============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 30 rings ring int. center anis. iso. PHE 9 1.000 16.348 -41.404 0.248 -99.200 -91.000 HIS 31 0.900 9.072 -38.049 -13.943 -99.200 -91.000 PHE 43 1.000 3.952 -26.104 7.087 -99.200 -91.000 PHE 44 1.000 7.055 -17.443 4.654 -99.200 -91.000 PHE 57 1.000 13.702 -2.532 3.295 -99.200 -91.000 TYR 60 0.840 6.384 -11.897 5.504 -99.200 -91.000 TRP 75 1.040 4.968 -38.419 4.091 -99.200 -91.000 TRP6 75 1.020 6.997 -39.505 4.550 -99.200 -91.000 HIS 80 0.900 -0.678 -47.000 9.659 -99.200 -91.000 PHE 96 1.000 12.639 -18.618 2.971 -99.200 -91.000 PHE 99 1.000 19.071 -28.281 2.934 -99.200 -91.000 TYR 101 0.840 13.473 -25.923 12.681 -99.200 -91.000 TRP 108 1.040 17.818 -32.064 6.106 -99.200 -91.000 TRP6 108 1.020 15.688 -31.612 5.285 -99.200 -91.000 TYR 112 0.840 19.402 -33.676 -4.406 -99.200 -91.000 PHE 113 1.000 21.051 -23.589 -0.815 -99.200 -91.000 TYR 118 0.840 21.916 -8.243 -6.721 -99.200 -91.000 TYR 130 0.840 7.264 -13.544 -3.340 -99.200 -91.000 TYR 138 0.840 10.807 -7.650 1.404 -99.200 -91.000 PHE 139 1.000 16.838 -9.855 -4.951 -99.200 -91.000 HIS 142 0.900 13.980 -9.420 5.059 -99.200 -91.000 TRP 144 1.040 22.086 -11.039 -2.623 -99.200 -91.000 TRP6 144 1.020 21.621 -12.976 -3.896 -99.200 -91.000 TYR 146 0.840 21.085 -17.073 -1.384 -99.200 -91.000 TYR 149 0.840 19.426 -21.143 4.010 -99.200 -91.000 TRP 157 1.040 22.723 -32.108 5.772 -99.200 -91.000 TRP6 157 1.020 22.207 -30.498 7.441 -99.200 -91.000 TYR 161 0.840 26.005 -26.155 -1.790 -99.200 -91.000 PHE 172 1.000 12.837 -35.750 -13.643 -99.200 -91.000 TYR 176 0.840 14.530 -40.755 -11.729 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2qt1A1 LEU -4 HA 0.00 -0.10 0.18 -0.75 4.35 3.68 2qt1A1 LEU -4 HB2 -0.00 -0.03 -0.04 -0.04 1.64 1.53 2qt1A1 LEU -4 HB3 0.00 0.08 -0.09 -0.04 1.64 1.59 2qt1A1 LEU -4 HG 0.00 -0.03 0.02 -0.04 1.64 1.59 2qt1A1 LEU -4 HD13 0.00 0.00 -0.01 -0.04 0.93 0.88 2qt1A1 LEU -4 HD23 0.00 -0.00 0.02 -0.04 0.89 0.87 2qt1A1 VAL -3 H -0.00 0.05 0.06 -0.55 8.24 7.80 2qt1A1 VAL -3 HA -0.00 0.11 0.63 -0.75 4.13 4.11 2qt1A1 VAL -3 HB -0.00 -0.04 0.13 -0.04 2.12 2.17 2qt1A1 VAL -3 HG13 -0.00 0.04 -0.05 -0.04 0.97 0.92 2qt1A1 VAL -3 HG23 -0.00 -0.02 0.04 -0.04 0.95 0.93 2qt1A1 PRO -2 HA -0.01 -0.00 0.48 -0.51 4.44 4.40 2qt1A1 PRO -2 HB2 -0.01 -0.02 0.06 -0.04 2.28 2.27 2qt1A1 PRO -2 HB3 -0.01 0.03 0.11 -0.04 2.02 2.12 2qt1A1 PRO -2 HG2 -0.01 -0.02 0.11 -0.04 2.03 2.07 2qt1A1 PRO -2 HG3 -0.00 0.07 0.11 -0.04 2.03 2.16 2qt1A1 PRO -2 HD2 -0.01 0.01 0.23 -0.04 3.68 3.87 2qt1A1 PRO -2 HD3 -0.00 0.32 0.37 -0.04 