============================================================================= 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 13.738 -4.798 14.627 -99.200 -91.000 PHE 31 1.000 32.307 -8.442 26.900 -99.200 -91.000 TRP 54 1.040 38.633 -15.845 18.326 -99.200 -91.000 TRP6 54 1.020 39.136 -13.554 18.445 -99.200 -91.000 PHE 56 1.000 35.533 -14.787 28.210 -99.200 -91.000 HIS 58 0.900 42.679 -18.256 30.557 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2cpwA4 GLY 1 HA2 0.00 -0.06 0.18 -0.51 4.01 3.62 2cpwA4 GLY 1 HA3 0.00 -0.04 0.20 -0.51 4.01 3.66 2cpwA4 SER 2 H 0.00 0.28 0.16 -0.55 8.46 8.35 2cpwA4 SER 2 HA 0.00 0.07 0.38 -0.75 4.49 4.18 2cpwA4 SER 2 HB2 0.00 0.08 -0.47 -0.04 3.95 3.52 2cpwA4 SER 2 HB3 0.00 -0.08 -0.22 -0.04 3.93 3.59 2cpwA4 SER 3 H 0.00 0.26 0.01 -0.55 8.46 8.18 2cpwA4 SER 3 HA 0.00 0.15 0.94 -0.75 4.49 4.82 2cpwA4 SER 3 HB2 -0.00 0.01 0.13 -0.04 3.95 4.05 2cpwA4 SER 3 HB3 -0.00 0.01 0.03 -0.04 3.93 3.93 2cpwA4 GLY 4 H 0.00 0.14 0.00 -0.55 8.43 8.02 2cpwA4 GLY 4 HA2 0.00 -0.02 0.35 -0.51 4.01 3.83 2cpwA4 GLY 4 HA3 0.00 0.09 0.43 -0.51 4.01 4.02 2cpwA4 SER 5 H 0.00 0.14 -0.06 -0.55 8.46 8.00 2cpwA4 SER 5 HA 0.00 0.22 0.95 -0.75 4.49 4.91 2cpwA4 SER 5 HB2 0.00 -0.07 -0.02 -0.04 3.95 3.82 2cpwA4 SER 5 HB3 0.00 0.10 0.09 -0.04 3.93 4.08 2cpwA4 SER 6 H 0.00 0.13 -0.06 -0.55 8.46 7.98 2cpwA4 SER 6 HA 0.00 0.01 0.29 -0.75 4.49 4.04 2cpwA4 SER 6 HB2 0.00 0.01 -0.01 -0.04 3.95 3.92 2cpwA4 SER 6 HB3 0.00 0.01 0.08 -0.04 3.93 3.98 2cpwA4 GLY 7 H 0.00 0.16 0.15 -0.55 8.43 8.19 2cpwA4 GLY 7 HA2 0.00 0.17 0.90 -0.51 4.01 4.57 2cpwA4 GLY 7 HA3 0.00 0.07 0.33 -0.51 4.01 3.90 2cpwA4 ARG 8 H 0.00 0.04 0.08 -0.55 8.46 8.03 2cpwA4 ARG 8 HA -0.00 0.25 0.98 -0.75 4.34 4.81 2cpwA4 ARG 8 HB2 -0.00 -0.10 0.08 -0.04 1.90 1.85 2cpwA4 ARG 8 HB3 -0.00 0.03 -0.02 -0.04 1.80 1.77 2cpwA4 ARG 8 HG2 -0.00 0.15 -0.04 -0.04 1.67 1.74 2cpwA4 ARG 8 HG3 -0.00 -0.06 -0.25 -0.04 1.67 1.32 2cpwA4 ARG 8 HD2 -0.00 -0.01 -0.04 -0.04 3.22 3.13 2cpwA4 ARG 8 HD3 -0.00 -0.02 -0.03 -0.04 3.22 3.13 2cpwA4 ASN 9 H 0.00 -0.03 0.18 -0.55 8.53 8.13 2cpwA4 ASN 9 HA -0.00 0.26 0.91 -0.75 4.76 5.17 2cpwA4 ASN 9 HB2 -0.00 0.02 0.04 -0.04 2.88 2.90 2cpwA4 ASN 9 HB3 