============================================================================= 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 42.765 8.814 8.663 -99.200 -91.000 TYR 21 0.840 35.568 11.831 4.017 -99.200 -91.000 TYR 24 0.840 30.183 8.548 -0.764 -99.200 -91.000 TRP 26 1.040 34.459 -0.058 3.550 -99.200 -91.000 TRP6 26 1.020 35.425 -2.182 3.131 -99.200 -91.000 PHE 42 1.000 60.932 2.494 -5.545 -99.200 -91.000 PHE 45 1.000 64.316 -5.049 -2.554 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2cpsA8 ALA 1 HA -0.01 -0.14 0.16 -0.75 4.34 3.61 2cpsA8 ALA 1 HB3 -0.00 -0.01 0.06 -0.04 1.41 1.41 2cpsA8 GLU 2 H -0.01 0.02 0.01 -0.55 8.60 8.07 2cpsA8 GLU 2 HA -0.01 -0.13 0.39 -0.75 4.29 3.79 2cpsA8 GLU 2 HB2 -0.01 -0.03 -0.45 -0.04 2.09 1.56 2cpsA8 GLU 2 HB3 -0.02 0.06 0.27 -0.04 1.99 2.25 2cpsA8 GLU 2 HG2 -0.02 -0.01 -0.00 -0.04 2.34 2.26 2cpsA8 GLU 2 HG3 -0.02 -0.05 0.05 -0.04 2.34 2.28 2cpsA8 GLY 3 H -0.01 0.01 0.05 -0.55 8.43 7.93 2cpsA8 GLY 3 HA2 -0.01 -0.05 0.38 -0.51 4.01 3.83 2cpsA8 GLY 3 HA3 -0.02 0.06 0.35 -0.51 4.01 3.89 2cpsA8 ASP 4 H -0.00 0.09 0.10 -0.55 8.40 8.04 2cpsA8 ASP 4 HA -0.00 0.13 0.27 -0.75 4.63 4.28 2cpsA8 ASP 4 HB2 -0.00 -0.03 0.13 -0.04 2.71 2.77 2cpsA8 ASP 4 HB3 0.00 -0.01 -0.03 -0.04 2.70 2.62 2cpsA8 ASP 5 H -0.01 -0.07 -0.45 -0.55 8.40 7.32 2cpsA8 ASP 5 HA 0.01 -0.03 0.34 -0.75 4.63 4.19 2cpsA8 ASP 5 HB2 -0.02 -0.04 0.08 -0.04 2.71 2.69 2cpsA8 ASP 5 HB3 -0.02 0.14 0.13 -0.04 2.70 2.90 2cpsA8 PRO 6 HA 0.01 0.25 0.63 -0.51 4.44 4.82 2cpsA8 PRO 6 HB2 0.01 -0.06 0.05 -0.04 2.28 2.24 2cpsA8 PRO 6 HB3 0.01 0.13 0.15 -0.04 2.02 2.26 2cpsA8 PRO 6 HG2 0.02 -0.05 0.08 -0.04 2.03 2.04 2cpsA8 PRO 6 HG3 0.01 0.09 0.12 -0.04 2.03 2.20 2cpsA8 PRO 6 HD2 0.03 -0.11 0.24 -0.04 3.68 3.80 2cpsA8 PRO 6 HD3 0.01 0.23 0.12 -0.04 3.65 3.97 2cpsA8 ALA 7 H 0.05 0.20 -0.00 -0.55 8.40 8.10 2cpsA8 ALA 7 HA 0.06 0.04 0.41 -0.75 4.34 4.10 2cpsA8 ALA 7 HB3 0.17 0.03 0.04 -0.04 1.41 1.61 2cpsA8 LYS 8 H 0.04 0.23 -0.75 -0.55 8.42 7.39 2cpsA8 LYS 8 HA 0.02 -0.00 0.26 -0.75 