============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. PHE 11 1.000 24.975 -18.042 12.516 -99.200 -91.000 TYR 21 0.840 25.259 -6.856 -4.542 -99.200 -91.000 TYR 24 0.840 31.160 -3.913 -6.773 -99.200 -91.000 TRP 26 1.040 36.247 -2.916 2.844 -99.200 -91.000 TRP6 26 1.020 38.347 -2.698 3.919 -99.200 -91.000 PHE 42 1.000 61.401 1.820 -5.812 -99.200 -91.000 PHE 45 1.000 61.427 -8.435 -3.974 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2cpsA17 ALA 1 HA 0.01 -0.09 0.15 -0.75 4.34 3.66 2cpsA17 ALA 1 HB3 0.01 -0.01 0.07 -0.04 1.41 1.45 2cpsA17 GLU 2 H 0.01 0.05 0.03 -0.55 8.60 8.15 2cpsA17 GLU 2 HA 0.01 -0.11 0.39 -0.75 4.29 3.82 2cpsA17 GLU 2 HB2 0.01 -0.02 0.07 -0.04 2.09 2.10 2cpsA17 GLU 2 HB3 0.01 -0.05 0.05 -0.04 1.99 1.96 2cpsA17 GLU 2 HG2 0.01 -0.16 -0.68 -0.04 2.34 1.47 2cpsA17 GLU 2 HG3 0.01 0.29 0.11 -0.04 2.34 2.71 2cpsA17 GLY 3 H 0.01 -0.01 -0.00 -0.55 8.43 7.88 2cpsA17 GLY 3 HA2 0.01 -0.08 0.34 -0.51 4.01 3.77 2cpsA17 GLY 3 HA3 0.01 0.06 0.35 -0.51 4.01 3.92 2cpsA17 ASP 4 H 0.01 0.09 -0.05 -0.55 8.40 7.90 2cpsA17 ASP 4 HA 0.02 0.10 0.52 -0.75 4.63 4.52 2cpsA17 ASP 4 HB2 0.01 0.11 -0.46 -0.04 2.71 2.34 2cpsA17 ASP 4 HB3 0.01 -0.05 0.13 -0.04 2.70 2.75 2cpsA17 ASP 5 H 0.02 0.17 -0.07 -0.55 8.40 7.98 2cpsA17 ASP 5 HA 0.01 0.06 0.47 -0.75 4.63 4.42 2cpsA17 ASP 5 HB2 0.01 0.13 -0.28 -0.04 2.71 2.53 2cpsA17 ASP 5 HB3 0.01 -0.01 0.13 -0.04 2.70 2.79 2cpsA17 PRO 6 HA 0.04 0.20 0.61 -0.51 4.44 4.78 2cpsA17 PRO 6 HB2 0.09 -0.15 0.04 -0.04 2.28 2.22 2cpsA17 PRO 6 HB3 0.07 0.13 0.11 -0.04 2.02 2.29 2cpsA17 PRO 6 HG2 0.03 -0.05 0.10 -0.04 2.03 2.07 2cpsA17 PRO 6 HG3 0.05 0.16 0.08 -0.04 2.03 2.28 2cpsA17 PRO 6 HD2 0.01 0.08 0.19 -0.04 3.68 3.92 2cpsA17 PRO 6 HD3 0.02 0.18 0.09 -0.04 3.65 3.90 2cpsA17 ALA 7 H 0.02 0.18 -0.00 -0.55 8.40 8.04 2cpsA17 ALA 7 HA 0.01 0.09 0.27 -0.75 4.34 3.95 2cpsA17 ALA 7 HB3 0.01 0.09 -0.01 -0.04 1.41 1.46 2cpsA17 LYS 8 H 0.02 0.04 -0.22 -0.55 8.42 7.70 2cpsA17 LYS 8 HA 0.06 -0.06 0.20 -0.75 4.32 3.77 2cpsA17 LYS 8 HB2 -0.00 0.15 -0.06 -0.04 1.87 