============================================================================= 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 30.424 -1.555 17.111 -99.200 -91.000 TYR 21 0.840 26.639 5.667 4.055 -99.200 -91.000 TYR 24 0.840 28.429 0.315 -1.878 -99.200 -91.000 TRP 26 1.040 36.890 -2.867 3.854 -99.200 -91.000 TRP6 26 1.020 39.051 -3.844 3.786 -99.200 -91.000 PHE 42 1.000 62.413 2.813 -3.439 -99.200 -91.000 PHE 45 1.000 61.649 -6.246 -4.801 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2cpsA20 ALA 1 HA 0.00 -0.14 0.20 -0.75 4.34 3.64 2cpsA20 ALA 1 HB3 0.00 -0.01 0.03 -0.04 1.41 1.39 2cpsA20 GLU 2 H 0.00 0.04 0.03 -0.55 8.60 8.13 2cpsA20 GLU 2 HA 0.00 -0.10 0.37 -0.75 4.29 3.81 2cpsA20 GLU 2 HB2 -0.00 -0.04 -0.30 -0.04 2.09 1.72 2cpsA20 GLU 2 HB3 -0.00 0.08 0.21 -0.04 1.99 2.24 2cpsA20 GLU 2 HG2 -0.00 0.00 -0.00 -0.04 2.34 2.30 2cpsA20 GLU 2 HG3 -0.00 -0.05 0.00 -0.04 2.34 2.26 2cpsA20 GLY 3 H 0.00 0.04 -0.06 -0.55 8.43 7.86 2cpsA20 GLY 3 HA2 0.00 -0.11 0.33 -0.51 4.01 3.73 2cpsA20 GLY 3 HA3 0.00 0.24 0.45 -0.51 4.01 4.18 2cpsA20 ASP 4 H 0.00 0.05 0.08 -0.55 8.40 7.98 2cpsA20 ASP 4 HA 0.00 0.24 0.82 -0.75 4.63 4.94 2cpsA20 ASP 4 HB2 0.01 0.05 0.04 -0.04 2.71 2.76 2cpsA20 ASP 4 HB3 0.00 0.05 0.06 -0.04 2.70 2.78 2cpsA20 ASP 5 H 0.00 0.05 0.01 -0.55 8.40 7.92 2cpsA20 ASP 5 HA 0.01 0.15 0.38 -0.75 4.63 4.42 2cpsA20 ASP 5 HB2 0.01 0.27 -0.27 -0.04 2.71 2.68 2cpsA20 ASP 5 HB3 0.01 -0.10 0.13 -0.04 2.70 2.70 2cpsA20 PRO 6 HA -0.01 0.12 0.62 -0.51 4.44 4.66 2cpsA20 PRO 6 HB2 -0.01 0.08 0.16 -0.04 2.28 2.47 2cpsA20 PRO 6 HB3 -0.01 0.03 0.12 -0.04 2.02 2.12 2cpsA20 PRO 6 HG2 -0.00 0.13 -0.01 -0.04 2.03 2.10 2cpsA20 PRO 6 HG3 -0.00 0.03 0.05 -0.04 2.03 2.07 2cpsA20 PRO 6 HD2 0.00 0.20 0.05 -0.04 3.68 3.90 2cpsA20 PRO 6 HD3 0.00 0.03 0.06 -0.04 3.65 3.70 2cpsA20 ALA 7 H 0.01 0.08 -0.55 -0.55 8.40 7.39 2cpsA20 ALA 7 HA 0.00 0.22 0.67 -0.75 4.34 4.48 2cpsA20 ALA 7 HB3 0.01 0.03 0.05 -0.04 1.41 1.46 2cpsA20 LYS 8 H -0.00 0.27 -0.58 -0.55 8.42 7.55 2cpsA20 LYS 8 HA 0.05 -0.08 0.29 -0.75 4.32 3.83 2cpsA20 