============================================================================= 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 27.796 -3.850 19.277 -99.200 -91.000 TYR 21 0.840 23.386 -0.068 -0.216 -99.200 -91.000 TYR 24 0.840 28.657 -0.373 -3.195 -99.200 -91.000 TRP 26 1.040 36.386 -2.822 3.595 -99.200 -91.000 TRP6 26 1.020 38.695 -3.013 4.093 -99.200 -91.000 PHE 42 1.000 61.351 2.806 -4.836 -99.200 -91.000 PHE 45 1.000 61.127 -7.744 -3.810 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2cpsA10 ALA 1 HA 0.00 -0.10 0.17 -0.75 4.34 3.65 2cpsA10 ALA 1 HB3 0.00 -0.01 0.01 -0.04 1.41 1.37 2cpsA10 GLU 2 H 0.00 0.07 0.06 -0.55 8.60 8.18 2cpsA10 GLU 2 HA 0.00 -0.06 0.28 -0.75 4.29 3.76 2cpsA10 GLU 2 HB2 -0.00 0.21 -0.22 -0.04 2.09 2.04 2cpsA10 GLU 2 HB3 -0.00 -0.02 0.23 -0.04 1.99 2.15 2cpsA10 GLU 2 HG2 0.00 -0.04 0.05 -0.04 2.34 2.30 2cpsA10 GLU 2 HG3 0.00 0.03 -0.09 -0.04 2.34 2.24 2cpsA10 GLY 3 H 0.00 -0.01 -0.19 -0.55 8.43 7.68 2cpsA10 GLY 3 HA2 -0.00 0.21 0.37 -0.51 4.01 4.08 2cpsA10 GLY 3 HA3 0.00 -0.05 0.31 -0.51 4.01 3.76 2cpsA10 ASP 4 H 0.00 0.11 0.02 -0.55 8.40 7.99 2cpsA10 ASP 4 HA 0.00 0.13 0.39 -0.75 4.63 4.40 2cpsA10 ASP 4 HB2 0.01 0.00 0.12 -0.04 2.71 2.79 2cpsA10 ASP 4 HB3 0.01 -0.02 0.17 -0.04 2.70 2.81 2cpsA10 ASP 5 H -0.00 0.92 0.11 -0.55 8.40 8.88 2cpsA10 ASP 5 HA 0.01 0.02 0.29 -0.75 4.63 4.20 2cpsA10 ASP 5 HB2 -0.00 0.23 0.06 -0.04 2.71 2.96 2cpsA10 ASP 5 HB3 -0.00 -0.02 0.14 -0.04 2.70 2.77 2cpsA10 PRO 6 HA 0.02 0.16 0.53 -0.51 4.44 4.64 2cpsA10 PRO 6 HB2 0.02 -0.01 0.05 -0.04 2.28 2.30 2cpsA10 PRO 6 HB3 0.01 0.10 0.12 -0.04 2.02 2.21 2cpsA10 PRO 6 HG2 0.01 0.02 0.05 -0.04 2.03 2.06 2cpsA10 PRO 6 HG3 0.01 0.08 0.09 -0.04 2.03 2.17 2cpsA10 PRO 6 HD2 0.01 0.02 0.22 -0.04 3.68 3.89 2cpsA10 PRO 6 HD3 0.01 0.24 0.23 -0.04 3.65 4.09 2cpsA10 ALA 7 H 0.02 0.18 -0.17 -0.55 8.40 7.88 2cpsA10 ALA 7 HA 0.04 0.06 0.35 -0.75 4.34 4.04 2cpsA10 ALA 7 HB3 0.03 0.03 0.04 -0.04 1.41 1.47 2cpsA10 LYS 8 H 0.02 0.21 -0.68 -0.55 8.42 7.41 2cpsA10 LYS 8 HA 0.06 0.03 0.32 -0.75 4.32 3.97 