4.32 3.84 2cpsA8 LYS 8 HB2 -0.02 -0.02 0.05 -0.04 1.87 1.85 2cpsA8 LYS 8 HB3 -0.01 0.15 0.06 -0.04 1.79 1.94 2cpsA8 LYS 8 HG2 0.01 0.05 0.01 -0.04 1.46 1.49 2cpsA8 LYS 8 HG3 0.02 -0.06 -0.22 -0.04 1.46 1.16 2cpsA8 LYS 8 HD2 -0.01 0.35 0.10 -0.04 1.69 2.09 2cpsA8 LYS 8 HD3 0.00 -0.07 0.02 -0.04 1.68 1.58 2cpsA8 LYS 8 HE2 -0.02 -0.02 0.04 -0.04 2.99 2.95 2cpsA8 LYS 8 HE3 -0.01 0.03 0.02 -0.04 2.99 3.00 2cpsA8 ALA 9 H 0.04 0.37 -0.54 -0.55 8.40 7.73 2cpsA8 ALA 9 HA 0.03 0.11 0.55 -0.75 4.34 4.27 2cpsA8 ALA 9 HB3 0.02 0.03 0.11 -0.04 1.41 1.52 2cpsA8 ALA 10 H 0.03 0.18 0.10 -0.55 8.40 8.17 2cpsA8 ALA 10 HA -0.01 0.03 0.40 -0.75 4.34 4.01 2cpsA8 ALA 10 HB3 -0.02 0.02 0.11 -0.04 1.41 1.47 2cpsA8 PHE 11 H 0.15 0.89 -0.35 -0.55 8.34 8.48 2cpsA8 PHE 11 HA -0.05 -0.00 0.38 -0.75 4.62 4.19 2cpsA8 PHE 11 HB2 -0.03 0.15 -0.20 -0.04 3.15 3.03 2cpsA8 PHE 11 HB3 -0.03 0.08 -0.11 -0.04 3.06 2.96 2cpsA8 PHE 11 HD2 -0.04 -0.03 -0.11 -0.04 7.28 7.07 2cpsA8 PHE 11 HE2 -0.03 -0.01 -0.04 -0.04 7.38 7.25 2cpsA8 PHE 11 HZ -0.03 -0.00 -0.03 -0.04 7.32 7.21 2cpsA8 ASN 12 H 0.13 0.44 -0.20 -0.55 8.53 8.35 2cpsA8 ASN 12 HA 0.08 0.04 0.51 -0.75 4.76 4.64 2cpsA8 ASN 12 HB2 0.05 0.17 0.22 -0.04 2.88 3.27 2cpsA8 ASN 12 HB3 0.03 0.03 0.13 -0.04 2.79 2.95 2cpsA8 ASN 12 HD21 0.02 0.01 -0.07 -0.04 7.03 6.95 2cpsA8 ASN 12 HD22 0.02 -0.02 -0.02 -0.04 7.74 7.68 2cpsA8 SER 13 H 0.03 0.60 -0.01 -0.55 8.46 8.54 2cpsA8 SER 13 HA 0.01 0.08 0.49 -0.75 4.49 4.31 2cpsA8 SER 13 HB2 -0.01 -0.00 -0.06 -0.04 3.95 3.84 2cpsA8 SER 13 HB3 0.00 -0.01 0.06 -0.04 3.93 3.94 2cpsA8 LEU 14 H -0.03 0.64 -0.15 -0.55 8.37 8.28 2cpsA8 LEU 14 HA -0.06 0.03 0.47 -0.75 4.35 4.04 2cpsA8 LEU 14 HB2 -0.13 -0.00 0.14 -0.04 1.64 1.61 2cpsA8 LEU 14 HB3 -0.20 0.07 0.17 -0.04 1.64 1.63 2cpsA8 LEU 14 HG -0.19 -0.09 -0.16 -0.04 1.64 1.16 2cpsA8 LEU 14 HD13 -0.11 -0.01 0.02 -0.04 0.93 0.79 2cpsA8 LEU 14 HD23 -0.34 -0.01 -0.05 -0.04 0.89 0.45 2cpsA8 GLN 15 H -0.03 0.46 -0.26 -0.55 8.47 8.10 2cpsA8 GLN 15 HA -0.05 0.01 0.34 -0.75 4.36 3.90 