============================================================================= 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 20.198 16.240 -2.462 -99.200 -91.000 TYR 21 0.840 26.074 9.294 -1.863 -99.200 -91.000 TYR 24 0.840 29.051 5.411 -2.909 -99.200 -91.000 TRP 26 1.040 34.402 0.452 5.106 -99.200 -91.000 TRP6 26 1.020 35.692 -1.434 5.735 -99.200 -91.000 PHE 42 1.000 61.685 3.174 -4.414 -99.200 -91.000 PHE 45 1.000 64.291 -6.593 -3.683 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2cpsA14 ALA 1 HA 0.02 -0.10 0.14 -0.75 4.34 3.64 2cpsA14 ALA 1 HB3 0.01 0.00 0.08 -0.04 1.41 1.46 2cpsA14 GLU 2 H 0.02 0.06 -0.13 -0.55 8.60 8.01 2cpsA14 GLU 2 HA 0.01 0.01 0.39 -0.75 4.29 3.95 2cpsA14 GLU 2 HB2 0.01 0.32 0.14 -0.04 2.09 2.52 2cpsA14 GLU 2 HB3 0.01 -0.06 -0.10 -0.04 1.99 1.80 2cpsA14 GLU 2 HG2 0.01 -0.06 -0.28 -0.04 2.34 1.98 2cpsA14 GLU 2 HG3 0.01 -0.00 0.02 -0.04 2.34 2.32 2cpsA14 GLY 3 H 0.01 0.20 0.11 -0.55 8.43 8.21 2cpsA14 GLY 3 HA2 0.01 0.07 0.30 -0.51 4.01 3.88 2cpsA14 GLY 3 HA3 0.02 0.15 0.84 -0.51 4.01 4.50 2cpsA14 ASP 4 H 0.02 0.20 0.06 -0.55 8.40 8.13 2cpsA14 ASP 4 HA 0.01 0.18 0.93 -0.75 4.63 5.00 2cpsA14 ASP 4 HB2 0.01 -0.02 0.04 -0.04 2.71 2.69 2cpsA14 ASP 4 HB3 0.01 0.01 0.27 -0.04 2.70 2.95 2cpsA14 ASP 5 H 0.02 0.19 -0.14 -0.55 8.40 7.93 2cpsA14 ASP 5 HA 0.03 0.12 0.39 -0.75 4.63 4.41 2cpsA14 ASP 5 HB2 0.02 0.03 -0.17 -0.04 2.71 2.54 2cpsA14 ASP 5 HB3 0.02 0.16 0.39 -0.04 2.70 3.23 2cpsA14 PRO 6 HA 0.06 -0.14 0.48 -0.51 4.44 4.34 2cpsA14 PRO 6 HB2 0.06 0.07 0.06 -0.04 2.28 2.42 2cpsA14 PRO 6 HB3 0.04 0.12 0.08 -0.04 2.02 2.21 2cpsA14 PRO 6 HG2 0.05 0.07 -0.03 -0.04 2.03 2.09 2cpsA14 PRO 6 HG3 0.04 0.18 0.04 -0.04 2.03 2.25 2cpsA14 PRO 6 HD2 0.04 0.12 0.15 -0.04 3.68 3.96 2cpsA14 PRO 6 HD3 0.03 0.11 0.15 -0.04 3.65 3.90 2cpsA14 ALA 7 H 0.06 0.06 -0.59 -0.55 8.40 7.38 2cpsA14 ALA 7 HA 0.14 0.12 0.35 -0.75 4.34 4.19 2cpsA14 ALA 7 HB3 0.03 0.01 0.06 -0.04 1.41 1.47 2cpsA14 LYS 8 H 0.05 0.10 -0.04 -0.55 8.42 7.97 2cpsA14 LYS 8 HA 0.01 0.24 0.79 -0.75 4.32 4.61 2cpsA14 LYS 8 