============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. TRP 6 1.040 34.950 8.018 54.814 -99.200 -91.000 TRP6 6 1.020 33.850 9.300 53.151 -99.200 -91.000 HIS 30 0.900 26.318 4.100 29.787 -99.200 -91.000 HIS 36 0.900 31.089 12.672 20.463 -99.200 -91.000 TRP 39 1.040 30.039 1.529 17.976 -99.200 -91.000 TRP6 39 1.020 29.420 1.078 20.211 -99.200 -91.000 PHE 40 1.000 24.934 3.414 23.360 -99.200 -91.000 TYR 43 0.840 22.163 -2.736 21.732 -99.200 -91.000 TRP 44 1.040 19.872 2.312 22.413 -99.200 -91.000 TRP6 44 1.020 20.048 4.475 23.261 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2fkwE1 ASN 2 HA -0.00 -0.03 0.17 -0.75 4.76 4.15 2fkwE1 ASN 2 HB2 -0.01 -0.00 0.13 -0.04 2.88 2.95 2fkwE1 ASN 2 HB3 -0.00 0.02 0.07 -0.04 2.79 2.84 2fkwE1 ASN 2 HD21 -0.01 0.02 -0.03 -0.04 7.03 6.96 2fkwE1 ASN 2 HD22 -0.01 0.01 -0.00 -0.04 7.74 7.70 2fkwE1 GLN 3 H -0.02 0.26 0.08 -0.55 8.47 8.24 2fkwE1 GLN 3 HA -0.06 0.17 0.73 -0.75 4.36 4.46 2fkwE1 GLN 3 HB2 -0.07 0.02 0.13 -0.04 2.15 2.18 2fkwE1 GLN 3 HB3 -0.12 -0.04 0.20 -0.04 2.02 2.02 2fkwE1 GLN 3 HG2 -0.03 0.05 -0.01 -0.04 2.40 2.36 2fkwE1 GLN 3 HG3 -0.06 0.01 0.02 -0.04 2.39 2.32 2fkwE1 GLN 3 HE21 -0.03 0.01 -0.07 -0.04 6.97 6.84 2fkwE1 GLN 3 HE22 -0.02 0.02 -0.10 -0.04 7.69 7.55 2fkwE1 GLY 4 H -0.01 0.26 -0.44 -0.55 8.43 7.69 2fkwE1 GLY 4 HA2 0.02 0.07 0.05 -0.51 4.01 3.65 2fkwE1 GLY 4 HA3 0.03 0.09 0.27 -0.51 4.01 3.89 2fkwE1 LYS 5 H -0.05 0.14 -0.39 -0.55 8.42 7.57 2fkwE1 LYS 5 HA 0.02 0.22 0.89 -0.75 4.32 4.70 2fkwE1 LYS 5 HB2 -0.03 0.03 0.02 -0.04 1.87 1.85 2fkwE1 LYS 5 HB3 -0.02 0.00 0.10 -0.04 1.79 1.83 2fkwE1 LYS 5 HG2 0.01 0.03 0.02 -0.04 1.46 1.48 2fkwE1 LYS 5 HG3 0.01 -0.01 -0.14 -0.04 1.46 1.28 2fkwE1 LYS 5 HD2 -0.01 0.01 -0.02 -0.04 1.69 1.63 2fkwE1 LYS 5 HD3 -0.00 0.02 -0.01 -0.04 1.68 1.65 2fkwE1 LYS 5 HE2 0.00 0.01 -0.03 -0.04 2.99 2.93 2fkwE1 LYS 5 HE3 0.00 0.02 -0.02 -0.04 2.99 2.95 2fkwE1 ILE 6 H -0.24 0.52 -0.08 -0.55 8.25 7.90 2fkwE1 ILE 6 HA -0.24 0.05 0.33 -0.75 4.18 3.57 2fkwE1 ILE 6 HB -0.40 0.13 0.19 -0.04 1.89 1.77 2fkwE1 ILE 6 HG12 -0.59 0.02 0.01 -0.04 1.49 0.89 2fkwE1 ILE 6 HG13 -0.68 -0.08 -0.05 -0.04 1.21 0.36 2fkwE1 ILE 6 HG23 -1.53 0.01 -0.03 -0.04 0.93 -0.66 2fkwE1 ILE 6 HD13 -0.23 0.00 0.07 -0.04 0.88 0.68 2fkwE1 TRP 7 H -0.24 0.17 -0.35 -0.55 7.97 7.00 2fkwE1 TRP 7 HA 0.00 0.26 0.53 -0.75 4.62 4.65 2fkwE1 TRP 7 HB2 0.00 0.05 0.04 -0.04 3.23 3.28 2fkwE1 TRP 7 HB3 0.00 0.00 0.21 -0.04 3.23 3.41 2fkwE1 TRP 7 HD1 0.00 0.10 0.02 -0.04 7.22 7.29 2fkwE1 TRP 7 HE1 0.00 0.02 -0.02 -0.04 10.20 10.17 2fkwE1 TRP 7 HE3 0.00 0.22 -0.18 -0.04 7.59 7.59 2fkwE1 TRP 7 HZ2 0.00 0.03 -0.05 -0.04 7.44 7.38 2fkwE1 TRP 7 HZ3 0.00 -0.12 -0.19 -0.04 7.13 6.78 2fkwE1 TRP 7 HH2 0.01 0.05 -0.22 -0.04 7.19 6.98 2fkwE1 THR 8 H 0.03 0.57 -0.44 -0.55 8.28 7.89 2fkwE1 THR 8 HA 0.08 0.13 0.83 -0.75 4.39 4.68 2fkwE1 THR 8 HB 0.03 -0.04 0.12 -0.04 4.32 4.39 2fkwE1 THR 8 HG23 0.05 -0.03 0.04 -0.04 1.22 1.24 2fkwE1 VAL 9 H -0.00 0.31 0.00 -0.55 8.24 8.00 2fkwE1 VAL 9 HA 0.02 0.22 1.00 -0.75 4.13 4.61 2fkwE1 VAL 9 HB -0.01 0.01 0.04 -0.04 2.12 2.11 2fkwE1 VAL 9 HG13 -0.05 0.03 0.00 -0.04 0.97 0.90 2fkwE1 VAL 9 HG23 -0.03 -0.02 -0.14 -0.04 0.95 0.72 2fkwE1 VAL 10 H -0.03 0.62 0.33 -0.55 8.24 8.62 2fkwE1 VAL 10 HA 0.06 0.15 0.92 -0.75 4.13 4.50 2fkwE1 VAL 10 HB -0.14 0.00 0.02 -0.04 2.12 1.96 2fkwE1 VAL 10 HG13 0.19 -0.02 -0.16 -0.04 0.97 0.94 2fkwE1 VAL 10 HG23 -0.08 0.01 -0.01 -0.04 0.95 0.82 2fkwE1 ASN 11 H 0.12 0.16 0.10 -0.55 8.53 8.36 2fkwE1 ASN 11 HA 0.15 0.29 0.60 -0.75 4.76 5.04 2fkwE1 ASN 11 HB2 0.07 0.14 0.07 -0.04 2.88 3.12 2fkwE1 ASN 11 HB3 0.08 -0.03 0.21 -0.04 2.79 3.01 2fkwE1 ASN 11 HD21 0.02 0.03 -0.01 -0.04 7.03 7.03 2fkwE1 ASN 11 HD22 0.03 0.07 0.02 -0.04 7.74 7.82 2fkwE1 PRO 12 HA -0.20 -0.04 0.38 -0.51 4.44 4.06 2fkwE1 PRO 12 HB2 -0.37 0.05 -0.02 -0.04 2.28 1.90 2fkwE1 PRO 12 HB3 -1.04 0.04 0.13 -0.04 2.02 1.11 2fkwE1 PRO 12 HG2 -0.08 0.02 0.13 -0.04 2.03 2.05 2fkwE1 PRO 12 HG3 -0.09 0.10 0.14 -0.04 2.03 2.15 2fkwE1 PRO 12 HD2 0.11 0.10 0.34 -0.04 3.68 4.19 2fkwE1 PRO 12 HD3 0.38 0.45 0.38 -0.04 3.65 4.82 2fkwE1 ALA 13 H -0.01 0.13 -0.36 -0.55 8.40 7.61 2fkwE1 ALA 13 HA -0.06 0.11 0.39 -0.75 4.34 4.02 2fkwE1 ALA 13 HB3 -0.02 0.02 0.05 -0.04 1.41 1.42 2fkwE1 ILE 14 H 0.05 0.29 -0.21 -0.55 8.25 7.83 2fkwE1 ILE 14 HA 0.03 0.19 0.89 -0.75 4.18 4.53 2fkwE1 ILE 14 HB 0.08 0.03 0.02 -0.04 1.89 1.97 2fkwE1 ILE 14 HG12 0.05 -0.10 0.06 -0.04 1.49 1.45 2fkwE1 ILE 14 HG13 0.05 0.00 0.06 -0.04 1.21 1.28 2fkwE1 ILE 14 HG23 0.04 -0.00 0.01 -0.04 0.93 0.93 2fkwE1 ILE 14 HD13 0.02 0.02 -0.07 -0.04 0.88 0.81 2fkwE1 GLY 15 H 0.15 0.52 0.11 -0.55 8.43 8.67 2fkwE1 GLY 15 HA2 0.19 0.05 0.24 -0.51 4.01 3.98 2fkwE1 GLY 15 HA3 0.52 0.04 0.20 -0.51 4.01 4.26 2fkwE1 ILE 16 H -0.07 0.53 -0.03 -0.55 8.25 8.13 2fkwE1 ILE 16 HA 0.05 0.02 0.45 -0.75 4.18 3.94 2fkwE1 ILE 16 HB -0.19 0.25 0.16 -0.04 1.89 2.07 2fkwE1 ILE 16 HG12 -0.26 -0.02 0.03 -0.04 1.49 1.20 2fkwE1 ILE 16 HG13 -0.89 -0.09 0.05 -0.04 1.21 0.24 2fkwE1 ILE 16 HG23 -0.09 -0.01 -0.13 -0.04 0.93 0.66 2fkwE1 ILE 16 HD13 -0.47 0.00 0.01 -0.04 0.88 0.38 2fkwE1 PRO 17 HA 0.00 0.02 0.54 -0.51 4.44 4.49 2fkwE1 PRO 17 HB2 0.01 0.09 0.04 -0.04 2.28 2.38 2fkwE1 PRO 17 HB3 0.00 -0.00 0.09 -0.04 2.02 2.07 2fkwE1 PRO 17 HG2 -0.01 0.27 0.12 -0.04 2.03 2.37 2fkwE1 PRO 17 HG3 -0.02 -0.02 0.07 -0.04 2.03 2.02 2fkwE1 PRO 17 HD2 -0.01 0.02 -0.48 -0.04 3.68 3.17 2fkwE1 PRO 17 HD3 -0.06 0.10 0.05 -0.04 3.65 3.69 2fkwE1 ALA 18 H 0.05 0.59 -0.27 -0.55 8.40 8.23 2fkwE1 ALA 18 HA 0.04 0.00 0.43 -0.75 4.34 4.05 2fkwE1 ALA 18 HB3 0.07 0.04 0.08 -0.04 1.41 1.56 2fkwE1 LEU 19 H 0.10 0.61 -0.05 -0.55 8.37 8.48 2fkwE1 LEU 19 HA 0.07 -0.00 0.47 -0.75 4.35 4.13 2fkwE1 LEU 19 HB2 0.17 0.05 0.16 -0.04 1.64 1.98 2fkwE1 LEU 19 HB3 0.10 0.11 0.22 -0.04 1.64 2.03 2fkwE1 LEU 19 HG 0.07 -0.03 -0.16 -0.04 1.64 1.48 2fkwE1 LEU 19 HD13 0.07 -0.01 0.03 -0.04 0.93 