============================================================================= 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 9.316 3.828 12.351 -99.200 -91.000 TYR 21 0.840 24.719 8.924 1.260 -99.200 -91.000 TYR 24 0.840 28.148 4.371 -1.332 -99.200 -91.000 TRP 26 1.040 35.270 -0.033 5.216 -99.200 -91.000 TRP6 26 1.020 37.408 -0.961 5.651 -99.200 -91.000 PHE 42 1.000 61.471 3.396 -4.301 -99.200 -91.000 PHE 45 1.000 64.247 -4.929 -4.709 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2cpsA2 ALA 1 HA 0.00 -0.08 0.20 -0.75 4.34 3.71 2cpsA2 ALA 1 HB3 0.01 -0.01 0.01 -0.04 1.41 1.37 2cpsA2 GLU 2 H 0.00 0.06 0.06 -0.55 8.60 8.18 2cpsA2 GLU 2 HA 0.00 0.03 0.36 -0.75 4.29 3.92 2cpsA2 GLU 2 HB2 0.00 -0.02 0.13 -0.04 2.09 2.17 2cpsA2 GLU 2 HB3 0.00 -0.04 -0.07 -0.04 1.99 1.85 2cpsA2 GLU 2 HG2 0.00 0.05 -0.02 -0.04 2.34 2.32 2cpsA2 GLU 2 HG3 0.00 0.01 0.03 -0.04 2.34 2.34 2cpsA2 GLY 3 H 0.00 0.11 0.18 -0.55 8.43 8.18 2cpsA2 GLY 3 HA2 0.00 0.04 0.43 -0.51 4.01 3.98 2cpsA2 GLY 3 HA3 0.00 0.02 0.40 -0.51 4.01 3.93 2cpsA2 ASP 4 H 0.00 0.18 0.23 -0.55 8.40 8.26 2cpsA2 ASP 4 HA -0.00 0.12 0.58 -0.75 4.63 4.58 2cpsA2 ASP 4 HB2 -0.00 0.03 -0.47 -0.04 2.71 2.23 2cpsA2 ASP 4 HB3 -0.00 -0.12 0.01 -0.04 2.70 2.55 2cpsA2 ASP 5 H 0.00 0.21 0.03 -0.55 8.40 8.09 2cpsA2 ASP 5 HA 0.01 0.09 0.44 -0.75 4.63 4.41 2cpsA2 ASP 5 HB2 -0.01 0.32 -0.06 -0.04 2.71 2.92 2cpsA2 ASP 5 HB3 -0.02 -0.02 0.09 -0.04 2.70 2.70 2cpsA2 PRO 6 HA 0.01 0.15 0.62 -0.51 4.44 4.71 2cpsA2 PRO 6 HB2 0.02 0.04 0.15 -0.04 2.28 2.44 2cpsA2 PRO 6 HB3 0.01 0.06 0.10 -0.04 2.02 2.15 2cpsA2 PRO 6 HG2 0.02 0.06 -0.02 -0.04 2.03 2.05 2cpsA2 PRO 6 HG3 0.01 0.17 -0.02 -0.04 2.03 2.15 2cpsA2 PRO 6 HD2 0.02 0.12 0.11 -0.04 3.68 3.89 2cpsA2 PRO 6 HD3 0.01 0.08 0.13 -0.04 3.65 3.83 2cpsA2 ALA 7 H 0.04 0.15 -0.50 -0.55 8.40 7.54 2cpsA2 ALA 7 HA 0.06 0.17 0.78 -0.75 4.34 4.59 2cpsA2 ALA 7 HB3 0.10 0.04 0.06 -0.04 1.41 1.57 2cpsA2 LYS 8 H 0.04 0.24 -0.38 -0.55 8.42 7.76 2cpsA2 LYS 8 HA 0.04 0.10 0.38 -0.75 4.32 4.09 