============================================================================= 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 -9.715 3.856 1.692 -99.200 -91.000 HIS 4 0.900 -5.277 -1.775 -3.012 -99.200 -91.000 TYR 12 0.840 1.590 -4.570 -9.112 -99.200 -91.000 TYR 16 0.840 5.423 9.092 -1.001 -99.200 -91.000 PHE 25 1.000 -8.222 13.583 -7.344 -99.200 -91.000 HIS 29 0.900 -6.089 10.503 6.457 -99.200 -91.000 TYR 33 0.840 5.270 -2.672 9.095 -99.200 -91.000 PHE 44 1.000 -6.388 -3.232 3.561 -99.200 -91.000 HIS 45 0.900 -4.152 -11.424 0.753 -99.200 -91.000 TRP 51 1.040 3.893 3.853 -4.184 -99.200 -91.000 TRP6 51 1.020 6.168 4.287 -3.735 -99.200 -91.000 TYR 59 0.840 6.586 -6.354 -1.743 -99.200 -91.000 PHE 70 1.000 9.838 -16.677 -2.511 -99.200 -91.000 TYR 78 0.840 12.125 -6.690 0.182 -99.200 -91.000 TRP 88 1.040 5.679 -0.151 -6.715 -99.200 -91.000 TRP6 88 1.020 6.585 -2.158 -7.565 -99.200 -91.000 TYR 91 0.840 -1.959 -1.413 0.960 -99.200 -91.000 TYR 93 0.840 -5.681 5.683 8.770 -99.200 -91.000 HIS 96 0.900 -17.503 6.495 8.618 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1o7cT11 GLY 1 HA2 -0.23 -0.18 0.18 -0.51 4.01 3.26 1o7cT11 GLY 1 HA3 -0.28 0.17 0.06 -0.51 4.01 3.44 1o7cT11 VAL 2 H -0.24 0.05 0.06 -0.55 8.24 7.56 1o7cT11 VAL 2 HA -0.12 -0.05 0.72 -0.75 4.13 3.93 1o7cT11 VAL 2 HB 0.49 -0.11 0.07 -0.04 2.12 2.53 1o7cT11 VAL 2 HG13 0.13 -0.02 -0.01 -0.04 0.97 1.04 1o7cT11 VAL 2 HG23 0.35 0.06 -0.09 -0.04 0.95 1.23 1o7cT11 TYR 3 H -0.00 0.63 0.20 -0.55 8.29 8.57 1o7cT11 TYR 3 HA -0.34 0.12 0.68 -0.75 4.56 4.26 1o7cT11 TYR 3 HB2 -0.01 -0.09 0.15 -0.04 3.06 3.07 1o7cT11 TYR 3 HB3 -0.16 0.17 -0.18 -0.04 2.98 2.77 1o7cT11 TYR 3 HD2 -0.03 0.18 -0.10 -0.04 7.15 7.16 1o7cT11 TYR 3 HE2 -0.02 -0.05 -0.13 -0.04 6.85 6.61 1o7cT11 HIS 4 H 0.56 0.19 0.18 -0.55 8.41 8.79 1o7cT11 HIS 4 HA 0.12 0.09 1.12 -0.75 4.63 5.20 1o7cT11 HIS 4 HB2 0.13 -0.00 -0.02 -0.04 3.26 3.33 1o7cT11 HIS 4 HB3 0.43 0.02 0.05 -0.04 3.20 3.66 1o7cT11 HIS 4 HD2 -0.96 -0.04 -0.07 -0.04 6.97 5.85 1o7cT11 HIS 4 HE1 -0.02 -0.06 -0.21 -0.04 7.75 7.42 1o7cT11 ARG 5 H -1.06 0.40 0.36 -0.55 8.46 7.61 1o7cT11 ARG 5 HA -0.23 0.10 0.62 -0.75 4.34 4.09 1o7cT11 ARG 5 HB2 -0.17 0.03 -0.07 -0.04 1.90 1.64 1o7cT11 ARG 5 HB3 -0.11 0.04 0.02 -0.04 1.80 1.71 1o7cT11 ARG 5 HG2 0.14 0.25 -0.18 -0.04 1.67 1.85 1o7cT11 ARG 5 HG3 0.09 -0.03 -0.12 -0.04 1.67 1.57 1o7cT11 ARG 5 HD2 0.02 -0.02 0.03 -0.04 3.22 3.21 1o7cT11 ARG 5 HD3 0.04 -0.02 0.15 -0.04 3.22 3.36 1o7cT11 GLU 6 H -0.10 0.22 0.12 -0.55 8.60 8.28 1o7cT11 GLU 6 HA -0.04 0.08 0.93 -0.75 4.29 4.51 1o7cT11 GLU 6 HB2 0.02 -0.13 -0.03 -0.04 2.09 1.92 1o7cT11 GLU 6 HB3 0.06 0.02 -0.10 -0.04 1.99 1.93 1o7cT11 GLU 6 HG2 -0.01 0.17 -0.33 -0.04 2.34 2.14 1o7cT11 GLU 6 HG3 0.02 -0.00 -0.10 -0.04 2.34 2.22 1o7cT11 ALA 7 H 0.02 0.16 -0.06 -0.55 8.40 7.97 1o7cT11 ALA 7 HA -0.02 0.17 0.60 -0.75 4.34 4.33 1o7cT11 ALA 7 HB3 0.02 -0.02 0.02 -0.04 1.41 1.39 1o7cT11 ARG 8 H -0.05 0.18 0.12 -0.55 8.46 8.16 1o7cT11 ARG 8 HA -0.03 0.12 0.31 -0.75 4.34 3.99 1o7cT11 ARG 8 HB2 -0.06 -0.05 0.12 -0.04 1.90 1.87 1o7cT11 ARG 8 HB3 -0.04 0.05 -0.03 -0.04 1.80 1.75 1o7cT11 ARG 8 HG2 -0.06 0.02 0.03 -0.04 1.67 1.61 1o7cT11 ARG 8 HG3 -0.11 0.01 0.03 -0.04 1.67 1.56 1o7cT11 ARG 8 HD2 -0.05 0.01 0.01 -0.04 3.22 3.14 1o7cT11 ARG 8 HD3 -0.03 0.00 0.02 -0.04 3.22 3.17 1o7cT11 SER 9 H -0.02 -0.09 -0.52 -0.55 8.46 7.29 1o7cT11 SER 9 HA -0.01 0.18 0.70 -0.75 4.49 4.61 1o7cT11 SER 9 HB2 -0.01 -0.08 0.01 -0.04 3.95 3.83 1o7cT11 SER 9 HB3 -0.00 0.07 -0.09 -0.04 3.93 3.87 1o7cT11 GLY 10 H 0.00 -0.07 -0.24 -0.55 8.43 7.58 1o7cT11 GLY 10 HA2 -0.00 0.23 0.66 -0.51 4.01 4.39 1o7cT11 GLY 10 HA3 -0.00 0.02 0.24 -0.51 4.01 3.76 1o7cT11 LYS 11 H -0.02 0.14 0.09 -0.55 8.42 8.07 1o7cT11 LYS 11 