============================================================================= 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 11.150 1.511 6.224 -99.200 -91.000 TYR 21 0.840 24.886 4.992 3.265 -99.200 -91.000 TYR 24 0.840 27.950 0.233 -1.557 -99.200 -91.000 TRP 26 1.040 36.440 -3.317 3.632 -99.200 -91.000 TRP6 26 1.020 38.786 -3.653 3.745 -99.200 -91.000 PHE 42 1.000 61.946 2.325 -4.566 -99.200 -91.000 PHE 45 1.000 62.808 -7.235 -4.429 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2cpsA12 ALA 1 HA 0.00 -0.08 0.15 -0.75 4.34 3.65 2cpsA12 ALA 1 HB3 0.00 -0.01 0.09 -0.04 1.41 1.44 2cpsA12 GLU 2 H 0.00 0.07 0.07 -0.55 8.60 8.20 2cpsA12 GLU 2 HA 0.00 -0.06 0.34 -0.75 4.29 3.82 2cpsA12 GLU 2 HB2 0.00 0.31 0.07 -0.04 2.09 2.43 2cpsA12 GLU 2 HB3 0.00 -0.16 0.18 -0.04 1.99 1.97 2cpsA12 GLU 2 HG2 0.00 -0.09 -0.36 -0.04 2.34 1.85 2cpsA12 GLU 2 HG3 0.00 0.01 -0.11 -0.04 2.34 2.20 2cpsA12 GLY 3 H 0.00 0.02 0.14 -0.55 8.43 8.05 2cpsA12 GLY 3 HA2 0.00 0.04 0.37 -0.51 4.01 3.92 2cpsA12 GLY 3 HA3 0.01 -0.02 0.31 -0.51 4.01 3.80 2cpsA12 ASP 4 H 0.00 0.12 0.04 -0.55 8.40 8.01 2cpsA12 ASP 4 HA 0.00 0.16 0.74 -0.75 4.63 4.77 2cpsA12 ASP 4 HB2 0.00 0.16 -0.13 -0.04 2.71 2.71 2cpsA12 ASP 4 HB3 0.00 -0.05 0.22 -0.04 2.70 2.84 2cpsA12 ASP 5 H 0.01 0.15 -0.20 -0.55 8.40 7.80 2cpsA12 ASP 5 HA 0.00 0.06 0.45 -0.75 4.63 4.39 2cpsA12 ASP 5 HB2 0.00 0.22 -0.25 -0.04 2.71 2.64 2cpsA12 ASP 5 HB3 0.00 -0.02 0.09 -0.04 2.70 2.73 2cpsA12 PRO 6 HA 0.02 0.19 0.54 -0.51 4.44 4.67 2cpsA12 PRO 6 HB2 0.04 -0.15 0.06 -0.04 2.28 2.19 2cpsA12 PRO 6 HB3 0.03 0.11 0.10 -0.04 2.02 2.23 2cpsA12 PRO 6 HG2 0.01 -0.05 0.10 -0.04 2.03 2.05 2cpsA12 PRO 6 HG3 0.02 0.14 0.07 -0.04 2.03 2.22 2cpsA12 PRO 6 HD2 0.00 0.11 0.20 -0.04 3.68 3.95 2cpsA12 PRO 6 HD3 0.01 0.20 0.10 -0.04 3.65 3.92 2cpsA12 ALA 7 H 0.01 0.15 -0.07 -0.55 8.40 7.94 2cpsA12 ALA 7 HA 0.00 0.05 0.25 -0.75 4.34 3.90 2cpsA12 ALA 7 HB3 0.01 0.07 -0.05 -0.04 1.41 1.40 2cpsA12 LYS 8 H 0.03 -0.03 -0.44 -0.55 8.42 7.42 2cpsA12 LYS 8 HA 0.10 -0.08 0.31 -0.75 4.32 3.90 2cpsA12 