============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 33 rings ring int. center anis. iso. PHE 7 1.000 25.484 17.436 28.543 -99.200 -91.000 HIS 24 0.900 11.879 -12.737 41.045 -99.200 -91.000 PHE 26 1.000 14.392 -4.824 38.600 -99.200 -91.000 TYR 38 0.840 35.948 19.477 37.063 -99.200 -91.000 PHE 45 1.000 21.689 5.032 40.169 -99.200 -91.000 TRP 56 1.040 21.384 -2.345 44.812 -99.200 -91.000 TRP6 56 1.020 20.017 -0.801 43.614 -99.200 -91.000 PHE 70 1.000 25.683 14.473 32.816 -99.200 -91.000 TYR 73 0.840 33.726 12.036 24.062 -99.200 -91.000 HIS 76 0.900 43.187 14.978 22.480 -99.200 -91.000 HIS 80 0.900 36.736 12.180 16.838 -99.200 -91.000 PHE 82 1.000 24.979 9.865 19.085 -99.200 -91.000 PHE 83 1.000 27.945 8.628 24.275 -99.200 -91.000 TYR 91 0.840 22.268 9.546 24.451 -99.200 -91.000 PHE 99 1.000 24.322 -10.242 33.458 -99.200 -91.000 TYR 105 0.840 20.111 -7.589 33.711 -99.200 -91.000 PHE 113 1.000 20.179 18.717 29.233 -99.200 -91.000 PHE 129 1.000 19.365 -12.955 33.981 -99.200 -91.000 HIS 138 0.900 20.140 -11.146 45.079 -99.200 -91.000 TYR 142 0.840 27.340 -2.292 46.938 -99.200 -91.000 TYR 144 0.840 30.957 -2.106 37.584 -99.200 -91.000 HIS 147 0.900 33.210 -0.502 32.212 -99.200 -91.000 TYR 150 0.840 37.699 -1.241 23.727 -99.200 -91.000 PHE 164 1.000 30.021 -1.435 27.736 -99.200 -91.000 HIS 168 0.900 28.851 -7.455 36.905 -99.200 -91.000 HIS 180 0.900 27.397 -4.689 29.609 -99.200 -91.000 TYR 181 0.840 25.392 -4.723 19.213 -99.200 -91.000 HIS 198 0.900 35.166 7.783 20.848 -99.200 -91.000 TYR 199 0.840 40.448 3.605 25.321 -99.200 -91.000 HIS 216 0.900 21.483 2.504 50.343 -99.200 -91.000 PHE 222 1.000 35.792 10.625 39.233 -99.200 -91.000 HIS 230 0.900 47.431 13.583 22.067 -99.200 -91.000 TYR 236 0.840 53.249 20.482 25.997 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1qyoA1 SER 2 HA -0.04 0.01 0.14 -0.75 4.49 3.85 1qyoA1 SER 2 HB2 -0.05 -0.01 0.14 -0.04 3.95 4.00 1qyoA1 SER 2 HB3 -0.07 0.08 0.04 -0.04 3.93 3.94 1qyoA1 LYS 3 H -0.03 0.19 0.14 -0.55 8.42 8.17 1qyoA1 LYS 3 HA -0.02 0.09 0.53 -0.75 4.32 4.17 1qyoA1 LYS 3 HB2 -0.02 -0.01 0.13 -0.04 1.87 1.93 1qyoA1 LYS 3 HB3 -0.02 0.09 0.14 -0.04 1.79 1.96 1qyoA1 LYS 3 HG2 -0.03 0.02 -0.05 -0.04 1.46 1.36 1qyoA1 LYS 3 HG3 -0.03 -0.03 0.07 -0.04 1.46 1.44 1qyoA1 LYS 3 HD2 -0.02 -0.02 0.04 -0.04 1.69 1.65 1qyoA1 LYS 3 HD3 -0.02 0.05 0.03 -0.04 1.68 1.69 1qyoA1 LYS 3 HE2 -0.02 -0.01 0.02 -0.04 2.99 2.93 1qyoA1 LYS 3 HE3 -0.04 0.01 0.01 -0.04 2.99 2.93 1qyoA1 GLY 4 H -0.01 0.10 -0.02 -0.55 8.43 7.94 1qyoA1 GLY 4 HA2 0.03 0.07 0.30 -0.51 4.01 3.90 1qyoA1 GLY 4 HA3 0.05 0.35 0.29 -0.51 4.01 4.19 1qyoA1 GLU 5 H 0.01 0.19 -0.50 -0.55 8.60 7.75 1qyoA1 GLU 5 HA 0.15 0.07 0.32 -0.75 4.29 4.07 1qyoA1 GLU 5 HB2 -0.00 -0.02 0.04 -0.04 2.09 2.06 1qyoA1 GLU 5 HB3 -0.05 -0.01 -0.01 -0.04 1.99 1.89 1qyoA1 GLU 5 HG2 -0.02 0.37 -0.00 -0.04 2.34 2.65 1qyoA1 GLU 5 HG3 0.01 -0.05 -0.22 -0.04 2.34 2.04 1qyoA1 GLU 6 H 0.03 0.35 -0.45 -0.55 8.60 7.98 1qyoA1 GLU 6 HA 0.02 0.03 0.35 -0.75 4.29 3.93 1qyoA1 GLU 6 HB2 -0.03 0.19 0.08 -0.04 2.09 2.29 1qyoA1 GLU 6 HB3 -0.02 -0.06 0.07 -0.04 1.99 1.94 1qyoA1 GLU 6 HG2 -0.01 -0.06 0.04 -0.04 2.34 2.27 1qyoA1 GLU 6 HG3 -0.00 0.07 0.05 -0.04 2.34 2.42 1qyoA1 LEU 7 H 0.03 0.41 -0.40 -0.55 8.37 7.87 1qyoA1 LEU 7 HA -0.20 0.06 0.48 -0.75 4.35 3.94 1qyoA1 LEU 7 HB2 -0.32 0.16 0.02 -0.04 1.64 1.46 1qyoA1 LEU 7 HB3 -0.74 -0.03 0.10 -0.04 1.64 0.92 1qyoA1 LEU 7 HG -0.15 0.03 -0.01 -0.04 1.64 1.47 1qyoA1 LEU 7 HD13 -0.39 0.01 -0.06 -0.04 0.93 0.44 1qyoA1 LEU 7 HD23 -0.34 -0.01 -0.03 -0.04 0.89 0.46 1qyoA1 PHE 8 H 0.18 0.39 -0.47 -0.55 8.34 7.88 1qyoA1 PHE 8 HA 0.11 0.21 0.86 -0.75 4.62 5.05 1qyoA1 PHE 8 HB2 -0.01 0.13 0.07 -0.04 3.15 3.30 1qyoA1 PHE 8 HB3 0.01 -0.10 0.17 -0.04 3.06 3.10 1qyoA1 PHE 8 HD2 -0.17 0.01 -0.06 -0.04 7.28 7.02 1qyoA1 PHE 8 HE2 -0.58 -0.01 -0.13 -0.04 7.38 6.62 1qyoA1 PHE 8 HZ -0.12 -0.05 -0.15 -0.04 7.32 6.96 1qyoA1 THR 9 H 0.06 0.26 -0.16 -0.55 8.28 7.89 1qyoA1 THR 9 HA 0.06 0.06 0.42 -0.75 4.39 4.17 1qyoA1 THR 9 HB 0.02 -0.05 0.09 -0.04 4.32 4.34 1qyoA1 THR 9 HG23 0.03 0.00 0.05 -0.04 1.22 1.26 1qyoA1 GLY 10 H 0.07 0.12 -0.38 -0.55 8.43 7.69 1qyoA1 GLY 10 HA2 0.07 0.16 0.83 -0.51 4.01 4.56 1qyoA1 GLY 10 HA3 0.05 -0.00 0.27 -0.51 4.01 3.82 1qyoA1 VAL 11 H 0.07 0.09 0.14 -0.55 8.24 7.98 1qyoA1 VAL 11 HA 0.09 0.19 0.67 -0.75 4.13 4.32 1qyoA1 VAL 11 HB 0.04 -0.02 0.15 -0.04 2.12 2.24 1qyoA1 VAL 11 HG13 0.00 -0.00 -0.16 -0.04 0.97 0.77 1qyoA1 VAL 11 HG23 0.07 -0.01 0.00 -0.04 0.95 0.97 1qyoA1 VAL 12 H 0.10 0.61 0.42 -0.55 8.24 8.82 1qyoA1 VAL 12 HA 0.08 0.23 1.02 -0.75 4.13 4.70 1qyoA1 VAL 12 HB 0.47 -0.07 0.20 -0.04 2.12 2.67 1qyoA1 VAL 12 HG13 0.19 0.07 0.02 -0.04 0.97 1.21 1qyoA1 VAL 12 HG23 0.08 0.04 -0.04 -0.04 0.95 0.98 1qyoA1 PRO 13 HA -0.05 0.14 0.79 -0.51 4.44 4.81 1qyoA1 PRO 13 HB2 -0.01 0.02 0.08 -0.04 2.28 2.33 1qyoA1 PRO 13 HB3 -0.01 -0.01 0.16 -0.04 2.02 2.12 1qyoA1 PRO 13 HG2 0.04 -0.01 0.11 -0.04 2.03 2.13 1qyoA1 PRO 13 HG3 0.02 -0.01 0.07 -0.04 2.03 2.07 1qyoA1 PRO 13 HD2 0.06 0.25 0.37 -0.04 3.68 4.32 1qyoA1 PRO 13 HD3 0.02 0.10 0.13 -0.04 3.65 3.87 1qyoA1 ILE 14 H -0.08 0.69 0.42 -0.55 8.25 8.73 1qyoA1 ILE 14 HA -0.03 0.37 1.04 -0.75 4.18 4.81 1qyoA1 ILE 14 HB -0.13 -0.12 -0.21 -0.04 1.89 1.40 1qyoA1 ILE 14 HG12 -0.06 0.04 -0.15 -0.04 1.49 1.28 1qyoA1 ILE 14 HG13 -0.25 0.04 -0.31 -0.04 1.21 0.64 1qyoA1 ILE 14 HG23 0.01 0.01 -0.25 -0.04 0.93 0.66 1qyoA1 ILE 14 HD13 -0.61 -0.01 -0.29 -0.04 0.88 -0.08 1qyoA1 LEU 15 H -0.01 0.66 0.31 -0.55 8.37 8.78 1qyoA1 LEU 15 HA -0.01 0.27 0.99 -0.75 4.35 4.84 1qyoA1 LEU 15 HB2 -0.00 -0.03 0.09 -0.04 1.64 1.66 1qyoA1 LEU 15 HB3 0.01 -0.00 0.04 -0.04 1.64 1.65 1qyoA1 LEU 15 HG -0.01 -0.03 -0.28 -0.04 1.64 1.27 1qyoA1 LEU 15 HD13 0.00 -0.01 -0.05 -0.04 0.93 0.83 1qyoA1 LEU 15 HD23 -0.01 0.02 0.12 -0.04 0.89 0.97 1qyoA1 VAL 16 H 0.05 0.65 0.32 -0.55 8.24 8.71 1qyoA1 VAL 16 HA 0.09 0.27 1.06 -0.75 4.13 4.80 1qyoA1 VAL 16 HB 0.35 -0.16 0.06 -0.04 2.12 2.33 1qyoA1 VAL 16 HG13 0.19 0.01 -0.11 -0.04 0.97 1.02 1qyoA1 VAL 16 HG23 0.21 0.03 -0.24 -0.04 0.95 0.91 1qyoA1 GLU 17 H 0.06 0.74 0.37 -0.55 8.60 9.23 1qyoA1 GLU 17 HA 0.08 0.25 1.10 -0.75 4.29 4.96 1qyoA1 GLU 17 HB2 0.03 -0.03 0.19 -0.04 2.09 2.24 1qyoA1 GLU 17 HB3 0.02 0.01 0.07 -0.04 1.99 2.05 1qyoA1 GLU 17 HG2 0.04 -0.05 -0.31 -0.04 2.34 1.98 1qyoA1 GLU 17 HG3 0.02 -0.01 -0.02 -0.04 2.34 2.28 1qyoA1 LEU 18 H 0.06 0.71 0.39 -0.55 8.37 8.98 1qyoA1 LEU 18 HA -0.03 0.32 1.12 -0.75 4.35 5.01 1qyoA1 LEU 18 HB2 0.02 0.02 -0.14 -0.04 1.64 1.49 1qyoA1 LEU 18 HB3 0.02 -0.11 0.07 -0.04 1.64 1.58 1qyoA1 LEU 18 HG -0.12 0.08 -0.24 -0.04 1.64 1.32 1qyoA1 LEU 18 HD13 -0.02 -0.01 -0.23 -0.04 0.93 0.64 1qyoA1 LEU 18 HD23 -0.24 -0.02 -0.41 -0.04 0.89 0.18 1qyoA1 ASP 19 H -0.10 0.70 0.37 -0.55 8.40 8.82 1qyoA1 ASP 19 HA -0.17 0.13 0.95 -0.75 4.63 4.79 1qyoA1 ASP 19 HB2 -0.06 0.04 0.13 -0.04 2.71 2.77 1qyoA1 ASP 19 HB3 -0.09 -0.05 0.24 -0.04 2.70 2.75 1qyoA1 GLY 20 H -0.55 0.79 0.41 -0.55 8.43 8.54 1qyoA1 GLY 20 HA2 -0.37 0.34 1.16 -0.51 4.01 4.63 1qyoA1 GLY 20 HA3 -1.16 -0.07 0.28 -0.51 4.01 2.55 1qyoA1 ASP 21 H -0.15 0.48 0.23 -0.55 8.40 8.42 1qyoA1 ASP 21 HA 0.07 0.31 0.62 -0.75 4.63 4.87 1qyoA1 ASP 21 HB2 -0.03 0.08 -0.09 -0.04 2.71 2.63 1qyoA1 ASP 21 HB3 -0.01 -0.00 0.17 -0.04 2.70 2.82 1qyoA1 VAL 22 H 0.23 0.66 0.13 -0.55 8.24 8.71 1qyoA1 VAL 22 HA 0.17 0.17 1.02 -0.75 4.13 4.74 1qyoA1 VAL 22 HB 0.03 0.08 0.06 -0.04 2.12 2.25 1qyoA1 VAL 22 HG13 -0.24 -0.01 -0.18 -0.04 0.97 0.50 1qyoA1 VAL 22 HG23 0.10 -0.01 -0.20 -0.04 0.95 0.79 1qyoA1 ASN 23 H 0.16 0.60 0.21 -0.55 8.53 8.96 1qyoA1 ASN 23 HA 0.09 0.01 0.38 -0.75 4.76 4.49 1qyoA1 ASN 23 HB2 0.17 0.10 -0.31 -0.04 2.88 2.81 1qyoA1 ASN 23 HB3 0.08 0.06 0.24 -0.04 2.79 3.13 1qyoA1 ASN 23 HD21 0.15 0.30 0.09 -0.04 7.03 7.52 1qyoA1 ASN 23 HD22 0.11 0.04 -0.00 -0.04 7.74 7.85 1qyoA1 GLY 24 H 0.04 0.06 -0.36 -0.55 8.43 7.62 1qyoA1 GLY 24 HA2 -0.02 -0.00 0.25 -0.51 4.01 3.73 1qyoA1 GLY 24 HA3 -0.10 0.19 0.66 -0.51 4.01 4.25 1qyoA1 HIS 25 H 0.06 0.43 -0.39 -0.55 8.41 7.96 1qyoA1 HIS 25 HA 0.03 0.11 0.65 -0.75 4.63 4.67 1qyoA1 HIS 25 HB2 0.00 0.04 0.20 -0.04 3.26 3.46 1qyoA1 HIS 25 HB3 -0.01 0.02 -0.01 -0.04 3.20 3.16 1qyoA1 HIS 25 HD2 -0.04 0.04 0.03 -0.04 6.97 6.96 1qyoA1 HIS 25 HE1 -0.01 -0.02 0.00 -0.04 7.75 7.68 1qyoA1 LYS 26 H 0.11 0.22 0.20 -0.55 8.42 8.39 1qyoA1 LYS 26 HA 0.09 0.25 0.91 -0.75 4.32 4.81 1qyoA1 LYS 26 HB2 0.04 -0.01 0.18 -0.04 1.87 2.04 1qyoA1 LYS 26 HB3 0.01 0.02 0.08 -0.04 1.79 1.86 1qyoA1 LYS 26 HG2 0.01 -0.01 -0.03 -0.04 1.46 1.39 1qyoA1 LYS 26 HG3 0.02 0.09 -0.04 -0.04 1.46 1.49 1qyoA1 LYS 26 HD2 0.01 0.00 0.03 -0.04 1.69 1.69 1qyoA1 LYS 26 HD3 -0.01 0.00 0.01 -0.04 1.68 1.64 1qyoA1 LYS 26 HE2 -0.00 0.02 0.01 -0.04 2.99 2.98 1qyoA1 LYS 26 HE3 -0.00 -0.01 0.00 -0.04 2.99 2.93 1qyoA1 PHE 27 H -0.14 0.63 0.34 -0.55 8.34 8.62 1qyoA1 PHE 27 HA -0.02 0.13 0.67 -0.75 4.62 4.66 1qyoA1 PHE 27 HB2 -0.07 -0.05 -0.01 -0.04 3.15 2.97 1qyoA1 PHE 27 HB3 -0.06 0.13 -0.24 -0.04 3.06 2.85 1qyoA1 PHE 27 HD2 -0.10 0.10 -0.33 -0.04 7.28 6.91 1qyoA1 PHE 27 HE2 -0.18 -0.03 -0.26 -0.04 7.38 6.87 1qyoA1 PHE 27 HZ -0.30 -0.01 -0.23 -0.04 7.32 6.74 1qyoA1 SER 28 H 0.15 0.15 0.20 -0.55 8.46 8.42 1qyoA1 SER 28 HA -0.09 0.34 1.05 -0.75 4.49 5.04 1qyoA1 SER 28 HB2 0.05 -0.11 0.07 -0.04 3.95 3.92 1qyoA1 SER 28 HB3 0.02 0.09 0.10 -0.04 3.93 4.10 1qyoA1 VAL 29 H 0.05 0.59 0.35 -0.55 8.24 8.68 1qyoA1 VAL 29 HA 0.25 0.26 1.07 -0.75 4.13 4.96 1qyoA1 VAL 29 HB 0.16 -0.05 0.01 -0.04 2.12 2.20 1qyoA1 VAL 29 HG13 0.47 0.01 -0.27 -0.04 0.97 1.13 1qyoA1 VAL 29 HG23 0.23 -0.01 -0.27 -0.04 0.95 0.86 1qyoA1 SER 30 H 0.22 0.67 0.40 -0.55 8.46 9.21 1qyoA1 SER 30 HA 0.13 0.29 1.15 -0.75 4.49 5.31 1qyoA1 SER 30 HB2 0.10 -0.03 0.20 -0.04 3.95 4.18 1qyoA1 SER 30 HB3 0.07 0.05 0.08 -0.04 3.93 4.09 1qyoA1 GLY 31 H 0.14 0.89 0.46 -0.55 8.43 9.37 1qyoA1 GLY 31 HA2 -0.08 0.35 1.20 -0.51 4.01 4.97 1qyoA1 GLY 31 HA3 0.05 -0.05 0.29 -0.51 4.01 3.79 1qyoA1 GLU 32 H -0.26 0.57 0.40 -0.55 8.60 8.77 1qyoA1 GLU 32 HA -0.10 0.32 1.01 -0.75 4.29 4.77 1qyoA1 GLU 32 HB2 -0.10 -0.03 0.13 -0.04 2.09 2.06 1qyoA1 GLU 32 HB3 -0.08 0.01 0.10 -0.04 1.99 1.98 1qyoA1 GLU 32 HG2 -0.04 0.08 0.12 -0.04 2.34 2.46 1qyoA1 GLU 32 HG3 -0.04 -0.05 -0.28 -0.04 2.34 1.92 1qyoA1 GLY 33 H -0.11 0.50 0.41 -0.55 8.43 8.68 1qyoA1 GLY 33 HA2 -0.13 -0.02 0.45 -0.51 4.01 3.80 1qyoA1 GLY 33 HA3 -0.18 0.26 0.84 -0.51 4.01 4.42 1qyoA1 GLU 34 H -0.17 0.59 0.43 -0.55 8.60 8.90 1qyoA1 GLU 34 HA -0.18 0.20 0.91 -0.75 4.29 4.47 1qyoA1 GLU 34 HB2 -0.09 0.01 0.01 -0.04 2.09 1.99 1qyoA1 GLU 34 HB3 -0.08 0.02 -0.11 -0.04 1.99 1.79 1qyoA1 GLU 34 HG2 -0.10 -0.05 0.00 -0.04 2.34 2.15 1qyoA1 GLU 34 HG3 -0.09 -0.01 -0.09 -0.04 2.34 2.11 1qyoA1 GLY 35 H -0.28 0.59 0.36 -0.55 8.43 8.55 1qyoA1 GLY 35 HA2 -0.35 0.30 1.01 -0.51 4.01 4.45 1qyoA1 GLY 35 HA3 -1.28 0.02 0.36 -0.51 4.01 2.60 1qyoA1 ASP 36 H 0.01 0.74 0.17 -0.55 8.40 8.77 1qyoA1 ASP 36 HA 0.19 0.30 0.83 -0.75 4.63 5.20 1qyoA1 ASP 36 HB2 0.12 -0.00 -0.11 -0.04 2.71 2.67 1qyoA1 ASP 36 HB3 0.27 -0.08 0.18 -0.04 2.70 3.03 1qyoA1 ALA 37 H 0.39 0.37 0.06 -0.55 8.40 8.67 1qyoA1 ALA 37 HA 0.20 0.23 0.34 -0.75 4.34 4.36 1qyoA1 ALA 37 HB3 0.17 0.10 0.08 -0.04 1.41 1.71 1qyoA1 THR 38 H -0.01 0.16 -0.30 -0.55 8.28 7.58 1qyoA1 THR 38 HA -0.14 0.07 0.34 -0.75 4.39 3.91 1qyoA1 THR 38 HB -0.69 -0.05 -0.01 -0.04 4.32 3.53 1qyoA1 THR 38 HG23 -0.49 -0.01 0.00 -0.04 1.22 0.68 1qyoA1 TYR 39 H -0.02 0.34 -0.32 -0.55 8.29 7.74 1qyoA1 TYR 39 HA 0.09 0.17 0.83 -0.75 4.56 4.90 1qyoA1 TYR 39 HB2 0.13 0.00 0.03 -0.04 3.06 3.19 1qyoA1 TYR 39 HB3 0.16 -0.02 0.11 -0.04 2.98 3.20 1qyoA1 TYR 39 HD2 0.06 0.02 -0.04 -0.04 7.15 7.16 1qyoA1 TYR 39 HE2 0.04 -0.00 -0.05 -0.04 6.85 6.80 1qyoA1 GLY 40 H 0.11 0.24 -0.23 -0.55 8.43 8.01 1qyoA1 GLY 40 HA2 0.12 0.37 0.39 -0.51 4.01 4.38 1qyoA1 GLY 40 HA3 0.13 0.04 0.52 -0.51 4.01 4.19 1qyoA1 LYS 41 H 0.14 0.29 -0.19 -0.55 8.42 8.10 1qyoA1 LYS 41 HA -0.44 0.28 0.84 -0.75 4.32 4.24 1qyoA1 LYS 41 HB2 0.15 0.07 -0.08 -0.04 1.87 1.96 1qyoA1 LYS 41 HB3 0.06 -0.09 0.07 -0.04 1.79 1.78 1qyoA1 LYS 41 HG2 -0.21 -0.03 -0.34 -0.04 1.46 0.84 1qyoA1 LYS 41 HG3 -0.63 0.04 -0.08 -0.04 1.46 0.75 1qyoA1 LYS 41 HD2 0.15 0.02 -0.06 -0.04 1.69 1.76 1qyoA1 LYS 41 HD3 0.02 -0.05 -0.08 -0.04 1.68 1.52 1qyoA1 LYS 41 HE2 -0.06 -0.02 -0.11 -0.04 2.99 2.77 1qyoA1 LYS 41 HE3 0.02 0.01 -0.08 -0.04 2.99 2.91 1qyoA1 LEU 42 H -0.37 0.63 0.37 -0.55 8.37 8.46 1qyoA1 LEU 42 HA -0.24 0.20 0.96 -0.75 4.35 4.52 1qyoA1 LEU 42 HB2 -0.14 -0.04 0.14 -0.04 1.64 1.56 1qyoA1 LEU 42 HB3 -0.12 -0.03 -0.08 -0.04 1.64 1.37 1qyoA1 LEU 42 HG -0.04 0.03 -0.35 -0.04 1.64 1.24 1qyoA1 LEU 42 HD13 0.01 -0.02 -0.21 -0.04 0.93 0.67 1qyoA1 LEU 42 HD23 -0.20 0.02 -0.08 -0.04 0.89 0.58 1qyoA1 THR 43 H -0.20 0.73 0.27 -0.55 8.28 8.52 1qyoA1 THR 43 HA -0.15 0.24 1.01 -0.75 4.39 4.75 1qyoA1 THR 43 HB -0.11 -0.01 0.09 -0.04 4.32 4.25 1qyoA1 THR 43 HG23 -0.12 -0.01 -0.12 -0.04 1.22 0.92 1qyoA1 LEU 44 H -0.15 0.72 0.28 -0.55 8.37 8.67 1qyoA1 LEU 44 HA -0.29 0.25 0.97 -0.75 4.35 4.52 1qyoA1 LEU 44 HB2 -0.20 -0.05 -0.07 -0.04 1.64 1.28 1qyoA1 LEU 44 HB3 -0.90 -0.01 -0.17 -0.04 1.64 0.52 1qyoA1 LEU 44 HG -0.18 -0.03 -0.52 -0.04 1.64 0.87 1qyoA1 LEU 44 HD13 0.12 0.01 -0.22 -0.04 0.93 0.80 1qyoA1 LEU 44 HD23 -0.20 -0.00 -0.36 -0.04 0.89 0.29 1qyoA1 LYS 45 H -0.41 0.72 0.37 -0.55 8.42 8.55 1qyoA1 LYS 45 HA -0.24 0.20 1.12 -0.75 4.32 4.65 1qyoA1 LYS 45 HB2 -0.14 -0.03 0.02 -0.04 1.87 1.68 1qyoA1 LYS 45 HB3 -0.17 0.03 0.21 -0.04 1.79 1.82 1qyoA1 LYS 45 HG2 -0.09 0.05 -0.27 -0.04 1.46 1.11 1qyoA1 LYS 45 HG3 -0.05 -0.04 -0.05 -0.04 1.46 1.29 1qyoA1 LYS 45 HD2 -0.09 -0.03 -0.04 -0.04 1.69 1.49 1qyoA1 LYS 45 HD3 -0.10 0.01 -0.04 -0.04 1.68 1.51 1qyoA1 LYS 45 HE2 -0.12 0.03 -0.12 -0.04 2.99 2.74 1qyoA1 LYS 45 HE3 -0.20 -0.04 -0.07 -0.04 2.99 2.65 1qyoA1 PHE 46 H -0.10 0.75 0.36 -0.55 8.34 8.79 1qyoA1 PHE 46 HA 0.02 0.29 1.04 -0.75 4.62 5.22 1qyoA1 PHE 46 HB2 -0.27 -0.04 0.04 -0.04 3.15 2.84 1qyoA1 PHE 46 HB3 0.19 -0.01 -0.12 -0.04 3.06 3.08 1qyoA1 PHE 46 HD2 -0.00 0.06 -0.21 -0.04 7.28 7.09 1qyoA1 PHE 46 HE2 0.01 0.03 -0.23 -0.04 7.38 7.15 1qyoA1 PHE 46 HZ 0.01 0.09 -0.43 -0.04 7.32 6.95 1qyoA1 ILE 47 H 0.24 0.69 0.40 -0.55 8.25 9.03 1qyoA1 ILE 47 HA 0.22 0.23 1.02 -0.75 4.18 4.88 1qyoA1 ILE 47 HB 0.11 -0.00 0.12 -0.04 1.89 2.08 1qyoA1 ILE 47 HG12 0.02 -0.00 -0.11 -0.04 1.49 1.36 1qyoA1 ILE 47 HG13 0.03 -0.05 -0.53 -0.04 1.21 0.62 1qyoA1 ILE 47 HG23 0.11 -0.00 -0.23 -0.04 0.93 0.77 1qyoA1 ILE 47 HD13 -0.01 0.00 -0.07 -0.04 0.88 0.76 1qyoA1 CYS 48 H 0.45 0.75 0.30 -0.55 8.50 9.45 1qyoA1 CYS 48 HA 0.29 0.17 0.91 -0.75 4.58 5.19 1qyoA1 CYS 48 HB2 0.26 -0.07 0.07 -0.04 2.97 3.20 1qyoA1 CYS 48 HB3 0.25 0.14 0.32 -0.04 2.97 3.64 1qyoA1 THR 49 H 0.15 0.37 0.23 -0.55 8.28 8.48 1qyoA1 THR 49 HA 0.09 0.12 0.55 -0.75 4.39 4.40 1qyoA1 THR 49 HB 0.06 0.01 0.09 -0.04 4.32 4.44 1qyoA1 THR 49 HG23 0.09 0.02 -0.01 -0.04 1.22 1.27 1qyoA1 THR 50 H 0.10 0.10 -0.13 -0.55 8.28 7.80 1qyoA1 THR 50 HA 0.05 0.19 0.76 -0.75 4.39 4.64 1qyoA1 THR 50 HB 0.07 0.11 0.15 -0.04 4.32 4.60 1qyoA1 THR 50 HG23 0.05 -0.00 -0.03 -0.04 1.22 1.20 1qyoA1 GLY 51 H 0.08 0.26 -0.27 -0.55 8.43 7.95 1qyoA1 GLY 51 HA2 0.04 0.02 0.25 -0.51 4.01 3.81 1qyoA1 GLY 51 HA3 0.03 0.16 0.89 -0.51 4.01 4.59 1qyoA1 LYS 52 H -0.00 0.16 0.12 -0.55 8.42 8.14 1qyoA1 LYS 52 HA 0.00 0.05 0.70 -0.75 4.32 4.32 1qyoA1 LYS 52 HB2 -0.06 0.01 0.07 -0.04 1.87 1.85 1qyoA1 LYS 52 HB3 -0.10 0.10 -0.01 -0.04 1.79 1.74 1qyoA1 LYS 52 HG2 -0.01 -0.06 0.02 -0.04 1.46 1.37 1qyoA1 LYS 52 HG3 -0.04 0.03 0.02 -0.04 1.46 1.43 1qyoA1 LYS 52 HD2 0.02 -0.03 0.06 -0.04 1.69 1.69 1qyoA1 LYS 52 HD3 -0.00 0.02 0.01 -0.04 1.68 1.66 1qyoA1 LYS 52 HE2 -0.06 0.01 0.01 -0.04 2.99 2.90 1qyoA1 LYS 52 HE3 -0.09 0.05 0.03 -0.04 2.99 2.94 1qyoA1 LEU 53 H -0.12 0.10 0.15 -0.55 8.37 7.95 1qyoA1 LEU 53 HA -0.39 0.08 0.48 -0.75 4.35 3.76 1qyoA1 LEU 53 HB2 -0.62 -0.03 0.08 -0.04 1.64 1.03 1qyoA1 LEU 53 HB3 -0.67 0.07 0.10 -0.04 1.64 1.10 1qyoA1 LEU 53 HG -0.91 -0.10 -0.11 -0.04 1.64 0.48 1qyoA1 LEU 53 HD13 -0.62 -0.01 -0.14 -0.04 0.93 0.12 1qyoA1 LEU 53 HD23 -1.81 0.05 -0.23 -0.04 0.89 -1.13 1qyoA1 PRO 54 HA -0.20 0.15 0.47 -0.51 4.44 4.34 1qyoA1 PRO 54 HB2 -0.52 0.00 0.01 -0.04 2.28 1.74 1qyoA1 PRO 54 HB3 -0.37 0.05 0.03 -0.04 2.02 1.68 1qyoA1 PRO 54 HG2 -0.88 -0.04 -0.14 -0.04 2.03 0.93 1qyoA1 PRO 54 HG3 -0.26 0.05 -0.16 -0.04 2.03 1.62 1qyoA1 PRO 54 HD2 -0.90 -0.02 0.10 -0.04 3.68 2.83 1qyoA1 PRO 54 HD3 -0.28 0.32 0.11 -0.04 3.65 3.76 1qyoA1 VAL 55 H -0.57 0.09 -0.46 -0.55 8.24 6.75 1qyoA1 VAL 55 HA -0.56 0.25 0.59 -0.75 4.13 3.66 1qyoA1 VAL 55 HB -0.30 0.02 -0.08 -0.04 2.12 1.71 1qyoA1 VAL 55 HG13 -0.42 -0.02 -0.28 -0.04 0.97 0.20 1qyoA1 VAL 55 HG23 -0.59 -0.01 -0.28 -0.04 0.95 0.03 1qyoA1 PRO 56 HA -0.01 0.13 0.54 -0.51 4.44 4.59 1qyoA1 PRO 56 HB2 -0.09 -0.15 0.00 -0.04 2.28 2.01 1qyoA1 PRO 56 HB3 0.03 0.15 0.06 -0.04 2.02 2.22 1qyoA1 PRO 56 HG2 -0.20 -0.00 0.15 -0.04 2.03 1.95 1qyoA1 PRO 56 HG3 -0.20 0.10 0.11 -0.04 2.03 1.99 1qyoA1 PRO 56 HD2 -0.31 -0.05 0.16 -0.04 3.68 3.44 1qyoA1 PRO 56 HD3 -0.52 0.41 0.21 -0.04 3.65 3.71 1qyoA1 TRP 57 H 0.21 0.20 0.11 -0.55 7.97 7.94 1qyoA1 TRP 57 HA 0.04 0.04 0.23 -0.75 4.62 4.18 1qyoA1 TRP 57 HB2 0.31 0.05 0.08 -0.04 3.23 3.63 1qyoA1 TRP 57 HB3 0.18 -0.03 -0.09 -0.04 3.23 3.25 1qyoA1 TRP 57 HD1 -0.01 0.02 0.04 -0.04 7.22 7.23 1qyoA1 TRP 57 HE1 -0.03 -0.07 -0.07 -0.04 10.20 10.00 1qyoA1 TRP 57 HE3 0.01 -0.07 -0.15 -0.04 7.59 7.34 1qyoA1 TRP 57 HZ2 0.07 0.11 -0.32 -0.04 7.44 7.26 1qyoA1 TRP 57 HZ3 0.01 -0.03 -0.23 -0.04 7.13 6.84 1qyoA1 TRP 57 HH2 0.14 -0.03 -0.41 -0.04 7.19 6.84 1qyoA1 PRO 58 HA 0.30 0.04 0.33 -0.51 4.44 4.59 1qyoA1 PRO 58 HB2 0.03 -0.02 -0.03 -0.04 2.28 2.22 1qyoA1 PRO 58 HB3 0.37 0.11 0.11 -0.04 2.02 2.57 1qyoA1 PRO 58 HG2 0.17 0.37 0.09 -0.04 2.03 2.62 1qyoA1 PRO 58 HG3 0.13 0.01 0.06 -0.04 2.03 2.18 1qyoA1 PRO 58 HD2 0.18 0.06 -0.15 -0.04 3.68 3.73 1qyoA1 PRO 58 HD3 0.45 0.07 0.04 -0.04 3.65 4.16 1qyoA1 THR 59 H 0.04 