============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. PHE 1 1.000 27.416 3.213 22.536 -99.200 -91.000 TYR 12 0.840 34.425 0.355 10.499 -99.200 -91.000 HIS 29 0.900 31.377 2.849 19.330 -99.200 -91.000 PHE 33 1.000 36.183 -5.955 31.433 -99.200 -91.000 TYR 39 0.840 26.136 -10.509 37.085 -99.200 -91.000 TYR 42 0.840 27.349 -17.105 37.322 -99.200 -91.000 TRP 46 1.040 28.314 -18.009 25.391 -99.200 -91.000 TRP6 46 1.020 29.536 -16.027 24.978 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hayC1 PHE 3 HA 0.01 -0.13 0.24 -0.75 4.62 3.98 3hayC1 PHE 3 HB2 0.04 0.02 0.01 -0.04 3.15 3.18 3hayC1 PHE 3 HB3 0.13 -0.05 -0.00 -0.04 3.06 3.09 3hayC1 PHE 3 HD2 -0.27 -0.03 0.04 -0.04 7.28 6.99 3hayC1 PHE 3 HE2 -0.19 -0.00 0.01 -0.04 7.38 7.15 3hayC1 PHE 3 HZ -0.08 -0.00 0.00 -0.04 7.32 7.20 3hayC1 ARG 4 H 0.23 -0.13 0.17 -0.55 8.46 8.18 3hayC1 ARG 4 HA 0.12 0.24 0.80 -0.75 4.34 4.74 3hayC1 ARG 4 HB2 0.06 0.01 0.09 -0.04 1.90 2.02 3hayC1 ARG 4 HB3 0.06 0.09 -0.09 -0.04 1.80 1.82 3hayC1 ARG 4 HG2 0.08 -0.08 0.05 -0.04 1.67 1.67 3hayC1 ARG 4 HG3 0.06 -0.01 -0.06 -0.04 1.67 1.63 3hayC1 ARG 4 HD2 0.02 0.03 -0.06 -0.04 3.22 3.16 3hayC1 ARG 4 HD3 0.03 -0.03 -0.02 -0.04 3.22 3.15 3hayC1 ILE 5 H 0.21 -0.09 0.19 -0.55 8.25 8.00 3hayC1 ILE 5 HA 0.08 0.16 0.61 -0.75 4.18 4.28 3hayC1 ILE 5 HB 0.05 -0.07 0.21 -0.04 1.89 2.04 3hayC1 ILE 5 HG12 0.03 0.06 0.06 -0.04 1.49 1.60 3hayC1 ILE 5 HG13 0.12 -0.10 0.11 -0.04 1.21 1.30 3hayC1 ILE 5 HG23 -0.03 0.01 -0.06 -0.04 0.93 0.80 3hayC1 ILE 5 HD13 0.05 0.01 0.04 -0.04 0.88 0.94 3hayC1 ARG 6 H 0.10 0.43 0.39 -0.55 8.46 8.83 3hayC1 ARG 6 HA 0.07 0.04 0.93 -0.75 4.34 4.63 3hayC1 ARG 6 HB2 0.06 -0.00 -0.13 -0.04 1.90 1.79 3hayC1 ARG 6 HB3 0.04 -0.02 -0.11 -0.04 1.80 1.67 3hayC1 ARG 6 HG2 0.06 -0.11 -0.45 -0.04 1.67 1.13 3hayC1 ARG 6 HG3 0.07 0.17 -0.34 -0.04 1.67 1.53 3hayC1 ARG 6 HD2 0.04 0.24 -0.22 -0.04 3.22 3.24 3hayC1 ARG 6 HD3 0.03 -0.04 -0.33 -0.04 3.22 2.84 3hayC1 LYS 7 H 0.01 0.81 0.29 -0.55 8.42 8.98 3hayC1 LYS 7 HA -0.13 0.18 0.78 -0.75 4.32 4.39 3hayC1 LYS 7 HB2 -0.03 -0.02 -0.31 -0.04 1.87 1.47 3hayC1 LYS 7 HB3 -0.08 0.07 -0.14 -0.04 1.79 1.60 3hayC1 LYS 7 HG2 -0.29 0.01 -0.06 -0.04 1.46 