============================================================================= 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 20.845 15.699 -7.593 -99.200 -91.000 TYR 21 0.840 29.121 11.861 -2.245 -99.200 -91.000 TYR 24 0.840 30.437 5.009 -5.493 -99.200 -91.000 TRP 26 1.040 33.997 -0.375 3.048 -99.200 -91.000 TRP6 26 1.020 35.666 -1.784 3.969 -99.200 -91.000 PHE 42 1.000 61.431 3.453 -4.251 -99.200 -91.000 PHE 45 1.000 62.272 -6.504 -3.351 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2cpsA13 ALA 1 HA 0.00 -0.11 0.19 -0.75 4.34 3.67 2cpsA13 ALA 1 HB3 -0.00 -0.00 -0.01 -0.04 1.41 1.36 2cpsA13 GLU 2 H 0.00 0.06 0.06 -0.55 8.60 8.17 2cpsA13 GLU 2 HA 0.00 -0.01 0.38 -0.75 4.29 3.91 2cpsA13 GLU 2 HB2 0.00 0.00 0.10 -0.04 2.09 2.16 2cpsA13 GLU 2 HB3 0.00 -0.05 -0.14 -0.04 1.99 1.77 2cpsA13 GLU 2 HG2 0.00 0.03 0.06 -0.04 2.34 2.38 2cpsA13 GLU 2 HG3 0.01 0.02 0.05 -0.04 2.34 2.38 2cpsA13 GLY 3 H 0.00 0.08 0.22 -0.55 8.43 8.18 2cpsA13 GLY 3 HA2 -0.00 0.22 0.76 -0.51 4.01 4.48 2cpsA13 GLY 3 HA3 -0.00 0.05 0.35 -0.51 4.01 3.89 2cpsA13 ASP 4 H 0.00 0.02 -0.06 -0.55 8.40 7.82 2cpsA13 ASP 4 HA 0.00 0.23 0.87 -0.75 4.63 4.98 2cpsA13 ASP 4 HB2 0.00 -0.00 0.02 -0.04 2.71 2.68 2cpsA13 ASP 4 HB3 0.00 -0.01 0.23 -0.04 2.70 2.89 2cpsA13 ASP 5 H 0.00 0.32 -0.23 -0.55 8.40 7.94 2cpsA13 ASP 5 HA 0.01 0.23 0.89 -0.75 4.63 5.01 2cpsA13 ASP 5 HB2 0.00 0.09 -0.09 -0.04 2.71 2.68 2cpsA13 ASP 5 HB3 -0.00 -0.00 0.15 -0.04 2.70 2.80 2cpsA13 PRO 6 HA 0.02 0.16 0.51 -0.51 4.44 4.61 2cpsA13 PRO 6 HB2 0.02 -0.02 0.13 -0.04 2.28 2.37 2cpsA13 PRO 6 HB3 0.01 0.08 0.07 -0.04 2.02 2.14 2cpsA13 PRO 6 HG2 0.02 0.02 0.00 -0.04 2.03 2.03 2cpsA13 PRO 6 HG3 0.01 0.10 0.03 -0.04 2.03 2.13 2cpsA13 PRO 6 HD2 0.02 0.07 0.20 -0.04 3.68 3.92 2cpsA13 PRO 6 HD3 0.01 0.49 0.10 -0.04 3.65 4.21 2cpsA13 ALA 7 H 0.03 0.15 -0.58 -0.55 8.40 7.45 2cpsA13 ALA 7 HA 0.07 0.05 0.34 -0.75 4.34 4.05 2cpsA13 ALA 7 HB3 0.09 0.04 0.01 -0.04 1.41 1.52 2cpsA13 LYS 8 H 0.03 0.18 -0.58 -0.55 8.42 7.49 2cpsA13 LYS 8 HA 0.04 0.06 0.30 -0.75 4.32 3.97 