0.39 -0.45 -0.55 8.28 7.71 1qyoA1 THR 59 HA 0.28 0.05 0.24 -0.75 4.39 4.20 1qyoA1 THR 59 HB 0.35 -0.05 -0.02 -0.04 4.32 4.56 1qyoA1 THR 59 HG23 -0.26 -0.02 -0.06 -0.04 1.22 0.85 1qyoA1 LEU 60 H 0.20 0.48 -0.48 -0.55 8.37 8.03 1qyoA1 LEU 60 HA 0.21 0.15 0.71 -0.75 4.35 4.66 1qyoA1 LEU 60 HB2 0.15 0.16 -0.09 -0.04 1.64 1.82 1qyoA1 LEU 60 HB3 0.05 -0.08 -0.05 -0.04 1.64 1.53 1qyoA1 LEU 60 HG -0.08 0.09 -0.28 -0.04 1.64 1.33 1qyoA1 LEU 60 HD13 -0.12 -0.00 -0.22 -0.04 0.93 0.55 1qyoA1 LEU 60 HD23 -0.04 0.01 -0.28 -0.04 0.89 0.54 1qyoA1 VAL 61 H 0.23 0.44 -0.27 -0.55 8.24 8.10 1qyoA1 VAL 61 HA -0.02 0.03 0.22 -0.75 4.13 3.60 1qyoA1 VAL 61 HB -0.01 0.10 0.03 -0.04 2.12 2.20 1qyoA1 VAL 61 HG13 -0.35 -0.01 -0.24 -0.04 0.97 0.33 1qyoA1 VAL 61 HG23 -0.03 0.03 -0.08 -0.04 0.95 0.83 1qyoA1 THR 62 H 0.27 0.24 -0.28 -0.55 8.28 7.96 1qyoA1 THR 62 HA 0.18 0.02 0.21 -0.75 4.39 4.05 1qyoA1 THR 62 HB 0.40 0.07 -0.15 -0.04 4.32 4.60 1qyoA1 THR 62 HG23 0.19 0.01 -0.13 -0.04 1.22 1.26 1qyoA1 THR 63 H 0.17 0.15 -0.62 -0.55 8.28 7.44 1qyoA1 THR 63 HA 0.14 0.15 0.32 -0.75 4.39 4.24 1qyoA1 THR 63 HB 0.08 0.08 -0.05 -0.04 4.32 4.39 1qyoA1 THR 63 HG23 0.04 0.00 -0.24 -0.04 1.22 0.98 1qyoA1 LEU 64 H -0.00 0.50 -0.14 -0.55 8.37 8.18 1qyoA1 LEU 64 HA -0.02 0.12 0.36 -0.75 4.35 4.05 1qyoA1 LEU 64 HB2 -0.42 0.01 -0.07 -0.04 1.64 1.12 1qyoA1 LEU 64 HB3 -1.27 -0.02 -0.21 -0.04 1.64 0.10 1qyoA1 LEU 64 HG -0.11 0.02 -0.15 -0.04 1.64 1.37 1qyoA1 LEU 64 HD13 -0.36 -0.02 -0.24 -0.04 0.93 0.27 1qyoA1 LEU 64 HD23 -0.07 -0.00 -0.23 -0.04 0.89 0.54 1qyoA1 GLY 65 H 0.00 0.66 0.02 -0.55 8.43 8.56 1qyoA1 GLY 65 HA2 0.17 0.16 0.56 -0.51 4.01 4.39 1qyoA1 GLY 65 HA3 0.09 0.02 0.14 -0.51 4.01 3.74 1qyoA1 GLY 66 H 0.09 0.29 -0.16 -0.55 8.43 8.11 1qyoA1 GLY 66 HA2 0.05 0.04 0.20 -0.51 4.01 3.80 1qyoA1 GLY 66 HA3 0.13 0.01 0.19 -0.51 4.01 3.83 1qyoA1 GLY 67 H 0.11 0.06 -1.29 -0.55 8.43 6.76 1qyoA1 GLY 67 HA2 0.16 0.10 0.53 -0.51 4.01 4.29 1qyoA1 GLY 67 HA3 0.12 0.20 0.05 -0.51 4.01 3.87 1qyoA1 VAL 68 H 0.11 0.36 -0.44 -0.55 8.24 7.72 1qyoA1 VAL 68 HA 0.14 0.19 0.68 -0.75 4.13 4.38 1qyoA1 VAL 68 HB 0.42 -0.05 -0.01 -0.04 2.12 2.44 1qyoA1 VAL 68 HG13 0.13 0.02 -0.30 -0.04 0.97 0.77 1qyoA1 VAL 68 HG23 0.15 0.01 -0.07 -0.04 0.95 1.00 1qyoA1 GLN 69 H -0.03 0.32 -0.49 -0.55 8.47 7.72 1qyoA1 GLN 69 HA -0.18 0.10 0.16 -0.75 4.36 3.69 1qyoA1 GLN 69 HB2 -1.02 0.05 -0.11 -0.04 2.15 1.03 1qyoA1 GLN 69 HB3 -1.04 -0.03 -0.01 -0.04 2.02 0.90 1qyoA1 GLN 69 HG2 -0.19 -0.05 -0.14 -0.04 2.40 1.98 1qyoA1 GLN 69 HG3 -0.09 0.06 -0.27 -0.04 2.39 2.04 1qyoA1 GLN 69 HE21 -0.06 -0.04 -0.12 -0.04 6.97 6.71 1qyoA1 GLN 69 HE22 -0.13 -0.06 -0.11 -0.04 7.69 7.35 1qyoA1 CYS 70 H -0.08 0.12 -0.88 -0.55 8.50 7.11 1qyoA1 CYS 70 HA -0.23 -0.03 0.24 -0.75 4.58 3.81 1qyoA1 CYS 70 HB2 -0.78 0.04 -0.14 -0.04 2.97 2.04 1qyoA1 CYS 70 HB3 0.05 0.02 -0.24 -0.04 2.97 2.76 1qyoA1 PHE 71 H -0.03 0.31 -0.51 -0.55 8.34 7.57 1qyoA1 PHE 71 HA -0.02 0.16 0.63 -0.75 4.62 4.63 1qyoA1 PHE 71 HB2 -0.01 0.13 -0.10 -0.04 3.15 3.14 1qyoA1 PHE 71 HB3 0.02 -0.06 -0.10 -0.04 3.06 2.88 1qyoA1 PHE 71 HD2 0.12 0.02 -0.13 -0.04 7.28 7.25 1qyoA1 PHE 71 HE2 0.13 0.04 -0.07 -0.04 7.38 7.44 1qyoA1 PHE 71 HZ 0.03 0.04 -0.09 -0.04 7.32 7.26 1qyoA1 SER 72 H -0.05 0.27 -0.48 -0.55 8.46 7.65 1qyoA1 SER 72 HA 0.03 0.13 0.42 -0.75 4.49 4.31 1qyoA1 SER 72 HB2 0.21 -0.02 -0.09 -0.04 3.95 4.02 1qyoA1 SER 72 HB3 -0.04 -0.06 -0.22 -0.04 3.93 3.58 1qyoA1 ARG 73 H 0.02 0.66 0.36 -0.55 8.46 8.94 1qyoA1 ARG 73 HA 0.06 0.27 0.81 -0.75 4.34 4.73 1qyoA1 ARG 73 HB2 0.06 0.00 -0.03 -0.04 1.90 1.89 1qyoA1 ARG 73 HB3 0.01 -0.11 0.20 -0.04 1.80 1.86 1qyoA1 ARG 73 HG2 -0.01 -0.12 -0.39 -0.04 1.67 1.11 1qyoA1 ARG 73 HG3 -0.00 0.13 -0.05 -0.04 1.67 1.71 1qyoA1 ARG 73 HD2 0.00 0.02 -0.00 -0.04 3.22 3.19 1qyoA1 ARG 73 HD3 0.05 -0.00 -0.11 -0.04 3.22 3.12 1qyoA1 TYR 74 H 0.17 0.30 0.05 -0.55 8.29 8.27 1qyoA1 TYR 74 HA -0.07 0.10 0.78 -0.75 4.56 4.61 1qyoA1 TYR 74 HB2 -0.05 0.03 0.05 -0.04 3.06 3.05 1qyoA1 TYR 74 HB3 -0.08 0.02 -0.21 -0.04 2.98 2.66 1qyoA1 TYR 74 HD2 -0.06 0.15 -0.29 -0.04 7.15 6.91 1qyoA1 TYR 74 HE2 -0.07 0.05 -0.19 -0.04 6.85 6.60 1qyoA1 PRO 75 HA -0.04 0.10 0.43 -0.51 4.44 4.42 1qyoA1 PRO 75 HB2 -0.49 -0.12 -0.00 -0.04 2.28 1.63 1qyoA1 PRO 75 HB3 -0.02 0.01 0.10 -0.04 2.02 2.07 1qyoA1 PRO 75 HG2 -0.12 0.09 0.10 -0.04 2.03 2.05 1qyoA1 PRO 75 HG3 -0.07 0.07 0.05 -0.04 2.03 2.05 1qyoA1 PRO 75 HD2 -0.24 0.01 0.12 -0.04 3.68 3.53 1qyoA1 PRO 75 HD3 -0.20 0.34 0.26 -0.04 3.65 4.01 1qyoA1 ASP 76 H 0.00 0.17 0.16 -0.55 8.40 8.18 1qyoA1 ASP 76 HA -0.01 0.15 0.41 -0.75 4.63 4.43 1qyoA1 ASP 76 HB2 0.02 0.07 0.16 -0.04 2.71 2.92 1qyoA1 ASP 76 HB3 0.05 -0.05 0.13 -0.04 2.70 2.78 1qyoA1 HIS 77 H 0.09 0.07 -0.22 -0.55 8.41 7.81 1qyoA1 HIS 77 HA 0.01 0.11 0.36 -0.75 4.63 4.35 1qyoA1 HIS 77 HB2 0.02 0.02 0.09 -0.04 3.26 3.35 1qyoA1 HIS 77 HB3 -0.04 -0.03 0.06 -0.04 3.20 3.14 1qyoA1 HIS 77 HD2 0.07 0.08 -0.27 -0.04 6.97 6.80 1qyoA1 HIS 77 HE1 -0.20 0.03 -0.01 -0.04 7.75 7.53 1qyoA1 MET 78 H -0.28 0.46 -0.59 -0.55 8.47 7.50 1qyoA1 MET 78 HA 0.12 0.17 0.79 -0.75 4.52 4.85 1qyoA1 MET 78 HB2 -0.25 0.11 -0.06 -0.04 2.15 1.91 1qyoA1 MET 78 HB3 0.03 -0.03 0.01 -0.04 2.03 2.00 1qyoA1 MET 78 HG2 -0.09 0.03 -0.10 -0.04 2.63 2.43 1qyoA1 MET 78 HG3 -0.69 -0.06 -0.23 -0.04 2.56 1.53 1qyoA1 MET 78 HE3 -0.25 0.03 -0.11 -0.04 2.10 1.73 1qyoA1 LYS 79 H -0.03 0.41 -0.18 -0.55 8.42 8.06 1qyoA1 LYS 79 HA -0.04 0.04 0.31 -0.75 4.32 3.88 1qyoA1 LYS 79 HB2 -0.03 0.13 0.13 -0.04 1.87 2.05 1qyoA1 LYS 79 HB3 -0.06 0.03 0.03 -0.04 1.79 1.74 1qyoA1 LYS 79 HG2 -0.01 -0.02 -0.02 -0.04 1.46 1.37 1qyoA1 LYS 79 HG3 -0.00 0.08 -0.18 -0.04 1.46 1.32 1qyoA1 LYS 79 HD2 -0.01 -0.03 0.04 -0.04 1.69 1.64 1qyoA1 LYS 79 HD3 -0.02 0.01 -0.00 -0.04 1.68 1.62 1qyoA1 LYS 79 HE2 0.00 0.03 -0.02 -0.04 2.99 2.96 1qyoA1 LYS 79 HE3 -0.00 -0.03 -0.05 -0.04 2.99 2.87 1qyoA1 GLN 80 H -0.15 0.14 -0.41 -0.55 8.47 7.51 1qyoA1 GLN 80 HA -0.17 0.15 0.37 -0.75 4.36 3.96 1qyoA1 GLN 80 HB2 -0.21 0.02 0.08 -0.04 2.15 1.99 1qyoA1 GLN 80 HB3 -0.15 0.00 0.01 -0.04 2.02 1.84 1qyoA1 GLN 80 HG2 -1.04 0.03 -0.26 -0.04 2.40 1.09 1qyoA1 GLN 80 HG3 -0.30 -0.01 -0.06 -0.04 2.39 1.98 1qyoA1 GLN 80 HE21 0.04 0.08 0.02 -0.04 6.97 7.07 1qyoA1 GLN 80 HE22 -0.02 -0.04 -0.01 -0.04 7.69 7.57 1qyoA1 HIS 81 H -0.14 0.42 -0.55 -0.55 8.41 7.60 1qyoA1 HIS 81 HA -0.07 0.15 0.60 -0.75 4.63 4.55 1qyoA1 HIS 81 HB2 -0.12 0.19 0.03 -0.04 3.26 3.32 1qyoA1 HIS 81 HB3 -0.23 -0.03 0.10 -0.04 3.20 3.00 1qyoA1 HIS 81 HD2 -0.06 -0.00 0.01 -0.04 6.97 6.87 1qyoA1 HIS 81 HE1 0.01 0.01 -0.03 -0.04 7.75 7.70 1qyoA1 ASP 82 H -0.28 0.39 -0.31 -0.55 8.40 7.65 1qyoA1 ASP 82 HA -0.82 0.07 0.59 -0.75 4.63 3.71 1qyoA1 ASP 82 HB2 -0.80 0.04 0.04 -0.04 2.71 1.95 1qyoA1 ASP 82 HB3 -0.37 0.08 0.18 -0.04 2.70 2.55 1qyoA1 PHE 83 H -0.15 0.31 0.09 -0.55 8.34 8.04 1qyoA1 PHE 83 HA -0.20 0.11 0.39 -0.75 4.62 4.16 1qyoA1 PHE 83 HB2 -0.26 0.23 0.05 -0.04 3.15 3.13 1qyoA1 PHE 83 HB3 -0.65 -0.11 0.05 -0.04 3.06 2.31 1qyoA1 PHE 83 HD2 -0.59 0.05 -0.16 -0.04 7.28 6.54 1qyoA1 PHE 83 HE2 -0.29 0.11 -0.09 -0.04 7.38 7.07 1qyoA1 PHE 83 HZ -0.04 -0.01 -0.29 -0.04 7.32 6.94 1qyoA1 PHE 84 H -0.46 0.10 -0.11 -0.55 8.34 7.31 1qyoA1 PHE 84 HA -0.47 0.09 0.26 -0.75 4.62 3.74 1qyoA1 PHE 84 HB2 -0.18 0.02 -0.09 -0.04 3.15 2.86 1qyoA1 PHE 84 HB3 -0.07 -0.04 -0.27 -0.04 3.06 2.65 1qyoA1 PHE 84 HD2 -0.27 0.02 -0.13 -0.04 7.28 6.86 1qyoA1 PHE 84 HE2 0.07 0.03 -0.14 -0.04 7.38 7.31 1qyoA1 PHE 84 HZ 0.03 0.01 -0.15 -0.04 7.32 7.18 1qyoA1 LYS 85 H -0.17 0.12 -0.31 -0.55 8.42 7.50 1qyoA1 LYS 85 HA -0.19 0.11 0.32 -0.75 4.32 3.81 1qyoA1 LYS 85 HB2 -0.23 0.04 -0.04 -0.04 1.87 1.60 1qyoA1 LYS 85 HB3 -0.13 -0.02 -0.28 -0.04 1.79 1.32 1qyoA1 LYS 85 HG2 -1.46 0.07 -0.01 -0.04 1.46 0.02 1qyoA1 LYS 85 HG3 -0.46 -0.08 -0.00 -0.04 1.46 0.88 1qyoA1 LYS 85 HD2 -0.21 -0.04 -0.01 -0.04 1.69 1.39 1qyoA1 LYS 85 HD3 -0.20 -0.02 0.01 -0.04 1.68 1.43 1qyoA1 LYS 85 HE2 -0.09 -0.05 -0.01 -0.04 2.99 2.80 1qyoA1 LYS 85 HE3 -0.47 0.08 0.06 -0.04 2.99 2.62 1qyoA1 SER 86 H -0.23 0.28 -0.32 -0.55 8.46 7.65 1qyoA1 SER 86 HA -0.08 -0.13 0.38 -0.75 4.49 3.91 1qyoA1 SER 86 HB2 -0.10 -0.01 0.16 -0.04 3.95 3.96 1qyoA1 SER 86 HB3 -0.15 0.14 0.16 -0.04 3.93 4.05 1qyoA1 ALA 87 H -0.28 0.33 -0.37 -0.55 8.40 7.53 1qyoA1 ALA 87 HA -0.09 0.12 0.53 -0.75 4.34 4.14 1qyoA1 ALA 87 HB3 -0.21 0.05 -0.03 -0.04 1.41 1.18 1qyoA1 MET 88 H 0.05 0.36 -0.39 -0.55 8.47 7.94 1qyoA1 MET 88 HA 0.15 -0.11 0.46 -0.75 4.52 4.27 1qyoA1 MET 88 HB2 0.33 0.25 0.13 -0.04 2.15 2.83 1qyoA1 MET 88 HB3 0.44 -0.03 0.04 -0.04 2.03 2.45 1qyoA1 MET 88 HG2 0.21 0.14 -0.00 -0.04 2.63 2.94 1qyoA1 MET 88 HG3 0.61 -0.01 -0.06 -0.04 2.56 3.06 1qyoA1 MET 88 HE3 -0.10 0.02 -0.20 -0.04 2.10 1.78 1qyoA1 PRO 89 HA 0.29 0.03 0.40 -0.51 4.44 4.65 1qyoA1 PRO 89 HB2 0.02 0.05 0.07 -0.04 2.28 2.38 1qyoA1 PRO 89 HB3 -0.17 0.06 0.13 -0.04 2.02 1.99 1qyoA1 PRO 89 HG2 -0.00 -0.00 0.11 -0.04 2.03 2.09 1qyoA1 PRO 89 HG3 -0.06 0.03 0.10 -0.04 2.03 2.06 1qyoA1 PRO 89 HD2 -0.01 0.13 