============================================================================= 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 28.123 -22.415 1.943 -99.200 -91.000 TYR 21 0.840 23.364 -3.050 -1.849 -99.200 -91.000 TYR 24 0.840 29.988 -1.369 -4.826 -99.200 -91.000 TRP 26 1.040 37.304 -4.277 2.679 -99.200 -91.000 TRP6 26 1.020 39.574 -4.812 3.096 -99.200 -91.000 PHE 42 1.000 62.788 1.607 -4.196 -99.200 -91.000 PHE 45 1.000 59.285 -7.057 -4.414 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2cpsA15 ALA 1 HA -0.00 -0.10 0.22 -0.75 4.34 3.70 2cpsA15 ALA 1 HB3 -0.00 0.00 0.03 -0.04 1.41 1.40 2cpsA15 GLU 2 H -0.00 0.09 0.11 -0.55 8.60 8.25 2cpsA15 GLU 2 HA -0.00 -0.02 0.34 -0.75 4.29 3.85 2cpsA15 GLU 2 HB2 -0.00 -0.07 -0.29 -0.04 2.09 1.69 2cpsA15 GLU 2 HB3 -0.00 0.16 0.34 -0.04 1.99 2.44 2cpsA15 GLU 2 HG2 -0.00 -0.00 0.10 -0.04 2.34 2.39 2cpsA15 GLU 2 HG3 -0.00 -0.02 0.08 -0.04 2.34 2.36 2cpsA15 GLY 3 H -0.00 0.19 0.04 -0.55 8.43 8.11 2cpsA15 GLY 3 HA2 -0.00 0.05 0.30 -0.51 4.01 3.84 2cpsA15 GLY 3 HA3 -0.00 0.12 0.30 -0.51 4.01 3.92 2cpsA15 ASP 4 H 0.00 0.19 0.00 -0.55 8.40 8.05 2cpsA15 ASP 4 HA 0.00 0.16 0.65 -0.75 4.63 4.69 2cpsA15 ASP 4 HB2 0.00 0.01 -0.21 -0.04 2.71 2.47 2cpsA15 ASP 4 HB3 0.00 0.01 0.19 -0.04 2.70 2.85 2cpsA15 ASP 5 H 0.00 0.21 -0.16 -0.55 8.40 7.91 2cpsA15 ASP 5 HA 0.01 0.01 0.46 -0.75 4.63 4.35 2cpsA15 ASP 5 HB2 0.01 0.24 -0.20 -0.04 2.71 2.72 2cpsA15 ASP 5 HB3 0.00 0.02 0.07 -0.04 2.70 2.76 2cpsA15 PRO 6 HA -0.01 0.27 0.54 -0.51 4.44 4.74 2cpsA15 PRO 6 HB2 0.00 -0.08 0.09 -0.04 2.28 2.25 2cpsA15 PRO 6 HB3 -0.00 0.20 0.12 -0.04 2.02 2.30 2cpsA15 PRO 6 HG2 0.02 -0.36 0.18 -0.04 2.03 1.82 2cpsA15 PRO 6 HG3 0.01 0.20 0.11 -0.04 2.03 2.31 2cpsA15 PRO 6 HD2 0.02 0.02 0.23 -0.04 3.68 3.90 2cpsA15 PRO 6 HD3 0.01 0.24 0.12 -0.04 3.65 3.98 2cpsA15 ALA 7 H 0.01 0.08 -0.08 -0.55 8.40 7.86 2cpsA15 ALA 7 HA 0.01 0.01 0.27 -0.75 4.34 3.87 2cpsA15 ALA 7 HB3 -0.06 0.06 -0.10 -0.04 1.41 1.26 2cpsA15 LYS 8 H 0.02 -0.15 -0.53 -0.55 8.42 7.21 2cpsA15 LYS 8 HA 0.05 0.29 0.88 -0.75 4.32 4.78 