============================================================================= 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 16.174 3.490 12.654 -99.200 -91.000 TYR 21 0.840 28.740 8.470 3.012 -99.200 -91.000 TYR 24 0.840 29.124 4.679 -3.770 -99.200 -91.000 TRP 26 1.040 34.362 -1.962 0.044 -99.200 -91.000 TRP6 26 1.020 35.989 -3.164 1.269 -99.200 -91.000 PHE 42 1.000 60.917 2.590 -5.671 -99.200 -91.000 PHE 45 1.000 63.967 -5.667 -4.212 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2cpsA24 ALA 1 HA 0.00 -0.08 0.13 -0.75 4.34 3.64 2cpsA24 ALA 1 HB3 0.00 -0.01 -0.00 -0.04 1.41 1.36 2cpsA24 GLU 2 H 0.00 0.05 0.05 -0.55 8.60 8.16 2cpsA24 GLU 2 HA 0.01 -0.06 0.35 -0.75 4.29 3.83 2cpsA24 GLU 2 HB2 0.00 0.01 0.14 -0.04 2.09 2.20 2cpsA24 GLU 2 HB3 0.00 -0.02 0.02 -0.04 1.99 1.95 2cpsA24 GLU 2 HG2 0.00 -0.01 0.10 -0.04 2.34 2.38 2cpsA24 GLU 2 HG3 0.00 0.01 0.05 -0.04 2.34 2.36 2cpsA24 GLY 3 H 0.01 0.03 0.15 -0.55 8.43 8.08 2cpsA24 GLY 3 HA2 0.02 -0.10 0.38 -0.51 4.01 3.79 2cpsA24 GLY 3 HA3 0.02 0.02 0.41 -0.51 4.01 3.95 2cpsA24 ASP 4 H 0.01 0.08 -0.02 -0.55 8.40 7.92 2cpsA24 ASP 4 HA 0.01 0.25 0.86 -0.75 4.63 4.99 2cpsA24 ASP 4 HB2 0.01 0.01 0.03 -0.04 2.71 2.71 2cpsA24 ASP 4 HB3 0.00 -0.01 0.23 -0.04 2.70 2.88 2cpsA24 ASP 5 H 0.03 0.24 -0.16 -0.55 8.40 7.97 2cpsA24 ASP 5 HA 0.04 -0.01 0.33 -0.75 4.63 4.23 2cpsA24 ASP 5 HB2 0.00 0.01 -0.08 -0.04 2.71 2.61 2cpsA24 ASP 5 HB3 -0.01 0.23 0.04 -0.04 2.70 2.92 2cpsA24 PRO 6 HA 0.01 0.25 0.56 -0.51 4.44 4.76 2cpsA24 PRO 6 HB2 0.08 -0.27 -0.06 -0.04 2.28 1.99 2cpsA24 PRO 6 HB3 0.05 0.11 0.06 -0.04 2.02 2.20 2cpsA24 PRO 6 HG2 0.22 -0.03 -0.10 -0.04 2.03 2.08 2cpsA24 PRO 6 HG3 0.10 0.14 -0.04 -0.04 2.03 2.19 2cpsA24 PRO 6 HD2 0.16 0.10 0.13 -0.04 3.68 4.03 2cpsA24 PRO 6 HD3 0.09 0.18 0.07 -0.04 3.65 3.95 2cpsA24 ALA 7 H -0.01 0.16 -0.03 -0.55 8.40 7.97 2cpsA24 ALA 7 HA -0.70 0.07 0.33 -0.75 4.34 3.29 2cpsA24 ALA 7 HB3 -0.16 0.05 -0.09 -0.04 1.41 1.16 2cpsA24 LYS 8 H 0.01 0.34 -0.66 -0.55 8.42 7.56 2cpsA24 LYS 8 HA 0.10 0.29 0.87 -0.75 4.32 4.83 2cpsA24 LYS 