HB2 0.01 0.01 0.08 -0.04 1.87 1.93 2cpsA14 LYS 8 HB3 -0.01 0.05 0.04 -0.04 1.79 1.83 2cpsA14 LYS 8 HG2 -0.01 -0.13 -0.08 -0.04 1.46 1.20 2cpsA14 LYS 8 HG3 -0.01 0.04 0.00 -0.04 1.46 1.45 2cpsA14 LYS 8 HD2 -0.06 0.02 -0.02 -0.04 1.69 1.59 2cpsA14 LYS 8 HD3 -0.10 0.06 -0.04 -0.04 1.68 1.56 2cpsA14 LYS 8 HE2 -0.07 0.02 -0.04 -0.04 2.99 2.85 2cpsA14 LYS 8 HE3 -0.13 0.06 -0.10 -0.04 2.99 2.78 2cpsA14 ALA 9 H 0.05 0.15 0.04 -0.55 8.40 8.09 2cpsA14 ALA 9 HA 0.05 0.11 0.42 -0.75 4.34 4.16 2cpsA14 ALA 9 HB3 0.04 0.13 0.16 -0.04 1.41 1.69 2cpsA14 ALA 10 H 0.06 0.15 0.06 -0.55 8.40 8.13 2cpsA14 ALA 10 HA 0.04 0.04 0.33 -0.75 4.34 3.99 2cpsA14 ALA 10 HB3 0.04 0.07 0.08 -0.04 1.41 1.56 2cpsA14 PHE 11 H 0.19 0.07 -1.03 -0.55 8.34 7.02 2cpsA14 PHE 11 HA 0.01 0.02 0.39 -0.75 4.62 4.29 2cpsA14 PHE 11 HB2 0.01 0.26 -0.08 -0.04 3.15 3.29 2cpsA14 PHE 11 HB3 0.00 0.04 -0.01 -0.04 3.06 3.05 2cpsA14 PHE 11 HD2 -0.00 0.04 0.03 -0.04 7.28 7.31 2cpsA14 PHE 11 HE2 -0.03 -0.03 0.02 -0.04 7.38 7.30 2cpsA14 PHE 11 HZ -0.05 -0.03 0.01 -0.04 7.32 7.21 2cpsA14 ASN 12 H 0.15 0.64 -0.05 -0.55 8.53 8.73 2cpsA14 ASN 12 HA 0.12 0.05 0.60 -0.75 4.76 4.78 2cpsA14 ASN 12 HB2 0.07 0.22 0.24 -0.04 2.88 3.36 2cpsA14 ASN 12 HB3 0.05 -0.04 0.08 -0.04 2.79 2.85 2cpsA14 ASN 12 HD21 0.03 -0.01 0.00 -0.04 7.03 7.00 2cpsA14 ASN 12 HD22 0.02 -0.02 0.01 -0.04 7.74 7.70 2cpsA14 SER 13 H 0.06 0.47 -0.05 -0.55 8.46 8.39 2cpsA14 SER 13 HA 0.03 0.09 0.50 -0.75 4.49 4.35 2cpsA14 SER 13 HB2 0.03 -0.00 -0.01 -0.04 3.95 3.93 2cpsA14 SER 13 HB3 0.02 0.04 -0.09 -0.04 3.93 3.87 2cpsA14 LEU 14 H 0.02 0.48 -0.24 -0.55 8.37 8.08 2cpsA14 LEU 14 HA -0.00 0.06 0.45 -0.75 4.35 4.11 2cpsA14 LEU 14 HB2 -0.03 0.02 0.11 -0.04 1.64 1.70 2cpsA14 LEU 14 HB3 -0.10 0.08 0.10 -0.04 1.64 1.68 2cpsA14 LEU 14 HG -0.01 0.00 -0.00 -0.04 1.64 1.59 2cpsA14 LEU 14 HD13 0.04 -0.03 0.01 -0.04 0.93 0.91 2cpsA14 LEU 14 HD23 -0.12 -0.02 -0.14 -0.04 0.89 0.57 2cpsA14 GLN 15 H 0.03 0.29 -0.45 -0.55 8.47 7.78 2cpsA14 GLN 15 HA -0.00 -0.01 0.31 -0.75 4.36 3.91 2cpsA14 GLN 15 HB2 0.10 0.16 0.19 -0.04 2.15 2.57 2cpsA14 GLN 15 HB3 0.05 0.18 0.06 -0.04 2.02 2.26 2cpsA14 GLN 15 HG2 0.03 -0.04 -0.07 -0.04 2.40 2.27 2cpsA14 GLN 15 HG3 0.06 -0.04 0.07 -0.04 2.39 2.44 2cpsA14 GLN 15 HE21 0.02 -0.03 -0.03 -0.04 6.97 6.89 2cpsA14 GLN 15 HE22 0.02 -0.02 -0.01 -0.04 7.69 7.64 2cpsA14 ALA 16 H 0.01 0.26 -0.77 -0.55 8.40 7.35 2cpsA14 ALA 16 HA 0.01 0.08 0.58 -0.75 4.34 4.25 2cpsA14 ALA 16 HB3 0.01 0.03 0.10 -0.04 1.41 1.50 2cpsA14 SER 17 H 0.00 0.71 -0.61 -0.55 8.46 8.01 2cpsA14 SER 17 HA 0.00 0.04 0.58 -0.75 4.49 4.36 2cpsA14 SER 17 HB2 0.00 0.09 -0.26 -0.04 3.95 3.73 2cpsA14 SER 17 HB3 -0.00 -0.04 0.25 -0.04 3.93 4.10 2cpsA14 ALA 18 H 0.00 0.25 0.00 -0.55 8.40 8.11 2cpsA14 ALA 18 HA 0.03 0.17 0.73 -0.75 4.34 4.51 2cpsA14 ALA 18 HB3 -0.02 0.05 0.14 -0.04 1.41 1.54 2cpsA14 THR 19 H 0.00 0.24 -0.61 -0.55 8.28 7.36 2cpsA14 THR 19 HA 0.01 0.16 0.73 -0.75 4.39 4.53 2cpsA14 THR 19 HB -0.01 0.02 0.14 -0.04 4.32 4.43 2cpsA14 THR 19 HG23 0.00 0.00 -0.05 -0.04 1.22 1.13 2cpsA14 GLU 20 H -0.01 0.23 -0.20 -0.55 8.60 8.07 2cpsA14 GLU 20 HA -0.07 0.18 0.71 -0.75 4.29 4.36 2cpsA14 GLU 20 HB2 -0.06 0.08 0.09 -0.04 2.09 2.16 2cpsA14 GLU 20 HB3 -0.24 0.05 -0.03 -0.04 1.99 1.73 2cpsA14 GLU 20 HG2 -0.05 0.05 0.03 -0.04 2.34 2.33 2cpsA14 GLU 20 HG3 -0.04 -0.01 0.10 -0.04 2.34 2.35 2cpsA14 TYR 21 H -0.03 0.13 -0.27 -0.55 8.29 7.57 2cpsA14 TYR 21 HA -1.21 0.22 0.78 -0.75 4.56 3.59 2cpsA14 TYR 21 HB2 -0.21 0.06 0.05 -0.04 3.06 2.92 2cpsA14 TYR 21 HB3 -0.23 0.03 0.01 -0.04 2.98 2.75 2cpsA14 TYR 21 HD2 -0.23 -0.03 -0.00 -0.04 7.15 6.84 2cpsA14 TYR 21 HE2 -0.07 0.02 -0.03 -0.04 6.85 6.73 2cpsA14 ILE 22 H -0.01 0.09 -0.19 -0.55 8.25 7.59 2cpsA14 ILE 22 HA 0.08 0.16 0.58 -0.75 4.18 4.25 2cpsA14 ILE 22 HB 0.06 0.04 0.11 -0.04 1.89 2.06 2cpsA14 ILE 22 HG12 0.03 0.01 0.07 -0.04 1.49 1.56 2cpsA14 ILE 22 HG13 0.04 0.05 0.08 -0.04 1.21 1.33 2cpsA14 ILE 22 HG23 0.13 0.00 -0.03 -0.04 0.93 1.00 2cpsA14 ILE 22 HD13 0.04 0.00 0.03 -0.04 0.88 0.91 2cpsA14 GLY 23 H 0.06 0.20 -0.24 -0.55 8.43 7.90 2cpsA14 GLY 23 HA2 0.27 0.08 0.40 -0.51 