1.92 2cpsA17 LYS 8 HB3 -0.02 0.01 0.13 -0.04 1.79 1.87 2cpsA17 LYS 8 HG2 -0.07 0.03 0.01 -0.04 1.46 1.39 2cpsA17 LYS 8 HG3 -0.02 -0.15 -0.05 -0.04 1.46 1.20 2cpsA17 LYS 8 HD2 -0.04 0.03 -0.03 -0.04 1.69 1.60 2cpsA17 LYS 8 HD3 -0.02 0.01 -0.11 -0.04 1.68 1.52 2cpsA17 LYS 8 HE2 -0.03 0.03 -0.03 -0.04 2.99 2.92 2cpsA17 LYS 8 HE3 -0.02 0.04 -0.04 -0.04 2.99 2.92 2cpsA17 ALA 9 H 0.05 0.17 -0.75 -0.55 8.40 7.33 2cpsA17 ALA 9 HA 0.03 0.20 0.72 -0.75 4.34 4.54 2cpsA17 ALA 9 HB3 0.02 0.07 0.10 -0.04 1.41 1.57 2cpsA17 ALA 10 H 0.05 0.22 0.10 -0.55 8.40 8.23 2cpsA17 ALA 10 HA 0.02 0.13 0.43 -0.75 4.34 4.17 2cpsA17 ALA 10 HB3 0.01 0.04 0.07 -0.04 1.41 1.49 2cpsA17 PHE 11 H 0.18 0.05 -0.17 -0.55 8.34 7.85 2cpsA17 PHE 11 HA 0.00 0.10 0.29 -0.75 4.62 4.26 2cpsA17 PHE 11 HB2 0.00 -0.07 0.04 -0.04 3.15 3.08 2cpsA17 PHE 11 HB3 0.00 0.07 -0.12 -0.04 3.06 2.97 2cpsA17 PHE 11 HD2 0.00 -0.01 -0.06 -0.04 7.28 7.17 2cpsA17 PHE 11 HE2 0.01 0.03 -0.01 -0.04 7.38 7.36 2cpsA17 PHE 11 HZ 0.01 0.03 -0.01 -0.04 7.32 7.31 2cpsA17 ASN 12 H 0.16 0.12 -0.73 -0.55 8.53 7.53 2cpsA17 ASN 12 HA 0.13 0.06 0.46 -0.75 4.76 4.65 2cpsA17 ASN 12 HB2 0.06 0.19 0.10 -0.04 2.88 3.20 2cpsA17 ASN 12 HB3 0.04 0.10 0.07 -0.04 2.79 2.97 2cpsA17 ASN 12 HD21 0.02 0.09 0.05 -0.04 7.03 7.15 2cpsA17 ASN 12 HD22 0.01 -0.03 0.01 -0.04 7.74 7.69 2cpsA17 SER 13 H 0.05 0.47 -0.06 -0.55 8.46 8.37 2cpsA17 SER 13 HA 0.02 0.02 0.34 -0.75 4.49 4.11 2cpsA17 SER 13 HB2 0.01 0.01 -0.03 -0.04 3.95 3.89 2cpsA17 SER 13 HB3 0.01 -0.02 0.08 -0.04 3.93 3.96 2cpsA17 LEU 14 H 0.01 0.47 -0.54 -0.55 8.37 7.77 2cpsA17 LEU 14 HA -0.01 0.01 0.38 -0.75 4.35 3.98 2cpsA17 LEU 14 HB2 -0.10 -0.01 0.04 -0.04 1.64 1.52 2cpsA17 LEU 14 HB3 -0.07 0.26 0.08 -0.04 1.64 1.87 2cpsA17 LEU 14 HG -0.03 -0.07 -0.06 -0.04 1.64 1.44 2cpsA17 LEU 14 HD13 -0.06 -0.01 0.01 -0.04 0.93 0.84 2cpsA17 LEU 14 HD23 -0.17 -0.00 -0.03 -0.04 0.89 0.65 2cpsA17 GLN 15 H 0.05 0.46 -0.27 -0.55 8.47 8.16 2cpsA17 GLN 15 HA 0.05 0.00 0.46 -0.75 4.36 4.12 2cpsA17 GLN 15 HB2 0.09 -0.01 0.17 -0.04 2.15 2.36 