============================================================================= 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 40.102 5.213 12.280 -99.200 -91.000 TYR 21 0.840 32.351 10.036 2.974 -99.200 -91.000 TYR 24 0.840 28.106 4.849 0.494 -99.200 -91.000 TRP 26 1.040 35.684 -0.506 5.225 -99.200 -91.000 TRP6 26 1.020 37.271 -2.266 5.169 -99.200 -91.000 PHE 42 1.000 62.778 3.706 -3.011 -99.200 -91.000 PHE 45 1.000 63.831 -5.546 -3.259 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2cpsA4 ALA 1 HA -0.00 -0.14 0.19 -0.75 4.34 3.64 2cpsA4 ALA 1 HB3 -0.00 -0.02 0.02 -0.04 1.41 1.37 2cpsA4 GLU 2 H -0.00 0.03 0.02 -0.55 8.60 8.11 2cpsA4 GLU 2 HA -0.00 -0.12 0.40 -0.75 4.29 3.82 2cpsA4 GLU 2 HB2 -0.00 0.01 -0.43 -0.04 2.09 1.62 2cpsA4 GLU 2 HB3 -0.00 0.09 0.17 -0.04 1.99 2.21 2cpsA4 GLU 2 HG2 -0.00 0.01 -0.04 -0.04 2.34 2.27 2cpsA4 GLU 2 HG3 -0.00 -0.13 0.00 -0.04 2.34 2.16 2cpsA4 GLY 3 H -0.00 0.03 0.10 -0.55 8.43 8.02 2cpsA4 GLY 3 HA2 -0.01 0.20 0.58 -0.51 4.01 4.28 2cpsA4 GLY 3 HA3 -0.01 0.07 0.28 -0.51 4.01 3.84 2cpsA4 ASP 4 H -0.01 0.05 -0.02 -0.55 8.40 7.88 2cpsA4 ASP 4 HA -0.01 0.20 0.71 -0.75 4.63 4.78 2cpsA4 ASP 4 HB2 -0.00 -0.01 -0.18 -0.04 2.71 2.48 2cpsA4 ASP 4 HB3 -0.00 -0.02 0.17 -0.04 2.70 2.81 2cpsA4 ASP 5 H -0.01 0.20 -0.05 -0.55 8.40 7.99 2cpsA4 ASP 5 HA -0.01 0.08 0.37 -0.75 4.63 4.32 2cpsA4 ASP 5 HB2 -0.02 0.08 0.10 -0.04 2.71 2.83 2cpsA4 ASP 5 HB3 -0.03 0.03 0.15 -0.04 2.70 2.81 2cpsA4 PRO 6 HA 0.00 0.13 0.59 -0.51 4.44 4.65 2cpsA4 PRO 6 HB2 0.00 -0.01 0.20 -0.04 2.28 2.43 2cpsA4 PRO 6 HB3 0.00 0.08 0.17 -0.04 2.02 2.23 2cpsA4 PRO 6 HG2 0.00 0.01 0.04 -0.04 2.03 2.04 2cpsA4 PRO 6 HG3 -0.00 0.06 0.13 -0.04 2.03 2.17 2cpsA4 PRO 6 HD2 -0.00 0.03 0.17 -0.04 3.68 3.84 2cpsA4 PRO 6 HD3 -0.00 0.20 0.20 -0.04 3.65 4.00 2cpsA4 ALA 7 H 0.00 0.14 -0.56 -0.55 8.40 7.43 2cpsA4 ALA 7 HA 0.02 0.17 0.69 -0.75 4.34 4.47 2cpsA4 ALA 7 HB3 0.01 0.03 0.08 -0.04 1.41 1.49 2cpsA4 LYS 8 H 0.02 0.23 -0.60 -0.55 8.42 7.52 2cpsA4 LYS 8 HA 0.06 0.09 0.39 -0.75 