2cpsA15 LYS 8 HB2 -0.01 0.13 -0.05 -0.04 1.87 1.90 2cpsA15 LYS 8 HB3 -0.00 0.02 -0.03 -0.04 1.79 1.74 2cpsA15 LYS 8 HG2 0.01 -0.06 -0.15 -0.04 1.46 1.22 2cpsA15 LYS 8 HG3 0.02 -0.01 -0.22 -0.04 1.46 1.21 2cpsA15 LYS 8 HD2 -0.00 0.01 -0.05 -0.04 1.69 1.61 2cpsA15 LYS 8 HD3 -0.00 0.03 -0.04 -0.04 1.68 1.63 2cpsA15 LYS 8 HE2 -0.01 0.03 -0.02 -0.04 2.99 2.95 2cpsA15 LYS 8 HE3 -0.01 0.04 -0.03 -0.04 2.99 2.95 2cpsA15 ALA 9 H 0.02 0.08 0.08 -0.55 8.40 8.04 2cpsA15 ALA 9 HA 0.02 0.17 0.38 -0.75 4.34 4.15 2cpsA15 ALA 9 HB3 0.01 0.02 0.12 -0.04 1.41 1.53 2cpsA15 ALA 10 H 0.04 0.05 -0.04 -0.55 8.40 7.90 2cpsA15 ALA 10 HA 0.02 0.13 0.37 -0.75 4.34 4.11 2cpsA15 ALA 10 HB3 0.05 0.03 0.03 -0.04 1.41 1.48 2cpsA15 PHE 11 H 0.19 -0.01 -0.45 -0.55 8.34 7.51 2cpsA15 PHE 11 HA -0.01 0.06 0.29 -0.75 4.62 4.20 2cpsA15 PHE 11 HB2 -0.01 -0.03 -0.13 -0.04 3.15 2.94 2cpsA15 PHE 11 HB3 -0.01 0.12 -0.07 -0.04 3.06 3.06 2cpsA15 PHE 11 HD2 -0.01 -0.03 -0.04 -0.04 7.28 7.16 2cpsA15 PHE 11 HE2 -0.00 0.00 0.00 -0.04 7.38 7.34 2cpsA15 PHE 11 HZ -0.00 0.01 0.01 -0.04 7.32 7.29 2cpsA15 ASN 12 H 0.10 0.42 -0.58 -0.55 8.53 7.93 2cpsA15 ASN 12 HA 0.02 0.03 0.54 -0.75 4.76 4.59 2cpsA15 ASN 12 HB2 0.05 0.04 0.09 -0.04 2.88 3.01 2cpsA15 ASN 12 HB3 0.02 0.15 0.21 -0.04 2.79 3.12 2cpsA15 ASN 12 HD21 0.00 0.02 -0.00 -0.04 7.03 7.01 2cpsA15 ASN 12 HD22 -0.03 -0.01 -0.00 -0.04 7.74 7.65 2cpsA15 SER 13 H -0.00 0.55 0.02 -0.55 8.46 8.48 2cpsA15 SER 13 HA -0.04 0.01 0.43 -0.75 4.49 4.13 2cpsA15 SER 13 HB2 -0.02 0.02 -0.01 -0.04 3.95 3.89 2cpsA15 SER 13 HB3 -0.02 -0.03 0.08 -0.04 3.93 3.92 2cpsA15 LEU 14 H -0.08 0.44 -0.38 -0.55 8.37 7.80 2cpsA15 LEU 14 HA -0.07 0.06 0.46 -0.75 4.35 4.04 2cpsA15 LEU 14 HB2 -0.13 -0.03 0.03 -0.04 1.64 1.47 2cpsA15 LEU 14 HB3 -0.30 0.19 0.09 -0.04 1.64 1.57 2cpsA15 LEU 14 HG -0.18 0.01 -0.19 -0.04 1.64 1.23 2cpsA15 LEU 14 HD13 -0.07 -0.01 0.07 -0.04 0.93 0.88 2cpsA15 LEU 14 HD23 -0.24 -0.01 -0.02 -0.04 0.89 0.58 2cpsA15 GLN 15 H -0.12 0.28 -0.31 -0.55 8.47 7.78 2cpsA15 GLN 15 HA -0.08 0.12 0.72 -0.75 4.36 4.37 2cpsA15 GLN 