============================================================================= 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 8.270 -41.098 -0.695 -99.200 -91.000 PHE 31 1.000 15.239 -27.741 -10.334 -99.200 -91.000 TRP 54 1.040 19.734 -34.956 -18.783 -99.200 -91.000 TRP6 54 1.020 18.144 -33.275 -19.179 -99.200 -91.000 PHE 56 1.000 21.453 -29.202 -10.545 -99.200 -91.000 HIS 58 0.900 28.596 -31.536 -14.324 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2cpwA11 GLY 1 HA2 -0.00 -0.09 0.25 -0.51 4.01 3.66 2cpwA11 GLY 1 HA3 -0.00 -0.05 0.16 -0.51 4.01 3.61 2cpwA11 SER 2 H -0.00 0.25 0.18 -0.55 8.46 8.35 2cpwA11 SER 2 HA -0.00 0.04 0.36 -0.75 4.49 4.14 2cpwA11 SER 2 HB2 -0.00 -0.04 0.11 -0.04 3.95 3.98 2cpwA11 SER 2 HB3 -0.00 0.27 0.11 -0.04 3.93 4.27 2cpwA11 SER 3 H -0.00 0.20 0.00 -0.55 8.46 8.12 2cpwA11 SER 3 HA -0.00 0.14 0.77 -0.75 4.49 4.64 2cpwA11 SER 3 HB2 -0.00 -0.02 0.10 -0.04 3.95 4.00 2cpwA11 SER 3 HB3 -0.00 -0.01 0.12 -0.04 3.93 4.00 2cpwA11 GLY 4 H -0.00 0.23 0.03 -0.55 8.43 8.14 2cpwA11 GLY 4 HA2 -0.00 -0.02 0.27 -0.51 4.01 3.75 2cpwA11 GLY 4 HA3 -0.00 0.19 0.81 -0.51 4.01 4.50 2cpwA11 SER 5 H -0.00 0.08 0.08 -0.55 8.46 8.07 2cpwA11 SER 5 HA -0.00 -0.03 0.38 -0.75 4.49 4.09 2cpwA11 SER 5 HB2 -0.00 0.04 -0.42 -0.04 3.95 3.53 2cpwA11 SER 5 HB3 -0.00 0.16 0.08 -0.04 3.93 4.13 2cpwA11 SER 6 H 0.00 0.08 0.05 -0.55 8.46 8.05 2cpwA11 SER 6 HA 0.00 0.04 0.38 -0.75 4.49 4.16 2cpwA11 SER 6 HB2 0.00 -0.03 0.09 -0.04 3.95 3.98 2cpwA11 SER 6 HB3 0.00 0.02 0.16 -0.04 3.93 4.07 2cpwA11 GLY 7 H 0.00 0.19 0.26 -0.55 8.43 8.34 2cpwA11 GLY 7 HA2 0.00 0.04 0.33 -0.51 4.01 3.88 2cpwA11 GLY 7 HA3 0.00 -0.06 0.36 -0.51 4.01 3.81 2cpwA11 ARG 8 H 0.00 0.12 0.08 -0.55 8.46 8.11 2cpwA11 ARG 8 HA 0.00 0.19 0.81 -0.75 4.34 4.59 2cpwA11 ARG 8 HB2 0.00 -0.05 0.01 -0.04 1.90 1.82 2cpwA11 ARG 8 HB3 0.00 -0.02 0.15 -0.04 1.80 1.89 2cpwA11 ARG 8 HG2 0.00 -0.04 -0.01 -0.04 1.67 1.58 2cpwA11 ARG 8 HG3 0.00 0.02 0.04 -0.04 1.67 1.69 2cpwA11 ARG 8 HD2 0.00 0.24 -0.11 -0.04 3.22 3.31 2cpwA11 ARG 8 HD3 0.00 -0.10 -0.24 -0.04 3.22 2.85 2cpwA11 ASN 9 H 0.00 0.30 -0.07 -0.55 8.53 8.21 2cpwA11 ASN 9 HA 0.00 0.10 0.65 -0.75 4.76 4.76 2cpwA11 ASN 9 HB2 0.00 0.06 -0.10 -0.04 2.88 2.81 2cpwA11 ASN 9 HB3 