2cpsA13 LYS 8 HB2 0.01 0.04 0.01 -0.04 1.87 1.88 2cpsA13 LYS 8 HB3 -0.01 0.06 0.07 -0.04 1.79 1.86 2cpsA13 LYS 8 HG2 0.02 -0.12 -0.02 -0.04 1.46 1.30 2cpsA13 LYS 8 HG3 0.02 0.04 -0.14 -0.04 1.46 1.34 2cpsA13 LYS 8 HD2 0.01 -0.00 0.01 -0.04 1.69 1.66 2cpsA13 LYS 8 HD3 0.01 0.01 -0.02 -0.04 1.68 1.63 2cpsA13 LYS 8 HE2 -0.01 0.02 0.01 -0.04 2.99 2.97 2cpsA13 LYS 8 HE3 -0.01 -0.01 0.02 -0.04 2.99 2.94 2cpsA13 ALA 9 H 0.05 0.50 -0.29 -0.55 8.40 8.11 2cpsA13 ALA 9 HA 0.05 0.08 0.42 -0.75 4.34 4.13 2cpsA13 ALA 9 HB3 0.03 0.00 0.13 -0.04 1.41 1.54 2cpsA13 ALA 10 H 0.06 0.19 0.02 -0.55 8.40 8.12 2cpsA13 ALA 10 HA 0.03 0.05 0.38 -0.75 4.34 4.04 2cpsA13 ALA 10 HB3 0.03 0.02 0.07 -0.04 1.41 1.48 2cpsA13 PHE 11 H 0.20 0.62 -0.30 -0.55 8.34 8.31 2cpsA13 PHE 11 HA 0.02 0.01 0.38 -0.75 4.62 4.27 2cpsA13 PHE 11 HB2 0.01 0.18 0.01 -0.04 3.15 3.32 2cpsA13 PHE 11 HB3 0.01 0.07 -0.02 -0.04 3.06 3.08 2cpsA13 PHE 11 HD2 0.02 -0.00 -0.08 -0.04 7.28 7.18 2cpsA13 PHE 11 HE2 0.03 -0.00 -0.03 -0.04 7.38 7.34 2cpsA13 PHE 11 HZ 0.04 0.00 -0.02 -0.04 7.32 7.30 2cpsA13 ASN 12 H 0.16 0.51 -0.25 -0.55 8.53 8.40 2cpsA13 ASN 12 HA 0.13 0.00 0.49 -0.75 4.76 4.63 2cpsA13 ASN 12 HB2 0.08 0.14 0.21 -0.04 2.88 3.27 2cpsA13 ASN 12 HB3 0.06 0.07 0.17 -0.04 2.79 3.05 2cpsA13 ASN 12 HD21 0.03 0.02 -0.08 -0.04 7.03 6.96 2cpsA13 ASN 12 HD22 0.03 -0.03 -0.03 -0.04 7.74 7.68 2cpsA13 SER 13 H 0.05 0.47 -0.15 -0.55 8.46 8.29 2cpsA13 SER 13 HA 0.02 0.02 0.38 -0.75 4.49 4.16 2cpsA13 SER 13 HB2 0.02 0.00 0.12 -0.04 3.95 4.05 2cpsA13 SER 13 HB3 0.00 0.09 0.02 -0.04 3.93 3.99 2cpsA13 LEU 14 H -0.00 0.34 -0.57 -0.55 8.37 7.59 2cpsA13 LEU 14 HA -0.03 0.03 0.36 -0.75 4.35 3.95 2cpsA13 LEU 14 HB2 -0.18 -0.01 0.10 -0.04 1.64 1.51 2cpsA13 LEU 14 HB3 -0.11 0.30 0.10 -0.04 1.64 1.89 2cpsA13 LEU 14 HG -0.03 -0.03 -0.05 -0.04 1.64 1.49 2cpsA13 LEU 14 HD13 -0.11 -0.02 0.04 -0.04 0.93 0.80 2cpsA13 LEU 14 HD23 -0.14 -0.03 -0.06 -0.04 0.89 0.63 2cpsA13 GLN 15 H 0.04 0.44 -0.41 -0.55 8.47 8.00 2cpsA13 GLN 15 HA 0.05 -0.03 0.32 -0.75 4.36 3.94 2cpsA13 GLN 15 HB2 