8 HB2 0.03 0.03 -0.02 -0.04 1.87 1.88 2cpsA24 LYS 8 HB3 0.02 0.10 -0.01 -0.04 1.79 1.86 2cpsA24 LYS 8 HG2 -0.02 0.09 0.08 -0.04 1.46 1.57 2cpsA24 LYS 8 HG3 0.01 -0.17 0.14 -0.04 1.46 1.41 2cpsA24 LYS 8 HD2 -0.01 0.06 0.04 -0.04 1.69 1.73 2cpsA24 LYS 8 HD3 0.00 -0.01 0.02 -0.04 1.68 1.66 2cpsA24 LYS 8 HE2 -0.01 0.02 -0.01 -0.04 2.99 2.96 2cpsA24 LYS 8 HE3 0.00 0.00 -0.02 -0.04 2.99 2.94 2cpsA24 ALA 9 H 0.04 0.22 0.07 -0.55 8.40 8.18 2cpsA24 ALA 9 HA 0.04 0.16 0.35 -0.75 4.34 4.14 2cpsA24 ALA 9 HB3 0.03 0.05 0.16 -0.04 1.41 1.61 2cpsA24 ALA 10 H 0.06 0.17 0.04 -0.55 8.40 8.13 2cpsA24 ALA 10 HA 0.04 0.12 0.41 -0.75 4.34 4.16 2cpsA24 ALA 10 HB3 0.06 0.05 0.03 -0.04 1.41 1.51 2cpsA24 PHE 11 H 0.20 -0.06 -0.83 -0.55 8.34 7.10 2cpsA24 PHE 11 HA 0.01 0.07 0.33 -0.75 4.62 4.27 2cpsA24 PHE 11 HB2 0.00 -0.38 -0.43 -0.04 3.15 2.30 2cpsA24 PHE 11 HB3 0.01 0.31 -0.52 -0.04 3.06 2.82 2cpsA24 PHE 11 HD2 0.00 -0.02 -0.03 -0.04 7.28 7.19 2cpsA24 PHE 11 HE2 0.00 0.02 0.01 -0.04 7.38 7.37 2cpsA24 PHE 11 HZ -0.00 0.02 0.01 -0.04 7.32 7.31 2cpsA24 ASN 12 H 0.12 0.58 -0.32 -0.55 8.53 8.37 2cpsA24 ASN 12 HA 0.04 0.08 0.63 -0.75 4.76 4.76 2cpsA24 ASN 12 HB2 0.08 0.12 0.13 -0.04 2.88 3.17 2cpsA24 ASN 12 HB3 0.05 0.02 0.09 -0.04 2.79 2.91 2cpsA24 ASN 12 HD21 0.05 -0.01 -0.01 -0.04 7.03 7.01 2cpsA24 ASN 12 HD22 0.03 -0.01 0.00 -0.04 7.74 7.72 2cpsA24 SER 13 H 0.03 0.27 -0.06 -0.55 8.46 8.16 2cpsA24 SER 13 HA 0.02 0.15 0.57 -0.75 4.49 4.48 2cpsA24 SER 13 HB2 0.02 0.02 -0.07 -0.04 3.95 3.88 2cpsA24 SER 13 HB3 0.03 0.02 0.04 -0.04 3.93 3.97 2cpsA24 LEU 14 H -0.01 0.72 0.02 -0.55 8.37 8.55 2cpsA24 LEU 14 HA -0.01 0.12 0.46 -0.75 4.35 4.16 2cpsA24 LEU 14 HB2 -0.01 -0.04 0.09 -0.04 1.64 1.64 2cpsA24 LEU 14 HB3 -0.09 -0.01 0.05 -0.04 1.64 1.55 2cpsA24 LEU 14 HG -0.06 -0.04 -0.12 -0.04 1.64 1.38 2cpsA24 LEU 14 HD13 -0.02 0.01 -0.02 -0.04 0.93 0.86 2cpsA24 LEU 14 HD23 -0.04 -0.01 -0.08 -0.04 0.89 0.72 2cpsA24 GLN 15 H -0.14 0.27 -0.32 -0.55 8.47 7.74 2cpsA24 GLN 15 HA -0.19 0.01 0.40 -0.75 4.36 3.83 2cpsA24 GLN 15 HB2 -0.47 0.09 0.21 -0.04 2.15 1.94 2cpsA24 GLN 15 HB3 -0.14 0.07 0.14 -0.04 2.02 2.05 2cpsA24 GLN 15 HG2 -0.10 -0.06 -0.09 -0.04 2.40 2.11 2cpsA24 GLN 15 HG3 -0.21 -0.05 0.07 -0.04 2.39 2.17 2cpsA24 GLN 15 HE21 -0.04 -0.04 0.01 -0.04 6.97 6.87 2cpsA24 GLN 15 HE22 0.02 -0.00 0.00 -0.04 7.69 7.67 2cpsA24 ALA 16 H -0.03 0.24 -0.62 -0.55 8.40 7.43 2cpsA24 ALA 16 HA -0.01 0.08 0.61 -0.75 4.34 4.26 2cpsA24 ALA 16 HB3 0.00 0.07 0.13 -0.04 1.41 1.57 2cpsA24 SER 17 H 0.01 0.37 -0.87 -0.55 8.46 7.41 2cpsA24 SER 17 HA 0.15 0.04 0.61 -0.75 4.49 4.53 2cpsA24 SER 17 HB2 0.08 0.13 0.11 -0.04 3.95 4.23 2cpsA24 SER 17 HB3 0.26 -0.09 0.19 -0.04 3.93 4.24 2cpsA24 ALA 18 H 0.02 0.15 -0.02 -0.55 8.40 8.00 2cpsA24 ALA 18 HA 0.02 0.22 0.87 -0.75 4.34 4.70 2cpsA24 ALA 18 HB3 -0.04 0.05 0.10 -0.04 1.41 1.48 2cpsA24 THR 19 H -0.01 0.22 0.13 -0.55 8.28 8.07 2cpsA24 THR 19 HA -0.04 0.18 0.78 -0.75 4.39 4.55 2cpsA24 THR 19 HB -0.06 0.03 0.15 -0.04 4.32 4.39 2cpsA24 THR 19 HG23 -0.05 0.01 -0.02 -0.04 1.22 1.12 2cpsA24 GLU 20 H 0.03 0.09 -0.36 -0.55 8.60 7.81 2cpsA24 GLU 20 HA -0.05 0.20 0.61 -0.75 4.29 4.29 2cpsA24 GLU 20 HB2 -0.01 -0.03 -0.08 -0.04 2.09 1.93 2cpsA24 GLU 20 HB3 -0.16 0.07 -0.05 -0.04 1.99 1.81 2cpsA24 GLU 20 HG2 -0.01 0.12 0.03 -0.04 2.34 2.44 2cpsA24 GLU 20 HG3 0.04 -0.02 0.08 -0.04 2.34 2.41 2cpsA24 TYR 21 H 0.10 0.13 -0.43 -0.55 8.29 7.54 2cpsA24 TYR 21 HA 0.11 0.20 0.87 -0.75 4.56 4.98 2cpsA24 TYR 21 HB2 0.02 0.15 -0.03 -0.04 3.06 3.16 2cpsA24 TYR 21 HB3 0.05 -0.01 0.04 -0.04 2.98 3.02 2cpsA24 TYR 21 HD2 0.06 -0.00 -0.02 -0.04 7.15 7.14 2cpsA24 TYR 21 HE2 0.04 0.02 0.01 -0.04 6.85 6.89 2cpsA24 ILE 22 H -0.01 0.13 -0.24 -0.55 8.25 7.58 2cpsA24 ILE 22 HA 0.12 0.13 0.62 -0.75 4.18 4.30 2cpsA24 ILE 22 HB -0.11 0.06 0.07 -0.04 1.89 1.88 2cpsA24 ILE 22 HG12 0.00 -0.00 -0.04 -0.04 1.49 1.41 2cpsA24 ILE 22 HG13 -0.01 0.19 0.13 -0.04 1.21 1.48 2cpsA24 ILE 22 HG23 -0.32 0.01 0.10 -0.04 0.93 0.67 2cpsA24 ILE 22 HD13 -0.11 0.01 0.03 -0.04 0.88 0.77 2cpsA24 GLY 23 H -0.34 0.08 -0.60 -0.55 8.43 7.02 2cpsA24 GLY 23 HA2 -0.05 0.24 0.83 -0.51 4.01 