============================================================================= 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 11.711 14.164 12.733 -99.200 -91.000 TYR 21 0.840 25.872 9.860 0.614 -99.200 -91.000 TYR 24 0.840 29.410 4.386 -3.051 -99.200 -91.000 TRP 26 1.040 34.513 -1.285 4.452 -99.200 -91.000 TRP6 26 1.020 36.570 -2.253 5.121 -99.200 -91.000 PHE 42 1.000 62.073 3.284 -4.352 -99.200 -91.000 PHE 45 1.000 64.828 -5.113 -3.214 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2cpsA18 ALA 1 HA 0.00 -0.01 0.18 -0.75 4.34 3.75 2cpsA18 ALA 1 HB3 0.00 -0.03 0.04 -0.04 1.41 1.38 2cpsA18 GLU 2 H 0.00 0.12 0.08 -0.55 8.60 8.26 2cpsA18 GLU 2 HA 0.00 -0.04 0.41 -0.75 4.29 3.91 2cpsA18 GLU 2 HB2 0.00 0.05 0.18 -0.04 2.09 2.29 2cpsA18 GLU 2 HB3 0.01 -0.03 0.08 -0.04 1.99 2.01 2cpsA18 GLU 2 HG2 0.01 -0.02 0.03 -0.04 2.34 2.31 2cpsA18 GLU 2 HG3 0.01 -0.05 0.10 -0.04 2.34 2.35 2cpsA18 GLY 3 H 0.00 0.12 0.22 -0.55 8.43 8.22 2cpsA18 GLY 3 HA2 0.00 0.21 0.86 -0.51 4.01 4.58 2cpsA18 GLY 3 HA3 0.00 0.09 0.37 -0.51 4.01 3.96 2cpsA18 ASP 4 H 0.01 0.04 -0.08 -0.55 8.40 7.82 2cpsA18 ASP 4 HA 0.01 0.13 0.50 -0.75 4.63 4.51 2cpsA18 ASP 4 HB2 0.01 -0.06 0.10 -0.04 2.71 2.71 2cpsA18 ASP 4 HB3 0.01 0.01 -0.12 -0.04 2.70 2.56 2cpsA18 ASP 5 H 0.01 0.02 -0.22 -0.55 8.40 7.66 2cpsA18 ASP 5 HA 0.01 0.08 0.35 -0.75 4.63 4.32 2cpsA18 ASP 5 HB2 0.01 0.09 -0.16 -0.04 2.71 2.60 2cpsA18 ASP 5 HB3 0.01 0.26 0.07 -0.04 2.70 3.00 2cpsA18 PRO 6 HA 0.02 0.13 0.44 -0.51 4.44 4.52 2cpsA18 PRO 6 HB2 0.02 0.04 0.11 -0.04 2.28 2.40 2cpsA18 PRO 6 HB3 0.01 0.06 0.07 -0.04 2.02 2.12 2cpsA18 PRO 6 HG2 0.02 0.07 -0.01 -0.04 2.03 2.07 2cpsA18 PRO 6 HG3 0.01 0.08 0.04 -0.04 2.03 2.12 2cpsA18 PRO 6 HD2 0.02 0.13 0.15 -0.04 3.68 3.93 2cpsA18 PRO 6 HD3 0.01 0.11 0.15 -0.04 3.65 3.88 2cpsA18 ALA 7 H 0.03 0.12 -0.57 -0.55 8.40 7.42 2cpsA18 ALA 7 HA 0.05 0.11 0.41 -0.75 4.34 4.16 2cpsA18 ALA 7 HB3 0.04 0.03 0.07 -0.04 1.41 1.51 2cpsA18 LYS 8 H 0.04 0.25 0.00 -0.55 8.42 8.15 2cpsA18 LYS 8 HA 0.10 0.06 0.37 -0.75 4.32 4.10 2cpsA18 