0.06 0.04 0.20 -0.04 2.15 2.41 2cpsA13 GLN 15 HB3 0.04 0.07 0.04 -0.04 2.02 2.13 2cpsA13 GLN 15 HG2 0.03 -0.01 0.02 -0.04 2.40 2.41 2cpsA13 GLN 15 HG3 0.03 -0.04 0.07 -0.04 2.39 2.41 2cpsA13 GLN 15 HE21 0.03 -0.01 0.05 -0.04 6.97 7.00 2cpsA13 GLN 15 HE22 0.04 -0.02 0.03 -0.04 7.69 7.70 2cpsA13 ALA 16 H 0.02 0.40 -0.76 -0.55 8.40 7.51 2cpsA13 ALA 16 HA 0.02 0.07 0.60 -0.75 4.34 4.28 2cpsA13 ALA 16 HB3 0.01 0.01 0.11 -0.04 1.41 1.51 2cpsA13 SER 17 H 0.02 0.59 -0.56 -0.55 8.46 7.96 2cpsA13 SER 17 HA 0.02 0.02 0.49 -0.75 4.49 4.27 2cpsA13 SER 17 HB2 -0.00 0.00 0.18 -0.04 3.95 4.09 2cpsA13 SER 17 HB3 0.00 -0.10 0.17 -0.04 3.93 3.96 2cpsA13 ALA 18 H 0.04 0.25 0.00 -0.55 8.40 8.14 2cpsA13 ALA 18 HA 0.08 0.17 0.66 -0.75 4.34 4.50 2cpsA13 ALA 18 HB3 0.06 0.03 0.18 -0.04 1.41 1.64 2cpsA13 THR 19 H 0.05 0.41 -0.71 -0.55 8.28 7.48 2cpsA13 THR 19 HA 0.08 0.12 0.76 -0.75 4.39 4.59 2cpsA13 THR 19 HB 0.02 0.05 0.01 -0.04 4.32 4.37 2cpsA13 THR 19 HG23 -0.00 0.04 -0.06 -0.04 1.22 1.16 2cpsA13 GLU 20 H 0.15 0.21 -0.52 -0.55 8.60 7.89 2cpsA13 GLU 20 HA 0.23 0.15 0.65 -0.75 4.29 4.56 2cpsA13 GLU 20 HB2 0.09 0.05 0.08 -0.04 2.09 2.26 2cpsA13 GLU 20 HB3 -0.06 0.04 0.02 -0.04 1.99 1.95 2cpsA13 GLU 20 HG2 0.00 0.05 0.04 -0.04 2.34 2.39 2cpsA13 GLU 20 HG3 0.13 -0.01 0.10 -0.04 2.34 2.52 2cpsA13 TYR 21 H 0.25 0.04 -0.31 -0.55 8.29 7.72 2cpsA13 TYR 21 HA 0.21 0.24 0.86 -0.75 4.56 5.12 2cpsA13 TYR 21 HB2 0.07 0.05 0.02 -0.04 3.06 3.15 2cpsA13 TYR 21 HB3 0.07 0.04 0.01 -0.04 2.98 3.06 2cpsA13 TYR 21 HD2 0.05 -0.05 -0.07 -0.04 7.15 7.04 2cpsA13 TYR 21 HE2 0.03 0.01 -0.03 -0.04 6.85 6.81 2cpsA13 ILE 22 H 0.16 -0.02 -0.05 -0.55 8.25 7.79 2cpsA13 ILE 22 HA 0.12 0.24 0.75 -0.75 4.18 4.53 2cpsA13 ILE 22 HB 0.08 -0.02 0.13 -0.04 1.89 2.04 2cpsA13 ILE 22 HG12 0.09 0.06 -0.05 -0.04 1.49 1.55 2cpsA13 ILE 22 HG13 0.11 -0.02 0.06 -0.04 1.21 1.33 2cpsA13 ILE 22 HG23 0.12 0.02 -0.06 -0.04 0.93 0.97 2cpsA13 ILE 22 HD13 0.06 0.02 0.01 -0.04 0.88 0.93 2cpsA13 GLY 23 H -0.02 0.20 0.02 -0.55 8.43 8.09 2cpsA13 GLY 23 HA2 0.07 0.12 0.43 -0.51 