============================================================================= 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 8.449 6.874 6.276 -99.200 -91.000 TYR 21 0.840 26.817 9.810 -1.127 -99.200 -91.000 TYR 24 0.840 27.912 2.172 -3.580 -99.200 -91.000 TRP 26 1.040 34.598 0.698 4.716 -99.200 -91.000 TRP6 26 1.020 36.515 -0.448 5.513 -99.200 -91.000 PHE 42 1.000 61.307 3.943 -4.495 -99.200 -91.000 PHE 45 1.000 62.614 -4.693 -5.277 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2cpsA19 ALA 1 HA -0.00 -0.02 0.21 -0.75 4.34 3.77 2cpsA19 ALA 1 HB3 -0.00 -0.04 0.03 -0.04 1.41 1.35 2cpsA19 GLU 2 H -0.00 0.05 0.08 -0.55 8.60 8.18 2cpsA19 GLU 2 HA -0.00 -0.03 0.37 -0.75 4.29 3.87 2cpsA19 GLU 2 HB2 -0.00 -0.00 0.02 -0.04 2.09 2.07 2cpsA19 GLU 2 HB3 -0.00 -0.07 0.10 -0.04 1.99 1.97 2cpsA19 GLU 2 HG2 -0.00 0.00 0.08 -0.04 2.34 2.38 2cpsA19 GLU 2 HG3 -0.00 0.03 0.10 -0.04 2.34 2.43 2cpsA19 GLY 3 H 0.00 -0.00 0.15 -0.55 8.43 8.03 2cpsA19 GLY 3 HA2 0.00 -0.03 0.36 -0.51 4.01 3.84 2cpsA19 GLY 3 HA3 0.00 -0.02 0.31 -0.51 4.01 3.79 2cpsA19 ASP 4 H 0.00 0.00 0.15 -0.55 8.40 8.00 2cpsA19 ASP 4 HA 0.01 0.17 0.52 -0.75 4.63 4.57 2cpsA19 ASP 4 HB2 0.01 -0.03 0.14 -0.04 2.71 2.78 2cpsA19 ASP 4 HB3 0.01 -0.08 0.04 -0.04 2.70 2.63 2cpsA19 ASP 5 H 0.01 -0.03 0.05 -0.55 8.40 7.88 2cpsA19 ASP 5 HA 0.01 0.01 0.41 -0.75 4.63 4.30 2cpsA19 ASP 5 HB2 0.00 0.12 -0.19 -0.04 2.71 2.60 2cpsA19 ASP 5 HB3 0.01 0.29 0.12 -0.04 2.70 3.07 2cpsA19 PRO 6 HA 0.02 0.14 0.47 -0.51 4.44 4.57 2cpsA19 PRO 6 HB2 0.02 0.05 0.11 -0.04 2.28 2.42 2cpsA19 PRO 6 HB3 0.01 0.06 0.07 -0.04 2.02 2.12 2cpsA19 PRO 6 HG2 0.01 0.07 0.00 -0.04 2.03 2.07 2cpsA19 PRO 6 HG3 0.01 0.06 0.05 -0.04 2.03 2.11 2cpsA19 PRO 6 HD2 0.01 0.11 0.16 -0.04 3.68 3.92 2cpsA19 PRO 6 HD3 0.01 0.06 0.18 -0.04 3.65 3.86 2cpsA19 ALA 7 H 0.02 0.07 -0.51 -0.55 8.40 7.43 2cpsA19 ALA 7 HA 0.04 0.17 0.57 -0.75 4.34 4.36 2cpsA19 ALA 7 HB3 0.02 0.01 0.07 -0.04 1.41 1.46 2cpsA19 LYS 8 H 0.02 0.17 0.04 -0.55 8.42 8.09 2cpsA19 LYS 8 HA 0.05 0.10 0.43 -0.75 4.32 4.13 2cpsA19 