4.52 2cpsA24 GLY 23 HA3 -0.60 0.13 0.24 -0.51 4.01 3.26 2cpsA24 TYR 24 H -0.14 0.01 -0.27 -0.55 8.29 7.34 2cpsA24 TYR 24 HA 0.04 0.20 0.78 -0.75 4.56 4.84 2cpsA24 TYR 24 HB2 0.03 0.04 0.03 -0.04 3.06 3.12 2cpsA24 TYR 24 HB3 0.01 0.05 0.07 -0.04 2.98 3.07 2cpsA24 TYR 24 HD2 -0.04 0.08 0.01 -0.04 7.15 7.15 2cpsA24 TYR 24 HE2 -0.06 0.10 0.03 -0.04 6.85 6.88 2cpsA24 ALA 25 H 0.21 0.28 0.18 -0.55 8.40 8.52 2cpsA24 ALA 25 HA 0.13 0.11 0.50 -0.75 4.34 4.33 2cpsA24 ALA 25 HB3 0.22 0.08 0.16 -0.04 1.41 1.83 2cpsA24 TRP 26 H 0.24 -0.11 -0.57 -0.55 7.97 6.98 2cpsA24 TRP 26 HA 0.01 0.19 0.66 -0.75 4.62 4.72 2cpsA24 TRP 26 HB2 -0.02 0.02 0.08 -0.04 3.23 3.27 2cpsA24 TRP 26 HB3 -0.05 -0.04 -0.14 -0.04 3.23 2.96 2cpsA24 TRP 26 HD1 -0.06 0.05 0.04 -0.04 7.22 7.21 2cpsA24 TRP 26 HE1 -0.02 0.00 -0.02 -0.04 10.20 10.12 2cpsA24 TRP 26 HE3 -0.00 -0.00 0.03 -0.04 7.59 7.58 2cpsA24 TRP 26 HZ2 -0.01 0.02 -0.02 -0.04 7.44 7.38 2cpsA24 TRP 26 HZ3 -0.00 0.01 -0.01 -0.04 7.13 7.09 2cpsA24 TRP 26 HH2 -0.00 0.01 -0.01 -0.04 7.19 7.15 2cpsA24 ALA 27 H -0.15 0.10 -0.22 -0.55 8.40 7.59 2cpsA24 ALA 27 HA -1.03 0.08 0.35 -0.75 4.34 2.98 2cpsA24 ALA 27 HB3 -0.16 0.04 0.00 -0.04 1.41 1.25 2cpsA24 MET 28 H -0.09 0.37 -0.25 -0.55 8.47 7.96 2cpsA24 MET 28 HA -0.09 0.05 0.33 -0.75 4.52 4.05 2cpsA24 MET 28 HB2 0.01 0.22 0.13 -0.04 2.15 2.46 2cpsA24 MET 28 HB3 -0.00 0.04 -0.08 -0.04 2.03 1.95 2cpsA24 MET 28 HG2 0.01 0.02 -0.01 -0.04 2.63 2.60 2cpsA24 MET 28 HG3 -0.02 -0.02 -0.01 -0.04 2.56 2.47 2cpsA24 MET 28 HE3 0.00 0.01 -0.00 -0.04 2.10 2.07 2cpsA24 VAL 29 H -0.13 0.19 -0.76 -0.55 8.24 6.99 2cpsA24 VAL 29 HA -0.04 0.03 0.40 -0.75 4.13 3.77 2cpsA24 VAL 29 HB 0.00 0.19 0.24 -0.04 2.12 2.51 2cpsA24 VAL 29 HG13 -0.02 -0.04 -0.06 -0.04 0.97 0.81 2cpsA24 VAL 29 HG23 0.05 -0.01 0.08 -0.04 0.95 1.04 2cpsA24 VAL 30 H -0.42 0.46 -0.07 -0.55 8.24 7.66 2cpsA24 VAL 30 HA -0.16 0.00 0.39 -0.75 4.13 3.61 2cpsA24 VAL 30 HB -0.38 0.20 0.13 -0.04 2.12 2.03 2cpsA24 VAL 30 HG13 -0.16 -0.02 0.02 -0.04 0.97 0.77 2cpsA24 VAL 30 HG23 -0.86 0.02 0.06 -0.04 0.95 0.13 