LYS 8 HB2 0.06 0.14 0.12 -0.04 1.87 2.14 2cpsA20 LYS 8 HB3 0.10 -0.08 0.04 -0.04 1.79 1.81 2cpsA20 LYS 8 HG2 -0.04 0.02 0.01 -0.04 1.46 1.41 2cpsA20 LYS 8 HG3 -0.00 -0.04 -0.21 -0.04 1.46 1.17 2cpsA20 LYS 8 HD2 0.01 -0.01 -0.03 -0.04 1.69 1.62 2cpsA20 LYS 8 HD3 -0.00 0.04 -0.04 -0.04 1.68 1.64 2cpsA20 LYS 8 HE2 0.06 -0.04 -0.03 -0.04 2.99 2.94 2cpsA20 LYS 8 HE3 0.03 0.02 -0.04 -0.04 2.99 2.97 2cpsA20 ALA 9 H 0.05 0.10 -0.06 -0.55 8.40 7.94 2cpsA20 ALA 9 HA 0.04 0.30 0.65 -0.75 4.34 4.58 2cpsA20 ALA 9 HB3 0.03 0.03 0.04 -0.04 1.41 1.47 2cpsA20 ALA 10 H 0.07 0.14 0.13 -0.55 8.40 8.19 2cpsA20 ALA 10 HA 0.04 0.17 0.49 -0.75 4.34 4.29 2cpsA20 ALA 10 HB3 0.06 0.04 0.08 -0.04 1.41 1.56 2cpsA20 PHE 11 H 0.22 0.05 -0.12 -0.55 8.34 7.94 2cpsA20 PHE 11 HA 0.01 0.11 0.37 -0.75 4.62 4.36 2cpsA20 PHE 11 HB2 0.01 -0.07 0.08 -0.04 3.15 3.13 2cpsA20 PHE 11 HB3 0.01 0.11 -0.10 -0.04 3.06 3.03 2cpsA20 PHE 11 HD2 0.01 -0.01 -0.03 -0.04 7.28 7.22 2cpsA20 PHE 11 HE2 0.02 0.02 -0.00 -0.04 7.38 7.38 2cpsA20 PHE 11 HZ 0.01 0.03 0.00 -0.04 7.32 7.32 2cpsA20 ASN 12 H 0.13 0.08 -0.76 -0.55 8.53 7.43 2cpsA20 ASN 12 HA 0.06 0.10 0.57 -0.75 4.76 4.74 2cpsA20 ASN 12 HB2 0.08 0.15 0.11 -0.04 2.88 3.18 2cpsA20 ASN 12 HB3 0.05 0.11 0.07 -0.04 2.79 2.98 2cpsA20 ASN 12 HD21 0.03 0.05 0.02 -0.04 7.03 7.08 2cpsA20 ASN 12 HD22 0.02 -0.03 0.03 -0.04 7.74 7.71 2cpsA20 SER 13 H 0.04 0.17 -0.29 -0.55 8.46 7.83 2cpsA20 SER 13 HA 0.01 0.12 0.64 -0.75 4.49 4.50 2cpsA20 SER 13 HB2 0.02 0.27 0.20 -0.04 3.95 4.39 2cpsA20 SER 13 HB3 0.01 -0.02 0.01 -0.04 3.93 3.88 2cpsA20 LEU 14 H -0.02 0.66 -0.04 -0.55 8.37 8.42 2cpsA20 LEU 14 HA -0.03 0.05 0.42 -0.75 4.35 4.03 2cpsA20 LEU 14 HB2 -0.08 0.02 0.08 -0.04 1.64 1.62 2cpsA20 LEU 14 HB3 -0.19 0.06 0.10 -0.04 1.64 1.56 2cpsA20 LEU 14 HG -0.08 -0.03 -0.14 -0.04 1.64 1.35 2cpsA20 LEU 14 HD13 -0.04 -0.00 0.02 -0.04 0.93 0.87 2cpsA20 LEU 14 HD23 -0.21 -0.00 -0.04 -0.04 0.89 0.59 2cpsA20 GLN 15 H -0.07 0.26 -0.36 -0.55 8.47 7.76 2cpsA20 GLN 15 HA -0.03 0.09 0.35 -0.75 4.36 4.01 2cpsA20 GLN 15 HB2 -0.06 