============================================================================= 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 33.270 9.275 17.637 -99.200 -91.000 TYR 21 0.840 28.389 6.750 3.606 -99.200 -91.000 TYR 24 0.840 28.416 1.953 -2.928 -99.200 -91.000 TRP 26 1.040 35.048 -3.267 1.092 -99.200 -91.000 TRP6 26 1.020 37.079 -3.901 2.123 -99.200 -91.000 PHE 42 1.000 61.960 2.985 -4.639 -99.200 -91.000 PHE 45 1.000 61.568 -6.001 -5.181 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2cpsA21 ALA 1 HA -0.02 -0.01 0.12 -0.75 4.34 3.68 2cpsA21 ALA 1 HB3 -0.01 -0.01 0.01 -0.04 1.41 1.35 2cpsA21 GLU 2 H -0.01 0.22 0.06 -0.55 8.60 8.32 2cpsA21 GLU 2 HA -0.01 -0.05 0.35 -0.75 4.29 3.83 2cpsA21 GLU 2 HB2 -0.01 0.02 0.17 -0.04 2.09 2.23 2cpsA21 GLU 2 HB3 -0.01 -0.03 0.03 -0.04 1.99 1.94 2cpsA21 GLU 2 HG2 -0.00 -0.02 0.04 -0.04 2.34 2.32 2cpsA21 GLU 2 HG3 -0.01 -0.00 0.07 -0.04 2.34 2.36 2cpsA21 GLY 3 H -0.01 0.14 0.18 -0.55 8.43 8.20 2cpsA21 GLY 3 HA2 -0.01 -0.03 0.52 -0.51 4.01 3.99 2cpsA21 GLY 3 HA3 -0.01 0.09 0.37 -0.51 4.01 3.95 2cpsA21 ASP 4 H -0.00 0.17 0.04 -0.55 8.40 8.06 2cpsA21 ASP 4 HA -0.00 0.23 0.93 -0.75 4.63 5.03 2cpsA21 ASP 4 HB2 -0.00 0.01 0.01 -0.04 2.71 2.69 2cpsA21 ASP 4 HB3 -0.00 -0.00 0.20 -0.04 2.70 2.85 2cpsA21 ASP 5 H -0.00 0.32 -0.16 -0.55 8.40 8.02 2cpsA21 ASP 5 HA 0.00 0.15 0.46 -0.75 4.63 4.49 2cpsA21 ASP 5 HB2 0.00 0.24 -0.20 -0.04 2.71 2.71 2cpsA21 ASP 5 HB3 0.01 -0.09 -0.04 -0.04 2.70 2.54 2cpsA21 PRO 6 HA 0.01 0.17 0.55 -0.51 4.44 4.65 2cpsA21 PRO 6 HB2 0.01 0.00 0.15 -0.04 2.28 2.40 2cpsA21 PRO 6 HB3 0.01 0.09 0.11 -0.04 2.02 2.18 2cpsA21 PRO 6 HG2 0.01 0.05 0.00 -0.04 2.03 2.05 2cpsA21 PRO 6 HG3 0.01 0.10 0.06 -0.04 2.03 2.15 2cpsA21 PRO 6 HD2 0.01 0.12 0.16 -0.04 3.68 3.93 2cpsA21 PRO 6 HD3 0.00 0.18 0.17 -0.04 3.65 3.97 2cpsA21 ALA 7 H 0.01 0.15 -0.63 -0.55 8.40 7.39 2cpsA21 ALA 7 HA 0.03 0.08 0.32 -0.75 4.34 4.01 2cpsA21 ALA 7 HB3 0.03 0.04 0.02 -0.04 1.41 1.46 2cpsA21 LYS 8 H 0.02 0.16 -0.63 -0.55 8.42 7.41 2cpsA21 LYS 8 HA 0.06 0.02 0.35 -0.75 4.32 3.99 