2cpsA10 LYS 8 HB2 0.02 0.08 -0.04 -0.04 1.87 1.88 2cpsA10 LYS 8 HB3 0.01 -0.02 0.02 -0.04 1.79 1.75 2cpsA10 LYS 8 HG2 -0.06 -0.01 -0.01 -0.04 1.46 1.34 2cpsA10 LYS 8 HG3 -0.01 -0.10 -0.04 -0.04 1.46 1.27 2cpsA10 LYS 8 HD2 -0.02 -0.01 0.03 -0.04 1.69 1.64 2cpsA10 LYS 8 HD3 -0.00 0.35 0.07 -0.04 1.68 2.05 2cpsA10 LYS 8 HE2 -0.00 -0.00 -0.01 -0.04 2.99 2.93 2cpsA10 LYS 8 HE3 0.01 -0.00 -0.03 -0.04 2.99 2.92 2cpsA10 ALA 9 H 0.04 0.64 -0.37 -0.55 8.40 8.16 2cpsA10 ALA 9 HA 0.04 0.03 0.31 -0.75 4.34 3.98 2cpsA10 ALA 9 HB3 0.03 -0.00 0.13 -0.04 1.41 1.53 2cpsA10 ALA 10 H 0.05 0.21 -0.01 -0.55 8.40 8.10 2cpsA10 ALA 10 HA 0.03 0.05 0.39 -0.75 4.34 4.05 2cpsA10 ALA 10 HB3 0.02 0.04 0.08 -0.04 1.41 1.51 2cpsA10 PHE 11 H 0.18 0.24 -0.20 -0.55 8.34 8.01 2cpsA10 PHE 11 HA 0.01 0.01 0.37 -0.75 4.62 4.25 2cpsA10 PHE 11 HB2 0.01 0.03 0.11 -0.04 3.15 3.25 2cpsA10 PHE 11 HB3 0.01 0.09 0.04 -0.04 3.06 3.16 2cpsA10 PHE 11 HD2 0.01 -0.01 -0.03 -0.04 7.28 7.21 2cpsA10 PHE 11 HE2 0.01 0.00 -0.00 -0.04 7.38 7.34 2cpsA10 PHE 11 HZ 0.01 0.01 -0.00 -0.04 7.32 7.29 2cpsA10 ASN 12 H 0.17 0.82 -0.24 -0.55 8.53 8.74 2cpsA10 ASN 12 HA 0.15 -0.03 0.53 -0.75 4.76 4.66 2cpsA10 ASN 12 HB2 0.08 0.17 0.05 -0.04 2.88 3.14 2cpsA10 ASN 12 HB3 0.07 0.03 0.04 -0.04 2.79 2.89 2cpsA10 ASN 12 HD21 0.05 0.02 -0.09 -0.04 7.03 6.98 2cpsA10 ASN 12 HD22 0.06 -0.01 -0.01 -0.04 7.74 7.74 2cpsA10 SER 13 H 0.07 0.59 0.02 -0.55 8.46 8.58 2cpsA10 SER 13 HA 0.03 0.01 0.40 -0.75 4.49 4.18 2cpsA10 SER 13 HB2 0.01 0.02 0.00 -0.04 3.95 3.94 2cpsA10 SER 13 HB3 0.02 -0.05 0.08 -0.04 3.93 3.94 2cpsA10 LEU 14 H 0.02 0.44 -0.32 -0.55 8.37 7.96 2cpsA10 LEU 14 HA -0.02 0.07 0.54 -0.75 4.35 4.19 2cpsA10 LEU 14 HB2 -0.10 -0.03 0.05 -0.04 1.64 1.53 2cpsA10 LEU 14 HB3 -0.13 0.16 0.13 -0.04 1.64 1.76 2cpsA10 LEU 14 HG -0.07 0.01 -0.20 -0.04 1.64 1.33 2cpsA10 LEU 14 HD13 -0.05 -0.01 0.09 -0.04 0.93 0.92 2cpsA10 LEU 14 HD23 -0.23 -0.01 -0.01 -0.04 0.89 0.61 2cpsA10 GLN 15 H 0.07 0.30 -0.18 -0.55 8.47 8.12 2cpsA10 GLN 15 HA 0.05 0.12 0.73 -0.75 4.36 4.51 2cpsA10 GLN 15 HB2 