============================================================================= 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 3.373 -25.258 14.115 -99.200 -91.000 PHE 31 1.000 -8.744 -36.256 -1.180 -99.200 -91.000 TRP 54 1.040 -5.209 -47.499 1.133 -99.200 -91.000 TRP6 54 1.020 -7.215 -46.629 1.991 -99.200 -91.000 PHE 56 1.000 -6.378 -40.445 -6.104 -99.200 -91.000 HIS 58 0.900 -11.088 -51.656 -1.757 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2cpwA13 GLY 1 HA2 0.00 -0.07 0.06 -0.51 4.01 3.49 2cpwA13 GLY 1 HA3 0.00 -0.04 0.17 -0.51 4.01 3.63 2cpwA13 SER 2 H 0.00 0.24 -0.12 -0.55 8.46 8.03 2cpwA13 SER 2 HA 0.00 -0.02 0.49 -0.75 4.49 4.21 2cpwA13 SER 2 HB2 0.00 0.11 -0.30 -0.04 3.95 3.72 2cpwA13 SER 2 HB3 0.00 -0.01 0.09 -0.04 3.93 3.97 2cpwA13 SER 3 H 0.00 0.08 0.02 -0.55 8.46 8.02 2cpwA13 SER 3 HA 0.00 -0.03 0.42 -0.75 4.49 4.13 2cpwA13 SER 3 HB2 0.00 0.22 -0.16 -0.04 3.95 3.97 2cpwA13 SER 3 HB3 0.00 -0.01 0.04 -0.04 3.93 3.92 2cpwA13 GLY 4 H 0.00 0.15 0.17 -0.55 8.43 8.21 2cpwA13 GLY 4 HA2 0.00 0.01 0.29 -0.51 4.01 3.80 2cpwA13 GLY 4 HA3 0.00 0.25 0.81 -0.51 4.01 4.56 2cpwA13 SER 5 H 0.00 0.24 0.14 -0.55 8.46 8.29 2cpwA13 SER 5 HA 0.00 0.18 1.00 -0.75 4.49 4.92 2cpwA13 SER 5 HB2 0.00 0.10 -0.03 -0.04 3.95 3.98 2cpwA13 SER 5 HB3 0.00 -0.02 -0.07 -0.04 3.93 3.81 2cpwA13 SER 6 H 0.00 0.19 0.12 -0.55 8.46 8.22 2cpwA13 SER 6 HA 0.00 0.23 0.96 -0.75 4.49 4.93 2cpwA13 SER 6 HB2 0.00 -0.00 0.00 -0.04 3.95 3.91 2cpwA13 SER 6 HB3 0.00 0.04 -0.08 -0.04 3.93 3.85 2cpwA13 GLY 7 H 0.00 0.15 0.13 -0.55 8.43 8.16 2cpwA13 GLY 7 HA2 0.00 0.01 0.29 -0.51 4.01 3.80 2cpwA13 GLY 7 HA3 0.00 0.15 0.79 -0.51 4.01 4.45 2cpwA13 ARG 8 H 0.00 0.13 0.12 -0.55 8.46 8.16 2cpwA13 ARG 8 HA 0.00 0.05 0.48 -0.75 4.34 4.13 2cpwA13 ARG 8 HB2 0.00 -0.06 -0.06 -0.04 1.90 1.75 2cpwA13 ARG 8 HB3 0.00 0.02 0.07 -0.04 1.80 1.85 2cpwA13 ARG 8 HG2 0.00 0.03 0.03 -0.04 1.67 1.69 2cpwA13 ARG 8 HG3 0.00 0.01 0.13 -0.04 1.67 1.77 2cpwA13 ARG 8 HD2 0.00 0.06 -0.63 -0.04 3.22 2.61 2cpwA13 ARG 8 HD3 0.00 -0.09 -0.17 -0.04 3.22 2.93 2cpwA13 ASN 9 H 0.00 0.08 0.12 -0.55 8.53 8.19 2cpwA13 ASN 9 HA 0.00 0.17 0.46 -0.75 4.76 4.63 2cpwA13 ASN 9 HB2 0.00 0.02 0.12 -0.04 2.88 2.99 2cpwA13 ASN 9 HB3 0.00 -0.02 0.08 -0.04 