4.01 4.11 2cpsA13 GLY 23 HA3 -0.22 0.13 0.34 -0.51 4.01 3.74 2cpsA13 TYR 24 H -0.45 0.18 -0.18 -0.55 8.29 7.28 2cpsA13 TYR 24 HA 0.06 0.03 0.33 -0.75 4.56 4.23 2cpsA13 TYR 24 HB2 -0.01 0.09 -0.11 -0.04 3.06 2.99 2cpsA13 TYR 24 HB3 -0.00 0.03 0.02 -0.04 2.98 2.98 2cpsA13 TYR 24 HD2 -0.05 0.00 -0.14 -0.04 7.15 6.92 2cpsA13 TYR 24 HE2 -0.07 -0.03 0.09 -0.04 6.85 6.80 2cpsA13 ALA 25 H 0.16 0.10 -0.97 -0.55 8.40 7.14 2cpsA13 ALA 25 HA 0.07 0.03 0.33 -0.75 4.34 4.01 2cpsA13 ALA 25 HB3 0.02 0.05 0.09 -0.04 1.41 1.53 2cpsA13 TRP 26 H 0.25 0.70 -0.38 -0.55 7.97 7.99 2cpsA13 TRP 26 HA 0.01 0.09 0.64 -0.75 4.62 4.61 2cpsA13 TRP 26 HB2 -0.02 0.31 0.27 -0.04 3.23 3.75 2cpsA13 TRP 26 HB3 -0.01 -0.04 0.00 -0.04 3.23 3.14 2cpsA13 TRP 26 HD1 -0.01 0.06 0.03 -0.04 7.22 7.26 2cpsA13 TRP 26 HE1 -0.00 -0.00 -0.01 -0.04 10.20 10.14 2cpsA13 TRP 26 HE3 0.00 -0.06 -0.02 -0.04 7.59 7.47 2cpsA13 TRP 26 HZ2 -0.00 0.01 -0.00 -0.04 7.44 7.40 2cpsA13 TRP 26 HZ3 0.00 -0.00 -0.02 -0.04 7.13 7.07 2cpsA13 TRP 26 HH2 0.00 0.01 -0.01 -0.04 7.19 7.16 2cpsA13 ALA 27 H 0.23 0.29 0.05 -0.55 8.40 8.42 2cpsA13 ALA 27 HA 0.15 0.03 0.36 -0.75 4.34 4.13 2cpsA13 ALA 27 HB3 0.12 0.02 0.10 -0.04 1.41 1.61 2cpsA13 MET 28 H 0.11 0.31 -0.75 -0.55 8.47 7.58 2cpsA13 MET 28 HA 0.05 0.07 0.58 -0.75 4.52 4.47 2cpsA13 MET 28 HB2 0.05 0.13 0.06 -0.04 2.15 2.35 2cpsA13 MET 28 HB3 0.01 0.00 -0.06 -0.04 2.03 1.95 2cpsA13 MET 28 HG2 0.06 0.01 -0.05 -0.04 2.63 2.61 2cpsA13 MET 28 HG3 0.04 0.01 -0.03 -0.04 2.56 2.53 2cpsA13 MET 28 HE3 0.02 0.01 -0.02 -0.04 2.10 2.06 2cpsA13 VAL 29 H 0.01 0.35 -0.09 -0.55 8.24 7.96 2cpsA13 VAL 29 HA -0.06 0.02 0.45 -0.75 4.13 3.79 2cpsA13 VAL 29 HB -0.16 0.15 0.28 -0.04 2.12 2.36 2cpsA13 VAL 29 HG13 -0.22 -0.02 0.01 -0.04 0.97 0.69 2cpsA13 VAL 29 HG23 -0.34 0.01 0.16 -0.04 0.95 0.74 2cpsA13 VAL 30 H 0.11 0.43 -0.39 -0.55 8.24 7.84 2cpsA13 VAL 30 HA 0.09 0.08 0.53 -0.75 4.13 4.07 2cpsA13 VAL 30 HB 0.17 0.07 0.06 -0.04 2.12 2.37 2cpsA13 VAL 30 HG13 0.07 0.06 -0.08 -0.04 0.97 0.99 2cpsA13 VAL 30 HG23 0.10 -0.01 0.03 -0.04 