4.32 4.10 2cpsA4 LYS 8 HB2 0.03 0.04 0.04 -0.04 1.87 1.94 2cpsA4 LYS 8 HB3 0.06 0.01 -0.01 -0.04 1.79 1.81 2cpsA4 LYS 8 HG2 -0.00 0.18 0.06 -0.04 1.46 1.65 2cpsA4 LYS 8 HG3 0.00 0.04 0.02 -0.04 1.46 1.49 2cpsA4 LYS 8 HD2 -0.05 -0.04 -0.04 -0.04 1.69 1.52 2cpsA4 LYS 8 HD3 -0.06 0.05 0.00 -0.04 1.68 1.63 2cpsA4 LYS 8 HE2 0.11 -0.12 0.13 -0.04 2.99 3.07 2cpsA4 LYS 8 HE3 -0.12 0.03 0.01 -0.04 2.99 2.87 2cpsA4 ALA 9 H 0.04 0.21 -0.30 -0.55 8.40 7.79 2cpsA4 ALA 9 HA 0.04 0.08 0.37 -0.75 4.34 4.07 2cpsA4 ALA 9 HB3 0.02 0.06 0.04 -0.04 1.41 1.49 2cpsA4 ALA 10 H 0.04 0.19 -0.30 -0.55 8.40 7.78 2cpsA4 ALA 10 HA 0.02 0.06 0.34 -0.75 4.34 4.00 2cpsA4 ALA 10 HB3 0.04 0.04 0.06 -0.04 1.41 1.50 2cpsA4 PHE 11 H 0.17 0.24 -0.34 -0.55 8.34 7.87 2cpsA4 PHE 11 HA -0.02 0.07 0.46 -0.75 4.62 4.38 2cpsA4 PHE 11 HB2 -0.02 -0.00 0.09 -0.04 3.15 3.18 2cpsA4 PHE 11 HB3 -0.01 0.12 0.16 -0.04 3.06 3.29 2cpsA4 PHE 11 HD2 -0.02 0.01 -0.05 -0.04 7.28 7.18 2cpsA4 PHE 11 HE2 -0.02 0.01 -0.02 -0.04 7.38 7.30 2cpsA4 PHE 11 HZ -0.02 0.01 -0.02 -0.04 7.32 7.25 2cpsA4 ASN 12 H 0.13 0.61 0.00 -0.55 8.53 8.72 2cpsA4 ASN 12 HA -0.08 0.03 0.46 -0.75 4.76 4.42 2cpsA4 ASN 12 HB2 0.09 0.07 0.10 -0.04 2.88 3.10 2cpsA4 ASN 12 HB3 0.02 0.04 0.05 -0.04 2.79 2.87 2cpsA4 ASN 12 HD21 0.05 -0.01 -0.03 -0.04 7.03 7.00 2cpsA4 ASN 12 HD22 0.03 0.01 -0.02 -0.04 7.74 7.72 2cpsA4 SER 13 H -0.01 0.92 -0.08 -0.55 8.46 8.74 2cpsA4 SER 13 HA -0.03 0.02 0.32 -0.75 4.49 4.05 2cpsA4 SER 13 HB2 -0.01 0.17 0.05 -0.04 3.95 4.12 2cpsA4 SER 13 HB3 -0.03 0.05 -0.06 -0.04 3.93 3.85 2cpsA4 LEU 14 H -0.12 0.30 -0.67 -0.55 8.37 7.34 2cpsA4 LEU 14 HA -0.10 0.03 0.47 -0.75 4.35 3.99 2cpsA4 LEU 14 HB2 -0.13 0.05 0.12 -0.04 1.64 1.64 2cpsA4 LEU 14 HB3 -0.28 0.27 0.16 -0.04 1.64 1.74 2cpsA4 LEU 14 HG -0.18 -0.01 -0.25 -0.04 1.64 1.16 2cpsA4 LEU 14 HD13 -0.18 -0.03 0.09 -0.04 0.93 0.76 2cpsA4 LEU 14 HD23 -0.16 -0.01 0.01 -0.04 0.89 0.68 2cpsA4 GLN 15 H -0.19 0.35 -0.14 -0.55 8.47 7.94 2cpsA4 GLN 15 HA -0.09 0.07 0.44 -0.75 4.36 4.02 2cpsA4 GLN 