2cpsA8 GLN 15 HB2 0.07 0.12 0.16 -0.04 2.15 2.46 2cpsA8 GLN 15 HB3 0.04 0.15 0.09 -0.04 2.02 2.25 2cpsA8 GLN 15 HG2 0.05 -0.02 -0.16 -0.04 2.40 2.23 2cpsA8 GLN 15 HG3 0.07 -0.07 0.00 -0.04 2.39 2.36 2cpsA8 GLN 15 HE21 0.08 -0.06 -0.04 -0.04 6.97 6.91 2cpsA8 GLN 15 HE22 0.05 -0.00 -0.03 -0.04 7.69 7.67 2cpsA8 ALA 16 H 0.00 0.29 -0.60 -0.55 8.40 7.55 2cpsA8 ALA 16 HA 0.02 0.04 0.39 -0.75 4.34 4.03 2cpsA8 ALA 16 HB3 0.01 0.04 0.07 -0.04 1.41 1.50 2cpsA8 SER 17 H -0.02 0.41 -0.54 -0.55 8.46 7.78 2cpsA8 SER 17 HA 0.01 0.14 0.87 -0.75 4.49 4.76 2cpsA8 SER 17 HB2 -0.01 -0.07 0.09 -0.04 3.95 3.92 2cpsA8 SER 17 HB3 -0.01 0.03 0.04 -0.04 3.93 3.95 2cpsA8 ALA 18 H -0.03 0.67 0.07 -0.55 8.40 8.57 2cpsA8 ALA 18 HA 0.05 0.12 0.81 -0.75 4.34 4.57 2cpsA8 ALA 18 HB3 -0.11 -0.00 0.10 -0.04 1.41 1.35 2cpsA8 THR 19 H 0.06 0.42 -0.32 -0.55 8.28 7.89 2cpsA8 THR 19 HA 0.09 0.16 0.45 -0.75 4.39 4.33 2cpsA8 THR 19 HB 0.05 0.13 0.00 -0.04 4.32 4.46 2cpsA8 THR 19 HG23 0.05 0.01 -0.12 -0.04 1.22 1.12 2cpsA8 GLU 20 H 0.18 0.09 -0.59 -0.55 8.60 7.73 2cpsA8 GLU 20 HA 0.14 0.17 0.50 -0.75 4.29 4.34 2cpsA8 GLU 20 HB2 0.15 -0.00 0.05 -0.04 2.09 2.24 2cpsA8 GLU 20 HB3 0.13 0.01 -0.02 -0.04 1.99 2.07 2cpsA8 GLU 20 HG2 0.14 0.00 0.08 -0.04 2.34 2.51 2cpsA8 GLU 20 HG3 0.09 0.02 0.00 -0.04 2.34 2.41 2cpsA8 TYR 21 H 0.32 0.39 -0.49 -0.55 8.29 7.96 2cpsA8 TYR 21 HA 0.21 0.09 0.76 -0.75 4.56 4.87 2cpsA8 TYR 21 HB2 0.06 0.33 0.13 -0.04 3.06 3.53 2cpsA8 TYR 21 HB3 0.09 -0.09 0.14 -0.04 2.98 3.07 2cpsA8 TYR 21 HD2 0.06 -0.08 -0.07 -0.04 7.15 7.02 2cpsA8 TYR 21 HE2 0.01 0.01 -0.04 -0.04 6.85 6.79 2cpsA8 ILE 22 H 0.14 0.38 -0.33 -0.55 8.25 7.89 2cpsA8 ILE 22 HA 0.18 0.06 0.71 -0.75 4.18 4.37 2cpsA8 ILE 22 HB 0.06 0.15 0.27 -0.04 1.89 2.33 2cpsA8 ILE 22 HG12 0.13 -0.02 -0.04 -0.04 1.49 1.51 2cpsA8 ILE 22 HG13 0.11 0.00 0.08 -0.04 1.21 1.36 2cpsA8 ILE 22 HG23 0.10 -0.00 0.01 -0.04 0.93 1.00 2cpsA8 ILE 22 HD13 0.08 0.02 0.03 -0.04 0.88 0.96 2cpsA8 GLY 23 H 0.10 0.14 -0.02 -0.55 8.43 8.10 2cpsA8 GLY 23 HA2 -0.10 