============================================================================= 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. TYR 16 0.840 -9.927 4.069 -3.020 -99.200 -91.000 TRP 17 1.040 -6.300 3.830 -0.568 -99.200 -91.000 TRP6 17 1.020 -6.087 1.480 -0.149 -99.200 -91.000 TYR 18 0.840 -0.064 8.766 -7.943 -99.200 -91.000 TYR 34 0.840 3.210 -4.020 -8.275 -99.200 -91.000 PHE 40 1.000 -2.283 2.698 1.428 -99.200 -91.000 TYR 45 0.840 -16.581 -2.702 2.202 -99.200 -91.000 PHE 48 1.000 -20.811 -4.503 0.000 -99.200 -91.000 PHE 60 1.000 0.859 0.707 -3.540 -99.200 -91.000 HIS 63 0.900 9.893 -0.715 -8.386 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1psfA1 ALA 1 HA 0.01 -0.06 0.17 -0.75 4.34 3.71 1psfA1 ALA 1 HB3 0.01 0.00 -0.06 -0.04 1.41 1.32 1psfA1 ILE 2 H 0.01 0.07 0.03 -0.55 8.25 7.82 1psfA1 ILE 2 HA 0.00 -0.01 0.38 -0.75 4.18 3.81 1psfA1 ILE 2 HB 0.02 -0.05 0.17 -0.04 1.89 1.98 1psfA1 ILE 2 HG12 0.02 0.01 0.00 -0.04 1.49 1.48 1psfA1 ILE 2 HG13 0.01 0.01 0.02 -0.04 1.21 1.21 1psfA1 ILE 2 HG23 0.02 0.04 -0.12 -0.04 0.93 0.82 1psfA1 ILE 2 HD13 0.02 0.01 0.11 -0.04 0.88 0.98 1psfA1 GLU 3 H -0.00 0.15 0.26 -0.55 8.60 8.46 1psfA1 GLU 3 HA -0.00 0.10 0.44 -0.75 4.29 4.07 1psfA1 GLU 3 HB2 -0.01 -0.05 0.07 -0.04 2.09 2.06 1psfA1 GLU 3 HB3 -0.01 -0.03 0.12 -0.04 1.99 2.03 1psfA1 GLU 3 HG2 -0.00 -0.01 -0.05 -0.04 2.34 2.23 1psfA1 GLU 3 HG3 -0.00 0.18 0.04 -0.04 2.34 2.52 1psfA1 ARG 4 H -0.01 0.13 0.10 -0.55 8.46 8.14 1psfA1 ARG 4 HA -0.01 0.10 0.58 -0.75 4.34 4.25 1psfA1 ARG 4 HB2 -0.01 -0.02 0.07 -0.04 1.90 1.90 1psfA1 ARG 4 HB3 -0.01 0.02 0.02 -0.04 1.80 1.79 1psfA1 ARG 4 HG2 -0.01 0.09 -0.05 -0.04 1.67 1.66 1psfA1 ARG 4 HG3 -0.01 -0.04 -0.08 -0.04 1.67 1.51 1psfA1 ARG 4 HD2 -0.01 -0.03 -0.02 -0.04 3.22 3.12 1psfA1 ARG 4 HD3 -0.01 0.06 0.01 -0.04 3.22 3.24 1psfA1 GLY 5 H -0.03 0.35 0.12 -0.55 8.43 8.33 1psfA1 GLY 5 HA2 -0.05 0.12 0.31 -0.51 4.01 3.89 1psfA1 GLY 5 HA3 -0.03 0.02 0.38 -0.51 4.01 3.87 1psfA1 SER 6 H -0.03 0.08 -0.61 -0.55 8.46 7.35 1psfA1 SER 6 HA -0.03 0.16 0.60 -0.75 4.49 4.46 1psfA1 SER 6 HB2 -0.02 0.04 -0.13 -0.04 3.95 3.80 1psfA1 SER 6 HB3 -0.02 0.03 -0.14 -0.04 3.93 3.76 1psfA1 LYS 7 H -0.03 0.11 0.09 -0.55 8.42 8.04 1psfA1 LYS 7 HA -0.06 0.20 0.60 -0.75 4.32 4.30 1psfA1 LYS 7 HB2 -0.03 -0.04 0.06 -0.04 1.87 1.82 1psfA1 LYS 7 HB3 -0.04 0.02 -0.07 -0.04 1.79 1.66 1psfA1 LYS 7 HG2 -0.05 0.05 -0.12 -0.04 1.46 1.30 1psfA1 LYS 7 HG3 -0.04 -0.01 0.01 -0.04 1.46 1.39 1psfA1 LYS 7 HD2 -0.03 0.01 -0.02 -0.04 1.69 1.60 1psfA1 LYS 7 HD3 -0.04 -0.00 -0.06 -0.04 1.68 1.53 1psfA1 LYS 7 HE2 -0.05 0.00 -0.09 -0.04 2.99 2.81 1psfA1 LYS 7 HE3 -0.05 0.01 -0.06 -0.04 2.99 2.86 1psfA1 VAL 8 H -0.07 0.55 0.29 -0.55 8.24 8.46 1psfA1 VAL 8 HA -0.02 0.16 0.80 -0.75 4.13 4.31 1psfA1 VAL 8 HB -0.02 -0.04 -0.22 -0.04 2.12 1.79 1psfA1 VAL 8 HG13 -0.02 0.02 -0.34 -0.04 0.97 0.60 1psfA1 VAL 8 HG23 -0.04 0.03 0.01 -0.04 0.95 0.90 1psfA1 LYS 9 H -0.02 0.51 0.12 -0.55 8.42 8.47 1psfA1 LYS 9 HA -0.01 0.06 0.54 -0.75 4.32 4.15 1psfA1 LYS 9 HB2 -0.02 -0.01 0.06 -0.04 1.87 1.85 1psfA1 LYS 9 HB3 -0.02 -0.01 0.13 -0.04 1.79 1.86 1psfA1 LYS 9 HG2 -0.03 0.15 -0.31 -0.04 1.46 1.23 1psfA1 LYS 9 HG3 -0.03 -0.01 -0.21 -0.04 1.46 1.17 1psfA1 LYS 9 HD2 -0.04 0.02 -0.06 -0.04 1.69 1.57 1psfA1 LYS 9 HD3 -0.02 -0.02 -0.04 -0.04 1.68 1.56 1psfA1 LYS 9 HE2 -0.01 -0.04 -0.07 -0.04 2.99 2.84 1psfA1 LYS 9 HE3 -0.02 0.10 -0.16 -0.04 2.99 2.86 1psfA1 ILE 10 H 0.02 0.51 0.30 -0.55 8.25 8.52 1psfA1 ILE 10 HA -0.25 -0.01 0.41 -0.75 4.18 3.57 1psfA1 ILE 10 HB 0.02 0.03 0.16 -0.04 1.89 2.05 1psfA1 ILE 10 HG12 0.27 0.28 0.13 -0.04 1.49 2.13 1psfA1 ILE 10 HG13 0.43 -0.07 -0.09 -0.04 1.21 1.43 1psfA1 ILE 10 HG23 -0.96 -0.07 -0.09 -0.04 0.93 -0.22 1psfA1 ILE 10 HD13 -0.07 -0.04 -0.15 -0.04 0.88 0.59 1psfA1 LEU 11 H -0.16 0.36 0.22 -0.55 8.37 8.25 1psfA1 LEU 11 HA 0.30 0.16 0.83 -0.75 4.35 4.89 1psfA1 LEU 11 HB2 0.02 0.32 0.11 -0.04 1.64 2.05 1psfA1 LEU 11 HB3 0.06 -0.10 0.21 -0.04 1.64 1.78 1psfA1 LEU 11 HG 0.05 -0.02 -0.05 -0.04 1.64 1.58 1psfA1 LEU 11 HD13 0.14 -0.01 0.01 -0.04 0.93 1.03 1psfA1 LEU 11 HD23 0.02 0.07 -0.40 -0.04 0.89 0.54 1psfA1 ARG 12 H -0.05 0.07 -0.23 -0.55 8.46 7.69 1psfA1 ARG 12 HA -0.12 0.10 0.67 -0.75 4.34 4.24 1psfA1 ARG 12 HB2 -0.07 -0.02 0.01 -0.04 1.90 1.79 1psfA1 ARG 12 HB3 0.09 -0.02 -0.16 -0.04 1.80 1.67 1psfA1 ARG 12 HG2 -0.00 -0.00 0.00 -0.04 1.67 1.63 1psfA1 ARG 12 HG3 0.14 0.04 -0.05 -0.04 1.67 1.76 1psfA1 ARG 12 HD2 -0.03 0.22 -0.48 -0.04 3.22 2.89 1psfA1 ARG 12 HD3 -0.11 -0.12 -0.20 -0.04 3.22 2.75 1psfA1 LYS 13 H -0.29 0.17 0.11 -0.55 8.42 7.85 1psfA1 LYS 13 HA -1.18 0.10 0.33 -0.75 4.32 2.82 1psfA1 LYS 13 HB2 -0.17 -0.11 0.17 -0.04 1.87 1.71 1psfA1 LYS 13 HB3 -0.20 0.03 0.02 -0.04 1.79 1.61 1psfA1 LYS 13 HG2 -0.17 0.03 0.03 -0.04 1.46 1.31 1psfA1 LYS 13 HG3 -0.30 0.05 0.06 -0.04 1.46 1.23 1psfA1 LYS 13 HD2 -0.08 0.01 0.08 -0.04 1.69 1.65 1psfA1 LYS 13 HD3 -0.08 -0.02 0.05 -0.04 1.68 1.59 1psfA1 LYS 13 HE2 -0.04 -0.01 0.01 -0.04 2.99 2.92 1psfA1 LYS 13 HE3 -0.04 0.04 0.02 -0.04 2.99 2.97 1psfA1 GLU 14 H -0.14 0.06 -0.08 -0.55 8.60 7.89 1psfA1 GLU 14 HA -0.06 0.15 0.55 -0.75 4.29 4.17 1psfA1 GLU 14 HB2 -0.05 -0.05 0.16 -0.04 2.09 2.11 1psfA1 GLU 14 HB3 -0.05 0.01 0.12 -0.04 1.99 2.03 1psfA1 GLU 14 HG2 -0.04 0.04 -0.00 -0.04 2.34 2.31 1psfA1 GLU 14 HG3 -0.05 -0.02 -0.05 -0.04 2.34 2.18 1psfA1 SER 15 H -0.02 0.57 0.07 -0.55 8.46 8.54 1psfA1 SER 15 HA -0.05 0.10 0.71 -0.75 4.49 4.50 1psfA1 SER 15 HB2 0.07 0.31 -0.23 -0.04 3.95 4.07 1psfA1 SER 15 HB3 0.16 -0.19 -0.15 -0.04 3.93 3.70 1psfA1 TYR 16 H -0.24 0.16 0.09 -0.55 8.29 7.75 1psfA1 TYR 16 HA -0.27 0.13 0.42 -0.75 4.56 4.08 1psfA1 TYR 16 HB2 -0.55 0.01 0.08 -0.04 3.06 2.56 1psfA1 TYR 16 HB3 -1.45 -0.04 0.02 -0.04 2.98 1.46 1psfA1 TYR 16 HD2 -0.80 -0.02 -0.04 -0.04 7.15 6.26 1psfA1 TYR 16 HE2 0.16 0.00 -0.15 -0.04 6.85 6.82 1psfA1 TRP 17 H -0.22 -0.03 -0.44 -0.55 7.97 6.73 1psfA1 TRP 17 HA -0.30 0.29 0.79 -0.75 4.62 4.65 1psfA1 TRP 17 HB2 -0.74 -0.05 -0.06 -0.04 3.23 2.33 1psfA1 TRP 17 HB3 -0.36 0.06 0.05 -0.04 3.23 2.95 1psfA1 TRP 17 HD1 -0.55 0.16 -0.09 -0.04 7.22 6.70 1psfA1 TRP 17 HE1 -0.25 0.01 -0.20 -0.04 10.20 9.72 1psfA1 TRP 17 HE3 -1.33 0.03 -0.16 -0.04 7.59 6.09 1psfA1 TRP 17 HZ2 0.16 0.12 -0.20 -0.04 7.44 7.48 1psfA1 TRP 17 HZ3 -0.02 -0.01 -0.49 -0.04 7.13 6.57 1psfA1 TRP 17 HH2 0.06 -0.20 -0.10 -0.04 7.19 6.91 1psfA1 TYR 18 H 0.11 0.34 -0.34 -0.55 8.29 7.85 1psfA1 TYR 18 HA -0.03 -0.05 0.38 -0.75 4.56 4.10 1psfA1 TYR 18 HB2 -0.01 0.07 0.15 -0.04 3.06 3.23 1psfA1 TYR 18 HB3 -0.02 0.02 0.15 -0.04 2.98 3.08 1psfA1 TYR 18 HD2 -0.03 -0.10 -0.08 -0.04 7.15 6.90 1psfA1 TYR 18 HE2 -0.02 -0.03 -0.10 -0.04 6.85 6.66 1psfA1 GLY 19 H -0.21 0.32 0.17 -0.55 8.43 8.17 1psfA1 GLY 19 HA2 -0.40 -0.00 0.35 -0.51 4.01 3.45 1psfA1 GLY 19 HA3 -0.39 0.10 0.59 -0.51 4.01 3.81 1psfA1 ASP 20 H 0.00 0.33 -0.42 -0.55 8.40 7.76 1psfA1 ASP 20 HA -0.01 0.13 0.86 -0.75 4.63 4.86 1psfA1 ASP 20 HB2 0.10 0.10 -0.02 -0.04 2.71 2.85 1psfA1 ASP 20 HB3 0.11 0.08 0.01 -0.04 2.70 2.86 1psfA1 VAL 21 H 0.01 0.11 0.17 -0.55 8.24 7.98 1psfA1 VAL 21 HA 0.01 0.14 0.83 -0.75 4.13 4.35 1psfA1 VAL 21 HB -0.04 -0.00 0.01 -0.04 2.12 2.05 1psfA1 VAL 21 HG13 -0.06 0.04 -0.22 -0.04 0.97 0.69 1psfA1 VAL 21 HG23 -0.02 -0.00 -0.12 -0.04 0.95 0.76 1psfA1 GLY 22 H -0.10 0.38 0.29 -0.55 8.43 8.44 1psfA1 GLY 22 HA2 -0.41 0.21 0.81 -0.51 4.01 4.11 1psfA1 GLY 22 HA3 -0.81 -0.02 0.26 -0.51 4.01 2.94 1psfA1 THR 23 H -0.36 0.40 0.24 -0.55 8.28 8.02 1psfA1 THR 23 HA -0.13 0.23 0.66 -0.75 4.39 4.41 1psfA1 THR 23 HB -0.14 -0.05 0.13 -0.04 4.32 4.21 1psfA1 THR 23 HG23 -0.08 0.00 -0.08 -0.04 1.22 1.03 1psfA1 VAL 24 H -0.08 0.53 0.17 -0.55 8.24 8.31 1psfA1 VAL 24 HA -0.04 -0.01 0.36 -0.75 4.13 3.68 1psfA1 VAL 24 HB -0.03 -0.34 0.21 -0.04 2.12 1.91 1psfA1 VAL 24 HG13 0.00 0.07 -0.17 -0.04 0.97 0.83 1psfA1 VAL 24 HG23 -0.02 0.05 -0.02 -0.04 0.95 0.91 1psfA1 ALA 25 H -0.02 0.36 0.38 -0.55 8.40 8.58 1psfA1 ALA 25 HA -0.03 0.12 0.82 -0.75 4.34 4.49 1psfA1 ALA 25 HB3 -0.02 -0.01 0.08 -0.04 1.41 1.42 1psfA1 SER 26 H 0.01 0.29 0.28 -0.55 8.46 8.50 1psfA1 SER 26 HA 0.01 0.05 0.44 -0.75 4.49 4.24 1psfA1 SER 26 HB2 0.01 0.07 -0.40 -0.04 3.95 3.58 1psfA1 SER 26 HB3 0.01 -0.01 -0.08 -0.04 3.93 3.81 1psfA1 ILE 27 H 0.01 0.17 0.18 -0.55 8.25 8.06 1psfA1 ILE 27 HA 0.03 0.17 0.93 -0.75 4.18 4.56 1psfA1 ILE 27 HB 0.02 0.04 0.03 -0.04 1.89 1.94 1psfA1 ILE 27 HG12 0.01 -0.08 -0.17 -0.04 1.49 1.21 1psfA1 ILE 27 HG13 0.02 0.10 -0.06 -0.04 1.21 1.23 1psfA1 ILE 27 HG23 0.02 0.04 0.04 -0.04 0.93 0.99 1psfA1 ILE 27 HD13 0.03 -0.01 -0.16 -0.04 0.88 0.70 1psfA1 ASP 28 H 0.03 0.03 0.06 -0.55 8.40 7.97 1psfA1 ASP 28 HA 0.02 0.27 0.86 -0.75 4.63 5.03 1psfA1 ASP 28 HB2 0.03 0.24 0.18 -0.04 2.71 3.11 1psfA1 ASP 28 HB3 0.02 -0.24 0.13 -0.04 2.70 2.57 1psfA1 LYS 29 H 0.01 0.16 0.12 -0.55 8.42 8.15 1psfA1 LYS 29 HA 0.01 0.24 0.70 -0.75 4.32 4.52 1psfA1 LYS 29 HB2 0.01 0.00 0.10 -0.04 1.87 1.94 1psfA1 LYS 29 HB3 0.01 0.01 0.15 -0.04 1.79 1.92 1psfA1 LYS 29 HG2 0.01 0.01 0.05 -0.04 1.46 1.49 1psfA1 LYS 29 HG3 0.01 0.03 0.09 -0.04 1.46 1.55 1psfA1 LYS 29 HD2 0.01 0.05 -0.02 -0.04 1.69 1.69 1psfA1 LYS 29 HD3 0.01 -0.01 -0.03 -0.04 1.68 1.60 1psfA1 LYS 29 HE2 0.01 0.01 -0.01 -0.04 2.99 2.95 1psfA1 LYS 29 HE3 0.01 -0.01 0.01 -0.04 2.99 2.95 1psfA1 SER 30 H 0.01 0.13 -0.60 -0.55 8.46 7.46 1psfA1 SER 30 HA 0.01 0.03 0.27 -0.75 4.49 4.05 1psfA1 SER 30 HB2 0.01 0.14 -0.42 -0.04 3.95 3.64 1psfA1 SER 30 HB3 0.01 0.02 0.22 -0.04 3.93 4.13 1psfA1 GLY 31 H 0.00 -0.11 -0.32 -0.55 8.43 7.45 1psfA1 GLY 31 HA2 -0.00 0.18 0.45 -0.51 4.01 4.12 1psfA1 GLY 31 HA3 -0.00 -0.03 0.22 -0.51 4.01 3.69 1psfA1 ILE 32 H -0.01 -0.04 -0.17 -0.55 8.25 7.48 1psfA1 ILE 32 HA -0.05 0.28 0.79 -0.75 4.18 4.45 1psfA1 ILE 32 HB -0.06 -0.08 0.01 -0.04 1.89 1.72 1psfA1 ILE 32 HG12 0.01 -0.06 -0.14 -0.04 1.49 1.25 1psfA1 ILE 32 HG13 0.00 -0.12 -0.65 -0.04 1.21 0.40 1psfA1 ILE 32 HG23 -0.01 0.03 -0.20 -0.04 0.93 0.71 1psfA1 ILE 32 HD13 0.04 0.03 -0.15 -0.04 0.88 0.76 1psfA1 ILE 33 H -0.19 0.19 0.07 -0.55 8.25 7.77 1psfA1 ILE 33 HA -0.14 0.12 0.40 -0.75 4.18 3.81 1psfA1 ILE 33 HB -0.27 0.05 0.09 -0.04 1.89 1.73 