0.38 -0.04 3.68 4.14 1qyoA1 PRO 89 HD3 -0.06 0.10 0.16 -0.04 3.65 3.81 1qyoA1 GLU 90 H 0.05 0.21 0.07 -0.55 8.60 8.38 1qyoA1 GLU 90 HA 0.04 0.03 0.40 -0.75 4.29 4.01 1qyoA1 GLU 90 HB2 0.04 0.17 0.21 -0.04 2.09 2.46 1qyoA1 GLU 90 HB3 0.04 -0.04 0.09 -0.04 1.99 2.03 1qyoA1 GLU 90 HG2 0.02 -0.09 0.09 -0.04 2.34 2.32 1qyoA1 GLU 90 HG3 0.02 0.01 0.07 -0.04 2.34 2.40 1qyoA1 GLY 91 H 0.06 0.38 -0.02 -0.55 8.43 8.30 1qyoA1 GLY 91 HA2 -0.01 -0.03 0.23 -0.51 4.01 3.69 1qyoA1 GLY 91 HA3 -0.04 0.23 0.75 -0.51 4.01 4.44 1qyoA1 TYR 92 H -0.32 0.63 0.39 -0.55 8.29 8.44 1qyoA1 TYR 92 HA 0.10 0.13 0.90 -0.75 4.56 4.94 1qyoA1 TYR 92 HB2 0.25 0.04 -0.08 -0.04 3.06 3.23 1qyoA1 TYR 92 HB3 0.10 0.02 -0.20 -0.04 2.98 2.86 1qyoA1 TYR 92 HD2 0.07 0.04 -0.32 -0.04 7.15 6.89 1qyoA1 TYR 92 HE2 0.15 0.06 -0.10 -0.04 6.85 6.91 1qyoA1 VAL 93 H 0.25 0.72 0.35 -0.55 8.24 9.02 1qyoA1 VAL 93 HA 0.12 0.25 1.05 -0.75 4.13 4.79 1qyoA1 VAL 93 HB 0.11 -0.02 0.20 -0.04 2.12 2.37 1qyoA1 VAL 93 HG13 0.07 -0.01 -0.09 -0.04 0.97 0.90 1qyoA1 VAL 93 HG23 0.07 0.00 -0.02 -0.04 0.95 0.97 1qyoA1 GLN 94 H 0.17 0.74 0.39 -0.55 8.47 9.23 1qyoA1 GLN 94 HA 0.18 0.29 1.14 -0.75 4.36 5.22 1qyoA1 GLN 94 HB2 0.46 -0.02 -0.05 -0.04 2.15 2.51 1qyoA1 GLN 94 HB3 0.23 -0.04 0.13 -0.04 2.02 2.30 1qyoA1 GLN 94 HG2 0.17 -0.05 -0.28 -0.04 2.40 2.20 1qyoA1 GLN 94 HG3 0.19 0.02 -0.05 -0.04 2.39 2.51 1qyoA1 GLN 94 HE21 0.20 0.31 0.06 -0.04 6.97 7.50 1qyoA1 GLN 94 HE22 0.19 -0.09 -0.16 -0.04 7.69 7.59 1qyoA1 GLU 95 H 0.06 0.76 0.41 -0.55 8.60 9.28 1qyoA1 GLU 95 HA 0.05 0.31 1.09 -0.75 4.29 4.99 1qyoA1 GLU 95 HB2 -0.00 -0.04 0.16 -0.04 2.09 2.17 1qyoA1 GLU 95 HB3 0.01 0.01 0.11 -0.04 1.99 2.09 1qyoA1 GLU 95 HG2 0.04 0.03 0.11 -0.04 2.34 2.48 1qyoA1 GLU 95 HG3 0.05 -0.04 -0.23 -0.04 2.34 2.08 1qyoA1 ARG 96 H 0.04 0.49 0.37 -0.55 8.46 8.81 1qyoA1 ARG 96 HA -0.03 0.37 1.01 -0.75 4.34 4.94 1qyoA1 ARG 96 HB2 0.07 -0.09 -0.04 -0.04 1.90 1.79 1qyoA1 ARG 96 HB3 -0.01 -0.02 -0.08 -0.04 1.80 1.65 1qyoA1 ARG 96 HG2 0.08 0.10 -0.07 -0.04 1.67 1.74 1qyoA1 ARG 96 HG3 0.13 0.00 -0.31 -0.04 1.67 1.45 1qyoA1 ARG 96 HD2 0.22 -0.07 -0.24 -0.04 3.22 3.09 1qyoA1 ARG 96 HD3 0.10 -0.02 -0.22 -0.04 3.22 3.03 1qyoA1 THR 97 H -0.01 0.58 0.30 -0.55 8.28 8.61 1qyoA1 THR 97 HA 0.03 0.25 0.94 -0.75 4.39 4.86 1qyoA1 THR 97 HB 0.12 -0.03 0.22 -0.04 4.32 4.59 1qyoA1 THR 97 HG23 0.01 -0.01 -0.06 -0.04 1.22 1.12 1qyoA1 ILE 98 H -0.02 0.75 0.26 -0.55 8.25 8.69 1qyoA1 ILE 98 HA -0.51 0.35 1.01 -0.75 4.18 4.27 1qyoA1 ILE 98 HB -0.06 -0.12 0.18 -0.04 1.89 1.86 1qyoA1 ILE 98 HG12 -0.95 0.04 -0.13 -0.04 1.49 0.41 1qyoA1 ILE 98 HG13 -0.15 -0.05 -0.28 -0.04 1.21 0.69 1qyoA1 ILE 98 HG23 -0.89 0.01 -0.21 -0.04 0.93 -0.21 1qyoA1 ILE 98 HD13 0.18 0.00 -0.16 -0.04 0.88 0.86 1qyoA1 SER 99 H -0.29 0.73 0.22 -0.55 8.46 8.57 1qyoA1 SER 99 HA -0.14 0.15 0.93 -0.75 4.49 4.68 1qyoA1 SER 99 HB2 -0.13 -0.06 0.16 -0.04 3.95 3.87 1qyoA1 SER 99 HB3 -0.10 0.04 -0.04 -0.04 3.93 3.80 1qyoA1 PHE 100 H 0.06 0.58 0.27 -0.55 8.34 8.70 1qyoA1 PHE 100 HA -0.04 0.22 0.87 -0.75 4.62 4.92 1qyoA1 PHE 100 HB2 -0.11 0.07 0.08 -0.04 3.15 3.15 1qyoA1 PHE 100 HB3 -0.01 -0.02 -0.01 -0.04 3.06 2.98 1qyoA1 PHE 100 HD2 -0.04 0.13 -0.08 -0.04 7.28 7.24 1qyoA1 PHE 100 HE2 -0.57 -0.02 -0.11 -0.04 7.38 6.64 1qyoA1 PHE 100 HZ -0.20 0.08 -0.07 -0.04 7.32 7.08 1qyoA1 LYS 101 H 0.04 0.49 0.27 -0.55 8.42 8.66 1qyoA1 LYS 101 HA -0.01 -0.00 0.44 -0.75 4.32 4.00 1qyoA1 LYS 101 HB2 -0.01 0.00 0.17 -0.04 1.87 2.00 1qyoA1 LYS 101 HB3 0.03 -0.08 0.24 -0.04 1.79 1.94 1qyoA1 LYS 101 HG2 0.00 0.04 -0.12 -0.04 1.46 1.34 1qyoA1 LYS 101 HG3 -0.01 0.00 0.07 -0.04 1.46 1.48 1qyoA1 LYS 101 HD2 -0.01 -0.00 0.05 -0.04 1.69 1.68 1qyoA1 LYS 101 HD3 0.01 -0.03 0.06 -0.04 1.68 1.68 1qyoA1 LYS 101 HE2 -0.00 0.01 0.00 -0.04 2.99 2.96 1qyoA1 LYS 101 HE3 -0.01 0.01 0.02 -0.04 2.99 2.97 1qyoA1 ASP 102 H -0.01 0.13 0.25 -0.55 8.40 8.22 1qyoA1 ASP 102 HA -0.02 0.03 0.39 -0.75 4.63 4.27 1qyoA1 ASP 102 HB2 0.01 0.12 -0.07 -0.04 2.71 2.73 1qyoA1 ASP 102 HB3 -0.00 -0.02 0.25 -0.04 2.70 2.89 1qyoA1 ASP 103 H -0.03 0.51 -0.13 -0.55 8.40 8.20 1qyoA1 ASP 103 HA -0.08 0.05 0.67 -0.75 4.63 4.52 1qyoA1 ASP 103 HB2 0.02 0.08 -0.27 -0.04 2.71 2.51 1qyoA1 ASP 103 HB3 -0.01 0.08 0.03 -0.04 2.70 2.76 1qyoA1 GLY 104 H -0.68 -0.14 0.14 -0.55 8.43 7.20 1qyoA1 GLY 104 HA2 -0.45 0.16 0.54 -0.51 4.01 3.75 1qyoA1 GLY 104 HA3 -1.49 0.01 0.17 -0.51 4.01 2.19 1qyoA1 ASN 105 H -0.39 0.46 0.34 -0.55 8.53 8.39 1qyoA1 ASN 105 HA 0.07 0.23 1.09 -0.75 4.76 5.40 1qyoA1 ASN 105 HB2 0.00 0.08 -0.00 -0.04 2.88 2.92 1qyoA1 ASN 105 HB3 -0.07 -0.01 -0.10 -0.04 2.79 2.57 1qyoA1 ASN 105 HD21 -0.04 -0.03 -0.04 -0.04 7.03 6.88 1qyoA1 ASN 105 HD22 -0.10 0.02 -0.05 -0.04 7.74 7.57 1qyoA1 TYR 106 H 0.18 0.62 0.40 -0.55 8.29 8.94 1qyoA1 TYR 106 HA 0.22 0.23 1.02 -0.75 4.56 5.28 1qyoA1 TYR 106 HB2 0.14 -0.06 0.12 -0.04 3.06 3.22 1qyoA1 TYR 106 HB3 0.14 0.02 -0.12 -0.04 2.98 2.98 1qyoA1 TYR 106 HD2 0.31 0.03 -0.13 -0.04 7.15 7.32 1qyoA1 TYR 106 HE2 -0.10 0.06 -0.19 -0.04 6.85 6.58 1qyoA1 LYS 107 H 0.18 0.71 0.38 -0.55 8.42 9.14 1qyoA1 LYS 107 HA 0.09 0.29 1.06 -0.75 4.32 5.00 1qyoA1 LYS 107 HB2 0.08 -0.00 0.23 -0.04 1.87 2.14 1qyoA1 LYS 107 HB3 0.06 0.03 0.10 -0.04 1.79 1.94 1qyoA1 LYS 107 HG2 0.06 0.07 0.16 -0.04 1.46 1.71 1qyoA1 LYS 107 HG3 0.07 -0.07 -0.11 -0.04 1.46 1.31 1qyoA1 LYS 107 HD2 0.05 -0.04 -0.01 -0.04 1.69 1.64 1qyoA1 LYS 107 HD3 0.04 0.03 0.01 -0.04 1.68 1.72 1qyoA1 LYS 107 HE2 0.05 0.03 -0.00 -0.04 2.99 3.02 1qyoA1 LYS 107 HE3 0.04 -0.03 -0.03 -0.04 2.99 2.92 1qyoA1 THR 108 H 0.06 0.60 0.33 -0.55 8.28 8.73 1qyoA1 THR 108 HA 0.03 0.36 1.26 -0.75 4.39 5.29 1qyoA1 THR 108 HB 0.05 0.07 0.00 -0.04 4.32 4.40 1qyoA1 THR 108 HG23 0.07 -0.04 -0.20 -0.04 1.22 1.01 1qyoA1 ARG 109 H 0.02 0.58 0.39 -0.55 8.46 8.90 1qyoA1 ARG 109 HA 0.05 0.21 0.93 -0.75 4.34 4.78 1qyoA1 ARG 109 HB2 0.03 -0.02 -0.01 -0.04 1.90 1.86 1qyoA1 ARG 109 HB3 0.02 -0.05 0.18 -0.04 1.80 1.91 1qyoA1 ARG 109 HG2 0.04 0.05 -0.12 -0.04 1.67 1.59 1qyoA1 ARG 109 HG3 0.04 0.02 0.04 -0.04 1.67 1.73 1qyoA1 ARG 109 HD2 0.03 -0.03 -0.02 -0.04 3.22 3.16 1qyoA1 ARG 109 HD3 0.02 -0.03 -0.04 -0.04 3.22 3.14 1qyoA1 ALA 110 H 0.07 0.66 0.37 -0.55 8.40 8.96 1qyoA1 ALA 110 HA 0.03 0.37 1.11 -0.75 4.34 5.10 1qyoA1 ALA 110 HB3 0.07 -0.02 -0.05 -0.04 1.41 1.38 1qyoA1 GLU 111 H 0.02 0.55 0.33 -0.55 8.60 8.95 1qyoA1 GLU 111 HA 0.01 0.21 1.02 -0.75 4.29 4.78 1qyoA1 GLU 111 HB2 0.01 -0.03 0.23 -0.04 2.09 2.26 1qyoA1 GLU 111 HB3 -0.01 0.03 0.05 -0.04 1.99 2.03 1qyoA1 GLU 111 HG2 0.03 0.06 0.02 -0.04 2.34 2.41 1qyoA1 GLU 111 HG3 0.03 -0.05 -0.12 -0.04 2.34 2.16 1qyoA1 VAL 112 H -0.16 0.76 0.33 -0.55 8.24 8.62 1qyoA1 VAL 112 HA -0.13 0.40 1.16 -0.75 4.13 4.80 1qyoA1 VAL 112 HB -1.02 -0.09 0.20 -0.04 2.12 1.17 1qyoA1 VAL 112 HG13 -0.20 -0.02 -0.10 -0.04 0.97 0.61 1qyoA1 VAL 112 HG23 -0.02 0.04 -0.09 -0.04 0.95 0.83 1qyoA1 LYS 113 H -0.12 0.55 0.32 -0.55 8.42 8.62 1qyoA1 LYS 113 HA -0.08 0.04 0.58 -0.75 4.32 4.10 1qyoA1 LYS 113 HB2 0.03 0.16 0.04 -0.04 1.87 2.06 1qyoA1 LYS 113 HB3 -0.04 0.06 -0.21 -0.04 1.79 1.56 1qyoA1 LYS 113 HG2 -0.03 -0.08 -0.19 -0.04 1.46 1.12 1qyoA1 LYS 113 HG3 -0.00 0.01 -0.39 -0.04 1.46 1.04 1qyoA1 LYS 113 HD2 0.00 0.01 -0.06 -0.04 1.69 1.60 1qyoA1 LYS 113 HD3 0.01 -0.10 -0.08 -0.04 1.68 1.47 1qyoA1 LYS 113 HE2 0.03 0.15 0.06 -0.04 2.99 3.19 1qyoA1 LYS 113 HE3 0.02 -0.10 0.02 -0.04 2.99 2.89 1qyoA1 PHE 114 H 0.18 0.49 0.22 -0.55 8.34 8.68 1qyoA1 PHE 114 HA -0.02 0.19 0.75 -0.75 4.62 4.79 1qyoA1 PHE 114 HB2 -0.03 -0.01 0.24 -0.04 3.15 3.30 1qyoA1 PHE 114 HB3 -0.04 0.12 -0.03 -0.04 3.06 3.07 1qyoA1 PHE 114 HD2 -0.05 -0.04 -0.23 -0.04 7.28 6.93 1qyoA1 PHE 114 HE2 -0.23 0.08 -0.16 -0.04 7.38 7.03 1qyoA1 PHE 114 HZ -0.88 0.10 -0.10 -0.04 7.32 6.40 1qyoA1 GLU 115 H 0.09 0.84 0.17 -0.55 8.60 9.15 1qyoA1 GLU 115 HA 0.06 0.10 0.75 -0.75 4.29 4.44 1qyoA1 GLU 115 HB2 0.02 0.02 0.17 -0.04 2.09 2.27 1qyoA1 GLU 115 HB3 0.03 -0.05 0.09 -0.04 1.99 2.02 1qyoA1 GLU 115 HG2 0.01 0.05 -0.24 -0.04 2.34 2.12 1qyoA1 GLU 115 HG3 0.01 -0.05 -0.03 -0.04 2.34 2.23 1qyoA1 GLY 116 H 0.07 0.21 -0.06 -0.55 8.43 8.10 1qyoA1 GLY 116 HA2 0.02 0.04 0.32 -0.51 4.01 3.89 1qyoA1 GLY 116 HA3 0.04 0.04 0.59 -0.51 4.01 4.17 1qyoA1 ASP 117 H 0.05 0.14 0.21 -0.55 8.40 8.26 1qyoA1 ASP 117 HA 0.04 0.20 0.68 -0.75 4.63 4.79 1qyoA1 ASP 117 HB2 0.03 -0.02 0.13 -0.04 2.71 2.81 1qyoA1 ASP 117 HB3 0.02 0.05 0.21 -0.04 2.70 2.94 1qyoA1 THR 118 H 0.16 0.26 -0.32 -0.55 8.28 7.83 1qyoA1 THR 118 HA 0.07 0.28 0.88 -0.75 4.39 4.87 1qyoA1 THR 118 HB 0.04 0.09 0.10 -0.04 4.32 4.51 1qyoA1 THR 118 HG23 -0.01 0.00 -0.31 -0.04 1.22 0.87 1qyoA1 LEU 119 H -0.07 0.64 0.27 -0.55 8.37 8.67 1qyoA1 LEU 119 HA -0.58 0.11 0.65 -0.75 4.35 3.77 1qyoA1 LEU 119 HB2 -0.41 0.03 0.01 -0.04 1.64 1.22 1qyoA1 LEU 119 HB3 0.08 -0.03 0.10 -0.04 1.64 1.74 1qyoA1 LEU 119 HG -0.08 -0.03 -0.15 -0.04 1.64 1.35 1qyoA1 LEU 119 HD13 0.08 -0.00 -0.30 -0.04 0.93 0.67 1qyoA1 LEU 119 HD23 -0.64 0.03 -0.22 -0.04 0.89 0.02 1qyoA1 VAL 120 H -0.16 0.77 0.41 -0.55 8.24 8.71 1qyoA1 VAL 120 HA -0.02 0.26 1.07 -0.75 4.13 4.69 1qyoA1 VAL 120 HB -0.04 0.07 0.10 -0.04 2.12 2.22 1qyoA1 VAL 120 HG13 -0.00 -0.02 -0.15 -0.04 0.97 0.76 1qyoA1 VAL 120 HG23 -0.01 -0.01 -0.15 -0.04 0.95 0.74 1qyoA1 ASN 121 H 0.02 0.55 0.31 -0.55 8.53 8.86 1qyoA1 ASN 121 HA -0.01 0.22 0.86 -0.75 4.76 5.08 1qyoA1 ASN 121 HB2 0.05 0.00 -0.17 -0.04 2.88 2.72 1qyoA1 ASN 121 HB3 0.08 -0.06 0.20 -0.04 2.79 2.96 1qyoA1 ASN 121 HD21 0.09 0.12 -0.11 -0.04 7.03 7.09 1qyoA1 ASN 121 HD22 0.11 0.05 -0.12 -0.04 7.74 7.73 1qyoA1 ARG 122 H 0.00 0.62 0.25 -0.55 8.46 8.77 1qyoA1 ARG 122 HA 0.02 0.16 0.99 -0.75 4.34 4.76 1qyoA1 ARG 122 HB2 0.00 -0.01 0.29 -0.04 1.90 2.14 1qyoA1 ARG 122 HB3 0.01 0.01 0.08 -0.04 1.80 1.85 1qyoA1 ARG 122 HG2 0.01 -0.01 0.01 -0.04 1.67 1.64 1qyoA1 ARG 122 HG3 0.00 0.01 -0.04 -0.04 1.67 1.60 1qyoA1 ARG 122 HD2 0.00 -0.01 -0.02 -0.04 3.22 3.15 1qyoA1 ARG 122 HD3 0.00 0.01 0.02 -0.04 3.22 3.21 1qyoA1 ILE 123 H 0.01 0.86 0.48 -0.55 8.25 9.05 1qyoA1 ILE 123 HA 0.01 0.33 1.31 -0.75 4.18 5.09 1qyoA1 ILE 123 HB -0.01 -0.14 -0.03 -0.04 1.89 1.67 1qyoA1 ILE 123 HG12 0.05 0.04 -0.23 -0.04 1.49 1.31 1qyoA1 ILE 123 HG13 0.04 -0.05 -0.41 -0.04 1.21 0.74 1qyoA1 ILE 123 HG23 0.02 -0.00 -0.21 -0.04 0.93 0.69 1qyoA1 ILE 123 HD13 0.05 -0.02 -0.26 -0.04 0.88 0.60 1qyoA1 GLU 124 H -0.00 0.66 0.42 -0.55 8.60 9.12 1qyoA1 GLU 124 HA -0.07 0.23 1.01 -0.75 4.29 4.71 1qyoA1 GLU 124 HB2 -0.01 0.02 0.27 -0.04 2.09 2.33 1qyoA1 GLU 124 HB3 -0.03 -0.01 0.08 -0.04 1.99 1.99 1qyoA1 GLU 124 HG2 -0.03 0.01 0.06 -0.04 2.34 2.34 1qyoA1 GLU 124 HG3 -0.01 0.00 -0.13 -0.04 2.34 2.15 1qyoA1 LEU 125 H -0.14 0.74 0.43 -0.55 8.37 8.85 1qyoA1 LEU 125 HA -0.04 0.26 1.09 -0.75 4.35 4.91 1qyoA1 LEU 125 HB2 -0.12 -0.01 -0.12 -0.04 1.64 1.35 1qyoA1 LEU 125 HB3 -0.24 -0.06 0.04 -0.04 1.64 1.34 1qyoA1 LEU 125 HG -0.18 0.02 -0.13 -0.04 1.64 1.31 1qyoA1 LEU 125 HD13 -0.34 -0.00 -0.17 -0.04 0.93 0.37 1qyoA1 LEU 125 HD23 -0.37 -0.02 -0.34 -0.04 0.89 0.12 1qyoA1 LYS 126 H 0.03 0.65 0.35 -0.55 8.42 8.89 1qyoA1 LYS 126 HA 0.02 0.21 1.04 -0.75 4.32 4.85 1qyoA1 LYS 126 HB2 0.02 0.02 -0.04 -0.04 1.87 1.83 1qyoA1 LYS 126 HB3 0.05 0.02 0.23 -0.04 1.79 2.06 1qyoA1 LYS 126 HG2 0.04 -0.01 -0.02 -0.04 1.46 1.43 1qyoA1 LYS 126 HG3 0.08 -0.05 -0.20 -0.04 1.46 1.25 1qyoA1 LYS 126 HD2 0.05 0.07 0.10 -0.04 1.69 1.87 1qyoA1 LYS 126 HD3 0.02 0.01 0.01 -0.04 1.68 1.68 1qyoA1 LYS 126 HE2 0.03 0.01 -0.03 -0.04 2.99 2.95 1qyoA1 LYS 126 HE3 0.05 -0.04 -0.07 -0.04 2.99 2.89 1qyoA1 GLY 127 H 0.13 0.90 0.53 -0.55 8.43 9.44 1qyoA1 GLY 127 HA2 0.51 0.41 1.22 -0.51 4.01 5.64 1qyoA1 GLY 127 HA3 0.45 -0.07 0.42 -0.51 4.01 4.30 1qyoA1 ILE 128 H 0.26 0.61 0.39 -0.55 8.25 8.96 1qyoA1 ILE 128 HA 0.18 0.10 1.05 -0.75 4.18 4.75 1qyoA1 ILE 128 HB 0.04 -0.03 0.11 -0.04 1.89 1.98 1qyoA1 ILE 128 HG12 0.08 0.07 0.02 -0.04 1.49 1.62 1qyoA1 ILE 128 HG13 -0.00 -0.04 -0.09 -0.04 1.21 1.04 1qyoA1 ILE 128 HG23 0.08 0.01 -0.17 -0.04 0.93 0.81 1qyoA1 ILE 128 HD13 0.02 0.01 -0.04 -0.04 0.88 0.83 1qyoA1 ASP 129 H 0.05 0.17 0.18 -0.55 8.40 8.26 1qyoA1 ASP 129 HA -0.01 0.08 0.33 -0.75 4.63 4.28 1qyoA1 ASP 129 HB2 -0.12 0.07 -0.13 -0.04 2.71 2.48 1qyoA1 ASP 129 HB3 -0.10 0.04 0.18 -0.04 2.70 2.78 1qyoA1 PHE 130 H 0.21 0.06 -0.21 -0.55 8.34 7.84 1qyoA1 PHE 130 HA -0.04 -0.03 0.76 -0.75 4.62 4.56 1qyoA1 PHE 130 HB2 0.00 0.02 -0.05 -0.04 3.15 3.08 1qyoA1 PHE 130 HB3 -0.06 0.06 -0.07 -0.04 3.06 2.94 1qyoA1 PHE 130 HD2 -0.07 -0.08 -0.14 -0.04 7.28 6.94 1qyoA1 PHE 130 HE2 -0.32 0.06 -0.10 -0.04 7.38 6.98 1qyoA1 PHE 130 HZ -0.49 0.05 -0.32 -0.04 7.32 6.52 1qyoA1 LYS 131 H 0.08 0.04 0.21 -0.55 8.42 8.20 1qyoA1 LYS 131 HA 0.03 0.13 0.54 -0.75 4.32 4.27 1qyoA1 LYS 131 HB2 0.02 -0.13 0.19 -0.04 1.87 1.91 1qyoA1 LYS 131 HB3 0.01 -0.01 -0.01 -0.04 1.79 1.75 1qyoA1 LYS 131 HG2 -0.00 0.04 0.04 -0.04 1.46 1.49 1qyoA1 LYS 131 HG3 -0.01 0.02 0.10 -0.04 1.46 1.53 1qyoA1 LYS 131 HD2 -0.00 0.03 0.17 -0.04 1.69 1.85 1qyoA1 LYS 131 HD3 0.00 -0.03 0.04 -0.04 1.68 1.65 1qyoA1 LYS 131 HE2 -0.01 -0.05 0.03 -0.04 2.99 2.92 1qyoA1 LYS 131 HE3 -0.02 0.03 0.03 -0.04 2.99 2.99 1qyoA1 GLU 132 H 0.03 0.18 0.15 -0.55 8.60 8.42 1qyoA1 GLU 132 HA 0.04 0.12 0.34 -0.75 4.29 4.04 1qyoA1 GLU 132 HB2 0.03 0.02 0.15 -0.04 2.09 2.25 1qyoA1 GLU 132 HB3 0.02 -0.05 0.09 -0.04 1.99 2.00 1qyoA1 GLU 132 HG2 0.02 0.05 -0.13 -0.04 2.34 2.25 1qyoA1 GLU 132 HG3 0.04 0.03 0.05 -0.04 2.34 2.42 1qyoA1 ASP 133 H 0.01 0.04 -0.26 -0.55 8.40 7.63 1qyoA1 ASP 133 HA -0.01 0.29 0.76 -0.75 4.63 4.91 1qyoA1 ASP 133 HB2 0.01 -0.01 -0.09 -0.04 2.71 2.57 1qyoA1 ASP 133 HB3 0.00 -0.04 0.09 -0.04 2.70 2.72 1qyoA1 GLY 134 H -0.00 0.40 -0.39 -0.55 8.43 7.88 1qyoA1 GLY 134 HA2 -0.00 0.22 0.58 -0.51 4.01 4.30 1qyoA1 GLY 134 HA3 0.00 -0.05 0.35 -0.51 4.01 3.80 1qyoA1 ASN 135 H -0.01 0.20 0.11 -0.55 8.53 8.28 1qyoA1 ASN 135 HA -0.04 0.15 0.29 -0.75 4.76 4.41 1qyoA1 ASN 135 HB2 -0.01 0.01 0.05 -0.04 2.88 2.89 1qyoA1 ASN 135 HB3 -0.02 0.01 -0.06 -0.04 2.79 2.69 1qyoA1 ASN 135 HD21 0.02 0.04 -0.03 -0.04 7.03 7.02 1qyoA1 ASN 135 HD22 0.03 0.03 0.00 -0.04 7.74 7.77 1qyoA1 ILE 136 H -0.11 -0.01 -0.25 -0.55 8.25 7.33 1qyoA1 ILE 136 HA -0.32 0.16 0.59 -0.75 4.18 3.85 1qyoA1 ILE 136 HB -0.25 -0.10 0.10 -0.04 1.89 1.60 1qyoA1 ILE 136 HG12 -1.12 0.06 -0.07 -0.04 1.49 0.32 1qyoA1 ILE 136 HG13 -0.49 0.04 -0.11 -0.04 1.21 0.61 1qyoA1 ILE 136 HG23 -0.73 0.04 -0.12 -0.04 0.93 0.07 1qyoA1 ILE 136 HD13 -0.20 -0.04 -0.05 -0.04 0.88 0.55 1qyoA1 LEU 137 H -0.17 0.02 -0.03 -0.55 8.37 7.64 1qyoA1 LEU 137 HA -0.40 0.26 0.45 -0.75 4.35 3.91 1qyoA1 LEU 137 HB2 -0.06 0.13 0.04 -0.04 1.64 1.71 1qyoA1 LEU 137 HB3 -0.09 0.11 0.12 -0.04 1.64 1.74 1qyoA1 LEU 137 HG -0.17 -0.21 -0.07 -0.04 1.64 1.15 1qyoA1 LEU 137 HD13 0.08 -0.00 -0.21 -0.04 0.93 0.76 1qyoA1 LEU 137 HD23 -0.30 0.01 -0.08 -0.04 0.89 0.49 1qyoA1 GLY 138 H -0.13 0.12 -0.57 -0.55 8.43 7.30 1qyoA1 GLY 138 HA2 0.00 0.16 0.58 -0.51 4.01 4.25 1qyoA1 GLY 138 HA3 -0.02 0.05 0.13 -0.51 4.01 3.65 1qyoA1 HIS 139 H -0.31 0.28 -0.60 -0.55 8.41 7.24 1qyoA1 HIS 139 HA -0.09 0.01 0.32 -0.75 4.63 4.11 1qyoA1 HIS 139 HB2 -0.06 0.10 -0.15 -0.04 3.26 3.11 1qyoA1 HIS 139 HB3 -0.06 -0.06 0.12 -0.04 3.20 3.16 1qyoA1 HIS 139 HD2 -0.12 0.09 -0.22 -0.04 6.97 6.67 1qyoA1 HIS 139 HE1 -0.27 0.15 -0.43 -0.04 7.75 7.15 1qyoA1 LYS 140 H -0.04 0.47 0.01 -0.55 8.42 8.31 1qyoA1 LYS 140 HA 0.03 0.25 0.81 -0.75 4.32 4.65 1qyoA1 LYS 140 HB2 -0.01 -0.09 0.03 -0.04 1.87 1.76 1qyoA1 LYS 140 HB3 0.01 -0.14 0.13 -0.04 1.79 1.75 1qyoA1 LYS 140 HG2 0.01 0.09 -0.18 -0.04 1.46 1.34 1qyoA1 LYS 140 HG3 -0.01 0.03 -0.48 -0.04 1.46 0.96 1qyoA1 LYS 140 HD2 -0.01 -0.13 -0.27 -0.04 1.69 1.24 1qyoA1 LYS 140 HD3 0.00 -0.07 -0.09 -0.04 1.68 1.48 1qyoA1 LYS 140 HE2 0.00 0.01 -0.09 -0.04 2.99 2.87 1qyoA1 LYS 140 HE3 -0.01 0.07 -0.23 -0.04 2.99 2.78 1qyoA1 LEU 141 H 0.00 0.13 -0.12 -0.55 8.37 7.84 1qyoA1 LEU 141 HA 0.04 0.14 0.91 -0.75 4.35 4.68 1qyoA1 LEU 141 HB2 -0.02 -0.05 0.05 -0.04 1.64 1.58 1qyoA1 LEU 141 HB3 0.00 0.09 -0.02 -0.04 1.64 1.67 1qyoA1 LEU 141 HG -0.08 0.12 -0.10 -0.04 1.64 1.54 1qyoA1 LEU 141 HD13 -0.21 -0.02 -0.12 -0.04 0.93 0.53 1qyoA1 LEU 141 HD23 0.04 -0.01 -0.27 -0.04 0.89 0.61 1qyoA1 GLU 142 H 0.07 0.57 0.20 -0.55 8.60 8.89 1qyoA1 GLU 142 HA 0.11 0.08 0.41 -0.75 4.29 4.13 1qyoA1 GLU 142 HB2 0.08 -0.01 -0.03 -0.04 2.09 2.09 1qyoA1 GLU 142 HB3 0.09 -0.01 -0.09 -0.04 1.99 1.95 1qyoA1 GLU 142 HG2 0.06 0.03 -0.09 -0.04 2.34 2.30 1qyoA1 GLU 142 HG3 0.06 -0.05 -0.37 -0.04 2.34 1.93 1qyoA1 TYR 143 H 0.22 0.16 0.07 -0.55 8.29 8.18 1qyoA1 TYR 143 HA 0.12 0.12 0.66 -0.75 4.56 4.70 1qyoA1 TYR 143 HB2 0.07 0.02 0.11 -0.04 3.06 3.22 1qyoA1 TYR 143 HB3 0.05 0.01 0.22 -0.04 2.98 3.21 1qyoA1 TYR 143 HD2 0.09 -0.01 0.01 -0.04 7.15 7.20 1qyoA1 TYR 143 HE2 -0.00 -0.08 -0.17 -0.04 6.85 6.56 1qyoA1 ASN 144 H 0.08 0.53 -0.07 -0.55 8.53 8.52 1qyoA1 ASN 144 HA -0.02 0.13 0.54 -0.75 4.76 4.65 1qyoA1 ASN 144 HB2 0.06 -0.05 0.16 -0.04 2.88 3.00 1qyoA1 ASN 144 HB3 0.05 0.12 0.01 -0.04 2.79 2.93 1qyoA1 ASN 144 HD21 0.06 -0.01 -0.14 -0.04 7.03 6.90 1qyoA1 ASN 144 HD22 0.06 0.06 -0.13 -0.04 7.74 7.69 1qyoA1 TYR 145 H 0.12 0.31 0.21 -0.55 8.29 8.38 1qyoA1 TYR 145 HA 0.07 0.07 0.73 -0.75 4.56 4.68 1qyoA1 TYR 145 HB2 0.01 -0.08 -0.43 -0.04 3.06 2.52 1qyoA1 TYR 145 HB3 0.05 0.15 -0.10 -0.04 2.98 3.04 1qyoA1 TYR 145 HD2 0.12 0.08 -0.05 -0.04 7.15 7.26 1qyoA1 TYR 145 HE2 0.23 0.13 -0.01 -0.04 6.85 7.16 1qyoA1 ASN 146 H -0.35 0.20 0.22 -0.55 8.53 8.06 1qyoA1 ASN 146 HA 0.05 0.13 0.96 -0.75 4.76 5.15 1qyoA1 ASN 146 HB2 -0.13 0.02 0.19 -0.04 2.88 2.92 1qyoA1 ASN 146 HB3 -0.01 0.08 0.12 -0.04 2.79 2.93 1qyoA1 ASN 146 HD21 -0.03 -0.07 -0.08 -0.04 7.03 6.81 1qyoA1 ASN 146 HD22 -0.11 0.45 0.10 -0.04 7.74 8.14 1qyoA1 SER 147 H 0.07 0.09 0.22 -0.55 8.46 8.30 1qyoA1 SER 147 HA 0.15 0.16 0.69 -0.75 4.49 4.73 1qyoA1 SER 147 HB2 0.01 0.09 0.10 -0.04 3.95 4.11 1qyoA1 SER 147 HB3 0.06 -0.04 0.19 -0.04 3.93 4.09 1qyoA1 HIS 148 H -0.17 0.59 0.43 -0.55 8.41 8.72 1qyoA1 HIS 148 HA -0.02 0.11 0.77 -0.75 4.63 4.73 