============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 32 rings ring int. center anis. iso. PHE 6 1.000 0.262 17.483 7.267 -99.200 -91.000 HIS 23 0.900 13.249 -13.505 -4.740 -99.200 -91.000 PHE 25 1.000 11.083 -5.000 -2.801 -99.200 -91.000 TYR 37 0.840 -9.988 19.962 -1.333 -99.200 -91.000 PHE 44 1.000 4.104 4.916 -4.124 -99.200 -91.000 TRP 55 1.040 4.215 -2.388 -8.992 -99.200 -91.000 TRP6 55 1.020 5.571 -0.878 -7.739 -99.200 -91.000 TYR 64 0.840 2.337 2.352 8.994 -99.200 -91.000 PHE 69 1.000 0.070 14.587 2.931 -99.200 -91.000 TYR 72 0.840 -8.094 12.140 11.537 -99.200 -91.000 HIS 75 0.900 -17.572 15.163 13.300 -99.200 -91.000 HIS 79 0.900 -11.246 12.242 18.744 -99.200 -91.000 PHE 81 1.000 0.425 9.573 16.647 -99.200 -91.000 PHE 82 1.000 -2.539 8.636 11.548 -99.200 -91.000 TYR 90 0.840 3.424 9.081 12.025 -99.200 -91.000 PHE 98 1.000 0.990 -10.475 2.153 -99.200 -91.000 TYR 104 0.840 5.270 -7.983 2.029 -99.200 -91.000 PHE 112 1.000 5.686 18.387 6.749 -99.200 -91.000 PHE 128 1.000 5.876 -13.366 1.725 -99.200 -91.000 HIS 137 0.900 5.192 -11.100 -9.482 -99.200 -91.000 TYR 141 0.840 -1.575 -2.168 -11.295 -99.200 -91.000 TYR 143 0.840 -5.186 -1.700 -1.561 -99.200 -91.000 HIS 146 0.900 -7.980 -0.499 3.453 -99.200 -91.000 TYR 149 0.840 -12.360 -1.048 11.669 -99.200 -91.000 PHE 163 1.000 -4.820 -1.683 7.663 -99.200 -91.000 HIS 167 0.900 -3.397 -7.661 -1.159 -99.200 -91.000 HIS 179 0.900 -1.997 -4.908 6.033 -99.200 -91.000 TYR 180 0.840 -0.275 -4.740 16.406 -99.200 -91.000 HIS 197 0.900 -9.710 7.900 14.709 -99.200 -91.000 TYR 198 0.840 -14.996 3.877 10.057 -99.200 -91.000 HIS 215 0.900 4.503 2.424 -14.567 -99.200 -91.000 PHE 221 1.000 -10.075 10.941 -3.869 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1qy3A1 LYS 3 HA -0.03 0.01 0.26 -0.75 4.32 3.81 1qy3A1 LYS 3 HB2 -0.03 0.03 0.06 -0.04 1.87 1.89 1qy3A1 LYS 3 HB3 -0.02 -0.06 0.04 -0.04 1.79 1.71 1qy3A1 LYS 3 HG2 -0.03 0.02 -0.03 -0.04 1.46 1.38 1qy3A1 LYS 3 HG3 -0.02 -0.28 -0.15 -0.04 1.46 0.96 1qy3A1 LYS 3 HD2 -0.04 0.07 0.08 -0.04 1.69 1.76 1qy3A1 LYS 3 HD3 -0.04 0.03 0.01 -0.04 1.68 1.63 1qy3A1 LYS 3 HE2 -0.07 0.08 -0.00 -0.04 2.99 2.96 1qy3A1 LYS 3 HE3 -0.07 0.02 -0.02 -0.04 2.99 2.88 1qy3A1 GLY 4 H -0.02 0.20 0.13 -0.55 8.43 8.19 1qy3A1 GLY 4 HA2 0.01 0.06 0.28 -0.51 4.01 3.85 1qy3A1 GLY 4 HA3 0.04 0.40 0.39 -0.51 4.01 4.33 1qy3A1 GLU 5 H 0.01 0.10 -0.26 -0.55 8.60 7.91 1qy3A1 GLU 5 HA 0.18 0.10 0.36 -0.75 4.29 4.18 1qy3A1 GLU 5 HB2 0.01 0.02 0.06 -0.04 2.09 2.14 1qy3A1 GLU 5 HB3 -0.04 0.00 0.03 -0.04 1.99 1.95 1qy3A1 GLU 5 HG2 -0.01 -0.02 -0.06 -0.04 2.34 2.21 1qy3A1 GLU 5 HG3 0.01 0.03 -0.21 -0.04 2.34 2.12 1qy3A1 GLU 6 H 0.02 0.39 -0.37 -0.55 8.60 8.10 1qy3A1 GLU 6 HA 0.02 0.02 0.36 -0.75 4.29 3.93 1qy3A1 GLU 6 HB2 -0.03 0.22 0.04 -0.04 2.09 2.28 1qy3A1 GLU 6 HB3 -0.02 -0.06 0.09 -0.04 1.99 1.96 1qy3A1 GLU 6 HG2 -0.01 -0.07 0.00 -0.04 2.34 2.23 1qy3A1 GLU 6 HG3 -0.01 -0.09 -0.01 -0.04 2.34 2.19 1qy3A1 LEU 7 H 0.01 0.44 -0.41 -0.55 8.37 7.86 1qy3A1 LEU 7 HA -0.21 0.08 0.59 -0.75 4.35 4.05 1qy3A1 LEU 7 HB2 -0.44 0.16 0.03 -0.04 1.64 1.36 1qy3A1 LEU 7 HB3 -0.77 -0.04 0.11 -0.04 1.64 0.90 1qy3A1 LEU 7 HG -0.18 0.04 -0.04 -0.04 1.64 1.42 1qy3A1 LEU 7 HD13 -0.47 0.01 -0.06 -0.04 0.93 0.37 1qy3A1 LEU 7 HD23 -0.32 -0.01 -0.04 -0.04 0.89 0.47 1qy3A1 PHE 8 H 0.16 0.38 -0.34 -0.55 8.34 7.98 1qy3A1 PHE 8 HA 0.11 0.24 0.88 -0.75 4.62 5.10 1qy3A1 PHE 8 HB2 0.00 0.11 0.09 -0.04 3.15 3.31 1qy3A1 PHE 8 HB3 0.04 -0.11 0.18 -0.04 3.06 3.13 1qy3A1 PHE 8 HD2 -0.12 0.00 -0.04 -0.04 7.28 7.08 1qy3A1 PHE 8 HE2 -0.54 0.00 -0.12 -0.04 7.38 6.67 1qy3A1 PHE 8 HZ -0.01 -0.04 -0.14 -0.04 7.32 7.08 1qy3A1 THR 9 H 0.06 0.22 -0.19 -0.55 8.28 7.82 1qy3A1 THR 9 HA 0.07 0.05 0.41 -0.75 4.39 4.18 1qy3A1 THR 9 HB 0.03 -0.05 0.07 -0.04 4.32 4.33 1qy3A1 THR 9 HG23 0.03 0.00 0.04 -0.04 1.22 1.25 1qy3A1 GLY 10 H 0.08 0.13 -0.35 -0.55 8.43 7.74 1qy3A1 GLY 10 HA2 0.10 0.15 0.83 -0.51 4.01 4.58 1qy3A1 GLY 10 HA3 0.07 0.00 0.27 -0.51 4.01 3.84 1qy3A1 VAL 11 H 0.08 0.07 0.14 -0.55 8.24 7.99 1qy3A1 VAL 11 HA 0.11 0.20 0.63 -0.75 4.13 4.31 1qy3A1 VAL 11 HB 0.04 -0.02 0.14 -0.04 2.12 2.24 1qy3A1 VAL 11 HG13 0.01 -0.00 -0.15 -0.04 0.97 0.79 1qy3A1 VAL 11 HG23 0.07 -0.01 0.01 -0.04 0.95 0.98 1qy3A1 VAL 12 H 0.10 0.56 0.43 -0.55 8.24 8.78 1qy3A1 VAL 12 HA 0.10 0.23 1.03 -0.75 4.13 4.73 1qy3A1 VAL 12 HB 0.55 -0.07 0.19 -0.04 2.12 2.74 1qy3A1 VAL 12 HG13 0.23 0.07 0.00 -0.04 0.97 1.22 1qy3A1 VAL 12 HG23 0.10 0.04 -0.07 -0.04 0.95 0.97 1qy3A1 PRO 13 HA -0.05 0.15 0.76 -0.51 4.44 4.79 1qy3A1 PRO 13 HB2 -0.01 0.02 0.09 -0.04 2.28 2.34 1qy3A1 PRO 13 HB3 -0.01 -0.01 0.16 -0.04 2.02 2.11 1qy3A1 PRO 13 HG2 0.04 -0.01 0.16 -0.04 2.03 2.18 1qy3A1 PRO 13 HG3 0.02 -0.01 0.08 -0.04 2.03 2.08 1qy3A1 PRO 13 HD2 0.07 0.25 0.38 -0.04 3.68 4.35 1qy3A1 PRO 13 HD3 0.03 0.09 0.15 -0.04 3.65 3.88 1qy3A1 ILE 14 H -0.08 0.73 0.44 -0.55 8.25 8.79 1qy3A1 ILE 14 HA -0.03 0.34 1.05 -0.75 4.18 4.79 1qy3A1 ILE 14 HB -0.12 -0.12 -0.22 -0.04 1.89 1.38 1qy3A1 ILE 14 HG12 0.01 0.05 -0.16 -0.04 1.49 1.35 1qy3A1 ILE 14 HG13 -0.22 0.05 -0.34 -0.04 1.21 0.67 1qy3A1 ILE 14 HG23 0.00 0.00 -0.29 -0.04 0.93 0.61 1qy3A1 ILE 14 HD13 -0.51 -0.02 -0.31 -0.04 0.88 0.00 1qy3A1 LEU 15 H -0.02 0.71 0.31 -0.55 8.37 8.82 1qy3A1 LEU 15 HA -0.03 0.28 0.95 -0.75 4.35 4.80 1qy3A1 LEU 15 HB2 -0.02 -0.03 0.10 -0.04 1.64 1.66 1qy3A1 LEU 15 HB3 -0.00 -0.01 0.03 -0.04 1.64 1.62 1qy3A1 LEU 15 HG -0.02 -0.03 -0.28 -0.04 1.64 1.27 1qy3A1 LEU 15 HD13 -0.01 -0.01 -0.06 -0.04 0.93 0.82 1qy3A1 LEU 15 HD23 -0.02 0.02 0.11 -0.04 0.89 0.96 1qy3A1 VAL 16 H 0.03 0.63 0.31 -0.55 8.24 8.66 1qy3A1 VAL 16 HA 0.07 0.27 1.03 -0.75 4.13 4.74 1qy3A1 VAL 16 HB 0.33 -0.14 0.08 -0.04 2.12 2.34 1qy3A1 VAL 16 HG13 0.20 0.01 -0.13 -0.04 0.97 1.01 1qy3A1 VAL 16 HG23 0.19 0.03 -0.23 -0.04 0.95 0.90 1qy3A1 GLU 17 H 0.05 0.72 0.37 -0.55 8.60 9.20 1qy3A1 GLU 17 HA 0.08 0.23 1.09 -0.75 4.29 4.93 1qy3A1 GLU 17 HB2 0.02 -0.02 0.20 -0.04 2.09 2.24 1qy3A1 GLU 17 HB3 0.02 0.01 0.08 -0.04 1.99 2.06 1qy3A1 GLU 17 HG2 0.03 -0.04 -0.26 -0.04 2.34 2.03 1qy3A1 GLU 17 HG3 0.02 -0.01 -0.01 -0.04 2.34 2.29 1qy3A1 LEU 18 H 0.07 0.73 0.39 -0.55 8.37 9.01 1qy3A1 LEU 18 HA -0.02 0.32 1.11 -0.75 4.35 5.02 1qy3A1 LEU 18 HB2 0.04 0.02 -0.13 -0.04 1.64 1.53 1qy3A1 LEU 18 HB3 0.08 -0.03 0.05 -0.04 1.64 1.70 1qy3A1 LEU 18 HG -0.12 -0.05 -0.44 -0.04 1.64 1.00 1qy3A1 LEU 18 HD13 -0.09 0.02 -0.25 -0.04 0.93 0.57 1qy3A1 LEU 18 HD23 0.08 -0.01 -0.22 -0.04 0.89 0.70 1qy3A1 ASP 19 H -0.10 0.65 0.37 -0.55 8.40 8.77 1qy3A1 ASP 19 HA -0.19 0.16 1.04 -0.75 4.63 4.88 1qy3A1 ASP 19 HB2 -0.09 0.05 0.28 -0.04 2.71 2.91 1qy3A1 ASP 19 HB3 -0.12 0.01 0.11 -0.04 2.70 2.67 1qy3A1 GLY 20 H -0.69 0.85 0.41 -0.55 8.43 8.45 1qy3A1 GLY 20 HA2 -0.41 0.32 1.14 -0.51 4.01 4.55 1qy3A1 GLY 20 HA3 -1.32 -0.06 0.28 -0.51 4.01 2.39 1qy3A1 ASP 21 H -0.17 0.33 0.13 -0.55 8.40 8.13 1qy3A1 ASP 21 HA 0.02 0.24 0.51 -0.75 4.63 4.64 1qy3A1 ASP 21 HB2 -0.06 0.10 -0.13 -0.04 2.71 2.57 1qy3A1 ASP 21 HB3 -0.03 0.00 0.18 -0.04 2.70 2.81 1qy3A1 VAL 22 H 0.20 0.66 0.10 -0.55 8.24 8.64 1qy3A1 VAL 22 HA 0.14 0.20 1.06 -0.75 4.13 4.78 1qy3A1 VAL 22 HB 0.02 0.09 0.06 -0.04 2.12 2.25 1qy3A1 VAL 22 HG13 -0.29 -0.01 -0.18 -0.04 0.97 0.44 1qy3A1 VAL 22 HG23 0.06 -0.02 -0.19 -0.04 0.95 0.77 1qy3A1 ASN 23 H 0.17 0.63 0.22 -0.55 8.53 9.00 1qy3A1 ASN 23 HA 0.11 0.00 0.39 -0.75 4.76 4.51 1qy3A1 ASN 23 HB2 0.22 0.12 -0.22 -0.04 2.88 2.95 1qy3A1 ASN 23 HB3 0.13 0.06 0.25 -0.04 2.79 3.19 1qy3A1 ASN 23 HD21 0.16 0.16 0.12 -0.04 7.03 7.43 1qy3A1 ASN 23 HD22 0.13 0.05 0.04 -0.04 7.74 7.92 1qy3A1 GLY 24 H 0.05 0.07 -0.36 -0.55 8.43 7.64 1qy3A1 GLY 24 HA2 -0.02 0.00 0.23 -0.51 4.01 3.71 1qy3A1 GLY 24 HA3 -0.10 0.16 0.53 -0.51 4.01 4.09 1qy3A1 HIS 25 H 0.09 0.46 -0.50 -0.55 8.41 7.92 1qy3A1 HIS 25 HA 0.03 0.11 0.65 -0.75 4.63 4.66 1qy3A1 HIS 25 HB2 0.02 -0.01 0.19 -0.04 3.26 3.42 1qy3A1 HIS 25 HB3 0.01 0.04 0.02 -0.04 3.20 3.23 1qy3A1 HIS 25 HD2 -0.00 0.00 0.01 -0.04 6.97 6.93 1qy3A1 HIS 25 HE1 -0.01 -0.06 0.02 -0.04 7.75 7.66 1qy3A1 LYS 26 H 0.08 0.21 0.21 -0.55 8.42 8.37 1qy3A1 LYS 26 HA 0.04 0.22 0.82 -0.75 4.32 4.65 1qy3A1 LYS 26 HB2 0.03 -0.02 0.16 -0.04 1.87 2.00 1qy3A1 LYS 26 HB3 -0.01 0.02 0.11 -0.04 1.79 1.87 1qy3A1 LYS 26 HG2 -0.01 -0.01 -0.00 -0.04 1.46 1.39 1qy3A1 LYS 26 HG3 0.01 0.11 0.02 -0.04 1.46 1.55 1qy3A1 LYS 26 HD2 -0.00 -0.00 0.04 -0.04 1.69 1.68 1qy3A1 LYS 26 HD3 -0.02 0.01 0.02 -0.04 1.68 1.65 1qy3A1 LYS 26 HE2 -0.01 0.03 0.02 -0.04 2.99 2.99 1qy3A1 LYS 26 HE3 -0.01 -0.01 0.01 -0.04 2.99 2.93 1qy3A1 PHE 27 H -0.21 0.56 0.33 -0.55 8.34 8.47 1qy3A1 PHE 27 HA -0.02 0.11 0.53 -0.75 4.62 4.48 1qy3A1 PHE 27 HB2 -0.07 -0.04 -0.01 -0.04 3.15 2.99 