2cpsA17 GLN 15 HB3 0.05 0.21 0.18 -0.04 2.02 2.42 2cpsA17 GLN 15 HG2 0.04 -0.00 -0.01 -0.04 2.40 2.38 2cpsA17 GLN 15 HG3 0.03 -0.04 -0.08 -0.04 2.39 2.26 2cpsA17 GLN 15 HE21 0.04 0.01 0.01 -0.04 6.97 6.98 2cpsA17 GLN 15 HE22 0.05 -0.01 0.02 -0.04 7.69 7.71 2cpsA17 ALA 16 H 0.02 0.39 -0.31 -0.55 8.40 7.95 2cpsA17 ALA 16 HA 0.01 0.08 0.64 -0.75 4.34 4.32 2cpsA17 ALA 16 HB3 -0.01 0.01 0.09 -0.04 1.41 1.46 2cpsA17 SER 17 H 0.02 0.29 -0.66 -0.55 8.46 7.57 2cpsA17 SER 17 HA 0.03 0.18 0.86 -0.75 4.49 4.81 2cpsA17 SER 17 HB2 0.03 -0.05 0.06 -0.04 3.95 3.94 2cpsA17 SER 17 HB3 0.01 0.16 0.06 -0.04 3.93 4.13 2cpsA17 ALA 18 H 0.04 0.32 0.11 -0.55 8.40 8.32 2cpsA17 ALA 18 HA 0.09 0.16 0.69 -0.75 4.34 4.52 2cpsA17 ALA 18 HB3 0.04 0.04 0.10 -0.04 1.41 1.55 2cpsA17 THR 19 H 0.06 0.20 -0.18 -0.55 8.28 7.81 2cpsA17 THR 19 HA 0.10 0.11 0.77 -0.75 4.39 4.62 2cpsA17 THR 19 HB 0.08 -0.04 0.18 -0.04 4.32 4.49 2cpsA17 THR 19 HG23 0.07 -0.01 0.01 -0.04 1.22 1.25 2cpsA17 GLU 20 H 0.10 0.25 -0.74 -0.55 8.60 7.66 2cpsA17 GLU 20 HA -0.03 0.17 0.63 -0.75 4.29 4.30 2cpsA17 GLU 20 HB2 0.01 0.13 -0.07 -0.04 2.09 2.12 2cpsA17 GLU 20 HB3 -0.09 0.02 -0.06 -0.04 1.99 1.82 2cpsA17 GLU 20 HG2 -0.06 0.03 0.07 -0.04 2.34 2.34 2cpsA17 GLU 20 HG3 -0.13 -0.07 0.11 -0.04 2.34 2.21 2cpsA17 TYR 21 H 0.22 0.13 -0.17 -0.55 8.29 7.92 2cpsA17 TYR 21 HA 0.25 0.24 0.84 -0.75 4.56 5.13 2cpsA17 TYR 21 HB2 0.07 0.06 0.08 -0.04 3.06 3.23 2cpsA17 TYR 21 HB3 0.08 0.02 0.02 -0.04 2.98 3.06 2cpsA17 TYR 21 HD2 0.04 0.00 0.02 -0.04 7.15 7.17 2cpsA17 TYR 21 HE2 0.02 0.02 0.00 -0.04 6.85 6.85 2cpsA17 ILE 22 H 0.19 0.08 -0.14 -0.55 8.25 7.84 2cpsA17 ILE 22 HA 0.18 0.17 0.59 -0.75 4.18 4.37 2cpsA17 ILE 22 HB 0.16 0.03 0.07 -0.04 1.89 2.11 2cpsA17 ILE 22 HG12 0.14 -0.05 0.01 -0.04 1.49 1.55 2cpsA17 ILE 22 HG13 0.10 0.07 0.06 -0.04 1.21 1.39 2cpsA17 ILE 22 HG23 0.14 0.00 0.05 -0.04 0.93 1.08 2cpsA17 ILE 22 HD13 0.08 0.01 0.01 -0.04 0.88 0.94 2cpsA17 GLY 23 H 0.14 0.15 -0.57 -0.55 8.43 7.61 2cpsA17 GLY 23 HA2 0.32 0.09 0.44 -0.51 4.01 4.35 2cpsA17 GLY 23 