2.79 2.81 2cpwA13 ASN 9 HD21 0.00 -0.01 -0.00 -0.04 7.03 6.97 2cpwA13 ASN 9 HD22 0.00 -0.01 -0.01 -0.04 7.74 7.68 2cpwA13 ARG 10 H 0.00 0.09 -0.06 -0.55 8.46 7.94 2cpwA13 ARG 10 HA 0.00 0.11 0.41 -0.75 4.34 4.11 2cpwA13 ARG 10 HB2 0.00 -0.05 -0.17 -0.04 1.90 1.65 2cpwA13 ARG 10 HB3 0.01 -0.04 0.02 -0.04 1.80 1.75 2cpwA13 ARG 10 HG2 0.00 0.01 0.16 -0.04 1.67 1.80 2cpwA13 ARG 10 HG3 0.00 0.13 -0.00 -0.04 1.67 1.76 2cpwA13 ARG 10 HD2 0.00 -0.00 -0.01 -0.04 3.22 3.17 2cpwA13 ARG 10 HD3 0.01 -0.06 -0.02 -0.04 3.22 3.11 2cpwA13 GLN 11 H 0.01 0.24 -0.08 -0.55 8.47 8.10 2cpwA13 GLN 11 HA 0.01 0.18 0.83 -0.75 4.36 4.63 2cpwA13 GLN 11 HB2 0.01 -0.04 -0.16 -0.04 2.15 1.91 2cpwA13 GLN 11 HB3 0.01 0.01 0.13 -0.04 2.02 2.12 2cpwA13 GLN 11 HG2 0.01 0.04 -0.08 -0.04 2.40 2.32 2cpwA13 GLN 11 HG3 0.01 -0.00 -0.02 -0.04 2.39 2.34 2cpwA13 GLN 11 HE21 0.01 0.00 -0.07 -0.04 6.97 6.87 2cpwA13 GLN 11 HE22 0.01 0.00 -0.05 -0.04 7.69 7.62 2cpwA13 GLN 12 H 0.01 0.14 0.01 -0.55 8.47 8.08 2cpwA13 GLN 12 HA 0.01 0.22 0.86 -0.75 4.36 4.69 2cpwA13 GLN 12 HB2 0.01 -0.03 -0.18 -0.04 2.15 1.90 2cpwA13 GLN 12 HB3 0.01 -0.04 0.06 -0.04 2.02 2.00 2cpwA13 GLN 12 HG2 0.01 -0.01 -0.07 -0.04 2.40 2.28 2cpwA13 GLN 12 HG3 0.01 0.03 0.08 -0.04 2.39 2.47 2cpwA13 GLN 12 HE21 0.01 0.03 0.04 -0.04 6.97 7.01 2cpwA13 GLN 12 HE22 0.01 -0.01 0.00 -0.04 7.69 7.65 2cpwA13 ARG 13 H 0.01 0.07 0.14 -0.55 8.46 8.13 2cpwA13 ARG 13 HA 0.01 0.29 1.00 -0.75 4.34 4.88 2cpwA13 ARG 13 HB2 0.01 0.11 0.05 -0.04 1.90 2.03 2cpwA13 ARG 13 HB3 0.01 -0.01 -0.02 -0.04 1.80 1.73 2cpwA13 ARG 13 HG2 0.01 -0.13 0.03 -0.04 1.67 1.54 2cpwA13 ARG 13 HG3 0.01 0.08 -0.22 -0.04 1.67 1.50 2cpwA13 ARG 13 HD2 0.00 0.04 -0.03 -0.04 3.22 3.19 2cpwA13 ARG 13 HD3 0.01 -0.04 -0.02 -0.04 3.22 3.12 2cpwA13 PRO 14 HA 0.02 0.02 0.59 -0.51 4.44 4.55 2cpwA13 PRO 14 HB2 0.01 0.13 0.04 -0.04 2.28 2.42 2cpwA13 PRO 14 HB3 0.01 -0.00 0.08 -0.04 2.02 2.07 2cpwA13 PRO 14 HG2 0.00 0.05 0.13 -0.04 2.03 2.16 2cpwA13 PRO 14 HG3 0.00 0.01 0.09 -0.04 2.03 2.10 2cpwA13 PRO 14 HD2 0.00 0.08 0.20 -0.04 3.68 3.93 2cpwA13 PRO 14 HD3 0.01 0.16 0.24 -0.04 3.65 4.02 2cpwA13 GLY 15 H 0.02 0.08 0.24 -0.55 8.43 8.23 2cpwA13 GLY 15 HA2 0.02 0.04 0.49 -0.51 4.01 4.05 2cpwA13 GLY 15 HA3 0.03 -0.02 