============================================================================= 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 18.160 -6.438 18.008 -99.200 -91.000 TYR 21 0.840 23.137 4.366 3.617 -99.200 -91.000 TYR 24 0.840 27.890 1.111 -1.639 -99.200 -91.000 TRP 26 1.040 36.091 -1.809 4.683 -99.200 -91.000 TRP6 26 1.020 38.396 -2.328 4.877 -99.200 -91.000 PHE 42 1.000 62.275 3.598 -4.189 -99.200 -91.000 PHE 45 1.000 61.728 -3.936 -4.964 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2cpsA3 ALA 1 HA -0.01 0.01 0.20 -0.75 4.34 3.79 2cpsA3 ALA 1 HB3 -0.01 -0.04 -0.01 -0.04 1.41 1.31 2cpsA3 GLU 2 H -0.01 0.00 -0.02 -0.55 8.60 8.02 2cpsA3 GLU 2 HA -0.02 0.03 0.31 -0.75 4.29 3.86 2cpsA3 GLU 2 HB2 -0.01 -0.03 0.21 -0.04 2.09 2.22 2cpsA3 GLU 2 HB3 -0.01 0.26 0.25 -0.04 1.99 2.45 2cpsA3 GLU 2 HG2 -0.01 0.02 -0.34 -0.04 2.34 1.97 2cpsA3 GLU 2 HG3 -0.01 -0.04 -0.27 -0.04 2.34 1.97 2cpsA3 GLY 3 H -0.02 0.09 0.09 -0.55 8.43 8.04 2cpsA3 GLY 3 HA2 -0.03 -0.10 0.42 -0.51 4.01 3.79 2cpsA3 GLY 3 HA3 -0.03 0.11 0.37 -0.51 4.01 3.96 2cpsA3 ASP 4 H -0.01 -0.02 0.13 -0.55 8.40 7.95 2cpsA3 ASP 4 HA -0.01 0.28 0.82 -0.75 4.63 4.96 2cpsA3 ASP 4 HB2 -0.01 -0.06 0.13 -0.04 2.71 2.73 2cpsA3 ASP 4 HB3 -0.01 0.00 0.04 -0.04 2.70 2.70 2cpsA3 ASP 5 H -0.01 -0.02 0.17 -0.55 8.40 7.99 2cpsA3 ASP 5 HA -0.00 0.15 0.41 -0.75 4.63 4.43 2cpsA3 ASP 5 HB2 -0.00 0.02 0.19 -0.04 2.71 2.88 2cpsA3 ASP 5 HB3 -0.00 -0.11 0.06 -0.04 2.70 2.61 2cpsA3 PRO 6 HA 0.01 0.22 0.52 -0.51 4.44 4.68 2cpsA3 PRO 6 HB2 0.01 -0.02 0.16 -0.04 2.28 2.39 2cpsA3 PRO 6 HB3 0.01 0.12 0.13 -0.04 2.02 2.24 2cpsA3 PRO 6 HG2 0.01 0.02 0.02 -0.04 2.03 2.04 2cpsA3 PRO 6 HG3 0.01 0.09 0.09 -0.04 2.03 2.17 2cpsA3 PRO 6 HD2 0.01 0.06 0.18 -0.04 3.68 3.88 2cpsA3 PRO 6 HD3 0.00 0.18 0.23 -0.04 3.65 4.02 2cpsA3 ALA 7 H 0.01 0.12 -0.61 -0.55 8.40 7.37 2cpsA3 ALA 7 HA 0.03 0.07 0.35 -0.75 4.34 4.04 2cpsA3 ALA 7 HB3 0.02 0.03 0.02 -0.04 1.41 1.44 2cpsA3 LYS 8 H 0.01 0.19 -0.60 -0.55 8.42 7.46 2cpsA3 LYS 8 HA 0.03 0.02 0.27 -0.75 