4.01 4.25 2cpsA14 GLY 23 HA3 0.12 0.14 0.26 -0.51 4.01 4.01 2cpsA14 TYR 24 H 0.25 0.16 -0.98 -0.55 8.29 7.16 2cpsA14 TYR 24 HA 0.05 0.07 0.42 -0.75 4.56 4.35 2cpsA14 TYR 24 HB2 0.08 0.32 0.09 -0.04 3.06 3.51 2cpsA14 TYR 24 HB3 0.05 -0.02 -0.00 -0.04 2.98 2.96 2cpsA14 TYR 24 HD2 0.01 -0.11 -0.08 -0.04 7.15 6.93 2cpsA14 TYR 24 HE2 -0.19 -0.02 0.04 -0.04 6.85 6.64 2cpsA14 ALA 25 H 0.22 0.38 -0.22 -0.55 8.40 8.24 2cpsA14 ALA 25 HA 0.09 0.06 0.43 -0.75 4.34 4.17 2cpsA14 ALA 25 HB3 0.06 0.07 0.09 -0.04 1.41 1.59 2cpsA14 TRP 26 H 0.35 0.17 -0.55 -0.55 7.97 7.40 2cpsA14 TRP 26 HA 0.02 0.06 0.42 -0.75 4.62 4.37 2cpsA14 TRP 26 HB2 0.04 0.11 0.18 -0.04 3.23 3.52 2cpsA14 TRP 26 HB3 0.02 0.02 -0.03 -0.04 3.23 3.20 2cpsA14 TRP 26 HD1 0.03 0.03 -0.04 -0.04 7.22 7.20 2cpsA14 TRP 26 HE1 0.01 0.00 -0.02 -0.04 10.20 10.15 2cpsA14 TRP 26 HE3 0.01 -0.01 -0.02 -0.04 7.59 7.54 2cpsA14 TRP 26 HZ2 0.01 0.01 -0.01 -0.04 7.44 7.41 2cpsA14 TRP 26 HZ3 0.01 0.00 -0.00 -0.04 7.13 7.10 2cpsA14 TRP 26 HH2 0.01 0.01 -0.00 -0.04 7.19 7.16 2cpsA14 ALA 27 H 0.23 0.37 -0.14 -0.55 8.40 8.31 2cpsA14 ALA 27 HA 0.13 0.06 0.43 -0.75 4.34 4.20 2cpsA14 ALA 27 HB3 0.04 0.04 0.09 -0.04 1.41 1.54 2cpsA14 MET 28 H 0.07 0.45 -0.11 -0.55 8.47 8.33 2cpsA14 MET 28 HA 0.01 0.03 0.37 -0.75 4.52 4.18 2cpsA14 MET 28 HB2 0.04 0.12 0.16 -0.04 2.15 2.43 2cpsA14 MET 28 HB3 0.01 0.01 -0.05 -0.04 2.03 1.96 2cpsA14 MET 28 HG2 0.03 0.01 0.01 -0.04 2.63 2.64 2cpsA14 MET 28 HG3 0.01 -0.02 0.03 -0.04 2.56 2.54 2cpsA14 MET 28 HE3 -0.00 0.01 -0.00 -0.04 2.10 2.06 2cpsA14 VAL 29 H -0.00 0.44 -0.45 -0.55 8.24 7.67 2cpsA14 VAL 29 HA -0.06 -0.02 0.41 -0.75 4.13 3.70 2cpsA14 VAL 29 HB -0.15 0.30 0.22 -0.04 2.12 2.45 2cpsA14 VAL 29 HG13 -0.22 -0.04 -0.05 -0.04 0.97 0.63 2cpsA14 VAL 29 HG23 -0.22 -0.04 0.06 -0.04 0.95 0.71 2cpsA14 VAL 30 H 0.03 0.48 -0.22 -0.55 8.24 7.98 2cpsA14 VAL 30 HA 0.02 -0.01 0.40 -0.75 4.13 3.78 2cpsA14 VAL 30 HB 0.09 0.07 0.20 -0.04 2.12 2.44 2cpsA14 VAL 30 HG13 0.04 -0.04 -0.02 -0.04 0.97 0.91 2cpsA14 VAL 30 HG23 0.05 -0.02 0.08 -0.04 0.95 1.02 