0.08 0.35 -0.51 4.01 3.82 2cpsA8 GLY 23 HA3 -0.40 0.21 0.44 -0.51 4.01 3.75 2cpsA8 TYR 24 H -0.22 0.22 -0.04 -0.55 8.29 7.70 2cpsA8 TYR 24 HA 0.05 0.20 0.76 -0.75 4.56 4.81 2cpsA8 TYR 24 HB2 -0.11 0.04 0.08 -0.04 3.06 3.03 2cpsA8 TYR 24 HB3 -0.04 0.04 0.09 -0.04 2.98 3.02 2cpsA8 TYR 24 HD2 -0.08 0.09 0.05 -0.04 7.15 7.17 2cpsA8 TYR 24 HE2 -0.03 0.05 -0.00 -0.04 6.85 6.83 2cpsA8 ALA 25 H 0.18 0.24 0.16 -0.55 8.40 8.44 2cpsA8 ALA 25 HA 0.16 0.10 0.48 -0.75 4.34 4.32 2cpsA8 ALA 25 HB3 0.23 0.04 0.19 -0.04 1.41 1.83 2cpsA8 TRP 26 H 0.30 0.04 -0.45 -0.55 7.97 7.30 2cpsA8 TRP 26 HA 0.03 0.09 0.41 -0.75 4.62 4.40 2cpsA8 TRP 26 HB2 -0.01 -0.01 -0.00 -0.04 3.23 3.16 2cpsA8 TRP 26 HB3 -0.00 0.09 -0.09 -0.04 3.23 3.19 2cpsA8 TRP 26 HD1 0.00 -0.05 -0.03 -0.04 7.22 7.10 2cpsA8 TRP 26 HE1 0.01 0.04 -0.02 -0.04 10.20 10.18 2cpsA8 TRP 26 HE3 0.01 -0.02 -0.07 -0.04 7.59 7.46 2cpsA8 TRP 26 HZ2 0.00 0.03 -0.02 -0.04 7.44 7.41 2cpsA8 TRP 26 HZ3 0.00 0.01 -0.02 -0.04 7.13 7.08 2cpsA8 TRP 26 HH2 0.00 0.02 -0.01 -0.04 7.19 7.16 2cpsA8 ALA 27 H 0.24 0.22 -0.26 -0.55 8.40 8.07 2cpsA8 ALA 27 HA 0.18 0.06 0.38 -0.75 4.34 4.20 2cpsA8 ALA 27 HB3 0.12 0.03 0.09 -0.04 1.41 1.61 2cpsA8 MET 28 H 0.12 0.18 -0.57 -0.55 8.47 7.64 2cpsA8 MET 28 HA 0.05 0.11 0.61 -0.75 4.52 4.54 2cpsA8 MET 28 HB2 0.09 0.03 0.17 -0.04 2.15 2.40 2cpsA8 MET 28 HB3 0.06 0.00 -0.04 -0.04 2.03 2.01 2cpsA8 MET 28 HG2 0.06 0.02 -0.03 -0.04 2.63 2.65 2cpsA8 MET 28 HG3 0.07 -0.00 -0.00 -0.04 2.56 2.58 2cpsA8 MET 28 HE3 0.04 0.00 -0.03 -0.04 2.10 2.07 2cpsA8 VAL 29 H 0.01 0.74 0.10 -0.55 8.24 8.54 2cpsA8 VAL 29 HA -0.07 0.01 0.40 -0.75 4.13 3.71 2cpsA8 VAL 29 HB -0.33 0.08 0.23 -0.04 2.12 2.06 2cpsA8 VAL 29 HG13 -0.35 -0.02 -0.04 -0.04 0.97 0.53 2cpsA8 VAL 29 HG23 -0.16 -0.03 0.01 -0.04 0.95 0.73 2cpsA8 VAL 30 H 0.01 0.55 -0.26 -0.55 8.24 7.98 2cpsA8 VAL 30 HA -0.01 0.02 0.43 -0.75 4.13 3.81 2cpsA8 VAL 30 HB 0.10 0.12 0.05 -0.04 2.12 2.34 2cpsA8 VAL 30 HG13 0.09 -0.01 -0.03 -0.04 0.97 0.97 2cpsA8 VAL 30 HG23 0.24 -0.01 0.03 -0.04 