1psfA1 ILE 33 HG12 -0.71 -0.05 -0.08 -0.04 1.49 0.61 1psfA1 ILE 33 HG13 -0.12 0.01 0.10 -0.04 1.21 1.16 1psfA1 ILE 33 HG23 -1.17 -0.03 -0.03 -0.04 0.93 -0.35 1psfA1 ILE 33 HD13 -0.15 0.01 0.00 -0.04 0.88 0.70 1psfA1 TYR 34 H -0.16 0.03 -0.47 -0.55 8.29 7.14 1psfA1 TYR 34 HA 0.01 0.19 0.46 -0.75 4.56 4.46 1psfA1 TYR 34 HB2 -0.04 0.01 -0.01 -0.04 3.06 2.99 1psfA1 TYR 34 HB3 -0.04 -0.03 -0.38 -0.04 2.98 2.50 1psfA1 TYR 34 HD2 0.00 0.05 -0.12 -0.04 7.15 7.04 1psfA1 TYR 34 HE2 0.08 0.02 -0.04 -0.04 6.85 6.86 1psfA1 PRO 35 HA 0.04 0.11 0.46 -0.51 4.44 4.54 1psfA1 PRO 35 HB2 0.03 -0.18 0.08 -0.04 2.28 2.17 1psfA1 PRO 35 HB3 0.02 -0.15 0.07 -0.04 2.02 1.93 1psfA1 PRO 35 HG2 0.03 0.05 0.05 -0.04 2.03 2.13 1psfA1 PRO 35 HG3 0.02 0.10 0.04 -0.04 2.03 2.15 1psfA1 PRO 35 HD2 0.08 0.11 0.13 -0.04 3.68 3.96 1psfA1 PRO 35 HD3 0.03 0.30 -0.63 -0.04 3.65 3.30 1psfA1 VAL 36 H 0.11 0.30 -0.07 -0.55 8.24 8.02 1psfA1 VAL 36 HA 0.06 0.17 0.82 -0.75 4.13 4.43 1psfA1 VAL 36 HB 0.14 0.19 0.13 -0.04 2.12 2.54 1psfA1 VAL 36 HG13 0.08 0.01 -0.16 -0.04 0.97 0.86 1psfA1 VAL 36 HG23 0.05 -0.06 -0.04 -0.04 0.95 0.85 1psfA1 ILE 37 H 0.06 0.48 0.28 -0.55 8.25 8.52 1psfA1 ILE 37 HA 0.11 0.25 0.73 -0.75 4.18 4.51 1psfA1 ILE 37 HB 0.05 0.02 -0.04 -0.04 1.89 1.88 1psfA1 ILE 37 HG12 0.07 0.02 -0.18 -0.04 1.49 1.36 1psfA1 ILE 37 HG13 0.12 -0.00 -0.33 -0.04 1.21 0.95 1psfA1 ILE 37 HG23 0.04 -0.01 -0.03 -0.04 0.93 0.90 1psfA1 ILE 37 HD13 0.04 -0.01 -0.29 -0.04 0.88 0.57 1psfA1 VAL 38 H 0.29 0.48 0.20 -0.55 8.24 8.66 1psfA1 VAL 38 HA -0.04 0.05 0.70 -0.75 4.13 4.08 1psfA1 VAL 38 HB 0.28 -0.02 -0.07 -0.04 2.12 2.26 1psfA1 VAL 38 HG13 -0.46 0.06 -0.29 -0.04 0.97 0.23 1psfA1 VAL 38 HG23 0.24 0.03 -0.20 -0.04 0.95 0.98 1psfA1 ARG 39 H -0.38 0.33 0.09 -0.55 8.46 7.95 1psfA1 ARG 39 HA -0.18 0.30 1.02 -0.75 4.34 4.73 1psfA1 ARG 39 HB2 -0.23 -0.07 0.20 -0.04 1.90 1.75 1psfA1 ARG 39 HB3 -0.16 -0.04 0.13 -0.04 1.80 1.69 1psfA1 ARG 39 HG2 -0.08 -0.02 -0.23 -0.04 1.67 1.29 1psfA1 ARG 39 HG3 -0.11 0.28 0.01 -0.04 1.67 1.80 1psfA1 ARG 39 HD2 -0.07 0.01 0.00 -0.04 3.22 3.13 1psfA1 ARG 39 HD3 -0.07 -0.03 0.04 -0.04 3.22 3.11 1psfA1 PHE 40 H -0.24 0.25 0.22 -0.55 8.34 8.02 1psfA1 PHE 40 HA -0.37 0.28 0.91 -0.75 4.62 4.68 1psfA1 PHE 40 HB2 -1.82 -0.09 -0.05 -0.04 3.15 1.15 1psfA1 PHE 40 HB3 -1.22 0.07 0.05 -0.04 3.06 1.92 1psfA1 PHE 40 HD2 -0.47 0.07 -0.21 -0.04 7.28 6.63 1psfA1 PHE 40 HE2 0.22 0.00 -0.19 -0.04 7.38 7.37 1psfA1 PHE 40 HZ 0.47 0.01 -0.16 -0.04 7.32 7.60 1psfA1 ASN 41 H -0.18 0.07 0.19 -0.55 8.53 8.07 