0.34 -0.51 4.01 3.86 2cpwA13 THR 16 H 0.01 0.06 0.17 -0.55 8.28 7.97 2cpwA13 THR 16 HA -0.01 0.05 0.34 -0.75 4.39 4.01 2cpwA13 THR 16 HB -0.07 -0.10 0.14 -0.04 4.32 4.24 2cpwA13 THR 16 HG23 0.05 0.02 -0.00 -0.04 1.22 1.24 2cpwA13 ILE 17 H -0.08 0.10 0.03 -0.55 8.25 7.75 2cpwA13 ILE 17 HA -0.04 0.22 0.72 -0.75 4.18 4.33 2cpwA13 ILE 17 HB -0.03 0.01 0.13 -0.04 1.89 1.96 2cpwA13 ILE 17 HG12 -0.04 -0.05 -0.03 -0.04 1.49 1.34 2cpwA13 ILE 17 HG13 -0.05 -0.01 0.17 -0.04 1.21 1.27 2cpwA13 ILE 17 HG23 -0.02 0.09 -0.12 -0.04 0.93 0.83 2cpwA13 ILE 17 HD13 -0.03 0.01 0.04 -0.04 0.88 0.86 2cpwA13 LYS 18 H -0.08 0.21 0.01 -0.55 8.42 8.01 2cpwA13 LYS 18 HA -0.07 0.07 0.39 -0.75 4.32 3.95 2cpwA13 LYS 18 HB2 -0.18 -0.01 0.04 -0.04 1.87 1.69 2cpwA13 LYS 18 HB3 -0.13 0.26 0.25 -0.04 1.79 2.14 2cpwA13 LYS 18 HG2 -0.38 -0.22 -0.15 -0.04 1.46 0.66 2cpwA13 LYS 18 HG3 -0.74 0.04 -0.10 -0.04 1.46 0.63 2cpwA13 LYS 18 HD2 -0.13 0.20 -0.12 -0.04 1.69 1.61 2cpwA13 LYS 18 HD3 -0.16 -0.14 -0.10 -0.04 1.68 1.23 2cpwA13 LYS 18 HE2 -0.11 0.00 -0.02 -0.04 2.99 2.82 2cpwA13 LYS 18 HE3 -0.24 -0.01 -0.04 -0.04 2.99 2.66 2cpwA13 HIS 19 H -0.17 0.12 0.10 -0.55 8.41 7.91 2cpwA13 HIS 19 HA -0.00 0.10 0.63 -0.75 4.63 4.61 2cpwA13 HIS 19 HB2 -0.00 0.06 0.10 -0.04 3.26 3.39 2cpwA13 HIS 19 HB3 -0.00 0.05 0.02 -0.04 3.20 3.23 2cpwA13 HIS 19 HD2 -0.00 0.01 -0.03 -0.04 6.97 6.90 2cpwA13 HIS 19 HE1 -0.00 0.03 -0.04 -0.04 7.75 7.69 2cpwA13 GLY 20 H 0.09 0.17 0.11 -0.55 8.43 8.26 2cpwA13 GLY 20 HA2 0.04 0.01 0.35 -0.51 4.01 3.90 2cpwA13 GLY 20 HA3 0.04 0.22 0.76 -0.51 4.01 4.52 2cpwA13 SER 21 H 0.02 0.15 -0.65 -0.55 8.46 7.43 2cpwA13 SER 21 HA -0.01 0.10 0.22 -0.75 4.49 4.04 2cpwA13 SER 21 HB2 0.01 0.09 -0.30 -0.04 3.95 3.71 2cpwA13 SER 21 HB3 -0.01 -0.27 0.13 -0.04 3.93 3.73 2cpwA13 ALA 22 H -0.02 0.14 0.11 -0.55 8.40 8.09 2cpwA13 ALA 22 HA -0.02 0.20 0.62 -0.75 4.34 4.38 2cpwA13 ALA 22 HB3 -0.04 0.03 -0.10 -0.04 1.41 1.26 2cpwA13 LEU 23 H -0.03 0.05 0.04 -0.55 8.37 7.88 2cpwA13 LEU 23 HA -0.04 0.13 0.46 -0.75 4.35 4.15 2cpwA13 LEU 23 HB2 -0.04 0.10 0.02 -0.04 1.64 1.67 2cpwA13 LEU 23 HB3 -0.02 -0.03 0.13 -0.04 1.64 1.68 2cpwA13 LEU 23 HG -0.00 0.02 -0.27 -0.04 1.64 1.35 2cpwA13 LEU 23 HD13 -0.01 -0.01 -0.08 -0.04 0.93 0.79 