LYS 8 HB2 -0.02 0.03 0.06 -0.04 1.87 1.90 2cpsA19 LYS 8 HB3 -0.02 0.01 0.10 -0.04 1.79 1.84 2cpsA19 LYS 8 HG2 0.01 -0.05 0.11 -0.04 1.46 1.49 2cpsA19 LYS 8 HG3 0.02 0.04 -0.19 -0.04 1.46 1.29 2cpsA19 LYS 8 HD2 -0.00 0.19 0.02 -0.04 1.69 1.85 2cpsA19 LYS 8 HD3 -0.01 -0.01 -0.01 -0.04 1.68 1.61 2cpsA19 LYS 8 HE2 -0.02 0.12 0.01 -0.04 2.99 3.06 2cpsA19 LYS 8 HE3 -0.04 -0.05 0.02 -0.04 2.99 2.88 2cpsA19 ALA 9 H 0.04 0.17 -0.33 -0.55 8.40 7.74 2cpsA19 ALA 9 HA 0.05 0.09 0.35 -0.75 4.34 4.07 2cpsA19 ALA 9 HB3 0.03 0.03 0.07 -0.04 1.41 1.50 2cpsA19 ALA 10 H 0.06 0.31 -0.23 -0.55 8.40 8.00 2cpsA19 ALA 10 HA 0.03 0.01 0.32 -0.75 4.34 3.95 2cpsA19 ALA 10 HB3 0.04 0.05 0.07 -0.04 1.41 1.53 2cpsA19 PHE 11 H 0.19 0.21 -0.55 -0.55 8.34 7.64 2cpsA19 PHE 11 HA 0.01 0.02 0.46 -0.75 4.62 4.35 2cpsA19 PHE 11 HB2 0.01 0.00 0.12 -0.04 3.15 3.24 2cpsA19 PHE 11 HB3 0.01 0.13 0.12 -0.04 3.06 3.27 2cpsA19 PHE 11 HD2 0.01 0.02 -0.11 -0.04 7.28 7.15 2cpsA19 PHE 11 HE2 0.01 -0.01 0.00 -0.04 7.38 7.34 2cpsA19 PHE 11 HZ 0.00 -0.01 0.01 -0.04 7.32 7.28 2cpsA19 ASN 12 H 0.17 0.65 0.02 -0.55 8.53 8.82 2cpsA19 ASN 12 HA 0.16 0.05 0.57 -0.75 4.76 4.79 2cpsA19 ASN 12 HB2 0.09 0.00 0.06 -0.04 2.88 2.99 2cpsA19 ASN 12 HB3 0.07 0.03 0.17 -0.04 2.79 3.02 2cpsA19 ASN 12 HD21 0.03 0.02 -0.03 -0.04 7.03 7.02 2cpsA19 ASN 12 HD22 0.03 -0.02 -0.04 -0.04 7.74 7.68 2cpsA19 SER 13 H 0.06 1.01 0.14 -0.55 8.46 9.12 2cpsA19 SER 13 HA 0.03 0.03 0.33 -0.75 4.49 4.12 2cpsA19 SER 13 HB2 0.02 0.02 -0.12 -0.04 3.95 3.82 2cpsA19 SER 13 HB3 0.02 -0.00 -0.01 -0.04 3.93 3.90 2cpsA19 LEU 14 H 0.01 0.43 -0.49 -0.55 8.37 7.77 2cpsA19 LEU 14 HA -0.02 -0.04 0.35 -0.75 4.35 3.89 2cpsA19 LEU 14 HB2 -0.09 0.19 0.18 -0.04 1.64 1.88 2cpsA19 LEU 14 HB3 -0.15 0.20 0.11 -0.04 1.64 1.76 2cpsA19 LEU 14 HG -0.18 -0.02 0.02 -0.04 1.64 1.42 2cpsA19 LEU 14 HD13 -0.15 0.00 -0.24 -0.04 0.93 0.50 2cpsA19 LEU 14 HD23 -0.05 -0.03 0.07 -0.04 0.89 0.84 2cpsA19 GLN 15 H 0.00 0.39 -0.39 -0.55 8.47 7.92 2cpsA19 GLN 15 HA -0.01 0.04 0.51 -0.75 4.36 4.15 2cpsA19 GLN 15 HB2 0.03 0.03 