1qy3A1 PHE 27 HB3 -0.06 0.18 -0.22 -0.04 3.06 2.92 1qy3A1 PHE 27 HD2 -0.10 0.12 -0.38 -0.04 7.28 6.89 1qy3A1 PHE 27 HE2 -0.18 -0.02 -0.24 -0.04 7.38 6.89 1qy3A1 PHE 27 HZ -0.28 -0.01 -0.21 -0.04 7.32 6.77 1qy3A1 SER 28 H 0.17 0.17 0.20 -0.55 8.46 8.45 1qy3A1 SER 28 HA -0.06 0.33 1.08 -0.75 4.49 5.09 1qy3A1 SER 28 HB2 0.05 -0.09 0.06 -0.04 3.95 3.93 1qy3A1 SER 28 HB3 0.03 0.09 0.10 -0.04 3.93 4.10 1qy3A1 VAL 29 H 0.08 0.69 0.37 -0.55 8.24 8.84 1qy3A1 VAL 29 HA 0.26 0.23 1.04 -0.75 4.13 4.91 1qy3A1 VAL 29 HB 0.20 -0.05 0.01 -0.04 2.12 2.24 1qy3A1 VAL 29 HG13 0.50 0.00 -0.29 -0.04 0.97 1.14 1qy3A1 VAL 29 HG23 0.24 -0.01 -0.28 -0.04 0.95 0.85 1qy3A1 SER 30 H 0.23 0.72 0.41 -0.55 8.46 9.27 1qy3A1 SER 30 HA 0.13 0.27 1.17 -0.75 4.49 5.30 1qy3A1 SER 30 HB2 0.09 -0.02 0.20 -0.04 3.95 4.18 1qy3A1 SER 30 HB3 0.06 0.05 0.07 -0.04 3.93 4.07 1qy3A1 GLY 31 H 0.11 0.89 0.46 -0.55 8.43 9.35 1qy3A1 GLY 31 HA2 -0.18 0.34 1.17 -0.51 4.01 4.83 1qy3A1 GLY 31 HA3 -0.12 -0.04 0.31 -0.51 4.01 3.65 1qy3A1 GLU 32 H -0.30 0.51 0.38 -0.55 8.60 8.65 1qy3A1 GLU 32 HA -0.11 0.34 0.94 -0.75 4.29 4.70 1qy3A1 GLU 32 HB2 -0.11 -0.03 0.13 -0.04 2.09 2.04 1qy3A1 GLU 32 HB3 -0.09 0.01 0.10 -0.04 1.99 1.97 1qy3A1 GLU 32 HG2 -0.05 0.08 0.13 -0.04 2.34 2.46 1qy3A1 GLU 32 HG3 -0.05 -0.05 -0.27 -0.04 2.34 1.93 1qy3A1 GLY 33 H -0.12 0.50 0.40 -0.55 8.43 8.66 1qy3A1 GLY 33 HA2 -0.13 -0.01 0.44 -0.51 4.01 3.80 1qy3A1 GLY 33 HA3 -0.18 0.23 0.79 -0.51 4.01 4.34 1qy3A1 GLU 34 H -0.16 0.61 0.43 -0.55 8.60 8.93 1qy3A1 GLU 34 HA -0.18 0.23 0.92 -0.75 4.29 4.50 1qy3A1 GLU 34 HB2 -0.09 0.02 0.01 -0.04 2.09 1.99 1qy3A1 GLU 34 HB3 -0.08 0.02 -0.11 -0.04 1.99 1.78 1qy3A1 GLU 34 HG2 -0.09 -0.05 -0.01 -0.04 2.34 2.15 1qy3A1 GLU 34 HG3 -0.10 -0.01 -0.05 -0.04 2.34 2.13 1qy3A1 GLY 35 H -0.32 0.59 0.37 -0.55 8.43 8.51 1qy3A1 GLY 35 HA2 -0.37 0.32 1.00 -0.51 4.01 4.46 1qy3A1 GLY 35 HA3 -1.38 0.02 0.36 -0.51 4.01 2.50 1qy3A1 ASP 36 H 0.01 0.76 0.18 -0.55 8.40 8.80 1qy3A1 ASP 36 HA 0.22 0.27 0.80 -0.75 4.63 5.17 1qy3A1 ASP 36 HB2 0.11 0.00 -0.13 -0.04 2.71 2.66 1qy3A1 ASP 36 HB3 0.27 -0.08 0.18 -0.04 2.70 3.02 1qy3A1 ALA 37 H 0.43 0.36 0.05 -0.55 8.40 8.70 1qy3A1 ALA 37 HA 0.23 0.24 0.34 -0.75 4.34 4.39 1qy3A1 ALA 37 HB3 0.19 0.10 0.09 -0.04 1.41 1.74 1qy3A1 THR 38 H 0.04 0.16 -0.28 -0.55 8.28 7.65 1qy3A1 THR 38 HA -0.12 0.07 0.35 -0.75 4.39 3.94 1qy3A1 THR 38 HB -0.66 -0.05 -0.01 -0.04 4.32 3.55 1qy3A1 THR 38 HG23 -0.41 -0.01 0.03 -0.04 1.22 0.79 1qy3A1 TYR 39 H 0.06 0.30 -0.30 -0.55 8.29 7.80 1qy3A1 TYR 39 HA 0.09 0.17 0.83 -0.75 4.56 4.90 1qy3A1 TYR 39 HB2 0.13 -0.01 0.03 -0.04 3.06 3.18 1qy3A1 TYR 39 HB3 0.15 -0.01 0.12 -0.04 2.98 3.19 1qy3A1 TYR 39 HD2 0.07 0.02 -0.03 -0.04 7.15 7.16 1qy3A1 TYR 39 HE2 0.05 -0.01 -0.04 -0.04 6.85 6.81 1qy3A1 GLY 40 H 0.14 0.18 -0.16 -0.55 8.43 8.05 1qy3A1 GLY 40 HA2 0.14 0.42 0.41 -0.51 4.01 4.48 1qy3A1 GLY 40 HA3 0.15 0.05 0.55 -0.51 4.01 4.25 1qy3A1 LYS 41 H 0.18 0.27 -0.16 -0.55 8.42 8.16 1qy3A1 LYS 41 HA -0.31 0.29 0.84 -0.75 4.32 4.39 1qy3A1 LYS 41 HB2 0.21 0.05 -0.06 -0.04 1.87 2.03 1qy3A1 LYS 41 HB3 0.08 -0.10 0.07 -0.04 1.79 1.79 1qy3A1 LYS 41 HG2 -0.18 -0.03 -0.27 -0.04 1.46 0.94 1qy3A1 LYS 41 HG3 -0.56 0.05 -0.03 -0.04 1.46 0.88 1qy3A1 LYS 41 HD2 0.19 0.02 -0.05 -0.04 1.69 1.81 1qy3A1 LYS 41 HD3 0.01 -0.05 -0.07 -0.04 1.68 1.53 1qy3A1 LYS 41 HE2 -0.05 -0.02 -0.09 -0.04 2.99 2.79 1qy3A1 LYS 41 HE3 0.04 0.01 -0.06 -0.04 2.99 2.94 1qy3A1 LEU 42 H -0.35 0.66 0.39 -0.55 8.37 8.53 1qy3A1 LEU 42 HA -0.22 0.23 1.00 -0.75 4.35 4.61 1qy3A1 LEU 42 HB2 -0.14 -0.05 0.12 -0.04 1.64 1.54 1qy3A1 LEU 42 HB3 -0.12 -0.02 -0.09 -0.04 1.64 1.38 1qy3A1 LEU 42 HG -0.04 0.04 -0.39 -0.04 1.64 1.21 1qy3A1 LEU 42 HD13 0.02 -0.00 -0.22 -0.04 0.93 0.70 1qy3A1 LEU 42 HD23 -0.19 0.01 -0.08 -0.04 0.89 0.60 1qy3A1 THR 43 H -0.18 0.67 0.28 -0.55 8.28 8.50 1qy3A1 THR 43 HA -0.14 0.26 1.02 -0.75 4.39 4.79 1qy3A1 THR 43 HB -0.10 -0.00 0.10 -0.04 4.32 4.28 1qy3A1 THR 43 HG23 -0.12 -0.01 -0.08 -0.04 1.22 0.97 1qy3A1 LEU 44 H -0.13 0.73 0.33 -0.55 8.37 8.75 1qy3A1 LEU 44 HA -0.25 0.24 0.93 -0.75 4.35 4.51 1qy3A1 LEU 44 HB2 -0.15 -0.03 -0.07 -0.04 1.64 1.34 1qy3A1 LEU 44 HB3 -0.79 -0.02 -0.12 -0.04 1.64 0.67 1qy3A1 LEU 44 HG -0.17 0.02 -0.52 -0.04 1.64 0.92 1qy3A1 LEU 44 HD13 0.11 0.01 -0.25 -0.04 0.93 0.76 1qy3A1 LEU 44 HD23 -0.24 -0.00 -0.34 -0.04 0.89 0.27 1qy3A1 LYS 45 H -0.39 0.65 0.35 -0.55 8.42 8.47 1qy3A1 LYS 45 HA -0.17 0.19 1.05 -0.75 4.32 4.63 1qy3A1 LYS 45 HB2 -0.11 -0.02 -0.00 -0.04 1.87 1.69 1qy3A1 LYS 45 HB3 -0.14 0.01 0.19 -0.04 1.79 1.80 1qy3A1 LYS 45 HG2 -0.06 0.05 -0.26 -0.04 1.46 1.15 1qy3A1 LYS 45 HG3 -0.02 -0.04 -0.05 -0.04 1.46 1.31 1qy3A1 LYS 45 HD2 -0.06 -0.02 -0.04 -0.04 1.69 1.52 1qy3A1 LYS 45 HD3 -0.08 0.01 -0.05 -0.04 1.68 1.52 1qy3A1 LYS 45 HE2 -0.09 0.03 -0.11 -0.04 2.99 2.78 1qy3A1 LYS 45 HE3 -0.12 -0.05 -0.06 -0.04 2.99 2.73 1qy3A1 PHE 46 H -0.06 0.76 0.32 -0.55 8.34 8.81 1qy3A1 PHE 46 HA 0.02 0.26 0.97 -0.75 4.62 5.12 1qy3A1 PHE 46 HB2 -0.31 -0.01 0.08 -0.04 3.15 2.87 1qy3A1 PHE 46 HB3 0.18 -0.03 -0.12 -0.04 3.06 3.06 1qy3A1 PHE 46 HD2 0.01 0.05 -0.21 -0.04 7.28 7.09 1qy3A1 PHE 46 HE2 0.01 0.01 -0.20 -0.04 7.38 7.17 1qy3A1 PHE 46 HZ 0.02 0.14 -0.23 -0.04 7.32 7.20 1qy3A1 ILE 47 H 0.24 0.71 0.38 -0.55 8.25 9.03 1qy3A1 ILE 47 HA 0.23 0.20 1.04 -0.75 4.18 4.90 1qy3A1 ILE 47 HB 0.11 -0.02 0.12 -0.04 1.89 2.06 1qy3A1 ILE 47 HG12 0.03 0.00 -0.12 -0.04 1.49 1.36 1qy3A1 ILE 47 HG13 0.03 -0.04 -0.46 -0.04 1.21 0.69 1qy3A1 ILE 47 HG23 0.11 0.01 -0.22 -0.04 0.93 0.78 1qy3A1 ILE 47 HD13 -0.01 -0.01 -0.07 -0.04 0.88 0.76 1qy3A1 CYS 48 H 0.46 0.74 0.29 -0.55 8.50 9.45 1qy3A1 CYS 48 HA 0.27 0.16 0.89 -0.75 4.58 5.15 1qy3A1 CYS 48 HB2 0.20 -0.07 0.07 -0.04 2.97 3.13 1qy3A1 CYS 48 HB3 0.25 0.13 0.33 -0.04 2.97 3.63 1qy3A1 THR 49 H 0.15 0.35 0.23 -0.55 8.28 8.46 1qy3A1 THR 49 HA 0.09 0.14 0.62 -0.75 4.39 4.48 1qy3A1 THR 49 HB 0.06 0.01 0.11 -0.04 4.32 4.46 1qy3A1 THR 49 HG23 0.08 0.02 -0.01 -0.04 1.22 1.27 1qy3A1 THR 50 H 0.10 0.12 -0.13 -0.55 8.28 7.82 1qy3A1 THR 50 HA 0.05 0.21 0.83 -0.75 4.39 4.73 1qy3A1 THR 50 HB 0.07 0.09 0.13 -0.04 4.32 4.57 1qy3A1 THR 50 HG23 0.05 -0.00 -0.04 -0.04 1.22 1.19 1qy3A1 GLY 51 H 0.07 0.23 -0.25 -0.55 8.43 7.93 1qy3A1 GLY 51 HA2 0.04 0.02 0.27 -0.51 4.01 3.83 1qy3A1 GLY 51 HA3 0.03 0.17 0.93 -0.51 4.01 4.63 1qy3A1 LYS 52 H 0.00 0.17 0.12 -0.55 8.42 8.16 1qy3A1 LYS 52 HA -0.01 0.05 0.65 -0.75 4.32 4.26 1qy3A1 LYS 52 HB2 -0.03 -0.03 0.09 -0.04 1.87 1.87 1qy3A1 LYS 52 HB3 -0.05 0.02 0.02 -0.04 1.79 1.73 1qy3A1 LYS 52 HG2 -0.12 0.11 -0.03 -0.04 1.46 1.39 1qy3A1 LYS 52 HG3 -0.07 -0.03 0.04 -0.04 1.46 1.36 1qy3A1 LYS 52 HD2 -0.09 -0.04 -0.02 -0.04 1.69 1.49 1qy3A1 LYS 52 HD3 -0.11 0.00 -0.12 -0.04 1.68 1.41 1qy3A1 LYS 52 HE2 -0.36 0.13 -0.03 -0.04 2.99 2.68 1qy3A1 LYS 52 HE3 -0.22 -0.05 -0.01 -0.04 2.99 2.67 1qy3A1 LEU 53 H -0.14 0.11 0.16 -0.55 8.37 7.95 1qy3A1 LEU 53 HA -0.43 0.09 0.50 -0.75 4.35 3.75 1qy3A1 LEU 53 HB2 -0.59 -0.03 0.08 -0.04 1.64 1.07 1qy3A1 LEU 53 HB3 -0.60 0.08 0.11 -0.04 1.64 1.19 1qy3A1 LEU 53 HG -0.95 -0.10 -0.10 -0.04 1.64 0.45 1qy3A1 LEU 53 HD13 -0.77 -0.01 -0.14 -0.04 0.93 -0.03 1qy3A1 LEU 53 HD23 -1.79 0.05 -0.22 -0.04 0.89 -1.12 1qy3A1 PRO 54 HA -0.14 0.15 0.49 -0.51 4.44 4.43 1qy3A1 PRO 54 HB2 -0.43 -0.00 0.01 -0.04 2.28 1.82 1qy3A1 PRO 54 HB3 -0.25 0.04 0.03 -0.04 2.02 1.80 1qy3A1 PRO 54 HG2 -0.60 -0.05 -0.14 -0.04 2.03 1.20 1qy3A1 PRO 54 HG3 -0.10 0.09 -0.14 -0.04 2.03 1.84 1qy3A1 PRO 54 HD2 -0.94 -0.02 0.11 -0.04 3.68 2.79 1qy3A1 PRO 54 HD3 -0.24 0.32 0.11 -0.04 3.65 3.79 1qy3A1 VAL 55 H -0.55 0.07 -0.41 -0.55 8.24 6.80 1qy3A1 VAL 55 HA -0.55 0.25 0.58 -0.75 4.13 3.65 1qy3A1 VAL 55 HB -0.29 0.02 -0.06 -0.04 2.12 1.75 1qy3A1 VAL 55 HG13 -0.38 -0.02 -0.27 -0.04 0.97 0.26 1qy3A1 VAL 55 HG23 -0.58 -0.01 -0.25 -0.04 0.95 0.07 1qy3A1 PRO 56 HA -0.00 0.14 0.57 -0.51 4.44 4.64 1qy3A1 PRO 56 HB2 -0.07 -0.15 -0.02 -0.04 2.28 2.00 1qy3A1 PRO 56 HB3 0.05 0.14 0.06 -0.04 2.02 2.23 1qy3A1 PRO 56 HG2 -0.19 0.00 0.14 -0.04 2.03 1.95 1qy3A1 PRO 56 HG3 -0.23 0.09 0.10 -0.04 2.03 1.95 1qy3A1 PRO 56 HD2 -0.31 -0.06 0.16 -0.04 3.68 3.43 1qy3A1 PRO 56 HD3 -0.54 0.44 0.20 -0.04 3.65 3.71 1qy3A1 TRP 57 H 0.24 0.20 0.09 -0.55 7.97 7.96 1qy3A1 TRP 57 HA 0.01 0.05 0.24 -0.75 4.62 4.16 1qy3A1 TRP 57 HB2 0.30 0.05 0.08 -0.04 3.23 3.62 1qy3A1 TRP 57 HB3 0.14 -0.02 -0.10 -0.04 3.23 3.22 1qy3A1 TRP 57 HD1 0.00 0.02 0.04 -0.04 7.22 7.24 1qy3A1 TRP 57 HE1 -0.02 -0.07 -0.07 -0.04 10.20 10.00 1qy3A1 TRP 57 HE3 -0.03 -0.06 -0.15 -0.04 7.59 7.31 1qy3A1 TRP 57 HZ2 0.07 0.10 -0.35 -0.04 7.44 7.22 1qy3A1 TRP 57 HZ3 -0.00 -0.02 -0.23 -0.04 7.13 6.83 1qy3A1 TRP 57 HH2 0.13 -0.05 -0.41 -0.04 7.19 6.82 1qy3A1 PRO 58 