2cpsA21 LYS 8 HB2 -0.02 0.02 0.04 -0.04 1.87 1.87 2cpsA21 LYS 8 HB3 -0.02 0.06 0.07 -0.04 1.79 1.86 2cpsA21 LYS 8 HG2 0.01 -0.06 -0.01 -0.04 1.46 1.36 2cpsA21 LYS 8 HG3 0.01 0.04 -0.21 -0.04 1.46 1.27 2cpsA21 LYS 8 HD2 -0.00 0.01 0.00 -0.04 1.69 1.66 2cpsA21 LYS 8 HD3 -0.01 0.01 -0.04 -0.04 1.68 1.60 2cpsA21 LYS 8 HE2 -0.02 0.04 0.01 -0.04 2.99 2.98 2cpsA21 LYS 8 HE3 -0.03 -0.01 0.01 -0.04 2.99 2.91 2cpsA21 ALA 9 H 0.03 0.77 -0.28 -0.55 8.40 8.38 2cpsA21 ALA 9 HA 0.04 0.03 0.36 -0.75 4.34 4.01 2cpsA21 ALA 9 HB3 0.02 0.04 0.06 -0.04 1.41 1.49 2cpsA21 ALA 10 H 0.06 0.64 -0.25 -0.55 8.40 8.30 2cpsA21 ALA 10 HA 0.02 0.09 0.55 -0.75 4.34 4.25 2cpsA21 ALA 10 HB3 0.03 0.01 0.09 -0.04 1.41 1.50 2cpsA21 PHE 11 H 0.18 0.29 0.01 -0.55 8.34 8.27 2cpsA21 PHE 11 HA -0.00 0.04 0.39 -0.75 4.62 4.29 2cpsA21 PHE 11 HB2 -0.00 -0.02 0.12 -0.04 3.15 3.20 2cpsA21 PHE 11 HB3 -0.00 0.11 0.14 -0.04 3.06 3.26 2cpsA21 PHE 11 HD2 -0.00 0.01 -0.21 -0.04 7.28 7.04 2cpsA21 PHE 11 HE2 -0.01 0.01 -0.02 -0.04 7.38 7.32 2cpsA21 PHE 11 HZ -0.01 0.01 -0.01 -0.04 7.32 7.27 2cpsA21 ASN 12 H 0.19 0.57 -0.24 -0.55 8.53 8.51 2cpsA21 ASN 12 HA 0.17 0.04 0.45 -0.75 4.76 4.67 2cpsA21 ASN 12 HB2 0.10 0.05 0.06 -0.04 2.88 3.05 2cpsA21 ASN 12 HB3 0.06 0.09 -0.03 -0.04 2.79 2.87 2cpsA21 ASN 12 HD21 0.05 -0.01 0.02 -0.04 7.03 7.05 2cpsA21 ASN 12 HD22 0.05 -0.02 0.19 -0.04 7.74 7.92 2cpsA21 SER 13 H 0.05 0.23 -0.53 -0.55 8.46 7.66 2cpsA21 SER 13 HA 0.00 0.05 0.53 -0.75 4.49 4.32 2cpsA21 SER 13 HB2 0.01 0.25 0.30 -0.04 3.95 4.48 2cpsA21 SER 13 HB3 -0.01 -0.00 0.05 -0.04 3.93 3.92 2cpsA21 LEU 14 H -0.05 0.49 -0.14 -0.55 8.37 8.12 2cpsA21 LEU 14 HA -0.07 0.07 0.47 -0.75 4.35 4.07 2cpsA21 LEU 14 HB2 -0.13 -0.00 0.08 -0.04 1.64 1.55 2cpsA21 LEU 14 HB3 -0.26 0.14 0.15 -0.04 1.64 1.63 2cpsA21 LEU 14 HG -0.13 -0.02 -0.17 -0.04 1.64 1.27 2cpsA21 LEU 14 HD13 -0.08 -0.00 0.03 -0.04 0.93 0.83 2cpsA21 LEU 14 HD23 -0.24 -0.01 -0.03 -0.04 0.89 0.57 2cpsA21 GLN 15 H -0.07 0.39 -0.19 -0.55 8.47 8.05 2cpsA21 GLN 15 HA -0.06 0.03 0.35 -0.75 4.36 3.93 2cpsA21 GLN 15 