3.65 4.29 2qt1A1 ARG -1 H -0.01 0.08 0.21 -0.55 8.46 8.20 2qt1A1 ARG -1 HA -0.01 0.09 0.75 -0.75 4.34 4.42 2qt1A1 ARG -1 HB2 -0.00 0.00 0.09 -0.04 1.90 1.95 2qt1A1 ARG -1 HB3 -0.01 -0.03 0.11 -0.04 1.80 1.83 2qt1A1 ARG -1 HG2 0.00 0.01 0.04 -0.04 1.67 1.69 2qt1A1 ARG -1 HG3 -0.00 0.07 0.08 -0.04 1.67 1.78 2qt1A1 ARG -1 HD2 0.00 -0.02 0.22 -0.04 3.22 3.39 2qt1A1 ARG -1 HD3 0.00 -0.04 0.03 -0.04 3.22 3.18 2qt1A1 GLY 0 H -0.02 0.10 0.16 -0.55 8.43 8.12 2qt1A1 GLY 0 HA2 -0.05 0.09 0.38 -0.51 4.01 3.92 2qt1A1 GLY 0 HA3 -0.06 0.25 0.84 -0.51 4.01 4.53 2qt1A1 SER 1 H -0.03 0.03 -0.06 -0.55 8.46 7.85 2qt1A1 SER 1 HA -0.08 0.21 0.64 -0.75 4.49 4.50 2qt1A1 SER 1 HB2 -0.05 -0.02 0.04 -0.04 3.95 3.89 2qt1A1 SER 1 HB3 -0.05 0.02 -0.07 -0.04 3.93 3.79 2qt1A1 LYS 2 H -0.01 -0.10 -0.01 -0.55 8.42 7.74 2qt1A1 LYS 2 HA 0.01 0.07 0.55 -0.75 4.32 4.20 2qt1A1 LYS 2 HB2 0.03 -0.06 0.04 -0.04 1.87 1.84 2qt1A1 LYS 2 HB3 0.06 0.09 -0.05 -0.04 1.79 1.85 2qt1A1 LYS 2 HG2 0.02 0.03 0.02 -0.04 1.46 1.49 2qt1A1 LYS 2 HG3 0.01 -0.07 0.03 -0.04 1.46 1.39 2qt1A1 THR 3 H 0.07 0.18 0.21 -0.55 8.28 8.19 2qt1A1 THR 3 HA 0.22 0.30 0.59 -0.75 4.39 4.75 2qt1A1 THR 3 HB 0.53 -0.04 -0.01 -0.04 4.32 4.76 2qt1A1 THR 3 HG23 0.03 0.03 -0.29 -0.04 1.22 0.94 2qt1A1 PHE 4 H 0.37 0.70 0.24 -0.55 8.34 9.10 2qt1A1 PHE 4 HA 0.06 0.11 0.75 -0.75 4.62 4.79 2qt1A1 PHE 4 HB2 0.08 0.05 -0.07 -0.04 3.15 3.16 2qt1A1 PHE 4 HB3 0.09 -0.01 0.08 -0.04 3.06 3.18 2qt1A1 PHE 4 HD2 0.06 -0.02 -0.19 -0.04 7.28 7.09 2qt1A1 PHE 4 HE2 0.06 0.04 -0.16 -0.04 7.38 7.28 2qt1A1 PHE 4 HZ 0.05 -0.00 -0.23 -0.04 7.32 7.10 2qt1A1 ILE 5 H -0.39 0.23 0.18 -0.55 8.25 7.73 2qt1A1 ILE 5 HA -0.03 0.33 1.07 -0.75 4.18 4.79 2qt1A1 ILE 5 HB -0.18 0.22 0.16 -0.04 1.89 2.05 2qt1A1 ILE 5 HG12 -0.14 0.01 -0.16 -0.04 1.49 1.16 2qt1A1 ILE 5 HG13 0.01 -0.08 -0.39 -0.04 1.21 0.71 2qt1A1 ILE 5 HG23 -0.12 -0.03 -0.18 -0.04 0.93 0.56 2qt1A1 ILE 5 HD13 -0.01 0.02 -0.08 -0.04 0.88 0.77 2qt1A1 ILE 6 H 0.12 0.83 0.47 -0.55 8.25 9.12 2qt1A1 ILE 6 HA 0.22 0.00 1.06 -0.75 4.18 4.71 2qt1A1 ILE 6 HB 0.21 0.00 0.13 -0.04 1.89 2.19 2qt1A1 ILE 6 HG12 0.48 0.00 -0.15 -0.04 1.49 1.78 2qt1A1 ILE 6 HG13 0.46 0.00 -0.34 -0.04 1.21 1.28 2qt1A1 ILE 6 HG23 0.35 0.00 -0.26 -0.04 0.93 0.99 2qt1A1 ILE 6 HD13 0.24 0.00 -0.17 -0.04 0.88 0.91 2qt1A1 GLY 7 H 0.23 0.77 0.41 -0.55 8.43 9.29 2qt1A1 GLY 7 HA2 0.13 0.28 1.02 -0.51 4.01 4.93 2qt1A1 GLY 7 HA3 -0.43 0.01 0.40 -0.51 4.01 3.48 2qt1A1 ILE 8 H 0.02 0.68 0.35 -0.55 8.25 8.75 2qt1A1 ILE 8 HA 0.15 0.24 0.95 -0.75 4.18 4.76 2qt1A1 ILE 8 HB 0.05 -0.10 0.15 -0.04 1.89 1.96 2qt1A1 ILE 8 