============================================================================= 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 17.581 13.379 11.986 -99.200 -91.000 TYR 21 0.840 27.185 8.237 -1.135 -99.200 -91.000 TYR 24 0.840 29.684 2.715 -5.898 -99.200 -91.000 TRP 26 1.040 34.438 -2.286 2.466 -99.200 -91.000 TRP6 26 1.020 36.209 -3.728 3.103 -99.200 -91.000 PHE 42 1.000 60.801 1.574 -6.278 -99.200 -91.000 PHE 45 1.000 62.733 -6.579 -3.869 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2cpsA1 ALA 1 HA 0.00 -0.08 0.21 -0.75 4.34 3.72 2cpsA1 ALA 1 HB3 0.00 -0.00 0.01 -0.04 1.41 1.38 2cpsA1 GLU 2 H 0.00 0.12 0.03 -0.55 8.60 8.20 2cpsA1 GLU 2 HA 0.00 0.12 0.39 -0.75 4.29 4.05 2cpsA1 GLU 2 HB2 0.00 -0.00 0.15 -0.04 2.09 2.20 2cpsA1 GLU 2 HB3 0.00 0.03 0.11 -0.04 1.99 2.09 2cpsA1 GLU 2 HG2 0.00 -0.05 0.07 -0.04 2.34 2.33 2cpsA1 GLU 2 HG3 0.00 -0.01 0.12 -0.04 2.34 2.41 2cpsA1 GLY 3 H 0.01 0.95 0.22 -0.55 8.43 9.06 2cpsA1 GLY 3 HA2 0.01 0.08 0.87 -0.51 4.01 4.45 2cpsA1 GLY 3 HA3 0.01 0.03 0.28 -0.51 4.01 3.82 2cpsA1 ASP 4 H 0.01 0.20 0.07 -0.55 8.40 8.13 2cpsA1 ASP 4 HA 0.01 0.25 0.82 -0.75 4.63 4.95 2cpsA1 ASP 4 HB2 0.01 0.02 -0.08 -0.04 2.71 2.62 2cpsA1 ASP 4 HB3 0.01 -0.01 -0.03 -0.04 2.70 2.62 2cpsA1 ASP 5 H 0.01 0.07 -0.22 -0.55 8.40 7.71 2cpsA1 ASP 5 HA 0.01 0.06 0.39 -0.75 4.63 4.34 2cpsA1 ASP 5 HB2 0.01 0.10 -0.13 -0.04 2.71 2.65 2cpsA1 ASP 5 HB3 0.02 0.05 0.19 -0.04 2.70 2.91 2cpsA1 PRO 6 HA 0.03 0.13 0.48 -0.51 4.44 4.56 2cpsA1 PRO 6 HB2 0.02 0.08 0.13 -0.04 2.28 2.47 2cpsA1 PRO 6 HB3 0.02 0.06 0.06 -0.04 2.02 2.11 2cpsA1 PRO 6 HG2 0.01 0.07 -0.01 -0.04 2.03 2.07 2cpsA1 PRO 6 HG3 0.01 0.07 0.04 -0.04 2.03 2.11 2cpsA1 PRO 6 HD2 0.01 0.11 0.13 -0.04 3.68 3.89 2cpsA1 PRO 6 HD3 0.01 0.05 0.15 -0.04 3.65 3.81 2cpsA1 ALA 7 H 0.02 -0.01 -0.59 -0.55 8.40 7.28 2cpsA1 ALA 7 HA 0.03 0.23 0.64 -0.75 4.34 4.48 2cpsA1 ALA 7 HB3 0.01 0.03 0.09 -0.04 1.41 1.50 2cpsA1 LYS 8 H 0.02 0.11 0.10 -0.55 8.42 8.09 2cpsA1 LYS 8 HA 0.03 0.18 0.59 -0.75 4.32 4.36 2cpsA1 