1psfA1 ASN 41 HA -0.07 0.02 0.34 -0.75 4.76 4.29 1psfA1 ASN 41 HB2 -0.11 0.16 -0.42 -0.04 2.88 2.48 1psfA1 ASN 41 HB3 -0.06 -0.01 0.23 -0.04 2.79 2.92 1psfA1 ASN 41 HD21 -0.09 0.04 -0.12 -0.04 7.03 6.82 1psfA1 ASN 41 HD22 -0.07 0.01 -0.04 -0.04 7.74 7.60 1psfA1 LYS 42 H -0.26 -0.05 -0.46 -0.55 8.42 7.10 1psfA1 LYS 42 HA 0.08 0.20 0.91 -0.75 4.32 4.75 1psfA1 LYS 42 HB2 -0.15 0.17 -0.12 -0.04 1.87 1.72 1psfA1 LYS 42 HB3 -0.09 -0.11 -0.07 -0.04 1.79 1.48 1psfA1 LYS 42 HG2 0.40 0.04 -0.06 -0.04 1.46 1.79 1psfA1 LYS 42 HG3 0.60 0.04 -0.15 -0.04 1.46 1.92 1psfA1 LYS 42 HD2 0.18 -0.09 0.15 -0.04 1.69 1.88 1psfA1 LYS 42 HD3 0.08 0.08 0.04 -0.04 1.68 1.83 1psfA1 LYS 42 HE2 0.14 0.02 0.01 -0.04 2.99 3.11 1psfA1 LYS 42 HE3 0.21 -0.01 0.04 -0.04 2.99 3.20 1psfA1 VAL 43 H 0.18 0.25 0.15 -0.55 8.24 8.27 1psfA1 VAL 43 HA 0.13 0.01 0.91 -0.75 4.13 4.42 1psfA1 VAL 43 HB 0.02 0.07 0.06 -0.04 2.12 2.23 1psfA1 VAL 43 HG13 -0.81 -0.06 -0.00 -0.04 0.97 0.05 1psfA1 VAL 43 HG23 0.03 0.05 -0.18 -0.04 0.95 0.80 1psfA1 ASN 44 H -0.13 0.04 0.04 -0.55 8.53 7.93 1psfA1 ASN 44 HA -0.13 0.28 0.84 -0.75 4.76 5.00 1psfA1 ASN 44 HB2 -0.45 0.01 -0.14 -0.04 2.88 2.25 1psfA1 ASN 44 HB3 -0.31 -0.04 0.16 -0.04 2.79 2.55 1psfA1 ASN 44 HD21 -1.67 -0.06 -0.02 -0.04 7.03 5.24 1psfA1 ASN 44 HD22 -0.96 0.04 -0.02 -0.04 7.74 6.76 1psfA1 TYR 45 H -0.01 0.19 -0.13 -0.55 8.29 7.78 1psfA1 TYR 45 HA 0.12 -0.05 0.44 -0.75 4.56 4.32 1psfA1 TYR 45 HB2 0.09 0.08 0.15 -0.04 3.06 3.33 1psfA1 TYR 45 HB3 0.41 -0.01 0.02 -0.04 2.98 3.35 1psfA1 TYR 45 HD2 0.02 0.02 0.01 -0.04 7.15 7.15 1psfA1 TYR 45 HE2 -0.09 0.01 -0.05 -0.04 6.85 6.68 1psfA1 ASN 46 H 0.19 0.12 0.17 -0.55 8.53 8.46 1psfA1 ASN 46 HA 0.06 0.19 0.74 -0.75 4.76 5.00 1psfA1 ASN 46 HB2 -0.05 0.06 -0.20 -0.04 2.88 2.64 1psfA1 ASN 46 HB3 -0.03 0.00 0.10 -0.04 2.79 2.83 1psfA1 ASN 46 HD21 -0.05 -0.01 0.08 -0.04 7.03 7.01 1psfA1 ASN 46 HD22 -0.04 -0.00 0.05 -0.04 7.74 7.70 1psfA1 GLY 47 H 0.18 -0.04 -0.02 -0.55 8.43 8.01 1psfA1 GLY 47 HA2 -0.16 0.06 0.30 -0.51 4.01 3.70 1psfA1 GLY 47 HA3 -0.03 0.20 0.75 -0.51 4.01 4.42 1psfA1 PHE 48 H -0.68 0.11 0.16 -0.55 8.34 7.39 1psfA1 PHE 48 HA 0.06 0.23 0.92 -0.75 4.62 5.07 1psfA1 PHE 48 HB2 0.05 0.04 0.02 -0.04 3.15 3.22 1psfA1 PHE 48 HB3 0.23 -0.09 0.04 -0.04 3.06 3.20 1psfA1 PHE 48 HD2 0.06 -0.10 -0.16 -0.04 7.28 7.05 1psfA1 PHE 48 HE2 -0.06 0.05 -0.04 -0.04 7.38 7.29 1psfA1 PHE 48 HZ -0.11 0.05 -0.01 -0.04 7.32 7.22 1psfA1 SER 49 H 0.16 0.26 0.04 -0.55 8.46 8.38 1psfA1 SER 49 HA 0.10 0.01 0.40 -0.75 4.49 4.24 1psfA1 SER 