2cpsA2 LYS 8 HB2 -0.00 0.04 0.06 -0.04 1.87 1.93 2cpsA2 LYS 8 HB3 -0.01 0.14 0.12 -0.04 1.79 2.00 2cpsA2 LYS 8 HG2 0.02 -0.21 0.00 -0.04 1.46 1.23 2cpsA2 LYS 8 HG3 0.02 0.03 -0.16 -0.04 1.46 1.31 2cpsA2 LYS 8 HD2 0.01 0.04 0.09 -0.04 1.69 1.79 2cpsA2 LYS 8 HD3 0.01 0.01 0.01 -0.04 1.68 1.66 2cpsA2 LYS 8 HE2 -0.01 0.07 0.06 -0.04 2.99 3.07 2cpsA2 LYS 8 HE3 -0.00 0.01 0.02 -0.04 2.99 2.97 2cpsA2 ALA 9 H 0.05 0.15 -0.33 -0.55 8.40 7.72 2cpsA2 ALA 9 HA 0.05 0.15 0.51 -0.75 4.34 4.29 2cpsA2 ALA 9 HB3 0.03 0.05 0.04 -0.04 1.41 1.49 2cpsA2 ALA 10 H 0.06 0.10 -0.10 -0.55 8.40 7.91 2cpsA2 ALA 10 HA 0.02 0.08 0.38 -0.75 4.34 4.07 2cpsA2 ALA 10 HB3 0.03 0.04 0.08 -0.04 1.41 1.52 2cpsA2 PHE 11 H 0.19 0.36 -0.51 -0.55 8.34 7.82 2cpsA2 PHE 11 HA 0.01 0.07 0.51 -0.75 4.62 4.45 2cpsA2 PHE 11 HB2 0.00 0.23 0.10 -0.04 3.15 3.44 2cpsA2 PHE 11 HB3 0.00 0.06 0.03 -0.04 3.06 3.11 2cpsA2 PHE 11 HD2 0.00 -0.01 -0.09 -0.04 7.28 7.15 2cpsA2 PHE 11 HE2 0.00 0.00 -0.02 -0.04 7.38 7.33 2cpsA2 PHE 11 HZ 0.00 0.01 -0.01 -0.04 7.32 7.28 2cpsA2 ASN 12 H 0.16 0.40 -0.12 -0.55 8.53 8.43 2cpsA2 ASN 12 HA 0.12 0.06 0.49 -0.75 4.76 4.68 2cpsA2 ASN 12 HB2 0.08 0.13 0.20 -0.04 2.88 3.25 2cpsA2 ASN 12 HB3 0.06 0.03 0.08 -0.04 2.79 2.91 2cpsA2 ASN 12 HD21 0.03 -0.00 0.01 -0.04 7.03 7.03 2cpsA2 ASN 12 HD22 0.03 -0.01 0.02 -0.04 7.74 7.73 2cpsA2 SER 13 H 0.05 0.33 -0.41 -0.55 8.46 7.89 2cpsA2 SER 13 HA 0.02 0.10 0.58 -0.75 4.49 4.43 2cpsA2 SER 13 HB2 0.02 0.23 0.06 -0.04 3.95 4.22 2cpsA2 SER 13 HB3 0.01 0.02 -0.09 -0.04 3.93 3.83 2cpsA2 LEU 14 H -0.02 0.36 -0.25 -0.55 8.37 7.91 2cpsA2 LEU 14 HA -0.04 0.02 0.36 -0.75 4.35 3.93 2cpsA2 LEU 14 HB2 -0.14 0.11 0.20 -0.04 1.64 1.78 2cpsA2 LEU 14 HB3 -0.17 0.14 0.17 -0.04 1.64 1.74 2cpsA2 LEU 14 HG -0.10 -0.01 -0.27 -0.04 1.64 1.23 2cpsA2 LEU 14 HD13 -0.07 -0.01 0.05 -0.04 0.93 0.86 2cpsA2 LEU 14 HD23 -0.26 -0.01 -0.01 -0.04 0.89 0.57 2cpsA2 GLN 15 H -0.00 0.27 -0.46 -0.55 8.47 7.73 2cpsA2 GLN 15 HA -0.00 0.04 0.38 -0.75 4.36 4.02 2cpsA2 GLN 15 HB2 0.04 