LYS 8 HB2 -0.00 0.06 0.05 -0.04 1.87 1.93 2cpsA1 LYS 8 HB3 -0.02 0.03 0.08 -0.04 1.79 1.85 2cpsA1 LYS 8 HG2 0.01 -0.17 0.15 -0.04 1.46 1.41 2cpsA1 LYS 8 HG3 0.02 0.08 -0.13 -0.04 1.46 1.39 2cpsA1 LYS 8 HD2 0.00 0.03 0.02 -0.04 1.69 1.69 2cpsA1 LYS 8 HD3 -0.00 0.04 -0.01 -0.04 1.68 1.67 2cpsA1 LYS 8 HE2 -0.01 0.04 0.01 -0.04 2.99 2.99 2cpsA1 LYS 8 HE3 -0.02 0.03 0.01 -0.04 2.99 2.97 2cpsA1 ALA 9 H 0.03 0.04 -0.01 -0.55 8.40 7.92 2cpsA1 ALA 9 HA 0.04 0.05 0.38 -0.75 4.34 4.06 2cpsA1 ALA 9 HB3 0.03 0.01 0.22 -0.04 1.41 1.63 2cpsA1 ALA 10 H 0.05 0.19 -0.19 -0.55 8.40 7.89 2cpsA1 ALA 10 HA 0.03 0.06 0.32 -0.75 4.34 3.99 2cpsA1 ALA 10 HB3 0.04 0.05 -0.03 -0.04 1.41 1.44 2cpsA1 PHE 11 H 0.19 0.19 -0.52 -0.55 8.34 7.64 2cpsA1 PHE 11 HA 0.00 0.04 0.42 -0.75 4.62 4.33 2cpsA1 PHE 11 HB2 0.00 0.09 0.14 -0.04 3.15 3.34 2cpsA1 PHE 11 HB3 -0.00 0.10 0.12 -0.04 3.06 3.23 2cpsA1 PHE 11 HD2 -0.00 0.02 -0.11 -0.04 7.28 7.14 2cpsA1 PHE 11 HE2 -0.00 -0.01 0.00 -0.04 7.38 7.33 2cpsA1 PHE 11 HZ -0.00 -0.00 0.01 -0.04 7.32 7.28 2cpsA1 ASN 12 H 0.17 0.61 -0.09 -0.55 8.53 8.67 2cpsA1 ASN 12 HA 0.13 -0.01 0.54 -0.75 4.76 4.67 2cpsA1 ASN 12 HB2 0.08 0.13 0.17 -0.04 2.88 3.22 2cpsA1 ASN 12 HB3 0.05 -0.04 -0.02 -0.04 2.79 2.75 2cpsA1 ASN 12 HD21 0.04 0.00 -0.01 -0.04 7.03 7.02 2cpsA1 ASN 12 HD22 0.04 -0.01 -0.01 -0.04 7.74 7.72 2cpsA1 SER 13 H 0.04 0.60 -0.22 -0.55 8.46 8.33 2cpsA1 SER 13 HA 0.01 -0.01 0.34 -0.75 4.49 4.09 2cpsA1 SER 13 HB2 -0.01 0.07 -0.02 -0.04 3.95 3.95 2cpsA1 SER 13 HB3 0.01 -0.06 0.06 -0.04 3.93 3.90 2cpsA1 LEU 14 H -0.06 0.30 -0.64 -0.55 8.37 7.43 2cpsA1 LEU 14 HA -0.05 0.11 0.61 -0.75 4.35 4.27 2cpsA1 LEU 14 HB2 -0.20 0.03 0.04 -0.04 1.64 1.47 2cpsA1 LEU 14 HB3 -0.12 -0.04 0.07 -0.04 1.64 1.50 2cpsA1 LEU 14 HG -0.20 0.21 0.16 -0.04 1.64 1.77 2cpsA1 LEU 14 HD13 -0.39 -0.02 0.04 -0.04 0.93 0.52 2cpsA1 LEU 14 HD23 -0.08 -0.03 -0.11 -0.04 0.89 0.64 2cpsA1 GLN 15 H -0.04 0.26 -0.01 -0.55 8.47 8.14 2cpsA1 GLN 15 HA -0.01 0.07 0.44 -0.75 4.36 4.10 2cpsA1 GLN 15 HB2 0.02 