15 HB2 -0.23 0.01 0.10 -0.04 2.15 1.99 2cpsA4 GLN 15 HB3 -0.11 0.10 0.12 -0.04 2.02 2.09 2cpsA4 GLN 15 HG2 -0.03 -0.02 -0.05 -0.04 2.40 2.26 2cpsA4 GLN 15 HG3 -0.04 -0.03 0.03 -0.04 2.39 2.32 2cpsA4 GLN 15 HE21 0.02 -0.01 -0.00 -0.04 6.97 6.94 2cpsA4 GLN 15 HE22 0.04 -0.01 -0.01 -0.04 7.69 7.67 2cpsA4 ALA 16 H -0.06 0.50 -0.22 -0.55 8.40 8.07 2cpsA4 ALA 16 HA -0.02 0.09 0.54 -0.75 4.34 4.20 2cpsA4 ALA 16 HB3 -0.02 -0.00 0.07 -0.04 1.41 1.42 2cpsA4 SER 17 H -0.03 0.08 -0.96 -0.55 8.46 7.00 2cpsA4 SER 17 HA -0.01 0.16 0.84 -0.75 4.49 4.73 2cpsA4 SER 17 HB2 -0.04 0.29 0.10 -0.04 3.95 4.26 2cpsA4 SER 17 HB3 -0.03 -0.07 -0.02 -0.04 3.93 3.77 2cpsA4 ALA 18 H -0.04 0.58 0.10 -0.55 8.40 8.49 2cpsA4 ALA 18 HA 0.08 0.14 0.84 -0.75 4.34 4.64 2cpsA4 ALA 18 HB3 -0.06 0.04 0.19 -0.04 1.41 1.53 2cpsA4 THR 19 H 0.04 0.41 -0.32 -0.55 8.28 7.87 2cpsA4 THR 19 HA 0.03 0.15 0.48 -0.75 4.39 4.30 2cpsA4 THR 19 HB 0.01 -0.03 0.10 -0.04 4.32 4.36 2cpsA4 THR 19 HG23 0.01 0.02 0.00 -0.04 1.22 1.21 2cpsA4 GLU 20 H 0.13 0.12 -0.44 -0.55 8.60 7.87 2cpsA4 GLU 20 HA 0.04 0.14 0.57 -0.75 4.29 4.28 2cpsA4 GLU 20 HB2 0.13 0.01 0.08 -0.04 2.09 2.26 2cpsA4 GLU 20 HB3 0.12 0.03 0.01 -0.04 1.99 2.11 2cpsA4 GLU 20 HG2 0.08 0.04 0.04 -0.04 2.34 2.45 2cpsA4 GLU 20 HG3 0.16 -0.01 0.10 -0.04 2.34 2.56 2cpsA4 TYR 21 H 0.21 0.45 -0.55 -0.55 8.29 7.84 2cpsA4 TYR 21 HA 0.13 0.10 0.80 -0.75 4.56 4.84 2cpsA4 TYR 21 HB2 0.01 0.38 0.16 -0.04 3.06 3.57 2cpsA4 TYR 21 HB3 0.03 -0.07 0.23 -0.04 2.98 3.13 2cpsA4 TYR 21 HD2 0.06 -0.09 -0.03 -0.04 7.15 7.05 2cpsA4 TYR 21 HE2 0.04 0.01 -0.02 -0.04 6.85 6.84 2cpsA4 ILE 22 H -0.06 0.30 -0.28 -0.55 8.25 7.66 2cpsA4 ILE 22 HA 0.14 0.17 0.65 -0.75 4.18 4.38 2cpsA4 ILE 22 HB -0.07 0.06 0.16 -0.04 1.89 2.00 2cpsA4 ILE 22 HG12 0.03 -0.04 0.04 -0.04 1.49 1.48 2cpsA4 ILE 22 HG13 0.01 0.06 0.10 -0.04 1.21 1.33 2cpsA4 ILE 22 HG23 -0.01 0.01 -0.11 -0.04 0.93 0.77 2cpsA4 ILE 22 HD13 0.07 0.00 0.02 -0.04 0.88 0.93 2cpsA4 GLY 23 H -0.46 0.17 -0.04 -0.55 8.43 7.55 2cpsA4 GLY 23 HA2 -0.14 