HA 0.19 0.05 0.32 -0.51 4.44 4.49 1qy3A1 PRO 58 HB2 0.11 -0.02 -0.02 -0.04 2.28 2.30 1qy3A1 PRO 58 HB3 0.40 0.12 0.12 -0.04 2.02 2.62 1qy3A1 PRO 58 HG2 0.17 0.36 0.14 -0.04 2.03 2.66 1qy3A1 PRO 58 HG3 0.10 -0.00 0.02 -0.04 2.03 2.10 1qy3A1 PRO 58 HD2 0.17 0.08 -0.12 -0.04 3.68 3.77 1qy3A1 PRO 58 HD3 0.41 0.06 0.04 -0.04 3.65 4.12 1qy3A1 THR 59 H 0.04 0.38 -0.47 -0.55 8.28 7.67 1qy3A1 THR 59 HA 0.25 0.06 0.28 -0.75 4.39 4.22 1qy3A1 THR 59 HB 0.32 -0.05 -0.02 -0.04 4.32 4.53 1qy3A1 THR 59 HG23 -0.26 -0.02 -0.06 -0.04 1.22 0.84 1qy3A1 LEU 60 H 0.16 0.46 -0.49 -0.55 8.37 7.96 1qy3A1 LEU 60 HA 0.20 0.11 0.68 -0.75 4.35 4.58 1qy3A1 LEU 60 HB2 0.11 0.18 -0.10 -0.04 1.64 1.79 1qy3A1 LEU 60 HB3 0.04 -0.08 -0.06 -0.04 1.64 1.50 1qy3A1 LEU 60 HG -0.11 0.09 -0.28 -0.04 1.64 1.30 1qy3A1 LEU 60 HD13 -0.27 -0.01 -0.22 -0.04 0.93 0.40 1qy3A1 LEU 60 HD23 -0.05 0.00 -0.26 -0.04 0.89 0.54 1qy3A1 VAL 61 H 0.13 0.36 -0.31 -0.55 8.24 7.88 1qy3A1 VAL 61 HA -0.11 0.06 0.16 -0.75 4.13 3.49 1qy3A1 VAL 61 HB -0.41 0.10 0.02 -0.04 2.12 1.79 1qy3A1 VAL 61 HG13 -0.57 0.00 -0.29 -0.04 0.97 0.07 1qy3A1 VAL 61 HG23 -0.18 0.02 -0.13 -0.04 0.95 0.62 1qy3A1 THR 62 H 0.20 0.21 -0.31 -0.55 8.28 7.83 1qy3A1 THR 62 HA 0.16 0.10 0.09 -0.75 4.39 3.99 1qy3A1 THR 62 HB 0.32 0.01 -0.18 -0.04 4.32 4.44 1qy3A1 THR 62 HG23 0.16 0.02 -0.15 -0.04 1.22 1.21 1qy3A1 THR 63 H 0.21 0.16 -0.48 -0.55 8.28 7.62 1qy3A1 THR 63 HA 0.30 0.06 0.33 -0.75 4.39 4.32 1qy3A1 THR 63 HB 0.12 0.11 -0.02 -0.04 4.32 4.49 1qy3A1 THR 63 HG23 0.08 -0.00 -0.25 -0.04 1.22 1.01 1qy3A1 LEU 64 H 0.02 0.59 -0.22 -0.55 8.37 8.22 1qy3A1 LEU 64 HA 0.02 0.06 0.30 -0.75 4.35 3.98 1qy3A1 LEU 64 HB2 -0.38 0.10 -0.11 -0.04 1.64 1.21 1qy3A1 LEU 64 HB3 -0.89 -0.04 -0.12 -0.04 1.64 0.54 1qy3A1 LEU 64 HG -0.09 0.02 -0.14 -0.04 1.64 1.39 1qy3A1 LEU 64 HD13 -0.49 -0.02 -0.26 -0.04 0.93 0.12 1qy3A1 LEU 64 HD23 -0.04 -0.01 -0.21 -0.04 0.89 0.59 1qy3A1 THR 65 H 0.10 0.28 -0.50 -0.55 8.28 7.60 1qy3A1 THR 65 HA 0.15 0.20 0.76 -0.75 4.39 4.73 1qy3A1 THR 65 HB 0.07 -0.03 -0.13 -0.04 4.32 4.19 1qy3A1 THR 65 HG23 0.06 -0.00 -0.28 -0.04 1.22 0.95 1qy3A1 TYR 66 H 0.27 0.26 -0.36 -0.55 8.29 7.91 1qy3A1 TYR 66 HA 0.11 0.02 0.28 -0.75 4.56 4.22 1qy3A1 TYR 66 HB2 0.17 0.36 0.11 -0.04 3.06 3.66 1qy3A1 TYR 66 HB3 0.12 0.05 0.03 -0.04 2.98 3.14 1qy3A1 TYR 66 HD2 0.17 -0.02 -0.14 -0.04 7.15 7.12 1qy3A1 TYR 66 HE2 0.20 -0.02 -0.29 -0.04 6.85 6.71 1qy3A1 GLY 67 H 0.11 0.22 -0.33 -0.55 8.43 7.88 1qy3A1 GLY 67 HA2 -0.08 0.07 0.21 -0.51 4.01 3.70 1qy3A1 GLY 67 HA3 -0.04 0.06 0.10 -0.51 4.01 3.63 1qy3A1 VAL 68 H 0.13 0.27 -0.91 -0.55 8.24 7.19 1qy3A1 VAL 68 HA 0.19 0.20 0.76 -0.75 4.13 4.53 1qy3A1 VAL 68 HB 0.38 -0.03 0.01 -0.04 2.12 2.44 1qy3A1 VAL 68 HG13 0.17 0.00 -0.30 -0.04 0.97 0.80 1qy3A1 VAL 68 HG23 0.13 -0.00 -0.16 -0.04 0.95 0.87 1qy3A1 GLN 69 H 0.03 0.41 -0.39 -0.55 8.47 7.97 1qy3A1 GLN 69 HA -0.12 0.09 0.27 -0.75 4.36 3.84 1qy3A1 GLN 69 HB2 -0.45 0.10 -0.03 -0.04 2.15 1.72 1qy3A1 GLN 69 HB3 -1.10 -0.08 -0.00 -0.04 2.02 0.80 1qy3A1 GLN 69 HG2 -0.14 -0.06 -0.09 -0.04 2.40 2.07 1qy3A1 GLN 69 HG3 0.03 0.16 -0.02 -0.04 2.39 2.52 1qy3A1 GLN 69 HE21 0.02 -0.05 -0.13 -0.04 6.97 6.77 1qy3A1 GLN 69 HE22 -0.05 -0.01 -0.14 -0.04 7.69 7.45 1qy3A1 CYS 70 H -0.08 0.14 -0.75 -0.55 8.50 7.26 1qy3A1 CYS 70 HA -0.18 -0.02 0.34 -0.75 4.58 3.97 1qy3A1 CYS 70 HB2 -0.67 0.02 -0.15 -0.04 2.97 2.13 1qy3A1 CYS 70 HB3 0.00 0.02 -0.19 -0.04 2.97 2.76 1qy3A1 PHE 71 H 0.02 0.40 -0.53 -0.55 8.34 7.68 1qy3A1 PHE 71 HA -0.03 0.14 0.63 -0.75 4.62 4.61 1qy3A1 PHE 71 HB2 0.01 0.20 -0.07 -0.04 3.15 3.24 1qy3A1 PHE 71 HB3 0.05 -0.08 -0.09 -0.04 3.06 2.89 1qy3A1 PHE 71 HD2 0.13 -0.02 -0.13 -0.04 7.28 7.23 1qy3A1 PHE 71 HE2 0.16 0.05 -0.07 -0.04 7.38 7.48 1qy3A1 PHE 71 HZ 0.08 0.05 -0.08 -0.04 7.32 7.32 1qy3A1 SER 72 H 0.00 0.21 -0.57 -0.55 8.46 7.56 1qy3A1 SER 72 HA 0.06 0.14 0.39 -0.75 4.49 4.32 1qy3A1 SER 72 HB2 0.27 -0.02 -0.09 -0.04 3.95 4.07 1qy3A1 SER 72 HB3 -0.02 -0.08 -0.22 -0.04 3.93 3.57 1qy3A1 ARG 73 H 0.04 0.60 0.34 -0.55 8.46 8.89 1qy3A1 ARG 73 HA 0.08 0.26 0.77 -0.75 4.34 4.70 1qy3A1 ARG 73 HB2 0.07 0.00 -0.05 -0.04 1.90 1.88 1qy3A1 ARG 73 HB3 0.02 -0.10 0.19 -0.04 1.80 1.87 1qy3A1 ARG 73 HG2 0.01 -0.10 -0.39 -0.04 1.67 1.15 1qy3A1 ARG 73 HG3 0.01 0.14 -0.07 -0.04 1.67 1.71 1qy3A1 ARG 73 HD2 0.00 -0.00 -0.02 -0.04 3.22 3.16 1qy3A1 ARG 73 HD3 0.05 0.00 -0.12 -0.04 3.22 3.11 1qy3A1 TYR 74 H 0.20 0.29 0.07 -0.55 8.29 8.31 1qy3A1 TYR 74 HA -0.05 0.10 0.77 -0.75 4.56 4.62 1qy3A1 TYR 74 HB2 -0.03 0.02 0.06 -0.04 3.06 3.06 1qy3A1 TYR 74 HB3 -0.06 0.03 -0.21 -0.04 2.98 2.69 1qy3A1 TYR 74 HD2 -0.04 0.17 -0.24 -0.04 7.15 6.99 1qy3A1 TYR 74 HE2 -0.01 0.06 -0.16 -0.04 6.85 6.70 1qy3A1 PRO 75 HA 0.02 0.10 0.44 -0.51 4.44 4.48 1qy3A1 PRO 75 HB2 -0.24 -0.11 0.00 -0.04 2.28 1.89 1qy3A1 PRO 75 HB3 0.10 0.01 0.11 -0.04 2.02 2.20 1qy3A1 PRO 75 HG2 -0.06 0.09 0.09 -0.04 2.03 2.11 1qy3A1 PRO 75 HG3 -0.03 0.07 0.06 -0.04 2.03 2.10 1qy3A1 PRO 75 HD2 -0.21 0.00 0.13 -0.04 3.68 3.57 1qy3A1 PRO 75 HD3 -0.17 0.37 0.29 -0.04 3.65 4.09 1qy3A1 ASP 76 H 0.05 0.17 0.16 -0.55 8.40 8.24 1qy3A1 ASP 76 HA 0.02 0.14 0.41 -0.75 4.63 4.45 1qy3A1 ASP 76 HB2 0.03 0.06 0.16 -0.04 2.71 2.93 1qy3A1 ASP 76 HB3 0.07 -0.03 0.12 -0.04 2.70 2.82 1qy3A1 HIS 77 H 0.21 0.09 -0.22 -0.55 8.41 7.94 1qy3A1 HIS 77 HA 0.02 0.11 0.38 -0.75 4.63 4.40 1qy3A1 HIS 77 HB2 0.02 0.02 0.10 -0.04 3.26 3.37 1qy3A1 HIS 77 HB3 0.01 -0.02 0.06 -0.04 3.20 3.21 1qy3A1 HIS 77 HD2 0.01 -0.06 -0.10 -0.04 6.97 6.77 1qy3A1 HIS 77 HE1 -0.03 0.02 -0.01 -0.04 7.75 7.68 1qy3A1 MET 78 H -0.20 0.47 -0.64 -0.55 8.47 7.56 1qy3A1 MET 78 HA 0.08 0.15 0.77 -0.75 4.52 4.77 1qy3A1 MET 78 HB2 -0.17 0.13 -0.05 -0.04 2.15 2.02 1qy3A1 MET 78 HB3 0.00 -0.04 0.06 -0.04 2.03 2.01 1qy3A1 MET 78 HG2 -0.28 -0.02 -0.10 -0.04 2.63 2.19 1qy3A1 MET 78 HG3 -1.02 -0.06 -0.23 -0.04 2.56 1.21 1qy3A1 MET 78 HE3 -0.31 0.03 -0.09 -0.04 2.10 1.69 1qy3A1 LYS 79 H -0.01 0.42 -0.20 -0.55 8.42 8.07 1qy3A1 LYS 79 HA -0.03 0.07 0.30 -0.75 4.32 3.90 1qy3A1 LYS 79 HB2 -0.04 -0.03 0.07 -0.04 1.87 1.82 1qy3A1 LYS 79 HB3 -0.01 0.06 0.10 -0.04 1.79 1.90 1qy3A1 LYS 79 HG2 -0.02 0.15 0.09 -0.04 1.46 1.64 1qy3A1 LYS 79 HG3 -0.05 -0.04 -0.15 -0.04 1.46 1.18 1qy3A1 LYS 79 HD2 -0.02 -0.03 -0.02 -0.04 1.69 1.58 1qy3A1 LYS 79 HD3 -0.00 -0.02 0.06 -0.04 1.68 1.68 1qy3A1 LYS 79 HE2 -0.02 -0.03 -0.03 -0.04 2.99 2.88 1qy3A1 LYS 79 HE3 -0.01 -0.03 -0.01 -0.04 2.99 2.90 1qy3A1 GLN 80 H -0.13 0.15 -0.38 -0.55 8.47 7.56 1qy3A1 GLN 80 HA -0.17 0.13 0.42 -0.75 4.36 3.98 1qy3A1 GLN 80 HB2 -0.48 0.03 -0.08 -0.04 2.15 1.57 1qy3A1 GLN 80 HB3 -0.19 0.02 0.07 -0.04 2.02 1.88 1qy3A1 GLN 80 HG2 -0.10 0.01 -0.02 -0.04 2.40 2.25 1qy3A1 GLN 80 HG3 -0.10 -0.05 -0.05 -0.04 2.39 2.15 1qy3A1 GLN 80 HE21 0.07 0.05 0.00 -0.04 6.97 7.05 1qy3A1 GLN 80 HE22 -0.07 -0.02 -0.02 -0.04 7.69 7.54 1qy3A1 HIS 81 H -0.13 0.45 -0.50 -0.55 8.41 7.69 1qy3A1 HIS 81 HA -0.08 0.16 0.64 -0.75 4.63 4.60 1qy3A1 HIS 81 HB2 -0.13 0.18 0.05 -0.04 3.26 3.32 1qy3A1 HIS 81 HB3 -0.27 -0.01 0.12 -0.04 3.20 2.99 1qy3A1 HIS 81 HD2 -0.09 -0.02 0.00 -0.04 6.97 6.82 1qy3A1 HIS 81 HE1 -0.00 0.02 -0.02 -0.04 7.75 7.70 1qy3A1 ASP 82 H -0.27 0.32 -0.35 -0.55 8.40 7.55 1qy3A1 ASP 82 HA -0.80 0.09 0.64 -0.75 4.63 3.81 1qy3A1 ASP 82 HB2 -0.78 0.06 0.03 -0.04 2.71 1.97 1qy3A1 ASP 82 HB3 -0.36 0.05 0.18 -0.04 2.70 2.53 1qy3A1 PHE 83 H -0.18 0.32 0.06 -0.55 8.34 7.99 1qy3A1 PHE 83 HA -0.23 0.08 0.44 -0.75 4.62 4.15 1qy3A1 PHE 83 HB2 -0.29 0.26 0.06 -0.04 3.15 3.14 1qy3A1 PHE 83 HB3 -0.71 -0.09 0.05 -0.04 3.06 2.27 1qy3A1 PHE 83 HD2 -0.63 0.05 -0.18 -0.04 7.28 6.48 1qy3A1 PHE 83 HE2 -0.53 0.10 -0.09 -0.04 7.38 6.81 1qy3A1 PHE 83 HZ -0.16 -0.01 -0.24 -0.04 7.32 6.87 1qy3A1 PHE 84 H -0.52 0.10 -0.11 -0.55 8.34 7.27 1qy3A1 PHE 84 HA -0.35 0.09 0.28 -0.75 4.62 3.89 1qy3A1 PHE 84 HB2 -0.11 0.02 -0.04 -0.04 3.15 2.97 1qy3A1 PHE 84 HB3 0.04 -0.01 -0.23 -0.04 3.06 2.81 1qy3A1 PHE 84 HD2 0.05 0.02 -0.10 -0.04 7.28 7.20 1qy3A1 PHE 84 HE2 0.24 0.01 -0.12 -0.04 7.38 7.47 1qy3A1 PHE 84 HZ 0.12 0.00 -0.13 -0.04 7.32 7.27 1qy3A1 LYS 85 H -0.14 0.10 -0.27 -0.55 8.42 7.56 1qy3A1 LYS 85 HA -0.13 0.12 0.29 -0.75 4.32 3.84 1qy3A1 LYS 85 HB2 -0.20 0.02 -0.01 -0.04 1.87 1.64 1qy3A1 LYS 85 HB3 -0.10 -0.04 -0.22 -0.04 1.79 1.40 1qy3A1 LYS 85 HG2 -1.31 0.08 0.00 -0.04 1.46 0.20 1qy3A1 LYS 85 HG3 -0.40 -0.06 0.02 -0.04 1.46 0.98 1qy3A1 LYS 85 HD2 -0.19 -0.07 0.01 -0.04 1.69 1.41 1qy3A1 LYS 85 HD3 -0.19 -0.04 0.03 -0.04 1.68 1.44 1qy3A1 LYS 85 HE2 -0.07 -0.06 0.00 -0.04 2.99 2.82 1qy3A1 LYS 85 HE3 -0.45 0.06 0.07 -0.04 2.99 2.63 1qy3A1 SER 86 H -0.22 0.25 -0.35 -0.55 8.46 7.59 1qy3A1 SER 86 HA -0.08 -0.10 0.47 -0.75 4.49 4.02 1qy3A1 SER 86 HB2 -0.12 