0.02 0.14 -0.04 2.15 2.29 2cpsA1 GLN 15 HB3 0.03 0.09 0.13 -0.04 2.02 2.23 2cpsA1 GLN 15 HG2 0.02 -0.01 0.00 -0.04 2.40 2.37 2cpsA1 GLN 15 HG3 -0.00 -0.02 0.02 -0.04 2.39 2.34 2cpsA1 GLN 15 HE21 -0.02 -0.01 0.01 -0.04 6.97 6.92 2cpsA1 GLN 15 HE22 -0.00 -0.00 0.01 -0.04 7.69 7.66 2cpsA1 ALA 16 H 0.00 0.42 -0.38 -0.55 8.40 7.91 2cpsA1 ALA 16 HA 0.02 0.03 0.43 -0.75 4.34 4.07 2cpsA1 ALA 16 HB3 0.02 0.03 0.04 -0.04 1.41 1.46 2cpsA1 SER 17 H 0.01 0.34 -0.89 -0.55 8.46 7.37 2cpsA1 SER 17 HA 0.02 0.11 0.63 -0.75 4.49 4.50 2cpsA1 SER 17 HB2 -0.00 0.12 0.12 -0.04 3.95 4.14 2cpsA1 SER 17 HB3 0.01 0.04 0.21 -0.04 3.93 4.14 2cpsA1 ALA 18 H 0.05 0.33 -0.81 -0.55 8.40 7.43 2cpsA1 ALA 18 HA 0.10 0.17 0.80 -0.75 4.34 4.66 2cpsA1 ALA 18 HB3 0.13 0.06 0.15 -0.04 1.41 1.71 2cpsA1 THR 19 H 0.06 0.45 -0.21 -0.55 8.28 8.03 2cpsA1 THR 19 HA 0.05 0.10 0.43 -0.75 4.39 4.21 2cpsA1 THR 19 HB 0.03 0.06 0.07 -0.04 4.32 4.43 2cpsA1 THR 19 HG23 0.02 0.02 -0.11 -0.04 1.22 1.11 2cpsA1 GLU 20 H 0.11 0.06 -0.61 -0.55 8.60 7.61 2cpsA1 GLU 20 HA 0.04 0.19 0.61 -0.75 4.29 4.38 2cpsA1 GLU 20 HB2 0.06 -0.02 0.04 -0.04 2.09 2.13 2cpsA1 GLU 20 HB3 -0.08 0.03 -0.04 -0.04 1.99 1.86 2cpsA1 GLU 20 HG2 0.03 0.01 -0.02 -0.04 2.34 2.32 2cpsA1 GLU 20 HG3 0.00 0.02 0.02 -0.04 2.34 2.34 2cpsA1 TYR 21 H 0.21 0.42 -0.21 -0.55 8.29 8.16 2cpsA1 TYR 21 HA 0.22 0.15 0.86 -0.75 4.56 5.04 2cpsA1 TYR 21 HB2 0.07 0.14 0.11 -0.04 3.06 3.34 2cpsA1 TYR 21 HB3 0.08 -0.03 0.08 -0.04 2.98 3.06 2cpsA1 TYR 21 HD2 0.07 -0.06 -0.00 -0.04 7.15 7.12 2cpsA1 TYR 21 HE2 0.03 0.01 -0.02 -0.04 6.85 6.83 2cpsA1 ILE 22 H 0.11 0.18 -0.16 -0.55 8.25 7.84 2cpsA1 ILE 22 HA 0.15 0.07 0.71 -0.75 4.18 4.35 2cpsA1 ILE 22 HB 0.05 0.05 0.24 -0.04 1.89 2.18 2cpsA1 ILE 22 HG12 0.12 -0.00 -0.04 -0.04 1.49 1.53 2cpsA1 ILE 22 HG13 0.08 0.04 -0.04 -0.04 1.21 1.24 2cpsA1 ILE 22 HG23 0.10 0.00 0.01 -0.04 0.93 1.00 2cpsA1 ILE 22 HD13 0.10 0.01 -0.02 -0.04 0.88 0.93 2cpsA1 GLY 23 H 0.09 0.15 -0.07 -0.55 8.43 8.05 2cpsA1 GLY 23 HA2 -0.04 0.10 0.40 -0.51 4.01 