0.16 0.03 0.09 -0.04 2.15 2.40 2cpsA10 GLN 15 HB3 0.13 0.06 0.17 -0.04 2.02 2.33 2cpsA10 GLN 15 HG2 0.08 -0.05 -0.10 -0.04 2.40 2.29 2cpsA10 GLN 15 HG3 0.09 -0.01 0.03 -0.04 2.39 2.46 2cpsA10 GLN 15 HE21 0.07 -0.04 -0.05 -0.04 6.97 6.90 2cpsA10 GLN 15 HE22 0.06 -0.00 -0.03 -0.04 7.69 7.68 2cpsA10 ALA 16 H 0.06 0.90 0.14 -0.55 8.40 8.96 2cpsA10 ALA 16 HA 0.06 0.00 0.43 -0.75 4.34 4.08 2cpsA10 ALA 16 HB3 0.05 -0.00 0.08 -0.04 1.41 1.50 2cpsA10 SER 17 H 0.03 0.12 -0.91 -0.55 8.46 7.15 2cpsA10 SER 17 HA 0.02 0.09 0.49 -0.75 4.49 4.33 2cpsA10 SER 17 HB2 0.02 0.12 0.03 -0.04 3.95 4.08 2cpsA10 SER 17 HB3 0.02 -0.05 -0.04 -0.04 3.93 3.81 2cpsA10 ALA 18 H 0.03 0.29 -0.16 -0.55 8.40 8.02 2cpsA10 ALA 18 HA 0.05 0.15 0.72 -0.75 4.34 4.51 2cpsA10 ALA 18 HB3 0.04 0.02 0.18 -0.04 1.41 1.60 2cpsA10 THR 19 H 0.04 0.37 -0.91 -0.55 8.28 7.23 2cpsA10 THR 19 HA 0.07 0.08 0.79 -0.75 4.39 4.57 2cpsA10 THR 19 HB 0.06 0.19 0.09 -0.04 4.32 4.63 2cpsA10 THR 19 HG23 0.12 -0.05 0.08 -0.04 1.22 1.33 2cpsA10 GLU 20 H 0.04 0.23 -0.58 -0.55 8.60 7.74 2cpsA10 GLU 20 HA -0.04 0.19 0.66 -0.75 4.29 4.35 2cpsA10 GLU 20 HB2 -0.03 0.06 0.06 -0.04 2.09 2.14 2cpsA10 GLU 20 HB3 -0.27 0.02 -0.04 -0.04 1.99 1.66 2cpsA10 GLU 20 HG2 -0.03 0.06 0.01 -0.04 2.34 2.34 2cpsA10 GLU 20 HG3 -0.06 0.02 0.03 -0.04 2.34 2.29 2cpsA10 TYR 21 H 0.05 0.12 -0.09 -0.55 8.29 7.82 2cpsA10 TYR 21 HA -0.72 0.24 0.82 -0.75 4.56 4.14 2cpsA10 TYR 21 HB2 -0.13 0.06 0.10 -0.04 3.06 3.05 2cpsA10 TYR 21 HB3 -0.21 0.02 0.04 -0.04 2.98 2.79 2cpsA10 TYR 21 HD2 -0.18 -0.01 0.01 -0.04 7.15 6.93 2cpsA10 TYR 21 HE2 -0.03 0.01 -0.01 -0.04 6.85 6.79 2cpsA10 ILE 22 H 0.04 0.06 -0.12 -0.55 8.25 7.67 2cpsA10 ILE 22 HA 0.04 0.15 0.59 -0.75 4.18 4.20 2cpsA10 ILE 22 HB 0.09 0.06 0.08 -0.04 1.89 2.08 2cpsA10 ILE 22 HG12 0.04 -0.07 0.01 -0.04 1.49 1.44 2cpsA10 ILE 22 HG13 0.05 0.10 0.06 -0.04 1.21 1.38 2cpsA10 ILE 22 HG23 0.05 0.01 -0.01 -0.04 0.93 0.93 2cpsA10 ILE 22 HD13 0.01 0.01 0.02 -0.04 0.88 0.89 2cpsA10 GLY 23 H 0.08 0.19 -0.42 -0.55 8.43 7.73 2cpsA10 GLY 23 HA2 0.46 0.06 