0.02 0.08 -0.04 2.15 2.24 2cpsA2 GLN 15 HB3 0.03 0.14 0.03 -0.04 2.02 2.18 2cpsA2 GLN 15 HG2 0.03 0.00 -0.03 -0.04 2.40 2.36 2cpsA2 GLN 15 HG3 0.01 -0.01 -0.14 -0.04 2.39 2.21 2cpsA2 GLN 15 HE21 0.01 -0.01 0.02 -0.04 6.97 6.95 2cpsA2 GLN 15 HE22 0.01 -0.01 0.02 -0.04 7.69 7.67 2cpsA2 ALA 16 H 0.01 0.25 -0.41 -0.55 8.40 7.71 2cpsA2 ALA 16 HA 0.01 0.08 0.63 -0.75 4.34 4.31 2cpsA2 ALA 16 HB3 0.01 0.00 0.15 -0.04 1.41 1.53 2cpsA2 SER 17 H -0.00 0.40 -0.85 -0.55 8.46 7.47 2cpsA2 SER 17 HA 0.00 0.13 0.83 -0.75 4.49 4.70 2cpsA2 SER 17 HB2 -0.01 -0.10 0.15 -0.04 3.95 3.95 2cpsA2 SER 17 HB3 -0.01 0.13 -0.04 -0.04 3.93 3.98 2cpsA2 ALA 18 H 0.01 0.25 -0.46 -0.55 8.40 7.66 2cpsA2 ALA 18 HA 0.04 0.15 0.71 -0.75 4.34 4.48 2cpsA2 ALA 18 HB3 0.03 0.05 0.18 -0.04 1.41 1.63 2cpsA2 THR 19 H 0.01 0.43 -0.68 -0.55 8.28 7.50 2cpsA2 THR 19 HA 0.01 0.11 0.73 -0.75 4.39 4.49 2cpsA2 THR 19 HB 0.02 -0.03 0.14 -0.04 4.32 4.41 2cpsA2 THR 19 HG23 0.02 0.01 -0.10 -0.04 1.22 1.11 2cpsA2 GLU 20 H 0.01 0.20 -0.52 -0.55 8.60 7.75 2cpsA2 GLU 20 HA -0.13 0.17 0.62 -0.75 4.29 4.20 2cpsA2 GLU 20 HB2 -0.03 0.03 0.08 -0.04 2.09 2.13 2cpsA2 GLU 20 HB3 -0.26 0.04 -0.02 -0.04 1.99 1.71 2cpsA2 GLU 20 HG2 -0.03 0.03 0.02 -0.04 2.34 2.32 2cpsA2 GLU 20 HG3 -0.04 0.03 0.04 -0.04 2.34 2.34 2cpsA2 TYR 21 H -0.02 0.11 -0.20 -0.55 8.29 7.64 2cpsA2 TYR 21 HA -0.68 0.24 0.89 -0.75 4.56 4.26 2cpsA2 TYR 21 HB2 -0.11 0.06 0.07 -0.04 3.06 3.04 2cpsA2 TYR 21 HB3 -0.12 0.03 0.04 -0.04 2.98 2.89 2cpsA2 TYR 21 HD2 -0.03 -0.03 -0.01 -0.04 7.15 7.04 2cpsA2 TYR 21 HE2 0.03 0.02 -0.02 -0.04 6.85 6.84 2cpsA2 ILE 22 H -0.07 0.05 -0.10 -0.55 8.25 7.59 2cpsA2 ILE 22 HA -0.02 0.17 0.67 -0.75 4.18 4.25 2cpsA2 ILE 22 HB 0.02 0.02 0.08 -0.04 1.89 1.97 2cpsA2 ILE 22 HG12 0.01 -0.09 -0.04 -0.04 1.49 1.34 2cpsA2 ILE 22 HG13 0.01 0.07 0.03 -0.04 1.21 1.29 2cpsA2 ILE 22 HG23 0.05 0.02 0.04 -0.04 0.93 1.00 2cpsA2 ILE 22 HD13 -0.01 0.02 0.00 -0.04 0.88 0.85 2cpsA2 GLY 23 H -0.21 0.12 -0.42 -0.55 8.43 7.37 2cpsA2 GLY 23 HA2 0.20 0.15 