0.00 0.04 0.04 -0.04 2.79 2.83 2cpwA11 ASN 9 HD21 0.00 0.05 0.06 -0.04 7.03 7.10 2cpwA11 ASN 9 HD22 0.00 0.01 -0.03 -0.04 7.74 7.68 2cpwA11 ARG 10 H 0.00 0.23 -0.01 -0.55 8.46 8.12 2cpwA11 ARG 10 HA 0.00 0.11 0.69 -0.75 4.34 4.39 2cpwA11 ARG 10 HB2 0.00 -0.04 -0.12 -0.04 1.90 1.70 2cpwA11 ARG 10 HB3 0.00 0.01 0.07 -0.04 1.80 1.84 2cpwA11 ARG 10 HG2 0.00 -0.02 0.01 -0.04 1.67 1.62 2cpwA11 ARG 10 HG3 0.00 0.10 0.18 -0.04 1.67 1.91 2cpwA11 ARG 10 HD2 0.00 0.00 -0.03 -0.04 3.22 3.15 2cpwA11 ARG 10 HD3 0.00 -0.04 -0.14 -0.04 3.22 3.00 2cpwA11 GLN 11 H 0.00 0.20 -0.04 -0.55 8.47 8.09 2cpwA11 GLN 11 HA 0.00 0.04 0.47 -0.75 4.36 4.12 2cpwA11 GLN 11 HB2 0.00 0.08 -0.29 -0.04 2.15 1.90 2cpwA11 GLN 11 HB3 0.00 -0.03 0.01 -0.04 2.02 1.97 2cpwA11 GLN 11 HG2 0.00 0.01 0.15 -0.04 2.40 2.52 2cpwA11 GLN 11 HG3 0.00 -0.02 0.04 -0.04 2.39 2.37 2cpwA11 GLN 11 HE21 0.00 -0.02 -0.02 -0.04 6.97 6.89 2cpwA11 GLN 11 HE22 0.01 -0.02 -0.06 -0.04 7.69 7.57 2cpwA11 GLN 12 H 0.01 0.16 0.14 -0.55 8.47 8.23 2cpwA11 GLN 12 HA 0.01 0.22 1.00 -0.75 4.36 4.83 2cpwA11 GLN 12 HB2 0.01 0.00 0.04 -0.04 2.15 2.16 2cpwA11 GLN 12 HB3 0.01 0.05 0.13 -0.04 2.02 2.18 2cpwA11 GLN 12 HG2 0.01 -0.03 -0.30 -0.04 2.40 2.03 2cpwA11 GLN 12 HG3 0.01 0.01 -0.05 -0.04 2.39 2.32 2cpwA11 GLN 12 HE21 0.01 -0.00 -0.02 -0.04 6.97 6.91 2cpwA11 GLN 12 HE22 0.01 0.01 0.01 -0.04 7.69 7.69 2cpwA11 ARG 13 H 0.01 0.12 0.16 -0.55 8.46 8.20 2cpwA11 ARG 13 HA 0.01 0.26 0.91 -0.75 4.34 4.76 2cpwA11 ARG 13 HB2 0.01 0.09 0.03 -0.04 1.90 1.99 2cpwA11 ARG 13 HB3 0.01 -0.03 -0.00 -0.04 1.80 1.74 2cpwA11 ARG 13 HG2 0.02 -0.14 -0.05 -0.04 1.67 1.46 2cpwA11 ARG 13 HG3 0.01 0.33 -0.42 -0.04 1.67 1.56 2cpwA11 ARG 13 HD2 0.02 -0.05 -0.13 -0.04 3.22 3.01 2cpwA11 ARG 13 HD3 0.01 0.01 -0.06 -0.04 3.22 3.15 2cpwA11 PRO 14 HA 0.01 0.07 0.52 -0.51 4.44 4.53 2cpwA11 PRO 14 HB2 0.01 0.02 0.23 -0.04 2.28 2.50 2cpwA11 PRO 14 HB3 0.01 0.01 0.12 -0.04 2.02 2.11 2cpwA11 PRO 14 HG2 0.01 0.03 0.13 -0.04 2.03 2.16 2cpwA11 PRO 14 HG3 0.01 0.03 0.11 -0.04 2.03 2.13 2cpwA11 PRO 14 HD2 0.01 0.11 0.15 -0.04 3.68 3.91 2cpwA11 PRO 14 HD3 0.01 0.15 0.24 -0.04 3.65 4.01 2cpwA11 GLY 15 H 0.02 0.47 0.10 -0.55 8.43 8.47 2cpwA11 GLY 15 HA2 0.03 -0.00 0.35 -0.51 4.01 3.87 2cpwA11 GLY 15 HA3 