HG12 0.22 0.05 -0.10 -0.04 1.49 1.62 2qt1A1 ILE 8 HG13 0.18 -0.01 -0.43 -0.04 1.21 0.92 2qt1A1 ILE 8 HG23 0.04 -0.02 -0.11 -0.04 0.93 0.80 2qt1A1 ILE 8 HD13 0.08 -0.01 -0.16 -0.04 0.88 0.75 2qt1A1 SER 9 H -0.09 0.69 0.30 -0.55 8.46 8.81 2qt1A1 SER 9 HA -0.25 0.26 0.91 -0.75 4.49 4.66 2qt1A1 SER 9 HB2 -1.01 -0.05 -0.01 -0.04 3.95 2.84 2qt1A1 SER 9 HB3 -0.54 0.05 0.08 -0.04 3.93 3.49 2qt1A1 GLY 10 H -0.37 0.25 0.21 -0.55 8.43 7.97 2qt1A1 GLY 10 HA2 -1.72 0.06 0.37 -0.51 4.01 2.21 2qt1A1 GLY 10 HA3 -0.46 0.08 0.88 -0.51 4.01 4.00 2qt1A1 VAL 11 H -0.10 0.32 0.25 -0.55 8.24 8.16 2qt1A1 VAL 11 HA -0.06 0.10 0.57 -0.75 4.13 3.99 2qt1A1 VAL 11 HB -0.64 0.01 0.21 -0.04 2.12 1.65 2qt1A1 VAL 11 HG13 -0.01 0.06 -0.12 -0.04 0.97 0.86 2qt1A1 VAL 11 HG23 -0.51 0.03 0.09 -0.04 0.95 0.52 2qt1A1 THR 12 H -0.02 0.15 0.18 -0.55 8.28 8.04 2qt1A1 THR 12 HA 0.04 -0.04 0.46 -0.75 4.39 4.10 2qt1A1 THR 12 HB -0.01 0.06 0.14 -0.04 4.32 4.46 2qt1A1 THR 12 HG23 0.15 0.01 -0.02 -0.04 1.22 1.32 2qt1A1 ASN 13 H 0.06 0.07 0.16 -0.55 8.53 8.27 2qt1A1 ASN 13 HA 0.04 -0.06 0.32 -0.75 4.76 4.30 2qt1A1 ASN 13 HB2 0.07 0.17 -0.20 -0.04 2.88 2.88 2qt1A1 ASN 13 HB3 0.03 0.02 0.15 -0.04 2.79 2.95 2qt1A1 ASN 13 HD21 0.02 0.06 -0.08 -0.04 7.03 6.99 2qt1A1 ASN 13 HD22 0.01 -0.01 -0.06 -0.04 7.74 7.64 2qt1A1 SER 14 H 0.02 0.08 -0.15 -0.55 8.46 7.86 2qt1A1 SER 14 HA 0.02 0.29 0.75 -0.75 4.49 4.80 2qt1A1 SER 14 HB2 0.02 -0.10 -0.12 -0.04 3.95 3.71 2qt1A1 SER 14 HB3 0.01 0.02 -0.29 -0.04 3.93 3.62 2qt1A1 GLY 15 H 0.02 -0.05 -0.12 -0.55 8.43 7.73 2qt1A1 GLY 15 HA2 0.01 -0.00 0.20 -0.51 4.01 3.71 2qt1A1 GLY 15 HA3 0.02 0.31 0.59 -0.51 4.01 4.42 2qt1A1 LYS 16 H 0.01 0.02 -0.04 -0.55 8.42 7.85 2qt1A1 LYS 16 HA 0.01 0.19 0.08 -0.75 4.32 3.85 2qt1A1 LYS 16 HB2 0.02 -0.11 -0.01 -0.04 1.87 1.74 2qt1A1 LYS 16 HB3 0.00 0.10 -0.13 -0.04 1.79 1.72 2qt1A1 LYS 16 HG2 -0.05 0.14 -0.28 -0.04 1.46 1.23 2qt1A1 LYS 16 HG3 -0.02 -0.13 -0.18 -0.04 1.46 1.09 2qt1A1 LYS 16 HD2 -0.06 0.08 -0.34 -0.04 1.69 1.33 2qt1A1 LYS 16 HD3 -0.11 0.07 -0.63 -0.04 1.68 0.97 2qt1A1 LYS 16 HE2 0.05 -0.10 -0.17 -0.04 2.99 2.72 2qt1A1 LYS 16 HE3 0.08 -0.04 -0.40 -0.04 2.99 2.58 2qt1A1 THR 17 H 0.02 0.02 -0.09 -0.55 8.28 7.68 2qt1A1 THR 17 HA 0.03 0.12 0.29 -0.75 4.39 4.08 2qt1A1 THR 17 HB 0.02 -0.04 0.04 -0.04 4.32 4.30 2qt1A1 THR 17 HG23 0.02 0.04 -0.12 -0.04 1.22 1.12 2qt1A1 THR 18 H 0.02 -0.01 -0.31 -0.55 8.28 7.43 2qt1A1 THR 18 HA 0.01 0.11 0.37 -0.75 4.39 4.12 2qt1A1 THR 18 HB 0.02 0.06 0.01 -0.04 4.32 4.36 2qt1A1 THR 18 HG23 0.01 0.02 -0.10 -0.04 1.22 1.10 2qt1A1 LEU 19 H 0.03 0.51 -0.20 -0.55 8.37 