0.04 0.15 -0.04 3.95 3.98 1qy3A1 SER 86 HB3 -0.16 0.10 0.16 -0.04 3.93 3.99 1qy3A1 ALA 87 H -0.31 0.35 -0.27 -0.55 8.40 7.62 1qy3A1 ALA 87 HA -0.13 0.13 0.52 -0.75 4.34 4.11 1qy3A1 ALA 87 HB3 -0.27 0.04 -0.01 -0.04 1.41 1.13 1qy3A1 MET 88 H 0.04 0.28 -0.49 -0.55 8.47 7.76 1qy3A1 MET 88 HA 0.17 -0.11 0.46 -0.75 4.52 4.29 1qy3A1 MET 88 HB2 0.30 0.26 0.13 -0.04 2.15 2.80 1qy3A1 MET 88 HB3 0.37 -0.03 0.04 -0.04 2.03 2.38 1qy3A1 MET 88 HG2 0.24 0.17 -0.01 -0.04 2.63 3.00 1qy3A1 MET 88 HG3 0.65 -0.02 -0.06 -0.04 2.56 3.09 1qy3A1 MET 88 HE3 0.06 0.04 -0.16 -0.04 2.10 2.00 1qy3A1 PRO 89 HA 0.26 0.03 0.39 -0.51 4.44 4.61 1qy3A1 PRO 89 HB2 0.01 0.04 0.07 -0.04 2.28 2.36 1qy3A1 PRO 89 HB3 -0.21 0.06 0.12 -0.04 2.02 1.95 1qy3A1 PRO 89 HG2 -0.01 -0.01 0.11 -0.04 2.03 2.08 1qy3A1 PRO 89 HG3 -0.07 0.03 0.10 -0.04 2.03 2.05 1qy3A1 PRO 89 HD2 -0.02 0.15 0.40 -0.04 3.68 4.16 1qy3A1 PRO 89 HD3 -0.08 0.11 0.15 -0.04 3.65 3.80 1qy3A1 GLU 90 H 0.04 0.22 0.07 -0.55 8.60 8.39 1qy3A1 GLU 90 HA 0.05 0.04 0.41 -0.75 4.29 4.02 1qy3A1 GLU 90 HB2 0.04 0.13 0.18 -0.04 2.09 2.39 1qy3A1 GLU 90 HB3 0.03 -0.03 0.10 -0.04 1.99 2.05 1qy3A1 GLU 90 HG2 0.02 -0.05 0.08 -0.04 2.34 2.34 1qy3A1 GLU 90 HG3 0.02 -0.03 0.08 -0.04 2.34 2.37 1qy3A1 GLY 91 H 0.09 0.39 0.02 -0.55 8.43 8.38 1qy3A1 GLY 91 HA2 0.08 -0.04 0.21 -0.51 4.01 3.74 1qy3A1 GLY 91 HA3 -0.01 0.30 0.80 -0.51 4.01 4.59 1qy3A1 TYR 92 H -0.24 0.52 0.38 -0.55 8.29 8.40 1qy3A1 TYR 92 HA 0.07 0.06 0.82 -0.75 4.56 4.75 1qy3A1 TYR 92 HB2 0.21 0.05 -0.18 -0.04 3.06 3.11 1qy3A1 TYR 92 HB3 0.12 0.04 -0.25 -0.04 2.98 2.85 1qy3A1 TYR 92 HD2 0.06 0.05 -0.32 -0.04 7.15 6.90 1qy3A1 TYR 92 HE2 0.16 0.03 -0.14 -0.04 6.85 6.86 1qy3A1 VAL 93 H 0.21 0.82 0.36 -0.55 8.24 9.07 1qy3A1 VAL 93 HA 0.04 0.17 0.96 -0.75 4.13 4.54 1qy3A1 VAL 93 HB 0.10 0.02 0.19 -0.04 2.12 2.39 1qy3A1 VAL 93 HG13 0.05 -0.00 -0.01 -0.04 0.97 0.96 1qy3A1 VAL 93 HG23 0.05 -0.00 0.03 -0.04 0.95 0.99 1qy3A1 GLN 94 H 0.01 0.84 0.43 -0.55 8.47 9.20 1qy3A1 GLN 94 HA 0.15 0.29 1.04 -0.75 4.36 5.09 1qy3A1 GLN 94 HB2 -0.20 -0.13 0.05 -0.04 2.15 1.83 1qy3A1 GLN 94 HB3 -0.60 -0.03 -0.13 -0.04 2.02 1.22 1qy3A1 GLN 94 HG2 -0.14 0.02 -0.24 -0.04 2.40 2.00 1qy3A1 GLN 94 HG3 -0.10 0.07 -0.36 -0.04 2.39 1.96 1qy3A1 GLN 94 HE21 -0.21 -0.02 -0.24 -0.04 6.97 6.46 1qy3A1 GLN 94 HE22 -0.23 0.02 -0.40 -0.04 7.69 7.03 1qy3A1 GLU 95 H 0.22 0.56 0.35 -0.55 8.60 9.19 1qy3A1 GLU 95 HA 0.12 0.34 1.06 -0.75 4.29 5.06 1qy3A1 GLU 95 HB2 0.07 0.02 0.15 -0.04 2.09 2.29 1qy3A1 GLU 95 HB3 0.07 -0.03 0.06 -0.04 1.99 2.05 1qy3A1 GLU 95 HG2 0.06 0.03 0.12 -0.04 2.34 2.51 1qy3A1 GLU 95 HG3 0.07 0.02 -0.24 -0.04 2.34 2.15 1qy3A1 ALA 96 H 0.16 0.50 0.34 -0.55 8.40 8.85 1qy3A1 ALA 96 HA 0.03 0.44 1.06 -0.75 4.34 5.11 1qy3A1 ALA 96 HB3 0.12 -0.03 -0.09 -0.04 1.41 1.36 1qy3A1 THR 97 H 0.03 0.54 0.33 -0.55 8.28 8.62 1qy3A1 THR 97 HA 0.05 0.27 1.07 -0.75 4.39 5.02 1qy3A1 THR 97 HB 0.11 -0.01 0.21 -0.04 4.32 4.59 1qy3A1 THR 97 HG23 0.01 -0.01 -0.08 -0.04 1.22 1.10 1qy3A1 ILE 98 H 0.00 0.81 0.31 -0.55 8.25 8.83 1qy3A1 ILE 98 HA -0.52 0.34 1.01 -0.75 4.18 4.26 1qy3A1 ILE 98 HB -0.02 -0.11 0.20 -0.04 1.89 1.91 1qy3A1 ILE 98 HG12 -0.78 0.03 -0.17 -0.04 1.49 0.52 1qy3A1 ILE 98 HG13 -0.08 -0.03 -0.31 -0.04 1.21 0.74 1qy3A1 ILE 98 HG23 -0.90 0.01 -0.21 -0.04 0.93 -0.21 1qy3A1 ILE 98 HD13 0.25 -0.00 -0.15 -0.04 0.88 0.93 1qy3A1 SER 99 H -0.30 0.66 0.21 -0.55 8.46 8.49 1qy3A1 SER 99 HA -0.13 0.15 0.95 -0.75 4.49 4.71 1qy3A1 SER 99 HB2 -0.13 -0.08 0.15 -0.04 3.95 3.84 1qy3A1 SER 99 HB3 -0.10 0.06 -0.03 -0.04 3.93 3.82 1qy3A1 PHE 100 H 0.06 0.60 0.30 -0.55 8.34 8.74 1qy3A1 PHE 100 HA -0.04 0.18 0.83 -0.75 4.62 4.84 1qy3A1 PHE 100 HB2 -0.13 0.08 0.07 -0.04 3.15 3.12 1qy3A1 PHE 100 HB3 -0.01 -0.02 -0.02 -0.04 3.06 2.96 1qy3A1 PHE 100 HD2 -0.04 0.11 -0.08 -0.04 7.28 7.22 1qy3A1 PHE 100 HE2 -0.62 -0.02 -0.11 -0.04 7.38 6.59 1qy3A1 PHE 100 HZ -0.16 0.09 -0.06 -0.04 7.32 7.15 1qy3A1 LYS 101 H 0.03 0.52 0.25 -0.55 8.42 8.67 1qy3A1 LYS 101 HA -0.01 0.00 0.46 -0.75 4.32 4.01 1qy3A1 LYS 101 HB2 -0.01 -0.00 0.16 -0.04 1.87 1.98 1qy3A1 LYS 101 HB3 0.03 -0.06 0.21 -0.04 1.79 1.92 1qy3A1 LYS 101 HG2 -0.00 0.03 -0.08 -0.04 1.46 1.37 1qy3A1 LYS 101 HG3 -0.02 0.00 0.07 -0.04 1.46 1.48 1qy3A1 LYS 101 HD2 -0.01 -0.01 0.04 -0.04 1.69 1.67 1qy3A1 LYS 101 HD3 0.00 -0.02 0.04 -0.04 1.68 1.66 1qy3A1 LYS 101 HE2 -0.01 0.01 0.00 -0.04 2.99 2.96 1qy3A1 LYS 101 HE3 -0.01 0.01 0.02 -0.04 2.99 2.96 1qy3A1 ASP 102 H -0.02 0.14 0.24 -0.55 8.40 8.22 1qy3A1 ASP 102 HA -0.02 0.02 0.38 -0.75 4.63 4.26 1qy3A1 ASP 102 HB2 0.01 0.13 0.03 -0.04 2.71 2.84 1qy3A1 ASP 102 HB3 -0.01 -0.02 0.24 -0.04 2.70 2.88 1qy3A1 ASP 103 H -0.04 0.46 -0.15 -0.55 8.40 8.13 1qy3A1 ASP 103 HA -0.09 0.05 0.68 -0.75 4.63 4.51 1qy3A1 ASP 103 HB2 0.01 0.09 -0.32 -0.04 2.71 2.46 1qy3A1 ASP 103 HB3 -0.04 0.07 0.01 -0.04 2.70 2.70 1qy3A1 GLY 104 H -0.77 -0.13 0.14 -0.55 8.43 7.13 1qy3A1 GLY 104 HA2 -0.46 0.16 0.48 -0.51 4.01 3.68 1qy3A1 GLY 104 HA3 -1.60 0.00 0.20 -0.51 4.01 2.11 1qy3A1 ASN 105 H -0.34 0.44 0.35 -0.55 8.53 8.43 1qy3A1 ASN 105 HA 0.07 0.25 1.12 -0.75 4.76 5.46 1qy3A1 ASN 105 HB2 0.02 0.06 -0.01 -0.04 2.88 2.91 1qy3A1 ASN 105 HB3 -0.06 0.01 -0.10 -0.04 2.79 2.60 1qy3A1 ASN 105 HD21 -0.02 -0.03 -0.03 -0.04 7.03 6.91 1qy3A1 ASN 105 HD22 -0.09 0.01 -0.02 -0.04 7.74 7.60 1qy3A1 TYR 106 H 0.21 0.66 0.40 -0.55 8.29 9.01 1qy3A1 TYR 106 HA 0.23 0.20 0.99 -0.75 4.56 5.22 1qy3A1 TYR 106 HB2 0.16 -0.05 0.15 -0.04 3.06 3.29 1qy3A1 TYR 106 HB3 0.16 0.01 -0.11 -0.04 2.98 3.00 1qy3A1 TYR 106 HD2 0.31 0.02 -0.10 -0.04 7.15 7.34 1qy3A1 TYR 106 HE2 -0.12 0.08 -0.18 -0.04 6.85 6.59 1qy3A1 LYS 107 H 0.19 0.74 0.37 -0.55 8.42 9.18 1qy3A1 LYS 107 HA 0.11 0.27 1.10 -0.75 4.32 5.05 1qy3A1 LYS 107 HB2 0.10 0.01 0.22 -0.04 1.87 2.16 1qy3A1 LYS 107 HB3 0.08 0.04 0.10 -0.04 1.79 1.96 1qy3A1 LYS 107 HG2 0.08 0.05 0.12 -0.04 1.46 1.66 1qy3A1 LYS 107 HG3 0.09 -0.07 -0.17 -0.04 1.46 1.27 1qy3A1 LYS 107 HD2 0.06 -0.03 -0.02 -0.04 1.69 1.66 1qy3A1 LYS 107 HD3 0.06 0.03 0.00 -0.04 1.68 1.73 1qy3A1 LYS 107 HE2 0.04 -0.03 -0.04 -0.04 2.99 2.91 1qy3A1 LYS 107 HE3 0.04 -0.01 -0.03 -0.04 2.99 2.95 1qy3A1 THR 108 H 0.11 0.72 0.39 -0.55 8.28 8.95 1qy3A1 THR 108 HA 0.06 0.34 1.32 -0.75 4.39 5.35 1qy3A1 THR 108 HB 0.10 0.06 -0.01 -0.04 4.32 4.43 1qy3A1 THR 108 HG23 0.11 -0.03 -0.19 -0.04 1.22 1.06 1qy3A1 ARG 109 H 0.03 0.63 0.41 -0.55 8.46 8.98 1qy3A1 ARG 109 HA 0.05 0.35 1.06 -0.75 4.34 5.05 1qy3A1 ARG 109 HB2 0.04 -0.04 0.03 -0.04 1.90 1.88 1qy3A1 ARG 109 HB3 0.02 -0.05 0.18 -0.04 1.80 1.90 1qy3A1 ARG 109 HG2 0.02 0.09 0.09 -0.04 1.67 1.83 1qy3A1 ARG 109 HG3 0.04 0.01 0.14 -0.04 1.67 1.82 1qy3A1 ARG 109 HD2 0.02 -0.04 0.01 -0.04 3.22 3.17 1qy3A1 ARG 109 HD3 0.01 -0.03 -0.02 -0.04 3.22 3.14 1qy3A1 ALA 110 H 0.00 0.70 0.43 -0.55 8.40 8.98 1qy3A1 ALA 110 HA -0.03 0.29 0.99 -0.75 4.34 4.84 1qy3A1 ALA 110 HB3 -0.09 -0.04 -0.05 -0.04 1.41 1.20 1qy3A1 GLU 111 H -0.06 0.56 0.36 -0.55 8.60 8.91 1qy3A1 GLU 111 HA -0.08 0.26 0.96 -0.75 4.29 4.67 1qy3A1 GLU 111 HB2 -0.03 -0.05 0.14 -0.04 2.09 2.11 1qy3A1 GLU 111 HB3 -0.04 0.05 0.01 -0.04 1.99 1.97 1qy3A1 GLU 111 HG2 -0.01 0.05 0.07 -0.04 2.34 2.42 1qy3A1 GLU 111 HG3 -0.01 -0.02 -0.21 -0.04 2.34 2.06 1qy3A1 VAL 112 H -0.27 0.58 0.33 -0.55 8.24 8.34 1qy3A1 VAL 112 HA -0.15 0.39 1.21 -0.75 4.13 4.82 1qy3A1 VAL 112 HB -0.23 -0.12 0.04 -0.04 2.12 1.77 1qy3A1 VAL 112 HG13 -0.86 -0.02 0.06 -0.04 0.97 0.11 1qy3A1 VAL 112 HG23 -0.19 0.12 -0.08 -0.04 0.95 0.76 1qy3A1 LYS 113 H -0.12 0.63 0.37 -0.55 8.42 8.74 1qy3A1 LYS 113 HA -0.03 0.04 0.51 -0.75 4.32 4.09 1qy3A1 LYS 113 HB2 0.04 0.15 0.09 -0.04 1.87 2.10 1qy3A1 LYS 113 HB3 -0.02 0.07 -0.18 -0.04 1.79 1.62 1qy3A1 LYS 113 HG2 -0.04 -0.10 -0.15 -0.04 1.46 1.13 1qy3A1 LYS 113 HG3 0.01 0.12 -0.35 -0.04 1.46 1.20 1qy3A1 LYS 113 HD2 0.00 -0.07 -0.08 -0.04 1.69 1.50 1qy3A1 LYS 113 HD3 0.01 0.09 -0.03 -0.04 1.68 1.71 1qy3A1 LYS 113 HE2 -0.03 0.02 -0.21 -0.04 2.99 2.74 1qy3A1 LYS 113 HE3 -0.03 -0.05 -0.16 -0.04 2.99 2.71 1qy3A1 PHE 114 H 0.21 0.56 0.25 -0.55 8.34 8.81 1qy3A1 PHE 114 HA -0.01 0.20 0.76 -0.75 4.62 4.81 1qy3A1 PHE 114 HB2 -0.03 -0.01 0.24 -0.04 3.15 3.31 1qy3A1 PHE 114 HB3 -0.04 0.14 -0.00 -0.04 3.06 3.13 1qy3A1 PHE 114 HD2 -0.04 -0.04 -0.19 -0.04 7.28 6.96 1qy3A1 PHE 114 HE2 -0.17 0.06 -0.15 -0.04 7.38 7.09 1qy3A1 PHE 114 HZ -0.88 0.07 -0.10 -0.04 7.32 6.36 1qy3A1 GLU 115 H 0.08 0.80 0.13 -0.55 8.60 9.06 1qy3A1 GLU 115 HA 0.05 0.10 0.69 -0.75 4.29 4.39 1qy3A1 GLU 115 HB2 0.02 0.02 0.17 -0.04 2.09 2.26 1qy3A1 GLU 115 HB3 0.02 -0.05 0.10 -0.04 1.99 2.02 1qy3A1 GLU 115 HG2 0.00 0.06 -0.27 -0.04 2.34 2.09 1qy3A1 GLU 115 HG3 0.00 -0.05 -0.04 -0.04 2.34 2.21 1qy3A1 GLY 116 H 0.07 0.21 -0.08 -0.55 8.43 8.09 1qy3A1 GLY 116 HA2 0.03 0.05 0.33 -0.51 4.01 3.90 1qy3A1 GLY 116 HA3 0.04 0.05 0.59 -0.51 4.01 4.18 1qy3A1 ASP 117 H 0.06 0.15 0.20 -0.55 8.40 8.26 1qy3A1 ASP 117 HA 0.09 0.20 0.67 -0.75 4.63 4.84 1qy3A1 ASP 117 HB2 0.04 -0.02 0.14 -0.04 2.71 2.83 1qy3A1 ASP 117 HB3 0.03 0.06 0.22 -0.04 2.70 2.97 1qy3A1 THR 118 H 0.16 0.25 -0.44 -0.55 8.28 7.70 1qy3A1 THR 118 HA 0.06 0.28 0.93 -0.75 4.39 4.91 1qy3A1 THR 118 HB 0.02 0.08 0.08 -0.04 4.32 4.47 1qy3A1 THR 118 HG23 -0.01 0.01 -0.30 -0.04 1.22 0.87 1qy3A1 LEU 119 H -0.09 0.61 0.25 -0.55 8.37 8.58 1qy3A1 LEU 119 HA -0.65 0.11 0.61 -0.75 4.35 3.66 1qy3A1 LEU 119 HB2 -0.39 0.02 0.03 -0.04 1.64 1.25 1qy3A1 LEU 119 HB3 0.05 -0.02 0.14 -0.04 1.64 1.76 1qy3A1 LEU 119 HG 0.00 -0.04 -0.12 -0.04 1.64 1.44 1qy3A1 LEU 119 HD13 0.07 0.02 -0.30 -0.04 0.93 0.68 1qy3A1 LEU 119 HD23 -0.53 0.03 -0.17 -0.04 0.89 0.18 1qy3A1 VAL 120 H -0.17 0.75 0.43 -0.55 8.24 8.69 1qy3A1 VAL 120 HA -0.04 0.26 1.06 -0.75 4.13 4.65 1qy3A1 VAL 120 HB -0.05 0.06 0.08 -0.04 2.12 2.18 1qy3A1 VAL 120 HG13 -0.02 -0.03 -0.16 -0.04 0.97 0.72 1qy3A1 VAL 120 HG23 -0.03 -0.00 -0.17 -0.04 0.95 0.71 1qy3A1 ASN 121 H -0.01 0.54 0.31 -0.55 8.53 8.83 1qy3A1 ASN 121 HA -0.07 0.29 1.04 -0.75 4.76 5.26 1qy3A1 ASN 121 HB2 -0.01 0.04 -0.17 -0.04 2.88 2.70 1qy3A1 ASN 121 HB3 0.04 -0.05 0.17 -0.04 2.79 2.91 1qy3A1 ASN 121 HD21 0.01 -0.02 -0.14 -0.04 7.03 6.84 1qy3A1 ASN 121 HD22 0.07 0.06 -0.15 -0.04 7.74 7.68 1qy3A1 ARG 122 H -0.04 0.63 0.32 -0.55 8.46 8.82 1qy3A1 ARG 122 HA -0.00 0.19 1.03 -0.75 4.34 4.80 1qy3A1 ARG 122 HB2 -0.02 -0.01 0.24 -0.04 1.90 2.07 1qy3A1 ARG 122 HB3 -0.01 0.01 0.08 -0.04 1.80 1.84 1qy3A1 ARG 122 HG2 -0.01 -0.00 -0.02 -0.04 1.67 1.60 1qy3A1 ARG 122 HG3 -0.02 0.00 -0.07 -0.04 1.67 1.55 1qy3A1 ARG 122 HD2 -0.01 -0.01 -0.03 -0.04 3.22 3.13 1qy3A1 ARG 122 HD3 -0.01 0.01 -0.00 -0.04 3.22 3.17 1qy3A1 ILE 123 H -0.00 0.82 0.50 -0.55 8.25 9.02 1qy3A1 ILE 123 HA -0.02 0.26 1.25 -0.75 4.18 4.92 1qy3A1 ILE 123 HB 0.00 -0.10 -0.00 -0.04 1.89 1.74 1qy3A1 ILE 123 HG12 -0.00 -0.01 -0.25 -0.04 1.49 1.19 1qy3A1 ILE 123 HG13 0.01 -0.00 -0.43 -0.04 1.21 0.75 1qy3A1 ILE 123 HG23 0.02 -0.01 -0.20 -0.04 0.93 0.70 1qy3A1 ILE 123 HD13 0.06 -0.01 -0.24 -0.04 0.88 0.64 1qy3A1 GLU 124 H -0.01 0.65 0.39 -0.55 8.60 9.08 1qy3A1 GLU 124 HA -0.07 0.24 1.04 -0.75 4.29 4.74 1qy3A1 GLU 124 HB2 -0.01 0.06 0.28 -0.04 2.09 2.38 1qy3A1 GLU 124 HB3 -0.03 -0.01 0.08 -0.04 1.99 1.99 1qy3A1 GLU 124 HG2 -0.04 0.02 0.08 -0.04 2.34 2.36 1qy3A1 GLU 124 HG3 -0.03 -0.01 -0.15 -0.04 2.34 2.11 1qy3A1 LEU 125 H -0.14 0.73 0.43 -0.55 8.37 8.84 1qy3A1 LEU 125 HA -0.03 0.24 1.10 -0.75 4.35 4.91 1qy3A1 LEU 125 HB2 -0.10 -0.01 -0.11 -0.04 1.64 1.38 1qy3A1 LEU 125 HB3 -0.22 -0.06 0.06 -0.04 1.64 1.38 1qy3A1 LEU 125 HG -0.16 0.02 -0.13 -0.04 1.64 1.32 1qy3A1 LEU 125 HD13 -0.31 -0.00 -0.16 -0.04 0.93 0.41 1qy3A1 LEU 125 HD23 -0.39 -0.02 -0.32 -0.04 0.89 0.12 1qy3A1 LYS 126 H 0.03 0.60 0.32 -0.55 8.42 8.83 1qy3A1 LYS 126 HA 0.02 0.23 1.07 -0.75 4.32 4.87 1qy3A1 LYS 126 HB2 0.02 0.02 -0.06 -0.04 1.87 1.81 1qy3A1 LYS 126 HB3 0.06 0.01 0.23 -0.04 1.79 2.05 1qy3A1 LYS 126 HG2 0.04 -0.02 -0.02 -0.04 1.46 1.42 1qy3A1 LYS 126 HG3 0.08 -0.04 -0.17 -0.04 1.46 1.29 1qy3A1 LYS 126 HD2 0.03 0.10 0.15 -0.04 1.69 1.93 1qy3A1 LYS 126 HD3 0.01 0.01 0.01 -0.04 1.68 1.67 1qy3A1 LYS 126 HE2 0.05 -0.04 -0.04 -0.04 2.99 2.92 1qy3A1 LYS 126 HE3 0.02 -0.02 -0.01 -0.04 2.99 2.94 1qy3A1 GLY 127 H 0.12 0.93 0.51 -0.55 8.43 9.44 1qy3A1 GLY 127 HA2 0.50 0.41 1.23 -0.51 4.01 5.65 1qy3A1 GLY 127 HA3 0.44 -0.08 0.43 -0.51 4.01 4.29 1qy3A1 ILE 128 H 0.31 0.58 0.40 -0.55 8.25 8.99 1qy3A1 ILE 128 HA 0.21 0.07 0.98 -0.75 4.18 4.69 1qy3A1 ILE 128 HB 0.06 -0.04 0.13 -0.04 1.89 2.00 1qy3A1 ILE 128 HG12 0.09 0.07 0.02 -0.04 1.49 1.62 1qy3A1 ILE 128 HG13 0.02 -0.03 -0.09 -0.04 1.21 1.07 1qy3A1 ILE 128 HG23 0.09 0.01 -0.17 -0.04 0.93 0.82 1qy3A1 ILE 128 HD13 0.03 0.01 -0.04 -0.04 0.88 0.84 1qy3A1 ASP 129 H 0.07 0.17 0.19 -0.55 8.40 8.28 1qy3A1 ASP 129 HA 0.01 0.08 0.33 -0.75 4.63 4.30 1qy3A1 ASP 129 HB2 -0.11 0.08 -0.06 -0.04 2.71 2.57 1qy3A1 ASP 129 HB3 -0.08 0.04 0.17 -0.04 2.70 2.79 1qy3A1 PHE 130 H 0.24 0.04 -0.20 -0.55 8.34 7.87 1qy3A1 PHE 130 HA -0.03 -0.01 0.75 -0.75 4.62 4.57 1qy3A1 PHE 130 HB2 0.00 0.02 -0.04 -0.04 3.15 3.09 1qy3A1 PHE 130 HB3 -0.06 0.05 -0.06 -0.04 3.06 2.95 1qy3A1 PHE 130 HD2 -0.08 -0.09 -0.14 -0.04 7.28 6.93 1qy3A1 PHE 130 HE2 -0.34 0.07 -0.08 -0.04 7.38 6.98 1qy3A1 PHE 130 HZ -0.48 0.06 -0.33 -0.04 7.32 6.53 1qy3A1 LYS 131 H 0.07 0.06 0.22 -0.55 8.42 8.21 1qy3A1 LYS 131 HA 0.04 0.14 0.61 -0.75 4.32 4.35 1qy3A1 LYS 131 HB2 0.02 -0.11 0.17 -0.04 1.87 1.91 1qy3A1 LYS 131 HB3 0.01 -0.01 0.01 -0.04 1.79 1.77 1qy3A1 LYS 131 HG2 -0.00 0.04 0.03 -0.04 1.46 1.49 1qy3A1 LYS 131 HG3 -0.02 0.01 0.10 -0.04 1.46 1.51 1qy3A1 LYS 131 HD2 -0.01 0.04 0.16 -0.04 1.69 1.84 1qy3A1 LYS 131 HD3 -0.00 -0.03 0.04 -0.04 1.68 1.64 1qy3A1 LYS 131 HE2 -0.01 -0.05 0.02 -0.04 2.99 2.91 1qy3A1 LYS 131 HE3 -0.03 0.01 0.01 -0.04 2.99 2.95 1qy3A1 GLU 132 H 0.03 0.19 0.15 -0.55 8.60 8.43 1qy3A1 GLU 132 HA 0.03 0.12 0.36 -0.75 4.29 4.05 1qy3A1 GLU 132 HB2 0.03 -0.05 0.15 -0.04 2.09 2.18 1qy3A1 GLU 132 HB3 0.02 0.08 -0.03 -0.04 1.99 2.02 1qy3A1 GLU 132 HG2 0.05 -0.00 0.06 -0.04 2.34 2.42 1qy3A1 GLU 132 HG3 0.04 0.02 0.05 -0.04 2.34 2.40 1qy3A1 ASP 133 H 0.01 0.05 -0.18 -0.55 8.40 7.73 1qy3A1 ASP 133 HA -0.00 0.28 0.74 -0.75 4.63 4.89 1qy3A1 ASP 133 HB2 0.01 -0.01 -0.02 -0.04 2.71 2.64 1qy3A1 ASP 133 HB3 0.01 -0.03 0.08 -0.04 2.70 2.71 1qy3A1 GLY 134 H -0.00 0.32 -0.55 -0.55 8.43 7.65 1qy3A1 GLY 134 HA2 -0.00 0.19 0.53 -0.51 4.01 4.22 1qy3A1 GLY 134 HA3 0.01 -0.03 0.32 -0.51 4.01 3.79 1qy3A1 ASN 135 H -0.01 0.20 0.11 -0.55 8.53 8.28 1qy3A1 ASN 135 HA -0.03 0.14 0.32 -0.75 4.76 4.43 1qy3A1 ASN 135 HB2 -0.00 0.02 0.06 -0.04 2.88 2.91 1qy3A1 ASN 135 HB3 -0.01 0.01 -0.06 -0.04 2.79 2.69 1qy3A1 ASN 135 HD21 0.03 0.04 -0.03 -0.04 7.03 7.02 1qy3A1 ASN 135 HD22 0.04 0.04 0.00 -0.04 7.74 7.78 1qy3A1 ILE 136 H -0.10 -0.00 -0.24 -0.55 8.25 7.35 1qy3A1 ILE 136 HA -0.31 0.16 0.58 -0.75 4.18 3.86 1qy3A1 ILE 136 HB -0.23 -0.10 0.11 -0.04 1.89 1.63 1qy3A1 ILE 136 HG12 -1.11 0.06 -0.06 -0.04 1.49 0.33 1qy3A1 ILE 136 HG13 -0.48 0.04 -0.13 -0.04 1.21 0.60 1qy3A1 ILE 136 HG23 -0.68 0.04 -0.11 -0.04 0.93 0.14 1qy3A1 ILE 136 HD13 -0.15 -0.04 -0.04 -0.04 0.88 0.61 1qy3A1 LEU 137 H -0.17 0.03 -0.01 -0.55 8.37 7.68 1qy3A1 LEU 137 HA -0.38 0.29 0.44 -0.75 4.35 3.94 1qy3A1 LEU 137 HB2 -0.07 0.07 0.07 -0.04 1.64 1.68 1qy3A1 LEU 137 HB3 -0.12 0.09 0.10 -0.04 1.64 1.67 1qy3A1 LEU 137 HG -0.18 -0.19 -0.06 -0.04 1.64 1.17 1qy3A1 LEU 137 HD13 0.07 -0.01 -0.22 -0.04 0.93 0.73 1qy3A1 LEU 137 HD23 -0.32 0.03 -0.05 -0.04 0.89 0.51 1qy3A1 GLY 138 H -0.11 0.09 -0.55 -0.55 8.43 7.31 1qy3A1 GLY 138 HA2 -0.00 0.15 0.48 -0.51 4.01 4.13 1qy3A1 GLY 138 HA3 -0.02 0.05 0.15 -0.51 4.01 3.68 1qy3A1 HIS 139 H -0.28 0.31 -0.62 -0.55 8.41 7.28 1qy3A1 HIS 139 HA -0.08 0.01 0.30 -0.75 4.63 4.10 1qy3A1 HIS 139 HB2 -0.06 0.11 -0.13 -0.04 3.26 3.14 1qy3A1 HIS 139 HB3 -0.05 -0.06 0.14 -0.04 3.20 3.19 1qy3A1 HIS 139 HD2 -0.12 0.11 -0.18 -0.04 6.97 6.73 1qy3A1 HIS 139 HE1 -0.25 0.17 -0.42 -0.04 7.75 7.20 1qy3A1 LYS 140 H -0.03 0.37 -0.05 -0.55 8.42 8.15 1qy3A1 LYS 140 HA 0.03 0.23 0.73 -0.75 4.32 4.56 1qy3A1 LYS 140 HB2 -0.00 -0.08 0.03 -0.04 1.87 1.78 1qy3A1 LYS 140 HB3 0.02 -0.15 0.13 -0.04 1.79 1.75 1qy3A1 LYS 140 HG2 0.01 0.08 -0.16 -0.04 1.46 1.35 1qy3A1 LYS 140 HG3 -0.00 0.04 -0.40 -0.04 1.46 1.06 1qy3A1 LYS 140 HD2 -0.00 -0.11 -0.28 -0.04 1.69 1.26 1qy3A1 LYS 140 HD3 0.01 -0.08 -0.08 -0.04 1.68 1.48 1qy3A1 LYS 140 HE2 0.01 -0.00 -0.08 -0.04 2.99 2.87 1qy3A1 LYS 140 HE3 -0.00 0.06 -0.21 -0.04 2.99 2.80 1qy3A1 LEU 141 H 0.01 0.13 -0.18 -0.55 8.37 7.79 1qy3A1 LEU 141 HA 0.05 0.12 0.93 -0.75 4.35 4.70 1qy3A1 LEU 141 HB2 -0.00 -0.04 0.04 -0.04 1.64 1.59 1qy3A1 LEU 141 HB3 0.04 0.09 -0.02 -0.04 1.64 1.71 1qy3A1 LEU 141 HG -0.06 0.13 -0.10 -0.04 1.64 1.57 1qy3A1 LEU 141 HD13 -0.19 -0.02 -0.13 -0.04 0.93 0.55 1qy3A1 LEU 141 HD23 0.06 -0.02 -0.30 -0.04 0.89 0.58 1qy3A1 GLU 142 H 0.08 0.64 0.25 -0.55 8.60 9.02 1qy3A1 GLU 142 HA 0.11 0.06 0.38 -0.75 4.29 4.09 1qy3A1 GLU 142 HB2 0.09 0.01 0.03 -0.04 2.09 2.18 1qy3A1 GLU 142 HB3 0.09 -0.01 -0.09 -0.04 1.99 1.93 1qy3A1 GLU 142 HG2 0.07 0.01 -0.07 -0.04 2.34 2.31 1qy3A1 GLU 142 HG3 0.06 -0.03 -0.36 -0.04 2.34 1.96 1qy3A1 TYR 143 H 0.22 0.15 0.08 -0.55 8.29 8.19 1qy3A1 TYR 143 HA 0.11 0.11 0.66 -0.75 4.56 4.68 1qy3A1 TYR 143 HB2 0.07 0.03 0.11 -0.04 3.06 3.23 1qy3A1 TYR 143 HB3 0.05 0.00 0.22 -0.04 2.98 3.20 1qy3A1 TYR 143 HD2 0.08 -0.01 0.01 -0.04 7.15 7.19 1qy3A1 TYR 143 HE2 -0.04 -0.07 -0.15 -0.04 6.85 6.54 1qy3A1 ASN 144 H 0.07 0.55 0.02 -0.55 8.53 8.62 1qy3A1 ASN 144 HA -0.05 0.11 0.50 -0.75 4.76 4.56 1qy3A1 ASN 144 HB2 0.05 -0.04 0.08 -0.04 2.88 2.93 1qy3A1 ASN 144 HB3 0.04 0.13 -0.00 -0.04 2.79 2.92 1qy3A1 ASN 144 HD21 0.06 -0.00 -0.13 -0.04 7.03 6.92 1qy3A1 ASN 144 HD22 0.06 0.06 -0.14 -0.04 7.74 7.68 1qy3A1 TYR 145 H 0.11 0.28 0.13 -0.55 8.29 8.26 1qy3A1 TYR 145 HA 0.06 0.06 0.78 -0.75 4.56 4.71 1qy3A1 TYR 145 HB2 0.00 -0.06 -0.33 -0.04 3.06 2.63 1qy3A1 TYR 145 HB3 0.03 0.09 -0.01 -0.04 2.98 3.05 1qy3A1 TYR 145 HD2 0.12 0.02 -0.08 -0.04 7.15 7.18 1qy3A1 TYR 145 HE2 0.25 0.05 -0.09 -0.04 6.85 7.02 1qy3A1 ASN 146 H -0.31 0.12 0.13 -0.55 8.53 7.92 1qy3A1 ASN 146 HA -0.02 0.05 0.54 -0.75 4.76 4.57 1qy3A1 ASN 146 HB2 -0.18 -0.01 0.11 -0.04 2.88 2.76 1qy3A1 ASN 146 HB3 -0.06 0.08 0.12 -0.04 2.79 2.89 1qy3A1 ASN 146 HD21 -0.03 -0.08 -0.02 -0.04 7.03 6.86 1qy3A1 ASN 146 HD22 -0.11 0.29 0.15 -0.04 7.74 8.03 1qy3A1 SER 147 H 0.01 0.05 0.25 -0.55 8.46 8.22 1qy3A1 SER 147 HA 0.05 0.22 0.71 -0.75 4.49 4.72 1qy3A1 SER 147 HB2 0.01 -0.07 0.17 -0.04 3.95 4.02 1qy3A1 SER 147 HB3 -0.01 0.06 0.12 -0.04 3.93 4.07 1qy3A1 HIS 148 H -0.20 0.54 0.40 -0.55 8.41 8.61 1qy3A1 HIS 148 HA -0.06 0.07 0.64 -0.75 4.63 4.52 1qy3A1 HIS 148 HB2 -0.05 0.00 0.16 -0.04 3.26 3.33 1qy3A1 HIS 148 HB3 -0.09 0.06 -0.18 -0.04 3.20 2.95 1qy3A1 HIS 148 HD2 -0.02 0.27 -0.05 -0.04 6.97 7.12 1qy3A1 HIS 148 HE1 -0.47 -0.04 -0.24 -0.04 7.75 6.96 1qy3A1 ASN 149 H -0.01 0.17 0.24 -0.55 8.53 8.39 1qy3A1 ASN 149 HA -0.27 0.37 1.00 -0.75 4.76 5.11 1qy3A1 ASN 149 HB2 -0.48 -0.02 0.09 -0.04 2.88 2.42 1qy3A1 ASN 149 HB3 -0.86 -0.01 -0.06 -0.04 2.79 1.81 1qy3A1 ASN 149 HD21 -0.32 0.02 -0.07 -0.04 7.03 6.61 1qy3A1 ASN 149 HD22 -0.31 0.00 -0.03 -0.04 7.74 7.36 1qy3A1 VAL 150 H -0.31 0.41 0.27 -0.55 8.24 8.06 1qy3A1 VAL 150 HA -0.38 0.15 0.79 -0.75 4.13 3.93 1qy3A1 VAL 150 HB -0.26 -0.07 0.21 -0.04 2.12 1.96 1qy3A1 VAL 150 HG13 -0.14 0.00 -0.20 -0.04 0.97 0.59 1qy3A1 VAL 150 HG23 -0.91 0.02 -0.18 -0.04 0.95 -0.16 1qy3A1 TYR 151 H 0.16 0.45 0.19 -0.55 8.29 8.54 1qy3A1 TYR 151 HA 0.05 0.15 0.81 -0.75 4.56 4.82 1qy3A1 TYR 151 HB2 0.08 0.13 0.31 -0.04 3.06 3.54 1qy3A1 TYR 151 HB3 0.04 0.02 0.06 -0.04 2.98 3.07 1qy3A1 TYR 151 HD2 0.06 0.13 0.06 -0.04 7.15 7.37 1qy3A1 TYR 151 HE2 -0.15 -0.01 -0.01 -0.04 6.85 6.64 1qy3A1 ILE 152 H -0.06 0.69 0.52 -0.55 8.25 8.84 1qy3A1 ILE 152 HA 0.03 0.29 1.09 -0.75 4.18 4.84 1qy3A1 ILE 152 HB -0.58 -0.02 0.09 -0.04 1.89 1.34 1qy3A1 ILE 152 HG12 0.09 0.01 -0.11 -0.04 1.49 1.44 1qy3A1 ILE 152 HG13 -0.06 0.04 -0.14 -0.04 1.21 1.01 1qy3A1 ILE 152 HG23 -0.05 0.00 -0.13 -0.04 0.93 0.71 1qy3A1 ILE 152 HD13 0.15 -0.02 -0.10 -0.04 0.88 0.87 1qy3A1 THR 153 H 0.01 0.66 0.40 -0.55 8.28 8.80 1qy3A1 THR 153 HA 0.04 0.10 0.77 -0.75 4.39 4.55 1qy3A1 THR 153 HB 0.03 0.05 0.05 -0.04 4.32 4.41 1qy3A1 THR 153 HG23 0.06 -0.01 -0.14 -0.04 1.22 1.09 1qy3A1 ALA 154 H 0.02 0.13 0.14 -0.55 8.40 8.15 1qy3A1 ALA 154 HA -0.09 0.15 0.82 -0.75 4.34 4.46 1qy3A1 ALA 154 HB3 -0.00 0.05 0.07 -0.04 1.41 1.48 1qy3A1 ASP 155 H -0.09 0.83 0.18 -0.55 8.40 8.77 1qy3A1 ASP 155 HA -0.01 0.10 0.73 -0.75 4.63 4.69 1qy3A1 ASP 155 HB2 -0.03 0.07 -0.22 -0.04 2.71 2.48 1qy3A1 ASP 155 HB3 -0.06 0.01 -0.05 -0.04 2.70 2.56 1qy3A1 LYS 156 H -0.01 0.22 -0.01 -0.55 8.42 8.07 1qy3A1 LYS 156 HA -0.01 0.16 0.47 -0.75 4.32 4.19 1qy3A1 LYS 156 HB2 0.00 -0.02 0.08 -0.04 1.87 1.90 1qy3A1 LYS 156 HB3 0.00 0.06 0.05 -0.04 1.79 1.87 1qy3A1 LYS 156 HG2 0.00 0.06 0.01 -0.04 1.46 1.49 1qy3A1 LYS 156 HG3 0.00 -0.02 -0.01 -0.04 1.46 1.38 1qy3A1 LYS 156 HD2 0.01 -0.02 0.00 -0.04 1.69 1.64 1qy3A1 LYS 156 HD3 0.01 0.02 0.01 -0.04 1.68 1.67 1qy3A1 LYS 156 HE2 0.01 -0.01 -0.00 -0.04 2.99 2.95 1qy3A1 LYS 156 HE3 0.01 0.03 -0.00 -0.04 2.99 2.99 1qy3A1 GLN 157 H 0.00 0.05 -0.18 -0.55 8.47 7.79 1qy3A1 GLN 157 HA 0.01 0.13 0.42 -0.75 4.36 4.16 1qy3A1 GLN 157 HB2 0.01 -0.03 0.02 -0.04 2.15 2.10 1qy3A1 GLN 157 HB3 0.01 0.06 0.01 -0.04 2.02 2.06 1qy3A1 GLN 157 HG2 0.01 0.05 0.02 -0.04 2.40 2.43 1qy3A1 GLN 157 HG3 0.01 -0.09 0.03 -0.04 2.39 2.30 1qy3A1 GLN 157 HE21 0.01 0.00 -0.01 -0.04 6.97 6.93 1qy3A1 GLN 157 HE22 0.01 0.03 -0.01 -0.04 7.69 7.68 1qy3A1 LYS 158 H -0.00 0.09 -0.30 -0.55 8.42 7.65 1qy3A1 LYS 158 HA 0.01 0.19 0.71 -0.75 4.32 4.48 1qy3A1 LYS 158 HB2 -0.01 -0.02 0.02 -0.04 1.87 1.82 1qy3A1 LYS 158 HB3 0.00 0.06 0.09 -0.04 1.79 1.90 1qy3A1 LYS 158 HG2 0.01 -0.09 -0.18 -0.04 1.46 1.17 1qy3A1 LYS 158 HG3 0.01 -0.01 -0.05 -0.04 1.46 1.36 1qy3A1 LYS 158 HD2 0.02 0.03 -0.01 -0.04 1.69 1.68 1qy3A1 LYS 158 HD3 0.02 0.07 -0.01 -0.04 1.68 1.72 1qy3A1 LYS 158 HE2 0.02 -0.02 -0.06 -0.04 2.99 2.89 1qy3A1 LYS 158 HE3 0.03 -0.03 -0.05 -0.04 2.99 2.90 1qy3A1 ASN 159 H 0.00 0.08 -0.46 -0.55 8.53 7.61 1qy3A1 ASN 159 HA 0.01 -0.02 0.31 -0.75 4.76 4.31 1qy3A1 ASN 159 HB2 0.03 -0.03 -0.26 -0.04 2.88 2.58 1qy3A1 ASN 159 HB3 0.06 0.09 0.18 -0.04 2.79 3.08 1qy3A1 ASN 159 HD21 0.02 -0.06 0.03 -0.04 7.03 6.98 1qy3A1 ASN 159 HD22 0.02 0.02 0.00 -0.04 7.74 7.74 1qy3A1 GLY 160 H -0.07 0.20 -0.23 -0.55 8.43 7.78 1qy3A1 GLY 160 HA2 -0.32 0.15 0.82 -0.51 4.01 4.15 1qy3A1 GLY 160 HA3 -0.22 0.30 0.49 -0.51 4.01 4.07 1qy3A1 ILE 161 H -0.59 0.47 0.33 -0.55 8.25 7.91 1qy3A1 ILE 161 HA -0.24 0.05 1.02 -0.75 4.18 4.25 1qy3A1 ILE 161 HB -0.26 0.10 0.14 -0.04 1.89 1.83 1qy3A1 ILE 161 HG12 -1.51 0.01 -0.06 -0.04 1.49 -0.12 1qy3A1 ILE 161 HG13 -0.43 -0.08 -0.18 -0.04 1.21 0.48 1qy3A1 ILE 161 HG23 -0.51 -0.02 -0.16 -0.04 0.93 0.20 1qy3A1 ILE 161 HD13 -0.40 -0.00 -0.15 -0.04 0.88 0.29 1qy3A1 LYS 162 H -0.09 0.78 0.43 -0.55 8.42 8.98 1qy3A1 LYS 162 HA -0.11 0.25 1.03 -0.75 4.32 4.74 1qy3A1 LYS 162 HB2 0.03 -0.03 0.04 -0.04 1.87 1.87 1qy3A1 LYS 162 HB3 0.06 0.02 0.05 -0.04 1.79 1.88 1qy3A1 LYS 162 HG2 -0.04 0.05 -0.00 -0.04 1.46 1.43 1qy3A1 LYS 162 HG3 -0.02 -0.07 -0.31 -0.04 1.46 1.01 1qy3A1 LYS 162 HD2 0.08 -0.00 -0.11 -0.04 1.69 1.63 1qy3A1 LYS 162 HD3 0.26 0.00 -0.05 -0.04 1.68 1.85 1qy3A1 LYS 162 HE2 0.15 0.02 -0.06 -0.04 2.99 3.05 1qy3A1 LYS 162 HE3 0.05 -0.05 -0.09 -0.04 2.99 2.87 1qy3A1 ALA 163 H -0.05 0.68 0.37 -0.55 8.40 8.85 1qy3A1 ALA 163 HA 0.13 0.40 0.95 -0.75 4.34 5.06 1qy3A1 ALA 163 HB3 0.17 -0.03 -0.10 -0.04 1.41 1.41 1qy3A1 ASN 164 H 0.27 0.69 0.33 -0.55 8.53 9.27 1qy3A1 ASN 164 HA 0.18 0.31 1.02 -0.75 4.76 5.52 1qy3A1 ASN 164 HB2 0.18 -0.00 0.15 -0.04 2.88 3.17 1qy3A1 ASN 164 HB3 0.13 -0.03 0.08 -0.04 2.79 2.93 1qy3A1 ASN 164 HD21 0.17 -0.04 0.06 -0.04 7.03 7.18 1qy3A1 ASN 164 HD22 0.10 0.03 0.14 -0.04 7.74 7.98 1qy3A1 PHE 165 H -0.04 0.53 0.37 -0.55 8.34 8.64 1qy3A1 PHE 165 HA 0.15 0.06 0.52 -0.75 4.62 4.60 1qy3A1 PHE 165 HB2 0.05 0.10 0.22 -0.04 3.15 3.48 1qy3A1 PHE 165 HB3 0.10 0.02 0.30 -0.04 3.06 3.44 1qy3A1 PHE 165 HD2 -0.14 -0.01 -0.42 -0.04 7.28 6.66 1qy3A1 PHE 165 HE2 -0.32 -0.01 -0.21 -0.04 7.38 6.79 1qy3A1 PHE 165 HZ -0.13 -0.00 -0.19 -0.04 7.32 6.96 1qy3A1 LYS 166 H 0.19 0.23 0.23 -0.55 8.42 8.53 1qy3A1 LYS 166 HA -0.05 0.16 1.00 -0.75 4.32 4.67 1qy3A1 LYS 166 HB2 0.02 0.01 0.13 -0.04 1.87 1.99 1qy3A1 LYS 166 HB3 -0.03 0.01 -0.01 -0.04 1.79 1.71 1qy3A1 LYS 166 HG2 -0.03 0.01 -0.03 -0.04 1.46 1.38 1qy3A1 LYS 166 HG3 0.02 -0.05 -0.12 -0.04 1.46 1.27 1qy3A1 LYS 166 HD2 -0.00 0.01 -0.00 -0.04 1.69 1.65 1qy3A1 LYS 166 HD3 -0.02 -0.01 -0.02 -0.04 1.68 1.59 1qy3A1 LYS 166 HE2 -0.02 0.01 -0.03 -0.04 2.99 2.90 1qy3A1 LYS 166 HE3 -0.03 0.01 -0.01 -0.04 2.99 2.92 1qy3A1 ILE 167 H -0.11 0.64 0.28 -0.55 8.25 8.51 1qy3A1 ILE 167 HA -0.27 0.18 0.87 -0.75 4.18 4.21 1qy3A1 ILE 167 HB -0.21 0.05 0.13 -0.04 1.89 1.82 1qy3A1 ILE 167 HG12 -0.45 -0.01 -0.24 -0.04 1.49 0.75 1qy3A1 ILE 167 HG13 -0.32 -0.05 -0.11 -0.04 1.21 0.69 1qy3A1 ILE 167 HG23 -0.63 -0.01 -0.21 -0.04 0.93 0.04 1qy3A1 ILE 167 HD13 -0.67 0.04 -0.11 -0.04 0.88 0.10 1qy3A1 ARG 168 H -0.25 0.26 0.01 -0.55 8.46 7.92 1qy3A1 ARG 168 HA -0.11 0.17 0.84 -0.75 4.34 4.49 1qy3A1 ARG 168 HB2 -0.05 0.03 -0.02 -0.04 1.90 1.82 1qy3A1 ARG 168 HB3 -0.05 -0.01 -0.06 -0.04 1.80 1.63 1qy3A1 ARG 168 HG2 -0.09 -0.02 -0.07 -0.04 1.67 1.44 1qy3A1 ARG 168 HG3 -0.09 0.02 0.07 -0.04 1.67 1.63 1qy3A1 ARG 168 HD2 -0.03 0.04 -0.01 -0.04 3.22 3.18 1qy3A1 ARG 168 HD3 -0.03 0.01 -0.03 -0.04 3.22 3.13 1qy3A1 HIS 169 H -0.04 0.63 0.11 -0.55 8.41 8.57 1qy3A1 HIS 169 HA -0.01 0.08 0.66 -0.75 4.63 4.61 1qy3A1 HIS 169 HB2 0.10 0.00 0.08 -0.04 3.26 3.40 1qy3A1 HIS 169 HB3 0.09 0.03 -0.06 -0.04 3.20 3.22 1qy3A1 HIS 169 HD2 0.29 0.05 -0.15 -0.04 6.97 7.12 1qy3A1 HIS 169 HE1 0.39 0.23 -0.23 -0.04 7.75 8.10 1qy3A1 ASN 170 H 0.11 0.17 0.13 -0.55 8.53 8.39 1qy3A1 ASN 170 HA 0.05 0.23 0.73 -0.75 4.76 5.02 1qy3A1 ASN 170 HB2 0.07 -0.08 0.11 -0.04 2.88 2.94 1qy3A1 ASN 170 HB3 0.05 0.11 