0.00 -0.08 0.17 -0.04 2.79 2.84 2cpwA4 ASN 9 HD21 -0.00 0.03 0.05 -0.04 7.03 7.08 2cpwA4 ASN 9 HD22 -0.00 -0.01 -0.01 -0.04 7.74 7.68 2cpwA4 ARG 10 H 0.00 -0.04 0.16 -0.55 8.46 8.03 2cpwA4 ARG 10 HA 0.00 0.10 0.53 -0.75 4.34 4.22 2cpwA4 ARG 10 HB2 0.00 0.09 -0.01 -0.04 1.90 1.94 2cpwA4 ARG 10 HB3 0.00 -0.02 0.10 -0.04 1.80 1.84 2cpwA4 ARG 10 HG2 0.00 -0.23 0.17 -0.04 1.67 1.57 2cpwA4 ARG 10 HG3 0.00 0.13 -0.13 -0.04 1.67 1.63 2cpwA4 ARG 10 HD2 0.00 0.04 -0.02 -0.04 3.22 3.20 2cpwA4 ARG 10 HD3 0.00 -0.06 0.04 -0.04 3.22 3.16 2cpwA4 GLN 11 H 0.00 0.08 0.18 -0.55 8.47 8.18 2cpwA4 GLN 11 HA 0.00 0.21 0.90 -0.75 4.36 4.72 2cpwA4 GLN 11 HB2 -0.00 0.08 -0.12 -0.04 2.15 2.06 2cpwA4 GLN 11 HB3 -0.00 -0.05 0.06 -0.04 2.02 1.99 2cpwA4 GLN 11 HG2 -0.00 -0.03 -0.05 -0.04 2.40 2.27 2cpwA4 GLN 11 HG3 -0.00 0.02 0.05 -0.04 2.39 2.42 2cpwA4 GLN 11 HE21 -0.00 0.10 -0.26 -0.04 6.97 6.77 2cpwA4 GLN 11 HE22 -0.00 0.03 -0.21 -0.04 7.69 7.47 2cpwA4 GLN 12 H -0.00 0.07 0.20 -0.55 8.47 8.19 2cpwA4 GLN 12 HA 0.00 0.25 0.98 -0.75 4.36 4.84 2cpwA4 GLN 12 HB2 -0.00 -0.04 0.05 -0.04 2.15 2.12 2cpwA4 GLN 12 HB3 -0.00 0.11 0.02 -0.04 2.02 2.11 2cpwA4 GLN 12 HG2 -0.00 0.02 0.06 -0.04 2.40 2.44 2cpwA4 GLN 12 HG3 0.00 -0.14 0.18 -0.04 2.39 2.39 2cpwA4 GLN 12 HE21 0.00 -0.05 0.13 -0.04 6.97 7.01 2cpwA4 GLN 12 HE22 0.00 0.02 0.03 -0.04 7.69 7.69 2cpwA4 ARG 13 H 0.00 0.11 0.15 -0.55 8.46 8.17 2cpwA4 ARG 13 HA 0.01 0.14 0.46 -0.75 4.34 4.20 2cpwA4 ARG 13 HB2 0.01 -0.03 0.12 -0.04 1.90 1.96 2cpwA4 ARG 13 HB3 0.02 0.03 -0.09 -0.04 1.80 1.72 2cpwA4 ARG 13 HG2 0.01 0.04 0.02 -0.04 1.67 1.70 2cpwA4 ARG 13 HG3 0.01 0.00 0.01 -0.04 1.67 1.65 2cpwA4 ARG 13 HD2 0.02 -0.02 -0.03 -0.04 3.22 3.15 2cpwA4 ARG 13 HD3 0.01 0.02 -0.01 -0.04 3.22 3.20 2cpwA4 PRO 14 HA 0.00 0.13 0.47 -0.51 4.44 4.53 2cpwA4 PRO 14 HB2 0.04 0.01 0.22 -0.04 2.28 2.51 2cpwA4 PRO 14 HB3 0.02 0.03 0.11 -0.04 2.02 2.14 2cpwA4 PRO 14 HG2 0.03 0.02 0.11 -0.04 2.03 2.15 2cpwA4 PRO 14 HG3 0.02 0.04 0.10 -0.04 2.03 2.14 2cpwA4 PRO 14 HD2 0.02 0.08 0.12 -0.04 3.68 3.86 2cpwA4 PRO 14 HD3 0.01 0.15 0.22 -0.04 3.65 3.99 2cpwA4 GLY 15 H -0.00 0.66 0.05 -0.55 8.43 8.59 2cpwA4 GLY 15 HA2 0.06 0.13 0.88 -0.51 4.01 4.57 2cpwA4 