2cpwA13 LEU 23 HD23 -0.02 0.02 -0.04 -0.04 0.89 0.81 2cpwA13 ASP 24 H -0.00 0.09 -0.06 -0.55 8.40 7.88 2cpwA13 ASP 24 HA 0.01 0.01 0.26 -0.75 4.63 4.17 2cpwA13 ASP 24 HB2 0.01 0.08 0.05 -0.04 2.71 2.82 2cpwA13 ASP 24 HB3 0.02 0.11 -0.08 -0.04 2.70 2.70 2cpwA13 VAL 25 H 0.00 0.12 -0.88 -0.55 8.24 6.93 2cpwA13 VAL 25 HA 0.02 0.05 0.34 -0.75 4.13 3.79 2cpwA13 VAL 25 HB -0.01 0.20 0.10 -0.04 2.12 2.36 2cpwA13 VAL 25 HG13 0.01 -0.03 -0.08 -0.04 0.97 0.82 2cpwA13 VAL 25 HG23 0.01 0.02 0.02 -0.04 0.95 0.96 2cpwA13 LEU 26 H -0.02 0.38 0.01 -0.55 8.37 8.20 2cpwA13 LEU 26 HA 0.00 0.01 0.39 -0.75 4.35 4.00 2cpwA13 LEU 26 HB2 -0.04 0.09 0.21 -0.04 1.64 1.85 2cpwA13 LEU 26 HB3 -0.07 -0.05 -0.03 -0.04 1.64 1.45 2cpwA13 LEU 26 HG -0.14 -0.02 0.10 -0.04 1.64 1.53 2cpwA13 LEU 26 HD13 -0.13 -0.03 0.03 -0.04 0.93 0.76 2cpwA13 LEU 26 HD23 -0.56 0.00 -0.02 -0.04 0.89 0.27 2cpwA13 LEU 27 H 0.04 0.50 -0.25 -0.55 8.37 8.12 2cpwA13 LEU 27 HA 0.10 0.31 0.43 -0.75 4.35 4.44 2cpwA13 LEU 27 HB2 0.03 0.14 0.08 -0.04 1.64 1.85 2cpwA13 LEU 27 HB3 0.04 -0.03 0.04 -0.04 1.64 1.65 2cpwA13 LEU 27 HG 0.03 0.03 -0.17 -0.04 1.64 1.49 2cpwA13 LEU 27 HD13 0.02 -0.03 -0.08 -0.04 0.93 0.80 2cpwA13 LEU 27 HD23 0.05 -0.01 -0.07 -0.04 0.89 0.81 2cpwA13 SER 28 H 0.06 0.48 -0.35 -0.55 8.46 8.10 2cpwA13 SER 28 HA 0.04 0.00 0.48 -0.75 4.49 4.27 2cpwA13 SER 28 HB2 0.03 0.03 0.14 -0.04 3.95 4.11 2cpwA13 SER 28 HB3 0.05 0.09 0.13 -0.04 3.93 4.15 2cpwA13 MET 29 H 0.13 0.39 -0.08 -0.55 8.47 8.37 2cpwA13 MET 29 HA 0.12 0.01 0.42 -0.75 4.52 4.32 2cpwA13 MET 29 HB2 0.32 0.10 0.23 -0.04 2.15 2.76 2cpwA13 MET 29 HB3 0.53 -0.05 -0.03 -0.04 2.03 2.45 2cpwA13 MET 29 HG2 0.13 0.01 0.03 -0.04 2.63 2.75 2cpwA13 MET 29 HG3 0.10 -0.02 -0.05 -0.04 2.56 2.54 2cpwA13 MET 29 HE3 0.01 -0.02 -0.06 -0.04 2.10 1.99 2cpwA13 GLY 30 H 0.14 0.21 -0.42 -0.55 8.43 7.82 2cpwA13 GLY 30 HA2 -0.00 0.04 0.20 -0.51 4.01 3.74 2cpwA13 GLY 30 HA3 -0.08 0.14 0.84 -0.51 4.01 4.40 2cpwA13 PHE 31 H 0.26 0.31 0.10 -0.55 8.34 8.46 2cpwA13 PHE 31 HA 0.02 0.24 0.86 -0.75 4.62 4.98 2cpwA13 PHE 31 HB2 0.01 -0.01 -0.19 -0.04 3.15 2.92 2cpwA13 PHE 31 HB3 0.01 -0.04 -0.13 -0.04 3.06 2.85 2cpwA13 PHE 31 HD2 0.02 0.03 -0.10 -0.04 7.28 7.18 2cpwA13 PHE 31 HE2 0.04 0.02 -0.10 -0.04 