8.16 2qt1A1 LEU 19 HA 0.08 0.03 0.45 -0.75 4.35 4.15 2qt1A1 LEU 19 HB2 0.04 0.03 0.03 -0.04 1.64 1.70 2qt1A1 LEU 19 HB3 0.04 0.06 0.06 -0.04 1.64 1.75 2qt1A1 LEU 19 HG 0.04 0.02 -0.32 -0.04 1.64 1.34 2qt1A1 LEU 19 HD13 0.08 -0.01 -0.14 -0.04 0.93 0.81 2qt1A1 LEU 19 HD23 -0.02 -0.01 -0.14 -0.04 0.89 0.68 2qt1A1 ALA 20 H 0.05 0.54 -0.13 -0.55 8.40 8.31 2qt1A1 ALA 20 HA 0.08 0.04 0.38 -0.75 4.34 4.08 2qt1A1 ALA 20 HB3 0.05 0.01 0.02 -0.04 1.41 1.45 2qt1A1 LYS 21 H 0.03 0.48 -0.24 -0.55 8.42 8.14 2qt1A1 LYS 21 HA 0.03 0.06 0.39 -0.75 4.32 4.04 2qt1A1 LYS 21 HB2 0.01 0.03 0.13 -0.04 1.87 2.00 2qt1A1 LYS 21 HB3 -0.00 -0.01 0.01 -0.04 1.79 1.75 2qt1A1 LYS 21 HG2 0.02 0.00 -0.02 -0.04 1.46 1.42 2qt1A1 LYS 21 HG3 0.02 0.12 0.04 -0.04 1.46 1.60 2qt1A1 LYS 21 HD2 0.01 -0.08 -0.11 -0.04 1.69 1.46 2qt1A1 LYS 21 HD3 -0.00 0.02 -0.03 -0.04 1.68 1.62 2qt1A1 LYS 21 HE2 0.01 0.05 -0.03 -0.04 2.99 2.97 2qt1A1 LYS 21 HE3 0.02 -0.03 -0.05 -0.04 2.99 2.89 2qt1A1 ASN 22 H 0.03 0.50 -0.18 -0.55 8.53 8.34 2qt1A1 ASN 22 HA -0.08 0.04 0.38 -0.75 4.76 4.34 2qt1A1 ASN 22 HB2 0.04 0.04 0.11 -0.04 2.88 3.03 2qt1A1 ASN 22 HB3 -0.38 -0.04 -0.04 -0.04 2.79 2.29 2qt1A1 ASN 22 HD21 -0.02 -0.12 -0.10 -0.04 7.03 6.75 2qt1A1 ASN 22 HD22 0.02 -0.02 -0.14 -0.04 7.74 7.56 2qt1A1 LEU 23 H 0.16 0.57 -0.15 -0.55 8.37 8.39 2qt1A1 LEU 23 HA 0.50 0.04 0.49 -0.75 4.35 4.63 2qt1A1 LEU 23 HB2 0.15 0.06 0.06 -0.04 1.64 1.87 2qt1A1 LEU 23 HB3 0.20 0.01 -0.12 -0.04 1.64 1.69 2qt1A1 LEU 23 HG 0.27 0.01 -0.01 -0.04 1.64 1.87 2qt1A1 LEU 23 HD13 0.04 -0.03 -0.17 -0.04 0.93 0.73 2qt1A1 LEU 23 HD23 0.21 -0.01 -0.08 -0.04 0.89 0.97 2qt1A1 GLN 24 H 0.10 0.54 -0.18 -0.55 8.47 8.39 2qt1A1 GLN 24 HA 0.09 0.05 0.34 -0.75 4.36 4.09 2qt1A1 GLN 24 HB2 0.06 -0.03 -0.03 -0.04 2.15 2.11 2qt1A1 GLN 24 HB3 0.04 0.03 0.10 -0.04 2.02 2.15 2qt1A1 GLN 24 HG2 0.03 0.00 -0.21 -0.04 2.40 2.18 2qt1A1 GLN 24 HG3 0.05 0.13 -0.08 -0.04 2.39 2.45 2qt1A1 GLN 24 HE21 0.04 -0.16 0.07 -0.04 6.97 6.88 2qt1A1 GLN 24 HE22 0.06 0.60 0.17 -0.04 7.69 8.48 2qt1A1 LYS 25 H -0.01 0.39 -0.31 -0.55 8.42 7.93 2qt1A1 LYS 25 HA -0.11 0.02 0.41 -0.75 4.32 3.88 2qt1A1 LYS 25 HB2 -0.24 0.15 0.07 -0.04 1.87 1.81 2qt1A1 LYS 25 HB3 -0.49 -0.07 0.01 -0.04 1.79 1.20 2qt1A1 LYS 25 HG2 -0.12 -0.04 0.04 -0.04 1.46 1.30 2qt1A1 LYS 25 HG3 -0.08 0.16 0.06 -0.04 1.46 1.56 2qt1A1 HIS 26 H 0.12 0.45 -0.67 -0.55 8.41 7.76 2qt1A1 HIS 26 HA 0.03 0.14 0.88 -0.75 4.63 4.92 2qt1A1 HIS 26 HB2 0.22 0.06 0.07 -0.04 3.26 3.58 2qt1A1 HIS 26 HB3 -0.02 -0.07 0.15 -0.04 3.20 3.22 2qt1A1 HIS 26 HD2 -0.08 -0.01 -0.01 -0.04 6.97 6.82 2qt1A1 HIS 26 