HB2 0.01 0.06 0.13 -0.04 2.15 2.31 2cpsA21 GLN 15 HB3 0.02 0.15 0.03 -0.04 2.02 2.18 2cpsA21 GLN 15 HG2 0.02 -0.00 0.00 -0.04 2.40 2.37 2cpsA21 GLN 15 HG3 -0.03 -0.04 0.04 -0.04 2.39 2.32 2cpsA21 GLN 15 HE21 0.04 0.00 0.00 -0.04 6.97 6.98 2cpsA21 GLN 15 HE22 0.03 -0.01 0.00 -0.04 7.69 7.67 2cpsA21 ALA 16 H -0.02 0.23 -0.87 -0.55 8.40 7.20 2cpsA21 ALA 16 HA 0.00 0.03 0.43 -0.75 4.34 4.04 2cpsA21 ALA 16 HB3 -0.02 0.08 0.10 -0.04 1.41 1.53 2cpsA21 SER 17 H -0.03 0.51 -0.67 -0.55 8.46 7.72 2cpsA21 SER 17 HA -0.02 0.11 0.64 -0.75 4.49 4.46 2cpsA21 SER 17 HB2 -0.02 -0.10 0.22 -0.04 3.95 4.01 2cpsA21 SER 17 HB3 -0.03 0.02 0.11 -0.04 3.93 3.98 2cpsA21 ALA 18 H 0.02 0.26 -0.80 -0.55 8.40 7.33 2cpsA21 ALA 18 HA 0.08 0.17 0.81 -0.75 4.34 4.65 2cpsA21 ALA 18 HB3 0.18 0.04 0.12 -0.04 1.41 1.71 2cpsA21 THR 19 H 0.02 0.44 -0.16 -0.55 8.28 8.03 2cpsA21 THR 19 HA -0.01 0.10 0.36 -0.75 4.39 4.08 2cpsA21 THR 19 HB 0.00 0.00 0.06 -0.04 4.32 4.35 2cpsA21 THR 19 HG23 -0.02 0.01 0.00 -0.04 1.22 1.17 2cpsA21 GLU 20 H 0.06 0.06 -0.61 -0.55 8.60 7.56 2cpsA21 GLU 20 HA -0.00 0.13 0.46 -0.75 4.29 4.12 2cpsA21 GLU 20 HB2 0.01 -0.03 0.04 -0.04 2.09 2.08 2cpsA21 GLU 20 HB3 -0.16 0.03 -0.07 -0.04 1.99 1.75 2cpsA21 GLU 20 HG2 -0.08 0.01 0.10 -0.04 2.34 2.33 2cpsA21 GLU 20 HG3 -0.02 0.01 0.02 -0.04 2.34 2.32 2cpsA21 TYR 21 H 0.16 0.85 -0.23 -0.55 8.29 8.51 2cpsA21 TYR 21 HA 0.18 0.12 0.89 -0.75 4.56 5.00 2cpsA21 TYR 21 HB2 0.05 0.14 0.11 -0.04 3.06 3.32 2cpsA21 TYR 21 HB3 0.09 -0.07 0.11 -0.04 2.98 3.07 2cpsA21 TYR 21 HD2 0.08 -0.07 0.01 -0.04 7.15 7.13 2cpsA21 TYR 21 HE2 0.04 0.00 -0.02 -0.04 6.85 6.84 2cpsA21 ILE 22 H 0.07 0.29 -0.14 -0.55 8.25 7.91 2cpsA21 ILE 22 HA 0.14 0.04 0.69 -0.75 4.18 4.29 2cpsA21 ILE 22 HB -0.07 0.06 0.24 -0.04 1.89 2.08 2cpsA21 ILE 22 HG12 0.02 -0.01 -0.13 -0.04 1.49 1.33 2cpsA21 ILE 22 HG13 0.02 0.02 -0.39 -0.04 1.21 0.82 2cpsA21 ILE 22 HG23 -0.31 0.00 -0.01 -0.04 0.93 0.57 2cpsA21 ILE 22 HD13 -0.09 0.03 0.01 -0.04 0.88 0.79 2cpsA21 GLY 23 H 0.15 0.07 -0.01 -0.55 8.43 8.10 2cpsA21 GLY 23 HA2 0.27 0.12 