0.95 1.16 2cpsA8 VAL 31 H 0.03 0.31 -0.31 -0.55 8.24 7.72 2cpsA8 VAL 31 HA 0.02 0.03 0.49 -0.75 4.13 3.91 2cpsA8 VAL 31 HB 0.03 0.14 0.15 -0.04 2.12 2.40 2cpsA8 VAL 31 HG13 0.02 -0.03 0.10 -0.04 0.97 1.02 2cpsA8 VAL 31 HG23 0.04 -0.01 0.10 -0.04 0.95 1.04 2cpsA8 ILE 32 H -0.01 0.33 -0.57 -0.55 8.25 7.44 2cpsA8 ILE 32 HA -0.01 0.09 0.78 -0.75 4.18 4.29 2cpsA8 ILE 32 HB -0.03 0.12 0.13 -0.04 1.89 2.07 2cpsA8 ILE 32 HG12 0.01 -0.03 -0.09 -0.04 1.49 1.34 2cpsA8 ILE 32 HG13 0.01 0.30 -0.09 -0.04 1.21 1.38 2cpsA8 ILE 32 HG23 -0.03 -0.02 -0.10 -0.04 0.93 0.74 2cpsA8 ILE 32 HD13 0.02 -0.02 -0.09 -0.04 0.88 0.75 2cpsA8 VAL 33 H -0.04 0.61 0.13 -0.55 8.24 8.39 2cpsA8 VAL 33 HA -0.04 0.03 0.37 -0.75 4.13 3.73 2cpsA8 VAL 33 HB -0.02 0.06 0.13 -0.04 2.12 2.24 2cpsA8 VAL 33 HG13 -0.03 -0.01 -0.00 -0.04 0.97 0.89 2cpsA8 VAL 33 HG23 -0.09 -0.02 0.08 -0.04 0.95 0.88 2cpsA8 GLY 34 H -0.00 0.22 -0.42 -0.55 8.43 7.67 2cpsA8 GLY 34 HA2 0.00 0.14 0.69 -0.51 4.01 4.34 2cpsA8 GLY 34 HA3 0.01 0.08 0.27 -0.51 4.01 3.85 2cpsA8 ALA 35 H 0.00 0.25 -0.07 -0.55 8.40 8.03 2cpsA8 ALA 35 HA 0.00 -0.01 0.39 -0.75 4.34 3.96 2cpsA8 ALA 35 HB3 -0.00 0.10 0.19 -0.04 1.41 1.66 2cpsA8 THR 36 H -0.01 0.57 -0.64 -0.55 8.28 7.66 2cpsA8 THR 36 HA -0.00 -0.02 0.41 -0.75 4.39 4.03 2cpsA8 THR 36 HB -0.02 0.15 0.03 -0.04 4.32 4.44 2cpsA8 THR 36 HG23 -0.02 -0.03 -0.15 -0.04 1.22 0.99 2cpsA8 ILE 37 H 0.00 0.34 -0.11 -0.55 8.25 7.93 2cpsA8 ILE 37 HA 0.02 0.00 0.41 -0.75 4.18 3.86 2cpsA8 ILE 37 HB 0.01 0.13 0.22 -0.04 1.89 2.22 2cpsA8 ILE 37 HG12 0.00 -0.06 0.09 -0.04 1.49 1.48 2cpsA8 ILE 37 HG13 -0.00 0.26 0.25 -0.04 1.21 1.68 2cpsA8 ILE 37 HG23 0.02 -0.02 -0.04 -0.04 0.93 0.85 2cpsA8 ILE 37 HD13 0.01 -0.03 0.07 -0.04 0.88 0.88 2cpsA8 GLY 38 H 0.02 0.45 -0.34 -0.55 8.43 8.01 2cpsA8 GLY 38 HA2 0.05 0.04 0.39 -0.51 4.01 3.98 2cpsA8 GLY 38 HA3 0.03 0.04 0.30 -0.51 4.01 3.87 2cpsA8 ILE 39 H 0.02 0.53 0.09 -0.55 8.25 8.34 2cpsA8 ILE 39 HA 0.03 -0.01 0.37 -0.75 4.18 3.81 2cpsA8 ILE 39 HB 0.01 0.11 0.14 -0.04 1.89 2.11 