============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. TYR 3 0.840 -10.173 3.259 1.059 -99.200 -91.000 HIS 4 0.900 -4.676 -2.316 -2.825 -99.200 -91.000 TYR 12 0.840 2.490 -4.677 -8.930 -99.200 -91.000 TYR 16 0.840 5.314 8.969 -0.629 -99.200 -91.000 PHE 25 1.000 -7.365 14.827 -6.683 -99.200 -91.000 HIS 29 0.900 -5.637 11.313 6.163 -99.200 -91.000 TYR 33 0.840 5.470 -2.311 8.875 -99.200 -91.000 PHE 44 1.000 -6.478 -3.364 3.577 -99.200 -91.000 HIS 45 0.900 -3.771 -11.541 1.095 -99.200 -91.000 TRP 51 1.040 3.940 3.684 -3.842 -99.200 -91.000 TRP6 51 1.020 6.200 4.180 -3.381 -99.200 -91.000 TYR 59 0.840 6.558 -6.474 -1.918 -99.200 -91.000 PHE 70 1.000 6.344 -17.709 -1.813 -99.200 -91.000 TYR 78 0.840 11.987 -6.446 -0.436 -99.200 -91.000 TRP 88 1.040 6.005 -0.288 -6.354 -99.200 -91.000 TRP6 88 1.020 6.936 -2.304 -7.151 -99.200 -91.000 TYR 91 0.840 -2.262 -1.303 1.213 -99.200 -91.000 TYR 93 0.840 -6.788 5.754 8.202 -99.200 -91.000 HIS 96 0.900 -16.628 9.434 9.159 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1o7cT19 GLY 1 HA2 -0.24 0.11 0.05 -0.51 4.01 3.42 1o7cT19 GLY 1 HA3 -0.16 -0.01 0.09 -0.51 4.01 3.42 1o7cT19 VAL 2 H -0.17 0.13 0.08 -0.55 8.24 7.73 1o7cT19 VAL 2 HA 0.01 0.07 0.83 -0.75 4.13 4.28 1o7cT19 VAL 2 HB 0.71 -0.07 0.01 -0.04 2.12 2.72 1o7cT19 VAL 2 HG13 0.17 -0.01 0.02 -0.04 0.97 1.11 1o7cT19 VAL 2 HG23 0.39 -0.03 -0.13 -0.04 0.95 1.14 1o7cT19 TYR 3 H 0.08 0.74 0.39 -0.55 8.29 8.95 1o7cT19 TYR 3 HA -0.31 0.06 0.57 -0.75 4.56 4.13 1o7cT19 TYR 3 HB2 0.04 -0.11 0.18 -0.04 3.06 3.12 1o7cT19 TYR 3 HB3 -0.11 0.14 -0.14 -0.04 2.98 2.82 1o7cT19 TYR 3 HD2 0.02 0.15 -0.09 -0.04 7.15 7.19 1o7cT19 TYR 3 HE2 0.01 -0.08 -0.12 -0.04 6.85 6.62 1o7cT19 HIS 4 H 0.66 0.15 0.17 -0.55 8.41 8.85 1o7cT19 HIS 4 HA 0.22 0.12 0.95 -0.75 4.63 5.17 1o7cT19 HIS 4 HB2 0.54 0.01 0.00 -0.04 3.26 3.77 1o7cT19 HIS 4 HB3 0.32 0.02 0.03 -0.04 3.20 3.52 1o7cT19 HIS 4 HD2 -1.72 0.00 -0.07 -0.04 6.97 5.14 1o7cT19 HIS 4 HE1 -0.01 -0.07 -0.15 -0.04 7.75 7.48 1o7cT19 ARG 5 H -1.13 0.37 0.36 -0.55 8.46 7.51 1o7cT19 ARG 5 HA -0.05 0.05 0.56 -0.75 4.34 4.16 1o7cT19 ARG 5 HB2 -0.15 -0.07 -0.19 -0.04 1.90 1.45 1o7cT19 ARG 5 HB3 -0.07 0.04 -0.07 -0.04 1.80 1.66 1o7cT19 ARG 5 HG2 0.19 0.27 0.23 -0.04 1.67 2.32 1o7cT19 ARG 5 HG3 0.10 -0.04 -0.11 -0.04 1.67 1.58 1o7cT19 ARG 5 HD2 0.02 0.03 -0.03 -0.04 3.22 3.20 1o7cT19 ARG 5 HD3 0.08 -0.03 0.03 -0.04 3.22 3.26 1o7cT19 GLU 6 H -0.03 0.17 0.08 -0.55 8.60 8.26 1o7cT19 GLU 6 HA -0.03 0.10 0.90 -0.75 4.29 4.50 1o7cT19 GLU 6 HB2 0.04 -0.11 0.01 -0.04 2.09 1.99 1o7cT19 GLU 6 HB3 0.05 0.02 -0.04 -0.04 1.99 1.98 1o7cT19 GLU 6 HG2 0.01 0.25 -0.40 -0.04 2.34 2.15 1o7cT19 GLU 6 HG3 0.03 0.00 -0.11 -0.04 2.34 2.22 1o7cT19 ALA 7 H 0.03 0.16 -0.08 -0.55 8.40 7.97 1o7cT19 ALA 7 HA -0.00 0.18 0.69 -0.75 4.34 4.46 1o7cT19 ALA 7 HB3 0.03 0.07 0.01 -0.04 1.41 1.47 1o7cT19 ARG 8 H -0.02 0.17 0.10 -0.55 8.46 8.15 1o7cT19 ARG 8 HA -0.01 0.10 0.27 -0.75 4.34 3.94 1o7cT19 ARG 8 HB2 -0.03 -0.05 0.09 -0.04 1.90 1.86 1o7cT19 ARG 8 HB3 -0.02 0.05 -0.00 -0.04 1.80 1.79 1o7cT19 ARG 8 HG2 -0.05 0.02 0.02 -0.04 1.67 1.62 1o7cT19 ARG 8 HG3 -0.03 0.04 0.03 -0.04 1.67 1.66 1o7cT19 ARG 8 HD2 -0.06 0.05 -0.00 -0.04 3.22 3.16 1o7cT19 ARG 8 HD3 -0.06 -0.10 0.09 -0.04 3.22 3.11 1o7cT19 SER 9 H -0.00 -0.11 -0.57 -0.55 8.46 7.23 1o7cT19 SER 9 HA -0.00 0.17 0.70 -0.75 4.49 4.61 1o7cT19 SER 9 HB2 0.00 -0.04 0.04 -0.04 3.95 3.91 1o7cT19 SER 9 HB3 -0.00 0.04 -0.04 -0.04 3.93 3.89 1o7cT19 GLY 10 H 0.01 -0.03 -0.04 -0.55 8.43 7.83 1o7cT19 GLY 10 HA2 0.01 0.15 0.39 -0.51 4.01 4.04 1o7cT19 GLY 10 HA3 0.01 0.07 0.29 -0.51 4.01 3.87 1o7cT19 LYS 11 H -0.00 0.16 0.12 -0.55 8.42 8.14 1o7cT19 LYS 11 HA 0.08 -0.08 0.44 -0.75 4.32 4.01 1o7cT19 LYS 11 HB2 -0.01 0.01 0.11 -0.04 1.87 1.93 1o7cT19 LYS 11 HB3 -0.11 0.05 0.08 -0.04 1.79 1.77 1o7cT19 LYS 11 HG2 -0.08 -0.04 -0.08 -0.04 1.46 1.22 1o7cT19 LYS 11 HG3 -0.06 0.01 -0.02 -0.04 1.46 1.36 1o7cT19 LYS 11 HD2 -0.37 0.01 -0.04 -0.04 1.69 1.25 1o7cT19 LYS 11 HD3 -1.50 0.01 -0.14 -0.04 1.68 0.01 1o7cT19 LYS 11 HE2 -0.56 -0.11 0.03 -0.04 2.99 2.31 1o7cT19 LYS 11 HE3 -0.20 0.03 0.01 -0.04 2.99 2.79 1o7cT19 TYR 12 H 0.35 0.11 0.06 -0.55 8.29 8.26 1o7cT19 TYR 12 HA 0.06 -0.12 0.24 -0.75 4.56 3.98 1o7cT19 TYR 12 HB2 -0.01 0.21 -0.16 -0.04 3.06 3.07 1o7cT19 TYR 12 HB3 -0.12 0.04 0.14 -0.04 2.98 3.00 1o7cT19 TYR 12 HD2 0.10 -0.03 -0.01 -0.04 7.15 7.17 1o7cT19 TYR 12 HE2 0.16 -0.05 0.02 -0.04 6.85 6.92 1o7cT19 LYS 13 H 0.15 0.20 0.25 -0.55 8.42 8.46 1o7cT19 LYS 13 HA -0.00 0.15 0.54 -0.75 4.32 4.25 1o7cT19 LYS 13 HB2 0.04 0.17 -0.10 -0.04 1.87 1.94 1o7cT19 LYS 13 HB3 0.02 -0.11 0.12 -0.04 1.79 1.77 1o7cT19 LYS 13 HG2 0.00 0.07 0.11 -0.04 1.46 1.60 1o7cT19 LYS 13 HG3 0.04 0.21 -0.49 -0.04 1.46 1.17 1o7cT19 LYS 13 HD2 0.01 -0.17 -0.05 -0.04 1.69 1.44 1o7cT19 LYS 13 HD3 -0.00 -0.01 -0.02 -0.04 1.68 1.60 1o7cT19 LYS 13 HE2 0.01 -0.01 -0.28 -0.04 2.99 2.67 1o7cT19 LYS 13 HE3 0.00 -0.03 -0.15 -0.04 2.99 2.77 1o7cT19 LEU 14 H 0.16 0.14 0.23 -0.55 8.37 8.35 1o7cT19 LEU 14 HA 0.06 0.17 0.91 -0.75 4.35 4.74 1o7cT19 LEU 14 HB2 0.21 0.04 -0.10 -0.04 1.64 1.75 1o7cT19 LEU 14 HB3 0.17 -0.01 -0.27 -0.04 1.64 1.49 1o7cT19 LEU 14 HG 0.04 -0.03 -0.24 -0.04 1.64 1.38 1o7cT19 LEU 14 HD13 0.03 0.03 -0.54 -0.04 0.93 0.41 1o7cT19 LEU 14 HD23 -0.01 -0.01 -0.23 -0.04 0.89 0.61 1o7cT19 THR 15 H 0.01 0.12 0.18 -0.55 8.28 8.04 1o7cT19 THR 15 HA 0.32 0.24 0.77 -0.75 4.39 4.96 1o7cT19 THR 15 HB 0.01 0.45 0.27 -0.04 4.32 5.02 1o7cT19 THR 15 HG23 0.03 0.01 -0.09 -0.04 1.22 1.13 1o7cT19 TYR 16 H -1.57 0.26 0.16 -0.55 8.29 6.59 1o7cT19 TYR 16 HA -1.42 0.05 0.30 -0.75 4.56 2.74 1o7cT19 TYR 16 HB2 -2.75 0.03 0.12 -0.04 3.06 0.42 1o7cT19 TYR 16 HB3 -0.92 -0.03 0.16 -0.04 2.98 2.15 1o7cT19 TYR 16 HD2 -0.14 -0.06 -0.09 -0.04 7.15 6.83 1o7cT19 TYR 16 HE2 -0.00 0.19 -0.08 -0.04 6.85 6.92 1o7cT19 ALA 17 H -0.30 0.13 -0.46 -0.55 8.40 7.22 1o7cT19 ALA 17 HA -0.31 0.12 0.48 -0.75 4.34 3.87 1o7cT19 ALA 17 HB3 -0.08 0.02 0.05 -0.04 1.41 1.35 1o7cT19 GLU 18 H -0.17 0.11 0.02 -0.55 8.60 8.01 1o7cT19 GLU 18 HA -0.07 0.11 0.51 -0.75 4.29 4.09 1o7cT19 GLU 18 HB2 -0.05 -0.28 0.26 -0.04 2.09 1.98 1o7cT19 GLU 18 HB3 -0.05 0.06 0.06 -0.04 1.99 2.01 1o7cT19 GLU 18 HG2 -0.04 0.06 0.05 -0.04 2.34 2.37 1o7cT19 GLU 18 HG3 -0.06 -0.05 0.11 -0.04 2.34 2.30 1o7cT19 ALA 19 H -0.17 0.79 -0.09 -0.55 8.40 8.38 1o7cT19 ALA 19 HA -0.01 0.03 0.19 -0.75 4.34 3.80 1o7cT19 ALA 19 HB3 -0.01 0.03 -0.22 -0.04 1.41 1.18 1o7cT19 LYS 20 H -0.28 0.41 -0.45 -0.55 8.42 7.54 1o7cT19 LYS 20 HA -0.08 -0.01 0.44 -0.75 4.32 3.91 1o7cT19 LYS 20 HB2 -0.52 0.16 0.13 -0.04 1.87 1.60 1o7cT19 LYS 20 HB3 -0.28 0.06 0.10 -0.04 1.79 1.63 1o7cT19 LYS 20 HG2 -0.08 0.02 -0.12 -0.04 1.46 1.24 1o7cT19 LYS 20 HG3 -0.09 -0.10 0.04 -0.04 1.46 1.26 1o7cT19 LYS 20 HD2 -0.30 0.02 -0.02 -0.04 1.69 1.34 1o7cT19 LYS 20 HD3 -0.27 0.01 -0.02 -0.04 1.68 1.36 1o7cT19 LYS 20 HE2 -0.00 -0.00 -0.02 -0.04 2.99 2.92 1o7cT19 LYS 20 HE3 0.01 -0.02 -0.03 -0.04 2.99 2.91 1o7cT19 ALA 21 H -0.11 0.50 -0.09 -0.55 8.40 8.16 1o7cT19 ALA 21 HA 0.07 0.03 0.30 -0.75 4.34 3.99 1o7cT19 ALA 21 HB3 0.05 0.01 0.13 -0.04 1.41 1.56 1o7cT19 VAL 22 H -0.02 0.53 -0.48 -0.55 8.24 7.73 1o7cT19 VAL 22 HA -0.06 0.08 0.51 -0.75 4.13 3.90 1o7cT19 VAL 22 HB -0.04 0.09 0.05 -0.04 2.12 2.18 1o7cT19 VAL 22 HG13 -0.03 0.00 -0.21 -0.04 0.97 0.68 1o7cT19 VAL 22 HG23 -0.15 -0.00 -0.03 -0.04 0.95 0.72 1o7cT19 CYS 23 H 0.01 0.55 -0.03 -0.55 8.50 8.48 1o7cT19 CYS 23 HA 0.03 0.05 0.31 -0.75 4.58 