0.01 0.07 -0.04 2.15 2.13 2cpsA20 GLN 15 HB3 -0.02 0.09 0.07 -0.04 2.02 2.12 2cpsA20 GLN 15 HG2 -0.01 0.04 -0.37 -0.04 2.40 2.02 2cpsA20 GLN 15 HG3 -0.00 -0.04 -0.03 -0.04 2.39 2.28 2cpsA20 GLN 15 HE21 0.00 0.04 0.01 -0.04 6.97 6.98 2cpsA20 GLN 15 HE22 0.01 -0.01 0.00 -0.04 7.69 7.65 2cpsA20 ALA 16 H -0.01 0.27 -0.27 -0.55 8.40 7.84 2cpsA20 ALA 16 HA -0.01 0.03 0.30 -0.75 4.34 3.91 2cpsA20 ALA 16 HB3 -0.00 0.06 0.11 -0.04 1.41 1.53 2cpsA20 SER 17 H -0.01 0.11 -0.97 -0.55 8.46 7.05 2cpsA20 SER 17 HA 0.01 0.13 0.76 -0.75 4.49 4.63 2cpsA20 SER 17 HB2 0.00 0.06 0.13 -0.04 3.95 4.10 2cpsA20 SER 17 HB3 0.01 -0.06 0.04 -0.04 3.93 3.88 2cpsA20 ALA 18 H 0.01 0.67 0.12 -0.55 8.40 8.64 2cpsA20 ALA 18 HA 0.07 0.09 0.75 -0.75 4.34 4.49 2cpsA20 ALA 18 HB3 0.05 0.03 0.22 -0.04 1.41 1.68 2cpsA20 THR 19 H 0.02 0.42 -0.69 -0.55 8.28 7.48 2cpsA20 THR 19 HA 0.01 0.05 0.67 -0.75 4.39 4.37 2cpsA20 THR 19 HB -0.01 0.26 -0.04 -0.04 4.32 4.50 2cpsA20 THR 19 HG23 -0.01 0.02 -0.11 -0.04 1.22 1.08 2cpsA20 GLU 20 H 0.04 0.12 -0.59 -0.55 8.60 7.63 2cpsA20 GLU 20 HA 0.05 0.20 0.66 -0.75 4.29 4.45 2cpsA20 GLU 20 HB2 -0.06 0.03 0.06 -0.04 2.09 2.07 2cpsA20 GLU 20 HB3 -0.45 0.01 -0.07 -0.04 1.99 1.44 2cpsA20 GLU 20 HG2 -0.08 0.02 0.02 -0.04 2.34 2.26 2cpsA20 GLU 20 HG3 -0.05 -0.02 0.08 -0.04 2.34 2.31 2cpsA20 TYR 21 H 0.13 0.16 -0.11 -0.55 8.29 7.92 2cpsA20 TYR 21 HA 0.18 0.19 0.89 -0.75 4.56 5.06 2cpsA20 TYR 21 HB2 0.04 0.09 0.07 -0.04 3.06 3.21 2cpsA20 TYR 21 HB3 0.06 -0.01 0.07 -0.04 2.98 3.06 2cpsA20 TYR 21 HD2 0.05 -0.01 0.01 -0.04 7.15 7.16 2cpsA20 TYR 21 HE2 0.02 0.02 -0.02 -0.04 6.85 6.83 2cpsA20 ILE 22 H 0.10 0.12 -0.11 -0.55 8.25 7.81 2cpsA20 ILE 22 HA 0.14 0.10 0.70 -0.75 4.18 4.37 2cpsA20 ILE 22 HB 0.03 0.06 0.24 -0.04 1.89 2.18 2cpsA20 ILE 22 HG12 0.09 -0.03 -0.05 -0.04 1.49 1.45 2cpsA20 ILE 22 HG13 0.07 0.19 0.15 -0.04 1.21 1.58 2cpsA20 ILE 22 HG23 0.10 0.01 0.02 -0.04 0.93 1.02 2cpsA20 ILE 22 HD13 0.01 0.00 0.02 -0.04 0.88 0.88 2cpsA20 GLY 23 H 0.05 0.15 -0.30 -0.55 8.43 7.79 2cpsA20 GLY 23 HA2 -0.07 0.13 0.44 -0.51 