0.02 0.10 0.41 -0.51 4.01 4.03 2cpwA11 THR 16 H 0.03 0.21 0.14 -0.55 8.28 8.11 2cpwA11 THR 16 HA 0.02 0.17 0.90 -0.75 4.39 4.73 2cpwA11 THR 16 HB 0.02 -0.00 -0.12 -0.04 4.32 4.18 2cpwA11 THR 16 HG23 0.03 -0.02 -0.14 -0.04 1.22 1.06 2cpwA11 ILE 17 H 0.01 0.11 0.14 -0.55 8.25 7.97 2cpwA11 ILE 17 HA 0.00 0.12 0.49 -0.75 4.18 4.04 2cpwA11 ILE 17 HB -0.01 0.01 0.04 -0.04 1.89 1.89 2cpwA11 ILE 17 HG12 0.01 -0.01 0.13 -0.04 1.49 1.57 2cpwA11 ILE 17 HG13 0.01 -0.05 0.04 -0.04 1.21 1.16 2cpwA11 ILE 17 HG23 -0.00 0.01 0.02 -0.04 0.93 0.92 2cpwA11 ILE 17 HD13 -0.00 0.01 -0.00 -0.04 0.88 0.84 2cpwA11 LYS 18 H 0.02 -0.07 -0.08 -0.55 8.42 7.74 2cpwA11 LYS 18 HA 0.05 0.05 0.32 -0.75 4.32 3.99 2cpwA11 LYS 18 HB2 0.03 -0.06 0.04 -0.04 1.87 1.85 2cpwA11 LYS 18 HB3 0.05 0.02 -0.06 -0.04 1.79 1.77 2cpwA11 LYS 18 HG2 0.04 0.02 0.02 -0.04 1.46 1.49 2cpwA11 LYS 18 HG3 0.06 0.03 0.08 -0.04 1.46 1.59 2cpwA11 LYS 18 HD2 0.02 -0.08 0.02 -0.04 1.69 1.61 2cpwA11 LYS 18 HD3 0.02 0.00 0.03 -0.04 1.68 1.69 2cpwA11 LYS 18 HE2 0.01 0.01 0.01 -0.04 2.99 2.98 2cpwA11 LYS 18 HE3 0.02 0.02 0.01 -0.04 2.99 3.00 2cpwA11 HIS 19 H 0.21 0.23 0.18 -0.55 8.41 8.49 2cpwA11 HIS 19 HA 0.01 0.06 0.51 -0.75 4.63 4.45 2cpwA11 HIS 19 HB2 0.00 -0.05 0.10 -0.04 3.26 3.27 2cpwA11 HIS 19 HB3 0.00 0.24 -0.27 -0.04 3.20 3.13 2cpwA11 HIS 19 HD2 -0.00 -0.04 -0.02 -0.04 6.97 6.87 2cpwA11 HIS 19 HE1 -0.00 -0.03 -0.01 -0.04 7.75 7.67 2cpwA11 GLY 20 H -0.05 0.12 -0.02 -0.55 8.43 7.93 2cpwA11 GLY 20 HA2 -0.18 0.25 0.85 -0.51 4.01 4.42 2cpwA11 GLY 20 HA3 -0.08 -0.03 0.32 -0.51 4.01 3.71 2cpwA11 SER 21 H -0.07 0.11 0.14 -0.55 8.46 8.09 2cpwA11 SER 21 HA -0.11 0.27 0.64 -0.75 4.49 4.54 2cpwA11 SER 21 HB2 -0.05 -0.05 0.19 -0.04 3.95 4.00 2cpwA11 SER 21 HB3 -0.05 -0.09 0.10 -0.04 3.93 3.85 2cpwA11 ALA 22 H -0.06 0.30 0.16 -0.55 8.40 8.25 2cpwA11 ALA 22 HA -0.04 0.08 0.31 -0.75 4.34 3.94 2cpwA11 ALA 22 HB3 -0.05 0.06 -0.06 -0.04 1.41 1.32 2cpwA11 LEU 23 H -0.05 0.05 -0.35 -0.55 8.37 7.48 2cpwA11 LEU 23 HA -0.05 0.16 0.52 -0.75 4.35 4.23 2cpwA11 LEU 23 HB2 -0.05 0.11 -0.01 -0.04 1.64 1.65 2cpwA11 LEU 23 HB3 -0.04 -0.04 0.06 -0.04 1.64 1.57 2cpwA11 LEU 23 HG -0.02 -0.01 -0.28 -0.04 1.64 1.29 2cpwA11 LEU 23 HD13 -0.01 0.01 -0.02 -0.04 0.93 0.86 