0.38 -0.51 4.01 4.40 2cpsA10 GLY 23 HA3 0.22 0.17 0.24 -0.51 4.01 4.13 2cpsA10 TYR 24 H 0.23 0.21 -0.83 -0.55 8.29 7.35 2cpsA10 TYR 24 HA 0.08 0.11 0.46 -0.75 4.56 4.45 2cpsA10 TYR 24 HB2 0.08 0.16 0.09 -0.04 3.06 3.35 2cpsA10 TYR 24 HB3 0.06 -0.01 0.02 -0.04 2.98 3.01 2cpsA10 TYR 24 HD2 0.06 -0.09 -0.13 -0.04 7.15 6.94 2cpsA10 TYR 24 HE2 -0.01 0.01 0.02 -0.04 6.85 6.84 2cpsA10 ALA 25 H 0.18 0.35 -0.18 -0.55 8.40 8.20 2cpsA10 ALA 25 HA 0.07 0.08 0.49 -0.75 4.34 4.23 2cpsA10 ALA 25 HB3 -0.03 0.05 0.12 -0.04 1.41 1.51 2cpsA10 TRP 26 H 0.28 0.23 -0.50 -0.55 7.97 7.43 2cpsA10 TRP 26 HA 0.03 0.01 0.40 -0.75 4.62 4.31 2cpsA10 TRP 26 HB2 0.06 0.15 0.16 -0.04 3.23 3.55 2cpsA10 TRP 26 HB3 0.04 0.03 -0.04 -0.04 3.23 3.21 2cpsA10 TRP 26 HD1 0.03 -0.01 -0.04 -0.04 7.22 7.16 2cpsA10 TRP 26 HE1 0.02 0.01 -0.02 -0.04 10.20 10.17 2cpsA10 TRP 26 HE3 0.02 -0.07 0.09 -0.04 7.59 7.59 2cpsA10 TRP 26 HZ2 0.01 0.02 -0.02 -0.04 7.44 7.42 2cpsA10 TRP 26 HZ3 0.01 -0.01 -0.03 -0.04 7.13 7.06 2cpsA10 TRP 26 HH2 0.01 0.02 -0.02 -0.04 7.19 7.16 2cpsA10 ALA 27 H 0.23 0.32 -0.48 -0.55 8.40 7.92 2cpsA10 ALA 27 HA 0.14 0.06 0.44 -0.75 4.34 4.23 2cpsA10 ALA 27 HB3 0.07 0.04 0.08 -0.04 1.41 1.56 2cpsA10 MET 28 H 0.09 0.24 -0.38 -0.55 8.47 7.87 2cpsA10 MET 28 HA 0.04 0.13 0.65 -0.75 4.52 4.58 2cpsA10 MET 28 HB2 0.03 0.06 0.21 -0.04 2.15 2.41 2cpsA10 MET 28 HB3 0.01 -0.01 -0.01 -0.04 2.03 1.98 2cpsA10 MET 28 HG2 0.03 0.02 -0.01 -0.04 2.63 2.64 2cpsA10 MET 28 HG3 0.02 0.00 0.02 -0.04 2.56 2.56 2cpsA10 MET 28 HE3 0.01 0.00 -0.00 -0.04 2.10 2.07 2cpsA10 VAL 29 H 0.01 0.76 0.14 -0.55 8.24 8.59 2cpsA10 VAL 29 HA -0.05 0.03 0.41 -0.75 4.13 3.77 2cpsA10 VAL 29 HB -0.18 0.07 0.16 -0.04 2.12 2.12 2cpsA10 VAL 29 HG13 -0.25 -0.01 -0.04 -0.04 0.97 0.63 2cpsA10 VAL 29 HG23 -0.27 0.01 -0.03 -0.04 0.95 0.62 2cpsA10 VAL 30 H 0.17 0.50 -0.34 -0.55 8.24 8.02 2cpsA10 VAL 30 HA 0.16 0.01 0.39 -0.75 4.13 3.94 2cpsA10 VAL 30 HB 0.27 0.21 0.14 -0.04 2.12 2.70 2cpsA10 VAL 30 HG13 0.09 -0.01 -0.07 -0.04 0.97 0.94 2cpsA10 VAL 30 HG23 0.11 -0.02 0.03 -0.04 