3.96 2cpsA1 GLY 23 HA3 -0.31 0.19 0.32 -0.51 4.01 3.70 2cpsA1 TYR 24 H -0.34 0.29 0.00 -0.55 8.29 7.70 2cpsA1 TYR 24 HA 0.06 0.12 0.49 -0.75 4.56 4.48 2cpsA1 TYR 24 HB2 0.03 0.06 0.07 -0.04 3.06 3.18 2cpsA1 TYR 24 HB3 0.02 0.04 0.11 -0.04 2.98 3.11 2cpsA1 TYR 24 HD2 -0.04 0.01 0.06 -0.04 7.15 7.14 2cpsA1 TYR 24 HE2 -0.07 0.14 0.05 -0.04 6.85 6.93 2cpsA1 ALA 25 H 0.19 0.09 -0.12 -0.55 8.40 8.02 2cpsA1 ALA 25 HA 0.12 0.12 0.48 -0.75 4.34 4.31 2cpsA1 ALA 25 HB3 0.11 0.05 0.11 -0.04 1.41 1.65 2cpsA1 TRP 26 H 0.30 0.13 -0.37 -0.55 7.97 7.49 2cpsA1 TRP 26 HA 0.02 0.08 0.44 -0.75 4.62 4.40 2cpsA1 TRP 26 HB2 -0.02 0.11 0.13 -0.04 3.23 3.41 2cpsA1 TRP 26 HB3 -0.01 0.04 -0.04 -0.04 3.23 3.18 2cpsA1 TRP 26 HD1 -0.00 -0.05 -0.05 -0.04 7.22 7.07 2cpsA1 TRP 26 HE1 -0.00 0.03 -0.02 -0.04 10.20 10.17 2cpsA1 TRP 26 HE3 0.00 -0.03 -0.02 -0.04 7.59 7.51 2cpsA1 TRP 26 HZ2 0.00 0.02 -0.01 -0.04 7.44 7.42 2cpsA1 TRP 26 HZ3 0.00 -0.00 -0.00 -0.04 7.13 7.09 2cpsA1 TRP 26 HH2 0.00 0.02 -0.00 -0.04 7.19 7.16 2cpsA1 ALA 27 H 0.22 0.28 -0.21 -0.55 8.40 8.14 2cpsA1 ALA 27 HA 0.16 0.05 0.41 -0.75 4.34 4.20 2cpsA1 ALA 27 HB3 0.12 0.03 0.08 -0.04 1.41 1.61 2cpsA1 MET 28 H 0.10 0.29 -0.37 -0.55 8.47 7.94 2cpsA1 MET 28 HA 0.04 0.06 0.41 -0.75 4.52 4.28 2cpsA1 MET 28 HB2 0.07 0.08 0.16 -0.04 2.15 2.42 2cpsA1 MET 28 HB3 0.02 0.13 0.09 -0.04 2.03 2.23 2cpsA1 MET 28 HG2 0.03 -0.00 0.01 -0.04 2.63 2.63 2cpsA1 MET 28 HG3 0.01 -0.02 -0.03 -0.04 2.56 2.48 2cpsA1 MET 28 HE3 0.03 0.00 -0.00 -0.04 2.10 2.08 2cpsA1 VAL 29 H -0.02 0.38 -0.26 -0.55 8.24 7.80 2cpsA1 VAL 29 HA -0.08 0.04 0.43 -0.75 4.13 3.77 2cpsA1 VAL 29 HB -0.23 0.23 0.23 -0.04 2.12 2.30 2cpsA1 VAL 29 HG13 -0.27 -0.02 -0.04 -0.04 0.97 0.61 2cpsA1 VAL 29 HG23 -0.30 0.05 0.08 -0.04 0.95 0.73 2cpsA1 VAL 30 H 0.04 0.47 -0.18 -0.55 8.24 8.02 2cpsA1 VAL 30 HA 0.03 -0.05 0.47 -0.75 4.13 3.83 2cpsA1 VAL 30 HB 0.08 0.24 0.14 -0.04 2.12 2.54 2cpsA1 VAL 30 HG13 0.06 -0.02 0.00 -0.04 0.97 0.97 2cpsA1 VAL 30 HG23 0.18 0.06 0.07 -0.04 0.95 1.22 2cpsA1 