4.22 1o7cT19 CYS 23 HB2 0.02 0.06 0.05 -0.04 2.97 3.05 1o7cT19 CYS 23 HB3 0.02 -0.12 -0.24 -0.04 2.97 2.59 1o7cT19 GLU 24 H 0.06 0.74 -0.41 -0.55 8.60 8.44 1o7cT19 GLU 24 HA 0.02 0.31 0.43 -0.75 4.29 4.30 1o7cT19 GLU 24 HB2 0.04 -0.18 -0.04 -0.04 2.09 1.87 1o7cT19 GLU 24 HB3 0.04 0.01 -0.14 -0.04 1.99 1.85 1o7cT19 GLU 24 HG2 0.03 -0.07 -0.01 -0.04 2.34 2.24 1o7cT19 GLU 24 HG3 0.08 0.32 0.14 -0.04 2.34 2.85 1o7cT19 PHE 25 H 0.20 0.12 -0.64 -0.55 8.34 7.46 1o7cT19 PHE 25 HA -0.01 -0.01 0.44 -0.75 4.62 4.28 1o7cT19 PHE 25 HB2 -0.01 0.09 0.49 -0.04 3.15 3.68 1o7cT19 PHE 25 HB3 0.00 -0.06 0.06 -0.04 3.06 3.02 1o7cT19 PHE 25 HD2 -0.01 0.13 -0.02 -0.04 7.28 7.34 1o7cT19 PHE 25 HE2 -0.01 -0.04 -0.01 -0.04 7.38 7.28 1o7cT19 PHE 25 HZ -0.01 -0.04 0.00 -0.04 7.32 7.24 1o7cT19 GLU 26 H 0.14 0.23 -0.41 -0.55 8.60 8.01 1o7cT19 GLU 26 HA 0.03 0.18 0.80 -0.75 4.29 4.55 1o7cT19 GLU 26 HB2 0.08 0.02 0.11 -0.04 2.09 2.25 1o7cT19 GLU 26 HB3 0.06 -0.01 0.09 -0.04 1.99 2.08 1o7cT19 GLU 26 HG2 0.16 0.02 -0.13 -0.04 2.34 2.35 1o7cT19 GLU 26 HG3 0.18 0.02 -0.08 -0.04 2.34 2.43 1o7cT19 GLY 27 H -0.01 0.39 -0.35 -0.55 8.43 7.91 1o7cT19 GLY 27 HA2 0.01 -0.04 0.36 -0.51 4.01 3.83 1o7cT19 GLY 27 HA3 0.01 0.04 0.32 -0.51 4.01 3.87 1o7cT19 GLY 28 H -0.02 -0.08 -0.66 -0.55 8.43 7.13 1o7cT19 GLY 28 HA2 -0.11 0.12 0.36 -0.51 4.01 3.86 1o7cT19 GLY 28 HA3 -0.48 0.12 0.94 -0.51 4.01 4.08 1o7cT19 HIS 29 H -0.18 0.62 0.27 -0.55 8.41 8.58 1o7cT19 HIS 29 HA 0.04 0.01 0.49 -0.75 4.63 4.42 1o7cT19 HIS 29 HB2 0.00 -0.03 -0.17 -0.04 3.26 3.03 1o7cT19 HIS 29 HB3 0.02 -0.02 0.02 -0.04 3.20 3.18 1o7cT19 HIS 29 HD2 0.09 -0.06 -0.14 -0.04 6.97 6.82 1o7cT19 HIS 29 HE1 0.07 0.03 -0.05 -0.04 7.75 7.75 1o7cT19 LEU 30 H 0.10 0.08 0.04 -0.55 8.37 8.04 1o7cT19 LEU 30 HA 0.12 0.25 0.68 -0.75 4.35 4.64 1o7cT19 LEU 30 HB2 0.12 -0.04 -0.06 -0.04 1.64 1.62 1o7cT19 LEU 30 HB3 0.04 -0.11 0.04 -0.04 1.64 1.57 1o7cT19 LEU 30 HG 0.17 0.01 -0.16 -0.04 1.64 1.62 1o7cT19 LEU 30 HD13 0.33 -0.06 -0.30 -0.04 0.93 0.86 1o7cT19 LEU 30 HD23 0.06 -0.04 -0.10 -0.04 0.89 0.77 1o7cT19 ALA 31 H 0.22 0.64 0.26 -0.55 8.40 8.97 1o7cT19 ALA 31 HA 0.10 -0.01 0.31 -0.75 4.34 3.99 1o7cT19 ALA 31 HB3 0.22 0.02 0.01 -0.04 1.41 1.62 1o7cT19 THR 32 H 0.04 0.04 0.14 -0.55 8.28 7.96 1o7cT19 THR 32 HA 0.13 0.00 1.04 -0.75 4.39 4.81 1o7cT19 THR 32 HB 0.09 -0.17 0.31 -0.04 4.32 4.50 1o7cT19 THR 32 HG23 0.04 0.07 -0.00 -0.04 1.22 1.28 1o7cT19 TYR 33 H 0.16 0.09 0.18 -0.55 8.29 8.17 1o7cT19 TYR 33 HA -0.06 0.24 0.51 -0.75 4.56 4.50 1o7cT19 TYR 33 HB2 -0.04 0.06 0.03 -0.04 3.06 3.08 1o7cT19 TYR 33 HB3 -0.02 -0.09 0.22 -0.04 2.98 3.04 1o7cT19 TYR 33 HD2 -0.06 -0.04 -0.01 -0.04 7.15 7.00 1o7cT19 TYR 33 HE2 -0.07 0.06 0.01 -0.04 6.85 6.80 1o7cT19 LYS 34 H 0.08 0.12 0.13 -0.55 8.42 8.19 1o7cT19 LYS 34 HA -0.49 0.12 0.37 -0.75 4.32 3.57 1o7cT19 LYS 34 HB2 -0.03 -0.01 0.06 -0.04 1.87 1.85 1o7cT19 LYS 34 HB3 -0.08 0.11 0.07 -0.04 1.79 1.85 1o7cT19 LYS 34 HG2 0.07 0.09 0.07 -0.04 1.46 1.65 1o7cT19 LYS 34 HG3 0.24 -0.14 0.16 -0.04 1.46 1.68 1o7cT19 LYS 34 HD2 0.09 -0.01 0.06 -0.04 1.69 1.79 1o7cT19 LYS 34 HD3 0.03 -0.00 0.05 -0.04 1.68 1.72 1o7cT19 LYS 34 HE2 0.01 0.04 0.02 -0.04 2.99 3.02 1o7cT19 LYS 34 HE3 0.04 0.02 0.03 -0.04 2.99 3.04 1o7cT19 GLN 35 H -0.05 -0.07 -0.48 -0.55 8.47 7.32 1o7cT19 GLN 35 HA -0.02 0.15 0.39 -0.75 4.36 4.12 1o7cT19 GLN 35 HB2 -0.00 -0.24 0.05 -0.04 2.15 1.91 1o7cT19 GLN 35 HB3 0.04 0.16 -0.03 -0.04 2.02 2.15 1o7cT19 GLN 35 HG2 -0.04 0.12 -0.02 -0.04 2.40 2.42 1o7cT19 GLN 35 HG3 -0.03 -0.14 0.00 -0.04 2.39 2.18 1o7cT19 GLN 35 HE21 -0.10 0.01 -0.03 -0.04 6.97 6.80 1o7cT19 GLN 35 HE22 -0.19 0.08 -0.05 -0.04 7.69 7.50 1o7cT19 LEU 36 H -0.08 0.27 -0.27 -0.55 8.37 7.74 1o7cT19 LEU 36 HA -0.02 0.06 0.33 -0.75 