0.95 1.04 2cpsA13 VAL 31 H 0.05 0.32 -0.30 -0.55 8.24 7.76 2cpsA13 VAL 31 HA 0.03 0.07 0.63 -0.75 4.13 4.11 2cpsA13 VAL 31 HB 0.03 0.14 0.20 -0.04 2.12 2.45 2cpsA13 VAL 31 HG13 0.02 -0.02 0.03 -0.04 0.97 0.97 2cpsA13 VAL 31 HG23 0.04 0.04 0.09 -0.04 0.95 1.08 2cpsA13 ILE 32 H 0.02 0.38 -0.20 -0.55 8.25 7.90 2cpsA13 ILE 32 HA 0.01 0.10 0.67 -0.75 4.18 4.20 2cpsA13 ILE 32 HB -0.01 0.08 0.12 -0.04 1.89 2.03 2cpsA13 ILE 32 HG12 0.01 -0.03 -0.03 -0.04 1.49 1.40 2cpsA13 ILE 32 HG13 0.01 0.26 0.03 -0.04 1.21 1.46 2cpsA13 ILE 32 HG23 -0.01 -0.01 -0.03 -0.04 0.93 0.85 2cpsA13 ILE 32 HD13 -0.01 -0.01 -0.05 -0.04 0.88 0.77 2cpsA13 VAL 33 H 0.02 0.29 -0.21 -0.55 8.24 7.80 2cpsA13 VAL 33 HA 0.01 0.10 0.54 -0.75 4.13 4.04 2cpsA13 VAL 33 HB 0.04 0.05 0.21 -0.04 2.12 2.38 2cpsA13 VAL 33 HG13 0.04 -0.01 -0.06 -0.04 0.97 0.89 2cpsA13 VAL 33 HG23 0.00 -0.02 0.07 -0.04 0.95 0.96 2cpsA13 GLY 34 H 0.03 0.22 -0.32 -0.55 8.43 7.82 2cpsA13 GLY 34 HA2 0.03 0.14 0.63 -0.51 4.01 4.29 2cpsA13 GLY 34 HA3 0.03 0.14 0.31 -0.51 4.01 3.98 2cpsA13 ALA 35 H 0.03 0.43 -0.06 -0.55 8.40 8.25 2cpsA13 ALA 35 HA 0.03 0.01 0.39 -0.75 4.34 4.01 2cpsA13 ALA 35 HB3 0.02 0.04 0.17 -0.04 1.41 1.60 2cpsA13 THR 36 H 0.02 0.20 -0.84 -0.55 8.28 7.11 2cpsA13 THR 36 HA 0.02 0.03 0.41 -0.75 4.39 4.10 2cpsA13 THR 36 HB 0.02 0.14 0.02 -0.04 4.32 4.46 2cpsA13 THR 36 HG23 0.01 -0.02 -0.08 -0.04 1.22 1.09 2cpsA13 ILE 37 H 0.03 0.34 -0.25 -0.55 8.25 7.82 2cpsA13 ILE 37 HA 0.04 0.04 0.51 -0.75 4.18 4.01 2cpsA13 ILE 37 HB 0.03 0.11 0.18 -0.04 1.89 2.18 2cpsA13 ILE 37 HG12 0.03 -0.05 0.05 -0.04 1.49 1.47 2cpsA13 ILE 37 HG13 0.03 0.28 0.20 -0.04 1.21 1.68 2cpsA13 ILE 37 HG23 0.04 -0.02 0.01 -0.04 0.93 0.92 2cpsA13 ILE 37 HD13 0.03 -0.03 0.04 -0.04 0.88 0.88 2cpsA13 GLY 38 H 0.04 0.44 -0.27 -0.55 8.43 8.09 2cpsA13 GLY 38 HA2 0.05 0.04 0.44 -0.51 4.01 4.03 2cpsA13 GLY 38 HA3 0.04 0.04 0.29 -0.51 4.01 3.87 2cpsA13 ILE 39 H 0.06 0.65 -0.01 -0.55 8.25 8.40 2cpsA13 ILE 39 HA 0.17 0.04 0.49 -0.75 4.18 4.13 2cpsA13 ILE 39 HB 0.06 0.10 0.15 -0.04 1.89 2.15 2cpsA13 