1qyoA1 HIS 148 HB2 0.01 -0.01 0.15 -0.04 3.26 3.38 1qyoA1 HIS 148 HB3 0.00 0.07 -0.10 -0.04 3.20 3.13 1qyoA1 HIS 148 HD2 -0.31 0.01 -0.39 -0.04 6.97 6.23 1qyoA1 HIS 148 HE1 0.18 -0.05 -0.16 -0.04 7.75 7.67 1qyoA1 ASN 149 H 0.01 0.20 0.23 -0.55 8.53 8.43 1qyoA1 ASN 149 HA -0.26 0.34 1.03 -0.75 4.76 5.11 1qyoA1 ASN 149 HB2 -0.51 -0.02 0.13 -0.04 2.88 2.44 1qyoA1 ASN 149 HB3 -0.94 0.00 -0.09 -0.04 2.79 1.72 1qyoA1 ASN 149 HD21 -0.24 0.02 -0.08 -0.04 7.03 6.69 1qyoA1 ASN 149 HD22 -0.24 0.00 -0.03 -0.04 7.74 7.43 1qyoA1 VAL 150 H -0.30 0.58 0.28 -0.55 8.24 8.25 1qyoA1 VAL 150 HA -0.39 0.12 0.73 -0.75 4.13 3.84 1qyoA1 VAL 150 HB -0.27 -0.07 0.22 -0.04 2.12 1.96 1qyoA1 VAL 150 HG13 -0.22 0.01 -0.21 -0.04 0.97 0.51 1qyoA1 VAL 150 HG23 -0.90 0.02 -0.10 -0.04 0.95 -0.07 1qyoA1 TYR 151 H 0.15 0.45 0.24 -0.55 8.29 8.58 1qyoA1 TYR 151 HA 0.05 0.13 0.75 -0.75 4.56 4.73 1qyoA1 TYR 151 HB2 0.09 0.12 0.32 -0.04 3.06 3.55 1qyoA1 TYR 151 HB3 0.05 0.02 0.06 -0.04 2.98 3.06 1qyoA1 TYR 151 HD2 0.07 0.12 0.07 -0.04 7.15 7.38 1qyoA1 TYR 151 HE2 -0.14 -0.03 0.01 -0.04 6.85 6.65 1qyoA1 ILE 152 H -0.07 0.72 0.54 -0.55 8.25 8.89 1qyoA1 ILE 152 HA 0.03 0.25 1.07 -0.75 4.18 4.77 1qyoA1 ILE 152 HB -0.57 0.00 0.09 -0.04 1.89 1.38 1qyoA1 ILE 152 HG12 0.05 -0.00 -0.14 -0.04 1.49 1.35 1qyoA1 ILE 152 HG13 -0.08 0.06 -0.16 -0.04 1.21 0.99 1qyoA1 ILE 152 HG23 -0.05 -0.00 -0.12 -0.04 0.93 0.71 1qyoA1 ILE 152 HD13 0.16 -0.02 -0.11 -0.04 0.88 0.86 1qyoA1 THR 153 H 0.00 0.72 0.43 -0.55 8.28 8.89 1qyoA1 THR 153 HA 0.04 0.09 0.74 -0.75 4.39 4.51 1qyoA1 THR 153 HB 0.03 0.04 0.08 -0.04 4.32 4.43 1qyoA1 THR 153 HG23 0.05 -0.01 -0.11 -0.04 1.22 1.11 1qyoA1 ALA 154 H 0.02 0.11 0.14 -0.55 8.40 8.12 1qyoA1 ALA 154 HA -0.08 0.17 0.73 -0.75 4.34 4.40 1qyoA1 ALA 154 HB3 -0.00 0.08 0.07 -0.04 1.41 1.51 1qyoA1 ASP 155 H -0.11 0.78 0.10 -0.55 8.40 8.62 1qyoA1 ASP 155 HA -0.03 0.09 0.66 -0.75 4.63 4.59 1qyoA1 ASP 155 HB2 -0.06 0.07 -0.28 -0.04 2.71 2.40 1qyoA1 ASP 155 HB3 -0.12 0.02 -0.22 -0.04 2.70 2.35 1qyoA1 LYS 156 H -0.02 0.21 -0.05 -0.55 8.42 8.00 1qyoA1 LYS 156 HA -0.02 0.15 0.46 -0.75 4.32 4.15 1qyoA1 LYS 156 HB2 -0.00 -0.03 0.08 -0.04 1.87 1.88 1qyoA1 LYS 156 HB3 0.00 0.06 0.03 -0.04 1.79 1.84 1qyoA1 LYS 156 HG2 0.00 0.06 0.03 -0.04 1.46 1.51 1qyoA1 LYS 156 HG3 -0.00 -0.04 -0.01 -0.04 1.46 1.36 1qyoA1 LYS 156 HD2 0.01 -0.02 0.00 -0.04 1.69 1.64 1qyoA1 LYS 156 HD3 0.01 0.01 0.01 -0.04 1.68 1.67 1qyoA1 LYS 156 HE2 0.01 -0.01 -0.00 -0.04 2.99 2.95 1qyoA1 LYS 156 HE3 0.01 0.04 -0.00 -0.04 2.99 3.00 1qyoA1 GLN 157 H -0.01 0.04 -0.20 -0.55 8.47 7.76 1qyoA1 GLN 157 HA 0.00 0.11 0.39 -0.75 4.36 4.11 1qyoA1 GLN 157 HB2 -0.00 -0.05 0.05 -0.04 2.15 2.11 1qyoA1 GLN 157 HB3 0.00 0.06 -0.01 -0.04 2.02 2.03 1qyoA1 GLN 157 HG2 0.00 0.04 0.02 -0.04 2.40 2.43 1qyoA1 GLN 157 HG3 0.00 -0.08 0.04 -0.04 2.39 2.31 1qyoA1 GLN 157 HE21 0.01 0.00 -0.00 -0.04 6.97 6.93 1qyoA1 GLN 157 HE22 0.01 0.01 0.00 -0.04 7.69 7.67 1qyoA1 LYS 158 H -0.02 0.06 -0.22 -0.55 8.42 7.69 1qyoA1 LYS 158 HA 0.00 0.21 0.70 -0.75 4.32 4.47 1qyoA1 LYS 158 HB2 -0.03 -0.03 0.04 -0.04 1.87 1.82 1qyoA1 LYS 158 HB3 -0.01 0.06 0.14 -0.04 1.79 1.94 1qyoA1 LYS 158 HG2 0.01 0.07 -0.05 -0.04 1.46 1.44 1qyoA1 LYS 158 HG3 0.00 -0.12 -0.13 -0.04 1.46 1.18 1qyoA1 LYS 158 HD2 -0.00 -0.02 -0.03 -0.04 1.69 1.60 1qyoA1 LYS 158 HD3 0.00 0.04 -0.03 -0.04 1.68 1.66 1qyoA1 LYS 158 HE2 0.01 0.02 -0.04 -0.04 2.99 2.95 1qyoA1 LYS 158 HE3 0.01 -0.04 -0.05 -0.04 2.99 2.88 1qyoA1 ASN 159 H -0.01 0.15 -0.56 -0.55 8.53 7.56 1qyoA1 ASN 159 HA 0.00 -0.01 0.28 -0.75 4.76 4.29 1qyoA1 ASN 159 HB2 0.03 -0.01 -0.11 -0.04 2.88 2.74 1qyoA1 ASN 159 HB3 0.05 0.16 0.07 -0.04 2.79 3.02 1qyoA1 ASN 159 HD21 0.06 -0.02 0.03 -0.04 7.03 7.05 1qyoA1 ASN 159 HD22 0.06 0.07 0.03 -0.04 7.74 7.87 1qyoA1 GLY 160 H -0.11 0.28 -0.16 -0.55 8.43 7.89 1qyoA1 GLY 160 HA2 -0.61 0.15 0.81 -0.51 4.01 3.85 1qyoA1 GLY 160 HA3 -0.37 0.29 0.46 -0.51 4.01 3.88 1qyoA1 ILE 161 H -0.65 0.46 0.32 -0.55 8.25 7.83 1qyoA1 ILE 161 HA -0.26 0.07 0.99 -0.75 4.18 4.23 1qyoA1 ILE 161 HB -0.24 0.12 0.15 -0.04 1.89 1.87 1qyoA1 ILE 161 HG12 -1.09 -0.01 -0.06 -0.04 1.49 0.28 1qyoA1 ILE 161 HG13 -0.38 -0.07 -0.18 -0.04 1.21 0.54 1qyoA1 ILE 161 HG23 -0.51 -0.02 -0.16 -0.04 0.93 0.20 1qyoA1 ILE 161 HD13 -0.38 -0.01 -0.16 -0.04 0.88 0.29 1qyoA1 LYS 162 H -0.10 0.76 0.39 -0.55 8.42 8.91 1qyoA1 LYS 162 HA -0.10 0.27 0.96 -0.75 4.32 4.69 1qyoA1 LYS 162 HB2 0.02 -0.01 0.02 -0.04 1.87 1.85 1qyoA1 LYS 162 HB3 0.09 0.01 0.08 -0.04 1.79 1.93 1qyoA1 LYS 162 HG2 -0.05 0.07 0.12 -0.04 1.46 1.56 1qyoA1 LYS 162 HG3 -0.04 -0.05 -0.25 -0.04 1.46 1.08 1qyoA1 LYS 162 HD2 0.05 0.01 -0.07 -0.04 1.69 1.65 1qyoA1 LYS 162 HD3 0.19 -0.01 -0.01 -0.04 1.68 1.81 1qyoA1 LYS 162 HE2 0.14 0.02 -0.02 -0.04 2.99 3.09 1qyoA1 LYS 162 HE3 0.03 -0.03 -0.04 -0.04 2.99 2.91 1qyoA1 ALA 163 H -0.00 0.63 0.37 -0.55 8.40 8.84 1qyoA1 ALA 163 HA 0.15 0.38 0.87 -0.75 4.34 4.98 1qyoA1 ALA 163 HB3 0.21 -0.03 -0.14 -0.04 1.41 1.41 1qyoA1 ASN 164 H 0.30 0.64 0.33 -0.55 8.53 9.26 1qyoA1 ASN 164 HA 0.25 0.31 1.01 -0.75 4.76 5.58 1qyoA1 ASN 164 HB2 0.18 -0.02 0.17 -0.04 2.88 3.18 1qyoA1 ASN 164 HB3 0.14 -0.02 0.12 -0.04 2.79 2.99 1qyoA1 ASN 164 HD21 0.10 -0.04 0.07 -0.04 7.03 7.11 1qyoA1 ASN 164 HD22 0.12 0.04 0.15 -0.04 7.74 8.00 1qyoA1 PHE 165 H 0.05 0.61 0.39 -0.55 8.34 8.84 1qyoA1 PHE 165 HA 0.17 0.09 0.53 -0.75 4.62 4.65 1qyoA1 PHE 165 HB2 0.06 0.02 0.18 -0.04 3.15 3.38 1qyoA1 PHE 165 HB3 0.11 0.05 0.33 -0.04 3.06 3.52 1qyoA1 PHE 165 HD2 -0.11 -0.02 -0.39 -0.04 7.28 6.72 1qyoA1 PHE 165 HE2 -0.16 -0.00 -0.21 -0.04 7.38 6.96 1qyoA1 PHE 165 HZ 0.09 0.05 -0.18 -0.04 7.32 7.25 1qyoA1 LYS 166 H 0.22 0.24 0.23 -0.55 8.42 8.55 1qyoA1 LYS 166 HA -0.04 0.18 1.05 -0.75 4.32 4.75 1qyoA1 LYS 166 HB2 0.05 0.00 0.14 -0.04 1.87 2.02 1qyoA1 LYS 166 HB3 -0.02 0.01 -0.03 -0.04 1.79 1.71 1qyoA1 LYS 166 HG2 -0.01 0.01 -0.01 -0.04 1.46 1.40 1qyoA1 LYS 166 HG3 0.04 -0.05 -0.21 -0.04 1.46 1.20 1qyoA1 LYS 166 HD2 0.02 0.01 -0.01 -0.04 1.69 1.67 1qyoA1 LYS 166 HD3 -0.01 -0.01 -0.02 -0.04 1.68 1.60 1qyoA1 LYS 166 HE2 -0.00 0.01 -0.04 -0.04 2.99 2.92 1qyoA1 LYS 166 HE3 -0.01 0.01 -0.02 -0.04 2.99 2.93 1qyoA1 ILE 167 H -0.14 0.64 0.25 -0.55 8.25 8.45 1qyoA1 ILE 167 HA -0.28 0.18 0.87 -0.75 4.18 4.19 1qyoA1 ILE 167 HB -0.26 0.03 0.13 -0.04 1.89 1.76 1qyoA1 ILE 167 HG12 -0.61 -0.02 -0.22 -0.04 1.49 0.60 1qyoA1 ILE 167 HG13 -0.45 -0.04 -0.10 -0.04 1.21 0.58 1qyoA1 ILE 167 HG23 -0.71 -0.00 -0.21 -0.04 0.93 -0.03 1qyoA1 ILE 167 HD13 -0.63 0.03 -0.11 -0.04 0.88 0.13 1qyoA1 ARG 168 H -0.27 0.26 0.06 -0.55 8.46 7.96 1qyoA1 ARG 168 HA -0.13 0.15 0.78 -0.75 4.34 4.39 1qyoA1 ARG 168 HB2 -0.10 0.02 0.13 -0.04 1.90 1.91 1qyoA1 ARG 168 HB3 -0.06 0.01 -0.05 -0.04 1.80 1.66 1qyoA1 ARG 168 HG2 -0.05 -0.01 -0.18 -0.04 1.67 1.39 1qyoA1 ARG 168 HG3 -0.07 -0.02 -0.32 -0.04 1.67 1.22 1qyoA1 ARG 168 HD2 -0.02 0.00 -0.06 -0.04 3.22 3.10 1qyoA1 ARG 168 HD3 -0.03 0.04 -0.02 -0.04 3.22 3.17 1qyoA1 HIS 169 H -0.04 0.72 0.16 -0.55 8.41 8.71 1qyoA1 HIS 169 HA -0.10 0.12 0.79 -0.75 4.63 4.68 1qyoA1 HIS 169 HB2 0.06 0.01 0.12 -0.04 3.26 3.41 1qyoA1 HIS 169 HB3 0.04 0.04 -0.09 -0.04 3.20 3.15 1qyoA1 HIS 169 HD2 0.28 0.02 -0.18 -0.04 6.97 7.05 1qyoA1 HIS 169 HE1 0.30 0.21 -0.26 -0.04 7.75 7.96 1qyoA1 ASN 170 H 0.06 0.16 0.07 -0.55 8.53 8.28 1qyoA1 ASN 170 HA 0.04 0.16 0.51 -0.75 4.76 4.72 1qyoA1 ASN 170 HB2 0.05 -0.07 0.07 -0.04 2.88 2.89 1qyoA1 ASN 170 HB3 0.04 0.10 -0.04 -0.04 2.79 2.85 1qyoA1 ASN 170 HD21 0.02 0.02 -0.07 -0.04 7.03 6.96 1qyoA1 ASN 170 HD22 0.04 -0.02 -0.07 -0.04 7.74 7.64 1qyoA1 ILE 171 H 0.04 0.67 0.23 -0.55 8.25 8.64 1qyoA1 ILE 171 HA 0.04 0.22 0.83 -0.75 4.18 4.52 1qyoA1 ILE 171 HB 0.03 -0.17 -0.04 -0.04 1.89 1.66 1qyoA1 ILE 171 HG12 0.04 0.02 -0.17 -0.04 1.49 1.34 1qyoA1 ILE 171 HG13 0.05 0.04 -0.27 -0.04 1.21 0.99 1qyoA1 ILE 171 HG23 0.02 -0.00 0.01 -0.04 0.93 0.92 1qyoA1 ILE 171 HD13 0.03 -0.01 -0.26 -0.04 0.88 0.59 1qyoA1 GLU 172 H 0.03 0.70 0.26 -0.55 8.60 9.04 1qyoA1 GLU 172 HA 0.04 0.05 0.32 -0.75 4.29 3.94 1qyoA1 GLU 172 HB2 0.03 0.01 0.06 -0.04 2.09 2.15 1qyoA1 GLU 172 HB3 0.04 0.05 0.02 -0.04 1.99 2.05 1qyoA1 GLU 172 HG2 0.02 0.02 0.15 -0.04 2.34 2.49 1qyoA1 GLU 172 HG3 0.02 -0.03 -0.12 -0.04 2.34 2.17 1qyoA1 ASP 173 H 0.02 0.00 -0.38 -0.55 8.40 7.49 1qyoA1 ASP 173 HA 0.02 0.23 0.76 -0.75 4.63 4.89 1qyoA1 ASP 173 HB2 0.01 0.04 0.13 -0.04 2.71 2.85 1qyoA1 ASP 173 HB3 0.01 0.03 0.02 -0.04 2.70 2.72 1qyoA1 GLY 174 H 0.02 0.49 -0.15 -0.55 8.43 8.26 1qyoA1 GLY 174 HA2 0.02 0.04 0.30 -0.51 4.01 3.86 1qyoA1 GLY 174 HA3 0.02 0.15 0.71 -0.51 4.01 4.38 1qyoA1 SER 175 H 0.02 -0.08 -0.17 -0.55 8.46 7.68 1qyoA1 SER 175 HA 0.01 0.19 0.63 -0.75 4.49 4.57 1qyoA1 SER 175 HB2 0.01 0.05 -0.01 -0.04 3.95 3.96 1qyoA1 SER 175 HB3 0.02 -0.06 -0.01 -0.04 3.93 3.84 1qyoA1 VAL 176 H 0.02 0.22 0.15 -0.55 8.24 8.08 1qyoA1 VAL 176 HA 0.03 0.24 0.89 -0.75 4.13 4.54 1qyoA1 VAL 176 HB 0.01 -0.03 0.04 -0.04 2.12 2.10 1qyoA1 VAL 176 HG13 -0.00 -0.02 -0.28 -0.04 0.97 0.62 1qyoA1 VAL 176 