4.01 4.00 2cpsA20 GLY 23 HA3 -0.36 0.19 0.24 -0.51 4.01 3.57 2cpsA20 TYR 24 H -0.35 0.28 -0.00 -0.55 8.29 7.66 2cpsA20 TYR 24 HA 0.07 0.14 0.56 -0.75 4.56 4.57 2cpsA20 TYR 24 HB2 0.04 0.06 0.06 -0.04 3.06 3.17 2cpsA20 TYR 24 HB3 0.03 0.04 0.11 -0.04 2.98 3.11 2cpsA20 TYR 24 HD2 -0.02 0.05 0.06 -0.04 7.15 7.20 2cpsA20 TYR 24 HE2 -0.06 0.07 0.06 -0.04 6.85 6.88 2cpsA20 ALA 25 H 0.18 0.10 -0.06 -0.55 8.40 8.08 2cpsA20 ALA 25 HA 0.11 0.12 0.45 -0.75 4.34 4.26 2cpsA20 ALA 25 HB3 0.10 0.04 0.13 -0.04 1.41 1.64 2cpsA20 TRP 26 H 0.29 0.14 -0.57 -0.55 7.97 7.28 2cpsA20 TRP 26 HA 0.02 0.08 0.50 -0.75 4.62 4.46 2cpsA20 TRP 26 HB2 -0.02 0.14 0.08 -0.04 3.23 3.39 2cpsA20 TRP 26 HB3 -0.00 0.06 -0.04 -0.04 3.23 3.20 2cpsA20 TRP 26 HD1 -0.01 -0.04 -0.10 -0.04 7.22 7.03 2cpsA20 TRP 26 HE1 0.01 0.02 -0.04 -0.04 10.20 10.15 2cpsA20 TRP 26 HE3 0.01 -0.03 -0.06 -0.04 7.59 7.46 2cpsA20 TRP 26 HZ2 0.01 0.02 -0.02 -0.04 7.44 7.41 2cpsA20 TRP 26 HZ3 0.01 0.00 -0.02 -0.04 7.13 7.08 2cpsA20 TRP 26 HH2 0.01 0.02 -0.02 -0.04 7.19 7.16 2cpsA20 ALA 27 H 0.24 0.28 -0.06 -0.55 8.40 8.32 2cpsA20 ALA 27 HA 0.17 0.04 0.35 -0.75 4.34 4.15 2cpsA20 ALA 27 HB3 0.12 0.05 0.11 -0.04 1.41 1.65 2cpsA20 MET 28 H 0.11 0.23 -0.58 -0.55 8.47 7.68 2cpsA20 MET 28 HA 0.04 0.10 0.49 -0.75 4.52 4.40 2cpsA20 MET 28 HB2 0.07 0.11 0.11 -0.04 2.15 2.40 2cpsA20 MET 28 HB3 0.02 0.06 0.03 -0.04 2.03 2.10 2cpsA20 MET 28 HG2 0.03 -0.00 0.01 -0.04 2.63 2.63 2cpsA20 MET 28 HG3 0.02 -0.01 0.00 -0.04 2.56 2.52 2cpsA20 MET 28 HE3 0.07 -0.03 -0.10 -0.04 2.10 2.01 2cpsA20 VAL 29 H -0.02 0.43 -0.06 -0.55 8.24 8.04 2cpsA20 VAL 29 HA -0.09 0.03 0.46 -0.75 4.13 3.78 2cpsA20 VAL 29 HB -0.36 0.08 0.28 -0.04 2.12 2.08 2cpsA20 VAL 29 HG13 -0.33 -0.03 -0.01 -0.04 0.97 0.56 2cpsA20 VAL 29 HG23 -0.23 -0.03 0.10 -0.04 0.95 0.75 2cpsA20 VAL 30 H 0.03 0.79 -0.06 -0.55 8.24 8.45 2cpsA20 VAL 30 HA 0.03 -0.04 0.38 -0.75 4.13 3.75 2cpsA20 VAL 30 HB 0.21 0.09 0.08 -0.04 2.12 2.46 2cpsA20 VAL 30 HG13 0.09 0.01 -0.05 -0.04 0.97 0.98 2cpsA20 VAL 30 HG23 0.15 -0.01 0.04 -0.04 0.95 1.08 