0.56 -0.51 4.01 4.41 2cpsA2 GLY 23 HA3 0.07 0.15 0.26 -0.51 4.01 3.97 2cpsA2 TYR 24 H -0.20 0.17 -0.34 -0.55 8.29 7.37 2cpsA2 TYR 24 HA 0.06 0.10 0.53 -0.75 4.56 4.50 2cpsA2 TYR 24 HB2 0.04 0.10 -0.00 -0.04 3.06 3.16 2cpsA2 TYR 24 HB3 0.03 0.01 0.06 -0.04 2.98 3.04 2cpsA2 TYR 24 HD2 0.01 -0.05 -0.12 -0.04 7.15 6.95 2cpsA2 TYR 24 HE2 -0.15 -0.03 0.04 -0.04 6.85 6.66 2cpsA2 ALA 25 H 0.10 0.15 -0.39 -0.55 8.40 7.71 2cpsA2 ALA 25 HA 0.04 0.08 0.36 -0.75 4.34 4.06 2cpsA2 ALA 25 HB3 -0.05 0.06 0.07 -0.04 1.41 1.44 2cpsA2 TRP 26 H 0.28 0.17 -0.83 -0.55 7.97 7.04 2cpsA2 TRP 26 HA 0.02 0.12 0.61 -0.75 4.62 4.62 2cpsA2 TRP 26 HB2 0.04 0.20 0.13 -0.04 3.23 3.56 2cpsA2 TRP 26 HB3 0.03 0.00 -0.03 -0.04 3.23 3.19 2cpsA2 TRP 26 HD1 0.01 0.08 0.04 -0.04 7.22 7.31 2cpsA2 TRP 26 HE1 0.00 0.01 -0.01 -0.04 10.20 10.17 2cpsA2 TRP 26 HE3 0.02 -0.09 0.01 -0.04 7.59 7.49 2cpsA2 TRP 26 HZ2 0.01 0.01 -0.01 -0.04 7.44 7.41 2cpsA2 TRP 26 HZ3 0.01 -0.01 -0.02 -0.04 7.13 7.07 2cpsA2 TRP 26 HH2 0.01 0.01 -0.01 -0.04 7.19 7.16 2cpsA2 ALA 27 H 0.28 0.29 0.03 -0.55 8.40 8.45 2cpsA2 ALA 27 HA 0.15 0.03 0.35 -0.75 4.34 4.12 2cpsA2 ALA 27 HB3 0.10 0.04 0.11 -0.04 1.41 1.62 2cpsA2 MET 28 H 0.11 0.24 -0.62 -0.55 8.47 7.66 2cpsA2 MET 28 HA 0.05 0.08 0.49 -0.75 4.52 4.38 2cpsA2 MET 28 HB2 0.03 0.10 0.01 -0.04 2.15 2.25 2cpsA2 MET 28 HB3 0.02 -0.01 -0.04 -0.04 2.03 1.96 2cpsA2 MET 28 HG2 0.06 0.09 -0.01 -0.04 2.63 2.73 2cpsA2 MET 28 HG3 0.03 0.00 -0.02 -0.04 2.56 2.54 2cpsA2 MET 28 HE3 0.02 0.00 -0.02 -0.04 2.10 2.06 2cpsA2 VAL 29 H 0.05 0.30 -0.16 -0.55 8.24 7.88 2cpsA2 VAL 29 HA -0.02 0.01 0.40 -0.75 4.13 3.77 2cpsA2 VAL 29 HB -0.10 0.15 0.35 -0.04 2.12 2.48 2cpsA2 VAL 29 HG13 0.18 -0.03 -0.08 -0.04 0.97 1.00 2cpsA2 VAL 29 HG23 -0.27 -0.01 0.07 -0.04 0.95 0.70 2cpsA2 VAL 30 H 0.18 0.47 -0.20 -0.55 8.24 8.14 2cpsA2 VAL 30 HA 0.12 0.01 0.36 -0.75 4.13 3.86 2cpsA2 VAL 30 HB 0.10 0.21 0.06 -0.04 2.12 2.45 2cpsA2 VAL 30 HG13 0.06 -0.01 -0.04 -0.04 0.97 0.95 2cpsA2 VAL 30 HG23 0.18 -0.01 -0.00 -0.04 