HE1 -0.47 -0.11 -0.05 -0.04 7.75 7.07 2qt1A1 LEU 27 H 0.11 0.41 -0.10 -0.55 8.37 8.24 2qt1A1 LEU 27 HA 0.18 0.18 0.91 -0.75 4.35 4.86 2qt1A1 LEU 27 HB2 0.13 -0.04 -0.02 -0.04 1.64 1.67 2qt1A1 LEU 27 HB3 0.11 0.07 -0.10 -0.04 1.64 1.68 2qt1A1 LEU 27 HG 0.30 0.06 -0.34 -0.04 1.64 1.62 2qt1A1 LEU 27 HD13 0.14 -0.05 -0.25 -0.04 0.93 0.73 2qt1A1 LEU 27 HD23 0.11 0.01 -0.06 -0.04 0.89 0.92 2qt1A1 PRO 28 HA 0.06 0.10 0.50 -0.51 4.44 4.59 2qt1A1 PRO 28 HB2 0.05 0.03 -0.01 -0.04 2.28 2.31 2qt1A1 PRO 28 HB3 0.05 0.00 0.03 -0.04 2.02 2.06 2qt1A1 PRO 28 HG2 0.06 0.07 0.00 -0.04 2.03 2.11 2qt1A1 PRO 28 HG3 0.05 0.02 0.03 -0.04 2.03 2.10 2qt1A1 PRO 28 HD2 0.07 0.09 0.15 -0.04 3.68 3.95 2qt1A1 PRO 28 HD3 0.09 0.14 0.15 -0.04 3.65 4.00 2qt1A1 ASN 29 H 0.07 0.09 0.17 -0.55 8.53 8.32 2qt1A1 ASN 29 HA 0.10 0.00 0.36 -0.75 4.76 4.47 2qt1A1 ASN 29 HB2 0.07 -0.04 -0.09 -0.04 2.88 2.78 2qt1A1 ASN 29 HB3 0.11 0.12 -0.07 -0.04 2.79 2.92 2qt1A1 ASN 29 HD21 0.03 0.02 -0.02 -0.04 7.03 7.03 2qt1A1 ASN 29 HD22 0.07 0.03 -0.11 -0.04 7.74 7.69 2qt1A1 CYS 30 H 0.11 0.14 -0.10 -0.55 8.50 8.10 2qt1A1 CYS 30 HA 0.16 0.35 0.95 -0.75 4.58 5.29 2qt1A1 CYS 30 HB2 0.11 0.07 -0.30 -0.04 2.97 2.81 2qt1A1 CYS 30 HB3 0.09 0.09 0.04 -0.04 2.97 3.15 2qt1A1 SER 31 H 0.04 0.63 0.43 -0.55 8.46 9.00 2qt1A1 SER 31 HA 0.07 0.17 0.97 -0.75 4.49 4.95 2qt1A1 SER 31 HB2 -0.22 0.01 0.07 -0.04 3.95 3.77 2qt1A1 SER 31 HB3 0.07 -0.05 0.05 -0.04 3.93 3.97 2qt1A1 VAL 32 H 0.02 0.23 0.18 -0.55 8.24 8.11 2qt1A1 VAL 32 HA -0.04 0.33 1.05 -0.75 4.13 4.71 2qt1A1 VAL 32 HB 0.03 -0.02 0.07 -0.04 2.12 2.15 2qt1A1 VAL 32 HG13 0.04 -0.04 -0.24 -0.04 0.97 0.69 2qt1A1 VAL 32 HG23 0.03 0.01 -0.26 -0.04 0.95 0.69 2qt1A1 ILE 33 H -0.02 0.71 0.38 -0.55 8.25 8.77 2qt1A1 ILE 33 HA 0.09 0.17 0.90 -0.75 4.18 4.59 2qt1A1 ILE 33 HB -0.01 0.02 0.09 -0.04 1.89 1.95 2qt1A1 ILE 33 HG12 0.11 0.04 -0.03 -0.04 1.49 1.57 2qt1A1 ILE 33 HG13 -0.03 -0.01 -0.32 -0.04 1.21 0.81 2qt1A1 ILE 33 HG23 0.14 -0.03 -0.22 -0.04 0.93 0.79 2qt1A1 ILE 33 HD13 0.04 0.01 -0.22 -0.04 0.88 0.67 2qt1A1 SER 34 H 0.15 0.24 0.13 -0.55 8.46 8.44 2qt1A1 SER 34 HA 0.10 0.00 1.02 -0.75 4.49 4.86 2qt1A1 SER 34 HB2 0.08 0.00 0.14 -0.04 3.95 4.13 2qt1A1 SER 34 HB3 0.09 0.00 0.02 -0.04 3.93 4.00 2qt1A1 GLN 35 H 0.11 0.76 0.39 -0.55 8.47 9.19 2qt1A1 GLN 35 HA 0.20 0.16 0.33 -0.75 4.36 4.30 2qt1A1 GLN 35 HB2 0.03 0.09 0.11 -0.04 2.15 2.34 2qt1A1 GLN 35 HB3 0.11 -0.17 0.16 -0.04 2.02 2.08 2qt1A1 GLN 35 HG2 -0.07 0.02 -0.15 -0.04 2.40 2.16 2qt1A1 GLN 35 HG3 -0.08 0.11 -0.01 -0.04 2.39 2.37 2qt1A1 GLN 35 HE21 -0.31 0.36 -0.11 -0.04 6.97 6.87 