2cpsA24 VAL 31 H -0.16 0.36 -0.60 -0.55 8.24 7.30 2cpsA24 VAL 31 HA -0.07 0.01 0.53 -0.75 4.13 3.85 2cpsA24 VAL 31 HB -0.08 0.28 0.14 -0.04 2.12 2.42 2cpsA24 VAL 31 HG13 -0.04 -0.02 0.03 -0.04 0.97 0.89 2cpsA24 VAL 31 HG23 -0.10 0.04 -0.01 -0.04 0.95 0.84 2cpsA24 ILE 32 H -0.07 0.58 -0.21 -0.55 8.25 8.00 2cpsA24 ILE 32 HA -0.03 0.08 0.69 -0.75 4.18 4.17 2cpsA24 ILE 32 HB -0.02 0.14 0.20 -0.04 1.89 2.17 2cpsA24 ILE 32 HG12 -0.02 -0.04 -0.01 -0.04 1.49 1.38 2cpsA24 ILE 32 HG13 -0.04 0.30 0.05 -0.04 1.21 1.48 2cpsA24 ILE 32 HG23 -0.01 -0.02 0.02 -0.04 0.93 0.88 2cpsA24 ILE 32 HD13 -0.01 -0.03 -0.06 -0.04 0.88 0.75 2cpsA24 VAL 33 H -0.04 0.41 -0.02 -0.55 8.24 8.04 2cpsA24 VAL 33 HA -0.01 0.11 0.57 -0.75 4.13 4.05 2cpsA24 VAL 33 HB -0.03 0.06 0.13 -0.04 2.12 2.25 2cpsA24 VAL 33 HG13 0.00 -0.01 -0.03 -0.04 0.97 0.90 2cpsA24 VAL 33 HG23 0.00 0.01 -0.02 -0.04 0.95 0.90 2cpsA24 GLY 34 H -0.04 0.32 -0.18 -0.55 8.43 7.99 2cpsA24 GLY 34 HA2 -0.01 0.10 0.64 -0.51 4.01 4.23 2cpsA24 GLY 34 HA3 -0.02 0.13 0.32 -0.51 4.01 3.93 2cpsA24 ALA 35 H -0.03 0.39 -0.11 -0.55 8.40 8.12 2cpsA24 ALA 35 HA -0.02 0.01 0.34 -0.75 4.34 3.92 2cpsA24 ALA 35 HB3 -0.02 0.05 0.14 -0.04 1.41 1.54 2cpsA24 THR 36 H -0.01 0.14 -0.94 -0.55 8.28 6.92 2cpsA24 THR 36 HA 0.00 0.06 0.44 -0.75 4.39 4.14 2cpsA24 THR 36 HB 0.00 0.18 0.04 -0.04 4.32 4.50 2cpsA24 THR 36 HG23 0.01 -0.03 -0.04 -0.04 1.22 1.12 2cpsA24 ILE 37 H 0.01 0.35 -0.10 -0.55 8.25 7.96 2cpsA24 ILE 37 HA 0.02 -0.01 0.45 -0.75 4.18 3.89 2cpsA24 ILE 37 HB 0.01 0.15 0.21 -0.04 1.89 2.22 2cpsA24 ILE 37 HG12 0.01 -0.06 0.10 -0.04 1.49 1.51 2cpsA24 ILE 37 HG13 0.01 0.30 0.29 -0.04 1.21 1.76 2cpsA24 ILE 37 HG23 0.03 -0.02 -0.04 -0.04 0.93 0.86 2cpsA24 ILE 37 HD13 0.01 -0.02 0.04 -0.04 0.88 0.87 2cpsA24 GLY 38 H 0.01 0.48 -0.38 -0.55 8.43 8.00 2cpsA24 GLY 38 HA2 0.05 0.01 0.35 -0.51 4.01 3.91 2cpsA24 GLY 38 HA3 0.01 0.07 0.25 -0.51 4.01 3.84 2cpsA24 ILE 39 H 0.03 0.40 -0.62 -0.55 8.25 7.50 2cpsA24 ILE 39 HA 0.05 0.10 0.73 -0.75 4.18 4.30 2cpsA24 ILE 39 HB 0.03 0.05 0.15 -0.04 1.89 2.07 