LYS 8 HB2 0.10 -0.16 0.16 -0.04 1.87 1.93 2cpsA12 LYS 8 HB3 -0.01 0.04 0.06 -0.04 1.79 1.85 2cpsA12 LYS 8 HG2 -0.02 -0.07 -0.34 -0.04 1.46 0.99 2cpsA12 LYS 8 HG3 0.02 0.36 -0.52 -0.04 1.46 1.27 2cpsA12 LYS 8 HD2 -0.04 0.05 -0.06 -0.04 1.69 1.59 2cpsA12 LYS 8 HD3 -0.00 0.02 -0.02 -0.04 1.68 1.64 2cpsA12 LYS 8 HE2 -0.13 0.06 -0.03 -0.04 2.99 2.85 2cpsA12 LYS 8 HE3 -0.12 -0.07 -0.03 -0.04 2.99 2.72 2cpsA12 ALA 9 H 0.07 0.09 0.02 -0.55 8.40 8.04 2cpsA12 ALA 9 HA 0.04 0.26 0.73 -0.75 4.34 4.62 2cpsA12 ALA 9 HB3 0.03 0.07 0.06 -0.04 1.41 1.53 2cpsA12 ALA 10 H 0.07 0.06 0.11 -0.55 8.40 8.09 2cpsA12 ALA 10 HA 0.01 0.19 0.50 -0.75 4.34 4.28 2cpsA12 ALA 10 HB3 -0.01 0.03 0.06 -0.04 1.41 1.45 2cpsA12 PHE 11 H 0.20 -0.07 -0.33 -0.55 8.34 7.59 2cpsA12 PHE 11 HA 0.01 0.18 0.50 -0.75 4.62 4.56 2cpsA12 PHE 11 HB2 0.01 -0.14 0.06 -0.04 3.15 3.05 2cpsA12 PHE 11 HB3 0.01 0.11 -0.06 -0.04 3.06 3.08 2cpsA12 PHE 11 HD2 0.01 -0.03 -0.03 -0.04 7.28 7.19 2cpsA12 PHE 11 HE2 0.01 0.03 -0.02 -0.04 7.38 7.36 2cpsA12 PHE 11 HZ 0.01 0.03 -0.01 -0.04 7.32 7.31 2cpsA12 ASN 12 H 0.17 0.22 -0.21 -0.55 8.53 8.17 2cpsA12 ASN 12 HA 0.10 0.04 0.37 -0.75 4.76 4.52 2cpsA12 ASN 12 HB2 0.07 0.18 0.22 -0.04 2.88 3.31 2cpsA12 ASN 12 HB3 0.05 0.05 0.13 -0.04 2.79 2.99 2cpsA12 ASN 12 HD21 0.03 0.06 0.03 -0.04 7.03 7.11 2cpsA12 ASN 12 HD22 0.03 -0.02 -0.00 -0.04 7.74 7.70 2cpsA12 SER 13 H 0.05 0.32 -0.39 -0.55 8.46 7.90 2cpsA12 SER 13 HA 0.03 0.04 0.31 -0.75 4.49 4.11 2cpsA12 SER 13 HB2 0.02 0.28 0.15 -0.04 3.95 4.37 2cpsA12 SER 13 HB3 0.01 0.03 -0.08 -0.04 3.93 3.85 2cpsA12 LEU 14 H 0.02 0.17 -0.79 -0.55 8.37 7.23 2cpsA12 LEU 14 HA -0.01 0.04 0.39 -0.75 4.35 4.02 2cpsA12 LEU 14 HB2 -0.11 0.20 0.26 -0.04 1.64 1.95 2cpsA12 LEU 14 HB3 -0.02 0.09 0.14 -0.04 1.64 1.81 2cpsA12 LEU 14 HG -0.13 -0.06 0.01 -0.04 1.64 1.42 2cpsA12 LEU 14 HD13 0.03 0.00 -0.13 -0.04 0.93 0.78 2cpsA12 LEU 14 HD23 -0.07 -0.00 0.04 -0.04 0.89 0.82 2cpsA12 GLN 15 H 0.06 0.39 -0.17 -0.55 8.47 8.20 2cpsA12 GLN 15 HA 0.05 0.03 0.42 -0.75 4.36 4.11 2cpsA12 GLN 15 HB2 0.08 -0.04 0.09 -0.04 2.15 2.24 2cpsA12 GLN 15 HB3 0.06 0.17 0.16 -0.04 2.02 2.37 2cpsA12 GLN 15 HG2 0.04 0.01 -0.23 -0.04 2.40 2.17 2cpsA12 GLN 15 HG3 0.04 -0.03 0.04 -0.04 2.39 2.40 2cpsA12 GLN 15 HE21 0.03 -0.01 -0.01 -0.04 6.97 6.94 2cpsA12 GLN 15 HE22 0.03 -0.01 -0.01 -0.04 7.69 7.65 2cpsA12 ALA 16 H 0.04 0.40 -0.25 -0.55 8.40 8.04 2cpsA12 ALA 16 HA 0.03 0.08 0.62 -0.75 4.34 4.31 2cpsA12 ALA 16 HB3 0.02 0.01 0.11 -0.04 1.41 1.51 2cpsA12 SER 17 H 0.03 0.31 -0.98 -0.55 8.46 7.27 2cpsA12 SER 17 HA 0.02 0.05 0.77 -0.75 4.49 4.58 2cpsA12 SER 17 HB2 0.01 0.09 0.17 -0.04 3.95 4.17 2cpsA12 SER 17 HB3 0.00 -0.16 0.13 -0.04 3.93 3.86 2cpsA12 ALA 18 H 0.04 0.24 -0.07 -0.55 8.40 8.06 2cpsA12 ALA 18 HA 0.09 0.19 0.68 -0.75 4.34 4.55 2cpsA12 ALA 18 HB3 0.05 0.03 0.11 -0.04 1.41 1.57 2cpsA12 THR 19 H 0.04 0.16 -0.33 -0.55 8.28 7.60 2cpsA12 THR 19 HA 0.06 0.14 0.73 -0.75 4.39 4.57 2cpsA12 THR 19 HB 0.04 0.04 0.04 -0.04 4.32 4.40 2cpsA12 THR 19 HG23 0.02 0.04 -0.07 -0.04 1.22 1.17 2cpsA12 GLU 20 H 0.07 0.28 -0.65 -0.55 8.60 7.75 2cpsA12 GLU 20 HA -0.08 0.15 0.62 -0.75 4.29 4.22 2cpsA12 GLU 20 HB2 -0.02 0.23 0.08 -0.04 2.09 2.34 2cpsA12 GLU 20 HB3 -0.14 0.02 -0.02 -0.04 1.99 1.82 2cpsA12 GLU 20 HG2 -0.08 -0.06 0.12 -0.04 2.34 2.29 2cpsA12 GLU 20 HG3 -0.06 0.02 0.04 -0.04 2.34 2.30 2cpsA12 TYR 21 H 0.20 0.20 -0.11 -0.55 8.29 8.02 2cpsA12 TYR 21 HA 0.23 0.18 0.69 -0.75 4.56 4.90 2cpsA12 TYR 21 HB2 0.05 0.08 0.11 -0.04 3.06 3.25 2cpsA12 TYR 21 HB3 0.06 0.02 0.04 -0.04 2.98 3.06 2cpsA12 TYR 21 HD2 0.05 0.01 0.05 -0.04 7.15 7.21 2cpsA12 TYR 21 HE2 0.01 0.02 0.01 -0.04 6.85 6.85 2cpsA12 ILE 22 H 0.11 0.10 -0.28 -0.55 8.25 7.63 2cpsA12 ILE 22 HA 0.07 0.15 0.63 -0.75 4.18 4.27 2cpsA12 ILE 22 HB 0.05 0.07 0.04 -0.04 1.89 2.01 2cpsA12 ILE 22 HG12 0.08 -0.07 -0.05 -0.04 1.49 1.40 2cpsA12 ILE 22 HG13 0.03 0.06 0.02 -0.04 1.21 1.28 2cpsA12 ILE 22 HG23 -0.03 0.01 0.01 -0.04 0.93 0.88 2cpsA12 ILE 22 HD13 -0.01 0.01 -0.01 -0.04 0.88 0.84 2cpsA12 GLY 23 H -0.05 0.15 -0.47 -0.55 8.43 7.51 2cpsA12 GLY 23 HA2 0.11 0.12 0.46 -0.51 