GLY 15 HA3 0.03 -0.01 0.19 -0.51 4.01 3.70 2cpwA4 THR 16 H -0.52 0.26 0.09 -0.55 8.28 7.56 2cpwA4 THR 16 HA -0.11 0.10 0.70 -0.75 4.39 4.32 2cpwA4 THR 16 HB -0.14 0.00 -0.33 -0.04 4.32 3.81 2cpwA4 THR 16 HG23 -0.30 0.03 -0.17 -0.04 1.22 0.73 2cpwA4 ILE 17 H -0.07 0.13 0.08 -0.55 8.25 7.84 2cpwA4 ILE 17 HA -0.01 -0.03 0.39 -0.75 4.18 3.78 2cpwA4 ILE 17 HB -0.02 0.00 0.12 -0.04 1.89 1.95 2cpwA4 ILE 17 HG12 0.00 0.02 -0.01 -0.04 1.49 1.46 2cpwA4 ILE 17 HG13 0.01 -0.01 -0.03 -0.04 1.21 1.14 2cpwA4 ILE 17 HG23 -0.02 0.02 0.01 -0.04 0.93 0.89 2cpwA4 ILE 17 HD13 0.01 -0.00 0.02 -0.04 0.88 0.87 2cpwA4 LYS 18 H 0.05 0.05 0.17 -0.55 8.42 8.14 2cpwA4 LYS 18 HA 0.07 -0.09 0.39 -0.75 4.32 3.94 2cpwA4 LYS 18 HB2 0.01 0.07 -0.34 -0.04 1.87 1.57 2cpwA4 LYS 18 HB3 0.02 0.02 0.08 -0.04 1.79 1.87 2cpwA4 LYS 18 HG2 0.02 0.01 -0.01 -0.04 1.46 1.45 2cpwA4 LYS 18 HG3 0.04 -0.04 0.06 -0.04 1.46 1.48 2cpwA4 LYS 18 HD2 0.02 -0.01 -0.01 -0.04 1.69 1.65 2cpwA4 LYS 18 HD3 0.01 -0.01 -0.14 -0.04 1.68 1.50 2cpwA4 LYS 18 HE2 0.01 0.01 -0.04 -0.04 2.99 2.94 2cpwA4 LYS 18 HE3 0.01 0.02 -0.03 -0.04 2.99 2.95 2cpwA4 HIS 19 H 0.30 0.01 0.08 -0.55 8.41 8.26 2cpwA4 HIS 19 HA -0.00 0.13 0.32 -0.75 4.63 4.33 2cpwA4 HIS 19 HB2 -0.00 -0.15 0.17 -0.04 3.26 3.25 2cpwA4 HIS 19 HB3 -0.00 0.07 0.06 -0.04 3.20 3.29 2cpwA4 HIS 19 HD2 -0.00 -0.15 0.13 -0.04 6.97 6.90 2cpwA4 HIS 19 HE1 -0.00 0.14 0.16 -0.04 7.75 8.00 2cpwA4 GLY 20 H 0.11 -0.05 -0.06 -0.55 8.43 7.88 2cpwA4 GLY 20 HA2 0.04 -0.05 0.26 -0.51 4.01 3.74 2cpwA4 GLY 20 HA3 0.04 0.27 0.67 -0.51 4.01 4.48 2cpwA4 SER 21 H 0.02 0.21 0.10 -0.55 8.46 8.24 2cpwA4 SER 21 HA 0.01 0.27 0.64 -0.75 4.49 4.65 2cpwA4 SER 21 HB2 0.00 -0.02 -0.08 -0.04 3.95 3.82 2cpwA4 SER 21 HB3 -0.01 -0.19 0.01 -0.04 3.93 3.70 2cpwA4 ALA 22 H -0.01 0.32 0.10 -0.55 8.40 8.27 2cpwA4 ALA 22 HA -0.01 0.06 0.33 -0.75 4.34 3.96 2cpwA4 ALA 22 HB3 -0.03 0.05 -0.05 -0.04 1.41 1.34 2cpwA4 LEU 23 H -0.02 0.10 -0.35 -0.55 8.37 7.55 2cpwA4 LEU 23 HA -0.03 0.11 0.43 -0.75 4.35 4.10 2cpwA4 LEU 23 HB2 -0.03 0.08 -0.02 -0.04 1.64 1.63 2cpwA4 LEU 23 HB3 -0.02 -0.03 0.03 -0.04 1.64 1.59 2cpwA4 LEU 23 HG -0.00 0.01 -0.30 -0.04 1.64 1.31 2cpwA4 LEU 23 HD13 -0.00 -0.01 -0.05 -0.04 0.93 0.83 2cpwA4 LEU 23 HD23 -0.02 0.01 -0.06 -0.04 0.89 0.79 2cpwA4 ASP 24 H -0.00 -0.01 -0.14 -0.55 8.40 7.70 2cpwA4 ASP 24 HA 0.02 0.07 0.32 -0.75 4.63 4.28 2cpwA4 ASP 24 HB2 0.01 -0.05 0.12 -0.04 2.71 2.75 2cpwA4 ASP 24 HB3 0.02 -0.10 0.09 -0.04 2.70 2.67 2cpwA4 VAL 25 H 0.01 0.72 -0.32 -0.55 8.24 8.09 2cpwA4 VAL 25 HA 0.02 0.06 0.40 -0.75 4.13 3.86 2cpwA4 VAL 25 HB -0.01 0.19 0.16 -0.04 2.12 2.42 2cpwA4 VAL 25 HG13 0.01 -0.01 -0.10 -0.04 0.97 0.83 2cpwA4 VAL 25 HG23 0.01 0.00 -0.16 -0.04 0.95 0.76 2cpwA4 LEU 26 H -0.01 0.47 0.02 -0.55 8.37 8.30 2cpwA4 LEU 26 HA -0.01 0.02 0.37 -0.75 4.35 3.98 2cpwA4 LEU 26 HB2 -0.05 0.09 0.19 -0.04 1.64 1.84 2cpwA4 LEU 26 HB3 -0.12 -0.02 0.01 -0.04 1.64 1.46 2cpwA4 LEU 26 HG -0.12 -0.05 0.09 -0.04 1.64 1.52 2cpwA4 LEU 26 HD13 -0.12 -0.01 0.01 -0.04 0.93 0.77 2cpwA4 LEU 26 HD23 -0.46 0.01 0.02 -0.04 0.89 0.41 2cpwA4 LEU 27 H 0.05 0.46 -0.44 -0.55 8.37 7.89 2cpwA4 LEU 27 HA 0.12 0.31 0.51 -0.75 4.35 4.53 2cpwA4 LEU 27 HB2 0.04 0.14 0.16 -0.04 1.64 1.93 2cpwA4 LEU 27 HB3 0.04 -0.05 0.04 -0.04 1.64 1.64 2cpwA4 LEU 27 HG 0.03 0.18 -0.08 -0.04 1.64 1.73 2cpwA4 LEU 27 HD13 0.02 -0.06 -0.11 -0.04 0.93 0.74 2cpwA4 LEU 27 HD23 0.05 -0.02 -0.14 -0.04 0.89 0.74 2cpwA4 SER 28 H 0.06 0.46 -0.11 -0.55 8.46 8.32 2cpwA4 SER 28 HA 0.05 0.01 0.43 -0.75 4.49 4.22 2cpwA4 SER 28 HB2 0.04 0.02 0.22 -0.04 3.95 4.19 2cpwA4 SER 28 HB3 0.05 0.02 0.07 -0.04 3.93 4.04 2cpwA4 MET 29 H 0.14 0.34 -0.25 -0.55 8.47 8.15 2cpwA4 MET 29 HA 0.12 0.01 0.39 -0.75 4.52 4.28 2cpwA4 MET 29 HB2 0.36 0.17 0.17 -0.04 2.15 2.81 2cpwA4 MET 29 HB3 0.52 -0.03 -0.03 -0.04 2.03 2.45 2cpwA4 MET 29 HG2 0.13 0.00 0.02 -0.04 2.63 2.75 2cpwA4 MET 29 HG3 0.10 -0.02 -0.05 -0.04 2.56 2.56 2cpwA4 MET 29 HE3 -0.03 -0.03 -0.06 -0.04 2.10 1.95 2cpwA4 GLY 30 H 0.14 0.20 -0.45 -0.55 8.43 7.77 2cpwA4 GLY 30 HA2 -0.01 0.04 0.23 -0.51 4.01 3.76 2cpwA4 GLY 30 HA3 -0.09 0.13 0.86 -0.51 4.01 4.40 2cpwA4 PHE 31 H 0.25 0.26 0.22 -0.55 8.34 8.52 2cpwA4 PHE 31 HA 0.01 0.22 0.92 -0.75 4.62 5.02 2cpwA4 PHE 31 HB2 0.00 0.10 -0.12 -0.04 3.15 3.10 2cpwA4 PHE 31 HB3 0.00 -0.05 -0.07 -0.04 3.06 2.90 2cpwA4 PHE 31 HD2 0.01 0.05 -0.06 -0.04 7.28 7.23 2cpwA4 PHE 31 HE2 0.02 