HA 0.03 -0.10 0.39 -0.75 4.32 3.88 1o7cT11 LYS 11 HB2 -0.08 0.00 0.09 -0.04 1.87 1.84 1o7cT11 LYS 11 HB3 -0.16 0.05 0.08 -0.04 1.79 1.71 1o7cT11 LYS 11 HG2 -0.97 0.09 -0.33 -0.04 1.46 0.22 1o7cT11 LYS 11 HG3 -0.31 -0.11 -0.01 -0.04 1.46 0.99 1o7cT11 LYS 11 HD2 -0.58 0.03 0.01 -0.04 1.69 1.10 1o7cT11 LYS 11 HD3 -0.27 -0.00 -0.01 -0.04 1.68 1.35 1o7cT11 LYS 11 HE2 -0.67 0.01 -0.10 -0.04 2.99 2.19 1o7cT11 LYS 11 HE3 -0.86 0.00 -0.01 -0.04 2.99 2.09 1o7cT11 TYR 12 H 0.25 0.04 -0.06 -0.55 8.29 7.96 1o7cT11 TYR 12 HA 0.06 -0.08 0.17 -0.75 4.56 3.95 1o7cT11 TYR 12 HB2 0.01 0.18 -0.11 -0.04 3.06 3.11 1o7cT11 TYR 12 HB3 -0.08 0.06 0.09 -0.04 2.98 3.01 1o7cT11 TYR 12 HD2 0.14 -0.06 0.01 -0.04 7.15 7.20 1o7cT11 TYR 12 HE2 0.16 -0.02 -0.00 -0.04 6.85 6.95 1o7cT11 LYS 13 H 0.14 0.03 0.24 -0.55 8.42 8.27 1o7cT11 LYS 13 HA -0.00 0.14 0.52 -0.75 4.32 4.22 1o7cT11 LYS 13 HB2 0.04 0.12 -0.17 -0.04 1.87 1.82 1o7cT11 LYS 13 HB3 0.01 -0.11 0.04 -0.04 1.79 1.69 1o7cT11 LYS 13 HG2 0.01 0.01 0.12 -0.04 1.46 1.56 1o7cT11 LYS 13 HG3 0.04 0.27 -0.49 -0.04 1.46 1.24 1o7cT11 LYS 13 HD2 0.00 -0.20 -0.15 -0.04 1.69 1.30 1o7cT11 LYS 13 HD3 -0.00 -0.04 -0.05 -0.04 1.68 1.55 1o7cT11 LYS 13 HE2 0.01 0.12 -0.21 -0.04 2.99 2.88 1o7cT11 LYS 13 HE3 0.00 0.03 -0.56 -0.04 2.99 2.42 1o7cT11 LEU 14 H 0.14 0.05 0.33 -0.55 8.37 8.35 1o7cT11 LEU 14 HA 0.05 0.22 0.94 -0.75 4.35 4.80 1o7cT11 LEU 14 HB2 0.07 -0.09 -0.08 -0.04 1.64 1.50 1o7cT11 LEU 14 HB3 0.05 -0.01 -0.09 -0.04 1.64 1.56 1o7cT11 LEU 14 HG 0.27 0.32 0.07 -0.04 1.64 2.25 1o7cT11 LEU 14 HD13 0.33 -0.00 -0.52 -0.04 0.93 0.70 1o7cT11 LEU 14 HD23 0.08 -0.01 -0.12 -0.04 0.89 0.80 1o7cT11 THR 15 H 0.01 -0.01 0.13 -0.55 8.28 7.86 1o7cT11 THR 15 HA 0.54 0.29 0.67 -0.75 4.39 5.13 1o7cT11 THR 15 HB 0.02 0.03 -0.06 -0.04 4.32 4.27 1o7cT11 THR 15 HG23 0.04 0.03 -0.19 -0.04 1.22 1.05 1o7cT11 TYR 16 H -0.89 0.32 0.14 -0.55 8.29 7.31 1o7cT11 TYR 16 HA -1.73 0.12 0.44 -0.75 4.56 2.64 1o7cT11 TYR 16 HB2 -2.54 0.03 0.11 -0.04 3.06 0.61 1o7cT11 TYR 16 HB3 -0.83 -0.01 0.23 -0.04 2.98 2.33 1o7cT11 TYR 16 HD2 -0.13 -0.05 -0.06 -0.04 7.15 6.86 1o7cT11 TYR 16 HE2 0.00 0.14 -0.11 -0.04 6.85 6.85 1o7cT11 ALA 17 H -0.31 0.22 0.03 -0.55 8.40 7.80 1o7cT11 ALA 17 HA -0.35 0.15 0.47 -0.75 4.34 3.85 1o7cT11 ALA 17 HB3 -0.09 0.04 0.09 -0.04 1.41 1.40 1o7cT11 GLU 18 H -0.19 -0.00 -0.29 -0.55 8.60 7.57 1o7cT11 GLU 18 HA -0.07 0.15 0.45 -0.75 4.29 4.06 1o7cT11 GLU 18 HB2 -0.05 -0.45 0.20 -0.04 2.09 1.75 1o7cT11 GLU 18 HB3 -0.03 0.10 0.02 -0.04 1.99 2.03 1o7cT11 GLU 18 HG2 -0.04 0.09 0.03 -0.04 2.34 2.37 1o7cT11 GLU 18 HG3 -0.06 -0.04 0.07 -0.04 2.34 2.28 1o7cT11 ALA 19 H -0.21 0.61 -0.22 -0.55 8.40 8.04 1o7cT11 ALA 19 HA 0.01 0.01 0.22 -0.75 4.34 3.83 1o7cT11 ALA 19 HB3 0.01 0.09 0.04 -0.04 1.41 1.51 1o7cT11 LYS 20 H -0.27 0.34 -0.47 -0.55 8.42 7.47 1o7cT11 LYS 20 HA -0.07 0.02 0.38 -0.75 4.32 3.90 1o7cT11 LYS 20 HB2 -0.42 0.12 0.10 -0.04 1.87 1.64 1o7cT11 LYS 20 HB3 -0.20 0.06 0.10 -0.04 1.79 1.71 1o7cT11 LYS 20 HG2 -0.05 -0.03 -0.08 -0.04 1.46 1.26 1o7cT11 LYS 20 HG3 -0.13 -0.03 -0.00 -0.04 1.46 1.26 1o7cT11 LYS 20 HD2 -0.11 0.02 -0.04 -0.04 1.69 1.52 1o7cT11 LYS 20 HD3 -0.04 0.02 -0.06 -0.04 1.68 1.56 1o7cT11 LYS 20 HE2 -0.04 -0.00 -0.02 -0.04 2.99 2.89 1o7cT11 LYS 20 HE3 -0.21 0.00 -0.02 -0.04 2.99 2.72 1o7cT11 ALA 21 H -0.08 0.46 -0.07 -0.55 8.40 8.16 1o7cT11 ALA 21 HA 0.09 0.03 0.27 -0.75 4.34 3.98 1o7cT11 ALA 21 HB3 0.06 0.02 0.09 -0.04 1.41 1.54 1o7cT11 VAL 22 H -0.01 0.36 -0.67 -0.55 8.24 7.37 1o7cT11 VAL 22 HA -0.08 0.07 0.48 -0.75 4.13 3.85 1o7cT11 VAL 22 HB -0.03 0.11 0.04 -0.04 2.12 2.20 1o7cT11 VAL 22 HG13 -0.04 0.01 -0.22 -0.04 0.97 0.69 1o7cT11 VAL 22 HG23 -0.13 -0.01 -0.06 -0.04 0.95 0.71 1o7cT11 CYS 23 H 0.02 0.49 -0.01 -0.55 8.50 8.45 