2qt1A1 GLN 35 HE22 -0.24 0.06 -0.09 -0.04 7.69 7.38 2qt1A1 ASP 36 H 0.14 0.03 -0.20 -0.55 8.40 7.82 2qt1A1 ASP 36 HA 0.15 0.11 0.39 -0.75 4.63 4.52 2qt1A1 ASP 36 HB2 0.13 -0.04 0.03 -0.04 2.71 2.78 2qt1A1 ASP 36 HB3 0.20 0.11 0.05 -0.04 2.70 3.02 2qt1A1 ASP 37 H 0.07 0.34 -0.40 -0.55 8.40 7.86 2qt1A1 ASP 37 HA -0.11 0.13 0.72 -0.75 4.63 4.62 2qt1A1 ASP 37 HB2 -0.40 0.13 0.14 -0.04 2.71 2.54 2qt1A1 ASP 37 HB3 -0.50 0.03 0.18 -0.04 2.70 2.37 2qt1A1 PHE 38 H 0.07 0.33 -0.30 -0.55 8.34 7.89 2qt1A1 PHE 38 HA 0.02 0.21 0.81 -0.75 4.62 4.91 2qt1A1 PHE 38 HB2 -0.10 0.07 0.10 -0.04 3.15 3.17 2qt1A1 PHE 38 HB3 -0.05 0.04 0.20 -0.04 3.06 3.21 2qt1A1 PHE 38 HD2 -0.01 0.02 0.03 -0.04 7.28 7.28 2qt1A1 PHE 38 HE2 0.02 -0.02 -0.03 -0.04 7.38 7.30 2qt1A1 PHE 38 HZ 0.03 -0.03 -0.01 -0.04 7.32 7.27 2qt1A1 PHE 39 H 0.19 0.14 -0.08 -0.55 8.34 8.04 2qt1A1 PHE 39 HA 0.16 0.07 0.72 -0.75 4.62 4.82 2qt1A1 PHE 39 HB2 0.08 -0.01 0.15 -0.04 3.15 3.34 2qt1A1 PHE 39 HB3 0.19 0.18 0.07 -0.04 3.06 3.46 2qt1A1 PHE 39 HD2 0.19 0.20 0.14 -0.04 7.28 7.77 2qt1A1 PHE 39 HE2 0.18 0.06 0.06 -0.04 7.38 7.64 2qt1A1 PHE 39 HZ -0.15 -0.10 -0.04 -0.04 7.32 6.99 2qt1A1 LYS 40 H 0.30 0.74 0.38 -0.55 8.42 9.29 2qt1A1 LYS 40 HA 0.13 0.07 0.56 -0.75 4.32 4.32 2qt1A1 LYS 40 HB2 0.12 0.04 0.01 -0.04 1.87 2.00 2qt1A1 LYS 40 HB3 0.09 -0.05 0.07 -0.04 1.79 1.85 2qt1A1 LYS 40 HG2 0.08 -0.05 -0.07 -0.04 1.46 1.37 2qt1A1 LYS 40 HG3 0.11 -0.07 -0.33 -0.04 1.46 1.12 2qt1A1 LYS 40 HD2 0.07 0.14 -0.09 -0.04 1.69 1.77 2qt1A1 LYS 40 HD3 0.05 -0.08 -0.04 -0.04 1.68 1.57 2qt1A1 LYS 40 HE2 0.05 -0.10 -0.09 -0.04 2.99 2.81 2qt1A1 LYS 40 HE3 0.05 0.10 -0.42 -0.04 2.99 2.68 2qt1A1 PRO 41 HA 0.09 0.14 0.64 -0.51 4.44 4.80 2qt1A1 PRO 41 HB2 0.05 -0.12 0.02 -0.04 2.28 2.18 2qt1A1 PRO 41 HB3 0.05 0.05 0.13 -0.04 2.02 2.21 2qt1A1 PRO 41 HG2 0.05 0.03 0.08 -0.04 2.03 2.14 2qt1A1 PRO 41 HG3 0.05 0.10 0.08 -0.04 2.03 2.23 2qt1A1 PRO 41 HD2 0.07 0.06 0.20 -0.04 3.68 3.96 2qt1A1 PRO 41 HD3 0.08 0.22 0.19 -0.04 3.65 4.09 2qt1A1 GLU 42 H 0.08 0.17 0.15 -0.55 8.60 8.44 2qt1A1 GLU 42 HA 0.06 0.12 0.26 -0.75 4.29 3.97 2qt1A1 SER 43 H 0.03 0.05 -0.30 -0.55 8.46 7.69 2qt1A1 SER 43 HA 0.00 0.12 0.42 -0.75 4.49 4.28 2qt1A1 SER 43 HB2 0.01 0.03 0.05 -0.04 3.95 4.01 2qt1A1 SER 43 HB3 0.02 -0.03 0.06 -0.04 3.93 3.93 2qt1A1 GLU 44 H 0.02 0.41 -0.33 -0.55 8.60 8.16 2qt1A1 GLU 44 HA 0.01 0.00 0.70 -0.75 4.29 4.24 2qt1A1 GLU 44 HB2 0.04 0.00 -0.01 -0.04 2.09 2.07 2qt1A1 GLU 44 HB3 0.03 0.00 0.12 -0.04 1.99 2.09 2qt1A1 GLU 44 HG2 0.03 -0.13 -0.07 -0.04 2.34 2.13 2qt1A1 GLU 44 HG3 0.04 0.00 0.02 -0.04 2.34 2.36 