0.00 -0.04 2.79 2.91 1qy3A1 ASN 170 HD21 0.01 -0.00 -0.05 -0.04 7.03 6.95 1qy3A1 ASN 170 HD22 0.04 -0.04 -0.07 -0.04 7.74 7.63 1qy3A1 ILE 171 H 0.05 0.61 0.14 -0.55 8.25 8.50 1qy3A1 ILE 171 HA 0.05 0.19 0.69 -0.75 4.18 4.36 1qy3A1 ILE 171 HB 0.03 -0.16 -0.09 -0.04 1.89 1.63 1qy3A1 ILE 171 HG12 0.05 0.01 -0.21 -0.04 1.49 1.30 1qy3A1 ILE 171 HG13 0.06 0.04 -0.36 -0.04 1.21 0.91 1qy3A1 ILE 171 HG23 0.03 -0.01 0.00 -0.04 0.93 0.90 1qy3A1 ILE 171 HD13 0.04 -0.00 -0.27 -0.04 0.88 0.60 1qy3A1 GLU 172 H 0.04 0.73 0.29 -0.55 8.60 9.11 1qy3A1 GLU 172 HA 0.04 0.06 0.33 -0.75 4.29 3.96 1qy3A1 GLU 172 HB2 0.03 0.00 0.07 -0.04 2.09 2.15 1qy3A1 GLU 172 HB3 0.04 0.06 0.00 -0.04 1.99 2.06 1qy3A1 GLU 172 HG2 0.03 -0.03 0.13 -0.04 2.34 2.43 1qy3A1 GLU 172 HG3 0.02 -0.02 -0.14 -0.04 2.34 2.16 1qy3A1 ASP 173 H 0.03 0.02 -0.35 -0.55 8.40 7.54 1qy3A1 ASP 173 HA 0.02 0.22 0.70 -0.75 4.63 4.81 1qy3A1 ASP 173 HB2 0.01 0.04 0.14 -0.04 2.71 2.87 1qy3A1 ASP 173 HB3 0.02 0.03 0.03 -0.04 2.70 2.73 1qy3A1 GLY 174 H 0.03 0.45 -0.30 -0.55 8.43 8.06 1qy3A1 GLY 174 HA2 0.02 0.04 0.30 -0.51 4.01 3.86 1qy3A1 GLY 174 HA3 0.02 0.14 0.66 -0.51 4.01 4.31 1qy3A1 SER 175 H 0.02 -0.08 -0.29 -0.55 8.46 7.56 1qy3A1 SER 175 HA 0.02 0.18 0.56 -0.75 4.49 4.49 1qy3A1 SER 175 HB2 0.02 0.05 -0.01 -0.04 3.95 3.97 1qy3A1 SER 175 HB3 0.02 -0.05 -0.02 -0.04 3.93 3.84 1qy3A1 VAL 176 H 0.02 0.19 0.16 -0.55 8.24 8.06 1qy3A1 VAL 176 HA 0.04 0.31 0.97 -0.75 4.13 4.70 1qy3A1 VAL 176 HB 0.01 -0.04 0.06 -0.04 2.12 2.11 1qy3A1 VAL 176 HG13 0.00 -0.03 -0.22 -0.04 0.97 0.69 1qy3A1 VAL 176 HG23 0.01 0.03 -0.20 -0.04 0.95 0.75 1qy3A1 GLN 177 H 0.09 0.78 0.19 -0.55 8.47 8.99 1qy3A1 GLN 177 HA 0.08 0.14 0.89 -0.75 4.36 4.72 1qy3A1 GLN 177 HB2 0.10 -0.03 -0.04 -0.04 2.15 2.14 1qy3A1 GLN 177 HB3 0.20 -0.01 0.06 -0.04 2.02 2.22 1qy3A1 GLN 177 HG2 0.17 -0.09 -0.10 -0.04 2.40 2.34 1qy3A1 GLN 177 HG3 0.38 0.05 -0.26 -0.04 2.39 2.52 1qy3A1 GLN 177 HE21 0.12 0.52 0.10 -0.04 6.97 7.67 1qy3A1 GLN 177 HE22 0.20 0.33 0.03 -0.04 7.69 8.22 1qy3A1 LEU 178 H 0.05 0.16 0.10 -0.55 8.37 8.13 1qy3A1 LEU 178 HA -0.03 0.22 0.69 -0.75 4.35 4.48 1qy3A1 LEU 178 HB2 -0.01 0.02 0.09 -0.04 1.64 1.70 1qy3A1 LEU 178 HB3 -0.01 -0.07 0.17 -0.04 1.64 1.70 1qy3A1 LEU 178 HG -0.05 -0.02 -0.09 -0.04 1.64 1.44 1qy3A1 LEU 178 HD13 -0.04 0.04 -0.05 -0.04 0.93 0.83 1qy3A1 LEU 178 HD23 -0.03 0.00 0.00 -0.04 0.89 0.82 1qy3A1 ALA 179 H -0.10 0.59 0.30 -0.55 8.40 8.65 1qy3A1 ALA 179 HA -0.34 0.24 0.76 -0.75 4.34 4.25 1qy3A1 ALA 179 HB3 -0.30 -0.01 -0.03 -0.04 1.41 1.03 1qy3A1 ASP 180 H -0.19 0.51 0.24 -0.55 8.40 8.40 1qy3A1 ASP 180 HA -0.08 0.09 0.89 -0.75 4.63 4.77 1qy3A1 ASP 180 HB2 -0.13 -0.01 0.21 -0.04 2.71 2.74 1qy3A1 ASP 180 HB3 -0.09 0.07 0.06 -0.04 2.70 2.69 1qy3A1 HIS 181 H -0.17 0.69 0.49 -0.55 8.41 8.89 1qy3A1 HIS 181 HA -0.27 0.28 1.15 -0.75 4.63 5.03 1qy3A1 HIS 181 HB2 -1.63 0.03 0.10 -0.04 3.26 1.73 1qy3A1 HIS 181 HB3 -0.87 -0.02 -0.12 -0.04 3.20 2.15 1qy3A1 HIS 181 HD2 -0.16 -0.01 -0.20 -0.04 6.97 6.55 1qy3A1 HIS 181 HE1 -0.18 -0.02 -0.14 -0.04 7.75 7.37 1qy3A1 TYR 182 H -0.05 0.39 0.25 -0.55 8.29 8.32 1qy3A1 TYR 182 HA -0.04 0.27 1.04 -0.75 4.56 5.07 1qy3A1 TYR 182 HB2 -0.06 -0.01 -0.01 -0.04 3.06 2.94 1qy3A1 TYR 182 HB3 -0.05 -0.06 0.25 -0.04 2.98 3.08 1qy3A1 TYR 182 HD2 -0.00 -0.00 0.06 -0.04 7.15 7.17 1qy3A1 TYR 182 HE2 0.01 -0.02 -0.04 -0.04 6.85 6.75 1qy3A1 GLN 183 H -0.12 0.72 0.36 -0.55 8.47 8.89 1qy3A1 GLN 183 HA -0.13 0.27 1.10 -0.75 4.36 4.85 1qy3A1 GLN 183 HB2 -0.04 -0.06 0.07 -0.04 2.15 2.08 1qy3A1 GLN 183 HB3 -0.20 0.04 -0.04 -0.04 2.02 1.77 1qy3A1 GLN 183 HG2 -0.43 -0.01 -0.17 -0.04 2.40 1.76 1qy3A1 GLN 183 HG3 -0.08 -0.05 -0.22 -0.04 2.39 1.99 1qy3A1 GLN 183 HE21 -0.15 0.04 -0.15 -0.04 6.97 6.67 1qy3A1 GLN 183 HE22 -0.28 -0.04 -0.21 -0.04 7.69 7.12 1qy3A1 GLN 184 H 0.07 0.59 0.40 -0.55 8.47 8.98 1qy3A1 GLN 184 HA -0.11 0.20 1.01 -0.75 4.36 4.71 1qy3A1 GLN 184 HB2 -0.09 0.02 0.15 -0.04 2.15 2.19 1qy3A1 GLN 184 HB3 -0.03 0.02 0.00 -0.04 2.02 1.97 1qy3A1 GLN 184 HG2 -0.15 0.04 0.08 -0.04 2.40 2.33 1qy3A1 GLN 184 HG3 -0.61 -0.02 -0.21 -0.04 2.39 1.51 1qy3A1 GLN 184 HE21 0.14 -0.03 -0.06 -0.04 6.97 6.99 1qy3A1 GLN 184 HE22 -0.05 0.01 -0.09 -0.04 7.69 7.52 1qy3A1 ASN 185 H -0.08 0.67 0.31 -0.55 8.53 8.88 1qy3A1 ASN 185 HA 0.18 0.40 1.13 -0.75 4.76 5.71 1qy3A1 ASN 185 HB2 -0.31 -0.10 0.05 -0.04 2.88 2.48 1qy3A1 ASN 185 HB3 0.03 0.04 -0.09 -0.04 2.79 2.73 1qy3A1 ASN 185 HD21 0.56 -0.03 -0.26 -0.04 7.03 7.27 1qy3A1 ASN 185 HD22 0.09 -0.01 -0.23 -0.04 7.74 7.55 1qy3A1 THR 186 H 0.20 0.59 0.29 -0.55 8.28 8.81 1qy3A1 THR 186 HA 0.09 0.22 0.87 -0.75 4.39 4.81 1qy3A1 THR 186 HB 0.10 -0.08 0.10 -0.04 4.32 4.40 1qy3A1 THR 186 HG23 0.06 0.10 0.00 -0.04 1.22 1.35 1qy3A1 PRO 187 HA 0.23 0.04 0.68 -0.51 4.44 4.88 1qy3A1 PRO 187 HB2 0.08 0.11 0.03 -0.04 2.28 2.46 1qy3A1 PRO 187 HB3 0.09 -0.05 0.12 -0.04 2.02 2.14 1qy3A1 PRO 187 HG2 0.11 0.04 0.11 -0.04 2.03 2.24 1qy3A1 PRO 187 HG3 0.16 0.11 0.12 -0.04 2.03 2.38 1qy3A1 PRO 187 HD2 0.15 0.15 0.13 -0.04 3.68 4.07 1qy3A1 PRO 187 HD3 0.45 0.05 0.14 -0.04 3.65 4.25 1qy3A1 ILE 188 H 0.11 0.57 0.29 -0.55 8.25 8.68 1qy3A1 ILE 188 HA 0.06 0.06 0.61 -0.75 4.18 4.16 1qy3A1 ILE 188 HB 0.05 0.11 -0.12 -0.04 1.89 1.90 1qy3A1 ILE 188 HG12 0.05 -0.04 -0.04 -0.04 1.49 1.41 1qy3A1 ILE 188 HG13 0.08 -0.10 -0.14 -0.04 1.21 1.00 1qy3A1 ILE 188 HG23 0.03 -0.03 -0.09 -0.04 0.93 0.80 1qy3A1 ILE 188 HD13 0.01 0.01 -0.11 -0.04 0.88 0.75 1qy3A1 GLY 189 H 0.05 0.12 0.05 -0.55 8.43 8.10 1qy3A1 GLY 189 HA2 0.03 0.05 0.46 -0.51 4.01 4.04 1qy3A1 GLY 189 HA3 0.02 -0.04 0.34 -0.51 4.01 3.83 1qy3A1 ASP 190 H 0.02 0.04 0.18 -0.55 8.40 8.08 1qy3A1 ASP 190 HA 0.02 0.24 0.70 -0.75 4.63 4.83 1qy3A1 ASP 190 HB2 0.01 -0.06 0.09 -0.04 2.71 2.71 1qy3A1 ASP 190 HB3 0.01 -0.01 0.10 -0.04 2.70 2.76 1qy3A1 GLY 191 H 0.01 -0.10 -0.06 -0.55 8.43 7.73 1qy3A1 GLY 191 HA2 -0.00 0.04 0.38 -0.51 4.01 3.92 1qy3A1 GLY 191 HA3 -0.00 0.03 0.27 -0.51 4.01 3.79 1qy3A1 PRO 192 HA 0.00 0.05 0.47 -0.51 4.44 4.45 1qy3A1 PRO 192 HB2 -0.02 -0.01 0.03 -0.04 2.28 2.24 1qy3A1 PRO 192 HB3 -0.01 0.02 0.09 -0.04 2.02 2.07 1qy3A1 PRO 192 HG2 -0.01 -0.01 0.10 -0.04 2.03 2.07 1qy3A1 PRO 192 HG3 -0.01 0.05 0.11 -0.04 2.03 2.14 1qy3A1 PRO 192 HD2 -0.01 0.10 0.20 -0.04 3.68 3.92 1qy3A1 PRO 192 HD3 -0.01 0.06 0.24 -0.04 3.65 3.90 1qy3A1 VAL 193 H 0.01 0.15 0.19 -0.55 8.24 8.04 1qy3A1 VAL 193 HA -0.08 0.19 0.76 -0.75 4.13 4.24 1qy3A1 VAL 193 HB -0.05 -0.04 -0.01 -0.04 2.12 1.98 1qy3A1 VAL 193 HG13 -0.08 0.05 -0.20 -0.04 0.97 0.70 1qy3A1 VAL 193 HG23 0.15 0.03 -0.05 -0.04 0.95 1.04 1qy3A1 LEU 194 H -0.08 0.14 0.04 -0.55 8.37 7.92 1qy3A1 LEU 194 HA -0.03 0.10 0.67 -0.75 4.35 4.34 1qy3A1 LEU 194 HB2 -0.10 -0.05 -0.28 -0.04 1.64 1.16 1qy3A1 LEU 194 HB3 -0.09 0.22 -0.22 -0.04 1.64 1.50 1qy3A1 LEU 194 HG -0.09 -0.04 -0.10 -0.04 1.64 1.37 1qy3A1 LEU 194 HD13 -0.14 0.01 -0.08 -0.04 0.93 0.68 1qy3A1 LEU 194 HD23 -0.09 0.03 -0.05 -0.04 0.89 0.74 1qy3A1 LEU 195 H 0.00 0.20 0.08 -0.55 8.37 8.10 1qy3A1 LEU 195 HA 0.02 0.15 0.64 -0.75 4.35 4.41 1qy3A1 LEU 195 HB2 0.01 -0.04 0.15 -0.04 1.64 1.72 1qy3A1 LEU 195 HB3 0.01 -0.05 -0.00 -0.04 1.64 1.55 1qy3A1 LEU 195 HG 0.03 0.08 -0.17 -0.04 1.64 1.54 1qy3A1 LEU 195 HD13 0.01 -0.02 0.01 -0.04 0.93 0.89 1qy3A1 LEU 195 HD23 0.02 0.02 -0.25 -0.04 0.89 0.64 1qy3A1 PRO 196 HA 0.24 0.10 0.60 -0.51 4.44 4.87 1qy3A1 PRO 196 HB2 0.30 0.23 -0.02 -0.04 2.28 2.75 1qy3A1 PRO 196 HB3 0.18 0.09 0.06 -0.04 2.02 2.31 1qy3A1 PRO 196 HG2 0.09 -0.06 -0.18 -0.04 2.03 1.84 1qy3A1 PRO 196 HG3 0.13 -0.00 -0.05 -0.04 2.03 2.06 1qy3A1 PRO 196 HD2 -0.03 0.03 0.12 -0.04 3.68 3.76 1qy3A1 PRO 196 HD3 0.04 0.31 -0.05 -0.04 3.65 3.92 1qy3A1 ASP 197 H 0.34 0.09 0.11 -0.55 8.40 8.39 1qy3A1 ASP 197 HA 0.09 0.06 0.58 -0.75 4.63 4.61 1qy3A1 ASP 197 HB2 -0.15 0.00 0.03 -0.04 2.71 2.54 1qy3A1 ASP 197 HB3 0.01 0.01 0.10 -0.04 2.70 2.78 1qy3A1 ASN 198 H 0.06 0.04 0.17 -0.55 8.53 8.25 1qy3A1 ASN 198 HA 0.11 0.29 0.56 -0.75 4.76 4.96 1qy3A1 ASN 198 HB2 0.07 -0.06 0.19 -0.04 2.88 3.04 1qy3A1 ASN 198 HB3 0.10 0.04 0.11 -0.04 2.79 3.00 1qy3A1 ASN 198 HD21 0.03 -0.02 0.07 -0.04 7.03 7.08 1qy3A1 ASN 198 HD22 0.04 -0.01 0.07 -0.04 7.74 7.80 1qy3A1 HIS 199 H 0.02 0.46 0.42 -0.55 8.41 8.77 1qy3A1 HIS 199 HA 0.06 0.05 0.47 -0.75 4.63 4.45 1qy3A1 HIS 199 HB2 -0.16 0.19 0.29 -0.04 3.26 3.55 1qy3A1 HIS 199 HB3 -0.11 0.06 -0.11 -0.04 3.20 2.99 1qy3A1 HIS 199 HD2 -0.16 -0.00 -0.03 -0.04 6.97 6.73 1qy3A1 HIS 199 HE1 0.14 0.00 -0.02 -0.04 7.75 7.82 1qy3A1 TYR 200 H -0.18 0.64 0.39 -0.55 8.29 8.59 1qy3A1 TYR 200 HA -0.26 0.32 0.97 -0.75 4.56 4.83 1qy3A1 TYR 200 HB2 -0.55 -0.10 -0.11 -0.04 3.06 2.26 1qy3A1 TYR 200 HB3 -0.34 0.02 -0.20 -0.04 2.98 2.41 