4.32 3.89 2cpsA3 LYS 8 HB2 0.01 0.06 -0.02 -0.04 1.87 1.87 2cpsA3 LYS 8 HB3 0.02 0.03 -0.04 -0.04 1.79 1.75 2cpsA3 LYS 8 HG2 -0.04 -0.01 -0.02 -0.04 1.46 1.36 2cpsA3 LYS 8 HG3 -0.04 0.09 -0.02 -0.04 1.46 1.45 2cpsA3 LYS 8 HD2 -0.14 -0.06 -0.05 -0.04 1.69 1.40 2cpsA3 LYS 8 HD3 -0.14 0.04 -0.03 -0.04 1.68 1.51 2cpsA3 LYS 8 HE2 0.02 -0.10 0.08 -0.04 2.99 2.95 2cpsA3 LYS 8 HE3 -0.26 0.02 -0.02 -0.04 2.99 2.69 2cpsA3 ALA 9 H 0.04 0.58 -0.53 -0.55 8.40 7.94 2cpsA3 ALA 9 HA 0.04 0.05 0.34 -0.75 4.34 4.02 2cpsA3 ALA 9 HB3 0.03 0.00 0.10 -0.04 1.41 1.50 2cpsA3 ALA 10 H 0.05 0.21 0.01 -0.55 8.40 8.13 2cpsA3 ALA 10 HA 0.03 0.05 0.37 -0.75 4.34 4.04 2cpsA3 ALA 10 HB3 0.05 0.03 0.08 -0.04 1.41 1.53 2cpsA3 PHE 11 H 0.19 0.29 -0.27 -0.55 8.34 8.01 2cpsA3 PHE 11 HA 0.01 0.02 0.38 -0.75 4.62 4.28 2cpsA3 PHE 11 HB2 0.01 -0.01 0.05 -0.04 3.15 3.16 2cpsA3 PHE 11 HB3 0.01 0.13 0.05 -0.04 3.06 3.20 2cpsA3 PHE 11 HD2 0.01 0.01 -0.12 -0.04 7.28 7.14 2cpsA3 PHE 11 HE2 0.01 0.01 -0.01 -0.04 7.38 7.34 2cpsA3 PHE 11 HZ 0.01 0.01 -0.01 -0.04 7.32 7.29 2cpsA3 ASN 12 H 0.16 0.68 -0.18 -0.55 8.53 8.65 2cpsA3 ASN 12 HA 0.13 -0.03 0.53 -0.75 4.76 4.64 2cpsA3 ASN 12 HB2 0.09 0.16 0.13 -0.04 2.88 3.22 2cpsA3 ASN 12 HB3 0.06 0.05 0.04 -0.04 2.79 2.90 2cpsA3 ASN 12 HD21 0.05 0.01 -0.02 -0.04 7.03 7.03 2cpsA3 ASN 12 HD22 0.04 -0.01 -0.00 -0.04 7.74 7.72 2cpsA3 SER 13 H 0.04 0.48 -0.26 -0.55 8.46 8.17 2cpsA3 SER 13 HA 0.02 0.05 0.37 -0.75 4.49 4.17 2cpsA3 SER 13 HB2 0.00 0.02 -0.03 -0.04 3.95 3.91 2cpsA3 SER 13 HB3 0.02 -0.05 0.06 -0.04 3.93 3.91 2cpsA3 LEU 14 H -0.05 0.31 -0.40 -0.55 8.37 7.68 2cpsA3 LEU 14 HA -0.04 0.16 0.60 -0.75 4.35 4.32 2cpsA3 LEU 14 HB2 -0.23 0.03 0.03 -0.04 1.64 1.43 2cpsA3 LEU 14 HB3 -0.11 -0.02 0.03 -0.04 1.64 1.50 2cpsA3 LEU 14 HG -0.15 0.22 0.15 -0.04 1.64 1.82 2cpsA3 LEU 14 HD13 -0.24 -0.03 -0.03 -0.04 0.93 0.59 2cpsA3 LEU 14 HD23 -0.04 -0.03 -0.17 -0.04 0.89 0.61 2cpsA3 GLN 15 H -0.07 0.36 0.01 -0.55 8.47 8.23 2cpsA3 GLN 15 HA -0.02 0.06 0.53 -0.75 4.36 4.18 2cpsA3 