1.08 3hayC1 LYS 7 HG3 -0.93 -0.04 -0.17 -0.04 1.46 0.27 3hayC1 LYS 7 HD2 -0.13 -0.00 -0.10 -0.04 1.69 1.41 3hayC1 LYS 7 HD3 -0.11 0.05 -0.12 -0.04 1.68 1.45 3hayC1 LYS 7 HE2 -0.21 -0.03 -0.05 -0.04 2.99 2.65 3hayC1 LYS 7 HE3 -0.43 -0.00 -0.09 -0.04 2.99 2.42 3hayC1 CYS 8 H -0.15 0.26 0.24 -0.55 8.50 8.31 3hayC1 CYS 8 HA -0.04 0.26 0.72 -0.75 4.58 4.76 3hayC1 CYS 8 HB2 -0.05 0.14 0.18 -0.04 2.97 3.19 3hayC1 CYS 8 HB3 -0.08 -0.45 0.32 -0.04 2.97 2.72 3hayC1 PRO 9 HA -0.04 0.19 0.64 -0.51 4.44 4.72 3hayC1 PRO 9 HB2 -0.01 0.04 0.22 -0.04 2.28 2.49 3hayC1 PRO 9 HB3 -0.01 0.07 0.07 -0.04 2.02 2.11 3hayC1 PRO 9 HG2 -0.01 -0.01 0.06 -0.04 2.03 2.04 3hayC1 PRO 9 HG3 -0.01 0.09 0.09 -0.04 2.03 2.16 3hayC1 PRO 9 HD2 -0.02 -0.02 0.14 -0.04 3.68 3.74 3hayC1 PRO 9 HD3 -0.02 0.23 0.37 -0.04 3.65 4.19 3hayC1 LYS 10 H -0.04 -0.13 -0.52 -0.55 8.42 7.17 3hayC1 LYS 10 HA -0.02 0.22 0.73 -0.75 4.32 4.50 3hayC1 LYS 10 HB2 -0.02 0.13 -0.29 -0.04 1.87 1.66 3hayC1 LYS 10 HB3 -0.02 -0.17 -0.05 -0.04 1.79 1.50 3hayC1 LYS 10 HG2 -0.02 0.01 -0.24 -0.04 1.46 1.17 3hayC1 LYS 10 HG3 -0.01 0.07 0.01 -0.04 1.46 1.49 3hayC1 LYS 10 HD2 -0.01 0.05 -0.06 -0.04 1.69 1.63 3hayC1 LYS 10 HD3 -0.01 -0.13 -0.08 -0.04 1.68 1.41 3hayC1 LYS 10 HE2 -0.01 0.03 -0.09 -0.04 2.99 2.88 3hayC1 LYS 10 HE3 -0.01 -0.03 -0.08 -0.04 2.99 2.82 3hayC1 CYS 11 H -0.04 -0.16 0.09 -0.55 8.50 7.84 3hayC1 CYS 11 HA -0.03 0.31 0.90 -0.75 4.58 5.01 3hayC1 CYS 11 HB2 -0.03 0.09 0.01 -0.04 2.97 3.00 3hayC1 CYS 11 HB3 -0.02 0.03 -0.02 -0.04 2.97 2.91 3hayC1 GLY 12 H -0.09 -0.16 0.19 -0.55 8.43 7.83 3hayC1 GLY 12 HA2 -0.17 0.12 0.30 -0.51 4.01 3.75 3hayC1 GLY 12 HA3 -0.10 0.25 0.81 -0.51 4.01 4.46 3hayC1 ARG 13 H -0.14 -0.11 0.23 -0.55 8.46 7.89 3hayC1 ARG 13 HA -0.10 0.25 0.96 -0.75 4.34 4.70 3hayC1 ARG 13 HB2 -0.04 0.04 -0.07 -0.04 1.90 1.79 3hayC1 ARG 13 HB3 -0.05 -0.15 0.10 -0.04 1.80 1.65 3hayC1 ARG 13 HG2 -0.00 -0.09 -0.07 -0.04 1.67 1.47 3hayC1 ARG 13 HG3 0.01 0.19 -0.26 -0.04 1.67 1.57 3hayC1 ARG 13 HD2 0.02 0.03 0.10 -0.04 3.22 3.32 3hayC1 ARG 13 HD3 0.01 -0.02 -0.01 -0.04 3.22 3.16 3hayC1 TYR 14 H 0.07 0.18 0.20 -0.55 8.29 8.19 3hayC1 TYR 14 HA -0.01 0.29 0.94 -0.75 4.56 5.03 3hayC1 