LYS 8 HB2 0.02 0.02 0.05 -0.04 1.87 1.92 2cpsA18 LYS 8 HB3 0.01 0.04 0.12 -0.04 1.79 1.91 2cpsA18 LYS 8 HG2 0.02 0.15 0.10 -0.04 1.46 1.69 2cpsA18 LYS 8 HG3 0.03 -0.13 -0.04 -0.04 1.46 1.28 2cpsA18 LYS 8 HD2 0.01 0.08 -0.00 -0.04 1.69 1.74 2cpsA18 LYS 8 HD3 0.03 -0.05 -0.16 -0.04 1.68 1.46 2cpsA18 LYS 8 HE2 0.01 0.02 -0.01 -0.04 2.99 2.96 2cpsA18 LYS 8 HE3 0.01 -0.04 -0.03 -0.04 2.99 2.89 2cpsA18 ALA 9 H 0.05 0.09 -0.71 -0.55 8.40 7.27 2cpsA18 ALA 9 HA 0.04 0.05 0.31 -0.75 4.34 3.99 2cpsA18 ALA 9 HB3 0.03 0.05 0.06 -0.04 1.41 1.50 2cpsA18 ALA 10 H 0.05 0.50 -0.11 -0.55 8.40 8.29 2cpsA18 ALA 10 HA 0.01 0.03 0.40 -0.75 4.34 4.02 2cpsA18 ALA 10 HB3 -0.00 0.06 0.11 -0.04 1.41 1.54 2cpsA18 PHE 11 H 0.19 0.28 -0.20 -0.55 8.34 8.06 2cpsA18 PHE 11 HA 0.00 0.05 0.43 -0.75 4.62 4.35 2cpsA18 PHE 11 HB2 0.00 0.00 0.15 -0.04 3.15 3.26 2cpsA18 PHE 11 HB3 0.00 0.03 -0.02 -0.04 3.06 3.03 2cpsA18 PHE 11 HD2 0.00 0.00 0.02 -0.04 7.28 7.26 2cpsA18 PHE 11 HE2 0.00 0.00 0.00 -0.04 7.38 7.34 2cpsA18 PHE 11 HZ 0.00 0.00 -0.00 -0.04 7.32 7.28 2cpsA18 ASN 12 H 0.13 0.64 -0.19 -0.55 8.53 8.56 2cpsA18 ASN 12 HA 0.09 0.04 0.55 -0.75 4.76 4.69 2cpsA18 ASN 12 HB2 0.06 0.05 0.05 -0.04 2.88 3.00 2cpsA18 ASN 12 HB3 0.05 0.07 0.08 -0.04 2.79 2.94 2cpsA18 ASN 12 HD21 0.03 0.03 -0.16 -0.04 7.03 6.90 2cpsA18 ASN 12 HD22 0.03 -0.01 -0.03 -0.04 7.74 7.69 2cpsA18 SER 13 H 0.04 0.67 -0.08 -0.55 8.46 8.55 2cpsA18 SER 13 HA 0.02 -0.00 0.40 -0.75 4.49 4.15 2cpsA18 SER 13 HB2 0.02 0.13 0.11 -0.04 3.95 4.17 2cpsA18 SER 13 HB3 -0.00 0.06 0.01 -0.04 3.93 3.97 2cpsA18 LEU 14 H 0.01 0.35 -0.47 -0.55 8.37 7.71 2cpsA18 LEU 14 HA -0.02 0.04 0.41 -0.75 4.35 4.03 2cpsA18 LEU 14 HB2 -0.10 0.02 0.11 -0.04 1.64 1.63 2cpsA18 LEU 14 HB3 -0.02 0.21 0.09 -0.04 1.64 1.88 2cpsA18 LEU 14 HG -0.02 -0.02 -0.02 -0.04 1.64 1.55 2cpsA18 LEU 14 HD13 -0.06 -0.01 0.04 -0.04 0.93 0.87 2cpsA18 LEU 14 HD23 -0.07 -0.01 -0.01 -0.04 0.89 0.76 2cpsA18 GLN 15 H 0.04 0.28 -0.46 -0.55 8.47 7.78 2cpsA18 GLN 15 HA 0.02 0.11 0.64 -0.75 4.36 4.37 2cpsA18 GLN 15 HB2 0.05 0.01 