0.14 -0.04 2.15 2.30 2cpsA19 GLN 15 HB3 0.04 0.15 0.13 -0.04 2.02 2.29 2cpsA19 GLN 15 HG2 0.03 -0.01 0.02 -0.04 2.40 2.41 2cpsA19 GLN 15 HG3 0.02 -0.02 -0.10 -0.04 2.39 2.25 2cpsA19 GLN 15 HE21 0.01 -0.00 0.04 -0.04 6.97 6.98 2cpsA19 GLN 15 HE22 0.01 -0.02 0.05 -0.04 7.69 7.69 2cpsA19 ALA 16 H 0.02 0.32 -0.20 -0.55 8.40 7.99 2cpsA19 ALA 16 HA 0.02 0.12 0.76 -0.75 4.34 4.49 2cpsA19 ALA 16 HB3 0.02 -0.00 0.09 -0.04 1.41 1.47 2cpsA19 SER 17 H 0.02 0.16 -0.49 -0.55 8.46 7.60 2cpsA19 SER 17 HA 0.02 0.16 0.90 -0.75 4.49 4.81 2cpsA19 SER 17 HB2 0.02 -0.02 -0.12 -0.04 3.95 3.79 2cpsA19 SER 17 HB3 0.02 0.05 0.07 -0.04 3.93 4.03 2cpsA19 ALA 18 H 0.03 0.33 0.08 -0.55 8.40 8.29 2cpsA19 ALA 18 HA 0.10 0.10 0.53 -0.75 4.34 4.31 2cpsA19 ALA 18 HB3 0.03 0.05 0.12 -0.04 1.41 1.58 2cpsA19 THR 19 H 0.04 0.17 -0.36 -0.55 8.28 7.58 2cpsA19 THR 19 HA 0.07 0.11 0.77 -0.75 4.39 4.59 2cpsA19 THR 19 HB 0.01 0.03 0.19 -0.04 4.32 4.51 2cpsA19 THR 19 HG23 0.02 0.05 0.00 -0.04 1.22 1.25 2cpsA19 GLU 20 H 0.08 0.32 -0.73 -0.55 8.60 7.72 2cpsA19 GLU 20 HA 0.08 0.17 0.53 -0.75 4.29 4.31 2cpsA19 GLU 20 HB2 -0.03 0.27 0.06 -0.04 2.09 2.35 2cpsA19 GLU 20 HB3 -0.32 -0.04 -0.04 -0.04 1.99 1.54 2cpsA19 GLU 20 HG2 -0.06 -0.00 0.07 -0.04 2.34 2.31 2cpsA19 GLU 20 HG3 -0.01 -0.07 0.09 -0.04 2.34 2.31 2cpsA19 TYR 21 H 0.19 0.13 -0.24 -0.55 8.29 7.82 2cpsA19 TYR 21 HA 0.21 0.18 0.83 -0.75 4.56 5.02 2cpsA19 TYR 21 HB2 0.06 0.09 0.05 -0.04 3.06 3.21 2cpsA19 TYR 21 HB3 0.07 -0.03 0.06 -0.04 2.98 3.04 2cpsA19 TYR 21 HD2 0.06 0.00 0.01 -0.04 7.15 7.18 2cpsA19 TYR 21 HE2 0.02 0.02 -0.02 -0.04 6.85 6.83 2cpsA19 ILE 22 H 0.13 0.10 -0.24 -0.55 8.25 7.69 2cpsA19 ILE 22 HA 0.15 0.08 0.70 -0.75 4.18 4.36 2cpsA19 ILE 22 HB 0.06 0.06 0.24 -0.04 1.89 2.21 2cpsA19 ILE 22 HG12 0.11 0.00 -0.04 -0.04 1.49 1.52 2cpsA19 ILE 22 HG13 0.11 0.03 0.09 -0.04 1.21 1.40 2cpsA19 ILE 22 HG23 0.11 0.01 0.01 -0.04 0.93 1.02 2cpsA19 ILE 22 HD13 0.07 0.01 0.03 -0.04 0.88 0.95 2cpsA19 GLY 23 H 0.10 0.13 -0.07 -0.55 8.43 8.05 2cpsA19 GLY 23 HA2 -0.03 0.08 0.37 -0.51 4.01 3.92 