GLN 15 HB2 -0.01 0.03 0.14 -0.04 2.15 2.27 2cpsA3 GLN 15 HB3 0.05 0.06 0.13 -0.04 2.02 2.23 2cpsA3 GLN 15 HG2 0.02 -0.03 0.01 -0.04 2.40 2.36 2cpsA3 GLN 15 HG3 0.03 -0.02 0.07 -0.04 2.39 2.44 2cpsA3 GLN 15 HE21 0.04 -0.02 0.00 -0.04 6.97 6.95 2cpsA3 GLN 15 HE22 0.05 0.01 -0.01 -0.04 7.69 7.70 2cpsA3 ALA 16 H 0.01 0.46 -0.24 -0.55 8.40 8.08 2cpsA3 ALA 16 HA 0.00 0.09 0.68 -0.75 4.34 4.36 2cpsA3 ALA 16 HB3 0.01 -0.00 0.12 -0.04 1.41 1.50 2cpsA3 SER 17 H 0.00 0.18 -0.88 -0.55 8.46 7.22 2cpsA3 SER 17 HA 0.01 0.05 0.54 -0.75 4.49 4.33 2cpsA3 SER 17 HB2 0.02 0.03 -0.20 -0.04 3.95 3.75 2cpsA3 SER 17 HB3 0.03 0.14 0.17 -0.04 3.93 4.23 2cpsA3 ALA 18 H 0.02 0.11 -0.07 -0.55 8.40 7.91 2cpsA3 ALA 18 HA 0.06 0.23 0.91 -0.75 4.34 4.78 2cpsA3 ALA 18 HB3 0.01 0.03 0.13 -0.04 1.41 1.55 2cpsA3 THR 19 H 0.03 0.22 0.08 -0.55 8.28 8.07 2cpsA3 THR 19 HA 0.08 0.14 0.77 -0.75 4.39 4.64 2cpsA3 THR 19 HB 0.05 0.06 0.08 -0.04 4.32 4.46 2cpsA3 THR 19 HG23 0.02 0.04 -0.03 -0.04 1.22 1.21 2cpsA3 GLU 20 H 0.05 0.24 -0.79 -0.55 8.60 7.56 2cpsA3 GLU 20 HA -0.09 0.17 0.51 -0.75 4.29 4.12 2cpsA3 GLU 20 HB2 -0.06 -0.04 -0.12 -0.04 2.09 1.83 2cpsA3 GLU 20 HB3 -0.29 0.07 -0.12 -0.04 1.99 1.60 2cpsA3 GLU 20 HG2 -0.16 -0.03 0.09 -0.04 2.34 2.19 2cpsA3 GLU 20 HG3 -0.09 0.04 0.01 -0.04 2.34 2.27 2cpsA3 TYR 21 H 0.18 0.13 -0.21 -0.55 8.29 7.84 2cpsA3 TYR 21 HA 0.22 0.23 0.80 -0.75 4.56 5.06 2cpsA3 TYR 21 HB2 0.06 0.06 0.06 -0.04 3.06 3.19 2cpsA3 TYR 21 HB3 0.08 0.02 0.04 -0.04 2.98 3.08 2cpsA3 TYR 21 HD2 0.05 0.02 -0.00 -0.04 7.15 7.18 2cpsA3 TYR 21 HE2 0.03 0.04 -0.01 -0.04 6.85 6.87 2cpsA3 ILE 22 H 0.15 0.06 -0.18 -0.55 8.25 7.72 2cpsA3 ILE 22 HA 0.12 0.17 0.68 -0.75 4.18 4.40 2cpsA3 ILE 22 HB 0.10 0.03 0.08 -0.04 1.89 2.05 2cpsA3 ILE 22 HG12 0.12 -0.07 -0.05 -0.04 1.49 1.44 2cpsA3 ILE 22 HG13 0.06 0.07 0.03 -0.04 1.21 1.33 2cpsA3 ILE 22 HG23 0.05 0.01 0.05 -0.04 0.93 1.00 2cpsA3 ILE 22 HD13 0.04 0.01 -0.00 -0.04 0.88 0.89 2cpsA3 GLY 23 H 0.03 0.16 -0.50 -0.55 8.43 7.58 2cpsA3 GLY 23 HA2 0.15 0.11 