15 HB2 -0.12 0.03 0.09 -0.04 2.15 2.11 2cpsA15 GLN 15 HB3 -0.07 0.09 0.21 -0.04 2.02 2.21 2cpsA15 GLN 15 HG2 -0.04 -0.00 -0.21 -0.04 2.40 2.10 2cpsA15 GLN 15 HG3 -0.04 -0.05 0.01 -0.04 2.39 2.27 2cpsA15 GLN 15 HE21 -0.01 0.01 0.01 -0.04 6.97 6.95 2cpsA15 GLN 15 HE22 0.01 -0.00 -0.00 -0.04 7.69 7.66 2cpsA15 ALA 16 H -0.06 0.75 0.13 -0.55 8.40 8.67 2cpsA15 ALA 16 HA -0.05 0.00 0.29 -0.75 4.34 3.83 2cpsA15 ALA 16 HB3 -0.06 0.06 0.04 -0.04 1.41 1.41 2cpsA15 SER 17 H -0.04 0.18 -0.93 -0.55 8.46 7.12 2cpsA15 SER 17 HA -0.02 0.03 0.36 -0.75 4.49 4.10 2cpsA15 SER 17 HB2 -0.02 0.16 0.02 -0.04 3.95 4.07 2cpsA15 SER 17 HB3 0.00 -0.05 -0.02 -0.04 3.93 3.83 2cpsA15 ALA 18 H -0.01 0.35 -0.11 -0.55 8.40 8.09 2cpsA15 ALA 18 HA 0.06 0.05 0.45 -0.75 4.34 4.14 2cpsA15 ALA 18 HB3 0.01 0.03 0.14 -0.04 1.41 1.54 2cpsA15 THR 19 H 0.01 0.38 -0.34 -0.55 8.28 7.78 2cpsA15 THR 19 HA 0.07 0.08 0.76 -0.75 4.39 4.55 2cpsA15 THR 19 HB 0.02 0.03 0.03 -0.04 4.32 4.36 2cpsA15 THR 19 HG23 -0.03 0.07 -0.04 -0.04 1.22 1.18 2cpsA15 GLU 20 H 0.05 0.44 -0.71 -0.55 8.60 7.83 2cpsA15 GLU 20 HA -0.08 0.07 0.67 -0.75 4.29 4.19 2cpsA15 GLU 20 HB2 -0.04 0.13 0.31 -0.04 2.09 2.44 2cpsA15 GLU 20 HB3 -0.12 -0.01 0.07 -0.04 1.99 1.88 2cpsA15 GLU 20 HG2 -0.16 -0.07 0.11 -0.04 2.34 2.17 2cpsA15 GLU 20 HG3 -0.10 -0.01 0.01 -0.04 2.34 2.19 2cpsA15 TYR 21 H 0.20 0.21 -0.07 -0.55 8.29 8.08 2cpsA15 TYR 21 HA 0.24 0.17 0.66 -0.75 4.56 4.88 2cpsA15 TYR 21 HB2 0.06 0.06 0.13 -0.04 3.06 3.27 2cpsA15 TYR 21 HB3 0.08 0.01 0.02 -0.04 2.98 3.04 2cpsA15 TYR 21 HD2 0.05 0.03 0.06 -0.04 7.15 7.24 2cpsA15 TYR 21 HE2 0.02 0.00 0.01 -0.04 6.85 6.84 2cpsA15 ILE 22 H 0.17 0.05 -0.25 -0.55 8.25 7.67 2cpsA15 ILE 22 HA 0.17 0.17 0.64 -0.75 4.18 4.41 2cpsA15 ILE 22 HB 0.12 0.01 0.12 -0.04 1.89 2.09 2cpsA15 ILE 22 HG12 0.09 0.04 0.02 -0.04 1.49 1.61 2cpsA15 ILE 22 HG13 0.10 0.03 0.01 -0.04 1.21 1.30 2cpsA15 ILE 22 HG23 0.16 0.01 -0.11 -0.04 0.93 0.94 2cpsA15 ILE 22 HD13 0.14 0.01 -0.09 -0.04 0.88 0.89 2cpsA15 GLY 23 H 0.07 0.40 -0.10 -0.55 8.43 8.25 2cpsA15 GLY 23 HA2 0.14 