4.35 3.96 1o7cT19 LEU 36 HB2 -0.22 0.40 0.23 -0.04 1.64 2.00 1o7cT19 LEU 36 HB3 -0.24 -0.03 0.10 -0.04 1.64 1.42 1o7cT19 LEU 36 HG -1.03 0.02 -0.03 -0.04 1.64 0.56 1o7cT19 LEU 36 HD13 -0.46 -0.02 -0.12 -0.04 0.93 0.29 1o7cT19 LEU 36 HD23 -0.73 -0.01 -0.07 -0.04 0.89 0.04 1o7cT19 GLU 37 H -0.24 0.56 -0.35 -0.55 8.60 8.03 1o7cT19 GLU 37 HA -0.17 0.02 0.40 -0.75 4.29 3.79 1o7cT19 GLU 37 HB2 -0.52 -0.04 0.06 -0.04 2.09 1.54 1o7cT19 GLU 37 HB3 -0.25 0.23 0.22 -0.04 1.99 2.15 1o7cT19 GLU 37 HG2 -0.19 -0.00 -0.00 -0.04 2.34 2.11 1o7cT19 GLU 37 HG3 -0.13 0.01 -0.15 -0.04 2.34 2.03 1o7cT19 ALA 38 H -0.09 0.53 0.01 -0.55 8.40 8.30 1o7cT19 ALA 38 HA -0.03 0.01 0.38 -0.75 4.34 3.95 1o7cT19 ALA 38 HB3 -0.01 0.03 0.12 -0.04 1.41 1.51 1o7cT19 ALA 39 H 0.03 0.23 -0.87 -0.55 8.40 7.24 1o7cT19 ALA 39 HA 0.08 0.12 0.69 -0.75 4.34 4.47 1o7cT19 ALA 39 HB3 0.24 0.03 0.05 -0.04 1.41 1.69 1o7cT19 ARG 40 H 0.03 0.48 0.10 -0.55 8.46 8.51 1o7cT19 ARG 40 HA 0.14 0.11 0.62 -0.75 4.34 4.45 1o7cT19 ARG 40 HB2 -0.10 -0.02 0.06 -0.04 1.90 1.79 1o7cT19 ARG 40 HB3 -0.06 0.06 0.29 -0.04 1.80 2.04 1o7cT19 ARG 40 HG2 -0.02 -0.08 -0.14 -0.04 1.67 1.39 1o7cT19 ARG 40 HG3 -0.10 -0.05 -0.22 -0.04 1.67 1.26 1o7cT19 ARG 40 HD2 -0.08 -0.20 0.03 -0.04 3.22 2.93 1o7cT19 ARG 40 HD3 -0.06 0.02 -0.08 -0.04 3.22 3.07 1o7cT19 LYS 41 H 0.01 0.55 -0.11 -0.55 8.42 8.31 1o7cT19 LYS 41 HA 0.00 0.07 0.42 -0.75 4.32 4.06 1o7cT19 LYS 41 HB2 0.00 0.11 -0.01 -0.04 1.87 1.93 1o7cT19 LYS 41 HB3 -0.01 -0.03 0.08 -0.04 1.79 1.79 1o7cT19 LYS 41 HG2 -0.03 -0.05 -0.01 -0.04 1.46 1.34 1o7cT19 LYS 41 HG3 -0.03 0.15 -0.08 -0.04 1.46 1.47 1o7cT19 LYS 41 HD2 -0.02 0.02 -0.01 -0.04 1.69 1.64 1o7cT19 LYS 41 HD3 -0.03 -0.02 -0.01 -0.04 1.68 1.58 1o7cT19 LYS 41 HE2 -0.04 -0.03 -0.04 -0.04 2.99 2.84 1o7cT19 LYS 41 HE3 -0.07 -0.05 -0.18 -0.04 2.99 2.65 1o7cT19 ILE 42 H 0.05 0.17 -0.72 -0.55 8.25 7.20 1o7cT19 ILE 42 HA 0.02 0.11 0.62 -0.75 4.18 4.18 1o7cT19 ILE 42 HB 0.01 -0.04 0.11 -0.04 1.89 1.93 1o7cT19 ILE 42 HG12 0.05 0.08 0.19 -0.04 1.49 1.77 1o7cT19 ILE 42 HG13 0.07 -0.07 -0.25 -0.04 1.21 0.92 1o7cT19 ILE 42 HG23 0.02 0.00 0.06 -0.04 0.93 0.97 1o7cT19 ILE 42 HD13 -0.03 -0.02 -0.06 -0.04 0.88 0.73 1o7cT19 GLY 43 H 0.09 0.13 -0.34 -0.55 8.43 7.76 1o7cT19 GLY 43 HA2 0.07 0.18 0.87 -0.51 4.01 4.61 1o7cT19 GLY 43 HA3 0.08 0.00 0.19 -0.51 4.01 3.77 1o7cT19 PHE 44 H 0.21 0.11 0.23 -0.55 8.34 8.34 1o7cT19 PHE 44 HA 0.09 0.08 0.59 -0.75 4.62 4.62 1o7cT19 PHE 44 HB2 0.04 0.25 -0.05 -0.04 3.15 3.35 1o7cT19 PHE 44 HB3 0.01 -0.12 -0.24 -0.04 3.06 2.68 1o7cT19 PHE 44 HD2 0.07 -0.00 -0.11 -0.04 7.28 7.20 1o7cT19 PHE 44 HE2 0.21 -0.02 -0.21 -0.04 7.38 7.33 1o7cT19 PHE 44 HZ 0.52 -0.09 -0.42 -0.04 7.32 7.29 1o7cT19 HIS 45 H 0.38 0.34 0.19 -0.55 8.41 8.77 1o7cT19 HIS 45 HA -0.03 0.15 0.84 -0.75 4.63 4.84 1o7cT19 HIS 45 HB2 0.04 -0.02 -0.08 -0.04 3.26 3.16 1o7cT19 HIS 45 HB3 0.06 0.09 0.15 -0.04 3.20 3.45 1o7cT19 HIS 45 HD2 0.00 -0.10 0.13 -0.04 6.97 6.95 1o7cT19 HIS 45 HE1 -0.02 -0.07 -0.01 -0.04 7.75 7.61 1o7cT19 VAL 46 H 0.05 0.42 0.01 -0.55 8.24 8.17 1o7cT19 VAL 46 HA 0.03 0.13 0.78 -0.75 4.13 4.32 1o7cT19 VAL 46 HB -0.41 0.02 0.08 -0.04 2.12 1.77 1o7cT19 VAL 46 HG13 -0.58 -0.01 -0.04 -0.04 0.97 0.31 1o7cT19 VAL 46 HG23 -0.11 0.03 -0.31 -0.04 0.95 0.51 1o7cT19 CYS 47 H 0.13 0.18 -0.00 -0.55 8.50 8.25 1o7cT19 CYS 47 HA 0.08 0.07 0.36 -0.75 4.58 4.34 1o7cT19 CYS 47 HB2 0.19 0.04 0.13 -0.04 2.97 3.29 1o7cT19 CYS 47 HB3 0.03 0.05 0.20 -0.04 2.97 3.21 1o7cT19 ALA 48 H 0.07 0.36 0.24 -0.55 8.40 8.53 1o7cT19 ALA 48 HA 0.21 -0.03 0.33 -0.75 4.34 4.10 1o7cT19 ALA 48 HB3 0.11 0.05 -0.19 -0.04 1.41 1.34 1o7cT19 ALA 49 H 0.20 0.13 0.07 -0.55 8.40 8.24 1o7cT19 ALA 49 HA 0.22 0.29 0.27 -0.75 4.34 4.37 1o7cT19 ALA 49 HB3 -0.59 -0.01 0.06 -0.04 1.41 0.82 1o7cT19 GLY 50 H 0.16 0.57 0.45 -0.55 8.43 9.05 1o7cT19 GLY 50 HA2 0.13 0.07 0.32 -0.51 4.01 4.01 1o7cT19 GLY 50 HA3 0.10 -0.04 0.68 -0.51 4.01 4.23 1o7cT19 TRP 51 H 0.28 0.39 0.07 -0.55 7.97 8.16 1o7cT19 TRP 51 HA 0.16 -0.06 0.28 -0.75 4.62 4.24 1o7cT19 TRP 51 HB2 0.17 -0.01 0.12 -0.04 3.23 3.47 1o7cT19 TRP 51 HB3 0.28 0.04 -0.01 -0.04 3.23 3.49 1o7cT19 TRP 51 HD1 0.22 0.40 -0.03 -0.04 7.22 7.76 1o7cT19 TRP 51 HE1 0.34 0.31 0.08 -0.04 10.20 10.88 1o7cT19 TRP 51 HE3 0.21 0.06 -0.28 -0.04 7.59 7.54 1o7cT19 TRP 51 HZ2 0.33 0.04 -0.01 -0.04 7.44 7.76 1o7cT19 TRP 51 HZ3 -0.02 0.41 -0.04 -0.04 7.13 7.45 1o7cT19 TRP 51 HH2 0.16 0.02 -0.10 -0.04 7.19 7.22 1o7cT19 MET 52 H 0.61 0.21 0.20 -0.55 8.47 8.94 1o7cT19 MET 52 HA 0.30 0.39 0.50 -0.75 4.52 4.96 1o7cT19 MET 52 HB2 0.17 -0.48 0.06 -0.04 2.15 1.86 1o7cT19 MET 52 HB3 0.20 0.29 0.04 -0.04 2.03 2.52 1o7cT19 MET 52 HG2 0.21 0.35 -0.57 -0.04 2.63 2.57 1o7cT19 MET 52 HG3 0.12 0.12 -0.20 -0.04 2.56 2.56 1o7cT19 MET 52 HE3 0.03 -0.06 -0.29 -0.04 2.10 1.74 1o7cT19 ALA 53 H 0.17 0.07 0.28 -0.55 8.40 8.37 1o7cT19 ALA 53 HA 0.11 0.08 0.42 -0.75 4.34 4.19 1o7cT19 ALA 53 HB3 0.08 -0.05 0.14 -0.04 1.41 1.53 1o7cT19 LYS 54 H 0.05 0.12 0.21 -0.55 8.42 8.25 1o7cT19 LYS 54 HA 0.15 0.17 0.43 -0.75 4.32 4.32 1o7cT19 LYS 54 HB2 0.01 -0.06 0.18 -0.04 1.87 1.96 1o7cT19 LYS 54 HB3 -0.03 0.02 0.07 -0.04 1.79 1.81 1o7cT19 LYS 54 HG2 0.02 0.02 0.07 -0.04 1.46 1.53 1o7cT19 LYS 54 HG3 0.08 0.06 0.12 -0.04 1.46 1.67 1o7cT19 LYS 54 HD2 0.06 0.05 0.00 -0.04 1.69 1.76 1o7cT19 LYS 54 HD3 0.04 -0.08 0.06 -0.04 1.68 1.65 1o7cT19 LYS 54 HE2 0.02 0.00 0.03 -0.04 2.99 3.00 1o7cT19 LYS 54 HE3 0.03 0.04 0.02 -0.04 2.99 3.03 1o7cT19 GLY 55 H -0.00 -0.18 -0.57 -0.55 8.43 7.13 1o7cT19 GLY 55 HA2 -0.42 0.07 0.58 -0.51 4.01 3.73 1o7cT19 GLY 55 HA3 -0.96 0.05 0.24 -0.51 4.01 2.82 1o7cT19 ARG 56 H 0.10 -0.09 0.15 -0.55 8.46 8.07 1o7cT19 ARG 56 HA 0.02 0.08 0.57 -0.75 4.34 4.26 1o7cT19 ARG 56 HB2 0.03 -0.10 0.05 -0.04 1.90 1.84 1o7cT19 ARG 56 HB3 -0.03 0.03 -0.19 -0.04 1.80 1.58 1o7cT19 ARG 56 HG2 -0.09 -0.02 -0.03 -0.04 1.67 1.49 1o7cT19 ARG 56 HG3 -0.03 -0.06 -0.04 -0.04 1.67 1.51 1o7cT19 ARG 56 HD2 -0.04 -0.01 0.02 -0.04 3.22 3.15 1o7cT19 ARG 56 HD3 -0.10 0.00 -0.02 -0.04 3.22 3.07 1o7cT19 VAL 57 H -0.19 0.21 0.02 -0.55 8.24 7.73 1o7cT19 VAL 57 HA -0.14 0.27 0.76 -0.75 4.13 4.27 1o7cT19 VAL 57 HB -1.23 -0.03 -0.18 -0.04 2.12 0.64 1o7cT19 VAL 57 HG13 -1.05 0.02 -0.03 -0.04 0.97 -0.13 1o7cT19 VAL 57 HG23 -1.01 0.05 -0.36 -0.04 0.95 -0.42 1o7cT19 GLY 58 H -0.12 0.44 -0.03 -0.55 8.43 8.17 1o7cT19 GLY 58 HA2 -0.26 -0.08 -0.09 -0.51 4.01 3.08 1o7cT19 GLY 58 HA3 -0.64 0.32 0.76 -0.51 4.01 3.94 1o7cT19 TYR 59 H -0.44 0.16 -0.21 -0.55 8.29 7.26 1o7cT19 TYR 59 HA -0.02 0.24 0.82 -0.75 4.56 4.85 1o7cT19 TYR 59 HB2 -0.02 0.09 0.21 -0.04 3.06 3.30 1o7cT19 TYR 59 HB3 -0.01 -0.05 -0.02 -0.04 2.98 2.85 1o7cT19 TYR 59 HD2 -0.09 0.03 -0.29 -0.04 7.15 6.76 1o7cT19 TYR 59 HE2 -0.33 -0.02 -0.07 -0.04 6.85 6.39 1o7cT19 PRO 60 HA -0.06 -0.07 0.21 -0.51 4.44 4.00 1o7cT19 PRO 60 HB2 -0.18 0.07 -0.01 -0.04 2.28 2.12 1o7cT19 PRO 60 HB3 -0.17 0.00 -0.04 -0.04 2.02 1.77 1o7cT19 PRO 60 HG2 -0.18 0.10 0.01 -0.04 2.03 1.92 1o7cT19 PRO 60 HG3 -0.06 -0.07 -0.07 -0.04 2.03 1.78 1o7cT19 PRO 60 HD2 0.22 0.26 0.16 -0.04 3.68 4.28 1o7cT19 PRO 60 HD3 0.10 0.08 -0.63 -0.04 3.65 3.16 1o7cT19 ILE 61 H -0.12 0.12 -0.07 -0.55 8.25 7.63 1o7cT19 ILE 61 HA -0.56 0.03 0.83 -0.75 4.18 3.73 1o7cT19 ILE 61 HB -0.18 0.09 -0.02 -0.04 1.89 1.74 1o7cT19 ILE 61 HG12 -0.06 0.24 -0.40 -0.04 1.49 1.22 1o7cT19 ILE 61 HG13 -0.09 -0.06 -0.10 -0.04 1.21 0.92 1o7cT19 ILE 61 HG23 -0.50 -0.05 -0.15 -0.04 0.93 0.19 1o7cT19 ILE 61 HD13 -0.10 0.02 -0.22 -0.04 