4.01 4.19 2cpsA12 GLY 23 HA3 -0.22 0.14 0.27 -0.51 4.01 3.69 2cpsA12 TYR 24 H -0.21 0.22 -0.20 -0.55 8.29 7.55 2cpsA12 TYR 24 HA 0.07 0.11 0.45 -0.75 4.56 4.44 2cpsA12 TYR 24 HB2 0.04 0.09 0.02 -0.04 3.06 3.17 2cpsA12 TYR 24 HB3 0.03 0.01 0.08 -0.04 2.98 3.06 2cpsA12 TYR 24 HD2 -0.01 0.00 0.08 -0.04 7.15 7.17 2cpsA12 TYR 24 HE2 -0.12 0.03 0.05 -0.04 6.85 6.77 2cpsA12 ALA 25 H 0.14 0.14 -0.60 -0.55 8.40 7.53 2cpsA12 ALA 25 HA 0.08 0.05 0.43 -0.75 4.34 4.14 2cpsA12 ALA 25 HB3 -0.01 0.09 0.09 -0.04 1.41 1.55 2cpsA12 TRP 26 H 0.21 0.36 -0.44 -0.55 7.97 7.55 2cpsA12 TRP 26 HA 0.01 0.01 0.36 -0.75 4.62 4.24 2cpsA12 TRP 26 HB2 -0.02 0.32 0.19 -0.04 3.23 3.67 2cpsA12 TRP 26 HB3 -0.01 -0.01 -0.04 -0.04 3.23 3.13 2cpsA12 TRP 26 HD1 -0.03 0.03 0.05 -0.04 7.22 7.24 2cpsA12 TRP 26 HE1 -0.01 -0.01 0.00 -0.04 10.20 10.15 2cpsA12 TRP 26 HE3 0.00 -0.05 0.11 -0.04 7.59 7.61 2cpsA12 TRP 26 HZ2 -0.00 0.01 -0.00 -0.04 7.44 7.41 2cpsA12 TRP 26 HZ3 0.00 -0.01 -0.01 -0.04 7.13 7.07 2cpsA12 TRP 26 HH2 0.00 0.01 -0.01 -0.04 7.19 7.16 2cpsA12 ALA 27 H 0.21 0.31 -0.61 -0.55 8.40 7.77 2cpsA12 ALA 27 HA 0.16 0.08 0.49 -0.75 4.34 4.32 2cpsA12 ALA 27 HB3 0.12 0.03 0.09 -0.04 1.41 1.61 2cpsA12 MET 28 H 0.10 0.27 -0.02 -0.55 8.47 8.27 2cpsA12 MET 28 HA 0.05 0.08 0.51 -0.75 4.52 4.40 2cpsA12 MET 28 HB2 0.05 0.05 0.21 -0.04 2.15 2.41 2cpsA12 MET 28 HB3 0.02 0.01 -0.02 -0.04 2.03 1.99 2cpsA12 MET 28 HG2 0.03 0.01 0.03 -0.04 2.63 2.67 2cpsA12 MET 28 HG3 0.03 -0.00 0.04 -0.04 2.56 2.59 2cpsA12 MET 28 HE3 0.03 0.00 -0.01 -0.04 2.10 2.09 2cpsA12 VAL 29 H 0.02 0.76 -0.04 -0.55 8.24 8.44 2cpsA12 VAL 29 HA -0.05 0.02 0.40 -0.75 4.13 3.75 2cpsA12 VAL 29 HB -0.16 0.10 0.08 -0.04 2.12 2.10 2cpsA12 VAL 29 HG13 -0.28 -0.01 -0.05 -0.04 0.97 0.59 2cpsA12 VAL 29 HG23 -0.22 -0.02 -0.09 -0.04 0.95 0.57 2cpsA12 VAL 30 H 0.14 0.37 -0.50 -0.55 8.24 7.71 2cpsA12 VAL 30 HA 0.14 0.02 0.44 -0.75 4.13 3.97 2cpsA12 VAL 30 HB 0.13 0.23 0.15 -0.04 2.12 2.58 2cpsA12 VAL 30 HG13 0.09 -0.03 0.00 -0.04 0.97 0.99 2cpsA12 VAL 30 HG23 0.31 -0.02 0.11 -0.04 0.95 