HA3 0.03 0.17 0.22 -0.51 4.01 3.92 2cpsA17 TYR 24 H 0.25 0.25 -0.46 -0.55 8.29 7.78 2cpsA17 TYR 24 HA 0.07 0.07 0.35 -0.75 4.56 4.29 2cpsA17 TYR 24 HB2 0.08 0.17 0.07 -0.04 3.06 3.34 2cpsA17 TYR 24 HB3 0.06 0.00 0.00 -0.04 2.98 3.00 2cpsA17 TYR 24 HD2 0.03 0.03 0.08 -0.04 7.15 7.26 2cpsA17 TYR 24 HE2 -0.07 0.02 0.04 -0.04 6.85 6.80 2cpsA17 ALA 25 H 0.21 0.28 -0.67 -0.55 8.40 7.67 2cpsA17 ALA 25 HA 0.09 0.11 0.60 -0.75 4.34 4.38 2cpsA17 ALA 25 HB3 0.05 0.07 0.07 -0.04 1.41 1.56 2cpsA17 TRP 26 H 0.29 0.38 -0.26 -0.55 7.97 7.83 2cpsA17 TRP 26 HA 0.01 0.03 0.44 -0.75 4.62 4.35 2cpsA17 TRP 26 HB2 -0.01 0.19 0.27 -0.04 3.23 3.63 2cpsA17 TRP 26 HB3 -0.02 -0.02 -0.03 -0.04 3.23 3.13 2cpsA17 TRP 26 HD1 0.01 0.03 -0.02 -0.04 7.22 7.20 2cpsA17 TRP 26 HE1 0.01 0.01 -0.01 -0.04 10.20 10.17 2cpsA17 TRP 26 HE3 -0.00 -0.06 0.01 -0.04 7.59 7.49 2cpsA17 TRP 26 HZ2 0.01 0.02 -0.00 -0.04 7.44 7.42 2cpsA17 TRP 26 HZ3 0.00 -0.01 -0.04 -0.04 7.13 7.04 2cpsA17 TRP 26 HH2 0.00 0.02 -0.01 -0.04 7.19 7.16 2cpsA17 ALA 27 H 0.18 0.32 -0.38 -0.55 8.40 7.98 2cpsA17 ALA 27 HA 0.13 0.03 0.34 -0.75 4.34 4.08 2cpsA17 ALA 27 HB3 0.08 0.08 0.04 -0.04 1.41 1.57 2cpsA17 MET 28 H 0.06 0.26 -0.26 -0.55 8.47 7.98 2cpsA17 MET 28 HA 0.02 0.04 0.35 -0.75 4.52 4.19 2cpsA17 MET 28 HB2 -0.00 0.17 0.16 -0.04 2.15 2.44 2cpsA17 MET 28 HB3 -0.03 0.02 -0.03 -0.04 2.03 1.94 2cpsA17 MET 28 HG2 0.00 0.02 0.04 -0.04 2.63 2.66 2cpsA17 MET 28 HG3 0.00 -0.00 0.03 -0.04 2.56 2.55 2cpsA17 MET 28 HE3 0.02 0.00 0.01 -0.04 2.10 2.09 2cpsA17 VAL 29 H -0.05 0.28 -0.22 -0.55 8.24 7.70 2cpsA17 VAL 29 HA -0.07 0.04 0.44 -0.75 4.13 3.79 2cpsA17 VAL 29 HB -0.28 0.17 0.17 -0.04 2.12 2.14 2cpsA17 VAL 29 HG13 -0.28 -0.02 -0.02 -0.04 0.97 0.61 2cpsA17 VAL 29 HG23 -0.37 0.01 0.06 -0.04 0.95 0.61 2cpsA17 VAL 30 H 0.14 0.64 -0.14 -0.55 8.24 8.33 2cpsA17 VAL 30 HA 0.17 -0.03 0.48 -0.75 4.13 3.99 2cpsA17 VAL 30 HB 0.21 0.12 0.13 -0.04 2.12 2.55 2cpsA17 VAL 30 HG13 0.07 0.03 -0.06 -0.04 0.97 0.97 2cpsA17 VAL 30 HG23 0.14 -0.02 0.04 -0.04 0.95 1.07 2cpsA17 VAL 31 H 