2qt1A1 ILE 45 H -0.04 0.35 -0.39 -0.55 8.25 7.62 2qt1A1 ILE 45 HA -0.11 0.10 0.67 -0.75 4.18 4.09 2qt1A1 ILE 45 HB -0.23 0.11 0.11 -0.04 1.89 1.84 2qt1A1 ILE 45 HG12 -0.08 0.08 -0.20 -0.04 1.49 1.25 2qt1A1 ILE 45 HG13 -0.63 -0.06 -0.10 -0.04 1.21 0.38 2qt1A1 ILE 45 HG23 -0.62 0.06 -0.21 -0.04 0.93 0.12 2qt1A1 ILE 45 HD13 -0.10 0.04 -0.05 -0.04 0.88 0.73 2qt1A1 GLU 46 H -0.06 0.11 0.13 -0.55 8.60 8.23 2qt1A1 GLU 46 HA -0.03 0.16 0.48 -0.75 4.29 4.16 2qt1A1 GLU 46 HB2 -0.01 -0.08 0.05 -0.04 2.09 2.00 2qt1A1 GLU 46 HB3 -0.00 0.04 0.05 -0.04 1.99 2.04 2qt1A1 THR 47 H -0.01 0.23 0.15 -0.55 8.28 8.10 2qt1A1 THR 47 HA -0.00 0.20 0.81 -0.75 4.39 4.64 2qt1A1 THR 47 HB -0.01 -0.03 -0.24 -0.04 4.32 4.00 2qt1A1 THR 47 HG23 -0.02 0.01 -0.19 -0.04 1.22 0.98 2qt1A1 ASP 48 H 0.06 0.50 0.10 -0.55 8.40 8.51 2qt1A1 ASP 48 HA 0.04 0.19 0.53 -0.75 4.63 4.64 2qt1A1 ASP 48 HB2 0.09 -0.04 0.18 -0.04 2.71 2.90 2qt1A1 ASP 48 HB3 0.11 0.08 0.06 -0.04 2.70 2.90 2qt1A1 LYS 49 H 0.05 0.16 0.15 -0.55 8.42 8.23 2qt1A1 LYS 49 HA 0.00 0.13 0.42 -0.75 4.32 4.12 2qt1A1 LYS 49 HB2 0.04 -0.02 0.05 -0.04 1.87 1.89 2qt1A1 LYS 49 HB3 0.02 0.06 0.05 -0.04 1.79 1.87 2qt1A1 ASN 50 H 0.02 0.01 -0.24 -0.55 8.53 7.77 2qt1A1 ASN 50 HA -0.10 0.22 0.61 -0.75 4.76 4.73 2qt1A1 ASN 50 HB2 0.02 -0.05 0.02 -0.04 2.88 2.84 2qt1A1 ASN 50 HB3 -0.26 0.04 0.11 -0.04 2.79 2.64 2qt1A1 ASN 50 HD21 0.03 0.01 -0.06 -0.04 7.03 6.98 2qt1A1 ASN 50 HD22 -0.02 0.08 -0.03 -0.04 7.74 7.73 2qt1A1 GLY 51 H -0.10 0.39 -0.48 -0.55 8.43 7.70 2qt1A1 GLY 51 HA2 -0.09 0.10 0.16 -0.51 4.01 3.67 2qt1A1 GLY 51 HA3 -0.19 0.13 0.41 -0.51 4.01 3.86 2qt1A1 PHE 52 H -0.09 -0.05 -0.25 -0.55 8.34 7.39 2qt1A1 PHE 52 HA 0.13 0.12 0.55 -0.75 4.62 4.67 2qt1A1 PHE 52 HB2 0.04 -0.08 -0.01 -0.04 3.15 3.06 2qt1A1 PHE 52 HB3 0.09 0.06 -0.08 -0.04 3.06 3.08 2qt1A1 PHE 52 HD2 0.21 -0.04 -0.09 -0.04 7.28 7.31 2qt1A1 PHE 52 HE2 0.12 0.07 -0.13 -0.04 7.38 7.39 2qt1A1 PHE 52 HZ 0.09 -0.01 -0.05 -0.04 7.32 7.31 2qt1A1 LEU 53 H 0.22 0.14 0.18 -0.55 8.37 8.36 2qt1A1 LEU 53 HA -0.02 0.24 0.66 -0.75 4.35 4.47 2qt1A1 LEU 53 HB2 0.15 -0.08 0.12 -0.04 1.64 1.79 2qt1A1 LEU 53 HB3 -0.11 0.04 -0.09 -0.04 1.64 1.45 2qt1A1 LEU 53 HG 0.03 0.01 0.01 -0.04 1.64 1.65 2qt1A1 LEU 53 HD13 0.07 -0.01 0.02 -0.04 0.93 0.97 2qt1A1 LEU 53 HD23 -0.05 0.03 -0.10 -0.04 0.89 0.73 2qt1A1 GLN 54 H -0.13 0.85 0.20 -0.55 8.47 8.85 2qt1A1 GLN 54 HA -0.34 0.00 0.51 -0.75 4.36 3.78 2qt1A1 GLN 54 HB2 -0.03 0.00 0.16 -0.04 2.15 2.24 2qt1A1 GLN 54 HB3 0.09 0.00 0.00 -0.04 2.02 2.07 2qt1A1 GLN 54 HG2 -0.01 0.10 -0.21 -0.04 2.40 2.24 2qt1A1 GLN 54 HG3 0.04 