1.31 2cpsA12 VAL 31 H 0.06 0.35 -0.28 -0.55 8.24 7.82 2cpsA12 VAL 31 HA 0.04 0.04 0.50 -0.75 4.13 3.95 2cpsA12 VAL 31 HB 0.03 0.17 0.17 -0.04 2.12 2.45 2cpsA12 VAL 31 HG13 0.02 -0.02 0.07 -0.04 0.97 1.00 2cpsA12 VAL 31 HG23 0.04 0.04 0.09 -0.04 0.95 1.08 2cpsA12 ILE 32 H 0.03 0.26 -0.46 -0.55 8.25 7.53 2cpsA12 ILE 32 HA 0.01 0.13 0.75 -0.75 4.18 4.32 2cpsA12 ILE 32 HB -0.01 0.06 0.18 -0.04 1.89 2.09 2cpsA12 ILE 32 HG12 0.00 -0.01 -0.04 -0.04 1.49 1.40 2cpsA12 ILE 32 HG13 0.01 0.24 -0.02 -0.04 1.21 1.40 2cpsA12 ILE 32 HG23 -0.01 -0.01 -0.05 -0.04 0.93 0.82 2cpsA12 ILE 32 HD13 -0.02 -0.02 -0.07 -0.04 0.88 0.73 2cpsA12 VAL 33 H 0.02 0.84 0.20 -0.55 8.24 8.76 2cpsA12 VAL 33 HA 0.02 0.05 0.45 -0.75 4.13 3.89 2cpsA12 VAL 33 HB 0.06 0.06 0.14 -0.04 2.12 2.34 2cpsA12 VAL 33 HG13 0.05 -0.02 0.02 -0.04 0.97 0.99 2cpsA12 VAL 33 HG23 -0.02 0.01 0.07 -0.04 0.95 0.97 2cpsA12 GLY 34 H 0.04 0.33 -0.41 -0.55 8.43 7.84 2cpsA12 GLY 34 HA2 0.05 0.03 0.47 -0.51 4.01 4.05 2cpsA12 GLY 34 HA3 0.04 0.17 0.30 -0.51 4.01 4.01 2cpsA12 ALA 35 H 0.03 0.31 -0.22 -0.55 8.40 7.97 2cpsA12 ALA 35 HA 0.03 0.00 0.34 -0.75 4.34 3.95 2cpsA12 ALA 35 HB3 0.02 0.06 0.10 -0.04 1.41 1.55 2cpsA12 THR 36 H 0.03 0.19 -0.92 -0.55 8.28 7.02 2cpsA12 THR 36 HA 0.02 0.03 0.49 -0.75 4.39 4.18 2cpsA12 THR 36 HB 0.02 0.32 0.16 -0.04 4.32 4.78 2cpsA12 THR 36 HG23 0.02 -0.02 -0.08 -0.04 1.22 1.10 2cpsA12 ILE 37 H 0.04 0.43 0.10 -0.55 8.25 8.27 2cpsA12 ILE 37 HA 0.04 -0.02 0.38 -0.75 4.18 3.84 2cpsA12 ILE 37 HB 0.04 0.10 0.17 -0.04 1.89 2.16 2cpsA12 ILE 37 HG12 0.04 0.33 0.25 -0.04 1.49 2.07 2cpsA12 ILE 37 HG13 0.05 -0.05 0.05 -0.04 1.21 1.22 2cpsA12 ILE 37 HG23 0.05 -0.02 -0.01 -0.04 0.93 0.91 2cpsA12 ILE 37 HD13 0.04 -0.02 0.04 -0.04 0.88 0.90 2cpsA12 GLY 38 H 0.05 0.46 -0.46 -0.55 8.43 7.93 2cpsA12 GLY 38 HA2 0.07 0.00 0.34 -0.51 4.01 3.91 2cpsA12 GLY 38 HA3 0.06 0.07 0.27 -0.51 4.01 3.91 2cpsA12 ILE 39 H 0.05 0.39 0.02 -0.55 8.25 8.16 2cpsA12 ILE 39 HA 0.10 -0.01 0.39 -0.75 4.18 3.91 2cpsA12 ILE 39 HB 0.03 0.12 0.18 -0.04 1.89 2.17 2cpsA12 ILE 39 