2cpsA14 VAL 31 H 0.01 0.45 -0.58 -0.55 8.24 7.57 2cpsA14 VAL 31 HA 0.01 0.07 0.68 -0.75 4.13 4.13 2cpsA14 VAL 31 HB 0.00 0.24 0.18 -0.04 2.12 2.51 2cpsA14 VAL 31 HG13 0.00 -0.03 0.01 -0.04 0.97 0.92 2cpsA14 VAL 31 HG23 0.01 -0.01 -0.02 -0.04 0.95 0.89 2cpsA14 ILE 32 H -0.01 0.47 -0.04 -0.55 8.25 8.11 2cpsA14 ILE 32 HA -0.01 0.06 0.66 -0.75 4.18 4.13 2cpsA14 ILE 32 HB -0.04 0.10 0.18 -0.04 1.89 2.10 2cpsA14 ILE 32 HG12 -0.01 -0.03 -0.03 -0.04 1.49 1.37 2cpsA14 ILE 32 HG13 -0.02 0.28 -0.01 -0.04 1.21 1.42 2cpsA14 ILE 32 HG23 -0.02 -0.02 -0.00 -0.04 0.93 0.84 2cpsA14 ILE 32 HD13 -0.03 -0.01 -0.06 -0.04 0.88 0.74 2cpsA14 VAL 33 H -0.02 0.58 0.02 -0.55 8.24 8.27 2cpsA14 VAL 33 HA -0.02 0.04 0.36 -0.75 4.13 3.76 2cpsA14 VAL 33 HB -0.00 0.12 0.06 -0.04 2.12 2.26 2cpsA14 VAL 33 HG13 -0.00 -0.01 0.01 -0.04 0.97 0.93 2cpsA14 VAL 33 HG23 -0.03 0.00 -0.01 -0.04 0.95 0.87 2cpsA14 GLY 34 H 0.00 0.21 -0.61 -0.55 8.43 7.48 2cpsA14 GLY 34 HA2 0.01 0.08 0.48 -0.51 4.01 4.07 2cpsA14 GLY 34 HA3 0.01 0.12 0.27 -0.51 4.01 3.90 2cpsA14 ALA 35 H 0.00 0.34 -0.04 -0.55 8.40 8.15 2cpsA14 ALA 35 HA 0.01 -0.00 0.38 -0.75 4.34 3.98 2cpsA14 ALA 35 HB3 0.00 0.04 0.13 -0.04 1.41 1.55 2cpsA14 THR 36 H 0.00 0.30 -0.82 -0.55 8.28 7.21 2cpsA14 THR 36 HA 0.01 0.01 0.46 -0.75 4.39 4.11 2cpsA14 THR 36 HB -0.00 0.31 0.11 -0.04 4.32 4.71 2cpsA14 THR 36 HG23 0.00 -0.02 -0.08 -0.04 1.22 1.08 2cpsA14 ILE 37 H 0.01 0.44 -0.03 -0.55 8.25 8.13 2cpsA14 ILE 37 HA 0.03 0.01 0.45 -0.75 4.18 3.91 2cpsA14 ILE 37 HB 0.02 0.12 0.20 -0.04 1.89 2.18 2cpsA14 ILE 37 HG12 0.02 -0.06 0.08 -0.04 1.49 1.49 2cpsA14 ILE 37 HG13 0.01 0.34 0.27 -0.04 1.21 1.79 2cpsA14 ILE 37 HG23 0.03 -0.02 -0.00 -0.04 0.93 0.89 2cpsA14 ILE 37 HD13 0.02 -0.02 0.01 -0.04 0.88 0.84 2cpsA14 GLY 38 H 0.03 0.40 -0.35 -0.55 8.43 7.96 2cpsA14 GLY 38 HA2 0.06 0.03 0.38 -0.51 4.01 3.97 2cpsA14 GLY 38 HA3 0.06 0.06 0.30 -0.51 4.01 3.93 2cpsA14 ILE 39 H 0.05 0.42 0.04 -0.55 8.25 8.21 2cpsA14 ILE 39 HA 0.09 0.01 0.37 -0.75 4.18 3.90 2cpsA14 ILE 39 HB 0.02 0.09 0.15 -0.04 1.89 2.10 2cpsA14 