2cpsA8 ILE 39 HG12 -0.05 -0.04 0.07 -0.04 1.49 1.43 2cpsA8 ILE 39 HG13 -0.03 -0.07 0.15 -0.04 1.21 1.22 2cpsA8 ILE 39 HG23 0.01 -0.02 -0.01 -0.04 0.93 0.86 2cpsA8 ILE 39 HD13 -0.01 -0.02 0.02 -0.04 0.88 0.83 2cpsA8 LYS 40 H 0.05 0.47 -0.53 -0.55 8.42 7.86 2cpsA8 LYS 40 HA 0.06 -0.02 0.42 -0.75 4.32 4.03 2cpsA8 LYS 40 HB2 0.03 0.30 0.14 -0.04 1.87 2.30 2cpsA8 LYS 40 HB3 0.04 0.07 0.12 -0.04 1.79 1.98 2cpsA8 LYS 40 HG2 0.02 -0.01 -0.03 -0.04 1.46 1.39 2cpsA8 LYS 40 HG3 0.03 -0.05 0.02 -0.04 1.46 1.41 2cpsA8 LYS 40 HD2 0.01 0.06 -0.04 -0.04 1.69 1.68 2cpsA8 LYS 40 HD3 0.00 -0.03 -0.02 -0.04 1.68 1.59 2cpsA8 LYS 40 HE2 0.02 0.01 -0.03 -0.04 2.99 2.95 2cpsA8 LYS 40 HE3 0.01 -0.04 -0.01 -0.04 2.99 2.91 2cpsA8 LEU 41 H 0.09 0.64 0.02 -0.55 8.37 8.58 2cpsA8 LEU 41 HA 0.12 -0.02 0.37 -0.75 4.35 4.07 2cpsA8 LEU 41 HB2 0.12 0.24 0.26 -0.04 1.64 2.21 2cpsA8 LEU 41 HB3 0.17 -0.08 0.03 -0.04 1.64 1.71 2cpsA8 LEU 41 HG 0.07 0.11 0.14 -0.04 1.64 1.92 2cpsA8 LEU 41 HD13 0.07 -0.02 0.01 -0.04 0.93 0.95 2cpsA8 LEU 41 HD23 0.12 -0.02 0.06 -0.04 0.89 1.00 2cpsA8 PHE 42 H 0.24 0.36 -0.70 -0.55 8.34 7.69 2cpsA8 PHE 42 HA 0.11 0.02 0.51 -0.75 4.62 4.50 2cpsA8 PHE 42 HB2 0.03 0.03 0.08 -0.04 3.15 3.26 2cpsA8 PHE 42 HB3 0.04 0.15 0.16 -0.04 3.06 3.36 2cpsA8 PHE 42 HD2 0.02 0.02 -0.08 -0.04 7.28 7.20 2cpsA8 PHE 42 HE2 0.01 0.00 -0.02 -0.04 7.38 7.33 2cpsA8 PHE 42 HZ 0.01 0.01 -0.01 -0.04 7.32 7.29 2cpsA8 LYS 43 H 0.21 0.55 0.10 -0.55 8.42 8.72 2cpsA8 LYS 43 HA 0.11 -0.06 0.39 -0.75 4.32 4.00 2cpsA8 LYS 43 HB2 0.07 0.18 0.17 -0.04 1.87 2.25 2cpsA8 LYS 43 HB3 0.05 -0.02 0.10 -0.04 1.79 1.87 2cpsA8 LYS 43 HG2 0.18 -0.06 0.11 -0.04 1.46 1.65 2cpsA8 LYS 43 HG3 0.09 0.03 0.07 -0.04 1.46 1.60 2cpsA8 LYS 43 HD2 0.05 -0.01 0.04 -0.04 1.69 1.73 2cpsA8 LYS 43 HD3 0.08 -0.03 0.06 -0.04 1.68 1.75 2cpsA8 LYS 43 HE2 0.04 -0.02 0.01 -0.04 2.99 2.98 2cpsA8 LYS 43 HE3 0.06 -0.01 0.01 -0.04 2.99 3.01 2cpsA8 LYS 44 H 0.05 0.24 -0.79 -0.55 8.42 7.37 2cpsA8 LYS 44 HA -0.07 0.18 0.44 -0.75 4.32 4.12 2cpsA8 LYS 