0.95 1.03 2cpsA10 VAL 31 H 0.06 0.36 -0.49 -0.55 8.24 7.62 2cpsA10 VAL 31 HA 0.04 0.05 0.54 -0.75 4.13 4.01 2cpsA10 VAL 31 HB 0.03 0.20 0.19 -0.04 2.12 2.50 2cpsA10 VAL 31 HG13 0.02 -0.02 0.04 -0.04 0.97 0.97 2cpsA10 VAL 31 HG23 0.04 -0.01 0.08 -0.04 0.95 1.02 2cpsA10 ILE 32 H 0.03 0.36 -0.20 -0.55 8.25 7.88 2cpsA10 ILE 32 HA 0.01 0.12 0.69 -0.75 4.18 4.25 2cpsA10 ILE 32 HB -0.01 0.06 0.18 -0.04 1.89 2.09 2cpsA10 ILE 32 HG12 0.00 -0.00 -0.01 -0.04 1.49 1.43 2cpsA10 ILE 32 HG13 0.01 0.11 -0.03 -0.04 1.21 1.26 2cpsA10 ILE 32 HG23 -0.01 -0.01 -0.00 -0.04 0.93 0.87 2cpsA10 ILE 32 HD13 -0.02 -0.02 -0.06 -0.04 0.88 0.74 2cpsA10 VAL 33 H 0.03 0.77 0.14 -0.55 8.24 8.63 2cpsA10 VAL 33 HA 0.03 0.10 0.60 -0.75 4.13 4.10 2cpsA10 VAL 33 HB 0.07 0.10 0.11 -0.04 2.12 2.36 2cpsA10 VAL 33 HG13 0.08 -0.01 -0.06 -0.04 0.97 0.93 2cpsA10 VAL 33 HG23 0.00 0.01 0.01 -0.04 0.95 0.93 2cpsA10 GLY 34 H 0.05 0.33 -0.29 -0.55 8.43 7.97 2cpsA10 GLY 34 HA2 0.05 0.01 0.51 -0.51 4.01 4.06 2cpsA10 GLY 34 HA3 0.05 0.21 0.36 -0.51 4.01 4.12 2cpsA10 ALA 35 H 0.03 0.29 -0.42 -0.55 8.40 7.76 2cpsA10 ALA 35 HA 0.03 0.03 0.34 -0.75 4.34 3.99 2cpsA10 ALA 35 HB3 0.02 0.07 0.08 -0.04 1.41 1.55 2cpsA10 THR 36 H 0.03 0.21 -0.75 -0.55 8.28 7.22 2cpsA10 THR 36 HA 0.03 0.06 0.45 -0.75 4.39 4.18 2cpsA10 THR 36 HB 0.03 0.35 0.18 -0.04 4.32 4.84 2cpsA10 THR 36 HG23 0.03 -0.02 -0.05 -0.04 1.22 1.13 2cpsA10 ILE 37 H 0.04 0.39 -0.05 -0.55 8.25 8.08 2cpsA10 ILE 37 HA 0.05 -0.02 0.43 -0.75 4.18 3.89 2cpsA10 ILE 37 HB 0.05 0.21 0.19 -0.04 1.89 2.29 2cpsA10 ILE 37 HG12 0.05 -0.05 0.08 -0.04 1.49 1.53 2cpsA10 ILE 37 HG13 0.05 0.19 0.19 -0.04 1.21 1.60 2cpsA10 ILE 37 HG23 0.05 -0.02 -0.01 -0.04 0.93 0.91 2cpsA10 ILE 37 HD13 0.05 -0.01 0.02 -0.04 0.88 0.91 2cpsA10 GLY 38 H 0.05 0.43 -0.58 -0.55 8.43 7.79 2cpsA10 GLY 38 HA2 0.07 0.00 0.40 -0.51 4.01 3.97 2cpsA10 GLY 38 HA3 0.06 0.09 0.27 -0.51 4.01 3.92 2cpsA10 ILE 39 H 0.07 0.51 -0.40 -0.55 8.25 7.88 2cpsA10 ILE 39 HA 0.14 0.11 0.75 -0.75 4.18 4.42 2cpsA10 ILE 39 HB 0.04 0.03 0.15 -0.04 1.89 2.06 2cpsA10 