HG12 -0.03 -0.03 0.07 -0.04 1.49 1.46 2cpsA12 ILE 39 HG13 0.02 -0.05 0.14 -0.04 1.21 1.28 2cpsA12 ILE 39 HG23 -0.01 -0.02 -0.01 -0.04 0.93 0.84 2cpsA12 ILE 39 HD13 0.00 0.08 0.08 -0.04 0.88 1.00 2cpsA12 LYS 40 H 0.06 0.56 -0.29 -0.55 8.42 8.20 2cpsA12 LYS 40 HA 0.06 -0.01 0.39 -0.75 4.32 4.01 2cpsA12 LYS 40 HB2 0.05 0.13 0.10 -0.04 1.87 2.10 2cpsA12 LYS 40 HB3 0.05 0.04 0.04 -0.04 1.79 1.89 2cpsA12 LYS 40 HG2 0.03 -0.02 -0.01 -0.04 1.46 1.42 2cpsA12 LYS 40 HG3 0.04 -0.03 0.05 -0.04 1.46 1.48 2cpsA12 LYS 40 HD2 0.03 -0.00 -0.06 -0.04 1.69 1.62 2cpsA12 LYS 40 HD3 0.02 -0.02 -0.01 -0.04 1.68 1.63 2cpsA12 LYS 40 HE2 0.03 -0.01 -0.02 -0.04 2.99 2.94 2cpsA12 LYS 40 HE3 0.04 -0.03 -0.02 -0.04 2.99 2.94 2cpsA12 LEU 41 H 0.09 0.73 -0.03 -0.55 8.37 8.62 2cpsA12 LEU 41 HA 0.10 -0.02 0.42 -0.75 4.35 4.09 2cpsA12 LEU 41 HB2 0.10 0.27 0.25 -0.04 1.64 2.21 2cpsA12 LEU 41 HB3 0.11 -0.11 0.06 -0.04 1.64 1.65 2cpsA12 LEU 41 HG 0.07 0.05 0.10 -0.04 1.64 1.82 2cpsA12 LEU 41 HD13 0.05 -0.02 -0.03 -0.04 0.93 0.89 2cpsA12 LEU 41 HD23 0.10 -0.02 0.06 -0.04 0.89 0.98 2cpsA12 PHE 42 H 0.23 0.44 -0.51 -0.55 8.34 7.95 2cpsA12 PHE 42 HA 0.09 -0.10 0.56 -0.75 4.62 4.42 2cpsA12 PHE 42 HB2 0.04 0.01 0.12 -0.04 3.15 3.28 2cpsA12 PHE 42 HB3 0.03 0.16 0.16 -0.04 3.06 3.37 2cpsA12 PHE 42 HD2 0.03 0.04 -0.14 -0.04 7.28 7.17 2cpsA12 PHE 42 HE2 0.02 0.04 -0.04 -0.04 7.38 7.37 2cpsA12 PHE 42 HZ 0.02 0.03 -0.06 -0.04 7.32 7.27 2cpsA12 LYS 43 H 0.21 0.52 0.05 -0.55 8.42 8.64 2cpsA12 LYS 43 HA 0.18 0.02 0.35 -0.75 4.32 4.11 2cpsA12 LYS 43 HB2 0.08 0.16 0.15 -0.04 1.87 2.22 2cpsA12 LYS 43 HB3 0.06 -0.03 0.07 -0.04 1.79 1.84 2cpsA12 LYS 43 HG2 0.08 0.01 0.05 -0.04 1.46 1.56 2cpsA12 LYS 43 HG3 0.05 -0.05 0.01 -0.04 1.46 1.43 2cpsA12 LYS 43 HD2 0.02 -0.03 0.01 -0.04 1.69 1.65 2cpsA12 LYS 43 HD3 0.05 0.03 0.05 -0.04 1.68 1.77 2cpsA12 LYS 43 HE2 -0.00 -0.02 -0.01 -0.04 2.99 2.92 2cpsA12 LYS 43 HE3 0.02 0.02 -0.02 -0.04 2.99 2.97 2cpsA12 LYS 44 H 0.10 0.13 -0.82 -0.55 8.42 7.28 2cpsA12 LYS 44 HA -0.04 0.13 0.68 -0.75 4.32 4.34 2cpsA12 LYS 