ILE 39 HG12 0.08 -0.03 0.04 -0.04 1.49 1.54 2cpsA13 ILE 39 HG13 0.07 -0.07 0.07 -0.04 1.21 1.25 2cpsA13 ILE 39 HG23 0.09 -0.01 -0.03 -0.04 0.93 0.94 2cpsA13 ILE 39 HD13 0.04 -0.02 -0.02 -0.04 0.88 0.84 2cpsA13 LYS 40 H 0.06 0.44 -0.21 -0.55 8.42 8.15 2cpsA13 LYS 40 HA 0.01 0.02 0.41 -0.75 4.32 4.01 2cpsA13 LYS 40 HB2 0.03 0.29 0.24 -0.04 1.87 2.40 2cpsA13 LYS 40 HB3 0.04 0.01 -0.03 -0.04 1.79 1.77 2cpsA13 LYS 40 HG2 0.01 -0.02 0.01 -0.04 1.46 1.42 2cpsA13 LYS 40 HG3 -0.00 -0.04 0.07 -0.04 1.46 1.45 2cpsA13 LYS 40 HD2 0.01 0.04 0.02 -0.04 1.69 1.72 2cpsA13 LYS 40 HD3 0.00 -0.03 0.01 -0.04 1.68 1.62 2cpsA13 LYS 40 HE2 -0.00 -0.03 -0.02 -0.04 2.99 2.89 2cpsA13 LYS 40 HE3 0.02 -0.09 -0.00 -0.04 2.99 2.88 2cpsA13 LEU 41 H 0.10 0.40 -0.44 -0.55 8.37 7.89 2cpsA13 LEU 41 HA 0.17 0.01 0.39 -0.75 4.35 4.17 2cpsA13 LEU 41 HB2 0.12 0.24 0.21 -0.04 1.64 2.17 2cpsA13 LEU 41 HB3 0.18 -0.09 0.03 -0.04 1.64 1.72 2cpsA13 LEU 41 HG 0.10 0.19 0.13 -0.04 1.64 2.01 2cpsA13 LEU 41 HD13 0.06 -0.03 0.00 -0.04 0.93 0.93 2cpsA13 LEU 41 HD23 0.21 -0.03 0.05 -0.04 0.89 1.09 2cpsA13 PHE 42 H 0.24 0.34 -0.45 -0.55 8.34 7.92 2cpsA13 PHE 42 HA 0.11 -0.07 0.53 -0.75 4.62 4.44 2cpsA13 PHE 42 HB2 0.04 -0.01 0.13 -0.04 3.15 3.27 2cpsA13 PHE 42 HB3 0.04 0.29 0.28 -0.04 3.06 3.62 2cpsA13 PHE 42 HD2 0.04 -0.13 0.04 -0.04 7.28 7.20 2cpsA13 PHE 42 HE2 0.02 0.01 -0.04 -0.04 7.38 7.34 2cpsA13 PHE 42 HZ 0.02 0.02 -0.04 -0.04 7.32 7.27 2cpsA13 LYS 43 H -0.08 0.48 0.04 -0.55 8.42 8.31 2cpsA13 LYS 43 HA -0.50 -0.00 0.31 -0.75 4.32 3.38 2cpsA13 LYS 43 HB2 -0.08 0.16 0.14 -0.04 1.87 2.05 2cpsA13 LYS 43 HB3 -0.13 -0.02 0.04 -0.04 1.79 1.64 2cpsA13 LYS 43 HG2 -0.40 -0.04 0.09 -0.04 1.46 1.07 2cpsA13 LYS 43 HG3 -0.11 -0.01 0.02 -0.04 1.46 1.32 2cpsA13 LYS 43 HD2 -0.10 -0.01 0.02 -0.04 1.69 1.55 2cpsA13 LYS 43 HD3 -0.20 0.01 0.05 -0.04 1.68 1.50 2cpsA13 LYS 43 HE2 -0.07 -0.02 -0.00 -0.04 2.99 2.85 2cpsA13 LYS 43 HE3 -0.12 -0.01 0.01 -0.04 2.99 2.83 2cpsA13 LYS 44 H 0.04 0.12 -0.94 -0.55 8.42 7.08 2cpsA13 LYS 44 HA -0.06 0.13 0.77 -0.75 4.32 4.40 