2cpsA19 GLY 23 HA3 -0.30 0.22 0.33 -0.51 4.01 3.75 2cpsA19 TYR 24 H -0.16 0.28 -0.03 -0.55 8.29 7.83 2cpsA19 TYR 24 HA 0.07 0.14 0.59 -0.75 4.56 4.61 2cpsA19 TYR 24 HB2 0.04 0.06 0.08 -0.04 3.06 3.20 2cpsA19 TYR 24 HB3 0.03 0.02 0.11 -0.04 2.98 3.11 2cpsA19 TYR 24 HD2 -0.02 0.05 0.06 -0.04 7.15 7.20 2cpsA19 TYR 24 HE2 -0.05 0.07 0.04 -0.04 6.85 6.87 2cpsA19 ALA 25 H 0.19 0.11 -0.01 -0.55 8.40 8.14 2cpsA19 ALA 25 HA 0.11 0.13 0.52 -0.75 4.34 4.34 2cpsA19 ALA 25 HB3 0.09 0.06 0.12 -0.04 1.41 1.64 2cpsA19 TRP 26 H 0.28 0.09 -0.46 -0.55 7.97 7.34 2cpsA19 TRP 26 HA 0.01 0.09 0.44 -0.75 4.62 4.41 2cpsA19 TRP 26 HB2 -0.02 0.07 0.07 -0.04 3.23 3.31 2cpsA19 TRP 26 HB3 -0.01 0.06 -0.07 -0.04 3.23 3.17 2cpsA19 TRP 26 HD1 -0.01 -0.05 -0.07 -0.04 7.22 7.05 2cpsA19 TRP 26 HE1 -0.00 0.02 -0.03 -0.04 10.20 10.15 2cpsA19 TRP 26 HE3 0.00 -0.03 -0.04 -0.04 7.59 7.48 2cpsA19 TRP 26 HZ2 -0.00 0.02 -0.01 -0.04 7.44 7.40 2cpsA19 TRP 26 HZ3 0.00 0.01 -0.03 -0.04 7.13 7.07 2cpsA19 TRP 26 HH2 0.00 0.02 -0.02 -0.04 7.19 7.15 2cpsA19 ALA 27 H 0.22 0.24 -0.25 -0.55 8.40 8.06 2cpsA19 ALA 27 HA 0.16 0.06 0.36 -0.75 4.34 4.17 2cpsA19 ALA 27 HB3 0.12 0.04 0.10 -0.04 1.41 1.62 2cpsA19 MET 28 H 0.09 0.27 -0.31 -0.55 8.47 7.97 2cpsA19 MET 28 HA 0.04 0.06 0.39 -0.75 4.52 4.25 2cpsA19 MET 28 HB2 0.04 0.03 0.12 -0.04 2.15 2.31 2cpsA19 MET 28 HB3 0.01 0.17 0.14 -0.04 2.03 2.30 2cpsA19 MET 28 HG2 -0.00 -0.06 -0.09 -0.04 2.63 2.45 2cpsA19 MET 28 HG3 0.01 0.01 0.02 -0.04 2.56 2.56 2cpsA19 MET 28 HE3 -0.06 0.02 -0.14 -0.04 2.10 1.88 2cpsA19 VAL 29 H -0.03 0.36 -0.21 -0.55 8.24 7.81 2cpsA19 VAL 29 HA -0.09 0.02 0.41 -0.75 4.13 3.71 2cpsA19 VAL 29 HB -0.30 0.20 0.20 -0.04 2.12 2.17 2cpsA19 VAL 29 HG13 -0.35 -0.01 -0.06 -0.04 0.97 0.51 2cpsA19 VAL 29 HG23 -0.32 -0.02 0.07 -0.04 0.95 0.64 2cpsA19 VAL 30 H 0.08 0.52 -0.28 -0.55 8.24 8.00 2cpsA19 VAL 30 HA 0.08 0.00 0.44 -0.75 4.13 3.91 2cpsA19 VAL 30 HB 0.11 0.26 0.16 -0.04 2.12 2.61 2cpsA19 VAL 30 HG13 0.09 -0.02 0.01 -0.04 0.97 1.00 2cpsA19 VAL 30 HG23 0.28 -0.01 0.01 -0.04 0.95 1.19 