2cpsA24 ILE 39 HG12 0.00 0.16 0.32 -0.04 1.49 1.93 2cpsA24 ILE 39 HG13 -0.01 -0.07 0.04 -0.04 1.21 1.13 2cpsA24 ILE 39 HG23 0.01 -0.02 0.02 -0.04 0.93 0.89 2cpsA24 ILE 39 HD13 -0.04 -0.08 -0.14 -0.04 0.88 0.58 2cpsA24 LYS 40 H 0.04 0.61 0.17 -0.55 8.42 8.69 2cpsA24 LYS 40 HA 0.05 0.02 0.38 -0.75 4.32 4.02 2cpsA24 LYS 40 HB2 0.03 0.07 0.17 -0.04 1.87 2.09 2cpsA24 LYS 40 HB3 0.03 0.03 0.00 -0.04 1.79 1.81 2cpsA24 LYS 40 HG2 0.02 -0.00 0.01 -0.04 1.46 1.44 2cpsA24 LYS 40 HG3 0.02 -0.01 0.06 -0.04 1.46 1.49 2cpsA24 LYS 40 HD2 0.02 0.01 -0.01 -0.04 1.69 1.66 2cpsA24 LYS 40 HD3 0.01 -0.00 0.00 -0.04 1.68 1.65 2cpsA24 LYS 40 HE2 0.03 -0.04 0.01 -0.04 2.99 2.96 2cpsA24 LYS 40 HE3 0.02 0.00 -0.01 -0.04 2.99 2.96 2cpsA24 LEU 41 H 0.08 0.62 -0.24 -0.55 8.37 8.29 2cpsA24 LEU 41 HA 0.07 0.01 0.39 -0.75 4.35 4.07 2cpsA24 LEU 41 HB2 0.12 0.09 0.05 -0.04 1.64 1.86 2cpsA24 LEU 41 HB3 0.15 -0.04 -0.03 -0.04 1.64 1.68 2cpsA24 LEU 41 HG 0.06 0.12 0.07 -0.04 1.64 1.85 2cpsA24 LEU 41 HD13 0.07 -0.02 -0.07 -0.04 0.93 0.86 2cpsA24 LEU 41 HD23 0.06 -0.02 0.01 -0.04 0.89 0.90 2cpsA24 PHE 42 H 0.25 0.26 -0.41 -0.55 8.34 7.88 2cpsA24 PHE 42 HA 0.11 -0.01 0.39 -0.75 4.62 4.35 2cpsA24 PHE 42 HB2 0.03 0.18 0.25 -0.04 3.15 3.57 2cpsA24 PHE 42 HB3 0.03 0.06 0.10 -0.04 3.06 3.21 2cpsA24 PHE 42 HD2 0.03 0.02 -0.03 -0.04 7.28 7.25 2cpsA24 PHE 42 HE2 0.01 -0.01 0.00 -0.04 7.38 7.33 2cpsA24 PHE 42 HZ 0.00 -0.02 0.00 -0.04 7.32 7.27 2cpsA24 LYS 43 H 0.18 0.55 -0.17 -0.55 8.42 8.41 2cpsA24 LYS 43 HA 0.08 0.01 0.27 -0.75 4.32 3.92 2cpsA24 LYS 43 HB2 0.05 0.19 0.12 -0.04 1.87 2.20 2cpsA24 LYS 43 HB3 0.04 -0.03 -0.04 -0.04 1.79 1.72 2cpsA24 LYS 43 HG2 0.14 -0.04 -0.00 -0.04 1.46 1.52 2cpsA24 LYS 43 HG3 0.08 -0.01 -0.07 -0.04 1.46 1.41 2cpsA24 LYS 43 HD2 0.04 -0.01 -0.03 -0.04 1.69 1.65 2cpsA24 LYS 43 HD3 0.06 0.01 -0.02 -0.04 1.68 1.68 2cpsA24 LYS 43 HE2 0.04 -0.02 -0.03 -0.04 2.99 2.94 2cpsA24 LYS 43 HE3 0.05 -0.01 -0.03 -0.04 2.99 2.97 2cpsA24 LYS 44 H 0.02 0.39 -0.36 -0.55 8.42 7.92 2cpsA24 LYS 44 HA -0.09 0.03 0.30 -0.75 4.32 3.82 2cpsA24 LYS 