0.88 0.54 1o7cT19 VAL 62 H -0.84 0.08 0.09 -0.55 8.24 7.01 1o7cT19 VAL 62 HA -0.07 0.19 0.82 -0.75 4.13 4.32 1o7cT19 VAL 62 HB 0.18 -0.09 0.07 -0.04 2.12 2.24 1o7cT19 VAL 62 HG13 0.06 0.01 -0.18 -0.04 0.97 0.83 1o7cT19 VAL 62 HG23 0.07 0.08 -0.47 -0.04 0.95 0.59 1o7cT19 LYS 63 H 0.16 0.07 0.14 -0.55 8.42 8.24 1o7cT19 LYS 63 HA 0.00 0.20 0.90 -0.75 4.32 4.67 1o7cT19 LYS 63 HB2 0.11 -0.05 0.08 -0.04 1.87 1.97 1o7cT19 LYS 63 HB3 0.05 0.08 -0.01 -0.04 1.79 1.87 1o7cT19 LYS 63 HG2 0.02 0.06 -0.02 -0.04 1.46 1.48 1o7cT19 LYS 63 HG3 0.04 -0.01 -0.07 -0.04 1.46 1.38 1o7cT19 LYS 63 HD2 0.02 0.01 -0.01 -0.04 1.69 1.68 1o7cT19 LYS 63 HD3 0.01 -0.02 0.00 -0.04 1.68 1.63 1o7cT19 LYS 63 HE2 0.02 0.00 -0.02 -0.04 2.99 2.95 1o7cT19 LYS 63 HE3 0.03 0.01 -0.01 -0.04 2.99 2.97 1o7cT19 PRO 64 HA -0.09 0.04 0.19 -0.51 4.44 4.07 1o7cT19 PRO 64 HB2 -0.02 0.05 -0.00 -0.04 2.28 2.27 1o7cT19 PRO 64 HB3 -0.06 -0.04 0.11 -0.04 2.02 1.98 1o7cT19 PRO 64 HG2 -0.01 0.05 0.04 -0.04 2.03 2.06 1o7cT19 PRO 64 HG3 -0.04 0.04 0.03 -0.04 2.03 2.02 1o7cT19 PRO 64 HD2 0.00 0.12 0.13 -0.04 3.68 3.88 1o7cT19 PRO 64 HD3 -0.02 0.19 0.20 -0.04 3.65 3.98 1o7cT19 GLY 65 H -0.07 0.05 0.09 -0.55 8.43 7.95 1o7cT19 GLY 65 HA2 0.01 0.10 0.35 -0.51 4.01 3.96 1o7cT19 GLY 65 HA3 -0.00 -0.06 0.41 -0.51 4.01 3.84 1o7cT19 PRO 66 HA 0.08 0.33 0.55 -0.51 4.44 4.89 1o7cT19 PRO 66 HB2 0.05 -0.13 0.12 -0.04 2.28 2.28 1o7cT19 PRO 66 HB3 0.01 0.18 0.10 -0.04 2.02 2.28 1o7cT19 PRO 66 HG2 0.08 -0.11 0.21 -0.04 2.03 2.17 1o7cT19 PRO 66 HG3 -0.14 -0.08 0.25 -0.04 2.03 2.02 1o7cT19 PRO 66 HD2 0.01 0.12 0.25 -0.04 3.68 4.03 1o7cT19 PRO 66 HD3 -0.18 0.13 0.16 -0.04 3.65 3.72 1o7cT19 ASN 67 H 0.05 0.11 0.02 -0.55 8.53 8.16 1o7cT19 ASN 67 HA 0.05 0.02 0.28 -0.75 4.76 4.35 1o7cT19 ASN 67 HB2 0.02 -0.00 -0.24 -0.04 2.88 2.62 1o7cT19 ASN 67 HB3 0.01 0.17 -0.03 -0.04 2.79 2.89 1o7cT19 ASN 67 HD21 0.01 -0.01 0.03 -0.04 7.03 7.02 1o7cT19 ASN 67 HD22 0.00 0.04 0.02 -0.04 7.74 7.77 1o7cT19 CYS 68 H 0.05 -0.42 -1.18 -0.55 8.50 6.40 1o7cT19 CYS 68 HA 0.01 0.27 0.92 -0.75 4.58 5.02 1o7cT19 CYS 68 HB2 -0.00 0.08 0.08 -0.04 2.97 3.08 1o7cT19 CYS 68 HB3 0.03 0.13 0.06 -0.04 2.97 3.15 1o7cT19 GLY 69 H 0.08 -0.42 0.07 -0.55 8.43 7.61 1o7cT19 GLY 69 HA2 0.06 0.16 0.36 -0.51 4.01 4.08 1o7cT19 GLY 69 HA3 0.08 0.10 0.24 -0.51 4.01 3.93 1o7cT19 PHE 70 H 0.14 -0.33 0.13 -0.55 8.34 7.72 1o7cT19 PHE 70 HA 0.03 -0.06 0.43 -0.75 4.62 4.26 1o7cT19 PHE 70 HB2 0.02 0.01 -0.40 -0.04 3.15 2.73 1o7cT19 PHE 70 HB3 0.03 0.14 0.41 -0.04 3.06 3.60 1o7cT19 PHE 70 HD2 0.03 -0.01 0.02 -0.04 7.28 7.28 1o7cT19 PHE 70 HE2 0.02 0.02 0.02 -0.04 7.38 7.39 1o7cT19 PHE 70 HZ 0.01 0.03 0.01 -0.04 7.32 7.33 1o7cT19 GLY 71 H -0.06 0.04 0.07 -0.55 8.43 7.94 1o7cT19 GLY 71 HA2 0.01 0.02 0.26 -0.51 4.01 3.79 1o7cT19 GLY 71 HA3 0.09 0.18 0.56 -0.51 4.01 4.33 1o7cT19 LYS 72 H -0.24 -0.13 -0.61 -0.55 8.42 6.89 1o7cT19 LYS 72 HA -0.26 -0.05 0.21 -0.75 4.32 3.46 1o7cT19 LYS 72 HB2 0.06 0.02 -0.38 -0.04 1.87 1.53 1o7cT19 LYS 72 HB3 -0.02 0.15 -0.02 -0.04 1.79 1.87 1o7cT19 LYS 72 HG2 0.02 -0.00 0.04 -0.04 1.46 1.47 1o7cT19 LYS 72 HG3 0.02 -0.05 0.03 -0.04 1.46 1.43 1o7cT19 LYS 72 HD2 0.16 -0.02 -0.02 -0.04 1.69 1.78 1o7cT19 LYS 72 HD3 0.21 0.04 -0.06 -0.04 1.68 1.83 1o7cT19 LYS 72 HE2 0.07 0.01 -0.08 -0.04 2.99 2.95 1o7cT19 LYS 72 HE3 0.01 0.03 -0.05 -0.04 2.99 2.94 1o7cT19 THR 73 H -0.06 0.07 0.08 -0.55 8.28 7.83 1o7cT19 THR 73 HA -0.09 0.15 0.70 -0.75 4.39 4.40 1o7cT19 THR 73 HB -0.05 0.04 -0.07 -0.04 4.32 4.20 1o7cT19 THR 73 HG23 -0.06 0.01 -0.10 -0.04 1.22 1.03 1o7cT19 GLY 74 H -0.09 0.22 0.06 -0.55 8.43 8.08 1o7cT19 GLY 74 HA2 -0.04 0.10 0.57 -0.51 4.01 4.13 1o7cT19 GLY 74 HA3 -0.06 0.10 0.38 -0.51 4.01 3.92 1o7cT19 ILE 75 H -0.00 0.11 0.10 -0.55 8.25 