2cpsA20 VAL 31 H 0.03 0.32 -0.65 -0.55 8.24 7.39 2cpsA20 VAL 31 HA 0.02 0.03 0.48 -0.75 4.13 3.91 2cpsA20 VAL 31 HB 0.02 0.29 0.18 -0.04 2.12 2.56 2cpsA20 VAL 31 HG13 0.01 -0.02 0.01 -0.04 0.97 0.93 2cpsA20 VAL 31 HG23 0.04 -0.03 0.06 -0.04 0.95 0.98 2cpsA20 ILE 32 H -0.01 0.43 -0.18 -0.55 8.25 7.94 2cpsA20 ILE 32 HA -0.01 0.12 0.73 -0.75 4.18 4.26 2cpsA20 ILE 32 HB -0.05 0.02 0.24 -0.04 1.89 2.06 2cpsA20 ILE 32 HG12 -0.01 -0.01 -0.02 -0.04 1.49 1.40 2cpsA20 ILE 32 HG13 -0.02 0.28 0.07 -0.04 1.21 1.50 2cpsA20 ILE 32 HG23 -0.03 -0.02 -0.01 -0.04 0.93 0.83 2cpsA20 ILE 32 HD13 -0.03 -0.03 -0.05 -0.04 0.88 0.73 2cpsA20 VAL 33 H -0.04 0.89 0.21 -0.55 8.24 8.76 2cpsA20 VAL 33 HA -0.02 0.08 0.51 -0.75 4.13 3.94 2cpsA20 VAL 33 HB -0.04 0.02 0.07 -0.04 2.12 2.13 2cpsA20 VAL 33 HG13 -0.01 -0.00 -0.08 -0.04 0.97 0.84 2cpsA20 VAL 33 HG23 -0.11 -0.01 0.00 -0.04 0.95 0.80 2cpsA20 GLY 34 H 0.01 0.52 -0.08 -0.55 8.43 8.33 2cpsA20 GLY 34 HA2 0.03 -0.03 0.38 -0.51 4.01 3.88 2cpsA20 GLY 34 HA3 0.03 0.21 0.33 -0.51 4.01 4.07 2cpsA20 ALA 35 H 0.01 0.24 -0.89 -0.55 8.40 7.20 2cpsA20 ALA 35 HA 0.01 0.03 0.39 -0.75 4.34 4.01 2cpsA20 ALA 35 HB3 -0.00 0.06 0.09 -0.04 1.41 1.51 2cpsA20 THR 36 H 0.01 0.65 -0.29 -0.55 8.28 8.11 2cpsA20 THR 36 HA 0.02 0.05 0.55 -0.75 4.39 4.25 2cpsA20 THR 36 HB 0.00 0.05 0.20 -0.04 4.32 4.54 2cpsA20 THR 36 HG23 0.02 -0.05 -0.01 -0.04 1.22 1.13 2cpsA20 ILE 37 H 0.03 0.38 -0.19 -0.55 8.25 7.92 2cpsA20 ILE 37 HA 0.05 0.01 0.43 -0.75 4.18 3.91 2cpsA20 ILE 37 HB 0.04 0.28 0.17 -0.04 1.89 2.34 2cpsA20 ILE 37 HG12 0.04 -0.03 0.02 -0.04 1.49 1.48 2cpsA20 ILE 37 HG13 0.03 0.05 0.04 -0.04 1.21 1.29 2cpsA20 ILE 37 HG23 0.05 -0.02 0.02 -0.04 0.93 0.94 2cpsA20 ILE 37 HD13 0.05 0.00 0.01 -0.04 0.88 0.90 2cpsA20 GLY 38 H 0.03 0.33 -0.47 -0.55 8.43 7.78 2cpsA20 GLY 38 HA2 0.06 0.06 0.47 -0.51 4.01 4.08 2cpsA20 GLY 38 HA3 0.03 0.11 0.29 -0.51 4.01 3.92 2cpsA20 ILE 39 H 0.04 0.26 -0.28 -0.55 8.25 7.72 2cpsA20 ILE 39 HA 0.07 0.12 0.72 -0.75 4.18 4.34 2cpsA20 ILE 39 HB 0.04 0.05 0.09 -0.04 1.89 2.03 2cpsA20 ILE 