2cpwA11 LEU 23 HD23 -0.03 0.02 -0.03 -0.04 0.89 0.81 2cpwA11 ASP 24 H -0.03 -0.03 -0.13 -0.55 8.40 7.66 2cpwA11 ASP 24 HA -0.00 0.08 0.33 -0.75 4.63 4.28 2cpwA11 ASP 24 HB2 -0.03 -0.02 0.16 -0.04 2.71 2.78 2cpwA11 ASP 24 HB3 -0.03 -0.06 0.12 -0.04 2.70 2.69 2cpwA11 VAL 25 H -0.03 0.66 -0.47 -0.55 8.24 7.85 2cpwA11 VAL 25 HA 0.01 0.05 0.33 -0.75 4.13 3.77 2cpwA11 VAL 25 HB -0.02 0.14 0.05 -0.04 2.12 2.25 2cpwA11 VAL 25 HG13 0.01 0.00 -0.09 -0.04 0.97 0.85 2cpwA11 VAL 25 HG23 -0.02 -0.07 -0.29 -0.04 0.95 0.53 2cpwA11 LEU 26 H -0.03 0.33 -0.16 -0.55 8.37 7.97 2cpwA11 LEU 26 HA -0.01 0.08 0.37 -0.75 4.35 4.03 2cpwA11 LEU 26 HB2 -0.06 0.09 0.18 -0.04 1.64 1.81 2cpwA11 LEU 26 HB3 -0.10 -0.02 -0.05 -0.04 1.64 1.42 2cpwA11 LEU 26 HG -0.15 -0.04 0.04 -0.04 1.64 1.45 2cpwA11 LEU 26 HD13 -0.15 -0.00 0.03 -0.04 0.93 0.76 2cpwA11 LEU 26 HD23 -0.61 0.01 -0.05 -0.04 0.89 0.19 2cpwA11 LEU 27 H 0.03 0.56 -0.18 -0.55 8.37 8.24 2cpwA11 LEU 27 HA 0.11 0.32 0.47 -0.75 4.35 4.49 2cpwA11 LEU 27 HB2 0.03 0.05 0.09 -0.04 1.64 1.76 2cpwA11 LEU 27 HB3 0.04 -0.03 0.07 -0.04 1.64 1.67 2cpwA11 LEU 27 HG 0.03 0.10 -0.06 -0.04 1.64 1.67 2cpwA11 LEU 27 HD13 0.01 -0.06 -0.19 -0.04 0.93 0.64 2cpwA11 LEU 27 HD23 0.04 -0.02 -0.13 -0.04 0.89 0.75 2cpwA11 SER 28 H 0.06 0.34 -0.67 -0.55 8.46 7.64 2cpwA11 SER 28 HA 0.05 0.06 0.62 -0.75 4.49 4.47 2cpwA11 SER 28 HB2 0.03 0.15 0.19 -0.04 3.95 4.28 2cpwA11 SER 28 HB3 0.05 -0.02 0.07 -0.04 3.93 3.98 2cpwA11 MET 29 H 0.16 0.53 -0.51 -0.55 8.47 8.11 2cpwA11 MET 29 HA 0.13 0.16 0.88 -0.75 4.52 4.93 2cpwA11 MET 29 HB2 0.34 0.09 0.18 -0.04 2.15 2.73 2cpwA11 MET 29 HB3 0.46 -0.05 0.11 -0.04 2.03 2.51 2cpwA11 MET 29 HG2 0.12 0.03 -0.06 -0.04 2.63 2.68 2cpwA11 MET 29 HG3 0.09 0.12 -0.14 -0.04 2.56 2.59 2cpwA11 MET 29 HE3 -0.00 -0.03 -0.14 -0.04 2.10 1.89 2cpwA11 GLY 30 H 0.10 0.21 -0.27 -0.55 8.43 7.94 2cpwA11 GLY 30 HA2 -0.01 0.01 0.25 -0.51 4.01 3.75 2cpwA11 GLY 30 HA3 -0.09 0.11 0.61 -0.51 4.01 4.13 2cpwA11 PHE 31 H 0.21 0.23 0.08 -0.55 8.34 8.31 2cpwA11 PHE 31 HA 0.02 0.24 0.92 -0.75 4.62 5.05 2cpwA11 PHE 31 HB2 0.01 0.06 -0.24 -0.04 3.15 2.94 2cpwA11 PHE 31 HB3 0.01 -0.05 -0.14 -0.04 3.06 2.84 2cpwA11 PHE 31 HD2 0.02 -0.02 -0.17 -0.04 7.28 7.07 2cpwA11 PHE 31 HE2 0.06 0.02 -0.06 -0.04 7.38 7.35 2cpwA11 PHE 31 HZ 0.25 -0.01 -0.05 -0.04 7.32 7.48 2cpwA11 PRO 32 HA 0.06 0.16 0.54 -0.51 4.44 4.69 2cpwA11 PRO 32 HB2 0.05 -0.17 0.05 -0.04 2.28 2.17 2cpwA11 PRO 32 HB3 0.04 0.13 0.11 -0.04 2.02 2.26 2cpwA11 PRO 32 HG2 0.10 -0.11 0.10 -0.04 2.03 2.07 2cpwA11 PRO 32 HG3 0.05 0.16 0.09 -0.04 2.03 2.28 2cpwA11 PRO 32 HD2 0.26 0.06 0.18 -0.04 3.68 4.14 2cpwA11 PRO 32 HD3 0.04 0.32 0.22 -0.04 3.65 4.18 2cpwA11 ARG 33 H 0.03 0.20 0.16 -0.55 8.46 8.30 2cpwA11 ARG 33 HA 0.02 0.11 0.32 -0.75 4.34 4.04 2cpwA11 ARG 33 HB2 0.01 0.06 0.12 -0.04 1.90 2.05 2cpwA11 ARG 33 HB3 0.01 -0.02 0.13 -0.04 1.80 1.88 2cpwA11 ARG 33 HG2 -0.00 0.02 -0.20 -0.04 1.67 1.44 2cpwA11 ARG 33 HG3 -0.01 -0.03 -0.00 -0.04 1.67 1.59 2cpwA11 ARG 33 HD2 -0.01 0.00 -0.02 -0.04 3.22 3.15 2cpwA11 ARG 33 HD3 -0.00 0.01 0.00 -0.04 3.22 3.19 2cpwA11 ALA 34 H 0.03 0.09 -0.15 -0.55 8.40 7.83 2cpwA11 ALA 34 HA 0.01 0.09 0.37 -0.75 4.34 4.06 2cpwA11 ALA 34 HB3 0.04 0.03 0.07 -0.04 1.41 1.50 2cpwA11 ARG 35 H 0.08 0.08 -0.14 -0.55 8.46 7.94 2cpwA11 ARG 35 HA 0.16 0.07 0.28 -0.75 4.34 4.09 2cpwA11 ARG 35 HB2 0.17 0.02 0.10 -0.04 1.90 2.15 2cpwA11 ARG 35 HB3 0.21 0.06 -0.07 -0.04 1.80 1.96 2cpwA11 ARG 35 HG2 0.15 -0.01 0.05 -0.04 1.67 1.82 2cpwA11 ARG 35 HG3 0.13 -0.02 0.06 -0.04 1.67 1.80 2cpwA11 ARG 35 HD2 0.32 0.00 -0.02 -0.04 3.22 3.48 2cpwA11 ARG 35 HD3 0.18 0.07 -0.01 -0.04 3.22 3.41 2cpwA11 ALA 36 H 0.06 0.52 -0.28 -0.55 8.40 8.16 2cpwA11 ALA 36 HA -0.09 0.00 0.33 -0.75 4.34 3.83 2cpwA11 ALA 36 HB3 -0.03 -0.01 0.02 -0.04 1.41 1.34 2cpwA11 GLN 37 H -0.02 0.68 -0.18 -0.55 8.47 8.39 2cpwA11 GLN 37 HA -0.09 -0.07 0.42 -0.75 4.36 3.87 2cpwA11 GLN 37 HB2 -0.02 0.02 0.34 -0.04 2.15 2.45 2cpwA11 GLN 37 HB3 -0.05 -0.06 0.01 -0.04 2.02 1.88 2cpwA11 GLN 37 HG2 -0.04 -0.09 0.03 -0.04 2.40 2.26 2cpwA11 GLN 37 HG3 -0.02 -0.12 -0.14 -0.04 2.39 2.07 2cpwA11 GLN 37 HE21 -0.04 -0.06 -0.02 -0.04 6.97 6.82 2cpwA11 GLN 37 HE22 -0.04 0.01 -0.01 -0.04 7.69 7.61 2cpwA11 LYS 38 H -0.05 0.75 0.11 -0.55 8.42 8.67 2cpwA11 LYS 38 HA -0.16 -0.03 0.33 -0.75 4.32 3.71 2cpwA11 LYS 38 HB2 0.04 -0.04 0.01 -0.04 1.87 1.84 2cpwA11 LYS 38 HB3 0.09 0.07 -0.01 -0.04 1.79 1.90 2cpwA11 LYS 38 HG2 0.11 0.03 -0.04 -0.04 1.46 1.52 2cpwA11 LYS 38 HG3 -0.00 -0.04 0.04 -0.04 1.46 1.42 2cpwA11 LYS 38 HD2 0.09 -0.05 -0.03 -0.04 1.69 1.65 2cpwA11 LYS 38 HD3 0.23 0.02 -0.05 -0.04 1.68 1.84 2cpwA11 LYS 38 HE2 0.15 0.02 -0.03 -0.04 2.99 3.09 2cpwA11 LYS 38 HE3 0.17 0.02 -0.02 -0.04 2.99 3.11 2cpwA11 ALA 39 H -0.29 0.68 -0.29 -0.55 8.40 7.96 2cpwA11 ALA 39 HA -2.18 0.01 0.36 -0.75 4.34 1.77 2cpwA11 ALA 39 HB3 -0.08 0.03 0.07 -0.04 1.41 1.39 2cpwA11 LEU 40 H -0.25 0.96 0.06 -0.55 8.37 8.59 2cpwA11 LEU 40 HA -0.19 -0.15 0.17 -0.75 4.35 3.43 2cpwA11 LEU 40 HB2 -0.15 0.12 0.26 -0.04 1.64 1.83 2cpwA11 LEU 40 HB3 -0.12 0.03 -0.02 -0.04 1.64 1.49 2cpwA11 LEU 40 HG -0.13 0.01 0.03 -0.04 1.64 1.50 2cpwA11 LEU 40 HD13 -0.08 -0.05 -0.28 -0.04 0.93 0.48 2cpwA11 LEU 40 HD23 -0.09 -0.06 -0.15 -0.04 0.89 0.55 2cpwA11 ALA 41 H -0.24 0.74 -0.19 -0.55 8.40 8.16 2cpwA11 ALA 41 HA -0.14 0.07 0.43 -0.75 4.34 3.95 2cpwA11 ALA 41 HB3 -0.16 0.01 0.06 -0.04 1.41 1.28 2cpwA11 SER 42 H -0.54 0.69 0.02 -0.55 8.46 8.08 2cpwA11 SER 42 HA -0.24 -0.07 0.36 -0.75 4.49 3.79 2cpwA11 SER 42 HB2 -1.52 0.14 0.18 -0.04 3.95 2.71 2cpwA11 SER 42 HB3 -0.69 -0.10 0.05 -0.04 3.93 3.15 2cpwA11 THR 43 H -0.33 0.55 -0.67 -0.55 8.28 7.29 2cpwA11 THR 43 HA -0.10 0.13 0.88 -0.75 4.39 4.55 2cpwA11 THR 43 HB -0.06 -0.13 0.10 -0.04 4.32 4.19 2cpwA11 THR 43 HG23 -0.14 0.01 -0.32 -0.04 1.22 0.72 2cpwA11 GLY 44 H -0.13 0.96 -0.06 -0.55 8.43 8.66 2cpwA11 GLY 44 HA2 -0.08 -0.02 0.43 -0.51 4.01 3.83 2cpwA11 GLY 44 HA3 -0.07 -0.11 0.46 -0.51 4.01 3.78 2cpwA11 GLY 45 H -0.07 0.14 0.34 -0.55 8.43 8.30 2cpwA11 GLY 45 HA2 -0.08 -0.02 0.21 -0.51 4.01 3.60 2cpwA11 GLY 45 HA3 -0.07 0.08 0.59 -0.51 4.01 4.10 2cpwA11 ARG 46 H -0.05 0.19 0.25 -0.55 8.46 8.30 2cpwA11 ARG 46 HA -0.03 0.25 1.04 -0.75 4.34 4.85 2cpwA11 ARG 46 HB2 -0.03 0.04 0.16 -0.04 1.90 2.03 2cpwA11 ARG 46 HB3 -0.02 -0.04 0.13 -0.04 1.80 1.84 2cpwA11 ARG 46 HG2 -0.02 0.04 0.08 -0.04 1.67 1.74 2cpwA11 ARG 46 HG3 -0.01 0.02 0.04 -0.04 1.67 1.67 2cpwA11 ARG 46 HD2 -0.01 -0.04 -0.16 -0.04 3.22 2.97 2cpwA11 ARG 46 HD3 -0.00 0.00 0.05 -0.04 3.22 3.23 2cpwA11 SER 47 H -0.03 0.17 0.25 -0.55 8.46 8.31 2cpwA11 SER 47 HA -0.01 0.29 1.06 -0.75 4.49 5.07 2cpwA11 SER 47 HB2 -0.01 -0.04 0.10 -0.04 3.95 3.96 2cpwA11 SER 47 HB3 -0.00 -0.07 0.13 -0.04 3.93 