TYR 14 HB2 -0.00 -0.05 0.16 -0.04 3.06 3.12 3hayC1 TYR 14 HB3 -0.01 0.06 0.10 -0.04 2.98 3.09 3hayC1 TYR 14 HD2 -0.02 0.12 0.03 -0.04 7.15 7.23 3hayC1 TYR 14 HE2 -0.04 0.01 -0.06 -0.04 6.85 6.73 3hayC1 THR 15 H 0.12 0.44 0.19 -0.55 8.28 8.48 3hayC1 THR 15 HA 0.06 0.14 0.64 -0.75 4.39 4.48 3hayC1 THR 15 HB 0.03 0.06 -0.26 -0.04 4.32 4.11 3hayC1 THR 15 HG23 0.02 0.05 -0.27 -0.04 1.22 0.99 3hayC1 LEU 16 H 0.04 -0.03 0.20 -0.55 8.37 8.04 3hayC1 LEU 16 HA 0.05 0.31 0.93 -0.75 4.35 4.89 3hayC1 LEU 16 HB2 0.03 -0.03 0.03 -0.04 1.64 1.62 3hayC1 LEU 16 HB3 0.03 0.05 0.12 -0.04 1.64 1.80 3hayC1 LEU 16 HG 0.03 -0.08 -0.13 -0.04 1.64 1.42 3hayC1 LEU 16 HD13 0.02 0.00 -0.02 -0.04 0.93 0.89 3hayC1 LEU 16 HD23 0.04 0.06 -0.16 -0.04 0.89 0.79 3hayC1 LYS 17 H 0.03 -0.15 0.13 -0.55 8.42 7.87 3hayC1 LYS 17 HA 0.02 0.12 0.42 -0.75 4.32 4.13 3hayC1 LYS 17 HB2 0.02 0.10 0.08 -0.04 1.87 2.03 3hayC1 LYS 17 HB3 0.01 -0.16 0.19 -0.04 1.79 1.79 3hayC1 LYS 17 HG2 0.02 -0.08 0.06 -0.04 1.46 1.42 3hayC1 LYS 17 HG3 0.01 0.04 0.07 -0.04 1.46 1.54 3hayC1 LYS 17 HD2 0.01 -0.03 0.07 -0.04 1.69 1.70 3hayC1 LYS 17 HD3 0.01 0.03 0.03 -0.04 1.68 1.72 3hayC1 LYS 17 HE2 0.01 0.02 0.02 -0.04 2.99 3.00 3hayC1 LYS 17 HE3 0.01 0.02 0.01 -0.04 2.99 2.99 3hayC1 GLU 18 H 0.02 0.04 0.17 -0.55 8.60 8.27 3hayC1 GLU 18 HA 0.02 0.25 0.80 -0.75 4.29 4.60 3hayC1 GLU 18 HB2 0.01 -0.06 0.14 -0.04 2.09 2.14 3hayC1 GLU 18 HB3 0.01 0.01 0.01 -0.04 1.99 1.98 3hayC1 GLU 18 HG2 0.02 0.10 0.00 -0.04 2.34 2.42 3hayC1 GLU 18 HG3 0.02 -0.01 -0.01 -0.04 2.34 2.30 3hayC1 VAL 19 H 0.01 -0.01 0.08 -0.55 8.24 7.78 3hayC1 VAL 19 HA 0.01 0.25 0.81 -0.75 4.13 4.44 3hayC1 VAL 19 HB 0.00 0.10 -0.15 -0.04 2.12 2.03 3hayC1 VAL 19 HG13 0.01 0.01 -0.09 -0.04 0.97 0.85 3hayC1 VAL 19 HG23 0.01 -0.03 -0.03 -0.04 0.95 0.86 3hayC1 CYS 20 H 0.00 0.84 0.14 -0.55 8.50 8.93 3hayC1 CYS 20 HA -0.00 0.14 0.44 -0.75 4.58 4.41 3hayC1 CYS 20 HB2 -0.01 0.18 0.06 -0.04 2.97 3.16 3hayC1 CYS 20 HB3 -0.01 -0.42 0.31 -0.04 2.97 2.81 3hayC1 PRO 21 HA 0.01 0.12 0.24 -0.51 4.44 4.30 3hayC1 PRO 21 HB2 0.01 0.05 0.06 -0.04 2.28 2.36 3hayC1 PRO 21 HB3 0.01 0.01 0.09 -0.04 2.02 2.10 3hayC1 PRO 21 HG2 0.01 0.03 -0.05 -0.04 2.03 