0.95 1.09 2cpsA2 VAL 31 H 0.06 0.35 -0.50 -0.55 8.24 7.60 2cpsA2 VAL 31 HA 0.03 0.04 0.58 -0.75 4.13 4.03 2cpsA2 VAL 31 HB 0.03 0.21 0.21 -0.04 2.12 2.53 2cpsA2 VAL 31 HG13 0.02 -0.03 0.03 -0.04 0.97 0.95 2cpsA2 VAL 31 HG23 0.03 0.05 0.06 -0.04 0.95 1.05 2cpsA2 ILE 32 H 0.03 0.47 -0.08 -0.55 8.25 8.12 2cpsA2 ILE 32 HA 0.01 0.05 0.63 -0.75 4.18 4.11 2cpsA2 ILE 32 HB -0.00 0.08 0.17 -0.04 1.89 2.09 2cpsA2 ILE 32 HG12 -0.00 -0.03 -0.03 -0.04 1.49 1.39 2cpsA2 ILE 32 HG13 0.01 0.26 -0.07 -0.04 1.21 1.37 2cpsA2 ILE 32 HG23 -0.01 -0.02 -0.00 -0.04 0.93 0.86 2cpsA2 ILE 32 HD13 -0.02 -0.02 -0.08 -0.04 0.88 0.72 2cpsA2 VAL 33 H 0.04 0.56 -0.11 -0.55 8.24 8.18 2cpsA2 VAL 33 HA 0.03 0.04 0.43 -0.75 4.13 3.87 2cpsA2 VAL 33 HB 0.06 0.19 0.13 -0.04 2.12 2.45 2cpsA2 VAL 33 HG13 0.05 -0.02 -0.00 -0.04 0.97 0.96 2cpsA2 VAL 33 HG23 0.08 -0.03 -0.13 -0.04 0.95 0.82 2cpsA2 GLY 34 H 0.03 0.31 -0.34 -0.55 8.43 7.89 2cpsA2 GLY 34 HA2 0.03 0.05 0.49 -0.51 4.01 4.06 2cpsA2 GLY 34 HA3 0.03 0.13 0.29 -0.51 4.01 3.95 2cpsA2 ALA 35 H 0.02 0.30 -0.20 -0.55 8.40 7.98 2cpsA2 ALA 35 HA 0.01 0.03 0.34 -0.75 4.34 3.96 2cpsA2 ALA 35 HB3 0.00 0.04 0.10 -0.04 1.41 1.52 2cpsA2 THR 36 H 0.02 0.23 -0.89 -0.55 8.28 7.09 2cpsA2 THR 36 HA 0.01 0.07 0.57 -0.75 4.39 4.29 2cpsA2 THR 36 HB 0.02 0.35 0.19 -0.04 4.32 4.83 2cpsA2 THR 36 HG23 0.02 -0.02 -0.06 -0.04 1.22 1.12 2cpsA2 ILE 37 H 0.03 0.41 0.08 -0.55 8.25 8.22 2cpsA2 ILE 37 HA 0.04 -0.01 0.44 -0.75 4.18 3.90 2cpsA2 ILE 37 HB 0.04 0.14 0.17 -0.04 1.89 2.19 2cpsA2 ILE 37 HG12 0.03 -0.04 0.09 -0.04 1.49 1.53 2cpsA2 ILE 37 HG13 0.03 0.25 0.22 -0.04 1.21 1.68 2cpsA2 ILE 37 HG23 0.04 -0.01 0.04 -0.04 0.93 0.95 2cpsA2 ILE 37 HD13 0.03 -0.01 0.01 -0.04 0.88 0.87 2cpsA2 GLY 38 H 0.04 0.35 -0.65 -0.55 8.43 7.62 2cpsA2 GLY 38 HA2 0.08 0.07 0.51 -0.51 4.01 4.15 2cpsA2 GLY 38 HA3 0.05 0.08 0.23 -0.51 4.01 3.86 2cpsA2 ILE 39 H 0.05 0.39 -0.23 -0.55 8.25 7.91 2cpsA2 ILE 39 HA 0.05 0.13 0.73 -0.75 4.18 4.34 2cpsA2 ILE 39 HB 0.02 0.03 0.10 -0.04 1.89 2.01 2cpsA2 