0.10 -0.04 2.15 2.27 2cpsA18 GLN 15 HB3 0.04 0.15 0.17 -0.04 2.02 2.34 2cpsA18 GLN 15 HG2 0.03 -0.02 -0.01 -0.04 2.40 2.36 2cpsA18 GLN 15 HG3 0.02 -0.03 -0.05 -0.04 2.39 2.28 2cpsA18 GLN 15 HE21 0.01 -0.02 0.03 -0.04 6.97 6.95 2cpsA18 GLN 15 HE22 0.01 -0.01 0.03 -0.04 7.69 7.67 2cpsA18 ALA 16 H 0.03 0.45 -0.04 -0.55 8.40 8.28 2cpsA18 ALA 16 HA 0.03 0.10 0.64 -0.75 4.34 4.35 2cpsA18 ALA 16 HB3 0.03 0.03 0.12 -0.04 1.41 1.55 2cpsA18 SER 17 H 0.02 0.21 -0.85 -0.55 8.46 7.30 2cpsA18 SER 17 HA 0.04 0.11 0.71 -0.75 4.49 4.59 2cpsA18 SER 17 HB2 0.02 0.25 0.10 -0.04 3.95 4.28 2cpsA18 SER 17 HB3 0.02 0.12 0.04 -0.04 3.93 4.07 2cpsA18 ALA 18 H 0.04 0.24 -0.49 -0.55 8.40 7.65 2cpsA18 ALA 18 HA 0.14 0.15 0.77 -0.75 4.34 4.65 2cpsA18 ALA 18 HB3 0.00 0.06 0.15 -0.04 1.41 1.58 2cpsA18 THR 19 H 0.09 0.31 -0.58 -0.55 8.28 7.54 2cpsA18 THR 19 HA 0.08 0.15 0.64 -0.75 4.39 4.50 2cpsA18 THR 19 HB 0.05 -0.01 0.12 -0.04 4.32 4.43 2cpsA18 THR 19 HG23 0.05 0.01 -0.02 -0.04 1.22 1.22 2cpsA18 GLU 20 H 0.15 0.20 -0.17 -0.55 8.60 8.23 2cpsA18 GLU 20 HA 0.03 0.16 0.70 -0.75 4.29 4.43 2cpsA18 GLU 20 HB2 0.08 0.04 0.09 -0.04 2.09 2.27 2cpsA18 GLU 20 HB3 0.04 0.06 -0.03 -0.04 1.99 2.01 2cpsA18 GLU 20 HG2 0.03 0.04 0.03 -0.04 2.34 2.40 2cpsA18 GLU 20 HG3 0.03 -0.01 0.10 -0.04 2.34 2.42 2cpsA18 TYR 21 H 0.30 0.15 -0.33 -0.55 8.29 7.85 2cpsA18 TYR 21 HA 0.22 0.18 0.65 -0.75 4.56 4.85 2cpsA18 TYR 21 HB2 0.06 0.08 0.06 -0.04 3.06 3.22 2cpsA18 TYR 21 HB3 0.06 0.04 0.03 -0.04 2.98 3.06 2cpsA18 TYR 21 HD2 0.03 -0.05 0.01 -0.04 7.15 7.10 2cpsA18 TYR 21 HE2 0.00 0.02 -0.00 -0.04 6.85 6.83 2cpsA18 ILE 22 H 0.17 0.09 -0.32 -0.55 8.25 7.64 2cpsA18 ILE 22 HA 0.12 0.18 0.70 -0.75 4.18 4.41 2cpsA18 ILE 22 HB 0.10 0.05 0.12 -0.04 1.89 2.12 2cpsA18 ILE 22 HG12 0.07 0.05 0.03 -0.04 1.49 1.60 2cpsA18 ILE 22 HG13 0.06 0.01 0.01 -0.04 1.21 1.24 2cpsA18 ILE 22 HG23 0.08 0.00 -0.12 -0.04 0.93 0.85 2cpsA18 ILE 22 HD13 0.13 -0.00 -0.07 -0.04 0.88 0.89 2cpsA18 GLY 23 H 0.08 0.25 -0.07 -0.55 8.43 8.15 2cpsA18 GLY 23 HA2 0.17 0.06 0.33 -0.51 4.01 4.06 