.41 1.28 2cpwA16 GLN 37 H -0.02 0.83 -0.20 -0.55 8.47 8.53 2cpwA16 GLN 37 HA -0.10 -0.08 0.38 -0.75 4.36 3.82 2cpwA16 GLN 37 HB2 -0.02 0.08 0.26 -0.04 2.15 2.43 2cpwA16 GLN 37 HB3 -0.05 -0.04 -0.01 -0.04 2.02 1.88 2cpwA16 GLN 37 HG2 -0.04 -0.09 -0.02 -0.04 2.40 2.21 2cpwA16 GLN 37 HG3 -0.02 -0.08 -0.16 -0.04 2.39 2.09 2cpwA16 GLN 37 HE21 -0.02 -0.04 -0.06 -0.04 6.97 6.81 2cpwA16 GLN 37 HE22 -0.02 0.01 -0.04 -0.04 7.69 7.60 2cpwA16 LYS 38 H -0.05 0.86 0.12 -0.55 8.42 8.80 2cpwA16 LYS 38 HA -0.18 -0.04 0.33 -0.75 4.32 3.67 2cpwA16 LYS 38 HB2 0.19 0.09 0.10 -0.04 1.87 2.21 2cpwA16 LYS 38 HB3 0.19 -0.00 -0.02 -0.04 1.79 1.91 2cpwA16 LYS 38 HG2 0.03 -0.01 0.03 -0.04 1.46 1.47 2cpwA16 LYS 38 HG3 0.14 -0.01 -0.04 -0.04 1.46 1.51 2cpwA16 LYS 38 HD2 0.10 0.02 -0.01 -0.04 1.69 1.76 2cpwA16 LYS 38 HD3 -0.00 -0.01 0.03 -0.04 1.68 1.66 2cpwA16 LYS 38 HE2 -0.00 -0.01 -0.02 -0.04 2.99 2.92 2cpwA16 LYS 38 HE3 0.00 -0.04 -0.03 -0.04 2.99 2.89 2cpwA16 ALA 39 H -0.41 0.68 -0.26 -0.55 8.40 7.86 2cpwA16 ALA 39 HA -2.56 0.02 0.33 -0.75 4.34 1.38 2cpwA16 ALA 39 HB3 -0.05 0.02 0.03 -0.04 1.41 1.37 2cpwA16 LEU 40 H -0.28 0.95 0.03 -0.55 8.37 8.52 2cpwA16 LEU 40 HA -0.20 -0.17 0.12 -0.75 4.35 3.34 2cpwA16 LEU 40 HB2 -0.16 0.10 0.22 -0.04 1.64 1.76 2cpwA16 LEU 40 HB3 -0.13 0.03 -0.04 -0.04 1.64 1.45 2cpwA16 LEU 40 HG -0.14 0.00 0.02 -0.04 1.64 1.48 2cpwA16 LEU 40 HD13 -0.08 -0.05 -0.30 -0.04 0.93 0.46 2cpwA16 LEU 40 HD23 -0.09 -0.06 -0.17 -0.04 0.89 0.53 2cpwA16 ALA 41 H -0.23 0.63 -0.08 -0.55 8.40 8.17 2cpwA16 ALA 41 HA -0.14 0.06 0.35 -0.75 4.34 3.85 2cpwA16 ALA 41 HB3 -0.16 -0.01 0.05 -0.04 1.41 1.25 2cpwA16 SER 42 H -0.48 0.60 -0.12 -0.55 8.46 7.91 2cpwA16 SER 42 HA -0.21 -0.08 0.38 -0.75 4.49 3.83 2cpwA16 SER 42 HB2 -0.68 0.00 0.14 -0.04 3.95 3.38 2cpwA16 SER 42 HB3 -1.20 0.15 0.24 -0.04 3.93 3.08 2cpwA16 THR 43 H -0.38 0.76 -0.12 -0.55 8.28 7.99 2cpwA16 THR 43 HA -0.10 0.08 0.69 -0.75 4.39 4.31 2cpwA16 THR 43 HB -0.06 -0.14 0.10 -0.04 4.32 4.18 2cpwA16 THR 43 HG23 -0.15 0.05 -0.13 -0.04 1.22 0.95 2cpwA16 GLY 44 H -0.14 0.77 -0.65 -0.55 8.43 7.86 2cpwA16 GLY 44 HA2 -0.09 0.02 0.39 -0.51 4.01 3.82 2cpwA16 GLY 44 HA3 -0.07 -0.14 0.43 -0.51 4.01 3.72 2cpwA16 GLY 45 H -0.08 0.19 0.33 -0.55 8.43 8.33 2cpwA16 GLY 45 HA2 -0.10 -0.05 0.16 -0.51 4.01 3.52 2cpwA16 GLY 45 HA3 -0.08 0.13 0.68 -0.51 4.01 4.24 2cpwA16 ARG 46 H -0.06 0.14 0.25 -0.55 8.46 8.24 2cpwA16 ARG 46 HA -0.04 0.26 1.02 -0.75 4.34 4.83 2cpwA16 ARG 46 HB2 -0.03 0.03 0.21 -0.04 1.90 2.06 2cpwA16 ARG 46 HB3 -0.02 -0.01 0.02 -0.04 1.80 1.74 2cpwA16 ARG 46 HG2 -0.03 0.04 -0.12 -0.04 1.67 1.52 2cpwA16 ARG 46 HG3 -0.03 0.03 0.02 -0.04 1.67 1.65 2cpwA16 ARG 46 HD2 -0.02 -0.04 0.05 -0.04 3.22 3.17 2cpwA16 ARG 46 HD3 -0.02 0.03 0.06 -0.04 3.22 3.24 2cpwA16 SER 47 H -0.04 0.16 0.24 -0.55 8.46 8.27 2cpwA16 SER 47 HA -0.02 0.28 1.07 -0.75 4.49 5.06 2cpwA16 SER 47 HB2 -0.01 0.12 0.03 -0.04 3.95 4.05 2cpwA16 SER 47 HB3 -0.02 -0.10 0.13 -0.04 3.93 3.90 2cpwA16 VAL 48 H -0.03 0.22 0.18 -0.55 8.24 8.06 2cpwA16 VAL 48 HA -0.08 0.17 0.55 -0.75 4.13 4.02 2cpwA16 VAL 48 HB -0.07 0.06 0.10 -0.04 2.12 2.17 2cpwA16 VAL 48 HG13 -0.04 0.02 0.09 -0.04 0.97 1.00 2cpwA16 VAL 48 HG23 -0.02 -0.02 0.04 -0.04 0.95 0.92 2cpwA16 GLN 49 H -0.02 0.03 -0.05 -0.55 8.47 7.89 2cpwA16 GLN 49 HA 0.00 0.15 0.41 -0.75 4.36 4.17 2cpwA16 GLN 49 HB2 0.01 -0.04 0.13 -0.04 2.15 2.21 2cpwA16 GLN 49 HB3 0.02 0.06 -0.01 -0.04 2.02 2.05 2cpwA16 GLN 49 HG2 0.03 0.01 0.03 -0.04 2.40 2.43 2cpwA16 GLN 49 HG3 0.03 0.05 0.01 -0.04 2.39 2.44 2cpwA16 GLN 49 HE21 0.08 0.03 -0.05 -0.04 6.97 6.99 2cpwA16 GLN 49 HE22 0.04 0.01 -0.05 -0.04 7.69 7.65 2cpwA16 THR 50 H -0.01 0.03 -0.17 -0.55 8.28 7.59 2cpwA16 THR 50 HA 0.04 0.09 0.35 -0.75 4.39 4.11 2cpwA16 THR 50 HB -0.02 0.01 0.11 -0.04 4.32 4.38 2cpwA16 THR 50 HG23 0.01 0.04 -0.06 -0.04 1.22 1.16 2cpwA16 ALA 51 H -0.05 0.20 -0.37 -0.55 8.40 7.63 2cpwA16 ALA 51 HA -0.03 0.10 0.27 -0.75 4.34 3.92 2cpwA16 ALA 51 HB3 -0.13 0.04 -0.01 -0.04 1.41 1.27 2cpwA16 CYS 52 H -0.12 0.52 -0.17 -0.55 8.50 8.18 2cpwA16 CYS 52 HA -0.52 -0.01 0.32 -0.75 4.58 3.62 2cpwA16 CYS 52 HB2 -0.05 0.15 0.26 -0.04 2.97 3.28 2cpwA16 CYS 52 HB3 0.04 -0.01 -0.02 -0.04 2.97 2.93 2cpwA16 ASP 53 H 0.04 0.45 -0.20 -0.55 8.40 8.14 2cpwA16 ASP 53 HA 0.31 -0.04 0.32 -0.75 4.63 4.47 2cpwA16 ASP 53 HB2 0.12 -0.02 0.14 -0.04 2.71 2.90 2cpwA16 ASP 53 HB3 0.13 0.14 0.07 -0.04 2.70 3.00 2cpwA16 TRP 54 H 0.19 0.39 -0.26 -0.55 7.97 7.74 2cpwA16 TRP 54 HA -0.03 -0.02 0.43 -0.75 4.62 4.25 2cpwA16 TRP 54 HB2 -0.05 -0.07 0.07 -0.04 3.23 3.14 2cpwA16 TRP 54 HB3 -0.09 0.08 0.20 -0.04 3.23 3.38 2cpwA16 TRP 54 HD1 -0.03 -0.03 -0.03 -0.04 7.22 7.09 2cpwA16 TRP 54 HE1 -0.02 -0.03 -0.04 -0.04 10.20 10.06 2cpwA16 TRP 54 HE3 -0.12 0.06 -0.25 -0.04 7.59 7.24 2cpwA16 TRP 54 HZ2 -0.02 -0.02 -0.12 -0.04 7.44 7.24 2cpwA16 TRP 54 HZ3 -0.05 0.01 -0.06 -0.04 7.13 6.99 2cpwA16 TRP 54 HH2 -0.02 -0.05 -0.11 -0.04 7.19 6.97 2cpwA16 LEU 55 H 0.14 0.69 0.05 -0.55 8.37 8.69 2cpwA16 LEU 55 HA -0.01 -0.05 0.28 -0.75 4.35 3.82 2cpwA16 LEU 55 HB2 -0.51 0.04 0.17 -0.04 1.64 1.30 2cpwA16 LEU 55 HB3 -0.30 -0.03 -0.06 -0.04 1.64 1.21 2cpwA16 LEU 55 HG 0.24 -0.01 -0.13 -0.04 1.64 1.71 2cpwA16 LEU 55 HD13 -0.60 -0.04 -0.16 -0.04 0.93 0.08 2cpwA16 LEU 55 HD23 0.24 -0.01 -0.10 -0.04 0.89 0.97 2cpwA16 PHE 56 H -0.33 0.50 -0.31 -0.55 8.34 7.64 2cpwA16 PHE 56 HA -0.00 0.05 0.53 -0.75 4.62 4.44 2cpwA16 PHE 56 HB2 0.06 -0.01 0.09 -0.04 3.15 3.25 2cpwA16 PHE 56 HB3 0.05 -0.07 -0.07 -0.04 3.06 2.93 2cpwA16 PHE 56 HD2 0.08 -0.01 -0.15 -0.04 7.28 7.16 2cpwA16 PHE 56 HE2 0.18 -0.04 -0.10 -0.04 7.38 7.38 2cpwA16 PHE 56 HZ 0.20 -0.04 -0.06 -0.04 7.32 7.38 2cpwA16 SER 57 H 0.10 0.85 0.14 -0.55 8.46 9.01 2cpwA16 SER 57 HA -0.07 -0.10 0.37 -0.75 4.49 3.94 2cpwA16 SER 57 HB2 -0.24 -0.16 -0.06 -0.04 3.95 3.45 2cpwA16 SER 57 HB3 -0.39 0.07 0.05 -0.04 3.93 3.62 2cpwA16 HIS 58 H 0.05 0.03 0.03 -0.55 8.41 7.97 2cpwA16 HIS 58 HA -0.00 0.17 0.45 -0.75 4.63 4.50 2cpwA16 HIS 58 HB2 -0.00 0.00 0.01 -0.04 3.26 3.23 2cpwA16 HIS 58 HB3 0.01 -0.00 0.04 -0.04 3.20 3.21 2cpwA16 HIS 58 HD2 0.00 0.03 -0.04 -0.04 6.97 6.92 2cpwA16 HIS 58 HE1 0.03 -0.01 0.03 -0.04 7.75 7.76 2cpwA16 SER 59 H -0.99 0.09 0.01 -0.55 8.46 7.03 2cpwA16 SER 59 HA -0.09 0.21 0.98 -0.75 4.49 4.84 2cpwA16 SER 59 HB2 0.05 -0.03 -0.08 -0.04 3.95 3.85 2cpwA16 SER 59 HB3 -0.13 -0.04 0.09 -0.04 3.93 3.81 2cpwA16 GLY 60 H -0.09 0.14 0.06 -0.55 8.43 8.00 2cpwA16 GLY 60 HA2 -0.10 0.12 0.36 -0.51 4.01 3.87 2cpwA16 GLY 60 HA3 -0.07 0.03 0.26 -0.51 4.01 3.72 2cpwA16 PRO 61 HA -0.02 0.17 0.40 -0.51 4.44 4.48 2cpwA16 PRO 61 HB2 0.01 -0.03 0.11 -0.04 2.28 2.32 2cpwA16 PRO 61 HB3 0.00 0.03 0.05 -0.04 2.02 2.06 2cpwA16 PRO 61 HG2 0.02 0.01 0.05 -0.04 2.03 2.06 2cpwA16 PRO 61 HG3 0.02 0.05 0.05 -0.04 2.03 2.11 2cpwA16 PRO 61 HD2 -0.02 0.08 0.08 -0.04 3.68 3.78 2cpwA16 PRO 61 HD3 -0.04 0.15 0.17 -0.04 3.65 3.89 2cpwA16 SER 62 H -0.02 0.65 -0.16 -0.55 8.46 8.38 2cpwA16 SER 62 HA -0.01 -0.06 0.29 -0.75 4.49 3.97 2cpwA16 SER 62 HB2 -0.01 -0.03 0.03 -0.04 3.95 3.90 2cpwA16 SER 62 HB3 -0.01 -0.01 0.06 -0.04 3.93 3.92 2cpwA16 SER 63 H -0.00 0.09 0.24 -0.55 8.46 8.24 2cpwA16 SER 63 HA 0.00 -0.06 0.42 -0.75 4.49 4.10 2cpwA16 SER 63 HB2 0.00 -0.08 -0.15 -0.04 3.95 3.68 2cpwA16 SER 63 HB3 0.00 0.21 0.19 -0.04 3.93 4.29 2cpwA16 GLY 64 H 0.00 0.22 0.04 -0.55 8.43 8.14 2cpwA16 GLY 64 HA2 0.01 0.19 0.40 -0.51 4.01 4.10 2cpwA16 GLY 64 HA3 0.01 0.09 0.10 -0.51 4.01 3.69