39 HG12 0.01 0.22 0.24 -0.04 1.49 1.93 2cpsA20 ILE 39 HG13 -0.00 -0.03 0.04 -0.04 1.21 1.18 2cpsA20 ILE 39 HG23 0.02 -0.01 0.04 -0.04 0.93 0.93 2cpsA20 ILE 39 HD13 -0.03 -0.05 -0.13 -0.04 0.88 0.63 2cpsA20 LYS 40 H 0.06 0.91 0.17 -0.55 8.42 9.01 2cpsA20 LYS 40 HA 0.07 0.04 0.40 -0.75 4.32 4.08 2cpsA20 LYS 40 HB2 0.05 0.19 0.09 -0.04 1.87 2.16 2cpsA20 LYS 40 HB3 0.06 -0.00 0.05 -0.04 1.79 1.86 2cpsA20 LYS 40 HG2 0.03 -0.01 -0.04 -0.04 1.46 1.40 2cpsA20 LYS 40 HG3 0.04 -0.02 0.04 -0.04 1.46 1.49 2cpsA20 LYS 40 HD2 0.03 0.00 -0.03 -0.04 1.69 1.65 2cpsA20 LYS 40 HD3 0.02 -0.01 -0.02 -0.04 1.68 1.64 2cpsA20 LYS 40 HE2 0.04 -0.01 -0.01 -0.04 2.99 2.97 2cpsA20 LYS 40 HE3 0.02 -0.01 -0.01 -0.04 2.99 2.96 2cpsA20 LEU 41 H 0.11 0.47 -0.28 -0.55 8.37 8.13 2cpsA20 LEU 41 HA 0.13 0.02 0.40 -0.75 4.35 4.14 2cpsA20 LEU 41 HB2 0.14 0.15 0.15 -0.04 1.64 2.04 2cpsA20 LEU 41 HB3 0.24 -0.06 -0.01 -0.04 1.64 1.78 2cpsA20 LEU 41 HG 0.10 0.08 0.14 -0.04 1.64 1.91 2cpsA20 LEU 41 HD13 0.10 -0.02 -0.01 -0.04 0.93 0.96 2cpsA20 LEU 41 HD23 0.14 -0.03 0.04 -0.04 0.89 1.00 2cpsA20 PHE 42 H 0.26 0.24 -0.49 -0.55 8.34 7.80 2cpsA20 PHE 42 HA 0.12 0.00 0.41 -0.75 4.62 4.39 2cpsA20 PHE 42 HB2 0.04 0.11 0.19 -0.04 3.15 3.45 2cpsA20 PHE 42 HB3 0.04 0.20 0.20 -0.04 3.06 3.46 2cpsA20 PHE 42 HD2 0.02 0.02 -0.05 -0.04 7.28 7.23 2cpsA20 PHE 42 HE2 0.01 0.00 -0.03 -0.04 7.38 7.32 2cpsA20 PHE 42 HZ 0.02 0.00 -0.02 -0.04 7.32 7.28 2cpsA20 LYS 43 H 0.21 0.56 -0.13 -0.55 8.42 8.51 2cpsA20 LYS 43 HA 0.00 0.02 0.31 -0.75 4.32 3.90 2cpsA20 LYS 43 HB2 0.07 0.17 0.12 -0.04 1.87 2.19 2cpsA20 LYS 43 HB3 0.04 -0.04 0.06 -0.04 1.79 1.82 2cpsA20 LYS 43 HG2 0.24 -0.05 0.04 -0.04 1.46 1.66 2cpsA20 LYS 43 HG3 0.12 0.01 -0.01 -0.04 1.46 1.53 2cpsA20 LYS 43 HD2 0.06 -0.02 0.00 -0.04 1.69 1.69 2cpsA20 LYS 43 HD3 0.08 0.01 0.02 -0.04 1.68 1.74 2cpsA20 LYS 43 HE2 0.07 -0.03 -0.01 -0.04 2.99 2.97 2cpsA20 LYS 43 HE3 0.09 -0.00 -0.01 -0.04 2.99 3.03 2cpsA20 LYS 44 H 0.03 0.27 -0.82 -0.55 8.42 7.35 2cpsA20 LYS 44 HA -0.07 0.12 0.77 -0.75 4.32 4.38 2cpsA20 LYS 44 