0.48 -0.51 4.01 4.24 2cpsA3 GLY 23 HA3 -0.11 0.15 0.25 -0.51 4.01 3.79 2cpsA3 TYR 24 H 0.11 0.19 -0.45 -0.55 8.29 7.60 2cpsA3 TYR 24 HA 0.07 0.15 0.57 -0.75 4.56 4.60 2cpsA3 TYR 24 HB2 0.06 0.13 0.04 -0.04 3.06 3.25 2cpsA3 TYR 24 HB3 0.05 -0.00 0.04 -0.04 2.98 3.03 2cpsA3 TYR 24 HD2 0.03 0.01 0.05 -0.04 7.15 7.20 2cpsA3 TYR 24 HE2 -0.05 0.05 0.04 -0.04 6.85 6.84 2cpsA3 ALA 25 H 0.16 0.19 -0.35 -0.55 8.40 7.85 2cpsA3 ALA 25 HA 0.06 0.08 0.47 -0.75 4.34 4.20 2cpsA3 ALA 25 HB3 -0.01 0.06 0.08 -0.04 1.41 1.50 2cpsA3 TRP 26 H 0.24 0.23 -0.55 -0.55 7.97 7.34 2cpsA3 TRP 26 HA 0.01 0.07 0.44 -0.75 4.62 4.38 2cpsA3 TRP 26 HB2 -0.02 0.17 0.09 -0.04 3.23 3.43 2cpsA3 TRP 26 HB3 -0.01 0.02 -0.05 -0.04 3.23 3.15 2cpsA3 TRP 26 HD1 -0.01 0.05 0.02 -0.04 7.22 7.24 2cpsA3 TRP 26 HE1 -0.00 0.00 -0.01 -0.04 10.20 10.15 2cpsA3 TRP 26 HE3 0.00 -0.07 0.11 -0.04 7.59 7.59 2cpsA3 TRP 26 HZ2 0.00 0.01 -0.00 -0.04 7.44 7.41 2cpsA3 TRP 26 HZ3 0.00 -0.01 -0.00 -0.04 7.13 7.08 2cpsA3 TRP 26 HH2 0.00 0.02 -0.01 -0.04 7.19 7.16 2cpsA3 ALA 27 H 0.20 0.27 -0.45 -0.55 8.40 7.88 2cpsA3 ALA 27 HA 0.15 0.09 0.46 -0.75 4.34 4.29 2cpsA3 ALA 27 HB3 0.12 0.08 0.08 -0.04 1.41 1.66 2cpsA3 MET 28 H 0.09 0.26 -0.07 -0.55 8.47 8.21 2cpsA3 MET 28 HA 0.04 0.07 0.38 -0.75 4.52 4.26 2cpsA3 MET 28 HB2 0.04 0.03 0.15 -0.04 2.15 2.33 2cpsA3 MET 28 HB3 0.00 0.05 -0.04 -0.04 2.03 2.01 2cpsA3 MET 28 HG2 0.01 0.02 0.03 -0.04 2.63 2.65 2cpsA3 MET 28 HG3 0.01 -0.00 0.05 -0.04 2.56 2.58 2cpsA3 MET 28 HE3 0.02 0.00 0.01 -0.04 2.10 2.09 2cpsA3 VAL 29 H 0.02 0.29 -0.51 -0.55 8.24 7.49 2cpsA3 VAL 29 HA -0.04 0.06 0.47 -0.75 4.13 3.86 2cpsA3 VAL 29 HB -0.12 0.10 0.15 -0.04 2.12 2.21 2cpsA3 VAL 29 HG13 -0.24 -0.02 -0.06 -0.04 0.97 0.61 2cpsA3 VAL 29 HG23 -0.25 -0.02 0.01 -0.04 0.95 0.65 2cpsA3 VAL 30 H 0.18 0.60 -0.05 -0.55 8.24 8.41 2cpsA3 VAL 30 HA 0.17 -0.01 0.39 -0.75 4.13 3.93 2cpsA3 VAL 30 HB 0.24 0.22 0.25 -0.04 2.12 2.79 2cpsA3 VAL 30 HG13 0.09 -0.01 -0.01 -0.04 0.97 1.00 2cpsA3 VAL 30 HG23 0.12 -0.02 0.07 -0.04 