1.98 3hayC1 PRO 21 HG3 0.01 -0.01 0.06 -0.04 2.03 2.05 3hayC1 PRO 21 HD2 0.00 -0.01 0.13 -0.04 3.68 3.76 3hayC1 PRO 21 HD3 0.01 0.31 0.23 -0.04 3.65 4.16 3hayC1 VAL 22 H -0.00 -0.19 -0.85 -0.55 8.24 6.65 3hayC1 VAL 22 HA 0.00 0.24 0.75 -0.75 4.13 4.37 3hayC1 VAL 22 HB -0.01 -0.24 0.13 -0.04 2.12 1.95 3hayC1 VAL 22 HG13 -0.00 0.03 -0.05 -0.04 0.97 0.91 3hayC1 VAL 22 HG23 0.00 0.01 -0.12 -0.04 0.95 0.81 3hayC1 CYS 23 H -0.01 -0.03 0.05 -0.55 8.50 7.96 3hayC1 CYS 23 HA -0.00 0.17 0.38 -0.75 4.58 4.37 3hayC1 CYS 23 HB2 -0.01 0.10 0.02 -0.04 2.97 3.04 3hayC1 CYS 23 HB3 -0.01 -0.01 0.07 -0.04 2.97 2.98 3hayC1 GLY 24 H -0.00 -0.16 0.00 -0.55 8.43 7.72 3hayC1 GLY 24 HA2 -0.00 0.18 0.23 -0.51 4.01 3.91 3hayC1 GLY 24 HA3 -0.00 0.22 0.76 -0.51 4.01 4.48 3hayC1 GLU 25 H -0.01 -0.15 0.12 -0.55 8.60 8.02 3hayC1 GLU 25 HA -0.00 0.23 0.71 -0.75 4.29 4.47 3hayC1 GLU 25 HB2 -0.01 -0.05 0.01 -0.04 2.09 2.00 3hayC1 GLU 25 HB3 -0.01 -0.02 -0.01 -0.04 1.99 1.90 3hayC1 GLU 25 HG2 -0.01 0.06 0.01 -0.04 2.34 2.36 3hayC1 GLU 25 HG3 -0.00 -0.15 0.18 -0.04 2.34 2.32 3hayC1 LYS 26 H 0.00 0.14 0.16 -0.55 8.42 8.17 3hayC1 LYS 26 HA 0.00 0.12 0.70 -0.75 4.32 4.39 3hayC1 LYS 26 HB2 0.00 0.03 0.00 -0.04 1.87 1.86 3hayC1 LYS 26 HB3 0.01 0.06 0.09 -0.04 1.79 1.90 3hayC1 LYS 26 HG2 0.00 -0.10 0.17 -0.04 1.46 1.49 3hayC1 LYS 26 HG3 0.01 0.03 0.05 -0.04 1.46 1.51 3hayC1 LYS 26 HD2 0.01 0.03 0.01 -0.04 1.69 1.69 3hayC1 LYS 26 HD3 0.00 -0.01 -0.04 -0.04 1.68 1.59 3hayC1 LYS 26 HE2 0.00 -0.00 0.03 -0.04 2.99 2.98 3hayC1 LYS 26 HE3 0.00 0.01 0.02 -0.04 2.99 2.98 3hayC1 THR 27 H 0.01 0.68 0.31 -0.55 8.28 8.72 3hayC1 THR 27 HA -0.00 0.09 0.81 -0.75 4.39 4.54 3hayC1 THR 27 HB 0.01 -0.03 -0.17 -0.04 4.32 4.08 3hayC1 THR 27 HG23 0.00 -0.05 -0.49 -0.04 1.22 0.64 3hayC1 LYS 28 H -0.00 0.48 0.28 -0.55 8.42 8.62 3hayC1 LYS 28 HA 0.02 0.15 0.85 -0.75 4.32 4.59 3hayC1 LYS 28 HB2 0.00 0.03 0.02 -0.04 1.87 1.88 3hayC1 LYS 28 HB3 0.01 0.03 0.05 -0.04 1.79 1.84 3hayC1 LYS 28 HG2 0.01 0.00 -0.05 -0.04 1.46 1.38 3hayC1 LYS 28 HG3 0.01 -0.03 -0.45 -0.04 1.46 0.95 3hayC1 LYS 28 HD2 0.01 -0.00 -0.03 -0.04 1.69 1.62 3hayC1 LYS 28 HD3 0.02 0.01 -0.03 -0.04 1.68 1.64 3hayC1 LYS 28 HE2 