ILE 39 HG12 0.04 0.12 0.36 -0.04 1.49 1.96 2cpsA10 ILE 39 HG13 0.02 -0.07 0.05 -0.04 1.21 1.16 2cpsA10 ILE 39 HG23 -0.01 -0.02 0.04 -0.04 0.93 0.90 2cpsA10 ILE 39 HD13 0.05 -0.07 -0.13 -0.04 0.88 0.68 2cpsA10 LYS 40 H 0.07 0.62 0.15 -0.55 8.42 8.71 2cpsA10 LYS 40 HA 0.06 0.05 0.40 -0.75 4.32 4.08 2cpsA10 LYS 40 HB2 0.05 0.06 0.14 -0.04 1.87 2.08 2cpsA10 LYS 40 HB3 0.06 0.03 0.01 -0.04 1.79 1.85 2cpsA10 LYS 40 HG2 0.04 0.00 -0.00 -0.04 1.46 1.45 2cpsA10 LYS 40 HG3 0.04 0.00 0.05 -0.04 1.46 1.50 2cpsA10 LYS 40 HD2 0.03 -0.01 -0.03 -0.04 1.69 1.65 2cpsA10 LYS 40 HD3 0.02 0.01 -0.01 -0.04 1.68 1.66 2cpsA10 LYS 40 HE2 0.02 0.01 -0.03 -0.04 2.99 2.96 2cpsA10 LYS 40 HE3 0.04 -0.07 -0.01 -0.04 2.99 2.91 2cpsA10 LEU 41 H 0.10 0.66 -0.12 -0.55 8.37 8.46 2cpsA10 LEU 41 HA 0.16 0.02 0.39 -0.75 4.35 4.16 2cpsA10 LEU 41 HB2 0.10 0.14 0.11 -0.04 1.64 1.95 2cpsA10 LEU 41 HB3 0.11 -0.07 -0.00 -0.04 1.64 1.63 2cpsA10 LEU 41 HG 0.10 0.02 0.09 -0.04 1.64 1.80 2cpsA10 LEU 41 HD13 0.04 -0.00 -0.06 -0.04 0.93 0.87 2cpsA10 LEU 41 HD23 0.20 -0.02 0.04 -0.04 0.89 1.07 2cpsA10 PHE 42 H 0.23 0.25 -0.67 -0.55 8.34 7.61 2cpsA10 PHE 42 HA 0.07 -0.13 0.53 -0.75 4.62 4.34 2cpsA10 PHE 42 HB2 0.03 0.18 0.24 -0.04 3.15 3.57 2cpsA10 PHE 42 HB3 0.03 0.12 0.18 -0.04 3.06 3.35 2cpsA10 PHE 42 HD2 0.03 0.05 -0.03 -0.04 7.28 7.29 2cpsA10 PHE 42 HE2 0.02 0.03 -0.03 -0.04 7.38 7.36 2cpsA10 PHE 42 HZ 0.02 0.02 -0.04 -0.04 7.32 7.27 2cpsA10 LYS 43 H 0.20 0.60 0.05 -0.55 8.42 8.71 2cpsA10 LYS 43 HA 0.13 0.03 0.37 -0.75 4.32 4.09 2cpsA10 LYS 43 HB2 0.07 0.07 0.15 -0.04 1.87 2.11 2cpsA10 LYS 43 HB3 0.04 -0.04 0.10 -0.04 1.79 1.85 2cpsA10 LYS 43 HG2 0.03 -0.04 0.04 -0.04 1.46 1.46 2cpsA10 LYS 43 HG3 0.03 -0.03 -0.02 -0.04 1.46 1.40 2cpsA10 LYS 43 HD2 0.01 -0.03 0.01 -0.04 1.69 1.64 2cpsA10 LYS 43 HD3 0.01 0.02 0.04 -0.04 1.68 1.71 2cpsA10 LYS 43 HE2 -0.03 -0.03 -0.01 -0.04 2.99 2.89 2cpsA10 LYS 43 HE3 -0.04 -0.00 0.00 -0.04 2.99 2.91 2cpsA10 LYS 44 H 0.12 0.10 -0.85 -0.55 8.42 7.23 2cpsA10 LYS 44 HA -0.03 0.15 0.85 -0.75 4.32 4.55 2cpsA10 LYS 