HG23 0.00 0.02 -0.24 -0.04 0.95 0.69 1qyoA1 GLN 177 H 0.08 0.86 0.22 -0.55 8.47 9.08 1qyoA1 GLN 177 HA 0.07 0.12 0.85 -0.75 4.36 4.65 1qyoA1 GLN 177 HB2 0.09 -0.04 -0.02 -0.04 2.15 2.14 1qyoA1 GLN 177 HB3 0.17 0.04 0.10 -0.04 2.02 2.30 1qyoA1 GLN 177 HG2 0.17 -0.08 -0.11 -0.04 2.40 2.33 1qyoA1 GLN 177 HG3 0.36 0.05 -0.31 -0.04 2.39 2.45 1qyoA1 GLN 177 HE21 0.13 0.44 0.05 -0.04 6.97 7.55 1qyoA1 GLN 177 HE22 0.22 0.32 0.05 -0.04 7.69 8.23 1qyoA1 LEU 178 H 0.05 0.16 0.15 -0.55 8.37 8.18 1qyoA1 LEU 178 HA -0.03 0.23 0.73 -0.75 4.35 4.53 1qyoA1 LEU 178 HB2 -0.01 0.02 0.07 -0.04 1.64 1.69 1qyoA1 LEU 178 HB3 -0.00 -0.07 0.20 -0.04 1.64 1.72 1qyoA1 LEU 178 HG -0.05 -0.02 -0.12 -0.04 1.64 1.41 1qyoA1 LEU 178 HD13 -0.04 0.03 -0.05 -0.04 0.93 0.83 1qyoA1 LEU 178 HD23 -0.02 0.00 0.00 -0.04 0.89 0.83 1qyoA1 ALA 179 H -0.11 0.62 0.27 -0.55 8.40 8.65 1qyoA1 ALA 179 HA -0.38 0.22 0.75 -0.75 4.34 4.18 1qyoA1 ALA 179 HB3 -0.27 -0.01 -0.03 -0.04 1.41 1.06 1qyoA1 ASP 180 H -0.19 0.58 0.21 -0.55 8.40 8.45 1qyoA1 ASP 180 HA -0.06 0.09 0.83 -0.75 4.63 4.72 1qyoA1 ASP 180 HB2 -0.12 0.03 0.24 -0.04 2.71 2.82 1qyoA1 ASP 180 HB3 -0.08 0.05 0.05 -0.04 2.70 2.68 1qyoA1 HIS 181 H -0.11 0.77 0.49 -0.55 8.41 9.01 1qyoA1 HIS 181 HA -0.26 0.26 1.19 -0.75 4.63 5.06 1qyoA1 HIS 181 HB2 -1.53 -0.02 0.11 -0.04 3.26 1.79 1qyoA1 HIS 181 HB3 -0.95 0.02 -0.13 -0.04 3.20 2.10 1qyoA1 HIS 181 HD2 -0.15 0.03 -0.19 -0.04 6.97 6.61 1qyoA1 HIS 181 HE1 -0.20 -0.04 -0.13 -0.04 7.75 7.34 1qyoA1 TYR 182 H -0.02 0.53 0.37 -0.55 8.29 8.63 1qyoA1 TYR 182 HA -0.01 0.22 1.04 -0.75 4.56 5.07 1qyoA1 TYR 182 HB2 -0.04 -0.03 0.07 -0.04 3.06 3.02 1qyoA1 TYR 182 HB3 -0.04 -0.05 0.23 -0.04 2.98 3.08 1qyoA1 TYR 182 HD2 0.01 0.02 0.09 -0.04 7.15 7.22 1qyoA1 TYR 182 HE2 0.01 -0.02 -0.02 -0.04 6.85 6.77 1qyoA1 GLN 183 H -0.12 0.72 0.41 -0.55 8.47 8.94 1qyoA1 GLN 183 HA -0.13 0.35 1.15 -0.75 4.36 4.97 1qyoA1 GLN 183 HB2 0.19 -0.06 -0.21 -0.04 2.15 2.03 1qyoA1 GLN 183 HB3 0.15 -0.09 0.04 -0.04 2.02 2.09 1qyoA1 GLN 183 HG2 0.08 -0.00 -0.30 -0.04 2.40 2.13 1qyoA1 GLN 183 HG3 0.13 0.07 -0.08 -0.04 2.39 2.47 1qyoA1 GLN 183 HE21 0.30 -0.02 -0.17 -0.04 6.97 7.04 1qyoA1 GLN 183 HE22 0.24 0.01 -0.22 -0.04 7.69 7.68 1qyoA1 GLN 184 H -0.10 0.71 0.41 -0.55 8.47 8.94 1qyoA1 GLN 184 HA -0.16 0.22 0.98 -0.75 4.36 4.65 1qyoA1 GLN 184 HB2 -0.12 -0.04 0.14 -0.04 2.15 2.09 1qyoA1 GLN 184 HB3 -0.08 0.05 0.04 -0.04 2.02 1.98 1qyoA1 GLN 184 HG2 -0.20 0.04 0.07 -0.04 2.40 2.28 1qyoA1 GLN 184 HG3 -0.56 -0.06 -0.29 -0.04 2.39 1.45 1qyoA1 GLN 184 HE21 0.08 -0.02 -0.04 -0.04 6.97 6.95 1qyoA1 GLN 184 HE22 0.08 -0.00 -0.03 -0.04 7.69 7.70 1qyoA1 ASN 185 H -0.15 0.66 0.33 -0.55 8.53 8.83 1qyoA1 ASN 185 HA 0.08 0.43 1.11 -0.75 4.76 5.63 1qyoA1 ASN 185 HB2 -0.34 -0.12 0.05 -0.04 2.88 2.43 1qyoA1 ASN 185 HB3 0.06 0.04 -0.06 -0.04 2.79 2.79 1qyoA1 ASN 185 HD21 0.27 -0.01 -0.14 -0.04 7.03 7.11 1qyoA1 ASN 185 HD22 -0.13 0.03 -0.16 -0.04 7.74 7.44 1qyoA1 THR 186 H 0.16 0.52 0.33 -0.55 8.28 8.75 1qyoA1 THR 186 HA 0.05 0.21 0.79 -0.75 4.39 4.69 1qyoA1 THR 186 HB 0.01 -0.07 -0.08 -0.04 4.32 4.15 1qyoA1 THR 186 HG23 0.07 -0.02 0.02 -0.04 1.22 1.24 1qyoA1 PRO 187 HA 0.23 0.09 0.78 -0.51 4.44 5.03 1qyoA1 PRO 187 HB2 0.10 0.08 0.06 -0.04 2.28 2.48 1qyoA1 PRO 187 HB3 0.15 -0.05 0.13 -0.04 2.02 2.20 1qyoA1 PRO 187 HG2 0.11 0.05 0.10 -0.04 2.03 2.25 1qyoA1 PRO 187 HG3 0.17 0.09 0.12 -0.04 2.03 2.36 1qyoA1 PRO 187 HD2 0.13 0.18 0.17 -0.04 3.68 4.12 1qyoA1 PRO 187 HD3 0.40 0.12 0.12 -0.04 3.65 4.26 1qyoA1 ILE 188 H 0.11 0.61 0.26 -0.55 8.25 8.67 1qyoA1 ILE 188 HA 0.07 0.07 0.64 -0.75 4.18 4.20 1qyoA1 ILE 188 HB 0.05 0.12 -0.10 -0.04 1.89 1.92 1qyoA1 ILE 188 HG12 0.06 -0.04 -0.09 -0.04 1.49 1.38 1qyoA1 ILE 188 HG13 0.09 -0.07 -0.25 -0.04 1.21 0.94 1qyoA1 ILE 188 HG23 0.03 -0.03 -0.06 -0.04 0.93 0.83 1qyoA1 ILE 188 HD13 0.02 0.01 -0.12 -0.04 0.88 0.75 1qyoA1 GLY 189 H 0.05 0.10 0.06 -0.55 8.43 8.10 1qyoA1 GLY 189 HA2 0.03 0.08 0.51 -0.51 4.01 4.12 1qyoA1 GLY 189 HA3 0.03 -0.05 0.34 -0.51 4.01 3.82 1qyoA1 ASP 190 H 0.02 0.05 0.15 -0.55 8.40 8.08 1qyoA1 ASP 190 HA 0.03 0.28 0.75 -0.75 4.63 4.94 1qyoA1 ASP 190 HB2 0.02 -0.01 0.14 -0.04 2.71 2.82 1qyoA1 ASP 190 HB3 0.02 0.04 0.04 -0.04 2.70 2.76 1qyoA1 GLY 191 H 0.02 -0.07 -0.14 -0.55 8.43 7.70 1qyoA1 GLY 191 HA2 0.01 0.05 0.42 -0.51 4.01 3.98 1qyoA1 GLY 191 HA3 0.01 0.01 0.27 -0.51 4.01 3.79 1qyoA1 PRO 192 HA 0.01 0.07 0.52 -0.51 4.44 4.54 1qyoA1 PRO 192 HB2 -0.01 0.05 0.03 -0.04 2.28 2.31 1qyoA1 PRO 192 HB3 0.00 0.00 0.13 -0.04 2.02 2.11 1qyoA1 PRO 192 HG2 -0.01 0.01 0.14 -0.04 2.03 2.13 1qyoA1 PRO 192 HG3 -0.01 -0.00 0.10 -0.04 2.03 2.08 1qyoA1 PRO 192 HD2 -0.00 0.03 0.22 -0.04 3.68 3.89 1qyoA1 PRO 192 HD3 0.00 0.11 0.20 -0.04 3.65 3.93 1qyoA1 VAL 193 H 0.03 0.16 0.19 -0.55 8.24 8.07 1qyoA1 VAL 193 HA -0.04 0.19 0.78 -0.75 4.13 4.30 1qyoA1 VAL 193 HB 0.01 -0.05 0.00 -0.04 2.12 2.04 1qyoA1 VAL 193 HG13 -0.02 0.06 -0.21 -0.04 0.97 0.75 1qyoA1 VAL 193 HG23 0.21 0.04 -0.09 -0.04 0.95 1.06 1qyoA1 LEU 194 H -0.04 0.14 0.04 -0.55 8.37 7.96 1qyoA1 LEU 194 HA -0.01 0.10 0.66 -0.75 4.35 4.34 1qyoA1 LEU 194 HB2 -0.08 -0.05 -0.28 -0.04 1.64 1.19 1qyoA1 LEU 194 HB3 -0.08 0.23 -0.21 -0.04 1.64 1.55 1qyoA1 LEU 194 HG -0.08 -0.08 -0.10 -0.04 1.64 1.35 1qyoA1 LEU 194 HD13 -0.13 0.03 -0.07 -0.04 0.93 0.72 1qyoA1 LEU 194 HD23 -0.07 0.03 -0.05 -0.04 0.89 0.76 1qyoA1 LEU 195 H 0.02 0.19 0.08 -0.55 8.37 8.11 1qyoA1 LEU 195 HA 0.02 0.17 0.67 -0.75 4.35 4.46 1qyoA1 LEU 195 HB2 0.02 -0.04 0.16 -0.04 1.64 1.74 1qyoA1 LEU 195 HB3 0.01 -0.04 -0.01 -0.04 1.64 1.57 1qyoA1 LEU 195 HG 0.00 -0.09 -0.02 -0.04 1.64 1.49 1qyoA1 LEU 195 HD13 -0.02 0.01 -0.24 -0.04 0.93 0.64 1qyoA1 LEU 195 HD23 0.03 0.00 -0.12 -0.04 0.89 0.76 1qyoA1 PRO 196 HA 0.28 0.07 0.51 -0.51 4.44 4.79 1qyoA1 PRO 196 HB2 0.30 0.23 -0.02 -0.04 2.28 2.74 1qyoA1 PRO 196 HB3 0.18 0.19 0.11 -0.04 2.02 2.47 1qyoA1 PRO 196 HG2 0.09 -0.06 -0.18 -0.04 2.03 1.84 1qyoA1 PRO 196 HG3 0.13 -0.02 -0.04 -0.04 2.03 2.06 1qyoA1 PRO 196 HD2 -0.04 0.06 0.12 -0.04 3.68 3.78 1qyoA1 PRO 196 HD3 0.06 0.25 -0.04 -0.04 3.65 3.88 1qyoA1 ASP 197 H 0.25 0.08 0.12 -0.55 8.40 8.30 1qyoA1 ASP 197 HA 0.08 0.06 0.59 -0.75 4.63 4.60 1qyoA1 ASP 197 HB2 -0.23 0.01 0.02 -0.04 2.71 2.47 1qyoA1 ASP 197 HB3 -0.00 -0.00 0.11 -0.04 2.70 2.77 1qyoA1 ASN 198 H 0.06 0.04 0.18 -0.55 8.53 8.25 1qyoA1 ASN 198 HA 0.10 0.31 0.57 -0.75 4.76 4.98 1qyoA1 ASN 198 HB2 0.06 -0.07 0.22 -0.04 2.88 3.06 1qyoA1 ASN 198 HB3 0.09 0.03 0.11 -0.04 2.79 2.98 1qyoA1 ASN 198 HD21 0.03 -0.02 0.06 -0.04 7.03 7.06 1qyoA1 ASN 198 HD22 0.04 -0.01 0.06 -0.04 7.74 7.79 1qyoA1 HIS 199 H 0.02 0.49 0.43 -0.55 8.41 8.80 1qyoA1 HIS 199 HA 0.06 0.06 0.48 -0.75 4.63 4.48 1qyoA1 HIS 199 HB2 -0.14 0.13 0.21 -0.04 3.26 3.43 1qyoA1 HIS 199 HB3 -0.10 0.05 -0.18 -0.04 3.20 2.93 1qyoA1 HIS 199 HD2 -0.15 0.02 -0.06 -0.04 6.97 6.73 1qyoA1 HIS 199 HE1 0.14 0.01 -0.04 -0.04 7.75 7.81 1qyoA1 TYR 200 H -0.18 0.66 0.39 -0.55 8.29 8.62 1qyoA1 TYR 200 HA -0.26 0.35 1.07 -0.75 4.56 4.96 1qyoA1 TYR 200 HB2 -0.52 -0.09 -0.17 -0.04 3.06 2.23 1qyoA1 TYR 200 HB3 -0.28 0.01 -0.23 -0.04 2.98 2.43 1qyoA1 TYR 200 HD2 -0.06 0.01 -0.31 -0.04 7.15 6.76 1qyoA1 TYR 200 HE2 0.00 0.01 -0.10 -0.04 6.85 6.73 1qyoA1 LEU 201 H -0.11 0.36 0.26 -0.55 8.37 8.33 1qyoA1 LEU 201 HA -0.14 0.24 0.84 -0.75 4.35 4.54 1qyoA1 LEU 201 HB2 -0.16 -0.09 0.16 -0.04 1.64 1.50 1qyoA1 LEU 201 HB3 -0.13 0.03 -0.11 -0.04 1.64 1.39 1qyoA1 LEU 201 HG 0.01 0.04 -0.11 -0.04 1.64 1.54 1qyoA1 LEU 201 HD13 -0.04 -0.00 -0.10 -0.04 0.93 0.74 1qyoA1 LEU 201 HD23 0.02 0.02 -0.19 -0.04 0.89 0.69 1qyoA1 SER 202 H -0.07 0.84 0.27 -0.55 8.46 8.95 1qyoA1 SER 202 HA -0.04 0.08 0.69 -0.75 4.49 4.46 1qyoA1 SER 202 HB2 0.14 -0.04 0.07 -0.04 3.95 4.08 1qyoA1 SER 202 HB3 -0.01 0.03 0.23 -0.04 3.93 4.14 1qyoA1 THR 203 H -0.30 0.75 0.44 -0.55 8.28 8.62 1qyoA1 THR 203 HA -0.11 0.35 1.09 -0.75 4.39 4.97 1qyoA1 THR 203 HB -1.03 -0.05 0.08 -0.04 4.32 3.28 1qyoA1 THR 203 HG23 -0.09 -0.01 -0.24 -0.04 1.22 0.83 1qyoA1 GLN 204 H 0.02 0.79 0.33 -0.55 8.47 9.06 1qyoA1 GLN 204 HA 0.07 0.06 0.90 -0.75 4.36 4.63 1qyoA1 GLN 204 HB2 0.14 0.01 0.18 -0.04 2.15 2.44 1qyoA1 GLN 204 HB3 0.09 0.02 0.01 -0.04 2.02 2.10 1qyoA1 GLN 204 HG2 0.03 -0.02 -0.05 -0.04 2.40 2.32 1qyoA1 GLN 204 HG3 0.01 -0.03 -0.39 -0.04 2.39 1.94 1qyoA1 GLN 204 HE21 -0.05 -0.00 -0.06 -0.04 6.97 6.82 1qyoA1 GLN 204 HE22 0.06 0.08 -0.07 -0.04 7.69 7.72 1qyoA1 SER 205 H 0.14 0.19 0.02 -0.55 8.46 8.27 1qyoA1 SER 205 HA -0.02 0.28 1.05 -0.75 4.49 5.04 1qyoA1 SER 205 HB2 -0.33 -0.03 -0.09 -0.04 3.95 3.47 1qyoA1 SER 205 HB3 -0.27 0.01 -0.13 -0.04 3.93 3.50 1qyoA1 ALA 206 H -0.02 0.64 0.29 -0.55 8.40 8.76 1qyoA1 ALA 206 HA 0.02 0.11 0.89 -0.75 4.34 4.60 1qyoA1 ALA 206 HB3 0.04 0.01 0.05 -0.04 1.41 1.47 1qyoA1 LEU 207 H -0.07 0.17 0.13 -0.55 8.37 8.05 1qyoA1 LEU 207 HA -0.09 0.35 1.08 -0.75 4.35 4.93 1qyoA1 LEU 207 HB2 -0.65 0.05 -0.08 -0.04 1.64 0.91 1qyoA1 LEU 207 HB3 -0.55 0.02 -0.00 -0.04 1.64 1.07 1qyoA1 LEU 207 HG -0.12 -0.04 -0.26 -0.04 