1o7cT11 CYS 23 HA 0.05 0.06 0.32 -0.75 4.58 4.26 1o7cT11 CYS 23 HB2 0.02 0.04 -0.07 -0.04 2.97 2.91 1o7cT11 CYS 23 HB3 -0.00 -0.11 -0.25 -0.04 2.97 2.57 1o7cT11 GLU 24 H 0.08 0.91 -0.27 -0.55 8.60 8.78 1o7cT11 GLU 24 HA 0.12 0.42 0.63 -0.75 4.29 4.71 1o7cT11 GLU 24 HB2 0.05 -0.11 -0.03 -0.04 2.09 1.96 1o7cT11 GLU 24 HB3 0.06 -0.01 -0.17 -0.04 1.99 1.82 1o7cT11 GLU 24 HG2 0.02 -0.03 -0.01 -0.04 2.34 2.28 1o7cT11 GLU 24 HG3 0.06 0.11 0.10 -0.04 2.34 2.57 1o7cT11 PHE 25 H 0.24 0.12 -0.76 -0.55 8.34 7.39 1o7cT11 PHE 25 HA 0.01 -0.03 0.43 -0.75 4.62 4.29 1o7cT11 PHE 25 HB2 0.01 0.12 0.51 -0.04 3.15 3.76 1o7cT11 PHE 25 HB3 0.03 -0.04 0.06 -0.04 3.06 3.06 1o7cT11 PHE 25 HD2 0.01 0.13 -0.00 -0.04 7.28 7.37 1o7cT11 PHE 25 HE2 0.00 -0.05 -0.01 -0.04 7.38 7.29 1o7cT11 PHE 25 HZ 0.00 -0.04 0.00 -0.04 7.32 7.24 1o7cT11 GLU 26 H 0.19 0.25 -0.44 -0.55 8.60 8.05 1o7cT11 GLU 26 HA 0.07 0.19 0.85 -0.75 4.29 4.65 1o7cT11 GLU 26 HB2 0.15 0.02 0.11 -0.04 2.09 2.32 1o7cT11 GLU 26 HB3 0.10 -0.02 0.09 -0.04 1.99 2.13 1o7cT11 GLU 26 HG2 0.19 0.03 -0.18 -0.04 2.34 2.34 1o7cT11 GLU 26 HG3 0.22 0.05 -0.10 -0.04 2.34 2.47 1o7cT11 GLY 27 H 0.05 0.36 -0.36 -0.55 8.43 7.94 1o7cT11 GLY 27 HA2 0.08 -0.03 0.36 -0.51 4.01 3.90 1o7cT11 GLY 27 HA3 0.07 0.04 0.30 -0.51 4.01 3.91 1o7cT11 GLY 28 H 0.15 0.01 -0.29 -0.55 8.43 7.75 1o7cT11 GLY 28 HA2 0.17 0.09 0.30 -0.51 4.01 4.06 1o7cT11 GLY 28 HA3 0.30 0.13 0.93 -0.51 4.01 4.86 1o7cT11 HIS 29 H -0.16 0.60 0.28 -0.55 8.41 8.58 1o7cT11 HIS 29 HA 0.05 0.09 0.79 -0.75 4.63 4.81 1o7cT11 HIS 29 HB2 0.03 0.04 -0.09 -0.04 3.26 3.19 1o7cT11 HIS 29 HB3 0.05 -0.01 -0.02 -0.04 3.20 3.17 1o7cT11 HIS 29 HD2 -0.03 -0.08 -0.11 -0.04 6.97 6.71 1o7cT11 HIS 29 HE1 0.16 -0.00 0.18 -0.04 7.75 8.05 1o7cT11 LEU 30 H 0.10 0.08 0.06 -0.55 8.37 8.06 1o7cT11 LEU 30 HA 0.08 0.14 0.40 -0.75 4.35 4.22 1o7cT11 LEU 30 HB2 0.06 -0.06 0.08 -0.04 1.64 1.68 1o7cT11 LEU 30 HB3 0.13 -0.01 -0.12 -0.04 1.64 1.61 1o7cT11 LEU 30 HG 0.06 -0.02 -0.14 -0.04 1.64 1.49 1o7cT11 LEU 30 HD13 -0.02 -0.02 -0.12 -0.04 0.93 0.72 1o7cT11 LEU 30 HD23 0.26 -0.00 -0.19 -0.04 0.89 0.92 1o7cT11 ALA 31 H 0.16 0.87 0.33 -0.55 8.40 9.21 1o7cT11 ALA 31 HA 0.09 0.04 0.47 -0.75 4.34 4.19 1o7cT11 ALA 31 HB3 0.21 0.04 -0.08 -0.04 1.41 1.54 1o7cT11 THR 32 H 0.03 0.09 0.14 -0.55 8.28 7.99 1o7cT11 THR 32 HA 0.08 0.05 0.92 -0.75 4.39 4.69 1o7cT11 THR 32 HB 0.06 -0.16 0.23 -0.04 4.32 4.41 1o7cT11 THR 32 HG23 -0.01 0.06 -0.05 -0.04 1.22 1.18 1o7cT11 TYR 33 H 0.14 0.14 0.16 -0.55 8.29 8.17 1o7cT11 TYR 33 HA -0.08 0.21 0.47 -0.75 4.56 4.40 1o7cT11 TYR 33 HB2 -0.05 0.04 0.09 -0.04 3.06 3.10 1o7cT11 TYR 33 HB3 -0.03 -0.10 0.21 -0.04 2.98 3.02 1o7cT11 TYR 33 HD2 -0.07 -0.04 -0.03 -0.04 7.15 6.97 1o7cT11 TYR 33 HE2 -0.08 0.09 0.01 -0.04 6.85 6.82 1o7cT11 LYS 34 H 0.12 0.13 0.10 -0.55 8.42 8.21 1o7cT11 LYS 34 HA -0.22 0.12 0.36 -0.75 4.32 3.83 1o7cT11 LYS 34 HB2 0.01 -0.03 0.06 -0.04 1.87 1.88 1o7cT11 LYS 34 HB3 -0.01 0.10 0.05 -0.04 1.79 1.89 1o7cT11 LYS 34 HG2 0.16 -0.05 0.12 -0.04 1.46 1.64 1o7cT11 LYS 34 HG3 0.07 0.01 0.08 -0.04 1.46 1.58 1o7cT11 LYS 34 HD2 0.02 0.04 0.03 -0.04 1.69 1.74 1o7cT11 LYS 34 HD3 0.05 0.03 0.04 -0.04 1.68 1.76 1o7cT11 LYS 34 HE2 0.05 0.04 0.02 -0.04 2.99 3.06 1o7cT11 LYS 34 HE3 0.06 -0.04 0.04 -0.04 2.99 3.00 1o7cT11 GLN 35 H -0.01 -0.05 -0.55 -0.55 8.47 7.31 1o7cT11 GLN 35 HA 0.07 0.13 0.39 -0.75 4.36 4.19 1o7cT11 GLN 35 HB2 0.06 -0.14 0.05 -0.04 2.15 2.08 1o7cT11 GLN 35 HB3 0.26 0.13 -0.02 -0.04 2.02 2.35 1o7cT11 GLN 35 HG2 0.08 0.11 -0.01 -0.04 2.40 2.53 1o7cT11 GLN 35 HG3 -0.01 -0.12 -0.01 -0.04 2.39 2.21 1o7cT11 GLN 35 HE21 -0.20 0.00 -0.03 -0.04 6.97 6.70 1o7cT11 GLN 35 HE22 -0.59 0.10 -0.05 -0.04 7.69 7.11 1o7cT11 LEU 36 H -0.06 0.39 -0.19 -0.55 8.37 7.96 1o7cT11 