7.90 1o7cT19 ILE 75 HA -0.03 0.09 0.12 -0.75 4.18 3.61 1o7cT19 ILE 75 HB 0.39 -0.02 0.10 -0.04 1.89 2.32 1o7cT19 ILE 75 HG12 -0.08 -0.01 -0.03 -0.04 1.49 1.33 1o7cT19 ILE 75 HG13 -0.09 0.01 0.04 -0.04 1.21 1.13 1o7cT19 ILE 75 HG23 0.08 -0.02 -0.27 -0.04 0.93 0.68 1o7cT19 ILE 75 HD13 -0.14 -0.00 -0.08 -0.04 0.88 0.62 1o7cT19 ILE 76 H -0.07 0.44 -0.08 -0.55 8.25 7.99 1o7cT19 ILE 76 HA -0.21 0.19 0.59 -0.75 4.18 4.00 1o7cT19 ILE 76 HB -0.04 -0.09 0.20 -0.04 1.89 1.92 1o7cT19 ILE 76 HG12 0.05 0.43 -0.03 -0.04 1.49 1.90 1o7cT19 ILE 76 HG13 0.10 -0.10 -0.24 -0.04 1.21 0.92 1o7cT19 ILE 76 HG23 -0.04 0.00 -0.10 -0.04 0.93 0.74 1o7cT19 ILE 76 HD13 -0.05 -0.07 -0.52 -0.04 0.88 0.19 1o7cT19 ASP 77 H -0.29 0.43 -0.04 -0.55 8.40 7.95 1o7cT19 ASP 77 HA -0.39 0.25 0.95 -0.75 4.63 4.69 1o7cT19 ASP 77 HB2 -0.23 -0.04 -0.33 -0.04 2.71 2.07 1o7cT19 ASP 77 HB3 -0.35 0.08 -0.02 -0.04 2.70 2.36 1o7cT19 TYR 78 H -0.03 0.33 0.18 -0.55 8.29 8.22 1o7cT19 TYR 78 HA -0.17 0.17 0.67 -0.75 4.56 4.48 1o7cT19 TYR 78 HB2 -0.18 0.03 0.11 -0.04 3.06 2.98 1o7cT19 TYR 78 HB3 -0.11 0.01 0.17 -0.04 2.98 3.01 1o7cT19 TYR 78 HD2 -0.26 -0.01 -0.01 -0.04 7.15 6.83 1o7cT19 TYR 78 HE2 -0.07 0.03 -0.05 -0.04 6.85 6.72 1o7cT19 GLY 79 H -0.15 -0.07 -0.54 -0.55 8.43 7.13 1o7cT19 GLY 79 HA2 -0.07 0.19 0.34 -0.51 4.01 3.95 1o7cT19 GLY 79 HA3 -0.10 -0.09 0.25 -0.51 4.01 3.56 1o7cT19 ILE 80 H -0.03 0.08 0.06 -0.55 8.25 7.81 1o7cT19 ILE 80 HA 0.04 0.09 0.43 -0.75 4.18 3.98 1o7cT19 ILE 80 HB -0.00 0.06 0.13 -0.04 1.89 2.04 1o7cT19 ILE 80 HG12 -0.01 -0.01 -0.51 -0.04 1.49 0.92 1o7cT19 ILE 80 HG13 -0.02 -0.12 -0.06 -0.04 1.21 0.97 1o7cT19 ILE 80 HG23 0.02 -0.06 -0.04 -0.04 0.93 0.82 1o7cT19 ILE 80 HD13 -0.03 0.03 -0.07 -0.04 0.88 0.76 1o7cT19 ARG 81 H 0.05 0.14 0.22 -0.55 8.46 8.32 1o7cT19 ARG 81 HA 0.03 0.23 0.61 -0.75 4.34 4.46 1o7cT19 ARG 81 HB2 0.06 -0.07 0.10 -0.04 1.90 1.94 1o7cT19 ARG 81 HB3 0.05 0.02 0.16 -0.04 1.80 1.99 1o7cT19 ARG 81 HG2 0.00 0.24 -0.12 -0.04 1.67 1.75 1o7cT19 ARG 81 HG3 -0.03 -0.05 0.02 -0.04 1.67 1.57 1o7cT19 ARG 81 HD2 0.02 0.02 0.01 -0.04 3.22 3.22 1o7cT19 ARG 81 HD3 0.01 -0.04 0.03 -0.04 3.22 3.18 1o7cT19 LEU 82 H 0.06 0.02 -0.64 -0.55 8.37 7.26 1o7cT19 LEU 82 HA 0.05 -0.03 0.26 -0.75 4.35 3.88 1o7cT19 LEU 82 HB2 0.03 0.03 -0.25 -0.04 1.64 1.40 1o7cT19 LEU 82 HB3 0.04 0.12 0.22 -0.04 1.64 1.98 1o7cT19 LEU 82 HG 0.02 0.03 0.02 -0.04 1.64 1.67 1o7cT19 LEU 82 HD13 0.03 -0.01 0.03 -0.04 0.93 0.94 1o7cT19 LEU 82 HD23 0.01 -0.01 0.01 -0.04 0.89 0.86 1o7cT19 ASN 83 H 0.17 0.03 -0.25 -0.55 8.53 7.93 1o7cT19 ASN 83 HA 0.11 0.18 0.64 -0.75 4.76 4.93 1o7cT19 ASN 83 HB2 0.12 0.24 -0.34 -0.04 2.88 2.86 1o7cT19 ASN 83 HB3 0.23 -0.07 0.14 -0.04 2.79 3.05 1o7cT19 ASN 83 HD21 0.07 0.31 0.18 -0.04 7.03 7.54 1o7cT19 ASN 83 HD22 0.05 -0.01 0.03 -0.04 7.74 7.77 1o7cT19 ARG 84 H 0.11 0.26 0.02 -0.55 8.46 8.30 1o7cT19 ARG 84 HA 0.15 0.07 0.48 -0.75 4.34 4.28 1o7cT19 ARG 84 HB2 0.03 0.08 0.07 -0.04 1.90 2.04 1o7cT19 ARG 84 HB3 -0.04 -0.08 0.16 -0.04 1.80 1.80 1o7cT19 ARG 84 HG2 -0.19 0.01 0.10 -0.04 1.67 1.56 1o7cT19 ARG 84 HG3 0.00 -0.05 0.07 -0.04 1.67 1.65 1o7cT19 ARG 84 HD2 0.09 -0.02 0.02 -0.04 3.22 3.27 1o7cT19 ARG 84 HD3 -0.16 0.12 0.06 -0.04 3.22 3.20 1o7cT19 SER 85 H 0.13 0.01 -0.80 -0.55 8.46 7.26 1o7cT19 SER 85 HA 0.05 0.14 0.73 -0.75 4.49 4.66 1o7cT19 SER 85 HB2 0.05 -0.03 0.01 -0.04 3.95 3.95 1o7cT19 SER 85 HB3 0.03 0.07 0.15 -0.04 3.93 4.14 1o7cT19 GLU 86 H 0.35 0.11 -0.43 -0.55 8.60 8.08 1o7cT19 GLU 86 HA -0.03 0.13 0.42 -0.75 4.29 4.06 1o7cT19 GLU 86 HB2 0.73 -0.01 0.08 -0.04 2.09 2.85 1o7cT19 GLU 86 HB3 -0.10 -0.09 0.08 -0.04 1.99 1.84 1o7cT19 GLU 86 HG2 0.19 -0.05 0.02 -0.04 2.34 2.45 1o7cT19 GLU 86 HG3 0.42 -0.02 0.07 -0.04 2.34 2.77 1o7cT19 ARG 87 H -1.05 