1.64 1.18 1qyoA1 LEU 207 HD13 -0.24 -0.01 -0.19 -0.04 0.93 0.45 1qyoA1 LEU 207 HD23 -0.17 -0.01 -0.35 -0.04 0.89 0.32 1qyoA1 SER 208 H 0.03 0.56 0.38 -0.55 8.46 8.89 1qyoA1 SER 208 HA 0.21 0.14 0.67 -0.75 4.49 4.76 1qyoA1 SER 208 HB2 0.06 -0.02 0.16 -0.04 3.95 4.12 1qyoA1 SER 208 HB3 0.05 0.07 -0.12 -0.04 3.93 3.89 1qyoA1 LYS 209 H 0.07 0.22 0.20 -0.55 8.42 8.36 1qyoA1 LYS 209 HA -0.04 0.13 0.90 -0.75 4.32 4.56 1qyoA1 LYS 209 HB2 0.01 -0.01 0.02 -0.04 1.87 1.84 1qyoA1 LYS 209 HB3 0.05 0.11 -0.02 -0.04 1.79 1.89 1qyoA1 LYS 209 HG2 -0.16 -0.07 -0.18 -0.04 1.46 1.01 1qyoA1 LYS 209 HG3 -0.20 0.03 -0.02 -0.04 1.46 1.23 1qyoA1 LYS 209 HD2 -0.70 0.02 0.05 -0.04 1.69 1.02 1qyoA1 LYS 209 HD3 -0.54 0.07 0.01 -0.04 1.68 1.17 1qyoA1 LYS 209 HE2 -1.16 -0.05 -0.01 -0.04 2.99 1.72 1qyoA1 LYS 209 HE3 -0.44 -0.01 0.03 -0.04 2.99 2.53 1qyoA1 ASP 210 H 0.86 0.20 0.10 -0.55 8.40 9.01 1qyoA1 ASP 210 HA 0.03 0.17 0.69 -0.75 4.63 4.76 1qyoA1 ASP 210 HB2 -0.03 0.04 0.04 -0.04 2.71 2.72 1qyoA1 ASP 210 HB3 -0.31 0.02 0.17 -0.04 2.70 2.54 1qyoA1 PRO 211 HA 0.02 0.13 0.41 -0.51 4.44 4.48 1qyoA1 PRO 211 HB2 -0.00 0.04 0.02 -0.04 2.28 2.29 1qyoA1 PRO 211 HB3 0.01 0.04 0.10 -0.04 2.02 2.13 1qyoA1 PRO 211 HG2 -0.01 -0.01 0.06 -0.04 2.03 2.03 1qyoA1 PRO 211 HG3 0.00 0.06 0.07 -0.04 2.03 2.12 1qyoA1 PRO 211 HD2 0.00 0.05 0.28 -0.04 3.68 3.97 1qyoA1 PRO 211 HD3 0.02 0.26 0.18 -0.04 3.65 4.07 1qyoA1 ASN 212 H -0.04 0.02 -0.38 -0.55 8.53 7.58 1qyoA1 ASN 212 HA -0.03 0.21 0.67 -0.75 4.76 4.85 1qyoA1 ASN 212 HB2 -0.05 -0.03 -0.01 -0.04 2.88 2.76 1qyoA1 ASN 212 HB3 -0.04 0.01 0.10 -0.04 2.79 2.82 1qyoA1 ASN 212 HD21 -0.02 0.02 -0.04 -0.04 7.03 6.95 1qyoA1 ASN 212 HD22 -0.03 -0.01 -0.02 -0.04 7.74 7.64 1qyoA1 GLU 213 H -0.12 0.41 -0.27 -0.55 8.60 8.08 1qyoA1 GLU 213 HA -0.14 0.07 0.85 -0.75 4.29 4.32 1qyoA1 GLU 213 HB2 -0.36 -0.08 0.00 -0.04 2.09 1.62 1qyoA1 GLU 213 HB3 -0.83 0.09 0.15 -0.04 1.99 1.36 1qyoA1 GLU 213 HG2 -0.71 -0.02 -0.07 -0.04 2.34 1.50 1qyoA1 GLU 213 HG3 -0.36 0.17 -0.22 -0.04 2.34 1.89 1qyoA1 LYS 214 H -0.06 0.09 0.18 -0.55 8.42 8.07 1qyoA1 LYS 214 HA 0.01 0.19 0.61 -0.75 4.32 4.37 1qyoA1 LYS 214 HB2 -0.01 -0.03 0.07 -0.04 1.87 1.86 1qyoA1 LYS 214 HB3 0.00 -0.00 0.06 -0.04 1.79 1.81 1qyoA1 LYS 214 HG2 -0.01 0.02 -0.05 -0.04 1.46 1.38 1qyoA1 LYS 214 HG3 -0.02 0.02 -0.17 -0.04 1.46 1.25 1qyoA1 LYS 214 HD2 -0.01 -0.01 0.02 -0.04 1.69 1.64 1qyoA1 LYS 214 HD3 -0.01 -0.02 -0.00 -0.04 1.68 1.61 1qyoA1 LYS 214 HE2 -0.01 -0.01 -0.02 -0.04 2.99 2.91 1qyoA1 LYS 214 HE3 -0.02 0.06 -0.02 -0.04 2.99 2.97 1qyoA1 ARG 215 H -0.02 -0.05 -0.01 -0.55 8.46 7.83 1qyoA1 ARG 215 HA 0.07 0.11 0.57 -0.75 4.34 4.33 1qyoA1 ARG 215 HB2 0.03 -0.05 0.00 -0.04 1.90 1.84 1qyoA1 ARG 215 HB3 0.10 0.13 0.07 -0.04 1.80 2.06 1qyoA1 ARG 215 HG2 0.04 0.06 0.03 -0.04 1.67 1.75 1qyoA1 ARG 215 HG3 0.01 -0.10 0.00 -0.04 1.67 1.54 1qyoA1 ARG 215 HD2 0.04 0.05 -0.02 -0.04 3.22 3.25 1qyoA1 ARG 215 HD3 0.02 0.01 -0.00 -0.04 3.22 3.21 1qyoA1 ASP 216 H 0.15 0.18 0.18 -0.55 8.40 8.36 1qyoA1 ASP 216 HA 0.23 0.07 0.55 -0.75 4.63 4.72 1qyoA1 ASP 216 HB2 0.15 0.03 0.24 -0.04 2.71 3.09 1qyoA1 ASP 216 HB3 0.30 0.02 0.33 -0.04 2.70 3.30 1qyoA1 HIS 217 H -0.02 0.22 0.29 -0.55 8.41 8.36 1qyoA1 HIS 217 HA -0.31 0.12 0.84 -0.75 4.63 4.53 1qyoA1 HIS 217 HB2 -0.18 0.10 0.17 -0.04 3.26 3.31 1qyoA1 HIS 217 HB3 -0.05 -0.02 -0.25 -0.04 3.20 2.83 1qyoA1 HIS 217 HD2 -0.13 -0.01 -0.12 -0.04 6.97 6.66 1qyoA1 HIS 217 HE1 -0.06 0.17 0.06 -0.04 7.75 7.87 1qyoA1 MET 218 H -0.43 0.58 0.30 -0.55 8.47 8.37 1qyoA1 MET 218 HA -0.43 0.19 0.79 -0.75 4.52 4.32 1qyoA1 MET 218 HB2 -1.23 0.03 -0.14 -0.04 2.15 0.77 1qyoA1 MET 218 HB3 -0.71 -0.07 -0.02 -0.04 2.03 1.19 1qyoA1 MET 218 HG2 0.01 0.00 -0.49 -0.04 2.63 2.11 1qyoA1 MET 218 HG3 -0.01 0.05 -0.04 -0.04 2.56 2.52 1qyoA1 MET 218 HE3 0.07 -0.02 -0.24 -0.04 2.10 1.87 1qyoA1 VAL 219 H -0.04 0.62 0.30 -0.55 8.24 8.58 1qyoA1 VAL 219 HA -0.06 0.17 0.94 -0.75 4.13 4.43 1qyoA1 VAL 219 HB 0.02 -0.05 -0.12 -0.04 2.12 1.93 1qyoA1 VAL 219 HG13 -0.03 0.01 -0.16 -0.04 0.97 0.75 1qyoA1 VAL 219 HG23 0.07 -0.01 -0.17 -0.04 0.95 0.79 1qyoA1 LEU 220 H -0.06 0.92 0.39 -0.55 8.37 9.08 1qyoA1 LEU 220 HA -0.02 0.32 1.09 -0.75 4.35 4.99 1qyoA1 LEU 220 HB2 0.13 -0.04 -0.18 -0.04 1.64 1.51 1qyoA1 LEU 220 HB3 0.19 0.02 0.02 -0.04 1.64 1.83 1qyoA1 LEU 220 HG 0.00 0.01 -0.45 -0.04 1.64 1.15 1qyoA1 LEU 220 HD13 -0.08 0.01 -0.18 -0.04 0.93 0.63 1qyoA1 LEU 220 HD23 0.16 -0.02 -0.19 -0.04 0.89 0.80 1qyoA1 LEU 221 H -0.04 0.63 0.29 -0.55 8.37 8.70 1qyoA1 LEU 221 HA -0.14 0.29 0.99 -0.75 4.35 4.73 1qyoA1 LEU 221 HB2 -0.04 -0.02 0.01 -0.04 1.64 1.55 1qyoA1 LEU 221 HB3 -0.00 -0.03 0.19 -0.04 1.64 1.75 1qyoA1 LEU 221 HG -0.04 0.00 -0.20 -0.04 1.64 1.36 1qyoA1 LEU 221 HD13 -0.19 0.04 0.01 -0.04 0.93 0.75 1qyoA1 LEU 221 HD23 0.15 -0.01 -0.05 -0.04 0.89 0.94 1qyoA1 GLU 222 H -0.25 0.67 0.30 -0.55 8.60 8.77 1qyoA1 GLU 222 HA -0.07 0.32 1.14 -0.75 4.29 4.92 1qyoA1 GLU 222 HB2 -0.07 -0.10 -0.23 -0.04 2.09 1.65 1qyoA1 GLU 222 HB3 -0.09 0.00 -0.04 -0.04 1.99 1.82 1qyoA1 GLU 222 HG2 -0.04 0.05 -0.34 -0.04 2.34 1.96 1qyoA1 GLU 222 HG3 -0.04 0.06 -0.22 -0.04 2.34 2.11 1qyoA1 PHE 223 H 0.09 0.65 0.33 -0.55 8.34 8.85 1qyoA1 PHE 223 HA 0.01 0.44 1.01 -0.75 4.62 5.32 1qyoA1 PHE 223 HB2 -0.01 -0.07 0.18 -0.04 3.15 3.21 1qyoA1 PHE 223 HB3 -0.00 0.02 0.02 -0.04 3.06 3.07 1qyoA1 PHE 223 HD2 0.02 0.11 -0.09 -0.04 7.28 7.28 1qyoA1 PHE 223 HE2 0.02 -0.01 -0.08 -0.04 7.38 7.26 1qyoA1 PHE 223 HZ -0.01 -0.04 -0.07 -0.04 7.32 7.16 1qyoA1 VAL 224 H 0.08 0.75 0.31 -0.55 8.24 8.83 1qyoA1 VAL 224 HA -0.02 0.33 1.01 -0.75 4.13 4.69 1qyoA1 VAL 224 HB -0.01 -0.03 -0.01 -0.04 2.12 2.02 1qyoA1 VAL 224 HG13 -0.10 -0.02 -0.22 -0.04 0.97 0.59 1qyoA1 VAL 224 HG23 -0.04 0.01 -0.35 -0.04 0.95 0.53 1qyoA1 THR 225 H -0.05 0.60 0.25 -0.55 8.28 8.53 1qyoA1 THR 225 HA -0.07 0.19 1.07 -0.75 4.39 4.83 1qyoA1 THR 225 HB -0.04 -0.08 0.09 -0.04 4.32 4.25 1qyoA1 THR 225 HG23 -0.06 0.05 -0.02 -0.04 1.22 1.14 1qyoA1 ALA 226 H -0.30 0.76 0.31 -0.55 8.40 8.62 1qyoA1 ALA 226 HA -0.32 0.20 0.82 -0.75 4.34 4.29 1qyoA1 ALA 226 HB3 -0.92 -0.02 0.09 -0.04 1.41 0.53 1qyoA1 ALA 227 H -0.42 0.69 0.48 -0.55 8.40 8.61 1qyoA1 ALA 227 HA -0.22 0.07 0.55 -0.75 4.34 3.99 1qyoA1 ALA 227 HB3 -0.44 0.00 0.00 -0.04 1.41 0.93 1qyoA1 GLY 228 H -0.15 0.16 0.15 -0.55 8.43 8.05 1qyoA1 GLY 228 HA2 0.09 0.01 0.33 -0.51 4.01 3.94 1qyoA1 GLY 228 HA3 -0.06 0.12 0.76 -0.51 4.01 4.33 1qyoA1 ILE 229 H 0.01 0.08 -0.09 -0.55 8.25 7.70 1qyoA1 ILE 229 HA 0.03 0.18 0.97 -0.75 4.18 4.60 1qyoA1 ILE 229 HB -0.06 -0.06 -0.02 -0.04 1.89 1.71 1qyoA1 ILE 229 HG12 -0.10 -0.01 0.04 -0.04 1.49 1.38 1qyoA1 ILE 229 HG13 -0.05 0.11 -0.25 -0.04 1.21 0.98 1qyoA1 ILE 229 HG23 0.06 -0.00 -0.13 -0.04 0.93 0.81 1qyoA1 ILE 229 HD13 -0.65 -0.00 -0.15 -0.04 0.88 0.03 1qyoA1 THR 230 H 0.05 0.16 0.12 -0.55 8.28 8.06 1qyoA1 THR 230 HA -0.02 0.02 0.46 -0.75 4.39 4.09 1qyoA1 THR 230 HB -0.03 0.03 0.03 -0.04 4.32 4.31 1qyoA1 THR 230 HG23 0.00 0.01 0.04 -0.04 1.22 1.23 1qyoA1 HIS 231 H -0.35 0.21 0.27 -0.55 8.41 7.99 1qyoA1 HIS 231 HA -0.01 0.22 0.73 -0.75 4.63 4.81 1qyoA1 HIS 231 HB2 -0.21 -0.11 0.13 -0.04 3.26 3.03 1qyoA1 HIS 231 HB3 -0.24 0.18 -0.07 -0.04 3.20 3.03 1qyoA1 HIS 231 HD2 -0.08 0.27 0.03 -0.04 6.97 7.14 1qyoA1 HIS 231 HE1 -0.06 0.03 -0.03 -0.04 7.75 7.65 1qyoA1 GLY 232 H 0.07 0.24 0.11 -0.55 8.43 8.31 1qyoA1 GLY 232 HA2 -0.02 0.21 0.86 -0.51 4.01 4.55 1qyoA1 GLY 232 HA3 0.01 0.11 0.38 -0.51 4.01 3.99 1qyoA1 MET 233 H 0.30 0.12 -0.23 -0.55 8.47 8.12 1qyoA1 MET 233 HA 0.03 0.14 0.44 -0.75 4.52 4.38 1qyoA1 MET 233 HB2 0.22 0.02 0.03 -0.04 2.15 2.38 1qyoA1 MET 233 HB3 0.12 0.07 0.04 -0.04 2.03 2.22 1qyoA1 MET 233 HG2 -0.03 -0.12 0.04 -0.04 2.63 2.47 1qyoA1 MET 233 HG3 -0.37 0.03 0.02 -0.04 2.56 2.21 1qyoA1 MET 233 HE3 0.01 0.01 -0.05 -0.04 2.10 2.03 1qyoA1 ASP 234 H 0.10 0.10 -0.21 -0.55 8.40 7.84 1qyoA1 ASP 234 HA 0.28 0.13 0.45 -0.75 4.63 4.73 1qyoA1 ASP 234 HB2 0.02 -0.01 0.05 -0.04 2.71 2.74 1qyoA1 ASP 234 HB3 0.06 0.08 0.03 -0.04 2.70 2.83 1qyoA1 GLU 235 H 0.02 0.18 -0.38 -0.55 8.60 7.86 1qyoA1 GLU 235 HA 0.00 0.13 0.39 -0.75 4.29 4.06 1qyoA1 GLU 235 HB2 -0.01 -0.07 0.09 -0.04 2.09 2.05 1qyoA1 GLU 235 HB3 -0.03 0.09 0.03 -0.04 1.99 2.04 1qyoA1 GLU 235 HG2 -0.02 0.02 0.06 -0.04 2.34 2.36 1qyoA1 GLU 235 HG3 -0.01 -0.01 0.05 -0.04 2.34 2.33 1qyoA1 LEU 236 H -0.14 0.20 -0.39 -0.55 8.37 7.50 1qyoA1 LEU 236 HA -0.19 0.06 0.39 -0.75 4.35 3.86 1qyoA1 LEU 236 HB2 -0.89 0.13 0.03 -0.04 1.64 0.87 1qyoA1 LEU 236 HB3 -0.48 -0.04 0.10 -0.04 1.64 1.18 1qyoA1 LEU 236 HG -0.14 -0.01 0.08 -0.04 1.64 1.52 1qyoA1 LEU 236 HD13 -0.15 -0.01 0.04 -0.04 0.93 0.77 1qyoA1 LEU 236 HD23 -0.11 -0.01 -0.02 -0.04 0.89 0.72 1qyoA1 TYR 237 H -0.04 0.32 -0.63 -0.55 8.29 7.40 1qyoA1 TYR 237 HA 0.00 0.20 0.67 -0.75 4.56 4.68 1qyoA1 TYR 237 HB2 0.01 0.06 0.05 -0.04 3.06 3.14 1qyoA1 TYR 237 HB3 0.01 -0.01 0.04 -0.04 2.98 2.97 1qyoA1 TYR 237 HD2 0.01 0.01 -0.02 -0.04 7.15 7.10 1qyoA1 TYR 237 HE2 0.01 -0.03 -0.05 -0.04 6.85 6.73