LEU 36 HA -0.00 0.06 0.33 -0.75 4.35 3.98 1o7cT11 LEU 36 HB2 -0.19 0.34 0.23 -0.04 1.64 1.99 1o7cT11 LEU 36 HB3 -0.28 -0.05 -0.01 -0.04 1.64 1.26 1o7cT11 LEU 36 HG -0.85 -0.00 -0.04 -0.04 1.64 0.71 1o7cT11 LEU 36 HD13 -0.61 -0.03 -0.01 -0.04 0.93 0.24 1o7cT11 LEU 36 HD23 -0.48 -0.01 -0.07 -0.04 0.89 0.30 1o7cT11 GLU 37 H -0.20 0.33 -0.69 -0.55 8.60 7.49 1o7cT11 GLU 37 HA -0.18 0.06 0.54 -0.75 4.29 3.95 1o7cT11 GLU 37 HB2 -0.48 -0.04 0.04 -0.04 2.09 1.57 1o7cT11 GLU 37 HB3 -0.19 0.20 0.25 -0.04 1.99 2.20 1o7cT11 GLU 37 HG2 -0.14 0.00 -0.01 -0.04 2.34 2.15 1o7cT11 GLU 37 HG3 -0.11 -0.00 -0.15 -0.04 2.34 2.03 1o7cT11 ALA 38 H -0.06 0.58 0.16 -0.55 8.40 8.54 1o7cT11 ALA 38 HA -0.01 0.03 0.39 -0.75 4.34 4.00 1o7cT11 ALA 38 HB3 0.01 0.02 0.13 -0.04 1.41 1.53 1o7cT11 ALA 39 H 0.04 0.13 -1.01 -0.55 8.40 7.02 1o7cT11 ALA 39 HA 0.06 0.17 0.73 -0.75 4.34 4.55 1o7cT11 ALA 39 HB3 0.23 0.03 0.01 -0.04 1.41 1.64 1o7cT11 ARG 40 H 0.04 0.31 -0.08 -0.55 8.46 8.17 1o7cT11 ARG 40 HA 0.15 0.09 0.66 -0.75 4.34 4.49 1o7cT11 ARG 40 HB2 -0.09 0.03 0.21 -0.04 1.90 2.01 1o7cT11 ARG 40 HB3 -0.06 0.07 0.33 -0.04 1.80 2.10 1o7cT11 ARG 40 HG2 -0.01 -0.02 0.02 -0.04 1.67 1.62 1o7cT11 ARG 40 HG3 -0.09 -0.10 -0.13 -0.04 1.67 1.31 1o7cT11 ARG 40 HD2 -0.06 -0.06 -0.08 -0.04 3.22 2.98 1o7cT11 ARG 40 HD3 -0.04 0.04 -0.11 -0.04 3.22 3.06 1o7cT11 LYS 41 H 0.02 0.48 -0.13 -0.55 8.42 8.24 1o7cT11 LYS 41 HA 0.01 0.09 0.42 -0.75 4.32 4.09 1o7cT11 LYS 41 HB2 0.01 0.08 -0.03 -0.04 1.87 1.88 1o7cT11 LYS 41 HB3 0.00 -0.02 0.08 -0.04 1.79 1.82 1o7cT11 LYS 41 HG2 -0.02 -0.04 -0.01 -0.04 1.46 1.35 1o7cT11 LYS 41 HG3 -0.02 0.18 -0.05 -0.04 1.46 1.53 1o7cT11 LYS 41 HD2 -0.02 -0.06 -0.08 -0.04 1.69 1.48 1o7cT11 LYS 41 HD3 -0.01 0.02 -0.01 -0.04 1.68 1.64 1o7cT11 LYS 41 HE2 -0.03 -0.04 -0.04 -0.04 2.99 2.84 1o7cT11 LYS 41 HE3 -0.02 -0.02 -0.02 -0.04 2.99 2.89 1o7cT11 ILE 42 H 0.05 0.14 -0.74 -0.55 8.25 7.15 1o7cT11 ILE 42 HA 0.02 0.12 0.64 -0.75 4.18 4.20 1o7cT11 ILE 42 HB -0.00 -0.03 0.11 -0.04 1.89 1.93 1o7cT11 ILE 42 HG12 0.03 0.06 0.18 -0.04 1.49 1.72 1o7cT11 ILE 42 HG13 0.05 -0.07 -0.28 -0.04 1.21 0.87 1o7cT11 ILE 42 HG23 0.01 -0.01 0.05 -0.04 0.93 0.93 1o7cT11 ILE 42 HD13 -0.06 -0.02 -0.07 -0.04 0.88 0.69 1o7cT11 GLY 43 H 0.09 0.11 -0.32 -0.55 8.43 7.76 1o7cT11 GLY 43 HA2 0.07 0.18 0.88 -0.51 4.01 4.63 1o7cT11 GLY 43 HA3 0.09 0.02 0.20 -0.51 4.01 3.80 1o7cT11 PHE 44 H 0.21 0.11 0.27 -0.55 8.34 8.38 1o7cT11 PHE 44 HA 0.08 0.08 0.59 -0.75 4.62 4.62 1o7cT11 PHE 44 HB2 0.04 0.33 -0.07 -0.04 3.15 3.40 1o7cT11 PHE 44 HB3 0.02 -0.13 -0.22 -0.04 3.06 2.69 1o7cT11 PHE 44 HD2 0.08 -0.04 -0.07 -0.04 7.28 7.21 1o7cT11 PHE 44 HE2 0.22 0.01 -0.21 -0.04 7.38 7.35 1o7cT11 PHE 44 HZ 0.45 -0.08 -0.41 -0.04 7.32 7.23 1o7cT11 HIS 45 H 0.44 0.33 0.22 -0.55 8.41 8.85 1o7cT11 HIS 45 HA -0.03 0.00 0.89 -0.75 4.63 4.74 1o7cT11 HIS 45 HB2 0.05 0.09 -0.12 -0.04 3.26 3.24 1o7cT11 HIS 45 HB3 0.06 0.12 0.12 -0.04 3.20 3.46 1o7cT11 HIS 45 HD2 -0.01 -0.07 -0.50 -0.04 6.97 6.35 1o7cT11 HIS 45 HE1 0.01 0.41 0.08 -0.04 7.75 8.21 1o7cT11 VAL 46 H -0.05 0.06 0.01 -0.55 8.24 7.72 1o7cT11 VAL 46 HA 0.04 0.20 0.75 -0.75 4.13 4.36 1o7cT11 VAL 46 HB -0.18 0.02 0.13 -0.04 2.12 2.05 1o7cT11 VAL 46 HG13 -0.89 0.01 -0.05 -0.04 0.97 -0.00 1o7cT11 VAL 46 HG23 -0.12 0.04 -0.33 -0.04 0.95 0.51 1o7cT11 CYS 47 H 0.19 0.21 -0.02 -0.55 8.50 8.33 1o7cT11 CYS 47 HA 0.08 0.02 0.36 -0.75 4.58 4.29 1o7cT11 CYS 47 HB2 0.25 0.02 0.12 -0.04 2.97 3.33 1o7cT11 CYS 47 HB3 0.06 0.02 0.21 -0.04 2.97 3.22 1o7cT11 ALA 48 H 0.10 0.33 0.25 -0.55 8.40 8.53 1o7cT11 ALA 48 HA 0.35 -0.02 0.37 -0.75 4.34 4.29 1o7cT11 ALA 48 HB3 -0.01 0.06 -0.12 -0.04 1.41 1.30 1o7cT11 ALA 49 H 0.23 0.13 0.08 -0.55 8.40 8.29 1o7cT11 ALA 49 HA 0.21 0.23 0.30 -0.75 4.34 4.33 