0.19 0.63 -0.51 4.01 4.19 2cpsA4 GLY 23 HA3 -0.40 0.08 0.31 -0.51 4.01 3.49 2cpsA4 TYR 24 H -0.25 -0.03 -0.54 -0.55 8.29 6.92 2cpsA4 TYR 24 HA 0.04 0.26 0.95 -0.75 4.56 5.06 2cpsA4 TYR 24 HB2 -0.17 0.03 0.03 -0.04 3.06 2.90 2cpsA4 TYR 24 HB3 -0.07 0.04 0.06 -0.04 2.98 2.97 2cpsA4 TYR 24 HD2 -0.17 0.13 -0.04 -0.04 7.15 7.03 2cpsA4 TYR 24 HE2 -0.06 0.04 0.04 -0.04 6.85 6.82 2cpsA4 ALA 25 H 0.16 0.21 -0.02 -0.55 8.40 8.20 2cpsA4 ALA 25 HA 0.19 0.06 0.47 -0.75 4.34 4.31 2cpsA4 ALA 25 HB3 0.24 0.03 0.20 -0.04 1.41 1.83 2cpsA4 TRP 26 H 0.30 0.10 -0.59 -0.55 7.97 7.24 2cpsA4 TRP 26 HA 0.04 0.10 0.53 -0.75 4.62 4.54 2cpsA4 TRP 26 HB2 -0.00 0.13 0.02 -0.04 3.23 3.34 2cpsA4 TRP 26 HB3 0.02 0.02 -0.11 -0.04 3.23 3.12 2cpsA4 TRP 26 HD1 0.00 0.13 0.10 -0.04 7.22 7.40 2cpsA4 TRP 26 HE1 0.03 -0.00 0.01 -0.04 10.20 10.20 2cpsA4 TRP 26 HE3 0.02 -0.03 -0.00 -0.04 7.59 7.53 2cpsA4 TRP 26 HZ2 0.04 0.01 -0.00 -0.04 7.44 7.44 2cpsA4 TRP 26 HZ3 0.02 0.00 -0.01 -0.04 7.13 7.10 2cpsA4 TRP 26 HH2 0.02 0.01 -0.01 -0.04 7.19 7.18 2cpsA4 ALA 27 H 0.23 0.27 -0.34 -0.55 8.40 8.01 2cpsA4 ALA 27 HA 0.17 0.08 0.42 -0.75 4.34 4.26 2cpsA4 ALA 27 HB3 0.12 0.05 0.08 -0.04 1.41 1.62 2cpsA4 MET 28 H 0.10 0.20 -0.48 -0.55 8.47 7.74 2cpsA4 MET 28 HA 0.04 0.12 0.59 -0.75 4.52 4.53 2cpsA4 MET 28 HB2 0.07 0.07 0.12 -0.04 2.15 2.37 2cpsA4 MET 28 HB3 0.03 0.02 -0.06 -0.04 2.03 1.98 2cpsA4 MET 28 HG2 0.06 0.02 -0.03 -0.04 2.63 2.64 2cpsA4 MET 28 HG3 0.06 0.01 0.00 -0.04 2.56 2.60 2cpsA4 MET 28 HE3 0.02 0.00 -0.02 -0.04 2.10 2.07 2cpsA4 VAL 29 H -0.03 0.33 -0.13 -0.55 8.24 7.87 2cpsA4 VAL 29 HA -0.09 0.04 0.40 -0.75 4.13 3.72 2cpsA4 VAL 29 HB -0.36 0.15 0.18 -0.04 2.12 2.05 2cpsA4 VAL 29 HG13 -0.37 -0.01 -0.05 -0.04 0.97 0.50 2cpsA4 VAL 29 HG23 -0.32 0.03 0.10 -0.04 0.95 0.72 2cpsA4 VAL 30 H 0.04 0.33 -0.47 -0.55 8.24 7.59 2cpsA4 VAL 30 HA 0.04 0.05 0.43 -0.75 4.13 3.89 2cpsA4 VAL 30 HB 0.08 0.17 0.05 -0.04 2.12 2.39 2cpsA4 VAL 30 HG13 0.07 -0.01 -0.02 -0.04 0.97 0.97 2cpsA4 VAL 30 HG23 0.20 0.06 0.05 -0.04 