7.38 7.30 2cpwA13 PHE 31 HZ 0.15 0.00 -0.07 -0.04 7.32 7.36 2cpwA13 PRO 32 HA 0.05 0.14 0.53 -0.51 4.44 4.66 2cpwA13 PRO 32 HB2 0.05 -0.13 -0.01 -0.04 2.28 2.15 2cpwA13 PRO 32 HB3 0.03 0.13 0.08 -0.04 2.02 2.22 2cpwA13 PRO 32 HG2 0.09 -0.07 0.09 -0.04 2.03 2.10 2cpwA13 PRO 32 HG3 0.04 0.15 0.07 -0.04 2.03 2.25 2cpwA13 PRO 32 HD2 0.23 0.06 0.18 -0.04 3.68 4.10 2cpwA13 PRO 32 HD3 0.03 0.32 0.23 -0.04 3.65 4.18 2cpwA13 ARG 33 H 0.04 0.22 0.14 -0.55 8.46 8.30 2cpwA13 ARG 33 HA 0.02 0.07 0.27 -0.75 4.34 3.95 2cpwA13 ARG 33 HB2 0.02 0.08 0.13 -0.04 1.90 2.09 2cpwA13 ARG 33 HB3 0.01 -0.07 0.15 -0.04 1.80 1.85 2cpwA13 ARG 33 HG2 -0.00 0.02 -0.19 -0.04 1.67 1.46 2cpwA13 ARG 33 HG3 -0.00 -0.04 -0.06 -0.04 1.67 1.52 2cpwA13 ARG 33 HD2 -0.00 -0.01 -0.02 -0.04 3.22 3.14 2cpwA13 ARG 33 HD3 0.00 0.03 0.01 -0.04 3.22 3.22 2cpwA13 ALA 34 H 0.02 0.13 -0.12 -0.55 8.40 7.88 2cpwA13 ALA 34 HA 0.00 0.05 0.32 -0.75 4.34 3.96 2cpwA13 ALA 34 HB3 0.03 0.04 0.03 -0.04 1.41 1.47 2cpwA13 ARG 35 H 0.07 0.05 -0.33 -0.55 8.46 7.70 2cpwA13 ARG 35 HA 0.15 0.01 0.31 -0.75 4.34 4.05 2cpwA13 ARG 35 HB2 0.15 0.06 0.15 -0.04 1.90 2.21 2cpwA13 ARG 35 HB3 0.20 0.00 -0.04 -0.04 1.80 1.92 2cpwA13 ARG 35 HG2 0.22 0.05 0.01 -0.04 1.67 1.92 2cpwA13 ARG 35 HG3 0.20 0.04 0.01 -0.04 1.67 1.88 2cpwA13 ARG 35 HD2 0.11 -0.03 -0.01 -0.04 3.22 3.25 2cpwA13 ARG 35 HD3 0.10 -0.13 0.03 -0.04 3.22 3.17 2cpwA13 ALA 36 H 0.05 0.48 -0.13 -0.55 8.40 8.25 2cpwA13 ALA 36 HA -0.10 -0.01 0.34 -0.75 4.34 3.82 2cpwA13 ALA 36 HB3 -0.04 -0.01 -0.01 -0.04 1.41 1.31 2cpwA13 GLN 37 H -0.04 1.00 -0.11 -0.55 8.47 8.77 2cpwA13 GLN 37 HA -0.10 -0.06 0.33 -0.75 4.36 3.77 2cpwA13 GLN 37 HB2 -0.04 0.01 0.09 -0.04 2.15 2.17 2cpwA13 GLN 37 HB3 -0.07 -0.01 -0.04 -0.04 2.02 1.86 2cpwA13 GLN 37 HG2 -0.05 -0.06 -0.03 -0.04 2.40 2.22 2cpwA13 GLN 37 HG3 -0.03 -0.10 -0.17 -0.04 2.39 2.05 2cpwA13 GLN 37 HE21 -0.06 -0.02 -0.01 -0.04 6.97 6.84 2cpwA13 GLN 37 HE22 -0.05 0.02 -0.02 -0.04 7.69 7.61 2cpwA13 LYS 38 H -0.10 1.02 0.09 -0.55 8.42 8.88 2cpwA13 LYS 38 HA -0.29 -0.04 0.36 -0.75 4.32 3.59 2cpwA13 LYS 38 HB2 0.01 0.10 0.14 -0.04 1.87 2.08 2cpwA13 LYS 38 HB3 -0.18 0.01 0.00 -0.04 1.79 1.58 2cpwA13 LYS 38 HG2 -0.04 -0.05 0.02 -0.04 1.46 1.35 2cpwA13 LYS 38 HG3 0.02 -0.01 -0.04 -0.04 1.46 1.40 2cpwA13 LYS 38 HD2 0.14 -0.08 -0.08 -0.04 1.69 1.63 2cpwA13 LYS 38 HD3 0.32 0.05 -0.01 -0.04 1.68 2.00 2cpwA13 LYS 38 HE2 0.06 0.01 -0.01 -0.04 2.99 3.01 2cpwA13 LYS 38 HE3 0.04 -0.05 -0.03 -0.04 2.99 2.91 2cpwA13 ALA 39 H -0.39 0.65 -0.11 -0.55 8.40 8.01 2cpwA13 ALA 39 HA -1.57 0.04 0.34 -0.75 4.34 2.40 2cpwA13 ALA 39 HB3 -0.02 0.00 0.11 -0.04 1.41 1.46 2cpwA13 LEU 40 H -0.25 0.92 0.04 -0.55 8.37 8.53 2cpwA13 LEU 40 HA -0.17 -0.14 0.13 -0.75 4.35 3.42 2cpwA13 LEU 40 HB2 -0.15 0.12 0.15 -0.04 1.64 1.71 2cpwA13 LEU 40 HB3 -0.12 0.03 -0.07 -0.04 1.64 1.44 2cpwA13 LEU 40 HG -0.13 -0.03 -0.00 -0.04 1.64 1.44 2cpwA13 LEU 40 HD13 -0.08 -0.04 -0.28 -0.04 0.93 0.48 2cpwA13 LEU 40 HD23 -0.08 -0.04 -0.16 -0.04 0.89 0.58 2cpwA13 ALA 41 H -0.26 0.77 -0.12 -0.55 8.40 8.25 2cpwA13 ALA 41 HA -0.15 0.05 0.39 -0.75 4.34 3.87 2cpwA13 ALA 41 HB3 -0.20 0.02 0.10 -0.04 1.41 1.29 2cpwA13 SER 42 H -0.59 0.75 0.02 -0.55 8.46 8.10 2cpwA13 SER 42 HA -0.21 -0.08 0.38 -0.75 4.49 3.82 2cpwA13 SER 42 HB2 -1.18 0.09 0.17 -0.04 3.95 2.99 2cpwA13 SER 42 HB3 -0.35 -0.10 0.07 -0.04 3.93 3.50 2cpwA13 THR 43 H -0.30 0.75 -0.29 -0.55 8.28 7.89 2cpwA13 THR 43 HA -0.06 0.09 0.78 -0.75 4.39 4.45 2cpwA13 THR 43 HB -0.04 -0.16 0.09 -0.04 4.32 4.17 2cpwA13 THR 43 HG23 -0.05 0.03 -0.21 -0.04 1.22 0.94 2cpwA13 GLY 44 H -0.12 0.80 -0.43 -0.55 8.43 8.13 2cpwA13 GLY 44 HA2 -0.08 -0.00 0.41 -0.51 4.01 3.83 2cpwA13 GLY 44 HA3 -0.06 -0.13 0.42 -0.51 4.01 3.73 2cpwA13 GLY 45 H -0.06 0.18 0.34 -0.55 8.43 8.34 2cpwA13 GLY 45 HA2 -0.08 -0.04 0.19 -0.51 4.01 3.58 2cpwA13 GLY 45 HA3 -0.07 0.08 0.60 -0.51 4.01 4.11 2cpwA13 ARG 46 H -0.05 0.18 0.24 -0.55 8.46 8.27 2cpwA13 ARG 46 HA -0.03 0.25 1.02 -0.75 4.34 4.83 2cpwA13 ARG 46 HB2 -0.03 0.04 0.22 -0.04 1.90 2.09 2cpwA13 ARG 46 HB3 -0.02 -0.02 0.03 -0.04 1.80 1.75 2cpwA13 ARG 46 HG2 -0.02 0.04 0.07 -0.04 1.67 1.71 2cpwA13 ARG 46 HG3 -0.03 0.02 -0.04 -0.04 1.67 1.59 2cpwA13 ARG 46 HD2 -0.01 0.00 0.03 -0.04 3.22 3.19 2cpwA13 ARG 46 HD3 -0.01 -0.02 0.01 -0.04 3.22 3.16 2cpwA13 SER 47 H -0.03 0.13 0.24 -0.55 8.46 8.25 2cpwA13 SER 47 HA -0.03 0.32 1.01 -0.75 4.49 5.04 2cpwA13 SER 47 HB2 -0.01 0.14 -0.01 -0.04 3.95 4.02 2cpwA13 SER 47 HB3 -0.02 -0.10 0.09 -0.04 