0.41 -0.51 4.01 4.31 2cpsA21 GLY 23 HA3 -0.34 0.20 0.32 -0.51 4.01 3.68 2cpsA21 TYR 24 H -0.28 0.26 0.06 -0.55 8.29 7.78 2cpsA21 TYR 24 HA 0.05 0.20 0.75 -0.75 4.56 4.80 2cpsA21 TYR 24 HB2 0.07 0.06 0.11 -0.04 3.06 3.26 2cpsA21 TYR 24 HB3 0.04 0.06 0.12 -0.04 2.98 3.15 2cpsA21 TYR 24 HD2 -0.01 0.04 0.03 -0.04 7.15 7.17 2cpsA21 TYR 24 HE2 -0.03 0.09 -0.01 -0.04 6.85 6.86 2cpsA21 ALA 25 H 0.24 0.20 0.21 -0.55 8.40 8.50 2cpsA21 ALA 25 HA 0.15 0.16 0.69 -0.75 4.34 4.58 2cpsA21 ALA 25 HB3 0.23 0.10 0.17 -0.04 1.41 1.86 2cpsA21 TRP 26 H 0.26 -0.16 -0.37 -0.55 7.97 7.15 2cpsA21 TRP 26 HA 0.01 0.21 0.63 -0.75 4.62 4.72 2cpsA21 TRP 26 HB2 -0.01 0.08 0.00 -0.04 3.23 3.27 2cpsA21 TRP 26 HB3 -0.04 -0.19 -0.02 -0.04 3.23 2.93 2cpsA21 TRP 26 HD1 -0.07 0.01 -0.10 -0.04 7.22 7.02 2cpsA21 TRP 26 HE1 -0.03 0.03 -0.06 -0.04 10.20 10.10 2cpsA21 TRP 26 HE3 0.00 -0.01 0.07 -0.04 7.59 7.61 2cpsA21 TRP 26 HZ2 -0.01 0.02 -0.03 -0.04 7.44 7.38 2cpsA21 TRP 26 HZ3 0.00 0.01 -0.01 -0.04 7.13 7.09 2cpsA21 TRP 26 HH2 -0.00 0.02 -0.01 -0.04 7.19 7.15 2cpsA21 ALA 27 H -0.09 0.23 -0.23 -0.55 8.40 7.76 2cpsA21 ALA 27 HA -0.82 0.10 0.45 -0.75 4.34 3.31 2cpsA21 ALA 27 HB3 -0.17 0.08 0.13 -0.04 1.41 1.41 2cpsA21 MET 28 H -0.06 0.24 -0.26 -0.55 8.47 7.85 2cpsA21 MET 28 HA -0.07 0.10 0.40 -0.75 4.52 4.20 2cpsA21 MET 28 HB2 0.03 0.19 0.17 -0.04 2.15 2.51 2cpsA21 MET 28 HB3 0.01 0.01 -0.08 -0.04 2.03 1.93 2cpsA21 MET 28 HG2 0.03 0.03 0.05 -0.04 2.63 2.70 2cpsA21 MET 28 HG3 -0.00 -0.01 0.04 -0.04 2.56 2.54 2cpsA21 MET 28 HE3 -0.01 0.00 -0.00 -0.04 2.10 2.06 2cpsA21 VAL 29 H -0.03 0.13 -0.65 -0.55 8.24 7.13 2cpsA21 VAL 29 HA 0.01 0.03 0.37 -0.75 4.13 3.79 2cpsA21 VAL 29 HB 0.11 0.10 0.22 -0.04 2.12 2.51 2cpsA21 VAL 29 HG13 0.15 -0.01 -0.09 -0.04 0.97 0.97 2cpsA21 VAL 29 HG23 0.10 0.05 0.11 -0.04 0.95 1.17 2cpsA21 VAL 30 H -0.28 0.41 -0.39 -0.55 8.24 7.43 2cpsA21 VAL 30 HA -0.11 -0.00 0.41 -0.75 4.13 3.67 2cpsA21 VAL 30 HB -0.33 0.26 0.11 -0.04 2.12 2.12 2cpsA21 VAL 30 HG13 -0.15 -0.02 0.00 -0.04 0.97 0.76 2cpsA21 VAL 30 HG23 -0.75 0.01 0.07 -0.04 0.95 0.24 2cpsA21 VAL 31 H -0.10 0.42 -0.57 -0.55 8.24 7.44 2cpsA21 VAL 31 HA -0.05 0.05 0.60 -0.75 4.13 3.98 2cpsA21 VAL 31 HB -0.05 0.23 0.16 -0.04 2.12 2.42 2cpsA21 VAL 31 HG13 -0.02 -0.02 0.03 -0.04 0.97 0.91 2cpsA21 VAL 31 HG23 -0.07 0.02 0.01 -0.04 0.95 0.86 2cpsA21 ILE 32 H -0.03 0.43 -0.23 -0.55 8.25 7.87 2cpsA21 ILE 32 HA -0.00 0.11 0.65 -0.75 4.18 4.18 2cpsA21 ILE 32 HB 0.01 0.13 0.22 -0.04 1.89 2.21 2cpsA21 ILE 32 HG12 0.00 -0.01 -0.04 -0.04 1.49 1.40 2cpsA21 ILE 32 HG13 -0.00 0.19 -0.05 -0.04 1.21 1.30 2cpsA21 ILE 32 HG23 0.01 -0.02 -0.01 -0.04 0.93 0.87 2cpsA21 ILE 32 HD13 0.02 -0.01 -0.04 -0.04 0.88 0.81 2cpsA21 VAL 33 H -0.00 0.47 0.07 -0.55 8.24 8.23 2cpsA21 VAL 33 HA 0.01 0.11 0.56 -0.75 4.13 4.06 2cpsA21 VAL 33 HB 0.01 0.07 0.13 -0.04 2.12 2.29 2cpsA21 VAL 33 HG13 0.02 -0.00 -0.07 -0.04 0.97 0.88 2cpsA21 VAL 33 HG23 0.03 0.02 0.02 -0.04 0.95 0.98 2cpsA21 GLY 34 H -0.01 0.37 -0.18 -0.55 8.43 8.06 2cpsA21 GLY 34 HA2 0.00 0.00 0.38 -0.51 4.01 3.88 2cpsA21 GLY 34 HA3 -0.01 0.17 0.31 -0.51 4.01 3.98 2cpsA21 ALA 35 H -0.00 0.23 -0.86 -0.55 8.40 7.22 2cpsA21 ALA 35 HA 0.01 0.04 0.37 -0.75 4.34 4.00 2cpsA21 ALA 35 HB3 0.00 0.11 0.07 -0.04 1.41 1.54 2cpsA21 THR 36 H 0.01 0.62 -0.35 -0.55 8.28 8.02 2cpsA21 THR 36 HA 0.02 0.05 0.53 -0.75 4.39 4.23 2cpsA21 THR 36 HB 0.02 0.06 0.20 -0.04 4.32 4.55 2cpsA21 THR 36 HG23 0.02 -0.05 -0.02 -0.04 1.22 1.13 2cpsA21 ILE 37 H 0.02 0.36 -0.18 -0.55 8.25 7.91 2cpsA21 ILE 37 HA 0.04 0.01 0.42 -0.75 4.18 3.89 2cpsA21 ILE 37 HB 0.03 0.28 0.16 -0.04 1.89 2.32 2cpsA21 ILE 37 HG12 0.03 -0.03 0.03 -0.04 1.49 1.48 2cpsA21 ILE 37 HG13 0.02 0.04 0.06 -0.04 1.21 1.29 2cpsA21 ILE 37 HG23 0.04 -0.01 -0.01 -0.04 0.93 0.91 2cpsA21 ILE 37 HD13 0.02 0.00 0.02 -0.04 0.88 0.88 2cpsA21 GLY 38 H 0.03 0.32 -0.54 -0.55 8.43 7.70 2cpsA21 GLY 38 HA2 0.07 0.06 0.48 -0.51 4.01 4.10 2cpsA21 GLY 38 HA3 0.05 0.10 0.28 -0.51 4.01 3.93 2cpsA21 ILE 39 H 0.05 0.28 -0.24 -0.55 8.25 7.78 2cpsA21 ILE 39 HA 0.07 0.13 0.73 -0.75 4.18 4.35 2cpsA21 ILE 39 HB 0.03 0.05 0.09 -0.04 1.89 2.02 