0.95 1.22 2cpsA4 VAL 31 H 0.03 0.29 -0.33 -0.55 8.24 7.68 2cpsA4 VAL 31 HA 0.02 0.07 0.53 -0.75 4.13 4.00 2cpsA4 VAL 31 HB 0.02 0.15 0.17 -0.04 2.12 2.42 2cpsA4 VAL 31 HG13 0.02 -0.02 0.05 -0.04 0.97 0.98 2cpsA4 VAL 31 HG23 0.03 0.05 0.08 -0.04 0.95 1.07 2cpsA4 ILE 32 H -0.01 0.28 -0.40 -0.55 8.25 7.57 2cpsA4 ILE 32 HA -0.00 0.10 0.76 -0.75 4.18 4.28 2cpsA4 ILE 32 HB -0.03 0.07 0.11 -0.04 1.89 2.00 2cpsA4 ILE 32 HG12 -0.00 -0.01 -0.07 -0.04 1.49 1.36 2cpsA4 ILE 32 HG13 -0.01 0.27 -0.05 -0.04 1.21 1.39 2cpsA4 ILE 32 HG23 -0.02 -0.02 -0.01 -0.04 0.93 0.84 2cpsA4 ILE 32 HD13 -0.01 -0.02 -0.07 -0.04 0.88 0.74 2cpsA4 VAL 33 H -0.02 0.56 0.02 -0.55 8.24 8.25 2cpsA4 VAL 33 HA -0.02 0.03 0.41 -0.75 4.13 3.80 2cpsA4 VAL 33 HB 0.01 0.09 0.17 -0.04 2.12 2.35 2cpsA4 VAL 33 HG13 0.01 -0.01 -0.05 -0.04 0.97 0.88 2cpsA4 VAL 33 HG23 -0.05 -0.04 0.02 -0.04 0.95 0.84 2cpsA4 GLY 34 H 0.01 0.24 -0.43 -0.55 8.43 7.70 2cpsA4 GLY 34 HA2 0.02 0.10 0.50 -0.51 4.01 4.11 2cpsA4 GLY 34 HA3 0.02 0.11 0.26 -0.51 4.01 3.89 2cpsA4 ALA 35 H 0.01 0.28 -0.12 -0.55 8.40 8.02 2cpsA4 ALA 35 HA 0.01 0.02 0.36 -0.75 4.34 3.97 2cpsA4 ALA 35 HB3 0.00 0.06 0.13 -0.04 1.41 1.55 2cpsA4 THR 36 H 0.00 0.31 -0.81 -0.55 8.28 7.24 2cpsA4 THR 36 HA 0.01 -0.00 0.43 -0.75 4.39 4.07 2cpsA4 THR 36 HB 0.00 0.35 0.12 -0.04 4.32 4.75 2cpsA4 THR 36 HG23 0.00 -0.03 -0.06 -0.04 1.22 1.10 2cpsA4 ILE 37 H 0.02 0.44 -0.06 -0.55 8.25 8.10 2cpsA4 ILE 37 HA 0.03 -0.01 0.41 -0.75 4.18 3.86 2cpsA4 ILE 37 HB 0.02 0.16 0.18 -0.04 1.89 2.22 2cpsA4 ILE 37 HG12 0.02 -0.05 0.07 -0.04 1.49 1.49 2cpsA4 ILE 37 HG13 0.02 0.24 0.22 -0.04 1.21 1.65 2cpsA4 ILE 37 HG23 0.03 -0.02 -0.02 -0.04 0.93 0.88 2cpsA4 ILE 37 HD13 0.02 -0.02 0.03 -0.04 0.88 0.86 2cpsA4 GLY 38 H 0.03 0.32 -0.55 -0.55 8.43 7.69 2cpsA4 GLY 38 HA2 0.05 0.05 0.43 -0.51 4.01 4.03 2cpsA4 GLY 38 HA3 0.03 0.06 0.30 -0.51 4.01 3.88 2cpsA4 ILE 39 H 0.03 0.48 0.08 -0.55 8.25 8.28 2cpsA4 ILE 39 HA 0.05 0.04 0.44 -0.75 4.18 3.96 2cpsA4 ILE 39 HB 0.03 0.08 0.17 -0.04 1.89 2.13 2cpsA4 