HB2 -0.04 0.03 0.06 -0.04 1.87 1.88 2cpsA20 LYS 44 HB3 -0.07 0.13 0.21 -0.04 1.79 2.02 2cpsA20 LYS 44 HG2 -0.14 -0.03 0.05 -0.04 1.46 1.30 2cpsA20 LYS 44 HG3 -0.13 -0.02 0.01 -0.04 1.46 1.28 2cpsA20 LYS 44 HD2 -0.52 0.00 -0.51 -0.04 1.69 0.62 2cpsA20 LYS 44 HD3 -0.37 -0.03 -0.07 -0.04 1.68 1.17 2cpsA20 LYS 44 HE2 -0.42 0.10 0.06 -0.04 2.99 2.69 2cpsA20 LYS 44 HE3 -0.94 -0.03 -0.01 -0.04 2.99 1.96 2cpsA20 PHE 45 H 0.10 0.63 0.23 -0.55 8.34 8.74 2cpsA20 PHE 45 HA -0.07 0.03 0.49 -0.75 4.62 4.31 2cpsA20 PHE 45 HB2 -0.09 0.10 0.18 -0.04 3.15 3.30 2cpsA20 PHE 45 HB3 -0.09 -0.02 0.01 -0.04 3.06 2.93 2cpsA20 PHE 45 HD2 -0.01 0.06 0.05 -0.04 7.28 7.33 2cpsA20 PHE 45 HE2 0.00 -0.01 0.01 -0.04 7.38 7.34 2cpsA20 PHE 45 HZ 0.00 -0.01 0.00 -0.04 7.32 7.27 2cpsA20 THR 46 H -0.20 0.63 -0.20 -0.55 8.28 7.96 2cpsA20 THR 46 HA -0.18 0.06 0.61 -0.75 4.39 4.13 2cpsA20 THR 46 HB -0.43 -0.06 0.08 -0.04 4.32 3.87 2cpsA20 THR 46 HG23 -1.62 -0.07 -0.04 -0.04 1.22 -0.55 2cpsA20 SER 47 H -0.10 0.20 -0.64 -0.55 8.46 7.37 2cpsA20 SER 47 HA -0.06 0.12 0.71 -0.75 4.49 4.52 2cpsA20 SER 47 HB2 -0.07 0.17 0.31 -0.04 3.95 4.33 2cpsA20 SER 47 HB3 -0.05 -0.06 0.03 -0.04 3.93 3.81 2cpsA20 LYS 48 H -0.08 0.38 0.08 -0.55 8.42 8.25 2cpsA20 LYS 48 HA -0.05 0.01 0.37 -0.75 4.32 3.90 2cpsA20 LYS 48 HB2 -0.05 -0.05 0.03 -0.04 1.87 1.76 2cpsA20 LYS 48 HB3 -0.10 0.01 0.14 -0.04 1.79 1.81 2cpsA20 LYS 48 HG2 -0.07 -0.06 0.06 -0.04 1.46 1.35 2cpsA20 LYS 48 HG3 -0.04 0.01 0.04 -0.04 1.46 1.44 2cpsA20 LYS 48 HD2 0.00 -0.05 -0.20 -0.04 1.69 1.40 2cpsA20 LYS 48 HD3 -0.02 -0.02 -0.44 -0.04 1.68 1.16 2cpsA20 LYS 48 HE2 0.03 -0.06 -0.05 -0.04 2.99 2.87 2cpsA20 LYS 48 HE3 0.00 -0.03 -0.03 -0.04 2.99 2.89 2cpsA20 ALA 49 H -0.04 0.06 -0.57 -0.55 8.40 7.31 2cpsA20 ALA 49 HA -0.01 -0.03 0.26 -0.75 4.34 3.80 2cpsA20 ALA 49 HB3 -0.02 0.04 -0.01 -0.04 1.41 1.37 2cpsA20 SER 50 H -0.01 0.05 0.06 -0.55 8.46 8.02 2cpsA20 SER 50 HA -0.01 0.13 0.22 -0.75 4.49 4.07 2cpsA20 SER 50 HB2 -0.00 -0.03 0.12 -0.04 3.95 4.00 2cpsA20 SER 50 HB3 -0.00 -0.00 0.07 -0.04 3.93 3.96