ILE 39 HG12 0.01 0.16 0.36 -0.04 1.49 1.98 2cpsA2 ILE 39 HG13 -0.01 -0.06 0.07 -0.04 1.21 1.17 2cpsA2 ILE 39 HG23 -0.03 -0.01 0.04 -0.04 0.93 0.88 2cpsA2 ILE 39 HD13 -0.03 -0.07 -0.12 -0.04 0.88 0.62 2cpsA2 LYS 40 H 0.06 0.63 0.10 -0.55 8.42 8.66 2cpsA2 LYS 40 HA 0.06 0.08 0.41 -0.75 4.32 4.13 2cpsA2 LYS 40 HB2 0.04 0.11 0.10 -0.04 1.87 2.08 2cpsA2 LYS 40 HB3 0.05 0.02 0.07 -0.04 1.79 1.89 2cpsA2 LYS 40 HG2 0.03 0.00 -0.03 -0.04 1.46 1.41 2cpsA2 LYS 40 HG3 0.04 0.00 0.03 -0.04 1.46 1.48 2cpsA2 LYS 40 HD2 0.03 0.00 -0.03 -0.04 1.69 1.65 2cpsA2 LYS 40 HD3 0.02 0.00 -0.01 -0.04 1.68 1.65 2cpsA2 LYS 40 HE2 0.03 -0.01 -0.03 -0.04 2.99 2.94 2cpsA2 LYS 40 HE3 0.02 -0.00 -0.01 -0.04 2.99 2.96 2cpsA2 LEU 41 H 0.09 0.44 -0.15 -0.55 8.37 8.21 2cpsA2 LEU 41 HA 0.08 0.03 0.36 -0.75 4.35 4.06 2cpsA2 LEU 41 HB2 0.12 0.13 0.11 -0.04 1.64 1.96 2cpsA2 LEU 41 HB3 0.15 -0.04 0.01 -0.04 1.64 1.71 2cpsA2 LEU 41 HG 0.06 0.10 0.15 -0.04 1.64 1.92 2cpsA2 LEU 41 HD13 0.07 -0.01 0.02 -0.04 0.93 0.97 2cpsA2 LEU 41 HD23 0.05 -0.02 0.03 -0.04 0.89 0.91 2cpsA2 PHE 42 H 0.24 0.16 -0.87 -0.55 8.34 7.32 2cpsA2 PHE 42 HA 0.10 0.01 0.48 -0.75 4.62 4.46 2cpsA2 PHE 42 HB2 0.04 0.23 0.20 -0.04 3.15 3.57 2cpsA2 PHE 42 HB3 0.03 0.16 0.08 -0.04 3.06 3.29 2cpsA2 PHE 42 HD2 0.02 0.03 -0.02 -0.04 7.28 7.27 2cpsA2 PHE 42 HE2 0.00 -0.01 0.02 -0.04 7.38 7.34 2cpsA2 PHE 42 HZ -0.00 -0.01 0.02 -0.04 7.32 7.28 2cpsA2 LYS 43 H 0.18 0.45 -0.33 -0.55 8.42 8.17 2cpsA2 LYS 43 HA 0.15 0.07 0.61 -0.75 4.32 4.39 2cpsA2 LYS 43 HB2 0.08 0.13 0.19 -0.04 1.87 2.23 2cpsA2 LYS 43 HB3 0.07 -0.05 0.20 -0.04 1.79 1.96 2cpsA2 LYS 43 HG2 0.16 0.04 -0.04 -0.04 1.46 1.58 2cpsA2 LYS 43 HG3 0.07 -0.05 0.00 -0.04 1.46 1.45 2cpsA2 LYS 43 HD2 0.06 -0.03 0.00 -0.04 1.69 1.68 2cpsA2 LYS 43 HD3 0.08 -0.01 0.04 -0.04 1.68 1.75 2cpsA2 LYS 43 HE2 0.06 -0.03 -0.03 -0.04 2.99 2.96 2cpsA2 LYS 43 HE3 0.10 -0.01 -0.03 -0.04 2.99 3.02 2cpsA2 LYS 44 H 0.08 0.24 -0.67 -0.55 8.42 7.51 2cpsA2 LYS 44 HA -0.02 0.22 0.91 -0.75 4.32 4.68 2cpsA2 