0.01 0.34 -0.51 4.01 3.99 2cpsA15 GLY 23 HA3 -0.05 0.17 0.31 -0.51 4.01 3.93 2cpsA15 TYR 24 H 0.13 0.19 -0.86 -0.55 8.29 7.20 2cpsA15 TYR 24 HA 0.07 0.00 0.37 -0.75 4.56 4.25 2cpsA15 TYR 24 HB2 0.06 0.18 -0.02 -0.04 3.06 3.24 2cpsA15 TYR 24 HB3 0.05 -0.02 -0.01 -0.04 2.98 2.95 2cpsA15 TYR 24 HD2 0.01 0.01 0.05 -0.04 7.15 7.19 2cpsA15 TYR 24 HE2 -0.09 0.01 0.03 -0.04 6.85 6.75 2cpsA15 ALA 25 H 0.21 0.96 -0.20 -0.55 8.40 8.83 2cpsA15 ALA 25 HA 0.09 0.05 0.47 -0.75 4.34 4.19 2cpsA15 ALA 25 HB3 0.07 0.02 0.10 -0.04 1.41 1.55 2cpsA15 TRP 26 H 0.30 0.59 -0.46 -0.55 7.97 7.86 2cpsA15 TRP 26 HA 0.02 0.12 0.74 -0.75 4.62 4.73 2cpsA15 TRP 26 HB2 -0.01 0.33 0.24 -0.04 3.23 3.74 2cpsA15 TRP 26 HB3 -0.01 -0.03 -0.02 -0.04 3.23 3.14 2cpsA15 TRP 26 HD1 0.01 -0.00 -0.10 -0.04 7.22 7.09 2cpsA15 TRP 26 HE1 0.01 0.01 -0.04 -0.04 10.20 10.13 2cpsA15 TRP 26 HE3 0.00 -0.05 -0.06 -0.04 7.59 7.45 2cpsA15 TRP 26 HZ2 0.01 0.01 -0.02 -0.04 7.44 7.40 2cpsA15 TRP 26 HZ3 0.01 0.00 -0.04 -0.04 7.13 7.06 2cpsA15 TRP 26 HH2 0.01 0.01 -0.02 -0.04 7.19 7.15 2cpsA15 ALA 27 H 0.22 0.34 0.09 -0.55 8.40 8.51 2cpsA15 ALA 27 HA 0.14 0.03 0.35 -0.75 4.34 4.11 2cpsA15 ALA 27 HB3 0.10 0.05 0.10 -0.04 1.41 1.61 2cpsA15 MET 28 H 0.09 0.17 -0.79 -0.55 8.47 7.40 2cpsA15 MET 28 HA 0.04 0.10 0.54 -0.75 4.52 4.45 2cpsA15 MET 28 HB2 0.04 0.08 0.02 -0.04 2.15 2.25 2cpsA15 MET 28 HB3 -0.00 0.02 -0.07 -0.04 2.03 1.94 2cpsA15 MET 28 HG2 0.06 0.03 -0.01 -0.04 2.63 2.66 2cpsA15 MET 28 HG3 0.03 0.02 0.00 -0.04 2.56 2.57 2cpsA15 MET 28 HE3 0.03 0.01 -0.02 -0.04 2.10 2.08 2cpsA15 VAL 29 H -0.04 0.30 -0.07 -0.55 8.24 7.89 2cpsA15 VAL 29 HA -0.08 0.04 0.48 -0.75 4.13 3.82 2cpsA15 VAL 29 HB -0.35 0.09 0.21 -0.04 2.12 2.04 2cpsA15 VAL 29 HG13 -0.28 -0.02 0.02 -0.04 0.97 0.66 2cpsA15 VAL 29 HG23 -0.26 0.06 0.15 -0.04 0.95 0.87 2cpsA15 VAL 30 H 0.06 0.54 -0.35 -0.55 8.24 7.94 2cpsA15 VAL 30 HA 0.08 0.05 0.48 -0.75 4.13 3.97 2cpsA15 VAL 30 HB 0.11 0.15 0.06 -0.04 2.12 2.40 2cpsA15 VAL 30 HG13 0.09 -0.01 -0.05 -0.04 0.97 0.96 2cpsA15 VAL 30 HG23 0.30 0.03 -0.09 -0.04 