1qy3A1 TYR 200 HD2 -0.08 0.02 -0.32 -0.04 7.15 6.72 1qy3A1 TYR 200 HE2 -0.02 0.02 -0.10 -0.04 6.85 6.71 1qy3A1 LEU 201 H -0.12 0.38 0.30 -0.55 8.37 8.38 1qy3A1 LEU 201 HA -0.15 0.24 0.81 -0.75 4.35 4.49 1qy3A1 LEU 201 HB2 -0.16 -0.07 0.16 -0.04 1.64 1.53 1qy3A1 LEU 201 HB3 -0.12 0.03 -0.09 -0.04 1.64 1.41 1qy3A1 LEU 201 HG 0.02 0.02 -0.09 -0.04 1.64 1.55 1qy3A1 LEU 201 HD13 -0.05 -0.00 -0.09 -0.04 0.93 0.75 1qy3A1 LEU 201 HD23 0.01 0.01 -0.18 -0.04 0.89 0.68 1qy3A1 SER 202 H -0.10 0.95 0.31 -0.55 8.46 9.08 1qy3A1 SER 202 HA -0.06 0.09 0.73 -0.75 4.49 4.50 1qy3A1 SER 202 HB2 0.11 -0.05 0.04 -0.04 3.95 4.02 1qy3A1 SER 202 HB3 -0.02 0.04 0.20 -0.04 3.93 4.10 1qy3A1 THR 203 H -0.29 0.73 0.40 -0.55 8.28 8.56 1qy3A1 THR 203 HA -0.08 0.37 1.14 -0.75 4.39 5.07 1qy3A1 THR 203 HB -0.79 -0.04 0.06 -0.04 4.32 3.51 1qy3A1 THR 203 HG23 -0.01 -0.01 -0.24 -0.04 1.22 0.93 1qy3A1 GLN 204 H 0.06 0.72 0.36 -0.55 8.47 9.06 1qy3A1 GLN 204 HA 0.07 0.08 0.85 -0.75 4.36 4.60 1qy3A1 GLN 204 HB2 0.17 0.01 0.18 -0.04 2.15 2.48 1qy3A1 GLN 204 HB3 0.12 0.01 0.01 -0.04 2.02 2.12 1qy3A1 GLN 204 HG2 0.03 -0.01 -0.02 -0.04 2.40 2.35 1qy3A1 GLN 204 HG3 0.03 0.01 -0.02 -0.04 2.39 2.36 1qy3A1 GLN 204 HE21 0.02 0.03 -0.12 -0.04 6.97 6.86 1qy3A1 GLN 204 HE22 0.04 -0.03 -0.04 -0.04 7.69 7.63 1qy3A1 SER 205 H 0.17 0.27 0.07 -0.55 8.46 8.42 1qy3A1 SER 205 HA 0.07 0.30 1.12 -0.75 4.49 5.23 1qy3A1 SER 205 HB2 0.27 -0.01 -0.08 -0.04 3.95 4.08 1qy3A1 SER 205 HB3 -0.01 0.00 -0.13 -0.04 3.93 3.75 1qy3A1 ALA 206 H 0.03 0.79 0.32 -0.55 8.40 8.99 1qy3A1 ALA 206 HA 0.04 0.12 0.98 -0.75 4.34 4.73 1qy3A1 ALA 206 HB3 0.05 0.00 0.08 -0.04 1.41 1.50 1qy3A1 LEU 207 H -0.05 0.14 0.15 -0.55 8.37 8.06 1qy3A1 LEU 207 HA -0.10 0.29 0.94 -0.75 4.35 4.73 1qy3A1 LEU 207 HB2 -0.51 0.04 -0.04 -0.04 1.64 1.09 1qy3A1 LEU 207 HB3 -0.68 0.03 0.00 -0.04 1.64 0.95 1qy3A1 LEU 207 HG -0.10 -0.04 -0.23 -0.04 1.64 1.23 1qy3A1 LEU 207 HD13 -0.31 -0.01 -0.25 -0.04 0.93 0.31 1qy3A1 LEU 207 HD23 -0.15 0.00 -0.27 -0.04 0.89 0.43 1qy3A1 SER 208 H 0.01 0.59 0.39 -0.55 8.46 8.91 1qy3A1 SER 208 HA 0.19 0.12 0.56 -0.75 4.49 4.60 1qy3A1 SER 208 HB2 0.05 -0.02 0.16 -0.04 3.95 4.10 1qy3A1 SER 208 HB3 0.04 0.08 -0.11 -0.04 3.93 3.90 1qy3A1 LYS 209 H 0.06 0.24 0.20 -0.55 8.42 8.36 1qy3A1 LYS 209 HA -0.12 0.12 0.89 -0.75 4.32 4.46 1qy3A1 LYS 209 HB2 -0.01 -0.01 0.01 -0.04 1.87 1.82 1qy3A1 LYS 209 HB3 0.01 0.10 -0.03 -0.04 1.79 1.84 1qy3A1 LYS 209 HG2 -0.20 -0.07 -0.19 -0.04 1.46 0.96 1qy3A1 LYS 209 HG3 -0.22 0.03 -0.02 -0.04 1.46 1.21 1qy3A1 LYS 209 HD2 -0.68 0.02 0.05 -0.04 1.69 1.04 1qy3A1 LYS 209 HD3 -0.57 0.07 0.02 -0.04 1.68 1.16 1qy3A1 LYS 209 HE2 -1.17 -0.05 -0.00 -0.04 2.99 1.72 1qy3A1 LYS 209 HE3 -0.42 -0.01 0.03 -0.04 2.99 2.55 1qy3A1 ASP 210 H 0.84 0.19 0.10 -0.55 8.40 8.98 1qy3A1 ASP 210 HA 0.05 0.18 0.72 -0.75 4.63 4.82 1qy3A1 ASP 210 HB2 0.02 0.04 0.05 -0.04 2.71 2.78 1qy3A1 ASP 210 HB3 -0.16 -0.00 0.17 -0.04 2.70 2.67 1qy3A1 PRO 211 HA 0.02 0.12 0.35 -0.51 4.44 4.42 1qy3A1 PRO 211 HB2 0.00 0.04 -0.00 -0.04 2.28 2.28 1qy3A1 PRO 211 HB3 0.01 0.04 0.11 -0.04 2.02 2.14 1qy3A1 PRO 211 HG2 -0.00 -0.03 0.07 -0.04 2.03 2.02 1qy3A1 PRO 211 HG3 0.00 0.06 0.08 -0.04 2.03 2.14 1qy3A1 PRO 211 HD2 0.01 0.05 0.29 -0.04 3.68 3.99 1qy3A1 PRO 211 HD3 0.02 0.24 0.22 -0.04 3.65 4.10 1qy3A1 ASN 212 H -0.03 0.02 -0.33 -0.55 8.53 7.65 1qy3A1 ASN 212 HA -0.03 0.20 0.67 -0.75 4.76 4.86 1qy3A1 ASN 212 HB2 -0.04 -0.02 -0.01 -0.04 2.88 2.76 1qy3A1 ASN 212 HB3 -0.03 0.01 0.09 -0.04 2.79 2.81 1qy3A1 ASN 212 HD21 -0.01 0.01 -0.03 -0.04 7.03 6.96 1qy3A1 ASN 212 HD22 -0.02 -0.00 -0.02 -0.04 7.74 7.65 1qy3A1 GLU 213 H -0.11 0.37 -0.21 -0.55 8.60 8.10 1qy3A1 GLU 213 HA -0.14 0.03 0.73 -0.75 4.29 4.16 1qy3A1 GLU 213 HB2 -0.33 -0.08 0.05 -0.04 2.09 1.68 1qy3A1 GLU 213 HB3 -0.78 0.10 0.17 -0.04 1.99 1.44 1qy3A1 GLU 213 HG2 -0.74 -0.02 -0.06 -0.04 2.34 1.48 1qy3A1 GLU 213 HG3 -0.45 0.16 -0.19 -0.04 2.34 1.81 1qy3A1 LYS 214 H -0.07 0.09 0.20 -0.55 8.42 8.08 1qy3A1 LYS 214 HA 0.00 0.22 0.71 -0.75 4.32 4.49 1qy3A1 LYS 214 HB2 -0.02 -0.03 0.09 -0.04 1.87 1.87 1qy3A1 LYS 214 HB3 0.00 -0.01 0.07 -0.04 1.79 1.81 1qy3A1 LYS 214 HG2 -0.01 0.01 -0.04 -0.04 1.46 1.39 1qy3A1 LYS 214 HG3 -0.02 0.05 -0.23 -0.04 1.46 1.22 1qy3A1 LYS 214 HD2 -0.01 0.00 0.01 -0.04 1.69 1.65 1qy3A1 LYS 214 HD3 -0.01 -0.03 0.00 -0.04 1.68 1.60 1qy3A1 LYS 214 HE2 -0.01 -0.01 -0.02 -0.04 2.99 2.92 1qy3A1 LYS 214 HE3 -0.01 0.05 -0.03 -0.04 2.99 2.96 1qy3A1 ARG 215 H -0.04 -0.05 -0.02 -0.55 8.46 7.80 1qy3A1 ARG 215 HA 0.06 0.10 0.55 -0.75 4.34 4.30 1qy3A1 ARG 215 HB2 0.01 -0.06 -0.00 -0.04 1.90 1.81 1qy3A1 ARG 215 HB3 0.09 0.15 0.07 -0.04 1.80 2.07 1qy3A1 ARG 215 HG2 0.04 0.05 0.03 -0.04 1.67 1.75 1qy3A1 ARG 215 HG3 0.01 -0.10 0.01 -0.04 1.67 1.54 1qy3A1 ARG 215 HD2 0.04 0.05 -0.02 -0.04 3.22 3.25 1qy3A1 ARG 215 HD3 0.02 0.01 0.00 -0.04 3.22 3.21 1qy3A1 ASP 216 H 0.15 0.18 0.18 -0.55 8.40 8.36 1qy3A1 ASP 216 HA 0.25 0.08 0.55 -0.75 4.63 4.76 1qy3A1 ASP 216 HB2 0.14 0.03 0.22 -0.04 2.71 3.05 1qy3A1 ASP 216 HB3 0.28 0.02 0.31 -0.04 2.70 3.27 1qy3A1 HIS 217 H 0.10 0.23 0.28 -0.55 8.41 8.47 1qy3A1 HIS 217 HA -0.20 0.10 0.77 -0.75 4.63 4.55 1qy3A1 HIS 217 HB2 -0.16 0.08 0.17 -0.04 3.26 3.31 1qy3A1 HIS 217 HB3 -0.02 -0.02 -0.24 -0.04 3.20 2.87 1qy3A1 HIS 217 HD2 -0.11 -0.01 -0.08 -0.04 6.97 6.72 1qy3A1 HIS 217 HE1 -0.06 0.17 0.05 -0.04 7.75 7.86 1qy3A1 MET 218 H -0.43 0.62 0.29 -0.55 8.47 8.39 1qy3A1 MET 218 HA -0.45 0.19 0.79 -0.75 4.52 4.29 1qy3A1 MET 218 HB2 -1.37 0.03 -0.13 -0.04 2.15 0.64 1qy3A1 MET 218 HB3 -0.82 -0.07 -0.00 -0.04 2.03 1.09 1qy3A1 MET 218 HG2 -0.07 0.00 -0.46 -0.04 2.63 2.06 1qy3A1 MET 218 HG3 -0.10 0.06 -0.03 -0.04 2.56 2.45 1qy3A1 MET 218 HE3 -0.01 -0.01 -0.24 -0.04 2.10 1.79 1qy3A1 VAL 219 H -0.08 0.63 0.31 -0.55 8.24 8.55 1qy3A1 VAL 219 HA -0.05 0.18 0.97 -0.75 4.13 4.47 1qy3A1 VAL 219 HB 0.01 -0.06 -0.11 -0.04 2.12 1.91 1qy3A1 VAL 219 HG13 -0.03 0.02 -0.12 -0.04 0.97 0.80 1qy3A1 VAL 219 HG23 0.06 -0.01 -0.13 -0.04 0.95 0.83 1qy3A1 LEU 220 H -0.05 0.86 0.39 -0.55 8.37 9.02 1qy3A1 LEU 220 HA -0.03 0.32 1.04 -0.75 4.35 4.93 1qy3A1 LEU 220 HB2 0.05 -0.02 -0.28 -0.04 1.64 1.34 1qy3A1 LEU 220 HB3 0.12 -0.01 -0.05 -0.04 1.64 1.66 1qy3A1 LEU 220 HG 0.01 -0.01 -0.42 -0.04 1.64 1.18 1qy3A1 LEU 220 HD13 -0.05 0.01 -0.25 -0.04 0.93 0.60 1qy3A1 LEU 220 HD23 0.13 -0.01 -0.25 -0.04 0.89 0.71 1qy3A1 LEU 221 H -0.04 0.61 0.29 -0.55 8.37 8.68 1qy3A1 LEU 221 HA -0.15 0.26 0.99 -0.75 4.35 4.71 1qy3A1 LEU 221 HB2 -0.04 -0.02 0.05 -0.04 1.64 1.58 1qy3A1 LEU 221 HB3 -0.01 -0.03 0.23 -0.04 1.64 1.79 1qy3A1 LEU 221 HG -0.15 0.02 -0.18 -0.04 1.64 1.29 1qy3A1 LEU 221 HD13 -0.14 0.03 0.03 -0.04 0.93 0.80 1qy3A1 LEU 221 HD23 0.15 -0.02 -0.03 -0.04 0.89 0.95 1qy3A1 GLU 222 H -0.27 0.73 0.33 -0.55 8.60 8.85 1qy3A1 GLU 222 HA -0.07 0.27 1.09 -0.75 4.29 4.82 1qy3A1 GLU 222 HB2 -0.05 -0.09 -0.24 -0.04 2.09 1.68 1qy3A1 GLU 222 HB3 -0.08 -0.02 -0.03 -0.04 1.99 1.82 1qy3A1 GLU 222 HG2 -0.02 0.04 -0.32 -0.04 2.34 2.00 1qy3A1 GLU 222 HG3 0.01 0.09 -0.11 -0.04 2.34 2.29 1qy3A1 PHE 223 H 0.10 0.64 0.35 -0.55 8.34 8.88 1qy3A1 PHE 223 HA 0.02 0.43 1.00 -0.75 4.62 5.32 1qy3A1 PHE 223 HB2 0.00 -0.09 0.18 -0.04 3.15 3.21 1qy3A1 PHE 223 HB3 0.01 0.04 0.04 -0.04 3.06 3.11 1qy3A1 PHE 223 HD2 0.03 0.11 -0.08 -0.04 7.28 7.30 1qy3A1 PHE 223 HE2 0.02 -0.02 -0.08 -0.04 7.38 7.25 1qy3A1 PHE 223 HZ -0.01 -0.04 -0.06 -0.04 7.32 7.17 1qy3A1 VAL 224 H 0.10 0.68 0.30 -0.55 8.24 8.77 1qy3A1 VAL 224 HA -0.01 0.30 0.97 -0.75 4.13 4.64 1qy3A1 VAL 224 HB 0.02 -0.00 -0.01 -0.04 2.12 2.08 1qy3A1 VAL 224 HG13 -0.08 -0.02 -0.20 -0.04 0.97 0.63 1qy3A1 VAL 224 HG23 -0.01 0.01 -0.30 -0.04 0.95 0.60 1qy3A1 THR 225 H -0.05 0.54 0.25 -0.55 8.28 8.47 1qy3A1 THR 225 HA -0.07 0.15 1.04 -0.75 4.39 4.75 1qy3A1 THR 225 HB -0.04 -0.07 0.08 -0.04 4.32 4.24 1qy3A1 THR 225 HG23 -0.06 0.06 -0.02 -0.04 1.22 1.15 1qy3A1 ALA 226 H -0.30 0.68 0.26 -0.55 8.40 8.49 1qy3A1 ALA 226 HA -0.32 0.19 0.80 -0.75 4.34 4.25 1qy3A1 ALA 226 HB3 -0.94 -0.02 0.09 -0.04 1.41 0.51 1qy3A1 ALA 227 H -0.44 0.67 0.50 -0.55 8.40 8.58 1qy3A1 ALA 227 HA -0.26 0.11 0.56 -0.75 4.34 3.99 1qy3A1 ALA 227 HB3 -0.53 0.00 0.01 -0.04 1.41 0.86 1qy3A1 GLY 228 H -0.19 0.19 0.14 -0.55 8.43 8.03 1qy3A1 GLY 228 HA2 0.09 0.01 0.37 -0.51 4.01 3.97 1qy3A1 GLY 228 HA3 -0.04 0.14 0.83 -0.51 4.01 4.43 1qy3A1 ILE 229 H -0.08 0.15 -0.30 -0.55 8.25 7.47 1qy3A1 ILE 229 HA 0.00 0.25 0.61 -0.75 4.18 4.29 1qy3A1 ILE 229 HB -0.19 -0.02 -0.06 -0.04 1.89 1.58 1qy3A1 ILE 229 HG12 -0.12 0.02 -0.05 -0.04 1.49 1.30 1qy3A1 ILE 229 HG13 -0.09 0.02 -0.37 -0.04 1.21 0.73 1qy3A1 ILE 229 HG23 -0.04 0.00 -0.01 -0.04 0.93 0.84 1qy3A1 ILE 229 HD13 -0.64 0.01 -0.16 -0.04 0.88 0.05