0.98 2fkwE1 LEU 19 HD23 0.14 -0.01 -0.01 -0.04 0.89 0.97 2fkwE1 LEU 20 H 0.04 0.66 -0.06 -0.55 8.37 8.46 2fkwE1 LEU 20 HA 0.03 -0.00 0.29 -0.75 4.35 3.92 2fkwE1 LEU 20 HB2 0.02 0.07 0.16 -0.04 1.64 1.85 2fkwE1 LEU 20 HB3 0.02 -0.04 0.04 -0.04 1.64 1.62 2fkwE1 LEU 20 HG 0.02 0.14 0.07 -0.04 1.64 1.82 2fkwE1 LEU 20 HD13 -0.01 -0.02 -0.04 -0.04 0.93 0.83 2fkwE1 LEU 20 HD23 0.02 -0.02 0.00 -0.04 0.89 0.85 2fkwE1 GLY 21 H 0.03 0.60 -0.19 -0.55 8.43 8.33 2fkwE1 GLY 21 HA2 0.02 0.00 0.45 -0.51 4.01 3.97 2fkwE1 GLY 21 HA3 0.02 0.10 0.34 -0.51 4.01 3.96 2fkwE1 SER 22 H 0.04 0.68 -0.04 -0.55 8.46 8.59 2fkwE1 SER 22 HA 0.03 -0.01 0.43 -0.75 4.49 4.19 2fkwE1 SER 22 HB2 0.04 0.13 0.20 -0.04 3.95 4.27 2fkwE1 SER 22 HB3 0.03 -0.07 -0.00 -0.04 3.93 3.85 2fkwE1 VAL 23 H 0.04 0.61 -0.14 -0.55 8.24 8.20 2fkwE1 VAL 23 HA 0.04 0.01 0.48 -0.75 4.13 3.91 2fkwE1 VAL 23 HB 0.04 0.14 0.16 -0.04 2.12 2.41 2fkwE1 VAL 23 HG13 0.04 -0.02 -0.07 -0.04 0.97 0.88 2fkwE1 VAL 23 HG23 0.04 0.03 0.05 -0.04 0.95 1.03 2fkwE1 THR 24 H 0.03 0.52 -0.13 -0.55 8.28 8.16 2fkwE1 THR 24 HA 0.04 -0.00 0.47 -0.75 4.39 4.15 2fkwE1 THR 24 HB 0.03 0.15 0.22 -0.04 4.32 4.67 2fkwE1 THR 24 HG23 0.02 -0.02 -0.02 -0.04 1.22 1.16 2fkwE1 VAL 25 H 0.03 0.62 -0.05 -0.55 8.24 8.29 2fkwE1 VAL 25 HA 0.04 -0.01 0.39 -0.75 4.13 3.79 2fkwE1 VAL 25 HB 0.03 0.12 0.19 -0.04 2.12 2.42 2fkwE1 VAL 25 HG13 0.03 -0.02 -0.13 -0.04 0.97 0.81 2fkwE1 VAL 25 HG23 0.02 0.03 0.04 -0.04 0.95 1.01 2fkwE1 ILE 26 H 0.04 0.62 -0.16 -0.55 8.25 8.20 2fkwE1 ILE 26 HA 0.04 -0.01 0.53 -0.75 4.18 3.99 2fkwE1 ILE 26 HB 0.04 0.16 0.23 -0.04 1.89 2.28 2fkwE1 ILE 26 HG12 0.03 -0.06 0.05 -0.04 1.49 1.46 2fkwE1 ILE 26 HG13 0.03 0.06 0.09 -0.04 1.21 1.35 2fkwE1 ILE 26 HG23 0.04 -0.02 -0.11 -0.04 0.93 0.79 2fkwE1 ILE 26 HD13 0.03 -0.02 -0.05 -0.04 0.88 0.79 2fkwE1 ALA 27 H 0.07 0.63 -0.03 -0.55 8.40 8.52 2fkwE1 ALA 27 HA 0.13 -0.03 0.45 -0.75 4.34 4.14 2fkwE1 ALA 27 HB3 0.12 0.03 0.14 -0.04 1.41 1.66 