ILE 39 HG12 -0.04 -0.02 0.06 -0.04 1.49 1.46 2cpsA14 ILE 39 HG13 0.01 -0.07 0.13 -0.04 1.21 1.25 2cpsA14 ILE 39 HG23 -0.02 -0.01 -0.02 -0.04 0.93 0.84 2cpsA14 ILE 39 HD13 -0.00 0.01 0.05 -0.04 0.88 0.90 2cpsA14 LYS 40 H 0.05 0.49 -0.35 -0.55 8.42 8.05 2cpsA14 LYS 40 HA 0.05 0.01 0.40 -0.75 4.32 4.02 2cpsA14 LYS 40 HB2 0.03 0.31 0.17 -0.04 1.87 2.34 2cpsA14 LYS 40 HB3 0.04 0.05 0.10 -0.04 1.79 1.94 2cpsA14 LYS 40 HG2 0.02 -0.02 -0.02 -0.04 1.46 1.40 2cpsA14 LYS 40 HG3 0.03 -0.04 0.04 -0.04 1.46 1.45 2cpsA14 LYS 40 HD2 0.01 0.03 -0.02 -0.04 1.69 1.67 2cpsA14 LYS 40 HD3 0.01 -0.03 -0.01 -0.04 1.68 1.62 2cpsA14 LYS 40 HE2 0.01 -0.02 -0.00 -0.04 2.99 2.95 2cpsA14 LYS 40 HE3 0.02 -0.02 -0.01 -0.04 2.99 2.94 2cpsA14 LEU 41 H 0.08 0.67 -0.05 -0.55 8.37 8.52 2cpsA14 LEU 41 HA 0.08 -0.02 0.43 -0.75 4.35 4.09 2cpsA14 LEU 41 HB2 0.08 0.23 0.26 -0.04 1.64 2.17 2cpsA14 LEU 41 HB3 0.09 -0.13 0.07 -0.04 1.64 1.63 2cpsA14 LEU 41 HG 0.06 0.11 0.15 -0.04 1.64 1.92 2cpsA14 LEU 41 HD13 0.04 -0.03 -0.01 -0.04 0.93 0.89 2cpsA14 LEU 41 HD23 0.08 -0.03 0.07 -0.04 0.89 0.97 2cpsA14 PHE 42 H 0.22 0.46 -0.48 -0.55 8.34 7.98 2cpsA14 PHE 42 HA 0.07 -0.12 0.51 -0.75 4.62 4.33 2cpsA14 PHE 42 HB2 0.03 0.03 0.10 -0.04 3.15 3.26 2cpsA14 PHE 42 HB3 0.02 0.16 0.13 -0.04 3.06 3.34 2cpsA14 PHE 42 HD2 0.02 0.03 -0.14 -0.04 7.28 7.15 2cpsA14 PHE 42 HE2 0.02 0.05 -0.03 -0.04 7.38 7.38 2cpsA14 PHE 42 HZ 0.02 0.04 -0.06 -0.04 7.32 7.27 2cpsA14 LYS 43 H 0.20 0.52 -0.02 -0.55 8.42 8.56 2cpsA14 LYS 43 HA 0.16 0.02 0.35 -0.75 4.32 4.10 2cpsA14 LYS 43 HB2 0.07 0.18 0.15 -0.04 1.87 2.22 2cpsA14 LYS 43 HB3 0.05 -0.05 0.08 -0.04 1.79 1.83 2cpsA14 LYS 43 HG2 0.08 0.01 0.08 -0.04 1.46 1.59 2cpsA14 LYS 43 HG3 0.04 -0.04 0.03 -0.04 1.46 1.45 2cpsA14 LYS 43 HD2 0.02 -0.04 0.02 -0.04 1.69 1.65 2cpsA14 LYS 43 HD3 0.04 0.02 0.05 -0.04 1.68 1.76 2cpsA14 LYS 43 HE2 -0.01 -0.03 -0.00 -0.04 2.99 2.91 2cpsA14 LYS 43 HE3 0.01 0.02 -0.02 -0.04 2.99 2.96 2cpsA14 LYS 44 H 0.08 0.14 -0.83 -0.55 8.42 7.27 2cpsA14 LYS 44 HA -0.05 0.14 0.72 -0.75 4.32 4.38 2cpsA14 