44 HB2 -0.02 -0.01 0.02 -0.04 1.87 1.83 2cpsA12 LYS 44 HB3 -0.01 0.07 0.15 -0.04 1.79 1.96 2cpsA12 LYS 44 HG2 -0.23 0.02 -0.05 -0.04 1.46 1.17 2cpsA12 LYS 44 HG3 -0.12 -0.04 -0.01 -0.04 1.46 1.25 2cpsA12 LYS 44 HD2 -0.16 -0.00 0.01 -0.04 1.69 1.50 2cpsA12 LYS 44 HD3 -0.92 -0.01 -0.17 -0.04 1.68 0.54 2cpsA12 LYS 44 HE2 -0.18 -0.03 -0.01 -0.04 2.99 2.73 2cpsA12 LYS 44 HE3 -0.45 -0.01 -0.04 -0.04 2.99 2.45 2cpsA12 PHE 45 H 0.11 0.37 0.15 -0.55 8.34 8.41 2cpsA12 PHE 45 HA -0.05 0.11 0.63 -0.75 4.62 4.55 2cpsA12 PHE 45 HB2 -0.14 0.14 0.25 -0.04 3.15 3.36 2cpsA12 PHE 45 HB3 -0.16 -0.20 0.04 -0.04 3.06 2.70 2cpsA12 PHE 45 HD2 -0.05 -0.00 0.09 -0.04 7.28 7.27 2cpsA12 PHE 45 HE2 -0.03 -0.01 0.02 -0.04 7.38 7.33 2cpsA12 PHE 45 HZ -0.02 -0.00 0.01 -0.04 7.32 7.26 2cpsA12 THR 46 H -0.06 0.33 0.19 -0.55 8.28 8.20 2cpsA12 THR 46 HA -0.27 -0.06 0.30 -0.75 4.39 3.60 2cpsA12 THR 46 HB 0.27 0.06 -0.04 -0.04 4.32 4.56 2cpsA12 THR 46 HG23 0.06 0.03 -0.63 -0.04 1.22 0.64 2cpsA12 SER 47 H -0.24 -0.04 -0.38 -0.55 8.46 7.26 2cpsA12 SER 47 HA -0.08 -0.10 0.26 -0.75 4.49 3.82 2cpsA12 SER 47 HB2 -0.01 -0.09 0.12 -0.04 3.95 3.93 2cpsA12 SER 47 HB3 -0.08 -0.05 -0.00 -0.04 3.93 3.76 2cpsA12 LYS 48 H 0.10 0.04 -0.06 -0.55 8.42 7.95 2cpsA12 LYS 48 HA 0.04 0.16 0.30 -0.75 4.32 4.07 2cpsA12 LYS 48 HB2 0.14 -0.17 0.14 -0.04 1.87 1.94 2cpsA12 LYS 48 HB3 0.06 -0.00 -0.02 -0.04 1.79 1.78 2cpsA12 LYS 48 HG2 0.07 0.42 0.16 -0.04 1.46 2.06 2cpsA12 LYS 48 HG3 0.07 -0.10 0.09 -0.04 1.46 1.48 2cpsA12 LYS 48 HD2 0.01 -0.07 0.03 -0.04 1.69 1.62 2cpsA12 LYS 48 HD3 0.01 0.06 0.04 -0.04 1.68 1.74 2cpsA12 LYS 48 HE2 -0.04 -0.04 0.03 -0.04 2.99 2.90 2cpsA12 LYS 48 HE3 -0.09 0.17 0.07 -0.04 2.99 3.09 2cpsA12 ALA 49 H 0.03 -0.04 -0.23 -0.55 8.40 7.61 2cpsA12 ALA 49 HA 0.02 0.03 0.30 -0.75 4.34 3.94 2cpsA12 ALA 49 HB3 -0.00 -0.00 0.06 -0.04 1.41 1.42 2cpsA12 SER 50 H 0.01 0.01 -0.12 -0.55 8.46 7.82 2cpsA12 SER 50 HA 0.01 0.13 0.44 -0.75 4.49 4.32 2cpsA12 SER 50 HB2 0.01 0.00 0.06 -0.04 3.95 3.99 2cpsA12 SER 50 HB3 0.01 -0.07 0.04 -0.04 3.93 3.87