0.95 1.08 2cpsA3 VAL 31 H 0.06 0.31 -0.74 -0.55 8.24 7.32 2cpsA3 VAL 31 HA 0.04 0.05 0.54 -0.75 4.13 4.01 2cpsA3 VAL 31 HB 0.03 0.26 0.11 -0.04 2.12 2.49 2cpsA3 VAL 31 HG13 0.02 -0.02 0.01 -0.04 0.97 0.94 2cpsA3 VAL 31 HG23 0.04 0.04 -0.00 -0.04 0.95 0.99 2cpsA3 ILE 32 H 0.03 0.50 -0.12 -0.55 8.25 8.10 2cpsA3 ILE 32 HA 0.01 0.05 0.66 -0.75 4.18 4.14 2cpsA3 ILE 32 HB -0.01 0.11 0.20 -0.04 1.89 2.15 2cpsA3 ILE 32 HG12 -0.00 -0.05 0.03 -0.04 1.49 1.42 2cpsA3 ILE 32 HG13 0.00 0.31 0.16 -0.04 1.21 1.64 2cpsA3 ILE 32 HG23 -0.01 -0.02 0.02 -0.04 0.93 0.87 2cpsA3 ILE 32 HD13 -0.03 -0.02 -0.02 -0.04 0.88 0.77 2cpsA3 VAL 33 H 0.04 0.42 -0.19 -0.55 8.24 7.96 2cpsA3 VAL 33 HA 0.03 0.07 0.47 -0.75 4.13 3.95 2cpsA3 VAL 33 HB 0.08 0.16 0.12 -0.04 2.12 2.45 2cpsA3 VAL 33 HG13 0.07 -0.01 -0.04 -0.04 0.97 0.96 2cpsA3 VAL 33 HG23 0.08 -0.02 -0.08 -0.04 0.95 0.90 2cpsA3 GLY 34 H 0.04 0.26 -0.42 -0.55 8.43 7.76 2cpsA3 GLY 34 HA2 0.03 0.09 0.51 -0.51 4.01 4.13 2cpsA3 GLY 34 HA3 0.03 0.13 0.31 -0.51 4.01 3.97 2cpsA3 ALA 35 H 0.02 0.36 -0.05 -0.55 8.40 8.19 2cpsA3 ALA 35 HA 0.01 0.01 0.36 -0.75 4.34 3.97 2cpsA3 ALA 35 HB3 0.00 0.06 0.12 -0.04 1.41 1.55 2cpsA3 THR 36 H 0.02 0.18 -0.93 -0.55 8.28 7.00 2cpsA3 THR 36 HA 0.01 0.02 0.43 -0.75 4.39 4.10 2cpsA3 THR 36 HB 0.02 0.32 0.10 -0.04 4.32 4.72 2cpsA3 THR 36 HG23 0.02 -0.02 -0.05 -0.04 1.22 1.13 2cpsA3 ILE 37 H 0.03 0.41 -0.06 -0.55 8.25 8.08 2cpsA3 ILE 37 HA 0.04 0.01 0.43 -0.75 4.18 3.90 2cpsA3 ILE 37 HB 0.04 0.12 0.21 -0.04 1.89 2.21 2cpsA3 ILE 37 HG12 0.04 -0.05 0.07 -0.04 1.49 1.51 2cpsA3 ILE 37 HG13 0.04 0.32 0.26 -0.04 1.21 1.78 2cpsA3 ILE 37 HG23 0.05 -0.03 -0.01 -0.04 0.93 0.90 2cpsA3 ILE 37 HD13 0.04 -0.02 0.01 -0.04 0.88 0.87 2cpsA3 GLY 38 H 0.02 0.45 -0.25 -0.55 8.43 8.11 2cpsA3 GLY 38 HA2 0.02 0.03 0.36 -0.51 4.01 3.91 2cpsA3 GLY 38 HA3 0.01 0.06 0.30 -0.51 4.01 3.87 2cpsA3 ILE 39 H 0.01 0.47 -0.02 -0.55 8.25 8.16 2cpsA3 ILE 39 HA 0.01 0.01 0.41 -0.75 4.18 3.86 2cpsA3 ILE 39 HB -0.00 0.09 0.15 -0.04 1.89 2.08 2cpsA3 ILE 