VAL 31 H 0.03 0.36 -0.44 -0.55 8.24 7.64 2cpsA1 VAL 31 HA 0.02 0.02 0.41 -0.75 4.13 3.82 2cpsA1 VAL 31 HB 0.02 0.21 0.15 -0.04 2.12 2.46 2cpsA1 VAL 31 HG13 0.01 -0.02 0.03 -0.04 0.97 0.95 2cpsA1 VAL 31 HG23 0.03 0.06 0.03 -0.04 0.95 1.02 2cpsA1 ILE 32 H -0.01 0.33 -0.57 -0.55 8.25 7.46 2cpsA1 ILE 32 HA -0.01 0.13 0.71 -0.75 4.18 4.26 2cpsA1 ILE 32 HB -0.03 0.14 0.25 -0.04 1.89 2.21 2cpsA1 ILE 32 HG12 -0.01 -0.02 -0.02 -0.04 1.49 1.39 2cpsA1 ILE 32 HG13 -0.01 0.31 0.02 -0.04 1.21 1.48 2cpsA1 ILE 32 HG23 -0.02 -0.02 -0.03 -0.04 0.93 0.81 2cpsA1 ILE 32 HD13 -0.03 -0.03 -0.04 -0.04 0.88 0.73 2cpsA1 VAL 33 H -0.01 0.49 0.16 -0.55 8.24 8.32 2cpsA1 VAL 33 HA -0.00 0.13 0.65 -0.75 4.13 4.15 2cpsA1 VAL 33 HB -0.01 0.03 0.23 -0.04 2.12 2.33 2cpsA1 VAL 33 HG13 0.01 0.00 -0.08 -0.04 0.97 0.86 2cpsA1 VAL 33 HG23 -0.03 0.02 0.03 -0.04 0.95 0.94 2cpsA1 GLY 34 H 0.02 0.31 0.22 -0.55 8.43 8.43 2cpsA1 GLY 34 HA2 0.03 -0.03 0.39 -0.51 4.01 3.88 2cpsA1 GLY 34 HA3 0.03 0.15 0.37 -0.51 4.01 4.04 2cpsA1 ALA 35 H 0.01 0.12 -1.07 -0.55 8.40 6.90 2cpsA1 ALA 35 HA 0.01 0.02 0.40 -0.75 4.34 4.01 2cpsA1 ALA 35 HB3 0.00 0.03 0.01 -0.04 1.41 1.41 2cpsA1 THR 36 H 0.01 0.77 -0.22 -0.55 8.28 8.29 2cpsA1 THR 36 HA 0.01 0.08 0.65 -0.75 4.39 4.38 2cpsA1 THR 36 HB 0.01 0.15 0.23 -0.04 4.32 4.67 2cpsA1 THR 36 HG23 0.01 0.01 -0.01 -0.04 1.22 1.19 2cpsA1 ILE 37 H 0.02 0.38 0.01 -0.55 8.25 8.11 2cpsA1 ILE 37 HA 0.04 0.01 0.34 -0.75 4.18 3.81 2cpsA1 ILE 37 HB 0.03 0.14 0.09 -0.04 1.89 2.12 2cpsA1 ILE 37 HG12 0.03 -0.01 0.03 -0.04 1.49 1.50 2cpsA1 ILE 37 HG13 0.02 0.06 0.00 -0.04 1.21 1.26 2cpsA1 ILE 37 HG23 0.04 -0.00 -0.04 -0.04 0.93 0.89 2cpsA1 ILE 37 HD13 0.03 -0.00 -0.01 -0.04 0.88 0.85 2cpsA1 GLY 38 H 0.03 0.28 -0.65 -0.55 8.43 7.54 2cpsA1 GLY 38 HA2 0.05 0.05 0.41 -0.51 4.01 4.01 2cpsA1 GLY 38 HA3 0.02 0.10 0.26 -0.51 4.01 3.88 2cpsA1 ILE 39 H 0.02 0.35 0.02 -0.55 8.25 8.09 2cpsA1 ILE 39 HA 0.04 0.03 0.43 -0.75 4.18 3.92 2cpsA1 ILE 39 HB 0.03 0.07 0.17 -0.04 1.89 2.12 2cpsA1 ILE 39 HG12 -0.04 -0.03 0.08 -0.04 1.49 1.45 2cpsA1 ILE 39 HG13 -0.03 -0.08 0.12 -0.04 1.21 1.18 2cpsA1 ILE 39 HG23 0.04 -0.02 0.04 -0.04 0.93 0.94 2cpsA1 ILE 39 HD13 -0.01 0.03 0.12 -0.04 0.88 0.99 2cpsA1 LYS 40 H 0.06 0.81 -0.23 -0.55 8.42 8.51 2cpsA1 LYS 40 HA 0.07 0.02 0.42 -0.75 4.32 4.06 2cpsA1 LYS 40 HB2 0.04 0.17 -0.06 -0.04 1.87 1.98 2cpsA1 LYS 40 HB3 0.05 0.04 0.02 -0.04 1.79 1.85 2cpsA1 LYS 40 HG2 0.03 -0.01 -0.06 -0.04 1.46 1.37 2cpsA1 LYS 40 HG3 0.04 -0.04 0.03 -0.04 1.46 1.44 2cpsA1 LYS 40 HD2 0.02 -0.00 -0.08 -0.04 1.69 1.59 2cpsA1 LYS 40 HD3 0.02 -0.01 -0.03 -0.04 1.68 1.61 2cpsA1 LYS 40 HE2 0.03 0.00 -0.04 -0.04 2.99 2.94 2cpsA1 LYS 40 HE3 0.02 -0.00 -0.02 -0.04 2.99 2.95 2cpsA1 LEU 41 H 0.10 0.63 -0.13 -0.55 8.37 8.42 2cpsA1 LEU 41 HA 0.11 -0.03 0.40 -0.75 4.35 4.08 2cpsA1 LEU 41 HB2 0.14 0.25 0.27 -0.04 1.64 2.25 2cpsA1 LEU 41 HB3 0.20 -0.07 0.04 -0.04 1.64 1.76 2cpsA1 LEU 41 HG 0.08 0.07 0.14 -0.04 1.64 1.89 2cpsA1 LEU 41 HD13 0.09 -0.02 0.00 -0.04 0.93 0.96 2cpsA1 LEU 41 HD23 0.11 -0.03 0.06 -0.04 0.89 0.98 2cpsA1 PHE 42 H 0.26 0.31 -0.62 -0.55 8.34 7.73 2cpsA1 PHE 42 HA 0.11 0.02 0.47 -0.75 4.62 4.47 2cpsA1 PHE 42 HB2 0.04 0.08 0.13 -0.04 3.15 3.36 2cpsA1 PHE 42 HB3 0.04 0.11 0.09 -0.04 3.06 3.26 2cpsA1 PHE 42 HD2 0.02 0.02 -0.05 -0.04 7.28 7.23 2cpsA1 PHE 42 HE2 -0.00 -0.01 -0.01 -0.04 7.38 7.32 2cpsA1 PHE 42 HZ 0.00 -0.01 -0.01 -0.04 7.32 7.26 2cpsA1 LYS 43 H 0.18 0.48 -0.04 -0.55 8.42 8.49 2cpsA1 LYS 43 HA 0.06 0.03 0.37 -0.75 4.32 4.03 2cpsA1 LYS 43 HB2 0.06 0.14 0.18 -0.04 1.87 2.22 2cpsA1 LYS 43 HB3 0.04 -0.03 -0.00 -0.04 1.79 1.76 2cpsA1 LYS 43 HG2 0.14 0.04 0.08 -0.04 1.46 1.69 2cpsA1 LYS 43 HG3 0.07 -0.03 0.03 -0.04 1.46 1.50 2cpsA1 LYS 43 HD2 0.05 -0.02 -0.00 -0.04 1.69 1.68 2cpsA1 LYS 43 HD3 0.05 -0.00 0.01 -0.04 1.68 1.70 2cpsA1 LYS 43 HE2 0.07 -0.02 -0.01 -0.04 2.99 2.99 2cpsA1 LYS 43 HE3 0.12 -0.00 -0.04 -0.04 2.99 3.03 2cpsA1 LYS 44 H 0.05 0.43 -0.25 -0.55 8.42 8.09 2cpsA1 LYS 44 HA -0.05 0.06 0.36 -0.75 4.32 3.94 2cpsA1 LYS 44 HB2 -0.03 