LYS 44 HB2 0.01 0.07 0.13 -0.04 1.87 2.04 2cpsA14 LYS 44 HB3 -0.13 -0.04 0.07 -0.04 1.79 1.65 2cpsA14 LYS 44 HG2 -0.14 -0.04 0.00 -0.04 1.46 1.24 2cpsA14 LYS 44 HG3 -0.06 0.02 -0.00 -0.04 1.46 1.38 2cpsA14 LYS 44 HD2 -0.00 0.03 -0.05 -0.04 1.69 1.63 2cpsA14 LYS 44 HD3 -0.00 -0.02 0.00 -0.04 1.68 1.62 2cpsA14 LYS 44 HE2 -0.01 -0.01 -0.02 -0.04 2.99 2.90 2cpsA14 LYS 44 HE3 -0.03 -0.03 -0.01 -0.04 2.99 2.89 2cpsA14 PHE 45 H 0.10 0.41 0.20 -0.55 8.34 8.50 2cpsA14 PHE 45 HA -0.05 0.12 0.66 -0.75 4.62 4.60 2cpsA14 PHE 45 HB2 -0.11 0.14 0.23 -0.04 3.15 3.37 2cpsA14 PHE 45 HB3 -0.13 -0.22 0.06 -0.04 3.06 2.73 2cpsA14 PHE 45 HD2 -0.05 -0.03 0.09 -0.04 7.28 7.26 2cpsA14 PHE 45 HE2 -0.02 -0.01 0.02 -0.04 7.38 7.33 2cpsA14 PHE 45 HZ -0.02 0.00 0.01 -0.04 7.32 7.27 2cpsA14 THR 46 H -0.06 0.20 0.20 -0.55 8.28 8.07 2cpsA14 THR 46 HA -0.72 -0.07 0.33 -0.75 4.39 3.18 2cpsA14 THR 46 HB 0.26 0.15 -0.03 -0.04 4.32 4.66 2cpsA14 THR 46 HG23 0.05 0.02 -0.57 -0.04 1.22 0.69 2cpsA14 SER 47 H -0.16 -0.10 -0.65 -0.55 8.46 7.00 2cpsA14 SER 47 HA -0.09 -0.11 0.23 -0.75 4.49 3.77 2cpsA14 SER 47 HB2 -0.16 -0.09 -0.16 -0.04 3.95 3.49 2cpsA14 SER 47 HB3 -0.03 0.31 0.17 -0.04 3.93 4.34 2cpsA14 LYS 48 H 0.12 0.09 -0.01 -0.55 8.42 8.06 2cpsA14 LYS 48 HA 0.04 0.13 0.30 -0.75 4.32 4.03 2cpsA14 LYS 48 HB2 0.22 -0.17 0.17 -0.04 1.87 2.05 2cpsA14 LYS 48 HB3 0.07 -0.06 -0.08 -0.04 1.79 1.68 2cpsA14 LYS 48 HG2 0.05 0.37 0.14 -0.04 1.46 1.97 2cpsA14 LYS 48 HG3 0.01 -0.08 0.09 -0.04 1.46 1.44 2cpsA14 LYS 48 HD2 -0.01 -0.07 0.01 -0.04 1.69 1.58 2cpsA14 LYS 48 HD3 0.02 -0.02 -0.01 -0.04 1.68 1.63 2cpsA14 LYS 48 HE2 -0.02 0.11 0.01 -0.04 2.99 3.04 2cpsA14 LYS 48 HE3 -0.00 -0.07 -0.01 -0.04 2.99 2.87 2cpsA14 ALA 49 H 0.05 -0.03 -0.15 -0.55 8.40 7.72 2cpsA14 ALA 49 HA 0.01 -0.07 0.29 -0.75 4.34 3.81 2cpsA14 ALA 49 HB3 0.00 0.05 0.01 -0.04 1.41 1.44 2cpsA14 SER 50 H 0.03 0.04 -0.07 -0.55 8.46 7.91 2cpsA14 SER 50 HA 0.02 0.18 0.17 -0.75 4.49 4.10 2cpsA14 SER 50 HB2 0.03 -0.04 0.05 -0.04 3.95 3.95 2cpsA14 SER 50 HB3 0.02 0.00 0.05 -0.04 3.93 3.96