1o7cT11 ALA 49 HB3 -0.58 0.00 0.02 -0.04 1.41 0.81 1o7cT11 GLY 50 H 0.14 0.56 0.36 -0.55 8.43 8.94 1o7cT11 GLY 50 HA2 0.30 0.04 0.31 -0.51 4.01 4.16 1o7cT11 GLY 50 HA3 0.14 0.02 0.84 -0.51 4.01 4.50 1o7cT11 TRP 51 H 0.34 0.40 0.07 -0.55 7.97 8.23 1o7cT11 TRP 51 HA 0.16 -0.01 0.32 -0.75 4.62 4.34 1o7cT11 TRP 51 HB2 0.18 -0.01 0.17 -0.04 3.23 3.53 1o7cT11 TRP 51 HB3 0.27 0.03 -0.03 -0.04 3.23 3.46 1o7cT11 TRP 51 HD1 0.25 0.35 -0.15 -0.04 7.22 7.63 1o7cT11 TRP 51 HE1 0.38 0.17 -0.21 -0.04 10.20 10.50 1o7cT11 TRP 51 HE3 0.24 0.06 -0.29 -0.04 7.59 7.56 1o7cT11 TRP 51 HZ2 0.35 -0.01 -0.06 -0.04 7.44 7.68 1o7cT11 TRP 51 HZ3 -0.00 0.40 -0.07 -0.04 7.13 7.42 1o7cT11 TRP 51 HH2 0.17 0.05 -0.07 -0.04 7.19 7.30 1o7cT11 MET 52 H 0.55 0.26 0.20 -0.55 8.47 8.93 1o7cT11 MET 52 HA 0.28 0.20 0.51 -0.75 4.52 4.75 1o7cT11 MET 52 HB2 0.13 -0.35 0.10 -0.04 2.15 1.99 1o7cT11 MET 52 HB3 0.16 0.21 0.07 -0.04 2.03 2.43 1o7cT11 MET 52 HG2 0.07 0.05 -0.23 -0.04 2.63 2.48 1o7cT11 MET 52 HG3 0.13 0.05 -0.05 -0.04 2.56 2.66 1o7cT11 MET 52 HE3 -0.03 0.01 -0.22 -0.04 2.10 1.83 1o7cT11 ALA 53 H 0.14 0.25 0.21 -0.55 8.40 8.46 1o7cT11 ALA 53 HA 0.10 0.07 0.37 -0.75 4.34 4.13 1o7cT11 ALA 53 HB3 0.06 -0.04 0.11 -0.04 1.41 1.49 1o7cT11 LYS 54 H 0.04 0.12 0.19 -0.55 8.42 8.23 1o7cT11 LYS 54 HA 0.11 0.14 0.39 -0.75 4.32 4.21 1o7cT11 LYS 54 HB2 0.00 -0.05 0.17 -0.04 1.87 1.95 1o7cT11 LYS 54 HB3 -0.05 0.02 0.02 -0.04 1.79 1.75 1o7cT11 LYS 54 HG2 0.01 0.03 0.08 -0.04 1.46 1.53 1o7cT11 LYS 54 HG3 0.06 0.04 0.08 -0.04 1.46 1.60 1o7cT11 LYS 54 HD2 0.03 0.04 0.03 -0.04 1.69 1.74 1o7cT11 LYS 54 HD3 0.02 -0.06 0.06 -0.04 1.68 1.65 1o7cT11 LYS 54 HE2 -0.00 -0.03 0.03 -0.04 2.99 2.95 1o7cT11 LYS 54 HE3 0.00 0.02 0.03 -0.04 2.99 3.00 1o7cT11 GLY 55 H 0.01 -0.20 -0.52 -0.55 8.43 7.17 1o7cT11 GLY 55 HA2 -0.45 0.06 0.57 -0.51 4.01 3.68 1o7cT11 GLY 55 HA3 -0.79 0.06 0.22 -0.51 4.01 2.99 1o7cT11 ARG 56 H 0.11 0.04 0.15 -0.55 8.46 8.21 1o7cT11 ARG 56 HA 0.02 0.09 0.64 -0.75 4.34 4.34 1o7cT11 ARG 56 HB2 0.02 -0.09 0.03 -0.04 1.90 1.81 1o7cT11 ARG 56 HB3 -0.05 0.05 -0.20 -0.04 1.80 1.56 1o7cT11 ARG 56 HG2 -0.06 -0.08 -0.17 -0.04 1.67 1.32 1o7cT11 ARG 56 HG3 -0.02 -0.03 -0.09 -0.04 1.67 1.49 1o7cT11 ARG 56 HD2 -0.09 0.01 -0.06 -0.04 3.22 3.03 1o7cT11 ARG 56 HD3 -0.10 0.07 -0.04 -0.04 3.22 3.10 1o7cT11 VAL 57 H -0.23 0.21 0.06 -0.55 8.24 7.73 1o7cT11 VAL 57 HA -0.22 0.31 0.87 -0.75 4.13 4.33 1o7cT11 VAL 57 HB -1.32 -0.03 -0.25 -0.04 2.12 0.48 1o7cT11 VAL 57 HG13 -1.05 0.01 -0.01 -0.04 0.97 -0.11 1o7cT11 VAL 57 HG23 -1.08 0.04 -0.36 -0.04 0.95 -0.48 1o7cT11 GLY 58 H -0.21 0.40 0.06 -0.55 8.43 8.14 1o7cT11 GLY 58 HA2 -0.37 -0.04 -0.00 -0.51 4.01 3.09 1o7cT11 GLY 58 HA3 -0.88 0.31 0.89 -0.51 4.01 3.81 1o7cT11 TYR 59 H -0.57 0.37 -0.10 -0.55 8.29 7.44 1o7cT11 TYR 59 HA -0.02 0.18 0.81 -0.75 4.56 4.78 1o7cT11 TYR 59 HB2 -0.02 0.09 0.03 -0.04 3.06 3.12 1o7cT11 TYR 59 HB3 -0.03 -0.07 -0.07 -0.04 2.98 2.76 1o7cT11 TYR 59 HD2 -0.10 -0.01 -0.12 -0.04 7.15 6.87 1o7cT11 TYR 59 HE2 -0.21 -0.01 -0.05 -0.04 6.85 6.54 1o7cT11 PRO 60 HA -0.09 -0.03 0.14 -0.51 4.44 3.95 1o7cT11 PRO 60 HB2 -0.21 0.08 0.00 -0.04 2.28 2.11 1o7cT11 PRO 60 HB3 -0.23 0.04 -0.01 -0.04 2.02 1.78 1o7cT11 PRO 60 HG2 -0.11 -0.14 0.08 -0.04 2.03 1.82 1o7cT11 PRO 60 HG3 -0.37 0.11 0.01 -0.04 2.03 1.73 1o7cT11 PRO 60 HD2 0.10 0.19 0.14 -0.04 3.68 4.07 1o7cT11 PRO 60 HD3 -0.09 0.11 -0.10 -0.04 3.65 3.53 1o7cT11 ILE 61 H -0.22 -0.01 -0.06 -0.55 8.25 7.41 1o7cT11 ILE 61 HA -0.88 -0.17 0.28 -0.75 4.18 2.66 1o7cT11 ILE 61 HB -0.09 0.41 0.25 -0.04 1.89 2.41 1o7cT11 ILE 61 HG12 -0.03 -0.21 -0.90 -0.04 1.49 0.31 1o7cT11 ILE 61 HG13 0.02 0.07 -0.29 -0.04 1.21 0.98 1o7cT11 ILE 61 HG23 -0.09 -0.04 -0.26 -0.04 0.93 0.50 1o7cT11 ILE 61 HD13 0.01 -0.02 -0.18 -0.04 0.88 0.64 1o7cT11 VAL 62 H -0.99 -0.02 0.11 -0.55 8.24 6.79 1o7cT11 VAL 62 HA -0.06 0.14 0.48 -0.75 4.13 3.95 1o7cT11 VAL 62 HB 0.15 -0.10 -0.06 -0.04 2.12 2.06 1o7cT11 VAL 62 HG13 0.21 -0.01 -0.25 -0.04 0.97 0.89 1o7cT11 VAL 62 HG23 0.05 -0.00 -0.04 -0.04 0.95 0.92 1o7cT11 LYS 63 H 0.17 -0.06 -0.14 -0.55 8.42 7.84 1o7cT11 LYS 63 HA 0.07 0.29 0.88 -0.75 4.32 4.81 1o7cT11 LYS 63 HB2 0.22 -0.10 0.05 -0.04 1.87 2.00 1o7cT11 LYS 63 HB3 0.11 -0.00 -0.02 -0.04 1.79 1.83 1o7cT11 LYS 63 HG2 0.07 0.15 -0.08 -0.04 1.46 1.56 1o7cT11 LYS 63 HG3 0.07 -0.03 -0.08 -0.04 1.46 1.37 1o7cT11 LYS 63 HD2 0.04 -0.01 -0.09 -0.04 1.69 1.59 1o7cT11 LYS 63 HD3 0.03 0.04 -0.03 -0.04 1.68 1.68 1o7cT11 LYS 63 HE2 0.02 0.01 -0.03 -0.04 2.99 2.95 1o7cT11 LYS 63 HE3 0.02 -0.02 -0.03 -0.04 2.99 2.91 1o7cT11 PRO 64 HA 0.04 0.01 0.40 -0.51 4.44 4.37 1o7cT11 PRO 64 HB2 0.00 -0.06 0.11 -0.04 2.28 2.29 1o7cT11 PRO 64 HB3 0.00 0.06 0.02 -0.04 2.02 2.06 1o7cT11 PRO 64 HG2 -0.00 -0.05 -0.01 -0.04 2.03 1.93 1o7cT11 PRO 64 HG3 -0.00 0.33 0.12 -0.04 2.03 2.43 1o7cT11 PRO 64 HD2 0.02 0.04 0.13 -0.04 3.68 3.83 1o7cT11 PRO 64 HD3 0.01 0.29 -0.17 -0.04 3.65 3.75 1o7cT11 GLY 65 H 0.08 0.24 0.19 -0.55 8.43 8.39 1o7cT11 GLY 65 HA2 0.05 0.00 0.27 -0.51 4.01 3.82 1o7cT11 GLY 65 HA3 0.03 0.20 0.63 -0.51 4.01 4.37 1o7cT11 PRO 66 HA 0.03 0.19 0.42 -0.51 4.44 4.57 1o7cT11 PRO 66 HB2 0.04 0.04 0.17 -0.04 2.28 2.49 1o7cT11 PRO 66 HB3 0.02 0.12 0.11 -0.04 2.02 2.24 1o7cT11 PRO 66 HG2 0.03 -0.14 0.19 -0.04 2.03 2.07 1o7cT11 PRO 66 HG3 0.02 0.14 0.11 -0.04 2.03 2.26 1o7cT11 PRO 66 HD2 0.03 0.11 0.17 -0.04 3.68 3.95 1o7cT11 PRO 66 HD3 0.02 0.23 0.16 -0.04 3.65 4.02 1o7cT11 ASN 67 H 0.05 0.20 0.12 -0.55 8.53 8.36 1o7cT11 ASN 67 HA 0.08 0.17 0.54 -0.75 4.76 4.79 1o7cT11 ASN 67 HB2 0.04 0.06 0.13 -0.04 2.88 3.06 1o7cT11 ASN 67 HB3 0.04 -0.00 0.13 -0.04 2.79 2.92 1o7cT11 ASN 67 HD21 0.04 -0.15 0.05 -0.04 7.03 6.93 1o7cT11 ASN 67 HD22 0.03 0.05 -0.09 -0.04 7.74 7.69 1o7cT11 CYS 68 H 0.06 0.02 -0.50 -0.55 8.50 7.52 1o7cT11 CYS 68 HA 0.05 0.26 0.79 -0.75 4.58 4.92 1o7cT11 CYS 68 HB2 0.05 -0.05 0.03 -0.04 2.97 2.96 1o7cT11 CYS 68 HB3 0.08 0.02 0.21 -0.04 2.97 3.25 1o7cT11 GLY 69 H 0.09 0.22 -0.49 -0.55 8.43 7.70 1o7cT11 GLY 69 HA2 0.07 -0.01 0.51 -0.51 4.01 4.07 1o7cT11 GLY 69 HA3 0.07 0.08 0.24 -0.51 4.01 3.89 1o7cT11 PHE 70 H 0.15 0.28 -0.02 -0.55 8.34 8.21 1o7cT11 PHE 70 HA 0.01 0.11 0.39 -0.75 4.62 4.37 1o7cT11 PHE 70 HB2 -0.00 -0.06 -0.04 -0.04 3.15 3.01 1o7cT11 PHE 70 HB3 0.01 0.12 -0.11 -0.04 3.06 3.05 1o7cT11 PHE 70 HD2 0.02 0.01 0.03 -0.04 7.28 7.30 1o7cT11 PHE 70 HE2 0.01 -0.02 0.01 -0.04 7.38 7.34 1o7cT11 PHE 70 HZ 0.01 -0.02 0.01 -0.04 7.32 7.27 1o7cT11 GLY 71 H 0.00 0.31 -0.43 -0.55 8.43 7.78 1o7cT11 GLY 71 HA2 -0.16 -0.01 0.34 -0.51 4.01 3.67 1o7cT11 GLY 71 HA3 -0.05 0.04 0.16 -0.51 4.01 3.65 1o7cT11 LYS 72 H 0.03 0.18 -0.19 -0.55 8.42 7.88 1o7cT11 LYS 72 HA 0.01 0.11 0.86 -0.75 4.32 4.55 1o7cT11 LYS 72 HB2 0.10 0.06 0.11 -0.04 1.87 2.10 1o7cT11 LYS 72 HB3 0.07 -0.01 0.01 -0.04 1.79 1.82 1o7cT11 LYS 72 HG2 0.15 -0.08 -0.02 -0.04 1.46 1.47 1o7cT11 LYS 72 HG3 0.19 0.14 -0.25 -0.04 1.46 1.50 1o7cT11 LYS 72 HD2 0.26 0.02 -0.14 -0.04 1.69 1.79 1o7cT11 LYS 72 HD3 0.21 -0.05 -0.03 -0.04 1.68 1.77 1o7cT11 LYS 72 HE2 0.26 -0.05 -0.03 -0.04 2.99 3.13 1o7cT11 LYS 72 HE3 0.43 0.04 -0.03 -0.04 2.99 3.38 1o7cT11 THR 73 H 0.00 0.15 0.16 -0.55 8.28 8.04 1o7cT11 THR 73 HA -0.01 0.21 0.98 -0.75 4.39 4.82 1o7cT11 THR 73 HB -0.01 -0.04 -0.05 -0.04 4.32 4.18 1o7cT11 THR 73 HG23 -0.01 0.03 -0.04 -0.04 1.22 1.16 1o7cT11 GLY 74 H -0.03 0.23 0.11 -0.55 8.43 8.20 1o7cT11 GLY 74 HA2 -0.01 0.09 0.54 -0.51 4.01 4.12 1o7cT11 GLY 74 HA3 -0.04 -0.03 0.32 -0.51 4.01 3.75 1o7cT11 ILE 75 H -0.02 0.05 0.05 -0.55 