2cpsA13 LYS 44 HB2 -0.04 0.00 0.01 -0.04 1.87 1.80 2cpsA13 LYS 44 HB3 -0.05 0.03 0.11 -0.04 1.79 1.84 2cpsA13 LYS 44 HG2 -0.12 0.01 0.04 -0.04 1.46 1.35 2cpsA13 LYS 44 HG3 -0.11 -0.05 -0.01 -0.04 1.46 1.25 2cpsA13 LYS 44 HD2 -0.47 -0.01 -0.07 -0.04 1.69 1.10 2cpsA13 LYS 44 HD3 -0.44 0.03 -0.35 -0.04 1.68 0.88 2cpsA13 LYS 44 HE2 -0.25 -0.03 -0.02 -0.04 2.99 2.65 2cpsA13 LYS 44 HE3 -0.32 -0.02 -0.04 -0.04 2.99 2.57 2cpsA13 PHE 45 H 0.23 0.52 0.22 -0.55 8.34 8.76 2cpsA13 PHE 45 HA 0.05 0.04 0.57 -0.75 4.62 4.52 2cpsA13 PHE 45 HB2 0.10 0.24 0.29 -0.04 3.15 3.74 2cpsA13 PHE 45 HB3 0.07 -0.22 0.07 -0.04 3.06 2.95 2cpsA13 PHE 45 HD2 0.04 0.03 0.12 -0.04 7.28 7.43 2cpsA13 PHE 45 HE2 0.02 -0.02 0.03 -0.04 7.38 7.37 2cpsA13 PHE 45 HZ 0.02 -0.01 0.02 -0.04 7.32 7.30 2cpsA13 THR 46 H 0.43 0.64 0.19 -0.55 8.28 8.99 2cpsA13 THR 46 HA 0.69 -0.06 0.24 -0.75 4.39 4.51 2cpsA13 THR 46 HB 0.12 0.03 -0.10 -0.04 4.32 4.33 2cpsA13 THR 46 HG23 0.08 0.05 -0.56 -0.04 1.22 0.76 2cpsA13 SER 47 H 0.23 -0.07 -0.58 -0.55 8.46 7.49 2cpsA13 SER 47 HA 0.09 -0.11 0.25 -0.75 4.49 3.95 2cpsA13 SER 47 HB2 0.03 0.09 0.19 -0.04 3.95 4.22 2cpsA13 SER 47 HB3 -0.01 -0.09 0.01 -0.04 3.93 3.81 2cpsA13 LYS 48 H 0.19 0.26 -0.03 -0.55 8.42 8.29 2cpsA13 LYS 48 HA 0.07 0.09 0.36 -0.75 4.32 4.09 2cpsA13 LYS 48 HB2 0.12 -0.18 0.13 -0.04 1.87 1.90 2cpsA13 LYS 48 HB3 0.06 -0.06 0.04 -0.04 1.79 1.78 2cpsA13 LYS 48 HG2 0.08 0.18 0.08 -0.04 1.46 1.77 2cpsA13 LYS 48 HG3 0.11 -0.09 0.22 -0.04 1.46 1.66 2cpsA13 LYS 48 HD2 -0.04 0.06 0.07 -0.04 1.69 1.73 2cpsA13 LYS 48 HD3 0.00 -0.12 0.04 -0.04 1.68 1.56 2cpsA13 LYS 48 HE2 0.01 0.09 0.00 -0.04 2.99 3.05 2cpsA13 LYS 48 HE3 -0.01 -0.08 0.02 -0.04 2.99 2.88 2cpsA13 ALA 49 H 0.10 -0.06 -0.19 -0.55 8.40 7.71 2cpsA13 ALA 49 HA 0.04 -0.03 0.29 -0.75 4.34 3.89 2cpsA13 ALA 49 HB3 0.04 -0.01 0.01 -0.04 1.41 1.40 2cpsA13 SER 50 H 0.02 0.04 0.07 -0.55 8.46 8.05 2cpsA13 SER 50 HA 0.01 -0.02 0.22 -0.75 4.49 3.95 2cpsA13 SER 50 HB2 0.01 -0.08 -0.37 -0.04 3.95 3.47 2cpsA13 SER 50 HB3 0.01 0.13 0.09 -0.04 3.93 4.12