2cpsA19 VAL 31 H 0.04 0.41 -0.39 -0.55 8.24 7.75 2cpsA19 VAL 31 HA 0.03 0.03 0.58 -0.75 4.13 4.02 2cpsA19 VAL 31 HB 0.02 0.23 0.22 -0.04 2.12 2.54 2cpsA19 VAL 31 HG13 0.02 -0.03 0.02 -0.04 0.97 0.94 2cpsA19 VAL 31 HG23 0.04 0.03 0.02 -0.04 0.95 1.00 2cpsA19 ILE 32 H -0.00 0.40 -0.17 -0.55 8.25 7.93 2cpsA19 ILE 32 HA -0.01 0.05 0.50 -0.75 4.18 3.98 2cpsA19 ILE 32 HB -0.04 0.17 0.16 -0.04 1.89 2.14 2cpsA19 ILE 32 HG12 -0.02 -0.03 0.00 -0.04 1.49 1.40 2cpsA19 ILE 32 HG13 -0.02 0.23 0.01 -0.04 1.21 1.39 2cpsA19 ILE 32 HG23 -0.03 -0.02 0.01 -0.04 0.93 0.85 2cpsA19 ILE 32 HD13 -0.04 -0.02 -0.03 -0.04 0.88 0.74 2cpsA19 VAL 33 H 0.01 0.30 -0.41 -0.55 8.24 7.58 2cpsA19 VAL 33 HA 0.01 0.07 0.48 -0.75 4.13 3.93 2cpsA19 VAL 33 HB 0.03 0.26 0.22 -0.04 2.12 2.59 2cpsA19 VAL 33 HG13 0.03 -0.01 -0.09 -0.04 0.97 0.86 2cpsA19 VAL 33 HG23 0.02 0.04 0.05 -0.04 0.95 1.02 2cpsA19 GLY 34 H 0.02 0.39 -0.04 -0.55 8.43 8.25 2cpsA19 GLY 34 HA2 0.03 0.00 0.36 -0.51 4.01 3.89 2cpsA19 GLY 34 HA3 0.02 0.12 0.31 -0.51 4.01 3.95 2cpsA19 ALA 35 H 0.01 0.21 -0.95 -0.55 8.40 7.12 2cpsA19 ALA 35 HA 0.01 0.02 0.41 -0.75 4.34 4.03 2cpsA19 ALA 35 HB3 0.00 0.02 0.07 -0.04 1.41 1.46 2cpsA19 THR 36 H 0.01 0.81 -0.14 -0.55 8.28 8.41 2cpsA19 THR 36 HA 0.01 0.02 0.52 -0.75 4.39 4.18 2cpsA19 THR 36 HB 0.01 0.09 0.24 -0.04 4.32 4.62 2cpsA19 THR 36 HG23 0.02 -0.03 -0.03 -0.04 1.22 1.14 2cpsA19 ILE 37 H 0.03 0.31 -0.16 -0.55 8.25 7.88 2cpsA19 ILE 37 HA 0.04 0.01 0.36 -0.75 4.18 3.84 2cpsA19 ILE 37 HB 0.04 0.25 0.13 -0.04 1.89 2.25 2cpsA19 ILE 37 HG12 0.03 0.03 0.05 -0.04 1.49 1.55 2cpsA19 ILE 37 HG13 0.03 -0.00 0.04 -0.04 1.21 1.23 2cpsA19 ILE 37 HG23 0.05 -0.01 0.02 -0.04 0.93 0.94 2cpsA19 ILE 37 HD13 0.03 -0.01 -0.02 -0.04 0.88 0.85 2cpsA19 GLY 38 H 0.04 0.26 -0.69 -0.55 8.43 7.50 2cpsA19 GLY 38 HA2 0.06 0.06 0.47 -0.51 4.01 4.09 2cpsA19 GLY 38 HA3 0.05 0.09 0.32 -0.51 4.01 3.95 2cpsA19 ILE 39 H 0.03 0.44 0.10 -0.55 8.25 8.27 2cpsA19 ILE 39 HA 0.06 0.03 0.42 -0.75 4.18 3.93 2cpsA19 ILE 39 HB 0.01 0.07 0.17 -0.04 1.89 2.10 2cpsA19 ILE 39 HG12 -0.07 -0.02 0.06 -0.04 1.49 1.42 2cpsA19 ILE 39 HG13 -0.02 -0.05 0.12 -0.04 1.21 1.23 2cpsA19 ILE 39 HG23 -0.02 -0.01 -0.00 -0.04 0.93 0.85 2cpsA19 ILE 39 HD13 -0.02 0.06 0.03 -0.04 0.88 0.92 2cpsA19 LYS 40 H 0.06 0.67 -0.19 -0.55 8.42 8.40 2cpsA19 LYS 40 HA 0.07 0.01 0.39 -0.75 4.32 4.03 2cpsA19 LYS 40 HB2 0.05 0.25 0.10 -0.04 1.87 2.23 2cpsA19 LYS 40 HB3 0.06 0.01 -0.05 -0.04 1.79 1.77 2cpsA19 LYS 40 HG2 0.03 -0.02 -0.02 -0.04 1.46 1.41 2cpsA19 LYS 40 HG3 0.04 -0.03 0.05 -0.04 1.46 1.48 2cpsA19 LYS 40 HD2 0.03 -0.02 -0.09 -0.04 1.69 1.57 2cpsA19 LYS 40 HD3 0.02 -0.02 -0.02 -0.04 1.68 1.62 2cpsA19 LYS 40 HE2 0.03 -0.02 -0.04 -0.04 2.99 2.92 2cpsA19 LYS 40 HE3 0.04 -0.02 0.01 -0.04 2.99 2.97 2cpsA19 LEU 41 H 0.11 0.45 -0.29 -0.55 8.37 8.09 2cpsA19 LEU 41 HA 0.16 -0.03 0.44 -0.75 4.35 4.17 2cpsA19 LEU 41 HB2 0.13 0.21 0.26 -0.04 1.64 2.20 2cpsA19 LEU 41 HB3 0.24 -0.08 0.04 -0.04 1.64 1.79 2cpsA19 LEU 41 HG 0.10 0.04 0.16 -0.04 1.64 1.90 2cpsA19 LEU 41 HD13 0.09 -0.01 0.01 -0.04 0.93 0.98 2cpsA19 LEU 41 HD23 0.14 -0.03 0.05 -0.04 0.89 1.01 2cpsA19 PHE 42 H 0.24 0.52 -0.21 -0.55 8.34 8.34 2cpsA19 PHE 42 HA 0.04 -0.02 0.35 -0.75 4.62 4.23 2cpsA19 PHE 42 HB2 0.01 0.04 0.13 -0.04 3.15 3.28 2cpsA19 PHE 42 HB3 0.02 0.14 0.09 -0.04 3.06 3.28 2cpsA19 PHE 42 HD2 -0.00 0.02 -0.13 -0.04 7.28 7.12 2cpsA19 PHE 42 HE2 -0.01 -0.01 -0.01 -0.04 7.38 7.31 2cpsA19 PHE 42 HZ -0.01 -0.01 0.00 -0.04 7.32 7.25 2cpsA19 LYS 43 H 0.22 0.40 -0.44 -0.55 8.42 8.04 2cpsA19 LYS 43 HA 0.19 0.05 0.47 -0.75 4.32 4.27 2cpsA19 LYS 43 HB2 0.10 0.16 0.19 -0.04 1.87 2.28 2cpsA19 LYS 43 HB3 0.08 -0.04 -0.02 -0.04 1.79 1.78 2cpsA19 LYS 43 HG2 0.17 0.02 0.00 -0.04 1.46 1.61 2cpsA19 LYS 43 HG3 0.08 -0.02 0.02 -0.04 1.46 1.49 2cpsA19 LYS 43 HD2 0.06 -0.03 -0.02 -0.04 1.69 1.66 2cpsA19 LYS 43 HD3 0.09 -0.00 -0.01 -0.04 1.68 1.72 2cpsA19 LYS 43 HE2 0.04 -0.03 -0.03 -0.04 2.99 2.93 2cpsA19 LYS 43 HE3 0.10 0.00 -0.05 -0.04 2.99 3.01 2cpsA19 LYS 44 H 0.10 0.42 0.05 -0.55 8.42 8.43 2cpsA19 LYS 44 HA 0.01 0.07 0.26 -0.75 4.32 3.91 2cpsA19 LYS 44 