8.25 7.78 1o7cT11 ILE 75 HA -0.04 0.10 0.07 -0.75 4.18 3.55 1o7cT11 ILE 75 HB 0.48 -0.04 0.08 -0.04 1.89 2.37 1o7cT11 ILE 75 HG12 -0.21 0.01 -0.11 -0.04 1.49 1.14 1o7cT11 ILE 75 HG13 -0.14 0.01 -0.05 -0.04 1.21 0.98 1o7cT11 ILE 75 HG23 -0.02 -0.02 -0.33 -0.04 0.93 0.52 1o7cT11 ILE 75 HD13 -0.32 0.00 -0.02 -0.04 0.88 0.50 1o7cT11 ILE 76 H -0.01 0.84 0.21 -0.55 8.25 8.73 1o7cT11 ILE 76 HA -0.14 0.10 0.38 -0.75 4.18 3.76 1o7cT11 ILE 76 HB 0.26 -0.15 0.26 -0.04 1.89 2.22 1o7cT11 ILE 76 HG12 0.11 0.41 0.21 -0.04 1.49 2.19 1o7cT11 ILE 76 HG13 0.19 -0.06 0.03 -0.04 1.21 1.33 1o7cT11 ILE 76 HG23 0.04 -0.00 -0.07 -0.04 0.93 0.86 1o7cT11 ILE 76 HD13 0.01 -0.04 -0.18 -0.04 0.88 0.62 1o7cT11 ASP 77 H -0.24 0.45 0.26 -0.55 8.40 8.31 1o7cT11 ASP 77 HA -0.31 0.14 0.88 -0.75 4.63 4.58 1o7cT11 ASP 77 HB2 -0.23 0.04 -0.15 -0.04 2.71 2.33 1o7cT11 ASP 77 HB3 -0.33 0.04 0.03 -0.04 2.70 2.40 1o7cT11 TYR 78 H 0.05 0.25 0.14 -0.55 8.29 8.19 1o7cT11 TYR 78 HA -0.12 0.18 0.66 -0.75 4.56 4.52 1o7cT11 TYR 78 HB2 -0.13 0.04 0.06 -0.04 3.06 2.99 1o7cT11 TYR 78 HB3 -0.08 0.01 0.08 -0.04 2.98 2.95 1o7cT11 TYR 78 HD2 -0.16 -0.00 -0.00 -0.04 7.15 6.95 1o7cT11 TYR 78 HE2 0.13 0.03 -0.05 -0.04 6.85 6.92 1o7cT11 GLY 79 H -0.09 -0.06 -0.16 -0.55 8.43 7.57 1o7cT11 GLY 79 HA2 -0.04 0.29 0.74 -0.51 4.01 4.49 1o7cT11 GLY 79 HA3 -0.08 -0.07 0.22 -0.51 4.01 3.58 1o7cT11 ILE 80 H -0.03 0.11 0.07 -0.55 8.25 7.86 1o7cT11 ILE 80 HA 0.02 0.07 0.46 -0.75 4.18 3.98 1o7cT11 ILE 80 HB -0.00 0.07 0.10 -0.04 1.89 2.02 1o7cT11 ILE 80 HG12 -0.01 -0.00 -0.40 -0.04 1.49 1.04 1o7cT11 ILE 80 HG13 -0.02 -0.10 -0.02 -0.04 1.21 1.04 1o7cT11 ILE 80 HG23 0.03 0.00 -0.03 -0.04 0.93 0.88 1o7cT11 ILE 80 HD13 -0.03 0.01 -0.07 -0.04 0.88 0.76 1o7cT11 ARG 81 H 0.05 0.14 0.23 -0.55 8.46 8.33 1o7cT11 ARG 81 HA 0.02 0.25 0.62 -0.75 4.34 4.47 1o7cT11 ARG 81 HB2 0.08 -0.08 0.09 -0.04 1.90 1.94 1o7cT11 ARG 81 HB3 0.04 0.05 0.15 -0.04 1.80 1.99 1o7cT11 ARG 81 HG2 -0.04 0.01 0.03 -0.04 1.67 1.62 1o7cT11 ARG 81 HG3 -0.02 0.11 -0.11 -0.04 1.67 1.60 1o7cT11 ARG 81 HD2 -0.07 0.12 0.21 -0.04 3.22 3.44 1o7cT11 ARG 81 HD3 -0.06 -0.07 0.09 -0.04 3.22 3.14 1o7cT11 LEU 82 H 0.06 -0.01 -0.43 -0.55 8.37 7.45 1o7cT11 LEU 82 HA 0.04 -0.01 0.25 -0.75 4.35 3.88 1o7cT11 LEU 82 HB2 0.03 0.03 -0.37 -0.04 1.64 1.29 1o7cT11 LEU 82 HB3 0.03 0.12 0.24 -0.04 1.64 2.00 1o7cT11 LEU 82 HG 0.02 0.03 0.03 -0.04 1.64 1.68 1o7cT11 LEU 82 HD13 0.02 -0.01 0.06 -0.04 0.93 0.97 1o7cT11 LEU 82 HD23 0.01 0.00 -0.02 -0.04 0.89 0.84 1o7cT11 ASN 83 H 0.17 0.02 -0.28 -0.55 8.53 7.89 1o7cT11 ASN 83 HA 0.11 0.22 0.74 -0.75 4.76 5.07 1o7cT11 ASN 83 HB2 0.14 0.10 -0.18 -0.04 2.88 2.90 1o7cT11 ASN 83 HB3 0.21 -0.11 0.19 -0.04 2.79 3.03 1o7cT11 ASN 83 HD21 0.10 -0.22 -0.03 -0.04 7.03 6.84 1o7cT11 ASN 83 HD22 0.05 0.07 0.00 -0.04 7.74 7.83 1o7cT11 ARG 84 H 0.10 0.29 -0.01 -0.55 8.46 8.29 1o7cT11 ARG 84 HA 0.11 0.10 0.55 -0.75 4.34 4.34 1o7cT11 ARG 84 HB2 0.02 0.10 0.12 -0.04 1.90 2.09 1o7cT11 ARG 84 HB3 -0.04 -0.11 0.26 -0.04 1.80 1.88 1o7cT11 ARG 84 HG2 -0.13 0.09 0.09 -0.04 1.67 1.68 1o7cT11 ARG 84 HG3 -0.21 0.01 0.10 -0.04 1.67 1.53 1o7cT11 ARG 84 HD2 0.03 -0.18 -0.02 -0.04 3.22 3.01 1o7cT11 ARG 84 HD3 -0.02 0.07 0.02 -0.04 3.22 3.26 1o7cT11 SER 85 H 0.17 0.06 -1.07 -0.55 8.46 7.08 1o7cT11 SER 85 HA 0.05 0.15 0.90 -0.75 4.49 4.83 1o7cT11 SER 85 HB2 0.06 -0.02 -0.02 -0.04 3.95 3.93 1o7cT11 SER 85 HB3 0.03 0.08 0.11 -0.04 3.93 4.11 1o7cT11 GLU 86 H 0.38 0.15 -0.07 -0.55 8.60 8.52 1o7cT11 GLU 86 HA -0.02 0.11 0.34 -0.75 4.29 3.97 1o7cT11 GLU 86 HB2 0.79 -0.02 0.10 -0.04 2.09 2.91 1o7cT11 GLU 86 HB3 -0.07 -0.06 0.10 -0.04 1.99 1.92 1o7cT11 GLU 86 HG2 0.21 -0.05 0.06 -0.04 2.34 2.51 1o7cT11 GLU 86 HG3 0.44 -0.00 0.09 -0.04 2.34 2.83 1o7cT11 ARG 87 H -1.08 0.15 