0.18 0.05 -0.55 8.46 7.09 1o7cT19 ARG 87 HA -0.14 0.11 0.54 -0.75 4.34 4.10 1o7cT19 ARG 87 HB2 -0.23 0.23 -0.43 -0.04 1.90 1.43 1o7cT19 ARG 87 HB3 -0.19 0.07 -0.21 -0.04 1.80 1.43 1o7cT19 ARG 87 HG2 -0.60 -0.14 0.07 -0.04 1.67 0.95 1o7cT19 ARG 87 HG3 -0.58 0.02 0.08 -0.04 1.67 1.15 1o7cT19 ARG 87 HD2 -0.15 0.03 -0.06 -0.04 3.22 2.99 1o7cT19 ARG 87 HD3 -0.21 -0.04 -0.02 -0.04 3.22 2.92 1o7cT19 TRP 88 H 0.16 0.40 0.08 -0.55 7.97 8.06 1o7cT19 TRP 88 HA -0.16 0.13 0.73 -0.75 4.62 4.57 1o7cT19 TRP 88 HB2 -0.21 0.07 0.22 -0.04 3.23 3.26 1o7cT19 TRP 88 HB3 -0.18 0.15 0.32 -0.04 3.23 3.48 1o7cT19 TRP 88 HD1 -0.62 -0.00 -0.16 -0.04 7.22 6.40 1o7cT19 TRP 88 HE1 -0.21 -0.01 -0.05 -0.04 10.20 9.88 1o7cT19 TRP 88 HE3 -1.18 -0.08 0.17 -0.04 7.59 6.46 1o7cT19 TRP 88 HZ2 -0.15 -0.01 0.01 -0.04 7.44 7.25 1o7cT19 TRP 88 HZ3 -0.51 -0.00 0.05 -0.04 7.13 6.63 1o7cT19 TRP 88 HH2 -0.20 0.01 0.03 -0.04 7.19 6.99 1o7cT19 ASP 89 H 0.40 0.76 0.36 -0.55 8.40 9.37 1o7cT19 ASP 89 HA 0.22 0.07 1.02 -0.75 4.63 5.19 1o7cT19 ASP 89 HB2 0.25 0.08 -0.09 -0.04 2.71 2.91 1o7cT19 ASP 89 HB3 0.11 0.09 0.18 -0.04 2.70 3.03 1o7cT19 ALA 90 H -0.17 0.62 0.33 -0.55 8.40 8.63 1o7cT19 ALA 90 HA 0.22 0.05 0.79 -0.75 4.34 4.65 1o7cT19 ALA 90 HB3 0.06 0.02 -0.13 -0.04 1.41 1.31 1o7cT19 TYR 91 H 0.24 0.25 0.06 -0.55 8.29 8.29 1o7cT19 TYR 91 HA 0.07 0.13 1.07 -0.75 4.56 5.08 1o7cT19 TYR 91 HB2 0.16 0.17 0.16 -0.04 3.06 3.50 1o7cT19 TYR 91 HB3 0.18 -0.01 0.05 -0.04 2.98 3.15 1o7cT19 TYR 91 HD2 0.26 0.23 -0.22 -0.04 7.15 7.38 1o7cT19 TYR 91 HE2 -0.31 -0.00 -0.02 -0.04 6.85 6.48 1o7cT19 CYS 92 H -0.20 0.23 0.07 -0.55 8.50 8.05 1o7cT19 CYS 92 HA -0.08 0.01 0.60 -0.75 4.58 4.36 1o7cT19 CYS 92 HB2 -1.00 0.06 -0.06 -0.04 2.97 1.93 1o7cT19 CYS 92 HB3 -0.47 0.06 -0.11 -0.04 2.97 2.41 1o7cT19 TYR 93 H 0.08 0.30 0.17 -0.55 8.29 8.29 1o7cT19 TYR 93 HA 0.11 0.23 0.99 -0.75 4.56 5.14 1o7cT19 TYR 93 HB2 0.11 -0.16 -0.07 -0.04 3.06 2.90 1o7cT19 TYR 93 HB3 0.15 0.32 0.12 -0.04 2.98 3.53 1o7cT19 TYR 93 HD2 0.18 -0.08 -0.48 -0.04 7.15 6.73 1o7cT19 TYR 93 HE2 0.12 -0.05 -0.21 -0.04 6.85 6.68 1o7cT19 ASN 94 H -0.08 0.67 0.13 -0.55 8.53 8.71 1o7cT19 ASN 94 HA 0.07 0.23 0.94 -0.75 4.76 5.25 1o7cT19 ASN 94 HB2 0.10 -0.06 0.14 -0.04 2.88 3.02 1o7cT19 ASN 94 HB3 0.07 -0.00 0.13 -0.04 2.79 2.95 1o7cT19 ASN 94 HD21 0.03 0.08 -0.03 -0.04 7.03 7.07 1o7cT19 ASN 94 HD22 0.07 0.01 -0.06 -0.04 7.74 7.72 1o7cT19 PRO 95 HA 0.14 0.08 0.34 -0.51 4.44 4.49 1o7cT19 PRO 95 HB2 0.34 -0.01 0.03 -0.04 2.28 2.60 1o7cT19 PRO 95 HB3 0.19 0.02 0.10 -0.04 2.02 2.29 1o7cT19 PRO 95 HG2 0.18 0.06 0.11 -0.04 2.03 2.34 1o7cT19 PRO 95 HG3 0.28 0.03 0.10 -0.04 2.03 2.40 1o7cT19 PRO 95 HD2 0.10 0.11 0.25 -0.04 3.68 4.10 1o7cT19 PRO 95 HD3 0.19 0.20 0.24 -0.04 3.65 4.25 1o7cT19 HIS 96 H 0.16 -0.13 -0.38 -0.55 8.41 7.52 1o7cT19 HIS 96 HA -0.03 0.26 0.87 -0.75 4.63 4.97 1o7cT19 HIS 96 HB2 -0.01 -0.06 -0.01 -0.04 3.26 3.14 1o7cT19 HIS 96 HB3 -0.03 -0.01 -0.06 -0.04 3.20 3.06 1o7cT19 HIS 96 HD2 -0.01 -0.02 -0.02 -0.04 6.97 6.87 1o7cT19 HIS 96 HE1 0.02 -0.02 -0.06 -0.04 7.75 7.65 1o7cT19 ALA 97 H 0.07 -0.20 -0.09 -0.55 8.40 7.64 1o7cT19 ALA 97 HA -0.00 -0.03 0.29 -0.75 4.34 3.85 1o7cT19 ALA 97 HB3 -0.02 0.02 0.05 -0.04 1.41 1.41 1o7cT19 LYS 98 H -0.03 -0.01 -0.22 -0.55 8.42 7.60 1o7cT19 LYS 98 HA -0.11 0.31 0.75 -0.75 4.32 4.51 1o7cT19 LYS 98 HB2 0.01 0.04 -0.20 -0.04 1.87 1.68 1o7cT19 LYS 98 HB3 -0.02 -0.05 -0.00 -0.04 1.79 1.67 1o7cT19 LYS 98 HG2 -0.04 -0.04 0.02 -0.04 1.46 1.37 1o7cT19 LYS 98 HG3 -0.04 0.11 0.01 -0.04 1.46 1.49 1o7cT19 LYS 98 HD2 0.02 0.03 -0.03 -0.04 1.69 1.67 1o7cT19 LYS 98 HD3 -0.00 -0.05 -0.02 -0.04 1.68 1.57 1o7cT19 LYS 98 HE2 -0.01 -0.04 -0.00 -0.04 2.99 2.90 1o7cT19 LYS 98 HE3 -0.02 0.01 0.00 -0.04 2.99 2.94