2cpsA21 ILE 39 HG12 0.01 0.20 0.22 -0.04 1.49 1.89 2cpsA21 ILE 39 HG13 -0.01 -0.03 0.04 -0.04 1.21 1.17 2cpsA21 ILE 39 HG23 -0.03 -0.01 0.02 -0.04 0.93 0.87 2cpsA21 ILE 39 HD13 -0.01 -0.05 -0.14 -0.04 0.88 0.64 2cpsA21 LYS 40 H 0.06 0.91 0.19 -0.55 8.42 9.01 2cpsA21 LYS 40 HA 0.06 0.05 0.38 -0.75 4.32 4.06 2cpsA21 LYS 40 HB2 0.04 0.17 0.07 -0.04 1.87 2.11 2cpsA21 LYS 40 HB3 0.05 0.00 0.03 -0.04 1.79 1.83 2cpsA21 LYS 40 HG2 0.03 -0.01 -0.05 -0.04 1.46 1.39 2cpsA21 LYS 40 HG3 0.04 -0.00 0.04 -0.04 1.46 1.50 2cpsA21 LYS 40 HD2 0.03 -0.00 -0.03 -0.04 1.69 1.64 2cpsA21 LYS 40 HD3 0.02 -0.01 -0.02 -0.04 1.68 1.63 2cpsA21 LYS 40 HE2 0.03 -0.01 -0.01 -0.04 2.99 2.96 2cpsA21 LYS 40 HE3 0.02 -0.01 -0.01 -0.04 2.99 2.95 2cpsA21 LEU 41 H 0.10 0.42 -0.33 -0.55 8.37 8.02 2cpsA21 LEU 41 HA 0.12 0.03 0.42 -0.75 4.35 4.16 2cpsA21 LEU 41 HB2 0.14 0.18 0.15 -0.04 1.64 2.06 2cpsA21 LEU 41 HB3 0.23 -0.06 -0.01 -0.04 1.64 1.76 2cpsA21 LEU 41 HG 0.09 0.08 0.13 -0.04 1.64 1.89 2cpsA21 LEU 41 HD13 0.11 -0.01 -0.00 -0.04 0.93 0.98 2cpsA21 LEU 41 HD23 0.11 -0.03 0.03 -0.04 0.89 0.97 2cpsA21 PHE 42 H 0.25 0.26 -0.44 -0.55 8.34 7.86 2cpsA21 PHE 42 HA 0.10 -0.01 0.41 -0.75 4.62 4.36 2cpsA21 PHE 42 HB2 0.03 0.18 0.23 -0.04 3.15 3.56 2cpsA21 PHE 42 HB3 0.03 0.12 0.08 -0.04 3.06 3.25 2cpsA21 PHE 42 HD2 0.02 0.04 -0.05 -0.04 7.28 7.24 2cpsA21 PHE 42 HE2 0.00 -0.01 0.01 -0.04 7.38 7.35 2cpsA21 PHE 42 HZ 0.00 -0.01 0.01 -0.04 7.32 7.28 2cpsA21 LYS 43 H 0.20 0.39 -0.48 -0.55 8.42 7.97 2cpsA21 LYS 43 HA 0.17 0.08 0.48 -0.75 4.32 4.30 2cpsA21 LYS 43 HB2 0.08 0.15 0.09 -0.04 1.87 2.15 2cpsA21 LYS 43 HB3 0.07 -0.05 0.11 -0.04 1.79 1.88 2cpsA21 LYS 43 HG2 0.15 0.00 -0.06 -0.04 1.46 1.52 2cpsA21 LYS 43 HG3 0.07 -0.04 -0.03 -0.04 1.46 1.41 2cpsA21 LYS 43 HD2 0.05 -0.04 -0.01 -0.04 1.69 1.65 2cpsA21 LYS 43 HD3 0.08 0.01 0.02 -0.04 1.68 1.75 2cpsA21 LYS 43 HE2 0.03 -0.03 -0.03 -0.04 2.99 2.92 2cpsA21 LYS 43 HE3 0.10 0.02 -0.06 -0.04 2.99 3.01 2cpsA21 LYS 44 H 0.10 0.38 -0.52 -0.55 8.42 7.82 2cpsA21 LYS 44 HA -0.02 0.19 0.88 -0.75 4.32 4.62 