39 HG12 -0.07 -0.03 0.05 -0.04 1.49 1.40 2cpsA3 ILE 39 HG13 -0.03 -0.07 0.11 -0.04 1.21 1.19 2cpsA3 ILE 39 HG23 -0.04 -0.01 -0.03 -0.04 0.93 0.81 2cpsA3 ILE 39 HD13 -0.02 0.03 0.03 -0.04 0.88 0.88 2cpsA3 LYS 40 H 0.03 0.60 -0.19 -0.55 8.42 8.31 2cpsA3 LYS 40 HA 0.05 -0.02 0.38 -0.75 4.32 3.97 2cpsA3 LYS 40 HB2 0.04 0.27 0.16 -0.04 1.87 2.30 2cpsA3 LYS 40 HB3 0.06 0.06 0.08 -0.04 1.79 1.95 2cpsA3 LYS 40 HG2 0.05 -0.01 -0.01 -0.04 1.46 1.45 2cpsA3 LYS 40 HG3 0.05 -0.07 0.10 -0.04 1.46 1.50 2cpsA3 LYS 40 HD2 0.03 0.04 -0.01 -0.04 1.69 1.71 2cpsA3 LYS 40 HD3 0.03 -0.02 0.00 -0.04 1.68 1.65 2cpsA3 LYS 40 HE2 0.03 0.01 0.01 -0.04 2.99 2.99 2cpsA3 LYS 40 HE3 0.02 -0.02 0.00 -0.04 2.99 2.96 2cpsA3 LEU 41 H 0.06 0.59 -0.33 -0.55 8.37 8.15 2cpsA3 LEU 41 HA 0.19 -0.03 0.46 -0.75 4.35 4.22 2cpsA3 LEU 41 HB2 0.02 0.29 0.28 -0.04 1.64 2.18 2cpsA3 LEU 41 HB3 0.04 -0.08 0.00 -0.04 1.64 1.56 2cpsA3 LEU 41 HG 0.10 0.20 0.09 -0.04 1.64 1.98 2cpsA3 LEU 41 HD13 0.13 -0.03 -0.03 -0.04 0.93 0.96 2cpsA3 LEU 41 HD23 0.22 -0.03 0.00 -0.04 0.89 1.05 2cpsA3 PHE 42 H 0.06 0.51 -0.00 -0.55 8.34 8.36 2cpsA3 PHE 42 HA -0.37 -0.03 0.34 -0.75 4.62 3.82 2cpsA3 PHE 42 HB2 -0.13 0.01 0.17 -0.04 3.15 3.16 2cpsA3 PHE 42 HB3 -0.07 0.12 0.09 -0.04 3.06 3.16 2cpsA3 PHE 42 HD2 -0.09 0.01 -0.10 -0.04 7.28 7.06 2cpsA3 PHE 42 HE2 -0.05 -0.02 0.01 -0.04 7.38 7.28 2cpsA3 PHE 42 HZ -0.03 -0.02 0.01 -0.04 7.32 7.24 2cpsA3 LYS 43 H 0.16 0.32 -0.70 -0.55 8.42 7.64 2cpsA3 LYS 43 HA 0.16 0.07 0.64 -0.75 4.32 4.44 2cpsA3 LYS 43 HB2 0.09 0.14 0.19 -0.04 1.87 2.26 2cpsA3 LYS 43 HB3 0.09 -0.05 0.02 -0.04 1.79 1.80 2cpsA3 LYS 43 HG2 0.16 0.00 -0.07 -0.04 1.46 1.51 2cpsA3 LYS 43 HG3 0.07 -0.02 -0.01 -0.04 1.46 1.46 2cpsA3 LYS 43 HD2 0.05 -0.02 -0.02 -0.04 1.69 1.66 2cpsA3 LYS 43 HD3 0.10 -0.01 0.00 -0.04 1.68 1.73 2cpsA3 LYS 43 HE2 0.03 -0.03 -0.03 -0.04 2.99 2.92 2cpsA3 LYS 43 HE3 0.14 0.01 -0.06 -0.04 2.99 3.03 2cpsA3 LYS 44 H 0.12 0.62 0.22 -0.55 8.42 8.82 2cpsA3 LYS 44 HA 0.07 -0.01 0.37 -0.75 4.32 4.00 2cpsA3 LYS 