2cpsA18 GLY 23 HA3 -0.07 0.12 0.28 -0.51 4.01 3.83 2cpsA18 TYR 24 H 0.11 0.13 -0.82 -0.55 8.29 7.16 2cpsA18 TYR 24 HA 0.06 0.05 0.49 -0.75 4.56 4.41 2cpsA18 TYR 24 HB2 0.02 0.14 -0.02 -0.04 3.06 3.16 2cpsA18 TYR 24 HB3 0.02 -0.02 0.00 -0.04 2.98 2.94 2cpsA18 TYR 24 HD2 -0.03 -0.01 0.03 -0.04 7.15 7.10 2cpsA18 TYR 24 HE2 -0.10 0.06 0.04 -0.04 6.85 6.82 2cpsA18 ALA 25 H 0.15 0.47 -0.10 -0.55 8.40 8.38 2cpsA18 ALA 25 HA 0.04 0.01 0.36 -0.75 4.34 3.99 2cpsA18 ALA 25 HB3 -0.05 0.06 0.12 -0.04 1.41 1.50 2cpsA18 TRP 26 H 0.22 0.26 -0.78 -0.55 7.97 7.12 2cpsA18 TRP 26 HA 0.01 0.09 0.52 -0.75 4.62 4.49 2cpsA18 TRP 26 HB2 -0.02 0.25 0.14 -0.04 3.23 3.56 2cpsA18 TRP 26 HB3 -0.01 -0.01 -0.03 -0.04 3.23 3.14 2cpsA18 TRP 26 HD1 -0.01 -0.01 -0.05 -0.04 7.22 7.10 2cpsA18 TRP 26 HE1 -0.00 -0.00 -0.03 -0.04 10.20 10.12 2cpsA18 TRP 26 HE3 0.00 -0.05 0.06 -0.04 7.59 7.57 2cpsA18 TRP 26 HZ2 0.00 0.01 -0.01 -0.04 7.44 7.39 2cpsA18 TRP 26 HZ3 0.00 -0.01 0.01 -0.04 7.13 7.09 2cpsA18 TRP 26 HH2 0.00 0.01 -0.00 -0.04 7.19 7.16 2cpsA18 ALA 27 H 0.22 0.29 0.04 -0.55 8.40 8.41 2cpsA18 ALA 27 HA 0.14 0.04 0.44 -0.75 4.34 4.21 2cpsA18 ALA 27 HB3 0.11 0.03 0.13 -0.04 1.41 1.64 2cpsA18 MET 28 H 0.12 0.50 -0.06 -0.55 8.47 8.48 2cpsA18 MET 28 HA 0.06 0.01 0.34 -0.75 4.52 4.17 2cpsA18 MET 28 HB2 0.06 0.10 0.06 -0.04 2.15 2.33 2cpsA18 MET 28 HB3 0.03 0.04 -0.10 -0.04 2.03 1.95 2cpsA18 MET 28 HG2 0.03 0.02 -0.01 -0.04 2.63 2.63 2cpsA18 MET 28 HG3 0.03 -0.00 0.02 -0.04 2.56 2.56 2cpsA18 MET 28 HE3 0.07 0.00 -0.01 -0.04 2.10 2.12 2cpsA18 VAL 29 H 0.07 0.25 -0.69 -0.55 8.24 7.32 2cpsA18 VAL 29 HA -0.00 0.01 0.39 -0.75 4.13 3.77 2cpsA18 VAL 29 HB 0.00 0.21 0.28 -0.04 2.12 2.58 2cpsA18 VAL 29 HG13 0.17 -0.04 -0.04 -0.04 0.97 1.02 2cpsA18 VAL 29 HG23 -0.20 -0.02 0.08 -0.04 0.95 0.77 2cpsA18 VAL 30 H 0.14 0.49 -0.08 -0.55 8.24 8.23 2cpsA18 VAL 30 HA 0.09 -0.01 0.44 -0.75 4.13 3.90 2cpsA18 VAL 30 HB 0.08 0.19 0.22 -0.04 2.12 2.57 2cpsA18 VAL 30 HG13 0.05 -0.02 -0.05 -0.04 0.97 0.91 2cpsA18 VAL 30 HG23 0.14 0.03 0.10 -0.04 0.95 1.19 