LYS 44 HB2 -0.02 0.05 -0.01 -0.04 1.87 1.85 2cpsA2 LYS 44 HB3 -0.06 0.12 0.17 -0.04 1.79 1.98 2cpsA2 LYS 44 HG2 -0.14 -0.03 -0.03 -0.04 1.46 1.22 2cpsA2 LYS 44 HG3 -0.10 -0.01 -0.01 -0.04 1.46 1.30 2cpsA2 LYS 44 HD2 -0.33 0.03 -0.01 -0.04 1.69 1.34 2cpsA2 LYS 44 HD3 -0.53 -0.02 -0.20 -0.04 1.68 0.89 2cpsA2 LYS 44 HE2 -0.25 -0.01 -0.02 -0.04 2.99 2.66 2cpsA2 LYS 44 HE3 -0.23 -0.01 -0.04 -0.04 2.99 2.67 2cpsA2 PHE 45 H 0.11 0.34 0.13 -0.55 8.34 8.37 2cpsA2 PHE 45 HA -0.06 0.07 0.42 -0.75 4.62 4.30 2cpsA2 PHE 45 HB2 -0.20 0.07 0.18 -0.04 3.15 3.16 2cpsA2 PHE 45 HB3 -0.14 0.01 0.02 -0.04 3.06 2.91 2cpsA2 PHE 45 HD2 -0.08 0.07 0.09 -0.04 7.28 7.32 2cpsA2 PHE 45 HE2 -0.04 -0.01 0.02 -0.04 7.38 7.32 2cpsA2 PHE 45 HZ -0.03 -0.01 0.01 -0.04 7.32 7.25 2cpsA2 THR 46 H 0.05 0.13 -0.46 -0.55 8.28 7.45 2cpsA2 THR 46 HA 0.03 0.12 0.67 -0.75 4.39 4.46 2cpsA2 THR 46 HB 0.05 -0.01 0.05 -0.04 4.32 4.38 2cpsA2 THR 46 HG23 -0.03 0.00 -0.01 -0.04 1.22 1.14 2cpsA2 SER 47 H 0.02 0.08 -0.52 -0.55 8.46 7.49 2cpsA2 SER 47 HA 0.02 0.07 0.39 -0.75 4.49 4.21 2cpsA2 SER 47 HB2 0.00 -0.05 0.10 -0.04 3.95 3.96 2cpsA2 SER 47 HB3 0.01 0.30 0.19 -0.04 3.93 4.39 2cpsA2 LYS 48 H -0.01 0.18 -0.50 -0.55 8.42 7.54 2cpsA2 LYS 48 HA -0.02 0.01 0.27 -0.75 4.32 3.82 2cpsA2 LYS 48 HB2 0.01 0.04 0.00 -0.04 1.87 1.87 2cpsA2 LYS 48 HB3 -0.01 -0.07 -0.02 -0.04 1.79 1.65 2cpsA2 LYS 48 HG2 -0.07 0.04 0.03 -0.04 1.46 1.42 2cpsA2 LYS 48 HG3 -0.04 0.12 0.08 -0.04 1.46 1.58 2cpsA2 LYS 48 HD2 -0.06 -0.02 -0.00 -0.04 1.69 1.57 2cpsA2 LYS 48 HD3 -0.15 -0.04 -0.01 -0.04 1.68 1.44 2cpsA2 LYS 48 HE2 0.01 0.02 0.04 -0.04 2.99 3.02 2cpsA2 LYS 48 HE3 -0.00 -0.01 -0.00 -0.04 2.99 2.94 2cpsA2 ALA 49 H 0.01 0.16 -0.40 -0.55 8.40 7.63 2cpsA2 ALA 49 HA 0.01 -0.11 0.31 -0.75 4.34 3.79 2cpsA2 ALA 49 HB3 0.01 0.01 0.08 -0.04 1.41 1.47 2cpsA2 SER 50 H 0.00 0.04 0.14 -0.55 8.46 8.09 2cpsA2 SER 50 HA 0.00 0.17 0.28 -0.75 4.49 4.19 2cpsA2 SER 50 HB2 0.00 -0.00 0.10 -0.04 3.95 4.01 2cpsA2 SER 50 HB3 0.00 0.01 0.14 -0.04 3.93 4.04