0.95 1.14 2cpsA15 VAL 31 H 0.04 0.35 -0.30 -0.55 8.24 7.78 2cpsA15 VAL 31 HA 0.03 0.06 0.55 -0.75 4.13 4.01 2cpsA15 VAL 31 HB 0.02 0.15 0.19 -0.04 2.12 2.45 2cpsA15 VAL 31 HG13 0.01 -0.02 0.05 -0.04 0.97 0.98 2cpsA15 VAL 31 HG23 0.04 0.03 0.09 -0.04 0.95 1.06 2cpsA15 ILE 32 H 0.00 0.22 -0.36 -0.55 8.25 7.56 2cpsA15 ILE 32 HA -0.00 0.15 0.72 -0.75 4.18 4.29 2cpsA15 ILE 32 HB -0.03 0.03 0.15 -0.04 1.89 2.00 2cpsA15 ILE 32 HG12 -0.01 -0.02 -0.02 -0.04 1.49 1.40 2cpsA15 ILE 32 HG13 -0.01 0.24 0.05 -0.04 1.21 1.45 2cpsA15 ILE 32 HG23 -0.02 -0.01 -0.04 -0.04 0.93 0.82 2cpsA15 ILE 32 HD13 -0.02 -0.02 -0.05 -0.04 0.88 0.74 2cpsA15 VAL 33 H -0.01 0.56 0.04 -0.55 8.24 8.28 2cpsA15 VAL 33 HA -0.00 0.10 0.60 -0.75 4.13 4.07 2cpsA15 VAL 33 HB -0.00 0.15 0.20 -0.04 2.12 2.43 2cpsA15 VAL 33 HG13 0.02 -0.03 0.02 -0.04 0.97 0.93 2cpsA15 VAL 33 HG23 -0.06 -0.04 0.05 -0.04 0.95 0.86 2cpsA15 GLY 34 H 0.02 0.32 -0.27 -0.55 8.43 7.96 2cpsA15 GLY 34 HA2 0.04 0.00 0.45 -0.51 4.01 3.99 2cpsA15 GLY 34 HA3 0.03 0.22 0.34 -0.51 4.01 4.09 2cpsA15 ALA 35 H 0.01 0.29 -0.33 -0.55 8.40 7.82 2cpsA15 ALA 35 HA 0.01 0.03 0.31 -0.75 4.34 3.93 2cpsA15 ALA 35 HB3 0.00 0.06 0.05 -0.04 1.41 1.48 2cpsA15 THR 36 H 0.01 0.17 -0.96 -0.55 8.28 6.96 2cpsA15 THR 36 HA 0.02 0.08 0.62 -0.75 4.39 4.36 2cpsA15 THR 36 HB 0.02 0.27 0.20 -0.04 4.32 4.76 2cpsA15 THR 36 HG23 0.02 -0.03 -0.05 -0.04 1.22 1.12 2cpsA15 ILE 37 H 0.03 0.53 0.18 -0.55 8.25 8.44 2cpsA15 ILE 37 HA 0.05 -0.02 0.37 -0.75 4.18 3.83 2cpsA15 ILE 37 HB 0.05 0.08 0.15 -0.04 1.89 2.12 2cpsA15 ILE 37 HG12 0.05 -0.04 0.05 -0.04 1.49 1.51 2cpsA15 ILE 37 HG13 0.04 0.25 0.13 -0.04 1.21 1.58 2cpsA15 ILE 37 HG23 0.06 -0.01 -0.03 -0.04 0.93 0.91 2cpsA15 ILE 37 HD13 0.06 -0.02 -0.04 -0.04 0.88 0.85 2cpsA15 GLY 38 H 0.03 0.54 -0.56 -0.55 8.43 7.89 2cpsA15 GLY 38 HA2 0.04 0.01 0.34 -0.51 4.01 3.88 2cpsA15 GLY 38 HA3 0.02 0.08 0.21 -0.51 4.01 3.81 2cpsA15 ILE 39 H 0.04 0.36 -0.14 -0.55 8.25 7.95 2cpsA15 ILE 39 HA 0.06 0.05 0.51 -0.75 4.18 4.05 2cpsA15 ILE 39 HB 0.04 0.11 0.25 -0.04 1.89 2.24 2cpsA15 ILE 