3.93 3.86 2cpwA13 VAL 48 H -0.03 0.22 0.19 -0.55 8.24 8.07 2cpwA13 VAL 48 HA -0.08 0.19 0.66 -0.75 4.13 4.15 2cpwA13 VAL 48 HB -0.08 0.04 0.08 -0.04 2.12 2.11 2cpwA13 VAL 48 HG13 -0.05 0.02 0.05 -0.04 0.97 0.95 2cpwA13 VAL 48 HG23 -0.02 0.00 0.06 -0.04 0.95 0.94 2cpwA13 GLN 49 H -0.02 0.05 0.02 -0.55 8.47 7.97 2cpwA13 GLN 49 HA -0.01 0.15 0.42 -0.75 4.36 4.17 2cpwA13 GLN 49 HB2 0.01 0.02 0.13 -0.04 2.15 2.27 2cpwA13 GLN 49 HB3 0.01 -0.01 0.08 -0.04 2.02 2.05 2cpwA13 GLN 49 HG2 0.05 0.01 0.05 -0.04 2.40 2.47 2cpwA13 GLN 49 HG3 0.03 0.05 0.01 -0.04 2.39 2.45 2cpwA13 GLN 49 HE21 0.03 0.02 -0.02 -0.04 6.97 6.96 2cpwA13 GLN 49 HE22 0.04 0.03 -0.05 -0.04 7.69 7.67 2cpwA13 THR 50 H -0.01 0.06 -0.17 -0.55 8.28 7.61 2cpwA13 THR 50 HA 0.03 0.09 0.34 -0.75 4.39 4.09 2cpwA13 THR 50 HB 0.00 -0.01 0.10 -0.04 4.32 4.37 2cpwA13 THR 50 HG23 -0.04 -0.02 -0.02 -0.04 1.22 1.10 2cpwA13 ALA 51 H -0.06 0.06 -0.71 -0.55 8.40 7.14 2cpwA13 ALA 51 HA -0.04 0.11 0.29 -0.75 4.34 3.95 2cpwA13 ALA 51 HB3 -0.14 0.02 0.02 -0.04 1.41 1.27 2cpwA13 CYS 52 H -0.15 0.46 -0.04 -0.55 8.50 8.22 2cpwA13 CYS 52 HA -0.61 -0.00 0.33 -0.75 4.58 3.55 2cpwA13 CYS 52 HB2 -0.08 0.09 0.25 -0.04 2.97 3.18 2cpwA13 CYS 52 HB3 -0.02 -0.01 -0.03 -0.04 2.97 2.87 2cpwA13 ASP 53 H -0.02 0.42 -0.27 -0.55 8.40 7.99 2cpwA13 ASP 53 HA 0.26 -0.02 0.31 -0.75 4.63 4.43 2cpwA13 ASP 53 HB2 0.09 -0.06 0.08 -0.04 2.71 2.78 2cpwA13 ASP 53 HB3 0.10 0.17 0.11 -0.04 2.70 3.04 2cpwA13 TRP 54 H 0.18 0.41 -0.10 -0.55 7.97 7.91 2cpwA13 TRP 54 HA -0.00 0.04 0.41 -0.75 4.62 4.31 2cpwA13 TRP 54 HB2 -0.04 -0.06 0.12 -0.04 3.23 3.21 2cpwA13 TRP 54 HB3 -0.09 -0.02 0.18 -0.04 3.23 3.26 2cpwA13 TRP 54 HD1 0.00 -0.06 0.01 -0.04 7.22 7.14 2cpwA13 TRP 54 HE1 0.02 -0.07 -0.00 -0.04 10.20 10.11 2cpwA13 TRP 54 HE3 -0.09 0.03 -0.29 -0.04 7.59 7.20 2cpwA13 TRP 54 HZ2 -0.00 -0.07 -0.06 -0.04 7.44 7.27 2cpwA13 TRP 54 HZ3 -0.05 -0.09 -0.01 -0.04 7.13 6.94 2cpwA13 TRP 54 HH2 -0.04 -0.13 -0.02 -0.04 7.19 6.95 2cpwA13 LEU 55 H 0.09 0.82 -0.11 -0.55 8.37 8.62 2cpwA13 LEU 55 HA 0.13 -0.07 0.27 -0.75 4.35 3.92 2cpwA13 LEU 55 HB2 -0.50 0.07 0.20 -0.04 1.64 1.37 2cpwA13 LEU 55 HB3 -0.21 -0.06 -0.06 -0.04 1.64 1.27 2cpwA13 LEU 55 HG 0.13 0.02 -0.10 -0.04 1.64 1.65 2cpwA13 LEU 