ILE 39 HG12 -0.02 -0.02 0.06 -0.04 1.49 1.47 2cpsA4 ILE 39 HG13 0.00 -0.03 0.12 -0.04 1.21 1.25 2cpsA4 ILE 39 HG23 0.04 -0.02 -0.00 -0.04 0.93 0.91 2cpsA4 ILE 39 HD13 0.00 0.06 0.00 -0.04 0.88 0.90 2cpsA4 LYS 40 H 0.05 0.66 -0.12 -0.55 8.42 8.46 2cpsA4 LYS 40 HA 0.07 -0.01 0.38 -0.75 4.32 4.00 2cpsA4 LYS 40 HB2 0.03 0.23 0.12 -0.04 1.87 2.20 2cpsA4 LYS 40 HB3 0.04 0.06 0.01 -0.04 1.79 1.86 2cpsA4 LYS 40 HG2 0.02 0.00 -0.05 -0.04 1.46 1.39 2cpsA4 LYS 40 HG3 0.03 -0.06 0.04 -0.04 1.46 1.42 2cpsA4 LYS 40 HD2 0.01 0.03 -0.03 -0.04 1.69 1.67 2cpsA4 LYS 40 HD3 0.01 -0.01 -0.02 -0.04 1.68 1.62 2cpsA4 LYS 40 HE2 0.03 -0.01 -0.01 -0.04 2.99 2.96 2cpsA4 LYS 40 HE3 0.01 -0.00 -0.01 -0.04 2.99 2.94 2cpsA4 LEU 41 H 0.09 0.44 -0.42 -0.55 8.37 7.93 2cpsA4 LEU 41 HA 0.13 -0.02 0.37 -0.75 4.35 4.08 2cpsA4 LEU 41 HB2 0.12 0.32 0.23 -0.04 1.64 2.27 2cpsA4 LEU 41 HB3 0.18 -0.08 0.05 -0.04 1.64 1.74 2cpsA4 LEU 41 HG 0.08 0.25 0.17 -0.04 1.64 2.09 2cpsA4 LEU 41 HD13 0.08 -0.03 0.02 -0.04 0.93 0.95 2cpsA4 LEU 41 HD23 0.14 -0.03 0.06 -0.04 0.89 1.01 2cpsA4 PHE 42 H 0.24 0.41 -0.59 -0.55 8.34 7.84 2cpsA4 PHE 42 HA 0.10 0.07 0.63 -0.75 4.62 4.66 2cpsA4 PHE 42 HB2 0.03 0.01 0.12 -0.04 3.15 3.27 2cpsA4 PHE 42 HB3 0.03 0.20 0.25 -0.04 3.06 3.51 2cpsA4 PHE 42 HD2 0.02 0.01 -0.03 -0.04 7.28 7.24 2cpsA4 PHE 42 HE2 0.01 0.00 -0.02 -0.04 7.38 7.33 2cpsA4 PHE 42 HZ 0.01 0.00 -0.02 -0.04 7.32 7.28 2cpsA4 LYS 43 H 0.22 0.46 0.13 -0.55 8.42 8.67 2cpsA4 LYS 43 HA -0.05 0.02 0.36 -0.75 4.32 3.91 2cpsA4 LYS 43 HB2 0.07 0.07 0.12 -0.04 1.87 2.09 2cpsA4 LYS 43 HB3 0.04 -0.01 0.08 -0.04 1.79 1.85 2cpsA4 LYS 43 HG2 0.31 -0.05 0.05 -0.04 1.46 1.73 2cpsA4 LYS 43 HG3 0.13 0.01 0.00 -0.04 1.46 1.56 2cpsA4 LYS 43 HD2 0.06 -0.00 0.01 -0.04 1.69 1.72 2cpsA4 LYS 43 HD3 0.08 0.00 0.02 -0.04 1.68 1.75 2cpsA4 LYS 43 HE2 0.08 -0.01 -0.01 -0.04 2.99 3.01 2cpsA4 LYS 43 HE3 0.11 0.00 -0.01 -0.04 2.99 3.06 2cpsA4 LYS 44 H 0.03 0.31 -0.70 -0.55 8.42 7.51 2cpsA4 LYS 44 HA -0.07 0.09 0.61 -0.75 4.32 4.20 2cpsA4 LYS 44 HB2 -0.01 0.24 0.06 -0.04 1.87 2.12 2cpsA4 LYS 44 HB3 -0.16 0.03 -0.02 -0.04 1.79 1.60 2cpsA4 LYS 44 HG2 -0.06 -0.02 -0.00 -0.04 1.46 1.34 2cpsA4 LYS 44 HG3 -0.08 -0.02 -0.03 -0.04 1.46 1.29 2cpsA4 LYS 44 HD2 -0.26 0.01 -0.09 -0.04 1.69 1.31 2cpsA4 LYS 44 HD3 -0.12 -0.01 0.04 -0.04 1.68 1.54 2cpsA4 LYS 44 HE2 -0.18 -0.00 -0.02 -0.04 2.99 2.75 2cpsA4 LYS 44 HE3 -0.10 -0.01 -0.01 -0.04 2.99 2.83 2cpsA4 PHE 45 H 0.10 0.37 -0.03 -0.55 8.34 8.22 2cpsA4 PHE 45 HA -0.07 0.08 0.57 -0.75 4.62 4.44 2cpsA4 PHE 45 HB2 -0.11 0.15 0.27 -0.04 3.15 3.42 2cpsA4 PHE 45 HB3 -0.10 -0.03 0.02 -0.04 3.06 2.92 2cpsA4 PHE 45 HD2 -0.02 0.19 0.14 -0.04 7.28 7.54 2cpsA4 PHE 45 HE2 -0.00 -0.02 0.03 -0.04 7.38 7.35 2cpsA4 PHE 45 HZ -0.00 -0.03 0.02 -0.04 7.32 7.27 2cpsA4 THR 46 H -0.16 0.51 -0.09 -0.55 8.28 7.99 2cpsA4 THR 46 HA -0.12 0.11 0.57 -0.75 4.39 4.19 2cpsA4 THR 46 HB -0.26 -0.04 0.09 -0.04 4.32 4.07 2cpsA4 THR 46 HG23 -0.98 -0.02 -0.02 -0.04 1.22 0.16 2cpsA4 SER 47 H -0.08 0.14 -0.66 -0.55 8.46 7.31 2cpsA4 SER 47 HA -0.04 0.07 0.62 -0.75 4.49 4.38 2cpsA4 SER 47 HB2 -0.06 0.11 0.21 -0.04 3.95 4.17 2cpsA4 SER 47 HB3 -0.04 -0.07 -0.00 -0.04 3.93 3.77 2cpsA4 LYS 48 H -0.07 0.25 -0.20 -0.55 8.42 7.85 2cpsA4 LYS 48 HA -0.05 0.01 0.28 -0.75 4.32 3.80 2cpsA4 LYS 48 HB2 -0.03 0.11 0.04 -0.04 1.87 1.96 2cpsA4 LYS 48 HB3 -0.04 -0.01 0.01 -0.04 1.79 1.71 2cpsA4 LYS 48 HG2 -0.12 0.10 0.16 -0.04 1.46 1.55 2cpsA4 LYS 48 HG3 -0.16 -0.02 0.13 -0.04 1.46 1.36 2cpsA4 LYS 48 HD2 -0.09 -0.03 0.03 -0.04 1.69 1.55 2cpsA4 LYS 48 HD3 -0.08 -0.01 0.04 -0.04 1.68 1.60 2cpsA4 LYS 48 HE2 -0.25 -0.02 -0.00 -0.04 2.99 2.67 2cpsA4 LYS 48 HE3 -0.12 -0.05 0.01 -0.04 2.99 2.79 2cpsA4 ALA 49 H -0.03 0.06 -0.81 -0.55 8.40 7.07 2cpsA4 ALA 49 HA -0.01 -0.03 0.27 -0.75 4.34 3.82 2cpsA4 ALA 49 HB3 -0.02 -0.01 0.01 -0.04 1.41 1.35 2cpsA4 SER 50 H -0.02 0.19 -0.20 -0.55 8.46 7.88 2cpsA4 SER 50 HA -0.01 0.02 0.24 -0.75 4.49 3.99 2cpsA4 SER 50 HB2 -0.02 0.05 0.06 -0.04 3.95 4.00 2cpsA4 SER 50 HB3 -0.01 -0.05 0.07 -0.04 3.93 3.89