0.06 -0.55 8.46 7.03 1o7cT11 ARG 87 HA -0.14 0.33 0.69 -0.75 4.34 4.47 1o7cT11 ARG 87 HB2 -0.22 0.04 -0.40 -0.04 1.90 1.28 1o7cT11 ARG 87 HB3 -0.19 0.10 -0.23 -0.04 1.80 1.44 1o7cT11 ARG 87 HG2 -0.29 0.04 -0.06 -0.04 1.67 1.31 1o7cT11 ARG 87 HG3 -0.77 -0.12 0.13 -0.04 1.67 0.87 1o7cT11 ARG 87 HD2 -0.67 -0.07 0.08 -0.04 3.22 2.51 1o7cT11 ARG 87 HD3 -0.22 0.21 -0.08 -0.04 3.22 3.09 1o7cT11 TRP 88 H 0.20 0.77 0.23 -0.55 7.97 8.63 1o7cT11 TRP 88 HA 0.23 0.10 0.70 -0.75 4.62 4.90 1o7cT11 TRP 88 HB2 -0.12 0.06 0.08 -0.04 3.23 3.22 1o7cT11 TRP 88 HB3 -0.01 0.19 0.26 -0.04 3.23 3.63 1o7cT11 TRP 88 HD1 -0.56 -0.01 -0.24 -0.04 7.22 6.37 1o7cT11 TRP 88 HE1 -0.17 -0.03 -0.07 -0.04 10.20 9.89 1o7cT11 TRP 88 HE3 -0.78 -0.07 0.16 -0.04 7.59 6.86 1o7cT11 TRP 88 HZ2 -0.12 -0.02 0.01 -0.04 7.44 7.27 1o7cT11 TRP 88 HZ3 -0.46 -0.01 0.05 -0.04 7.13 6.68 1o7cT11 TRP 88 HH2 -0.18 0.01 0.02 -0.04 7.19 7.00 1o7cT11 ASP 89 H 0.49 0.75 0.31 -0.55 8.40 9.40 1o7cT11 ASP 89 HA 0.24 0.06 0.96 -0.75 4.63 5.14 1o7cT11 ASP 89 HB2 0.20 0.07 0.02 -0.04 2.71 2.96 1o7cT11 ASP 89 HB3 0.29 0.14 0.25 -0.04 2.70 3.34 1o7cT11 ALA 90 H -0.08 0.69 0.31 -0.55 8.40 8.77 1o7cT11 ALA 90 HA 0.27 0.03 0.89 -0.75 4.34 4.78 1o7cT11 ALA 90 HB3 0.06 0.03 -0.08 -0.04 1.41 1.38 1o7cT11 TYR 91 H 0.29 0.31 0.14 -0.55 8.29 8.47 1o7cT11 TYR 91 HA 0.10 0.04 0.97 -0.75 4.56 4.91 1o7cT11 TYR 91 HB2 0.13 0.24 0.22 -0.04 3.06 3.62 1o7cT11 TYR 91 HB3 0.13 0.04 0.08 -0.04 2.98 3.19 1o7cT11 TYR 91 HD2 0.18 0.14 -0.16 -0.04 7.15 7.27 1o7cT11 TYR 91 HE2 -0.38 -0.00 -0.01 -0.04 6.85 6.41 1o7cT11 CYS 92 H -0.17 0.18 0.22 -0.55 8.50 8.18 1o7cT11 CYS 92 HA -0.11 0.06 0.53 -0.75 4.58 4.31 1o7cT11 CYS 92 HB2 -1.77 0.03 -0.13 -0.04 2.97 1.06 1o7cT11 CYS 92 HB3 -0.54 -0.00 0.01 -0.04 2.97 2.39 1o7cT11 TYR 93 H -0.12 0.17 0.14 -0.55 8.29 7.93 1o7cT11 TYR 93 HA -0.02 0.04 0.67 -0.75 4.56 4.49 1o7cT11 TYR 93 HB2 -0.03 -0.04 -0.21 -0.04 3.06 2.74 1o7cT11 TYR 93 HB3 -0.15 0.26 -0.15 -0.04 2.98 2.89 1o7cT11 TYR 93 HD2 -0.25 -0.04 -0.38 -0.04 7.15 6.44 1o7cT11 TYR 93 HE2 0.11 -0.03 -0.15 -0.04 6.85 6.73 1o7cT11 ASN 94 H -0.23 0.61 -0.00 -0.55 8.53 8.36 1o7cT11 ASN 94 HA -0.07 0.21 0.88 -0.75 4.76 5.02 1o7cT11 ASN 94 HB2 0.09 0.08 0.13 -0.04 2.88 3.14 1o7cT11 ASN 94 HB3 0.12 -0.13 0.15 -0.04 2.79 2.89 1o7cT11 ASN 94 HD21 0.17 -0.06 0.03 -0.04 7.03 7.13 1o7cT11 ASN 94 HD22 0.19 0.11 -0.25 -0.04 7.74 7.75 1o7cT11 PRO 95 HA 0.10 0.05 0.34 -0.51 4.44 4.42 1o7cT11 PRO 95 HB2 0.13 0.01 0.02 -0.04 2.28 2.41 1o7cT11 PRO 95 HB3 0.13 0.03 0.09 -0.04 2.02 2.23 1o7cT11 PRO 95 HG2 0.18 0.06 0.10 -0.04 2.03 2.33 1o7cT11 PRO 95 HG3 0.28 0.03 0.08 -0.04 2.03 2.38 1o7cT11 PRO 95 HD2 0.27 0.13 0.26 -0.04 3.68 4.29 1o7cT11 PRO 95 HD3 0.59 0.17 0.20 -0.04 3.65 4.58 1o7cT11 HIS 96 H 0.11 -0.15 -0.34 -0.55 8.41 7.49 1o7cT11 HIS 96 HA -0.04 0.27 0.87 -0.75 4.63 4.98 1o7cT11 HIS 96 HB2 -0.00 -0.01 -0.12 -0.04 3.26 3.09 1o7cT11 HIS 96 HB3 -0.01 -0.08 -0.04 -0.04 3.20 3.04 1o7cT11 HIS 96 HD2 -0.04 -0.10 -0.30 -0.04 6.97 6.48 1o7cT11 HIS 96 HE1 -0.02 -0.02 -0.01 -0.04 7.75 7.65 1o7cT11 ALA 97 H 0.06 -0.24 -0.08 -0.55 8.40 7.59 1o7cT11 ALA 97 HA -0.07 -0.04 0.31 -0.75 4.34 3.79 1o7cT11 ALA 97 HB3 -0.22 0.04 0.00 -0.04 1.41 1.20 1o7cT11 LYS 98 H 0.04 -0.02 -0.14 -0.55 8.42 7.74 1o7cT11 LYS 98 HA -0.02 0.21 0.22 -0.75 4.32 3.98 1o7cT11 LYS 98 HB2 0.16 -0.04 -0.01 -0.04 1.87 1.94 1o7cT11 LYS 98 HB3 0.03 -0.00 0.03 -0.04 1.79 1.80 1o7cT11 LYS 98 HG2 0.11 0.07 0.01 -0.04 1.46 1.60 1o7cT11 LYS 98 HG3 0.08 -0.02 -0.02 -0.04 1.46 1.46 1o7cT11 LYS 98 HD2 0.00 0.01 0.01 -0.04 1.69 1.67 1o7cT11 LYS 98 HD3 0.02 -0.00 0.00 -0.04 1.68 1.66 1o7cT11 LYS 98 HE2 0.01 -0.01 -0.00 -0.04 2.99 2.94 1o7cT11 LYS 98 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.95