0.02 -0.01 -0.04 -0.04 2.99 2.91 3hayC1 LYS 28 HE3 0.01 -0.00 -0.08 -0.04 2.99 2.87 3hayC1 VAL 29 H 0.02 0.11 0.10 -0.55 8.24 7.92 3hayC1 VAL 29 HA 0.05 0.07 0.41 -0.75 4.13 3.90 3hayC1 VAL 29 HB 0.01 0.00 0.07 -0.04 2.12 2.16 3hayC1 VAL 29 HG13 0.02 0.03 -0.13 -0.04 0.97 0.85 3hayC1 VAL 29 HG23 0.07 0.01 -0.07 -0.04 0.95 0.92 3hayC1 ALA 30 H 0.02 0.52 0.34 -0.55 8.40 8.73 3hayC1 ALA 30 HA 0.00 0.09 0.41 -0.75 4.34 4.09 3hayC1 ALA 30 HB3 0.02 -0.02 -0.09 -0.04 1.41 1.27 3hayC1 HIS 31 H -0.07 0.03 -0.02 -0.55 8.41 7.80 3hayC1 HIS 31 HA -0.04 0.05 0.36 -0.75 4.63 4.24 3hayC1 HIS 31 HB2 -0.40 -0.05 0.08 -0.04 3.26 2.85 3hayC1 HIS 31 HB3 -0.31 0.10 -0.02 -0.04 3.20 2.93 3hayC1 HIS 31 HD2 0.12 -0.03 0.09 -0.04 6.97 7.11 3hayC1 HIS 31 HE1 0.08 -0.01 0.02 -0.04 7.75 7.80 3hayC1 PRO 32 HA 0.00 0.10 0.36 -0.51 4.44 4.39 3hayC1 PRO 32 HB2 0.01 0.02 -0.03 -0.04 2.28 2.24 3hayC1 PRO 32 HB3 0.00 0.00 0.10 -0.04 2.02 2.09 3hayC1 PRO 32 HG2 0.02 -0.03 0.07 -0.04 2.03 2.04 3hayC1 PRO 32 HG3 0.00 0.09 0.11 -0.04 2.03 2.19 3hayC1 PRO 32 HD2 0.07 0.03 0.15 -0.04 3.68 3.89 3hayC1 PRO 32 HD3 0.01 0.12 0.23 -0.04 3.65 3.96 3hayC1 PRO 33 HA -0.00 -0.00 0.40 -0.51 4.44 4.33 3hayC1 PRO 33 HB2 0.10 0.06 -0.06 -0.04 2.28 2.34 3hayC1 PRO 33 HB3 0.04 0.00 0.10 -0.04 2.02 2.13 3hayC1 PRO 33 HG2 0.06 0.00 0.05 -0.04 2.03 2.10 3hayC1 PRO 33 HG3 0.07 0.02 0.06 -0.04 2.03 2.14 3hayC1 PRO 33 HD2 0.02 0.07 0.20 -0.04 3.68 3.93 3hayC1 PRO 33 HD3 0.02 0.16 0.15 -0.04 3.65 3.94 3hayC1 ARG 34 H 0.03 0.06 0.16 -0.55 8.46 8.15 3hayC1 ARG 34 HA 0.08 0.09 0.50 -0.75 4.34 4.26 3hayC1 ARG 34 HB2 0.04 0.04 0.14 -0.04 1.90 2.07 3hayC1 ARG 34 HB3 0.05 -0.05 0.06 -0.04 1.80 1.82 3hayC1 ARG 34 HG2 0.07 -0.01 0.03 -0.04 1.67 1.73 3hayC1 ARG 34 HG3 0.07 0.02 0.04 -0.04 1.67 1.77 3hayC1 ARG 34 HD2 0.04 -0.04 -0.12 -0.04 3.22 3.06 3hayC1 ARG 34 HD3 0.05 0.00 -0.02 -0.04 3.22 3.21 3hayC1 PHE 35 H 0.18 0.18 0.19 -0.55 8.34 8.34 3hayC1 PHE 35 HA 0.02 0.14 0.94 -0.75 4.62 4.97 3hayC1 PHE 35 HB2 0.02 0.13 -0.13 -0.04 3.15 3.13 3hayC1 PHE 35 HB3 0.02 -0.02 -0.01 -0.04 3.06 3.01 3hayC1 PHE 35 HD2 0.02 -0.00 -0.17 -0.04 7.28 7.10 3hayC1 PHE 35 HE2 0.03 -0.03 -0.05 -0.04 7.38 7.29 3hayC1 