2cpsA18 VAL 31 H 0.06 0.44 -0.13 -0.55 8.24 8.06 2cpsA18 VAL 31 HA 0.03 -0.01 0.39 -0.75 4.13 3.79 2cpsA18 VAL 31 HB 0.03 0.19 0.11 -0.04 2.12 2.41 2cpsA18 VAL 31 HG13 0.02 -0.01 0.04 -0.04 0.97 0.97 2cpsA18 VAL 31 HG23 0.04 0.03 0.02 -0.04 0.95 0.99 2cpsA18 ILE 32 H 0.03 0.35 -0.73 -0.55 8.25 7.35 2cpsA18 ILE 32 HA 0.01 0.09 0.79 -0.75 4.18 4.32 2cpsA18 ILE 32 HB 0.01 0.17 0.22 -0.04 1.89 2.25 2cpsA18 ILE 32 HG12 0.01 -0.05 -0.04 -0.04 1.49 1.37 2cpsA18 ILE 32 HG13 0.02 0.25 -0.03 -0.04 1.21 1.41 2cpsA18 ILE 32 HG23 0.00 -0.03 -0.03 -0.04 0.93 0.83 2cpsA18 ILE 32 HD13 -0.00 -0.03 -0.07 -0.04 0.88 0.74 2cpsA18 VAL 33 H 0.04 0.77 0.27 -0.55 8.24 8.77 2cpsA18 VAL 33 HA 0.03 0.02 0.45 -0.75 4.13 3.88 2cpsA18 VAL 33 HB 0.06 0.04 0.17 -0.04 2.12 2.35 2cpsA18 VAL 33 HG13 0.05 -0.02 0.04 -0.04 0.97 0.99 2cpsA18 VAL 33 HG23 0.05 -0.02 0.02 -0.04 0.95 0.95 2cpsA18 GLY 34 H 0.03 0.54 -0.28 -0.55 8.43 8.18 2cpsA18 GLY 34 HA2 0.03 0.05 0.52 -0.51 4.01 4.11 2cpsA18 GLY 34 HA3 0.03 0.10 0.27 -0.51 4.01 3.90 2cpsA18 ALA 35 H 0.02 0.32 -0.17 -0.55 8.40 8.03 2cpsA18 ALA 35 HA 0.01 0.02 0.34 -0.75 4.34 3.95 2cpsA18 ALA 35 HB3 0.01 0.05 0.13 -0.04 1.41 1.55 2cpsA18 THR 36 H 0.02 0.28 -0.81 -0.55 8.28 7.22 2cpsA18 THR 36 HA 0.02 0.03 0.46 -0.75 4.39 4.15 2cpsA18 THR 36 HB 0.02 0.34 0.14 -0.04 4.32 4.78 2cpsA18 THR 36 HG23 0.02 -0.03 -0.04 -0.04 1.22 1.14 2cpsA18 ILE 37 H 0.03 0.45 -0.00 -0.55 8.25 8.17 2cpsA18 ILE 37 HA 0.04 -0.03 0.42 -0.75 4.18 3.85 2cpsA18 ILE 37 HB 0.03 0.18 0.16 -0.04 1.89 2.22 2cpsA18 ILE 37 HG12 0.03 0.30 0.31 -0.04 1.49 2.08 2cpsA18 ILE 37 HG13 0.03 -0.05 0.09 -0.04 1.21 1.24 2cpsA18 ILE 37 HG23 0.03 -0.02 0.03 -0.04 0.93 0.94 2cpsA18 ILE 37 HD13 0.03 -0.02 0.06 -0.04 0.88 0.90 2cpsA18 GLY 38 H 0.03 0.32 -0.80 -0.55 8.43 7.44 2cpsA18 GLY 38 HA2 0.05 0.08 0.59 -0.51 4.01 4.22 2cpsA18 GLY 38 HA3 0.03 0.06 0.26 -0.51 4.01 3.85 2cpsA18 ILE 39 H 0.04 0.46 -0.04 -0.55 8.25 8.16 2cpsA18 ILE 39 HA 0.06 0.14 0.76 -0.75 4.18 4.39 2cpsA18 ILE 39 HB 0.04 0.02 0.10 -0.04 1.89 2.01 2cpsA18 ILE 39 