2fkwE1 ILE 28 H 0.09 0.71 -0.08 -0.55 8.25 8.42 2fkwE1 ILE 28 HA 0.11 -0.03 0.42 -0.75 4.18 3.93 2fkwE1 ILE 28 HB 0.06 0.16 0.21 -0.04 1.89 2.27 2fkwE1 ILE 28 HG12 0.02 -0.05 0.05 -0.04 1.49 1.47 2fkwE1 ILE 28 HG13 0.04 0.04 0.09 -0.04 1.21 1.34 2fkwE1 ILE 28 HG23 0.06 -0.02 -0.13 -0.04 0.93 0.79 2fkwE1 ILE 28 HD13 0.03 -0.02 -0.05 -0.04 0.88 0.80 2fkwE1 LEU 29 H 0.08 0.62 -0.12 -0.55 8.37 8.40 2fkwE1 LEU 29 HA 0.06 -0.03 0.35 -0.75 4.35 3.99 2fkwE1 LEU 29 HB2 0.05 0.11 0.23 -0.04 1.64 1.98 2fkwE1 LEU 29 HB3 0.04 -0.07 0.06 -0.04 1.64 1.63 2fkwE1 LEU 29 HG 0.04 0.17 0.11 -0.04 1.64 1.92 2fkwE1 LEU 29 HD13 0.03 -0.03 -0.03 -0.04 0.93 0.86 2fkwE1 LEU 29 HD23 0.03 -0.02 0.01 -0.04 0.89 0.87 2fkwE1 VAL 30 H 0.09 0.65 -0.07 -0.55 8.24 8.35 2fkwE1 VAL 30 HA 0.03 -0.00 0.41 -0.75 4.13 3.81 2fkwE1 VAL 30 HB 0.04 0.12 0.16 -0.04 2.12 2.40 2fkwE1 VAL 30 HG13 -0.05 -0.02 -0.09 -0.04 0.97 0.77 2fkwE1 VAL 30 HG23 0.02 0.03 0.04 -0.04 0.95 1.00 2fkwE1 HIS 31 H 0.23 0.61 -0.04 -0.55 8.41 8.66 2fkwE1 HIS 31 HA 0.19 -0.03 0.52 -0.75 4.63 4.56 2fkwE1 HIS 31 HB2 0.13 0.17 0.24 -0.04 3.26 3.75 2fkwE1 HIS 31 HB3 0.22 -0.04 0.02 -0.04 3.20 3.35 2fkwE1 HIS 31 HD2 0.38 -0.02 0.01 -0.04 6.97 7.30 2fkwE1 HIS 31 HE1 0.08 -0.04 -0.01 -0.04 7.75 7.74 2fkwE1 LEU 32 H 0.16 0.68 -0.01 -0.55 8.37 8.64 2fkwE1 LEU 32 HA 0.01 -0.01 0.33 -0.75 4.35 3.93 2fkwE1 LEU 32 HB2 0.06 0.09 0.14 -0.04 1.64 1.88 2fkwE1 LEU 32 HB3 0.03 -0.04 0.02 -0.04 1.64 1.61 2fkwE1 LEU 32 HG 0.10 0.13 0.09 -0.04 1.64 1.93 2fkwE1 LEU 32 HD13 0.05 -0.02 -0.04 -0.04 0.93 0.88 2fkwE1 LEU 32 HD23 0.06 -0.02 -0.02 -0.04 0.89 0.87 2fkwE1 ALA 33 H 0.07 0.60 -0.16 -0.55 8.40 8.36 2fkwE1 ALA 33 HA 0.14 0.01 0.43 -0.75 4.34 4.16 2fkwE1 ALA 33 HB3 0.05 0.02 0.14 -0.04 1.41 1.58 2fkwE1 ILE 34 H 0.04 0.56 -0.05 -0.55 8.25 8.25 2fkwE1 ILE 34 HA -0.04 -0.00 0.38 -0.75 4.18 3.76 2fkwE1 ILE 34 HB 0.05 0.11 0.18 -0.04 1.89 2.19 2fkwE1 ILE 34 HG12 -0.03 -0.06 0.04 -0.04 1.49 1.40 2fkwE1 