55 HD13 -0.54 -0.06 -0.22 -0.04 0.93 0.07 2cpwA13 LEU 55 HD23 0.21 -0.04 -0.10 -0.04 0.89 0.92 2cpwA13 PHE 56 H -0.60 0.61 -0.06 -0.55 8.34 7.74 2cpwA13 PHE 56 HA 0.01 -0.07 0.33 -0.75 4.62 4.14 2cpwA13 PHE 56 HB2 0.01 0.08 0.14 -0.04 3.15 3.34 2cpwA13 PHE 56 HB3 0.01 -0.11 0.02 -0.04 3.06 2.94 2cpwA13 PHE 56 HD2 0.06 -0.04 -0.08 -0.04 7.28 7.19 2cpwA13 PHE 56 HE2 0.13 -0.06 -0.10 -0.04 7.38 7.31 2cpwA13 PHE 56 HZ 0.11 -0.05 -0.04 -0.04 7.32 7.31 2cpwA13 SER 57 H 0.06 0.76 -0.03 -0.55 8.46 8.70 2cpwA13 SER 57 HA -0.01 -0.12 0.50 -0.75 4.49 4.12 2cpwA13 SER 57 HB2 0.00 0.20 0.15 -0.04 3.95 4.26 2cpwA13 SER 57 HB3 -0.10 -0.05 0.17 -0.04 3.93 3.91 2cpwA13 HIS 58 H -0.03 0.17 0.30 -0.55 8.41 8.30 2cpwA13 HIS 58 HA -0.19 -0.09 0.47 -0.75 4.63 4.06 2cpwA13 HIS 58 HB2 -0.20 -0.11 -0.20 -0.04 3.26 2.71 2cpwA13 HIS 58 HB3 -0.44 0.16 0.15 -0.04 3.20 3.03 2cpwA13 HIS 58 HD2 -0.09 0.05 0.10 -0.04 6.97 6.98 2cpwA13 HIS 58 HE1 -0.03 -0.06 -0.08 -0.04 7.75 7.55 2cpwA13 SER 59 H -0.45 0.17 0.21 -0.55 8.46 7.84 2cpwA13 SER 59 HA -0.58 0.02 0.41 -0.75 4.49 3.59 2cpwA13 SER 59 HB2 -0.41 0.34 0.17 -0.04 3.95 4.01 2cpwA13 SER 59 HB3 -0.16 0.06 -0.16 -0.04 3.93 3.64 2cpwA13 GLY 60 H 0.01 0.13 0.14 -0.55 8.43 8.16 2cpwA13 GLY 60 HA2 0.01 0.01 0.31 -0.51 4.01 3.83 2cpwA13 GLY 60 HA3 -0.05 0.25 0.83 -0.51 4.01 4.53 2cpwA13 PRO 61 HA 0.02 0.09 0.48 -0.51 4.44 4.52 2cpwA13 PRO 61 HB2 0.01 0.07 0.20 -0.04 2.28 2.53 2cpwA13 PRO 61 HB3 0.02 -0.01 0.10 -0.04 2.02 2.08 2cpwA13 PRO 61 HG2 0.00 0.08 0.05 -0.04 2.03 2.12 2cpwA13 PRO 61 HG3 0.01 0.01 0.07 -0.04 2.03 2.07 2cpwA13 PRO 61 HD2 -0.01 0.17 0.07 -0.04 3.68 3.87 2cpwA13 PRO 61 HD3 0.01 0.06 0.16 -0.04 3.65 3.84 2cpwA13 SER 62 H -0.04 0.61 -0.17 -0.55 8.46 8.32 2cpwA13 SER 62 HA -0.03 0.01 0.23 -0.75 4.49 3.95 2cpwA13 SER 62 HB2 0.03 -0.03 -0.13 -0.04 3.95 3.78 2cpwA13 SER 62 HB3 0.02 0.15 0.16 -0.04 3.93 4.22 2cpwA13 SER 63 H -0.09 0.16 -0.17 -0.55 8.46 7.82 2cpwA13 SER 63 HA 0.01 0.23 0.94 -0.75 4.49 4.92 2cpwA13 SER 63 HB2 -0.02 0.00 -0.10 -0.04 3.95 3.79 2cpwA13 SER 63 HB3 -0.05 0.05 0.11 -0.04 3.93 3.99 2cpwA13 GLY 64 H 0.04 0.19 -0.11 -0.55 8.43 8.01 2cpwA13 GLY 64 HA2 0.09 0.10 0.19 -0.51 4.01 3.88 2cpwA13 GLY 64 HA3 0.04 0.05 0.15 -0.51 4.01 3.74