44 HB2 -0.13 -0.03 0.09 -0.04 1.87 1.76 2cpsA24 LYS 44 HB3 -0.07 0.28 0.23 -0.04 1.79 2.19 2cpsA24 LYS 44 HG2 -0.45 -0.03 0.01 -0.04 1.46 0.95 2cpsA24 LYS 44 HG3 -0.89 -0.09 0.02 -0.04 1.46 0.46 2cpsA24 LYS 44 HD2 -0.49 -0.01 -0.63 -0.04 1.69 0.52 2cpsA24 LYS 44 HD3 -0.26 0.01 -0.10 -0.04 1.68 1.28 2cpsA24 LYS 44 HE2 -0.73 -0.02 -0.06 -0.04 2.99 2.13 2cpsA24 LYS 44 HE3 -0.29 0.00 -0.06 -0.04 2.99 2.61 2cpsA24 PHE 45 H 0.00 0.33 -0.00 -0.55 8.34 8.12 2cpsA24 PHE 45 HA -0.07 0.03 0.43 -0.75 4.62 4.26 2cpsA24 PHE 45 HB2 -0.20 0.10 0.13 -0.04 3.15 3.14 2cpsA24 PHE 45 HB3 -0.14 -0.03 0.03 -0.04 3.06 2.89 2cpsA24 PHE 45 HD2 -0.06 0.07 0.06 -0.04 7.28 7.31 2cpsA24 PHE 45 HE2 -0.02 -0.01 0.01 -0.04 7.38 7.31 2cpsA24 PHE 45 HZ -0.02 -0.02 0.00 -0.04 7.32 7.25 2cpsA24 THR 46 H -0.05 0.47 -0.36 -0.55 8.28 7.79 2cpsA24 THR 46 HA -0.05 0.04 0.61 -0.75 4.39 4.23 2cpsA24 THR 46 HB -0.03 -0.09 0.14 -0.04 4.32 4.31 2cpsA24 THR 46 HG23 -0.49 0.02 0.01 -0.04 1.22 0.73 2cpsA24 SER 47 H -0.03 0.42 -0.55 -0.55 8.46 7.76 2cpsA24 SER 47 HA -0.01 0.04 0.85 -0.75 4.49 4.62 2cpsA24 SER 47 HB2 -0.01 -0.14 0.13 -0.04 3.95 3.89 2cpsA24 SER 47 HB3 0.00 -0.02 -0.04 -0.04 3.93 3.83 2cpsA24 LYS 48 H -0.02 0.23 -0.16 -0.55 8.42 7.91 2cpsA24 LYS 48 HA -0.04 0.07 0.37 -0.75 4.32 3.96 2cpsA24 LYS 48 HB2 -0.00 -0.03 0.14 -0.04 1.87 1.94 2cpsA24 LYS 48 HB3 -0.01 -0.02 -0.01 -0.04 1.79 1.70 2cpsA24 LYS 48 HG2 -0.06 0.11 0.13 -0.04 1.46 1.60 2cpsA24 LYS 48 HG3 0.03 0.02 0.13 -0.04 1.46 1.60 2cpsA24 LYS 48 HD2 -0.06 0.01 0.04 -0.04 1.69 1.64 2cpsA24 LYS 48 HD3 -0.09 -0.04 0.01 -0.04 1.68 1.51 2cpsA24 LYS 48 HE2 0.03 -0.02 0.02 -0.04 2.99 2.98 2cpsA24 LYS 48 HE3 -0.00 0.00 -0.00 -0.04 2.99 2.95 2cpsA24 ALA 49 H -0.01 0.06 -0.21 -0.55 8.40 7.70 2cpsA24 ALA 49 HA -0.01 0.02 0.31 -0.75 4.34 3.91 2cpsA24 ALA 49 HB3 -0.00 -0.00 0.03 -0.04 1.41 1.39 2cpsA24 SER 50 H -0.01 0.06 -0.22 -0.55 8.46 7.74 2cpsA24 SER 50 HA -0.01 -0.01 0.15 -0.75 4.49 3.88 2cpsA24 SER 50 HB2 -0.01 0.33 -0.21 -0.04 3.95 4.02 2cpsA24 SER 50 HB3 -0.01 -0.11 0.09 -0.04 3.93 3.86