49 HB2 -0.02 -0.02 -0.28 -0.04 3.95 3.58 1psfA1 SER 49 HB3 -0.00 -0.00 -0.06 -0.04 3.93 3.82 1psfA1 GLY 50 H 0.07 0.15 0.03 -0.55 8.43 8.14 1psfA1 GLY 50 HA2 0.04 0.03 0.36 -0.51 4.01 3.92 1psfA1 GLY 50 HA3 0.04 0.11 0.64 -0.51 4.01 4.28 1psfA1 SER 51 H 0.05 0.26 0.18 -0.55 8.46 8.41 1psfA1 SER 51 HA 0.04 0.06 0.53 -0.75 4.49 4.36 1psfA1 SER 51 HB2 0.05 -0.00 0.08 -0.04 3.95 4.04 1psfA1 SER 51 HB3 0.04 0.07 -0.03 -0.04 3.93 3.97 1psfA1 ALA 52 H 0.05 0.15 0.12 -0.55 8.40 8.17 1psfA1 ALA 52 HA 0.08 -0.06 0.35 -0.75 4.34 3.95 1psfA1 ALA 52 HB3 0.04 0.02 0.09 -0.04 1.41 1.51 1psfA1 GLY 53 H 0.17 0.06 0.19 -0.55 8.43 8.31 1psfA1 GLY 53 HA2 0.08 0.11 0.39 -0.51 4.01 4.08 1psfA1 GLY 53 HA3 0.12 -0.09 0.38 -0.51 4.01 3.91 1psfA1 GLY 54 H 0.09 -0.04 0.01 -0.55 8.43 7.95 1psfA1 GLY 54 HA2 -0.27 -0.17 0.31 -0.51 4.01 3.37 1psfA1 GLY 54 HA3 0.00 0.18 0.32 -0.51 4.01 4.00 1psfA1 LEU 55 H -0.05 -0.07 0.07 -0.55 8.37 7.78 1psfA1 LEU 55 HA 0.06 0.33 0.91 -0.75 4.35 4.89 1psfA1 LEU 55 HB2 0.14 -0.16 0.21 -0.04 1.64 1.79 1psfA1 LEU 55 HB3 0.21 0.07 0.10 -0.04 1.64 1.98 1psfA1 LEU 55 HG 0.03 0.13 -0.03 -0.04 1.64 1.72 1psfA1 LEU 55 HD13 -0.04 0.01 -0.32 -0.04 0.93 0.54 1psfA1 LEU 55 HD23 -0.06 0.02 0.01 -0.04 0.89 0.81 1psfA1 ASN 56 H 0.30 0.10 0.20 -0.55 8.53 8.58 1psfA1 ASN 56 HA 0.06 0.08 0.37 -0.75 4.76 4.52 1psfA1 ASN 56 HB2 0.04 0.31 0.14 -0.04 2.88 3.34 1psfA1 ASN 56 HB3 0.00 -0.13 0.17 -0.04 2.79 2.79 1psfA1 ASN 56 HD21 0.02 0.06 -0.12 -0.04 7.03 6.95 1psfA1 ASN 56 HD22 0.02 -0.03 -0.17 -0.04 7.74 7.53 1psfA1 THR 57 H 0.36 0.03 -0.52 -0.55 8.28 7.60 1psfA1 THR 57 HA 0.30 0.32 0.74 -0.75 4.39 5.00 1psfA1 THR 57 HB 0.12 -0.02 -0.08 -0.04 4.32 4.30 1psfA1 THR 57 HG23 0.05 0.03 -0.24 -0.04 1.22 1.02 1psfA1 ASN 58 H 0.66 0.33 0.13 -0.55 8.53 9.11 1psfA1 ASN 58 HA 0.06 0.15 0.96 -0.75 4.76 5.18 1psfA1 ASN 58 HB2 0.67 -0.03 -0.02 -0.04 2.88 3.46 1psfA1 ASN 58 HB3 -0.48 0.12 -0.09 -0.04 2.79 2.31 1psfA1 ASN 58 HD21 -0.11 0.02 -0.02 -0.04 7.03 6.88 1psfA1 ASN 58 HD22 -0.50 -0.08 0.03 -0.04 7.74 7.15 1psfA1 ASN 59 H -0.23 0.09 0.12 -0.55 8.53 7.97 1psfA1 ASN 59 HA -0.06 0.16 0.35 -0.75 4.76 4.46 1psfA1 ASN 59 HB2 -0.10 -0.08 0.08 -0.04 2.88 2.74 1psfA1 ASN 59 HB3 0.08 0.20 0.05 -0.04 2.79 3.08 1psfA1 ASN 59 HD21 0.05 0.29 0.02 -0.04 7.03 7.34 1psfA1 ASN 59 HD22 0.03 -0.03 -0.06 -0.04 7.74 7.63 1psfA1 PHE 60 H 0.09 0.35 0.10 -0.55 8.34 8.33 1psfA1 PHE 60 HA -0.23 0.02 0.57 -0.75 4.62 4.23 1psfA1 PHE 60 HB2 0.07 0.08 -0.08 -0.04 3.15 3.17 1psfA1 PHE 60 HB3 0.01 0.00 -0.10 -0.04 