HG12 0.02 0.17 0.30 -0.04 1.49 1.94 2cpsA18 ILE 39 HG13 0.01 -0.06 0.03 -0.04 1.21 1.15 2cpsA18 ILE 39 HG23 0.02 -0.02 0.06 -0.04 0.93 0.96 2cpsA18 ILE 39 HD13 -0.02 -0.07 -0.11 -0.04 0.88 0.64 2cpsA18 LYS 40 H 0.06 0.71 0.14 -0.55 8.42 8.77 2cpsA18 LYS 40 HA 0.07 0.04 0.44 -0.75 4.32 4.11 2cpsA18 LYS 40 HB2 0.04 0.12 0.09 -0.04 1.87 2.08 2cpsA18 LYS 40 HB3 0.05 0.06 0.04 -0.04 1.79 1.90 2cpsA18 LYS 40 HG2 0.02 0.02 -0.02 -0.04 1.46 1.44 2cpsA18 LYS 40 HG3 0.03 -0.06 0.06 -0.04 1.46 1.45 2cpsA18 LYS 40 HD2 0.03 0.02 -0.02 -0.04 1.69 1.68 2cpsA18 LYS 40 HD3 0.02 0.00 -0.01 -0.04 1.68 1.66 2cpsA18 LYS 40 HE2 0.04 -0.01 -0.02 -0.04 2.99 2.96 2cpsA18 LYS 40 HE3 0.03 0.01 -0.01 -0.04 2.99 2.98 2cpsA18 LEU 41 H 0.09 0.34 -0.31 -0.55 8.37 7.95 2cpsA18 LEU 41 HA 0.11 0.01 0.34 -0.75 4.35 4.06 2cpsA18 LEU 41 HB2 0.12 0.11 0.05 -0.04 1.64 1.87 2cpsA18 LEU 41 HB3 0.16 -0.01 -0.01 -0.04 1.64 1.73 2cpsA18 LEU 41 HG 0.07 0.01 0.11 -0.04 1.64 1.78 2cpsA18 LEU 41 HD13 0.07 0.03 0.04 -0.04 0.93 1.03 2cpsA18 LEU 41 HD23 0.10 -0.02 0.05 -0.04 0.89 0.98 2cpsA18 PHE 42 H 0.24 0.17 -0.89 -0.55 8.34 7.31 2cpsA18 PHE 42 HA 0.10 0.07 0.60 -0.75 4.62 4.64 2cpsA18 PHE 42 HB2 0.04 0.07 0.11 -0.04 3.15 3.32 2cpsA18 PHE 42 HB3 0.04 0.14 0.13 -0.04 3.06 3.33 2cpsA18 PHE 42 HD2 0.02 0.02 -0.06 -0.04 7.28 7.22 2cpsA18 PHE 42 HE2 0.00 -0.01 0.00 -0.04 7.38 7.33 2cpsA18 PHE 42 HZ 0.00 -0.02 0.00 -0.04 7.32 7.26 2cpsA18 LYS 43 H 0.19 0.46 0.07 -0.55 8.42 8.57 2cpsA18 LYS 43 HA 0.08 0.11 0.44 -0.75 4.32 4.20 2cpsA18 LYS 43 HB2 0.07 -0.01 0.20 -0.04 1.87 2.09 2cpsA18 LYS 43 HB3 0.05 -0.00 -0.05 -0.04 1.79 1.74 2cpsA18 LYS 43 HG2 0.17 0.02 0.03 -0.04 1.46 1.64 2cpsA18 LYS 43 HG3 0.08 -0.06 -0.03 -0.04 1.46 1.41 2cpsA18 LYS 43 HD2 0.06 -0.04 0.00 -0.04 1.69 1.66 2cpsA18 LYS 43 HD3 0.07 0.09 0.04 -0.04 1.68 1.83 2cpsA18 LYS 43 HE2 0.07 -0.03 0.01 -0.04 2.99 3.00 2cpsA18 LYS 43 HE3 0.14 0.04 0.01 -0.04 2.99 3.14 2cpsA18 LYS 44 H 0.04 0.67 -0.02 -0.55 8.42 8.55 2cpsA18 LYS 44 HA -0.05 -0.01 0.27 -0.75 4.32 3.78 2cpsA18 LYS 44 HB2 -0.03 0.03 0.06 -0.04 1.87 1.89 2cpsA18 LYS 44 HB3 -0.08 0.04 0.02 -0.04 1.79 1.73 2cpsA18 LYS 44 HG2 -0.12 -0.03 0.01 -0.04 1.46 1.27 2cpsA18 LYS 44 HG3 -0.13 -0.03 -0.03 -0.04 1.46 1.23 2cpsA18 LYS 44 HD2 -0.36 -0.00 -0.48 -0.04 1.69 0.80 2cpsA18 LYS 44 HD3 -0.36 -0.03 -0.09 -0.04 1.68 1.16 2cpsA18 LYS 44 HE2 -0.65 0.04 -0.17 -0.04 2.99 2.17 2cpsA18 LYS 44 HE3 -1.83 -0.03 -0.10 -0.04 2.99 1.00 2cpsA18 PHE 45 H 0.09 0.23 -0.44 -0.55 8.34 7.67 2cpsA18 PHE 45 HA -0.07 0.02 0.47 -0.75 4.62 4.29 2cpsA18 PHE 45 HB2 -0.18 0.14 0.11 -0.04 3.15 3.18 2cpsA18 PHE 45 HB3 -0.16 -0.02 -0.03 -0.04 3.06 2.80 2cpsA18 PHE 45 HD2 -0.05 0.15 0.08 -0.04 7.28 7.42 2cpsA18 PHE 45 HE2 -0.02 -0.02 0.02 -0.04 7.38 7.32 2cpsA18 PHE 45 HZ -0.01 -0.03 0.01 -0.04 7.32 7.24 2cpsA18 THR 46 H -0.04 0.36 -0.28 -0.55 8.28 7.77 2cpsA18 THR 46 HA -0.04 0.04 0.61 -0.75 4.39 4.24 2cpsA18 THR 46 HB -0.06 -0.08 0.17 -0.04 4.32 4.31 2cpsA18 THR 46 HG23 -0.49 0.04 0.03 -0.04 1.22 0.76 2cpsA18 SER 47 H -0.01 0.32 -0.52 -0.55 8.46 7.71 2cpsA18 SER 47 HA -0.00 0.05 0.55 -0.75 4.49 4.33 2cpsA18 SER 47 HB2 -0.01 -0.11 0.03 -0.04 3.95 3.82 2cpsA18 SER 47 HB3 -0.01 0.31 -0.40 -0.04 3.93 3.80 2cpsA18 LYS 48 H -0.04 0.41 0.10 -0.55 8.42 8.33 2cpsA18 LYS 48 HA -0.03 0.01 0.43 -0.75 4.32 3.98 2cpsA18 LYS 48 HB2 -0.06 0.04 0.30 -0.04 1.87 2.11 2cpsA18 LYS 48 HB3 -0.04 -0.06 0.17 -0.04 1.79 1.82 2cpsA18 LYS 48 HG2 -0.06 -0.05 0.07 -0.04 1.46 1.37 2cpsA18 LYS 48 HG3 -0.10 0.37 0.20 -0.04 1.46 1.89 2cpsA18 LYS 48 HD2 -0.08 -0.05 0.04 -0.04 1.69 1.57 2cpsA18 LYS 48 HD3 -0.12 -0.03 0.02 -0.04 1.68 1.51 2cpsA18 LYS 48 HE2 -0.21 -0.04 0.01 -0.04 2.99 2.70 2cpsA18 LYS 48 HE3 -0.19 0.08 0.07 -0.04 2.99 2.92 2cpsA18 ALA 49 H -0.01 0.85 0.50 -0.55 8.40 9.19 2cpsA18 ALA 49 HA -0.00 -0.04 0.46 -0.75 4.34 4.01 2cpsA18 ALA 49 HB3 0.00 0.03 -0.10 -0.04 1.41 1.30 2cpsA18 SER 50 H -0.00 0.09 0.05 -0.55 8.46 8.05 2cpsA18 SER 50 HA 0.00 0.10 0.21 -0.75 4.49 4.05 2cpsA18 SER 50 HB2 -0.00 0.12 -0.48 -0.04 3.95 3.55 2cpsA18 SER 50 HB3 -0.00 -0.04 0.01 -0.04 3.93 3.86