HB2 0.02 0.01 0.12 -0.04 1.87 1.98 2cpsA19 LYS 44 HB3 0.02 0.04 0.16 -0.04 1.79 1.97 2cpsA19 LYS 44 HG2 -0.07 0.05 -0.05 -0.04 1.46 1.35 2cpsA19 LYS 44 HG3 -0.07 -0.03 -0.01 -0.04 1.46 1.32 2cpsA19 LYS 44 HD2 -0.34 0.04 -0.57 -0.04 1.69 0.77 2cpsA19 LYS 44 HD3 -0.25 -0.02 -0.10 -0.04 1.68 1.27 2cpsA19 LYS 44 HE2 -0.20 0.05 0.02 -0.04 2.99 2.82 2cpsA19 LYS 44 HE3 -0.60 -0.03 -0.03 -0.04 2.99 2.29 2cpsA19 PHE 45 H 0.21 0.54 -0.15 -0.55 8.34 8.39 2cpsA19 PHE 45 HA -0.05 -0.01 0.37 -0.75 4.62 4.17 2cpsA19 PHE 45 HB2 -0.14 0.16 0.07 -0.04 3.15 3.19 2cpsA19 PHE 45 HB3 -0.14 -0.02 -0.05 -0.04 3.06 2.81 2cpsA19 PHE 45 HD2 -0.05 0.13 0.03 -0.04 7.28 7.34 2cpsA19 PHE 45 HE2 -0.03 -0.02 0.00 -0.04 7.38 7.29 2cpsA19 PHE 45 HZ -0.02 -0.03 -0.00 -0.04 7.32 7.23 2cpsA19 THR 46 H 0.07 0.34 -0.43 -0.55 8.28 7.71 2cpsA19 THR 46 HA 0.02 0.03 0.62 -0.75 4.39 4.31 2cpsA19 THR 46 HB 0.04 -0.10 0.15 -0.04 4.32 4.37 2cpsA19 THR 46 HG23 -0.12 0.02 0.04 -0.04 1.22 1.12 2cpsA19 SER 47 H 0.03 0.43 -0.35 -0.55 8.46 8.02 2cpsA19 SER 47 HA 0.01 0.09 0.80 -0.75 4.49 4.64 2cpsA19 SER 47 HB2 0.03 0.11 -0.11 -0.04 3.95 3.94 2cpsA19 SER 47 HB3 0.01 -0.07 0.14 -0.04 3.93 3.97 2cpsA19 LYS 48 H -0.02 0.19 -0.23 -0.55 8.42 7.81 2cpsA19 LYS 48 HA -0.07 -0.00 0.38 -0.75 4.32 3.87 2cpsA19 LYS 48 HB2 -0.04 0.03 0.16 -0.04 1.87 1.98 2cpsA19 LYS 48 HB3 -0.05 -0.02 0.02 -0.04 1.79 1.70 2cpsA19 LYS 48 HG2 -0.15 -0.08 0.02 -0.04 1.46 1.22 2cpsA19 LYS 48 HG3 -0.16 0.10 0.07 -0.04 1.46 1.43 2cpsA19 LYS 48 HD2 -0.07 0.07 0.10 -0.04 1.69 1.75 2cpsA19 LYS 48 HD3 -0.05 -0.01 0.06 -0.04 1.68 1.63 2cpsA19 LYS 48 HE2 -0.23 -0.03 0.01 -0.04 2.99 2.70 2cpsA19 LYS 48 HE3 -0.07 -0.03 0.02 -0.04 2.99 2.87 2cpsA19 ALA 49 H -0.02 0.19 -0.04 -0.55 8.40 7.98 2cpsA19 ALA 49 HA -0.01 0.05 0.24 -0.75 4.34 3.86 2cpsA19 ALA 49 HB3 -0.02 0.01 -0.09 -0.04 1.41 1.27 2cpsA19 SER 50 H -0.01 0.17 0.03 -0.55 8.46 8.10 2cpsA19 SER 50 HA -0.00 0.04 0.20 -0.75 4.49 3.97 2cpsA19 SER 50 HB2 -0.00 -0.01 0.05 -0.04 3.95 3.94 2cpsA19 SER 50 HB3 -0.01 -0.04 -0.23 -0.04 3.93 3.62