39 HG12 -0.01 -0.03 0.06 -0.04 1.49 1.47 2cpsA15 ILE 39 HG13 0.00 -0.04 0.07 -0.04 1.21 1.20 2cpsA15 ILE 39 HG23 0.05 -0.02 -0.07 -0.04 0.93 0.85 2cpsA15 ILE 39 HD13 0.00 0.09 0.14 -0.04 0.88 1.07 2cpsA15 LYS 40 H 0.06 0.55 0.04 -0.55 8.42 8.53 2cpsA15 LYS 40 HA 0.08 -0.01 0.34 -0.75 4.32 3.98 2cpsA15 LYS 40 HB2 0.05 0.07 0.06 -0.04 1.87 2.02 2cpsA15 LYS 40 HB3 0.07 0.04 -0.07 -0.04 1.79 1.79 2cpsA15 LYS 40 HG2 0.04 0.00 -0.01 -0.04 1.46 1.45 2cpsA15 LYS 40 HG3 0.05 -0.02 0.06 -0.04 1.46 1.51 2cpsA15 LYS 40 HD2 0.03 0.00 -0.03 -0.04 1.69 1.65 2cpsA15 LYS 40 HD3 0.03 0.00 -0.00 -0.04 1.68 1.67 2cpsA15 LYS 40 HE2 0.04 -0.00 -0.02 -0.04 2.99 2.98 2cpsA15 LYS 40 HE3 0.05 -0.06 0.03 -0.04 2.99 2.97 2cpsA15 LEU 41 H 0.11 0.51 -0.60 -0.55 8.37 7.85 2cpsA15 LEU 41 HA 0.21 -0.03 0.41 -0.75 4.35 4.18 2cpsA15 LEU 41 HB2 0.11 0.31 0.18 -0.04 1.64 2.20 2cpsA15 LEU 41 HB3 0.15 -0.09 0.01 -0.04 1.64 1.67 2cpsA15 LEU 41 HG 0.11 0.14 0.06 -0.04 1.64 1.91 2cpsA15 LEU 41 HD13 0.07 -0.03 -0.04 -0.04 0.93 0.89 2cpsA15 LEU 41 HD23 0.29 -0.04 0.04 -0.04 0.89 1.14 2cpsA15 PHE 42 H 0.25 0.52 -0.16 -0.55 8.34 8.39 2cpsA15 PHE 42 HA 0.09 0.00 0.46 -0.75 4.62 4.42 2cpsA15 PHE 42 HB2 0.02 0.04 0.19 -0.04 3.15 3.35 2cpsA15 PHE 42 HB3 0.03 0.09 0.22 -0.04 3.06 3.37 2cpsA15 PHE 42 HD2 0.02 0.00 -0.06 -0.04 7.28 7.20 2cpsA15 PHE 42 HE2 0.01 -0.00 -0.04 -0.04 7.38 7.31 2cpsA15 PHE 42 HZ 0.02 0.00 -0.03 -0.04 7.32 7.27 2cpsA15 LYS 43 H 0.22 0.42 -0.03 -0.55 8.42 8.47 2cpsA15 LYS 43 HA -0.00 0.02 0.31 -0.75 4.32 3.89 2cpsA15 LYS 43 HB2 0.08 0.13 0.09 -0.04 1.87 2.12 2cpsA15 LYS 43 HB3 0.04 -0.01 0.04 -0.04 1.79 1.82 2cpsA15 LYS 43 HG2 0.22 -0.04 0.03 -0.04 1.46 1.63 2cpsA15 LYS 43 HG3 0.11 -0.02 -0.04 -0.04 1.46 1.47 2cpsA15 LYS 43 HD2 0.06 -0.01 0.00 -0.04 1.69 1.70 2cpsA15 LYS 43 HD3 0.07 0.01 0.03 -0.04 1.68 1.75 2cpsA15 LYS 43 HE2 0.07 -0.02 -0.01 -0.04 2.99 2.99 2cpsA15 LYS 43 HE3 0.09 0.00 -0.01 -0.04 2.99 3.03 2cpsA15 LYS 44 H 0.06 0.25 -0.87 -0.55 8.42 7.30 2cpsA15 LYS 44 HA -0.05 0.12 0.70 -0.75 4.32 4.34 2cpsA15 LYS 44 HB2 -0.02 -0.02 0.05 -0.04 1.87 1.84 2cpsA15 LYS 44 HB3 0.06 0.17 0.20 -0.04 1.79 2.17 2cpsA15 LYS 44 HG2 -0.15 -0.03 0.01 -0.04 1.46 1.26 2cpsA15 LYS 44 HG3 -0.33 0.01 -0.01 -0.04 1.46 1.09 2cpsA15 LYS 44 HD2 -0.24 -0.01 -0.09 -0.04 1.69 1.31 2cpsA15 LYS 44 HD3 -0.20 -0.08 -0.38 -0.04 1.68 0.99 2cpsA15 LYS 44 HE2 -0.09 0.01 -0.03 -0.04 2.99 2.84 2cpsA15 LYS 44 HE3 -0.07 0.03 0.04 -0.04 2.99 2.95 2cpsA15 PHE 45 H 0.19 0.62 0.25 -0.55 8.34 8.85 2cpsA15 PHE 45 HA -0.05 -0.02 0.41 -0.75 4.62 4.20 2cpsA15 PHE 45 HB2 -0.06 0.17 0.22 -0.04 3.15 3.45 2cpsA15 PHE 45 HB3 -0.06 -0.03 0.03 -0.04 3.06 2.96 2cpsA15 PHE 45 HD2 -0.00 0.14 0.13 -0.04 7.28 7.50 2cpsA15 PHE 45 HE2 0.01 -0.02 0.03 -0.04 7.38 7.36 2cpsA15 PHE 45 HZ 0.01 -0.02 0.01 -0.04 7.32 7.28 2cpsA15 THR 46 H -0.15 0.48 -0.60 -0.55 8.28 7.46 2cpsA15 THR 46 HA -0.15 0.06 0.64 -0.75 4.39 4.18 2cpsA15 THR 46 HB -0.40 -0.07 0.04 -0.04 4.32 3.84 2cpsA15 THR 46 HG23 -1.39 -0.08 -0.05 -0.04 1.22 -0.34 2cpsA15 SER 47 H -0.10 0.43 -0.22 -0.55 8.46 8.02 2cpsA15 SER 47 HA -0.06 0.06 0.62 -0.75 4.49 4.36 2cpsA15 SER 47 HB2 -0.06 0.11 0.34 -0.04 3.95 4.29 2cpsA15 SER 47 HB3 -0.05 -0.09 0.05 -0.04 3.93 3.80 2cpsA15 LYS 48 H -0.08 0.44 -0.10 -0.55 8.42 8.12 2cpsA15 LYS 48 HA -0.07 -0.01 0.29 -0.75 4.32 3.77 2cpsA15 LYS 48 HB2 -0.08 0.14 0.07 -0.04 1.87 1.96 2cpsA15 LYS 48 HB3 -0.07 -0.04 -0.12 -0.04 1.79 1.52 2cpsA15 LYS 48 HG2 -0.17 0.02 -0.06 -0.04 1.46 1.21 2cpsA15 LYS 48 HG3 -0.27 -0.04 -0.03 -0.04 1.46 1.08 2cpsA15 LYS 48 HD2 -0.09 0.03 -0.05 -0.04 1.69 1.54 2cpsA15 LYS 48 HD3 -0.13 -0.03 -0.04 -0.04 1.68 1.45 2cpsA15 LYS 48 HE2 -0.13 0.02 -0.03 -0.04 2.99 2.81 2cpsA15 LYS 48 HE3 -0.10 -0.03 -0.03 -0.04 2.99 2.79 2cpsA15 ALA 49 H -0.04 0.14 -0.28 -0.55 8.40 7.67 2cpsA15 ALA 49 HA -0.02 -0.04 0.27 -0.75 4.34 3.81 2cpsA15 ALA 49 HB3 -0.02 0.03 -0.02 -0.04 1.41 1.36 2cpsA15 SER 50 H -0.01 0.24 -0.09 -0.55 8.46 8.06 2cpsA15 SER 50 HA -0.01 0.10 0.20 -0.75 4.49 4.03 2cpsA15 SER 50 HB2 -0.02 0.38 -0.35 -0.04 3.95 3.91 2cpsA15 SER 50 HB3 -0.02 -0.06 -0.15 -0.04 3.93 3.65