44 HB2 0.11 0.14 0.19 -0.04 1.87 2.26 2cpsA3 LYS 44 HB3 0.14 0.01 0.02 -0.04 1.79 1.93 2cpsA3 LYS 44 HG2 0.04 -0.00 0.05 -0.04 1.46 1.51 2cpsA3 LYS 44 HG3 0.05 -0.02 0.02 -0.04 1.46 1.47 2cpsA3 LYS 44 HD2 0.02 0.01 -0.03 -0.04 1.69 1.64 2cpsA3 LYS 44 HD3 0.04 -0.03 -0.04 -0.04 1.68 1.61 2cpsA3 LYS 44 HE2 -0.04 -0.01 -0.10 -0.04 2.99 2.80 2cpsA3 LYS 44 HE3 0.02 0.03 -0.41 -0.04 2.99 2.59 2cpsA3 PHE 45 H 0.35 0.76 -0.38 -0.55 8.34 8.51 2cpsA3 PHE 45 HA -0.04 -0.02 0.32 -0.75 4.62 4.13 2cpsA3 PHE 45 HB2 -0.14 0.19 -0.03 -0.04 3.15 3.14 2cpsA3 PHE 45 HB3 -0.13 -0.04 -0.09 -0.04 3.06 2.75 2cpsA3 PHE 45 HD2 -0.07 0.07 -0.02 -0.04 7.28 7.21 2cpsA3 PHE 45 HE2 -0.03 -0.03 -0.04 -0.04 7.38 7.24 2cpsA3 PHE 45 HZ -0.02 -0.03 -0.03 -0.04 7.32 7.20 2cpsA3 THR 46 H 0.11 0.53 -0.30 -0.55 8.28 8.08 2cpsA3 THR 46 HA 0.03 0.03 0.59 -0.75 4.39 4.29 2cpsA3 THR 46 HB 0.03 -0.09 0.11 -0.04 4.32 4.34 2cpsA3 THR 46 HG23 0.02 -0.01 0.07 -0.04 1.22 1.27 2cpsA3 SER 47 H 0.05 0.32 -0.25 -0.55 8.46 8.04 2cpsA3 SER 47 HA 0.02 0.05 0.61 -0.75 4.49 4.42 2cpsA3 SER 47 HB2 0.04 0.02 0.12 -0.04 3.95 4.09 2cpsA3 SER 47 HB3 0.02 -0.04 0.16 -0.04 3.93 4.03 2cpsA3 LYS 48 H -0.01 0.18 -0.74 -0.55 8.42 7.30 2cpsA3 LYS 48 HA -0.04 0.01 0.35 -0.75 4.32 3.89 2cpsA3 LYS 48 HB2 -0.05 0.02 0.10 -0.04 1.87 1.90 2cpsA3 LYS 48 HB3 -0.06 -0.03 -0.10 -0.04 1.79 1.56 2cpsA3 LYS 48 HG2 -0.13 0.05 0.06 -0.04 1.46 1.39 2cpsA3 LYS 48 HG3 -0.18 -0.02 0.08 -0.04 1.46 1.30 2cpsA3 LYS 48 HD2 -0.09 0.04 -0.01 -0.04 1.69 1.59 2cpsA3 LYS 48 HD3 -0.15 -0.04 -0.02 -0.04 1.68 1.43 2cpsA3 LYS 48 HE2 -0.15 -0.04 -0.02 -0.04 2.99 2.75 2cpsA3 LYS 48 HE3 -0.30 -0.03 -0.00 -0.04 2.99 2.62 2cpsA3 ALA 49 H -0.02 0.07 -0.16 -0.55 8.40 7.75 2cpsA3 ALA 49 HA -0.01 -0.10 0.34 -0.75 4.34 3.82 2cpsA3 ALA 49 HB3 -0.01 0.05 -0.03 -0.04 1.41 1.39 2cpsA3 SER 50 H -0.01 0.09 0.03 -0.55 8.46 8.02 2cpsA3 SER 50 HA -0.02 0.10 0.15 -0.75 4.49 3.97 2cpsA3 SER 50 HB2 -0.01 -0.01 0.08 -0.04 3.95 3.97 2cpsA3 SER 50 HB3 -0.01 0.01 0.07 -0.04 3.93 3.96