0.01 -0.08 -0.04 7.38 7.29 2cpwA4 PHE 31 HZ 0.11 -0.01 -0.06 -0.04 7.32 7.32 2cpwA4 PRO 32 HA 0.05 0.16 0.53 -0.51 4.44 4.66 2cpwA4 PRO 32 HB2 0.05 -0.14 0.00 -0.04 2.28 2.14 2cpwA4 PRO 32 HB3 0.03 0.12 0.09 -0.04 2.02 2.22 2cpwA4 PRO 32 HG2 0.08 -0.06 0.07 -0.04 2.03 2.07 2cpwA4 PRO 32 HG3 0.04 0.14 0.08 -0.04 2.03 2.24 2cpwA4 PRO 32 HD2 0.22 0.06 0.19 -0.04 3.68 4.11 2cpwA4 PRO 32 HD3 0.03 0.31 0.24 -0.04 3.65 4.19 2cpwA4 ARG 33 H 0.03 0.19 0.14 -0.55 8.46 8.27 2cpwA4 ARG 33 HA 0.02 0.10 0.31 -0.75 4.34 4.03 2cpwA4 ARG 33 HB2 0.01 0.08 0.14 -0.04 1.90 2.09 2cpwA4 ARG 33 HB3 0.01 -0.08 0.18 -0.04 1.80 1.87 2cpwA4 ARG 33 HG2 0.00 0.02 -0.18 -0.04 1.67 1.46 2cpwA4 ARG 33 HG3 -0.00 -0.03 -0.04 -0.04 1.67 1.55 2cpwA4 ARG 33 HD2 0.00 0.02 0.01 -0.04 3.22 3.21 2cpwA4 ARG 33 HD3 -0.00 0.04 -0.03 -0.04 3.22 3.18 2cpwA4 ALA 34 H 0.02 0.14 -0.02 -0.55 8.40 7.99 2cpwA4 ALA 34 HA 0.01 0.05 0.31 -0.75 4.34 3.96 2cpwA4 ALA 34 HB3 0.03 0.04 0.04 -0.04 1.41 1.48 2cpwA4 ARG 35 H 0.06 0.00 -0.50 -0.55 8.46 7.47 2cpwA4 ARG 35 HA 0.09 0.05 0.28 -0.75 4.34 4.01 2cpwA4 ARG 35 HB2 0.13 0.04 0.10 -0.04 1.90 2.13 2cpwA4 ARG 35 HB3 0.18 0.02 -0.03 -0.04 1.80 1.93 2cpwA4 ARG 35 HG2 0.10 -0.06 0.03 -0.04 1.67 1.70 2cpwA4 ARG 35 HG3 0.14 0.03 0.05 -0.04 1.67 1.86 2cpwA4 ARG 35 HD2 0.14 -0.02 -0.04 -0.04 3.22 3.26 2cpwA4 ARG 35 HD3 0.12 0.03 -0.00 -0.04 3.22 3.32 2cpwA4 ALA 36 H 0.05 0.57 -0.05 -0.55 8.40 8.42 2cpwA4 ALA 36 HA -0.08 -0.01 0.36 -0.75 4.34 3.86 2cpwA4 ALA 36 HB3 -0.04 0.01 0.02 -0.04 1.41 1.36 2cpwA4 GLN 37 H -0.02 1.04 -0.06 -0.55 8.47 8.88 2cpwA4 GLN 37 HA -0.07 -0.07 0.28 -0.75 4.36 3.75 2cpwA4 GLN 37 HB2 -0.02 -0.00 -0.03 -0.04 2.15 2.06 2cpwA4 GLN 37 HB3 -0.04 0.01 -0.07 -0.04 2.02 1.87 2cpwA4 GLN 37 HG2 -0.03 -0.06 -0.04 -0.04 2.40 2.22 2cpwA4 GLN 37 HG3 -0.02 -0.10 -0.18 -0.04 2.39 2.05 2cpwA4 GLN 37 HE21 -0.02 -0.05 -0.05 -0.04 6.97 6.81 2cpwA4 GLN 37 HE22 -0.03 0.03 -0.03 -0.04 7.69 7.62 2cpwA4 LYS 38 H -0.02 1.10 0.01 -0.55 8.42 8.95 2cpwA4 LYS 38 HA -0.12 -0.05 0.34 -0.75 4.32 3.73 2cpwA4 LYS 38 HB2 0.05 -0.04 0.08 -0.04 1.87 1.91 2cpwA4 LYS 38 HB3 0.12 0.11 0.13 -0.04 1.79 2.10 2cpwA4 LYS 38 HG2 0.44 0.04 -0.07 -0.04 1.46 1.83 2cpwA4 