2cpsA21 LYS 44 HB2 -0.02 0.05 0.04 -0.04 1.87 1.90 2cpsA21 LYS 44 HB3 -0.06 0.06 0.22 -0.04 1.79 1.98 2cpsA21 LYS 44 HG2 -0.14 -0.03 -0.02 -0.04 1.46 1.23 2cpsA21 LYS 44 HG3 -0.10 -0.02 0.00 -0.04 1.46 1.31 2cpsA21 LYS 44 HD2 -0.37 0.01 0.00 -0.04 1.69 1.29 2cpsA21 LYS 44 HD3 -0.53 -0.02 -0.17 -0.04 1.68 0.91 2cpsA21 LYS 44 HE2 -0.27 -0.02 -0.01 -0.04 2.99 2.65 2cpsA21 LYS 44 HE3 -0.22 -0.01 -0.03 -0.04 2.99 2.69 2cpsA21 PHE 45 H 0.13 0.54 0.20 -0.55 8.34 8.66 2cpsA21 PHE 45 HA -0.05 0.05 0.45 -0.75 4.62 4.31 2cpsA21 PHE 45 HB2 -0.17 0.08 0.16 -0.04 3.15 3.18 2cpsA21 PHE 45 HB3 -0.15 0.01 -0.01 -0.04 3.06 2.87 2cpsA21 PHE 45 HD2 -0.06 0.06 0.05 -0.04 7.28 7.29 2cpsA21 PHE 45 HE2 -0.03 -0.01 0.02 -0.04 7.38 7.32 2cpsA21 PHE 45 HZ -0.02 -0.01 0.01 -0.04 7.32 7.25 2cpsA21 THR 46 H 0.03 0.27 -0.36 -0.55 8.28 7.67 2cpsA21 THR 46 HA -0.00 0.07 0.53 -0.75 4.39 4.24 2cpsA21 THR 46 HB 0.04 -0.05 0.14 -0.04 4.32 4.40 2cpsA21 THR 46 HG23 -0.29 0.03 0.03 -0.04 1.22 0.95 2cpsA21 SER 47 H 0.00 0.41 -0.79 -0.55 8.46 7.54 2cpsA21 SER 47 HA 0.01 0.09 0.57 -0.75 4.49 4.41 2cpsA21 SER 47 HB2 -0.00 0.10 0.13 -0.04 3.95 4.15 2cpsA21 SER 47 HB3 -0.03 0.02 0.09 -0.04 3.93 3.97 2cpsA21 LYS 48 H -0.01 0.18 -0.07 -0.55 8.42 7.97 2cpsA21 LYS 48 HA -0.01 -0.03 0.36 -0.75 4.32 3.89 2cpsA21 LYS 48 HB2 0.01 0.06 0.18 -0.04 1.87 2.07 2cpsA21 LYS 48 HB3 -0.00 0.13 0.01 -0.04 1.79 1.89 2cpsA21 LYS 48 HG2 -0.03 -0.03 0.07 -0.04 1.46 1.43 2cpsA21 LYS 48 HG3 -0.06 -0.00 0.11 -0.04 1.46 1.47 2cpsA21 LYS 48 HD2 -0.01 0.00 0.03 -0.04 1.69 1.68 2cpsA21 LYS 48 HD3 -0.04 -0.06 0.04 -0.04 1.68 1.57 2cpsA21 LYS 48 HE2 0.04 0.14 0.14 -0.04 2.99 3.26 2cpsA21 LYS 48 HE3 0.04 0.03 0.05 -0.04 2.99 3.06 2cpsA21 ALA 49 H 0.01 0.01 -0.27 -0.55 8.40 7.60 2cpsA21 ALA 49 HA 0.01 -0.04 0.23 -0.75 4.34 3.78 2cpsA21 ALA 49 HB3 0.01 0.03 -0.06 -0.04 1.41 1.35 2cpsA21 SER 50 H 0.01 0.02 0.05 -0.55 8.46 7.98 2cpsA21 SER 50 HA 0.00 0.00 0.20 -0.75 4.49 3.94 2cpsA21 SER 50 HB2 0.00 -0.04 -0.03 -0.04 3.95 3.84 2cpsA21 SER 50 HB3 0.00 0.37 -0.27 -0.04 3.93 3.99