PHE 35 HZ 0.02 -0.01 -0.03 -0.04 7.32 7.26 3hayC1 SER 36 H -0.87 0.17 0.21 -0.55 8.46 7.42 3hayC1 SER 36 HA -0.12 0.29 0.91 -0.75 4.49 4.81 3hayC1 SER 36 HB2 -0.14 0.13 0.04 -0.04 3.95 3.94 3hayC1 SER 36 HB3 -0.30 -0.06 0.21 -0.04 3.93 3.74 3hayC1 PRO 37 HA 0.03 0.14 0.47 -0.51 4.44 4.57 3hayC1 PRO 37 HB2 -0.00 0.05 0.01 -0.04 2.28 2.30 3hayC1 PRO 37 HB3 0.03 0.05 0.11 -0.04 2.02 2.17 3hayC1 PRO 37 HG2 -0.04 0.01 0.05 -0.04 2.03 2.01 3hayC1 PRO 37 HG3 -0.01 0.07 0.08 -0.04 2.03 2.14 3hayC1 PRO 37 HD2 -0.06 0.06 0.28 -0.04 3.68 3.91 3hayC1 PRO 37 HD3 -0.00 0.22 0.19 -0.04 3.65 4.01 3hayC1 GLU 38 H -0.14 -0.06 -0.33 -0.55 8.60 7.52 3hayC1 GLU 38 HA -0.07 0.21 0.70 -0.75 4.29 4.38 3hayC1 GLU 38 HB2 -0.12 -0.08 0.04 -0.04 2.09 1.89 3hayC1 GLU 38 HB3 -0.10 0.03 -0.07 -0.04 1.99 1.80 3hayC1 GLU 38 HG2 -0.05 0.04 -0.02 -0.04 2.34 2.26 3hayC1 GLU 38 HG3 -0.05 0.01 -0.15 -0.04 2.34 2.11 3hayC1 ASP 39 H -0.28 -0.11 -0.15 -0.55 8.40 7.32 3hayC1 ASP 39 HA -0.30 -0.03 0.36 -0.75 4.63 3.91 3hayC1 ASP 39 HB2 -0.42 0.18 -0.07 -0.04 2.71 2.36 3hayC1 ASP 39 HB3 -0.08 0.10 0.14 -0.04 2.70 2.81 3hayC1 PRO 40 HA -0.26 0.13 0.15 -0.51 4.44 3.95 3hayC1 PRO 40 HB2 -1.53 0.05 0.03 -0.04 2.28 0.79 3hayC1 PRO 40 HB3 -0.46 0.06 0.07 -0.04 2.02 1.65 3hayC1 PRO 40 HG2 -0.18 -0.01 0.08 -0.04 2.03 1.88 3hayC1 PRO 40 HG3 -0.19 0.09 0.06 -0.04 2.03 1.95 3hayC1 PRO 40 HD2 -0.17 0.09 0.17 -0.04 3.68 3.72 3hayC1 PRO 40 HD3 -0.19 0.07 0.09 -0.04 3.65 3.59 3hayC1 TYR 41 H -0.06 0.13 -0.09 -0.55 8.29 7.72 3hayC1 TYR 41 HA 0.21 0.22 0.65 -0.75 4.56 4.89 3hayC1 TYR 41 HB2 0.10 0.03 0.07 -0.04 3.06 3.22 3hayC1 TYR 41 HB3 0.30 -0.02 0.17 -0.04 2.98 3.38 3hayC1 TYR 41 HD2 0.07 0.02 -0.02 -0.04 7.15 7.19 3hayC1 TYR 41 HE2 -0.01 0.03 -0.02 -0.04 6.85 6.82 3hayC1 GLY 42 H 0.04 0.57 -0.36 -0.55 8.43 8.13 3hayC1 GLY 42 HA2 0.13 -0.00 0.29 -0.51 4.01 3.91 3hayC1 GLY 42 HA3 0.06 0.21 0.29 -0.51 4.01 4.06 3hayC1 GLU 43 H -0.01 0.18 -0.27 -0.55 8.60 7.96 3hayC1 GLU 43 HA -0.05 0.08 0.42 -0.75 4.29 3.98 3hayC1 GLU 43 HB2 -0.15 0.05 0.10 -0.04 2.09 2.05 3hayC1 GLU 43 HB3 -0.46 -0.02 0.06 -0.04 1.99 1.54 3hayC1 GLU 43 HG2 -0.25 -0.01 -0.13 -0.04 2.34 1.91 3hayC1 GLU 43 HG3 -0.15 0.02 0.03 -0.04 2.34 2.20 3hayC1 TYR 44 H 0.06 0.39 -0.09 -0.55 8.29 8.11 3hayC1 TYR 44 HA 0.08 0.08 0.52 -0.75 4.56 4.49 3hayC1 TYR 44 HB2 0.09 0.09 0.14 -0.04 3.06 3.34 3hayC1 TYR 44 HB3 0.05 -0.01 0.06 -0.04 2.98 3.04 3hayC1 TYR 44 HD2 0.13 0.01 0.08 -0.04 7.15 7.33 3hayC1 TYR 44 HE2 0.11 0.02 0.01 -0.04 6.85 6.95 3hayC1 ARG 45 H 0.24 0.36 -0.07 -0.55 8.46 8.44 3hayC1 ARG 45 HA 0.32 0.04 0.43 -0.75 4.34 4.37 3hayC1 ARG 45 HB2 0.20 -0.03 0.03 -0.04 1.90 2.06 3hayC1 ARG 45 HB3 0.21 0.11 0.05 -0.04 1.80 2.13 3hayC1 ARG 45 HG2 0.47 -0.00 -0.05 -0.04 1.67 2.04 3hayC1 ARG 45 HG3 0.28 -0.01 0.04 -0.04 1.67 1.94 3hayC1 ARG 45 HD2 0.27 0.03 -0.02 -0.04 3.22 3.45 3hayC1 ARG 45 HD3 0.18 -0.03 -0.03 -0.04 3.22 3.29 3hayC1 ARG 46 H 0.14 0.46 -0.29 -0.55 8.46 8.22 3hayC1 ARG 46 HA 0.09 0.04 0.48 -0.75 4.34 4.20 3hayC1 ARG 46 HB2 0.04 0.20 0.13 -0.04 1.90 2.23 3hayC1 ARG 46 HB3 0.03 -0.04 0.03 -0.04 1.80 1.78 3hayC1 ARG 46 HG2 0.06 -0.04 0.02 -0.04 1.67 1.66 3hayC1 ARG 46 HG3 0.09 0.19 0.07 -0.04 1.67 1.97 3hayC1 ARG 46 HD2 0.02 -0.01 -0.03 -0.04 3.22 3.15 3hayC1 ARG 46 HD3 0.02 -0.02 -0.02 -0.04 3.22 3.16 3hayC1 ARG 47 H 0.14 0.32 -0.27 -0.55 8.46 8.09 3hayC1 ARG 47 HA 0.06 0.05 0.47 -0.75 4.34 4.17 3hayC1 ARG 47 HB2 0.10 0.08 0.20 -0.04 1.90 2.23 3hayC1 ARG 47 HB3 0.16 0.07 0.09 -0.04 1.80 2.08 3hayC1 ARG 47 HG2 0.08 -0.02 0.04 -0.04 1.67 1.73 3hayC1 ARG 47 HG3 0.05 -0.01 0.08 -0.04 1.67 1.76 3hayC1 ARG 47 HD2 0.12 -0.01 0.02 -0.04 3.22 3.31 3hayC1 ARG 47 HD3 0.07 -0.01 0.02 -0.04 3.22 3.25 3hayC1 TRP 48 H 0.35 0.35 -0.16 -0.55 7.97 7.96 3hayC1 TRP 48 HA 0.03 0.06 0.62 -0.75 4.62 4.58 3hayC1 TRP 48 HB2 0.03 -0.02 0.10 -0.04 3.23 3.31 3hayC1 TRP 48 HB3 0.04 0.10 0.17 -0.04 3.23 3.50 3hayC1 TRP 48 HD1 0.02 -0.01 0.05 -0.04 7.22 7.23 3hayC1 TRP 48 HE1 0.01 0.00 -0.01 -0.04 10.20 10.16 3hayC1 TRP 48 HE3 0.04 0.19 0.09 -0.04 7.59 7.86 3hayC1 TRP 48 HZ2 0.01 0.00 -0.02 -0.04 7.44 7.39 3hayC1 TRP 48 HZ3 0.04 -0.01 -0.01 -0.04 7.13 7.10 3hayC1 TRP 48 HH2 0.02 0.01 -0.02 -0.04 7.19 7.16 3hayC1 LYS 49 H 0.03 0.37 -0.19 -0.55 8.42 8.07 3hayC1 LYS 49 HA -0.83 0.04 0.51 -0.75 4.32 3.29 3hayC1 LYS 49 HB2 -0.14 0.13 0.15 -0.04 1.87 1.97 3hayC1 