LYS 38 HG3 -0.01 -0.04 -0.05 -0.04 1.46 1.32 2cpwA4 LYS 38 HD2 0.05 -0.05 0.00 -0.04 1.69 1.65 2cpwA4 LYS 38 HD3 0.12 -0.01 -0.02 -0.04 1.68 1.72 2cpwA4 LYS 38 HE2 0.25 0.03 -0.02 -0.04 2.99 3.20 2cpwA4 LYS 38 HE3 0.08 -0.03 -0.01 -0.04 2.99 2.99 2cpwA4 ALA 39 H -0.08 0.52 -0.11 -0.55 8.40 8.19 2cpwA4 ALA 39 HA -1.21 0.01 0.32 -0.75 4.34 2.71 2cpwA4 ALA 39 HB3 0.03 0.02 0.06 -0.04 1.41 1.49 2cpwA4 LEU 40 H -0.18 0.97 0.01 -0.55 8.37 8.63 2cpwA4 LEU 40 HA -0.17 -0.15 0.11 -0.75 4.35 3.38 2cpwA4 LEU 40 HB2 -0.12 0.10 0.08 -0.04 1.64 1.66 2cpwA4 LEU 40 HB3 -0.11 0.05 -0.10 -0.04 1.64 1.44 2cpwA4 LEU 40 HG -0.11 -0.01 -0.06 -0.04 1.64 1.42 2cpwA4 LEU 40 HD13 -0.06 -0.05 -0.34 -0.04 0.93 0.43 2cpwA4 LEU 40 HD23 -0.07 -0.04 -0.17 -0.04 0.89 0.57 2cpwA4 ALA 41 H -0.20 0.82 -0.09 -0.55 8.40 8.37 2cpwA4 ALA 41 HA -0.15 0.02 0.35 -0.75 4.34 3.81 2cpwA4 ALA 41 HB3 -0.17 0.02 0.09 -0.04 1.41 1.31 2cpwA4 SER 42 H -0.58 0.61 -0.03 -0.55 8.46 7.92 2cpwA4 SER 42 HA -0.32 -0.06 0.39 -0.75 4.49 3.74 2cpwA4 SER 42 HB2 -1.87 0.20 0.22 -0.04 3.95 2.47 2cpwA4 SER 42 HB3 -1.32 -0.12 -0.00 -0.04 3.93 2.45 2cpwA4 THR 43 H -0.46 0.72 -0.16 -0.55 8.28 7.84 2cpwA4 THR 43 HA -0.13 0.06 0.68 -0.75 4.39 4.25 2cpwA4 THR 43 HB -0.07 -0.15 0.08 -0.04 4.32 4.13 2cpwA4 THR 43 HG23 -0.19 0.05 -0.15 -0.04 1.22 0.89 2cpwA4 GLY 44 H -0.16 0.70 -0.64 -0.55 8.43 7.78 2cpwA4 GLY 44 HA2 -0.09 0.03 0.39 -0.51 4.01 3.83 2cpwA4 GLY 44 HA3 -0.07 -0.14 0.38 -0.51 4.01 3.67 2cpwA4 GLY 45 H -0.07 0.23 0.42 -0.55 8.43 8.46 2cpwA4 GLY 45 HA2 -0.08 -0.05 0.17 -0.51 4.01 3.54 2cpwA4 GLY 45 HA3 -0.07 0.11 0.67 -0.51 4.01 4.21 2cpwA4 ARG 46 H -0.05 0.17 0.25 -0.55 8.46 8.28 2cpwA4 ARG 46 HA -0.03 0.26 1.03 -0.75 4.34 4.85 2cpwA4 ARG 46 HB2 -0.03 0.04 0.16 -0.04 1.90 2.04 2cpwA4 ARG 46 HB3 -0.02 -0.04 0.08 -0.04 1.80 1.78 2cpwA4 ARG 46 HG2 -0.02 0.04 0.10 -0.04 1.67 1.76 2cpwA4 ARG 46 HG3 -0.02 0.03 0.01 -0.04 1.67 1.65 2cpwA4 ARG 46 HD2 -0.01 0.02 0.01 -0.04 3.22 3.19 2cpwA4 ARG 46 HD3 -0.01 -0.05 -0.04 -0.04 3.22 3.08 2cpwA4 SER 47 H -0.03 0.15 0.24 -0.55 8.46 8.27 2cpwA4 SER 47 HA -0.02 0.30 1.05 -0.75 4.49 5.06 2cpwA4 SER 47 HB2 -0.01 -0.06 0.11 -0.04 3.95 3.95 2cpwA4 SER 47 HB3 -0.01 -0.11 0.15 -0.04 3.93 3.92 2cpwA4 VAL 48 H -0.02 0.21 0.18 -0.55 8.24 8.07 2cpwA4 VAL 48 HA -0.06 0.18 0.61 -0.75 4.13 4.10 2cpwA4 VAL 48 HB -0.06 0.06 0.06 -0.04 2.12 2.14 2cpwA4 VAL 48 HG13 -0.04 0.04 0.03 -0.04 0.97 0.96 2cpwA4 VAL 48 HG23 -0.01 0.00 0.06 -0.04 0.95 0.96 2cpwA4 GLN 49 H -0.01 0.04 0.01 -0.55 8.47 7.97 2cpwA4 GLN 49 HA 0.02 0.15 0.40 -0.75 4.36 4.18 2cpwA4 GLN 49 HB2 0.01 -0.05 0.15 -0.04 2.15 2.22 2cpwA4 GLN 49 HB3 0.03 0.08 -0.03 -0.04 2.02 2.06 2cpwA4 GLN 49 HG2 0.03 0.01 0.03 -0.04 2.40 2.43 2cpwA4 GLN 49 HG3 0.02 0.04 0.03 -0.04 2.39 2.45 2cpwA4 GLN 49 HE21 0.05 0.01 -0.00 -0.04 6.97 6.99 2cpwA4 GLN 49 HE22 0.06 0.04 -0.01 -0.04 7.69 7.73 2cpwA4 THR 50 H 0.01 0.04 -0.16 -0.55 8.28 7.63 2cpwA4 THR 50 HA 0.05 0.09 0.32 -0.75 4.39 4.10 2cpwA4 THR 50 HB -0.00 -0.04 0.08 -0.04 4.32 4.31 2cpwA4 THR 50 HG23 0.02 0.03 -0.13 -0.04 1.22 1.11 2cpwA4 ALA 51 H -0.03 0.16 -0.44 -0.55 8.40 7.54 2cpwA4 ALA 51 HA 0.00 0.07 0.26 -0.75 4.34 3.92 2cpwA4 ALA 51 HB3 -0.10 0.05 0.00 -0.04 1.41 1.32 2cpwA4 CYS 52 H -0.07 0.51 -0.15 -0.55 8.50 8.24 2cpwA4 CYS 52 HA -0.41 -0.02 0.34 -0.75 4.58 3.74 2cpwA4 CYS 52 HB2 0.01 0.15 0.26 -0.04 2.97 3.34 2cpwA4 CYS 52 HB3 0.19 -0.02 -0.01 -0.04 2.97 3.09 2cpwA4 ASP 53 H 0.09 0.42 -0.18 -0.55 8.40 8.18 2cpwA4 ASP 53 HA 0.30 -0.07 0.31 -0.75 4.63 4.42 2cpwA4 ASP 53 HB2 0.11 -0.07 0.15 -0.04 2.71 2.86 2cpwA4 ASP 53 HB3 0.14 0.12 0.01 -0.04 2.70 2.93 2cpwA4 TRP 54 H 0.22 0.38 -0.20 -0.55 7.97 7.82 2cpwA4 TRP 54 HA -0.00 -0.03 0.39 -0.75 4.62 4.23 2cpwA4 TRP 54 HB2 -0.03 -0.11 0.07 -0.04 3.23 3.11 2cpwA4 TRP 54 HB3 -0.07 0.07 0.17 -0.04 3.23 3.36 2cpwA4 TRP 54 HD1 -0.01 -0.16 -0.01 -0.04 7.22 7.00 2cpwA4 TRP 54 HE1 -0.01 -0.03 -0.00 -0.04 10.20 10.11 2cpwA4 TRP 54 HE3 -0.08 0.05 -0.29 -0.04 7.59 7.23 2cpwA4 TRP 54 HZ2 -0.01 -0.03 -0.04 -0.04 7.44 7.32 2cpwA4 TRP 54 HZ3 -0.04 -0.04 -0.13 -0.04 7.13 6.88 2cpwA4 TRP 54 HH2 -0.02 -0.04 -0.10 -0.04 7.19 6.98 2cpwA4 LEU 55 H 0.14 0.75 0.04 -0.55 8.37 8.75 2cpwA4 LEU 55 HA 0.11 -0.06 0.30 -0.75 4.35 3.95 2cpwA4 LEU 55 HB2 -0.45 0.07 0.24 -0.04 1.64 1.45 2cpwA4 LEU 55 HB3 -0.38 -0.03 -0.00 -0.04 1.64 1.18 2cpwA4 LEU 55 HG 0.12 -0.03 -0.03 -0.04 1.64 1.65 