0.04 0.08 -0.04 1.87 1.92 2cpsA1 LYS 44 HB3 -0.08 0.10 0.11 -0.04 1.79 1.89 2cpsA1 LYS 44 HG2 -0.11 -0.00 0.01 -0.04 1.46 1.31 2cpsA1 LYS 44 HG3 -0.13 -0.02 -0.02 -0.04 1.46 1.25 2cpsA1 LYS 44 HD2 -0.32 -0.02 -0.40 -0.04 1.69 0.91 2cpsA1 LYS 44 HD3 -0.32 -0.02 -0.09 -0.04 1.68 1.21 2cpsA1 LYS 44 HE2 -0.67 0.08 -0.18 -0.04 2.99 2.18 2cpsA1 LYS 44 HE3 -1.58 -0.04 -0.11 -0.04 2.99 1.22 2cpsA1 PHE 45 H 0.10 0.42 -0.14 -0.55 8.34 8.17 2cpsA1 PHE 45 HA -0.07 0.03 0.49 -0.75 4.62 4.32 2cpsA1 PHE 45 HB2 -0.16 0.15 0.18 -0.04 3.15 3.28 2cpsA1 PHE 45 HB3 -0.16 -0.03 0.02 -0.04 3.06 2.85 2cpsA1 PHE 45 HD2 -0.04 0.12 0.09 -0.04 7.28 7.41 2cpsA1 PHE 45 HE2 -0.01 -0.02 0.02 -0.04 7.38 7.33 2cpsA1 PHE 45 HZ -0.01 -0.02 0.01 -0.04 7.32 7.26 2cpsA1 THR 46 H -0.05 0.38 -0.39 -0.55 8.28 7.66 2cpsA1 THR 46 HA -0.08 0.08 0.74 -0.75 4.39 4.38 2cpsA1 THR 46 HB -0.09 -0.08 0.13 -0.04 4.32 4.24 2cpsA1 THR 46 HG23 -0.63 -0.07 -0.03 -0.04 1.22 0.44 2cpsA1 SER 47 H -0.03 0.28 -0.34 -0.55 8.46 7.82 2cpsA1 SER 47 HA -0.01 0.12 0.83 -0.75 4.49 4.67 2cpsA1 SER 47 HB2 -0.02 0.08 0.09 -0.04 3.95 4.06 2cpsA1 SER 47 HB3 -0.01 -0.09 0.14 -0.04 3.93 3.93 2cpsA1 LYS 48 H -0.03 0.13 -0.33 -0.55 8.42 7.63 2cpsA1 LYS 48 HA -0.05 0.09 0.40 -0.75 4.32 4.00 2cpsA1 LYS 48 HB2 -0.02 0.04 0.12 -0.04 1.87 1.97 2cpsA1 LYS 48 HB3 -0.03 -0.11 -0.03 -0.04 1.79 1.57 2cpsA1 LYS 48 HG2 -0.13 0.32 0.12 -0.04 1.46 1.73 2cpsA1 LYS 48 HG3 -0.10 -0.03 0.08 -0.04 1.46 1.37 2cpsA1 LYS 48 HD2 -0.06 -0.05 -0.00 -0.04 1.69 1.54 2cpsA1 LYS 48 HD3 -0.10 0.02 0.01 -0.04 1.68 1.56 2cpsA1 LYS 48 HE2 -0.12 -0.03 -0.01 -0.04 2.99 2.80 2cpsA1 LYS 48 HE3 -0.27 0.00 -0.02 -0.04 2.99 2.66 2cpsA1 ALA 49 H -0.02 0.11 -0.12 -0.55 8.40 7.82 2cpsA1 ALA 49 HA -0.01 -0.02 0.25 -0.75 4.34 3.81 2cpsA1 ALA 49 HB3 -0.01 0.05 -0.04 -0.04 1.41 1.37 2cpsA1 SER 50 H -0.01 0.04 -0.25 -0.55 8.46 7.69 2cpsA1 SER 50 HA -0.01 0.19 0.22 -0.75 4.49 4.13 2cpsA1 SER 50 HB2 -0.01 -0.02 -0.01 -0.04 3.95 3.87 2cpsA1 SER 50 HB3 -0.00 -0.01 0.03 -0.04 3.93 3.90