ILE 34 HG13 -0.02 0.10 0.13 -0.04 1.21 1.39 2fkwE1 ILE 34 HG23 -0.29 -0.03 -0.04 -0.04 0.93 0.53 2fkwE1 ILE 34 HD13 -0.06 -0.02 -0.02 -0.04 0.88 0.74 2fkwE1 LEU 35 H -0.02 0.64 -0.15 -0.55 8.37 8.29 2fkwE1 LEU 35 HA -0.48 -0.09 0.40 -0.75 4.35 3.43 2fkwE1 LEU 35 HB2 -0.47 0.07 0.08 -0.04 1.64 1.29 2fkwE1 LEU 35 HB3 -0.22 0.18 0.14 -0.04 1.64 1.70 2fkwE1 LEU 35 HG -0.41 0.02 -0.10 -0.04 1.64 1.10 2fkwE1 LEU 35 HD13 -1.79 -0.03 -0.06 -0.04 0.93 -0.99 2fkwE1 LEU 35 HD23 -0.17 -0.01 -0.04 -0.04 0.89 0.62 2fkwE1 SER 36 H -0.12 0.48 -0.24 -0.55 8.46 8.04 2fkwE1 SER 36 HA -0.22 0.06 0.58 -0.75 4.49 4.15 2fkwE1 SER 36 HB2 -0.27 0.07 0.11 -0.04 3.95 3.82 2fkwE1 SER 36 HB3 -0.32 -0.10 0.12 -0.04 3.93 3.60 2fkwE1 HIS 37 H -0.10 0.29 -0.27 -0.55 8.41 7.79 2fkwE1 HIS 37 HA -0.09 0.17 0.98 -0.75 4.63 4.94 2fkwE1 HIS 37 HB2 -0.09 0.06 0.07 -0.04 3.26 3.26 2fkwE1 HIS 37 HB3 -0.07 -0.10 0.19 -0.04 3.20 3.18 2fkwE1 HIS 37 HD2 -0.04 -0.04 0.04 -0.04 6.97 6.89 2fkwE1 HIS 37 HE1 -0.03 -0.05 -0.02 -0.04 7.75 7.62 2fkwE1 THR 38 H -0.23 0.40 -0.04 -0.55 8.28 7.86 2fkwE1 THR 38 HA -0.16 0.16 0.79 -0.75 4.39 4.42 2fkwE1 THR 38 HB -1.04 -0.26 0.19 -0.04 4.32 3.17 2fkwE1 THR 38 HG23 -0.47 0.03 -0.03 -0.04 1.22 0.70 2fkwE1 THR 39 H -0.07 0.13 0.19 -0.55 8.28 7.98 2fkwE1 THR 39 HA -0.07 0.28 0.92 -0.75 4.39 4.77 2fkwE1 THR 39 HB 0.03 0.02 0.09 -0.04 4.32 4.43 2fkwE1 THR 39 HG23 -0.01 0.02 -0.02 -0.04 1.22 1.18 2fkwE1 TRP 40 H -0.11 0.04 0.08 -0.55 7.97 7.43 2fkwE1 TRP 40 HA 0.03 0.13 0.39 -0.75 4.62 4.42 2fkwE1 TRP 40 HB2 -0.01 0.05 0.06 -0.04 3.23 3.30 2fkwE1 TRP 40 HB3 -0.00 0.01 0.08 -0.04 3.23 3.29 2fkwE1 TRP 40 HD1 -0.01 -0.01 0.08 -0.04 7.22 7.24 2fkwE1 TRP 40 HE1 -0.03 0.04 0.03 -0.04 10.20 10.19 2fkwE1 TRP 40 HE3 -0.09 -0.00 -0.65 -0.04 7.59 6.81 2fkwE1 TRP 40 HZ2 -0.09 0.01 -0.01 -0.04 7.44 7.31 2fkwE1 TRP 40 HZ3 -0.51 0.01 -0.06 -0.04 7.13 6.53 2fkwE1 TRP 40 HH2 -0.28 0.01 -0.03 -0.04 7.19 6.85 2fkwE1 PHE 41 H -0.51 0.11 -0.20 -0.55 8.34 7.18 2fkwE1 PHE 41 HA 0.04 0.08 0.51 -0.75 4.62 4.50 2fkwE1 PHE 41 HB2 -1.19 -0.04 -0.01 -0.04 3.15 1.87 2fkwE1 PHE 41 HB3 -0.60 0.19 0.03 -0.04 3.06 2.62 2fkwE1 PHE 41 HD2 -0.40 -0.04 -0.05 -0.04 7.28 6.74 2fkwE1 PHE 41 HE2 0.01 0.01 0.01 -0.04 7.38 7.37 2fkwE1 PHE 41 HZ 0.32 -0.02 -0.02 -0.04 7.32 7.57 2fkwE1 PRO 42 HA -0.31 0.04 0.47 -0.51 4.44 4.13 2fkwE1 PRO 42 HB2 -0.06 0.06 0.09 -0.04 2.28 2.33 2fkwE1 PRO 42 HB3 -0.09 0.00 0.12 -0.04 2.02 2.00 2fkwE1 PRO 42 HG2 -0.17 0.15 0.18 -0.04 2.03 2.14 2fkwE1 PRO 42 HG3 -0.32 0.08 0.13 -0.04 2.03 1.88 2fkwE1 PRO 42 HD2 -0.16 -0.03 -0.50 -0.04 3.68 2.95 2fkwE1 PRO 42 HD3 -0.33 0.11 0.06 -0.04 3.65 3.45 2fkwE1 ALA 43 H 0.08 0.35 -0.31 -0.55 8.40 7.97 2fkwE1 ALA 43 HA 0.10 0.03 0.27 -0.75 4.34 3.98 2fkwE1 ALA 43 HB3 0.14 0.02 0.09 -0.04 1.41 1.62 2fkwE1 TYR 44 H 0.32 0.39 -0.31 -0.55 8.29 8.14 2fkwE1 TYR 44 HA 0.16 0.00 0.57 -0.75 4.56 4.54 2fkwE1 TYR 44 HB2 0.23 0.02 0.18 -0.04 3.06 3.45 2fkwE1 TYR 44 HB3 0.18 0.23 0.18 -0.04 2.98 3.53 2fkwE1 TYR 44 HD2 0.27 0.01 0.03 -0.04 7.15 7.41 2fkwE1 TYR 44 HE2 0.23 -0.03 -0.01 -0.04 6.85 7.01 2fkwE1 TRP 45 H 0.22 0.33 -0.13 -0.55 7.97 7.84 2fkwE1 TRP 45 HA -0.17 0.02 0.55 -0.75 4.62 4.26 2fkwE1 TRP 45 HB2 0.01 0.13 0.13 -0.04 3.23 3.45 2fkwE1 TRP 45 HB3 -0.03 -0.05 -0.01 -0.04 3.23 3.10 2fkwE1 TRP 45 HD1 -0.08 -0.01 -0.14 -0.04 7.22 6.95 2fkwE1 TRP 45 HE1 0.40 -0.04 -0.03 -0.04 10.20 10.50 2fkwE1 TRP 45 HE3 -0.09 0.02 -0.00 -0.04 7.59 7.47 2fkwE1 TRP 45 HZ2 0.12 -0.03 -0.03 -0.04 7.44 7.46 2fkwE1 TRP 45 HZ3 -0.15 -0.01 -0.02 -0.04 7.13 6.90 2fkwE1 TRP 45 HH2 -0.16 -0.02 -0.04 -0.04 7.19 6.92 2fkwE1 GLN 46 H 0.19 0.40 -0.12 -0.55 8.47 8.40 2fkwE1 GLN 46 HA 0.10 -0.02 0.41 -0.75 4.36 4.09 2fkwE1 GLN 46 HB2 0.10 -0.02 0.03 -0.04 2.15 2.21 2fkwE1 GLN 46 HB3 0.10 0.06 0.11 -0.04 2.02 2.25 2fkwE1 GLN 46 HG2 0.05 -0.07 -0.03 -0.04 2.40 2.31 2fkwE1 GLN 46 HG3 0.05 0.09 -0.14 -0.04 2.39 2.36 2fkwE1 GLN 46 HE21 0.03 -0.04 0.00 -0.04 6.97 6.91 2fkwE1 GLN 46 HE22 0.03 -0.01 -0.02 -0.04 7.69 7.65 2fkwE1 GLY 47 H 0.10 0.33 -0.35 -0.55 8.43 7.97 2fkwE1 GLY 47 HA2 0.07 0.03 0.28 -0.51 4.01 3.88 2fkwE1 GLY 47 HA3 0.04 0.01 0.36 -0.51 4.01 3.90 2fkwE1 GLY 48 H 0.03 0.10 0.11 -0.55 8.43 8.12 2fkwE1 GLY 48 HA2 0.03 -0.03 0.35 -0.51 4.01 3.84 2fkwE1 GLY 48 HA3 0.03 0.15 0.23 -0.51 4.01 3.91 2fkwE1 VAL 49 H 0.05 0.18 -0.58 -0.55 8.24 7.35 2fkwE1 VAL 49 HA 0.03 0.02 0.42 -0.75 4.13 3.85 2fkwE1 VAL 49 HB 0.04 0.05 0.06 -0.04 2.12 2.23 2fkwE1 VAL 49 HG13 0.05 0.01 -0.03 -0.04 0.97 0.95 2fkwE1 VAL 49 HG23 0.07 0.02 0.01 -0.04 0.95 1.00 2fkwE1 LYS 50 H 0.02 0.22 0.19 -0.55 8.42 8.30 2fkwE1 LYS 50 HA 0.02 0.10 0.30 -0.75 4.32 3.99 2fkwE1 LYS 50 HB2 0.02 0.00 0.20 -0.04 1.87 2.05 2fkwE1 LYS 50 HB3 0.02 -0.08 0.14 -0.04 1.79 1.83 2fkwE1 LYS 50 HG2 0.02 -0.01 -0.16 -0.04 1.46 1.27 2fkwE1 LYS 50 HG3 0.02 0.09 0.02 -0.04 1.46 1.54 2fkwE1 LYS 50 HD2 0.01 0.01 -0.01 -0.04 1.69 1.66 2fkwE1 LYS 50 HD3 0.01 -0.04 0.02 -0.04 1.68 1.63 2fkwE1 LYS 50 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.93 2fkwE1 LYS 50 HE3 0.02 -0.01 -0.04 -0.04 2.99 2.92 2fkwE1 LYS 51 H 0.01 0.02 0.09 -0.55 8.42 7.99 2fkwE1 LYS 51 HA 0.01 -0.17 0.45 -0.75 4.32 3.86 2fkwE1 LYS 51 HB2 0.01 0.00 0.03 -0.04 1.87 1.87 2fkwE1 LYS 51 HB3 0.01 0.23 -0.03 -0.04 1.79 1.96 2fkwE1 LYS 51 HG2 0.01 -0.05 0.02 -0.04 1.46 1.40 2fkwE1 LYS 51 HG3 0.01 -0.05 0.04 -0.04 1.46 1.43 2fkwE1 LYS 51 HD2 0.01 0.00 -0.02 -0.04 1.69 1.64 2fkwE1 LYS 51 HD3 0.01 0.08 -0.08 -0.04 1.68 1.65 2fkwE1 LYS 51 HE2 0.01 -0.03 -0.02 -0.04 2.99 2.91 2fkwE1 LYS 51 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.94 2fkwE1 ALA 52 H 0.01 -0.08 0.15 -0.55 8.40 7.93 2fkwE1 ALA 52 HA 0.01 0.07 0.37 -0.75 4.34 4.03 2fkwE1 ALA 52 HB3 0.01 0.07 -0.04 -0.04 1.41 1.41 2fkwE1 ALA 53 H 0.01 -0.14 0.11 -0.55 8.40 7.82 2fkwE1 ALA 53 HA 0.01 0.24 0.58 -0.75 4.34 4.41 2fkwE1 ALA 53 HB3 0.01 0.02 0.08 -0.04 1.41 1.48