3.95 2cpwA11 VAL 48 H -0.02 0.22 0.20 -0.55 8.24 8.09 2cpwA11 VAL 48 HA -0.07 0.18 0.65 -0.75 4.13 4.14 2cpwA11 VAL 48 HB -0.07 0.06 0.06 -0.04 2.12 2.13 2cpwA11 VAL 48 HG13 -0.05 0.03 0.08 -0.04 0.97 0.99 2cpwA11 VAL 48 HG23 -0.01 -0.03 0.06 -0.04 0.95 0.93 2cpwA11 GLN 49 H -0.01 0.08 0.05 -0.55 8.47 8.05 2cpwA11 GLN 49 HA 0.01 0.14 0.36 -0.75 4.36 4.12 2cpwA11 GLN 49 HB2 0.03 0.09 -0.01 -0.04 2.15 2.23 2cpwA11 GLN 49 HB3 0.03 0.07 0.10 -0.04 2.02 2.18 2cpwA11 GLN 49 HG2 0.01 0.06 0.08 -0.04 2.40 2.51 2cpwA11 GLN 49 HG3 0.01 -0.32 0.05 -0.04 2.39 2.09 2cpwA11 GLN 49 HE21 0.02 0.01 0.01 -0.04 6.97 6.97 2cpwA11 GLN 49 HE22 0.02 0.05 -0.01 -0.04 7.69 7.71 2cpwA11 THR 50 H -0.00 0.02 -0.44 -0.55 8.28 7.30 2cpwA11 THR 50 HA 0.04 0.12 0.44 -0.75 4.39 4.24 2cpwA11 THR 50 HB -0.01 0.01 0.06 -0.04 4.32 4.34 2cpwA11 THR 50 HG23 0.02 0.03 -0.11 -0.04 1.22 1.12 2cpwA11 ALA 51 H -0.04 0.15 -0.27 -0.55 8.40 7.69 2cpwA11 ALA 51 HA -0.02 0.10 0.28 -0.75 4.34 3.95 2cpwA11 ALA 51 HB3 -0.13 0.04 0.03 -0.04 1.41 1.31 2cpwA11 CYS 52 H -0.10 0.56 -0.26 -0.55 8.50 8.16 2cpwA11 CYS 52 HA -0.53 -0.00 0.32 -0.75 4.58 3.61 2cpwA11 CYS 52 HB2 -0.04 0.10 0.15 -0.04 2.97 3.14 2cpwA11 CYS 52 HB3 0.06 0.02 -0.04 -0.04 2.97 2.97 2cpwA11 ASP 53 H 0.05 0.36 -0.20 -0.55 8.40 8.06 2cpwA11 ASP 53 HA 0.30 -0.00 0.29 -0.75 4.63 4.47 2cpwA11 ASP 53 HB2 0.14 -0.03 0.12 -0.04 2.71 2.90 2cpwA11 ASP 53 HB3 0.13 0.22 0.14 -0.04 2.70 3.15 2cpwA11 TRP 54 H 0.21 0.35 -0.35 -0.55 7.97 7.64 2cpwA11 TRP 54 HA 0.01 -0.02 0.37 -0.75 4.62 4.22 2cpwA11 TRP 54 HB2 -0.03 -0.03 0.04 -0.04 3.23 3.17 2cpwA11 TRP 54 HB3 -0.08 0.08 0.16 -0.04 3.23 3.35 2cpwA11 TRP 54 HD1 -0.00 -0.01 -0.03 -0.04 7.22 7.13 2cpwA11 TRP 54 HE1 -0.00 -0.02 -0.02 -0.04 10.20 10.12 2cpwA11 TRP 54 HE3 -0.10 0.08 -0.23 -0.04 7.59 7.30 2cpwA11 TRP 54 HZ2 -0.01 -0.03 -0.08 -0.04 7.44 7.29 2cpwA11 TRP 54 HZ3 -0.04 -0.03 -0.07 -0.04 7.13 6.94 2cpwA11 TRP 54 HH2 -0.01 -0.07 -0.12 -0.04 7.19 6.95 2cpwA11 LEU 55 H 0.18 0.86 0.05 -0.55 8.37 8.92 2cpwA11 LEU 55 HA 0.13 -0.08 0.29 -0.75 4.35 3.94 2cpwA11 LEU 55 HB2 -0.50 0.09 0.23 -0.04 1.64 1.42 2cpwA11 LEU 55 HB3 -0.28 -0.04 -0.01 -0.04 1.64 1.28 2cpwA11 LEU 55 HG 0.23 0.00 -0.06 -0.04 1.64 1.78 2cpwA11 LEU 55 HD13 -0.42 -0.05 -0.21 -0.04 0.93 0.20 2cpwA11 LEU 55 HD23 0.14 -0.02 -0.12 -0.04 0.89 0.85 2cpwA11 PHE 56 H -0.60 0.51 -0.04 -0.55 8.34 7.66 2cpwA11 PHE 56 HA -0.04 -0.08 0.40 -0.75 4.62 4.15 2cpwA11 PHE 56 HB2 -0.07 0.04 0.12 -0.04 3.15 3.21 2cpwA11 PHE 56 HB3 -0.11 -0.04 0.05 -0.04 3.06 2.92 2cpwA11 PHE 56 HD2 0.05 -0.02 -0.10 -0.04 7.28 7.18 2cpwA11 PHE 56 HE2 0.17 -0.04 -0.07 -0.04 7.38 7.40 2cpwA11 PHE 56 HZ 0.13 -0.03 -0.03 -0.04 7.32 7.35 2cpwA11 SER 57 H 0.04 0.63 -0.08 -0.55 8.46 8.50 2cpwA11 SER 57 HA 0.02 0.00 0.37 -0.75 4.49 4.12 2cpwA11 SER 57 HB2 -0.23 -0.19 0.11 -0.04 3.95 3.60 2cpwA11 SER 57 HB3 -0.41 0.38 -0.16 -0.04 3.93 3.69 2cpwA11 HIS 58 H 0.08 0.16 0.05 -0.55 8.41 8.15 2cpwA11 HIS 58 HA -0.01 0.18 0.89 -0.75 4.63 4.94 2cpwA11 HIS 58 HB2 -0.01 -0.02 0.15 -0.04 3.26 3.34 2cpwA11 HIS 58 HB3 -0.01 0.00 0.06 -0.04 3.20 3.21 2cpwA11 HIS 58 HD2 -0.00 -0.02 -0.03 -0.04 6.97 6.87 2cpwA11 HIS 58 HE1 0.07 -0.03 -0.08 -0.04 7.75 7.67 2cpwA11 SER 59 H -0.04 0.11 0.02 -0.55 8.46 8.00 2cpwA11 SER 59 HA 0.01 0.15 0.81 -0.75 4.49 4.70 2cpwA11 SER 59 HB2 -0.05 -0.05 -0.17 -0.04 3.95 3.64 2cpwA11 SER 59 HB3 -0.04 0.06 0.03 -0.04 3.93 3.94 2cpwA11 GLY 60 H -0.04 0.08 0.12 -0.55 8.43 8.04 2cpwA11 GLY 60 HA2 -0.03 0.08 0.38 -0.51 4.01 3.93 2cpwA11 GLY 60 HA3 -0.02 0.11 0.42 -0.51 4.01 4.01 2cpwA11 PRO 61 HA -0.02 0.12 0.52 -0.51 4.44 4.55 2cpwA11 PRO 61 HB2 -0.01 0.03 0.19 -0.04 2.28 2.44 2cpwA11 PRO 61 HB3 -0.01 0.01 0.11 -0.04 2.02 2.09 2cpwA11 PRO 61 HG2 -0.01 0.03 0.10 -0.04 2.03 2.10 2cpwA11 PRO 61 HG3 -0.01 0.03 0.09 -0.04 2.03 2.10 2cpwA11 PRO 61 HD2 -0.02 0.11 0.12 -0.04 3.68 3.86 2cpwA11 PRO 61 HD3 -0.02 0.09 0.19 -0.04 3.65 3.87 2cpwA11 SER 62 H -0.01 0.54 0.09 -0.55 8.46 8.54 2cpwA11 SER 62 HA -0.01 0.03 0.35 -0.75 4.49 4.10 2cpwA11 SER 62 HB2 -0.01 -0.02 0.06 -0.04 3.95 3.94 2cpwA11 SER 62 HB3 -0.00 -0.06 -0.03 -0.04 3.93 3.79 2cpwA11 SER 63 H -0.00 0.20 0.15 -0.55 8.46 8.25 2cpwA11 SER 63 HA -0.00 0.17 0.94 -0.75 4.49 4.84 2cpwA11 SER 63 HB2 -0.00 -0.02 0.01 -0.04 3.95 3.90 2cpwA11 SER 63 HB3 -0.00 0.11 -0.08 -0.04 3.93 3.91 2cpwA11 GLY 64 H -0.00 0.23 0.01 -0.55 8.43 8.12 2cpwA11 GLY 64 HA2 -0.00 0.06 0.15 -0.51 4.01 3.71 2cpwA11 GLY 64 HA3 -0.00 0.20 0.51 -0.51 4.01 4.21