0.05 0.57 -0.28 -0.55 8.24 8.04 2cpsA17 VAL 31 HA 0.04 -0.00 0.48 -0.75 4.13 3.89 2cpsA17 VAL 31 HB 0.02 0.26 0.15 -0.04 2.12 2.51 2cpsA17 VAL 31 HG13 0.02 -0.02 0.07 -0.04 0.97 0.99 2cpsA17 VAL 31 HG23 0.04 0.01 -0.01 -0.04 0.95 0.95 2cpsA17 ILE 32 H 0.03 0.34 -0.51 -0.55 8.25 7.56 2cpsA17 ILE 32 HA 0.01 0.14 0.76 -0.75 4.18 4.33 2cpsA17 ILE 32 HB -0.01 0.14 0.22 -0.04 1.89 2.20 2cpsA17 ILE 32 HG12 -0.00 -0.02 -0.03 -0.04 1.49 1.40 2cpsA17 ILE 32 HG13 -0.01 0.26 0.03 -0.04 1.21 1.46 2cpsA17 ILE 32 HG23 -0.01 -0.02 -0.04 -0.04 0.93 0.83 2cpsA17 ILE 32 HD13 -0.03 -0.02 -0.03 -0.04 0.88 0.75 2cpsA17 VAL 33 H 0.05 0.46 0.15 -0.55 8.24 8.35 2cpsA17 VAL 33 HA 0.04 0.14 0.69 -0.75 4.13 4.24 2cpsA17 VAL 33 HB 0.09 0.06 0.17 -0.04 2.12 2.41 2cpsA17 VAL 33 HG13 0.07 -0.01 -0.08 -0.04 0.97 0.92 2cpsA17 VAL 33 HG23 0.05 0.01 0.02 -0.04 0.95 0.99 2cpsA17 GLY 34 H 0.06 0.58 0.10 -0.55 8.43 8.62 2cpsA17 GLY 34 HA2 0.05 0.00 0.46 -0.51 4.01 4.00 2cpsA17 GLY 34 HA3 0.04 0.19 0.37 -0.51 4.01 4.10 2cpsA17 ALA 35 H 0.03 0.25 -0.49 -0.55 8.40 7.65 2cpsA17 ALA 35 HA 0.03 0.01 0.33 -0.75 4.34 3.95 2cpsA17 ALA 35 HB3 0.02 0.10 0.04 -0.04 1.41 1.53 2cpsA17 THR 36 H 0.03 0.26 -0.73 -0.55 8.28 7.30 2cpsA17 THR 36 HA 0.02 0.05 0.51 -0.75 4.39 4.22 2cpsA17 THR 36 HB 0.03 0.31 0.21 -0.04 4.32 4.82 2cpsA17 THR 36 HG23 0.03 -0.02 -0.08 -0.04 1.22 1.11 2cpsA17 ILE 37 H 0.04 0.36 0.02 -0.55 8.25 8.11 2cpsA17 ILE 37 HA 0.04 0.03 0.41 -0.75 4.18 3.91 2cpsA17 ILE 37 HB 0.04 0.08 0.18 -0.04 1.89 2.15 2cpsA17 ILE 37 HG12 0.04 -0.02 0.03 -0.04 1.49 1.50 2cpsA17 ILE 37 HG13 0.04 0.17 0.09 -0.04 1.21 1.48 2cpsA17 ILE 37 HG23 0.04 -0.01 -0.04 -0.04 0.93 0.87 2cpsA17 ILE 37 HD13 0.04 -0.01 -0.02 -0.04 0.88 0.85 2cpsA17 GLY 38 H 0.04 0.70 -0.18 -0.55 8.43 8.44 2cpsA17 GLY 38 HA2 0.06 0.01 0.36 -0.51 4.01 3.93 2cpsA17 GLY 38 HA3 0.06 0.07 0.28 -0.51 4.01 3.90 2cpsA17 ILE 39 H 0.05 0.45 -0.05 -0.55 8.25 8.15 2cpsA17 ILE 39 HA 0.10 -0.01 0.41 -0.75 4.18 3.93 2cpsA17 ILE 39 HB 0.03 0.11 0.16 -0.04 1.89 2.14 2cpsA17 ILE 39 HG12 -0.01 -0.04 0.06 -0.04 1.49 1.47 2cpsA17 ILE 39 HG13 0.03 -0.09 0.12 -0.04 1.21 1.23 2cpsA17 ILE 39 HG23 -0.01 -0.01 -0.03 -0.04 0.93 0.83 2cpsA17 ILE 39 HD13 0.01 -0.01 0.09 -0.04 0.88 0.94 2cpsA17 LYS 40 H 0.06 0.56 -0.26 -0.55 8.42 8.23 2cpsA17 LYS 40 HA 0.06 -0.01 0.36 -0.75 4.32 3.97 2cpsA17 LYS 40 HB2 0.04 0.26 0.15 -0.04 1.87 2.29 2cpsA17 LYS 40 HB3 0.05 0.05 0.06 -0.04 1.79 1.91 2cpsA17 LYS 40 HG2 0.03 -0.03 -0.02 -0.04 1.46 1.40 2cpsA17 LYS 40 HG3 0.04 -0.03 0.08 -0.04 1.46 1.51 2cpsA17 LYS 40 HD2 0.03 0.03 -0.02 -0.04 1.69 1.69 2cpsA17 LYS 40 HD3 0.02 -0.03 -0.01 -0.04 1.68 1.63 2cpsA17 LYS 40 HE2 0.03 0.01 -0.00 -0.04 2.99 2.98 2cpsA17 LYS 40 HE3 0.02 -0.02 -0.00 -0.04 2.99 2.95 2cpsA17 LEU 41 H 0.09 0.54 -0.37 -0.55 8.37 8.08 2cpsA17 LEU 41 HA 0.10 -0.00 0.48 -0.75 4.35 4.18 2cpsA17 LEU 41 HB2 0.09 0.33 0.28 -0.04 1.64 2.30 2cpsA17 LEU 41 HB3 0.10 -0.14 0.03 -0.04 1.64 1.59 2cpsA17 LEU 41 HG 0.07 0.18 0.08 -0.04 1.64 1.93 2cpsA17 LEU 41 HD13 0.05 -0.03 -0.02 -0.04 0.93 0.88 2cpsA17 LEU 41 HD23 0.12 -0.03 0.04 -0.04 0.89 0.98 2cpsA17 PHE 42 H 0.23 0.48 -0.03 -0.55 8.34 8.46 2cpsA17 PHE 42 HA 0.07 -0.17 0.43 -0.75 4.62 4.20 2cpsA17 PHE 42 HB2 0.03 0.02 0.16 -0.04 3.15 3.33 2cpsA17 PHE 42 HB3 0.03 0.13 0.14 -0.04 3.06 3.31 2cpsA17 PHE 42 HD2 0.03 0.04 -0.20 -0.04 7.28 7.10 2cpsA17 PHE 42 HE2 0.02 0.04 -0.04 -0.04 7.38 7.35 2cpsA17 PHE 42 HZ 0.02 0.04 -0.07 -0.04 7.32 7.27 2cpsA17 LYS 43 H 0.22 0.48 -0.17 -0.55 8.42 8.39 2cpsA17 LYS 43 HA 0.18 -0.00 0.31 -0.75 4.32 4.05 2cpsA17 LYS 43 HB2 0.08 0.21 0.08 -0.04 1.87 2.20 2cpsA17 LYS 43 HB3 0.06 -0.04 0.05 -0.04 1.79 1.82 2cpsA17 LYS 43 HG2 0.08 -0.06 0.04 -0.04 1.46 1.48 2cpsA17 LYS 43 HG3 0.05 0.00 -0.01 -0.04 1.46 1.46 2cpsA17 LYS 43 HD2 0.02 -0.02 0.01 -0.04 1.69 1.67 2cpsA17 LYS 43 HD3 0.04 0.01 0.04 -0.04 1.68 1.72 2cpsA17 LYS 43 HE2 -0.00 -0.02 -0.01 -0.04 2.99 2.91 2cpsA17 LYS 43 HE3 -0.01 -0.01 -0.00 -0.04 2.99 2.93 2cpsA17 LYS 44 H 0.10 0.28 -0.80 -0.55 8.42 7.44 2cpsA17 LYS 44 HA -0.03 0.13 0.79 -0.75 4.32 4.46 2cpsA17 LYS 