44 HB2 -0.00 0.15 0.07 -0.04 1.87 2.04 2cpsA8 LYS 44 HB3 -0.22 -0.02 -0.08 -0.04 1.79 1.43 2cpsA8 LYS 44 HG2 -0.06 -0.04 -0.03 -0.04 1.46 1.28 2cpsA8 LYS 44 HG3 -0.05 0.03 -0.05 -0.04 1.46 1.35 2cpsA8 LYS 44 HD2 0.01 -0.04 -0.13 -0.04 1.69 1.49 2cpsA8 LYS 44 HD3 0.04 0.13 -0.14 -0.04 1.68 1.66 2cpsA8 LYS 44 HE2 -0.00 -0.03 -0.07 -0.04 2.99 2.84 2cpsA8 LYS 44 HE3 0.02 -0.06 -0.19 -0.04 2.99 2.72 2cpsA8 PHE 45 H 0.08 0.31 -0.01 -0.55 8.34 8.16 2cpsA8 PHE 45 HA -0.09 0.10 0.60 -0.75 4.62 4.48 2cpsA8 PHE 45 HB2 -0.21 0.08 0.24 -0.04 3.15 3.22 2cpsA8 PHE 45 HB3 -0.19 -0.03 0.00 -0.04 3.06 2.80 2cpsA8 PHE 45 HD2 -0.06 0.13 0.08 -0.04 7.28 7.39 2cpsA8 PHE 45 HE2 -0.02 -0.02 0.01 -0.04 7.38 7.30 2cpsA8 PHE 45 HZ -0.02 -0.03 -0.00 -0.04 7.32 7.23 2cpsA8 THR 46 H -0.18 0.73 0.13 -0.55 8.28 8.40 2cpsA8 THR 46 HA -0.12 0.10 0.63 -0.75 4.39 4.26 2cpsA8 THR 46 HB -0.10 -0.03 0.03 -0.04 4.32 4.17 2cpsA8 THR 46 HG23 -1.29 -0.02 0.01 -0.04 1.22 -0.12 2cpsA8 SER 47 H -0.04 0.16 -0.27 -0.55 8.46 7.77 2cpsA8 SER 47 HA -0.01 0.11 0.79 -0.75 4.49 4.63 2cpsA8 SER 47 HB2 0.04 -0.10 0.22 -0.04 3.95 4.07 2cpsA8 SER 47 HB3 0.01 -0.02 0.30 -0.04 3.93 4.19 2cpsA8 LYS 48 H -0.04 0.25 -0.73 -0.55 8.42 7.34 2cpsA8 LYS 48 HA -0.09 0.32 0.39 -0.75 4.32 4.18 2cpsA8 LYS 48 HB2 -0.05 -0.13 0.04 -0.04 1.87 1.70 2cpsA8 LYS 48 HB3 -0.08 -0.04 0.05 -0.04 1.79 1.68 2cpsA8 LYS 48 HG2 -0.10 0.17 0.02 -0.04 1.46 1.51 2cpsA8 LYS 48 HG3 -0.04 0.01 -0.08 -0.04 1.46 1.31 2cpsA8 LYS 48 HD2 -0.02 -0.05 0.07 -0.04 1.69 1.65 2cpsA8 LYS 48 HD3 -0.07 -0.09 0.04 -0.04 1.68 1.53 2cpsA8 LYS 48 HE2 0.01 0.10 0.22 -0.04 2.99 3.28 2cpsA8 LYS 48 HE3 -0.02 -0.10 0.07 -0.04 2.99 2.89 2cpsA8 ALA 49 H -0.03 0.05 -0.21 -0.55 8.40 7.67 2cpsA8 ALA 49 HA -0.02 -0.00 0.32 -0.75 4.34 3.88 2cpsA8 ALA 49 HB3 -0.01 -0.01 0.01 -0.04 1.41 1.36 2cpsA8 SER 50 H -0.02 0.07 -0.58 -0.55 8.46 7.39 2cpsA8 SER 50 HA -0.00 0.01 0.17 -0.75 4.49 3.91 2cpsA8 SER 50 HB2 -0.01 -0.14 0.07 -0.04 3.95 3.82 2cpsA8 SER 50 HB3 -0.02 0.16 -0.04 -0.04 3.93 3.99