44 HB2 0.03 0.15 0.05 -0.04 1.87 2.05 2cpsA10 LYS 44 HB3 -0.10 -0.04 0.06 -0.04 1.79 1.66 2cpsA10 LYS 44 HG2 -0.04 0.02 -0.02 -0.04 1.46 1.38 2cpsA10 LYS 44 HG3 -0.05 -0.06 -0.03 -0.04 1.46 1.27 2cpsA10 LYS 44 HD2 -0.31 0.03 -0.12 -0.04 1.69 1.24 2cpsA10 LYS 44 HD3 -0.13 0.01 0.02 -0.04 1.68 1.55 2cpsA10 LYS 44 HE2 -0.22 -0.01 -0.03 -0.04 2.99 2.69 2cpsA10 LYS 44 HE3 -0.10 -0.02 -0.01 -0.04 2.99 2.82 2cpsA10 PHE 45 H 0.16 0.76 0.30 -0.55 8.34 9.01 2cpsA10 PHE 45 HA -0.01 0.11 0.65 -0.75 4.62 4.62 2cpsA10 PHE 45 HB2 -0.04 0.19 0.22 -0.04 3.15 3.47 2cpsA10 PHE 45 HB3 -0.07 -0.18 -0.00 -0.04 3.06 2.76 2cpsA10 PHE 45 HD2 -0.02 -0.02 0.07 -0.04 7.28 7.27 2cpsA10 PHE 45 HE2 -0.01 -0.01 0.00 -0.04 7.38 7.33 2cpsA10 PHE 45 HZ -0.01 -0.01 -0.00 -0.04 7.32 7.26 2cpsA10 THR 46 H 0.12 0.22 0.24 -0.55 8.28 8.31 2cpsA10 THR 46 HA -0.19 -0.08 0.44 -0.75 4.39 3.79 2cpsA10 THR 46 HB 0.28 0.16 0.03 -0.04 4.32 4.76 2cpsA10 THR 46 HG23 0.07 0.03 -0.44 -0.04 1.22 0.84 2cpsA10 SER 47 H -0.34 0.02 -0.12 -0.55 8.46 7.48 2cpsA10 SER 47 HA -0.18 -0.08 0.23 -0.75 4.49 3.71 2cpsA10 SER 47 HB2 -0.09 0.05 0.18 -0.04 3.95 4.04 2cpsA10 SER 47 HB3 -0.26 -0.09 0.01 -0.04 3.93 3.55 2cpsA10 LYS 48 H 0.06 0.33 -0.72 -0.55 8.42 7.53 2cpsA10 LYS 48 HA 0.04 0.04 0.37 -0.75 4.32 4.02 2cpsA10 LYS 48 HB2 0.28 -0.12 0.21 -0.04 1.87 2.21 2cpsA10 LYS 48 HB3 0.14 -0.12 -0.02 -0.04 1.79 1.76 2cpsA10 LYS 48 HG2 0.06 0.23 0.11 -0.04 1.46 1.82 2cpsA10 LYS 48 HG3 0.05 -0.09 0.10 -0.04 1.46 1.47 2cpsA10 LYS 48 HD2 0.03 -0.08 0.02 -0.04 1.69 1.62 2cpsA10 LYS 48 HD3 0.05 -0.04 0.03 -0.04 1.68 1.67 2cpsA10 LYS 48 HE2 0.03 -0.08 0.03 -0.04 2.99 2.92 2cpsA10 LYS 48 HE3 0.04 0.12 0.04 -0.04 2.99 3.15 2cpsA10 ALA 49 H 0.02 -0.08 -0.18 -0.55 8.40 7.62 2cpsA10 ALA 49 HA 0.00 -0.01 0.29 -0.75 4.34 3.87 2cpsA10 ALA 49 HB3 -0.09 -0.03 -0.00 -0.04 1.41 1.24 2cpsA10 SER 50 H -0.02 -0.01 0.07 -0.55 8.46 7.97 2cpsA10 SER 50 HA -0.01 -0.02 0.22 -0.75 4.49 3.92 2cpsA10 SER 50 HB2 -0.02 -0.05 0.05 -0.04 3.95 3.90 2cpsA10 SER 50 HB3 -0.03 -0.10 -0.24 -0.04 3.93 3.51