44 HB2 -0.03 -0.02 0.06 -0.04 1.87 1.84 2cpsA17 LYS 44 HB3 0.03 0.13 0.26 -0.04 1.79 2.17 2cpsA17 LYS 44 HG2 -0.16 -0.04 0.02 -0.04 1.46 1.24 2cpsA17 LYS 44 HG3 -0.38 -0.07 -0.03 -0.04 1.46 0.94 2cpsA17 LYS 44 HD2 -0.35 -0.05 -0.06 -0.04 1.69 1.18 2cpsA17 LYS 44 HD3 -0.30 0.03 -0.30 -0.04 1.68 1.07 2cpsA17 LYS 44 HE2 -0.11 -0.01 0.02 -0.04 2.99 2.85 2cpsA17 LYS 44 HE3 -0.08 0.06 0.06 -0.04 2.99 3.00 2cpsA17 PHE 45 H 0.11 0.37 0.23 -0.55 8.34 8.50 2cpsA17 PHE 45 HA -0.05 0.09 0.51 -0.75 4.62 4.42 2cpsA17 PHE 45 HB2 -0.08 0.09 0.14 -0.04 3.15 3.26 2cpsA17 PHE 45 HB3 -0.11 -0.22 -0.04 -0.04 3.06 2.65 2cpsA17 PHE 45 HD2 -0.04 -0.06 0.05 -0.04 7.28 7.19 2cpsA17 PHE 45 HE2 -0.02 0.01 0.00 -0.04 7.38 7.33 2cpsA17 PHE 45 HZ -0.02 0.01 -0.00 -0.04 7.32 7.27 2cpsA17 THR 46 H -0.04 0.23 0.09 -0.55 8.28 8.01 2cpsA17 THR 46 HA -1.10 -0.08 0.34 -0.75 4.39 2.80 2cpsA17 THR 46 HB 0.21 0.20 -0.05 -0.04 4.32 4.63 2cpsA17 THR 46 HG23 0.03 0.05 -0.40 -0.04 1.22 0.85 2cpsA17 SER 47 H -0.28 0.01 -0.38 -0.55 8.46 7.26 2cpsA17 SER 47 HA -0.16 -0.10 0.16 -0.75 4.49 3.64 2cpsA17 SER 47 HB2 -0.31 -0.05 -0.38 -0.04 3.95 3.16 2cpsA17 SER 47 HB3 -0.10 0.20 0.19 -0.04 3.93 4.18 2cpsA17 LYS 48 H 0.03 0.71 -0.40 -0.55 8.42 8.21 2cpsA17 LYS 48 HA 0.02 0.06 0.36 -0.75 4.32 4.02 2cpsA17 LYS 48 HB2 0.23 -0.14 0.21 -0.04 1.87 2.13 2cpsA17 LYS 48 HB3 0.09 -0.07 0.00 -0.04 1.79 1.77 2cpsA17 LYS 48 HG2 0.02 0.13 0.07 -0.04 1.46 1.65 2cpsA17 LYS 48 HG3 0.01 0.01 0.11 -0.04 1.46 1.54 2cpsA17 LYS 48 HD2 0.00 -0.04 0.03 -0.04 1.69 1.64 2cpsA17 LYS 48 HD3 0.02 -0.06 0.05 -0.04 1.68 1.65 2cpsA17 LYS 48 HE2 0.01 0.05 0.00 -0.04 2.99 3.02 2cpsA17 LYS 48 HE3 0.01 -0.07 0.02 -0.04 2.99 2.91 2cpsA17 ALA 49 H 0.11 0.06 -0.26 -0.55 8.40 7.77 2cpsA17 ALA 49 HA 0.00 0.25 0.86 -0.75 4.34 4.71 2cpsA17 ALA 49 HB3 0.06 0.00 0.09 -0.04 1.41 1.52 2cpsA17 SER 50 H -0.05 0.41 -0.41 -0.55 8.46 7.87 2cpsA17 SER 50 HA -0.08 0.09 0.16 -0.75 4.49 3.91 2cpsA17 SER 50 HB2 -0.18 0.23 0.12 -0.04 3.95 4.07 2cpsA17 SER 50 HB3 -0.17 -0.14 -0.32 -0.04 3.93 3.26