LYS 49 HB3 -0.11 0.08 0.05 -0.04 1.79 1.77 3hayC1 LYS 49 HG2 -0.20 -0.01 0.02 -0.04 1.46 1.23 3hayC1 LYS 49 HG3 -0.47 -0.02 0.08 -0.04 1.46 1.01 3hayC1 LYS 49 HD2 -0.03 -0.00 -0.02 -0.04 1.69 1.60 3hayC1 LYS 49 HD3 -0.08 -0.01 -0.01 -0.04 1.68 1.54 3hayC1 LYS 49 HE2 -0.16 -0.01 -0.01 -0.04 2.99 2.78 3hayC1 LYS 49 HE3 0.05 0.04 -0.01 -0.04 2.99 3.02 3hayC1 ARG 50 H -0.06 0.30 -0.36 -0.55 8.46 7.78 3hayC1 ARG 50 HA -0.07 0.05 0.47 -0.75 4.34 4.03 3hayC1 ARG 50 HB2 -0.01 0.14 0.19 -0.04 1.90 2.19 3hayC1 ARG 50 HB3 -0.02 0.03 -0.01 -0.04 1.80 1.76 3hayC1 ARG 50 HG2 -0.03 -0.07 0.03 -0.04 1.67 1.56 3hayC1 ARG 50 HG3 -0.01 0.20 0.04 -0.04 1.67 1.86 3hayC1 ARG 50 HD2 0.01 -0.01 0.00 -0.04 3.22 3.18 3hayC1 ARG 50 HD3 -0.00 0.00 0.01 -0.04 3.22 3.18 3hayC1 GLU 51 H -0.06 0.31 -0.16 -0.55 8.60 8.14 3hayC1 GLU 51 HA -0.03 0.06 0.43 -0.75 4.29 3.99 3hayC1 GLU 51 HB2 0.02 0.05 0.15 -0.04 2.09 2.27 3hayC1 GLU 51 HB3 -0.01 0.06 0.11 -0.04 1.99 2.11 3hayC1 GLU 51 HG2 -0.00 0.02 -0.02 -0.04 2.34 2.29 3hayC1 GLU 51 HG3 0.01 -0.02 0.05 -0.04 2.34 2.34 3hayC1 VAL 52 H -0.24 0.30 -0.17 -0.55 8.24 7.58 3hayC1 VAL 52 HA -0.10 0.06 0.43 -0.75 4.13 3.77 3hayC1 VAL 52 HB -0.42 0.02 0.12 -0.04 2.12 1.80 3hayC1 VAL 52 HG13 -0.14 -0.01 -0.07 -0.04 0.97 0.71 3hayC1 VAL 52 HG23 -0.30 0.03 0.06 -0.04 0.95 0.71 3hayC1 LEU 53 H -0.18 0.39 -0.16 -0.55 8.37 7.87 3hayC1 LEU 53 HA -0.09 0.05 0.51 -0.75 4.35 4.06 3hayC1 LEU 53 HB2 -0.11 0.12 0.08 -0.04 1.64 1.69 3hayC1 LEU 53 HB3 -0.08 -0.05 0.02 -0.04 1.64 1.49 3hayC1 LEU 53 HG -0.18 -0.04 0.04 -0.04 1.64 1.42 3hayC1 LEU 53 HD13 -0.11 -0.00 -0.02 -0.04 0.93 0.76 3hayC1 LEU 53 HD23 -0.08 -0.01 0.01 -0.04 0.89 0.76 3hayC1 GLY 54 H -0.07 0.16 -0.58 -0.55 8.43 7.39 3hayC1 GLY 54 HA2 -0.04 0.02 0.30 -0.51 4.01 3.79 3hayC1 GLY 54 HA3 -0.03 0.02 0.44 -0.51 4.01 3.93 3hayC1 ILE 55 H -0.04 0.52 0.05 -0.55 8.25 8.23 3hayC1 ILE 55 HA -0.02 0.25 0.72 -0.75 4.18 4.38 3hayC1 ILE 55 HB -0.03 -0.06 0.07 -0.04 1.89 1.83 3hayC1 ILE 55 HG12 -0.03 0.04 -0.15 -0.04 1.49 1.30 3hayC1 ILE 55 HG13 -0.05 0.02 -0.46 -0.04 1.21 0.68 3hayC1 ILE 55 HG23 -0.02 -0.01 0.02 -0.04 0.93 0.88 3hayC1 ILE 55 HD13 -0.04 -0.02 -0.07 -0.04 0.88 0.71