3.06 2.93 1psfA1 PHE 60 HD2 0.02 -0.07 -0.05 -0.04 7.28 7.15 1psfA1 PHE 60 HE2 0.15 -0.05 -0.09 -0.04 7.38 7.34 1psfA1 PHE 60 HZ 0.00 -0.13 -0.11 -0.04 7.32 7.03 1psfA1 ALA 61 H 0.22 0.11 0.14 -0.55 8.40 8.32 1psfA1 ALA 61 HA 0.10 0.13 0.73 -0.75 4.34 4.55 1psfA1 ALA 61 HB3 -0.22 0.06 0.20 -0.04 1.41 1.41 1psfA1 GLU 62 H -0.12 0.19 0.23 -0.55 8.60 8.36 1psfA1 GLU 62 HA -0.01 0.11 0.45 -0.75 4.29 4.09 1psfA1 GLU 62 HB2 -0.01 -0.03 0.18 -0.04 2.09 2.19 1psfA1 GLU 62 HB3 0.01 0.05 0.09 -0.04 1.99 2.11 1psfA1 GLU 62 HG2 0.01 0.02 0.10 -0.04 2.34 2.43 1psfA1 GLU 62 HG3 -0.00 -0.03 0.18 -0.04 2.34 2.44 1psfA1 HIS 63 H -0.39 0.05 -0.02 -0.55 8.41 7.50 1psfA1 HIS 63 HA 0.04 0.17 0.44 -0.75 4.63 4.53 1psfA1 HIS 63 HB2 0.04 0.06 0.06 -0.04 3.26 3.39 1psfA1 HIS 63 HB3 0.04 0.00 0.10 -0.04 3.20 3.30 1psfA1 HIS 63 HD2 0.05 0.03 0.07 -0.04 6.97 7.07 1psfA1 HIS 63 HE1 0.19 0.01 -0.01 -0.04 7.75 7.90 1psfA1 GLU 64 H -0.24 -0.03 -0.76 -0.55 8.60 7.03 1psfA1 GLU 64 HA 0.14 0.13 0.44 -0.75 4.29 4.25 1psfA1 GLU 64 HB2 0.04 0.00 0.10 -0.04 2.09 2.20 1psfA1 GLU 64 HB3 0.02 -0.05 -0.03 -0.04 1.99 1.90 1psfA1 GLU 64 HG2 0.21 0.11 -0.03 -0.04 2.34 2.59 1psfA1 GLU 64 HG3 0.30 -0.05 -0.02 -0.04 2.34 2.53 1psfA1 LEU 65 H -0.00 0.31 -0.33 -0.55 8.37 7.80 1psfA1 LEU 65 HA -0.07 0.12 0.69 -0.75 4.35 4.34 1psfA1 LEU 65 HB2 0.01 0.05 0.00 -0.04 1.64 1.66 1psfA1 LEU 65 HB3 -0.01 -0.08 -0.16 -0.04 1.64 1.35 1psfA1 LEU 65 HG 0.03 -0.03 -0.25 -0.04 1.64 1.35 1psfA1 LEU 65 HD13 0.11 -0.01 -0.17 -0.04 0.93 0.82 1psfA1 LEU 65 HD23 -0.05 -0.01 -0.22 -0.04 0.89 0.57 1psfA1 GLU 66 H -0.02 0.34 -0.01 -0.55 8.60 8.37 1psfA1 GLU 66 HA 0.01 0.21 0.87 -0.75 4.29 4.63 1psfA1 GLU 66 HB2 0.01 0.06 -0.09 -0.04 2.09 2.03 1psfA1 GLU 66 HB3 -0.00 -0.07 0.19 -0.04 1.99 2.06 1psfA1 GLU 66 HG2 0.00 -0.02 -0.21 -0.04 2.34 2.08 1psfA1 GLU 66 HG3 0.01 0.04 -0.05 -0.04 2.34 2.31 1psfA1 VAL 67 H 0.00 0.23 -0.06 -0.55 8.24 7.86 1psfA1 VAL 67 HA -0.01 0.06 0.45 -0.75 4.13 3.87 1psfA1 VAL 67 HB 0.00 0.07 0.12 -0.04 2.12 2.27 1psfA1 VAL 67 HG13 -0.01 -0.04 -0.06 -0.04 0.97 0.82 1psfA1 VAL 67 HG23 0.00 0.05 -0.30 -0.04 0.95 0.66 1psfA1 VAL 68 H -0.02 0.36 0.37 -0.55 8.24 8.40 1psfA1 VAL 68 HA -0.01 0.21 0.81 -0.75 4.13 4.39 1psfA1 VAL 68 HB -0.01 -0.03 0.20 -0.04 2.12 2.24 1psfA1 VAL 68 HG13 -0.01 0.04 -0.07 -0.04 0.97 0.88 1psfA1 VAL 68 HG23 -0.02 -0.02 -0.03 -0.04 0.95 0.84 1psfA1 GLY 69 H -0.01 0.05 -0.36 -0.55 8.43 7.57 1psfA1 GLY 69 HA2 -0.02 0.15 0.44 -0.51 4.01 4.07 1psfA1 GLY 69 HA3 -0.02 -0.02 0.20 -0.51 4.01 3.67