2cpwA4 LEU 55 HD13 -0.37 -0.05 -0.17 -0.04 0.93 0.31 2cpwA4 LEU 55 HD23 0.06 -0.01 -0.08 -0.04 0.89 0.81 2cpwA4 PHE 56 H -0.53 0.48 -0.02 -0.55 8.34 7.72 2cpwA4 PHE 56 HA 0.00 -0.04 0.33 -0.75 4.62 4.16 2cpwA4 PHE 56 HB2 0.04 0.03 0.08 -0.04 3.15 3.26 2cpwA4 PHE 56 HB3 0.09 -0.07 -0.05 -0.04 3.06 2.99 2cpwA4 PHE 56 HD2 0.07 0.00 -0.12 -0.04 7.28 7.18 2cpwA4 PHE 56 HE2 0.10 -0.05 -0.07 -0.04 7.38 7.33 2cpwA4 PHE 56 HZ 0.11 -0.03 -0.03 -0.04 7.32 7.33 2cpwA4 SER 57 H 0.09 0.62 -0.12 -0.55 8.46 8.49 2cpwA4 SER 57 HA -0.03 -0.06 0.33 -0.75 4.49 3.97 2cpwA4 SER 57 HB2 -0.45 0.01 0.09 -0.04 3.95 3.55 2cpwA4 SER 57 HB3 -0.36 0.16 -0.21 -0.04 3.93 3.48 2cpwA4 HIS 58 H 0.13 0.01 -0.00 -0.55 8.41 8.01 2cpwA4 HIS 58 HA -0.01 0.24 0.74 -0.75 4.63 4.85 2cpwA4 HIS 58 HB2 0.01 -0.04 0.05 -0.04 3.26 3.24 2cpwA4 HIS 58 HB3 -0.01 -0.05 0.06 -0.04 3.20 3.16 2cpwA4 HIS 58 HD2 -0.02 -0.02 -0.04 -0.04 6.97 6.84 2cpwA4 HIS 58 HE1 -0.02 -0.03 -0.02 -0.04 7.75 7.64 2cpwA4 SER 59 H 0.10 0.13 0.15 -0.55 8.46 8.30 2cpwA4 SER 59 HA 0.02 0.27 0.86 -0.75 4.49 4.88 2cpwA4 SER 59 HB2 0.03 -0.02 0.03 -0.04 3.95 3.94 2cpwA4 SER 59 HB3 0.06 0.05 -0.11 -0.04 3.93 3.89 2cpwA4 GLY 60 H 0.01 0.19 0.07 -0.55 8.43 8.15 2cpwA4 GLY 60 HA2 0.01 0.01 0.28 -0.51 4.01 3.81 2cpwA4 GLY 60 HA3 0.02 0.16 0.60 -0.51 4.01 4.27 2cpwA4 PRO 61 HA 0.01 0.12 0.56 -0.51 4.44 4.62 2cpwA4 PRO 61 HB2 0.02 0.05 0.04 -0.04 2.28 2.34 2cpwA4 PRO 61 HB3 0.01 0.01 0.09 -0.04 2.02 2.09 2cpwA4 PRO 61 HG2 0.02 0.10 0.13 -0.04 2.03 2.24 2cpwA4 PRO 61 HG3 0.01 0.03 0.09 -0.04 2.03 2.12 2cpwA4 PRO 61 HD2 0.02 0.18 0.13 -0.04 3.68 3.97 2cpwA4 PRO 61 HD3 0.01 0.08 0.16 -0.04 3.65 3.86 2cpwA4 SER 62 H 0.03 0.30 0.06 -0.55 8.46 8.30 2cpwA4 SER 62 HA 0.05 0.13 0.40 -0.75 4.49 4.32 2cpwA4 SER 62 HB2 0.07 -0.02 0.06 -0.04 3.95 4.02 2cpwA4 SER 62 HB3 0.04 0.12 -0.25 -0.04 3.93 3.80 2cpwA4 SER 63 H 0.15 0.16 0.04 -0.55 8.46 8.26 2cpwA4 SER 63 HA 0.18 0.01 0.33 -0.75 4.49 4.26 2cpwA4 SER 63 HB2 0.07 -0.04 -0.25 -0.04 3.95 3.68 2cpwA4 SER 63 HB3 0.06 0.05 0.24 -0.04 3.93 4.23 2cpwA4 GLY 64 H 0.16 0.17 -0.14 -0.55 8.43 8.07 2cpwA4 GLY 64 HA2 0.07 0.25 0.65 -0.51 4.01 4.47 2cpwA4 GLY 64 HA3 0.06 0.10 0.01 -0.51 4.01 3.67