0.00 -0.16 -0.04 2.39 2.22 2qt1A1 GLN 54 HE21 0.16 0.00 -0.13 -0.04 6.97 6.96 2qt1A1 GLN 54 HE22 0.03 0.30 -0.21 -0.04 7.69 7.77 2qt1A1 TYR 55 H 0.16 0.35 0.07 -0.55 8.29 8.32 2qt1A1 TYR 55 HA 0.21 0.23 0.75 -0.75 4.56 4.99 2qt1A1 TYR 55 HB2 0.14 0.01 0.06 -0.04 3.06 3.22 2qt1A1 TYR 55 HB3 -0.01 -0.01 -0.02 -0.04 2.98 2.90 2qt1A1 TYR 55 HD2 -0.08 -0.00 -0.02 -0.04 7.15 7.00 2qt1A1 TYR 55 HE2 -0.09 0.07 -0.02 -0.04 6.85 6.76 2qt1A1 ASP 56 H 0.86 0.08 -0.11 -0.55 8.40 8.69 2qt1A1 ASP 56 HA 0.59 0.13 0.26 -0.75 4.63 4.86 2qt1A1 ASP 56 HB2 -0.23 0.04 0.07 -0.04 2.71 2.55 2qt1A1 ASP 56 HB3 0.14 0.08 0.17 -0.04 2.70 3.05 2qt1A1 VAL 57 H 0.31 0.52 -0.36 -0.55 8.24 8.16 2qt1A1 VAL 57 HA 0.03 0.20 0.75 -0.75 4.13 4.35 2qt1A1 VAL 57 HB 0.07 -0.06 0.00 -0.04 2.12 2.08 2qt1A1 VAL 57 HG13 0.08 0.01 -0.27 -0.04 0.97 0.76 2qt1A1 VAL 57 HG23 0.14 -0.05 -0.28 -0.04 0.95 0.71 2qt1A1 LEU 58 H -0.00 0.19 0.11 -0.55 8.37 8.13 2qt1A1 LEU 58 HA -0.07 0.10 0.34 -0.75 4.35 3.96 2qt1A1 LEU 58 HB2 0.04 -0.01 0.12 -0.04 1.64 1.74 2qt1A1 LEU 58 HB3 0.03 0.09 0.04 -0.04 1.64 1.76 2qt1A1 LEU 58 HG -0.06 -0.07 0.00 -0.04 1.64 1.46 2qt1A1 LEU 58 HD13 0.18 -0.00 -0.11 -0.04 0.93 0.96 2qt1A1 LEU 58 HD23 -0.15 0.02 -0.02 -0.04 0.89 0.70 2qt1A1 GLU 59 H 0.05 0.01 -0.25 -0.55 8.60 7.86 2qt1A1 GLU 59 HA 0.04 0.13 0.39 -0.75 4.29 4.10 2qt1A1 GLU 59 HB2 0.05 -0.06 -0.01 -0.04 2.09 2.03 2qt1A1 GLU 59 HB3 0.04 0.07 0.07 -0.04 1.99 2.12 2qt1A1 GLU 59 HG2 0.04 0.01 0.02 -0.04 2.34 2.37 2qt1A1 GLU 59 HG3 0.04 0.06 0.04 -0.04 2.34 2.44 2qt1A1 ALA 60 H 0.10 0.35 -0.49 -0.55 8.40 7.81 2qt1A1 ALA 60 HA 0.09 0.15 0.74 -0.75 4.34 4.57 2qt1A1 ALA 60 HB3 0.30 0.07 0.19 -0.04 1.41 1.92 2qt1A1 LEU 61 H 0.04 0.52 -0.18 -0.55 8.37 8.20 2qt1A1 LEU 61 HA 0.02 0.15 0.95 -0.75 4.35 4.71 2qt1A1 LEU 61 HB2 -0.12 0.08 0.10 -0.04 1.64 1.66 2qt1A1 LEU 61 HB3 -0.13 0.00 -0.06 -0.04 1.64 1.41 2qt1A1 LEU 61 HG -0.19 -0.02 -0.35 -0.04 1.64 1.04 2qt1A1 LEU 61 HD13 -0.15 -0.03 -0.11 -0.04 0.93 0.61 2qt1A1 LEU 61 HD23 -0.74 -0.01 -0.20 -0.04 0.89 -0.11 2qt1A1 ASN 62 H 0.08 0.79 0.23 -0.55 8.53 9.09 2qt1A1 ASN 62 HA 0.03 0.17 0.58 -0.75 4.76 4.79 2qt1A1 ASN 62 HB2 0.10 0.04 0.03 -0.04 2.88 3.00 2qt1A1 ASN 62 HB3 0.16 0.00 0.15 -0.04 2.79 3.06 2qt1A1 ASN 62 HD21 0.06 -0.00 -0.03 -0.04 7.03 7.02 2qt1A1 ASN 62 HD22 0.08 0.04 -0.00 -0.04 7.74 7.82 2qt1A1 GLU 64 HA 0.03 -0.01 0.34 -0.75 4.29 3.89 2qt1A1 GLU 64 HB2 0.03 -0.06 0.00 -0.04 2.09 2.02 2qt1A1 GLU 64 HB3 0.03 0.02 -0.04 -0.04 1.99 1.96 2qt1A1 GLU 64 HG2 0.05 0.01 0.08 -0.04 2.34 2.44 2qt1A1 GLU 64 HG3 0.06 -0.02 0.11 -0.04 2.34 2.45 2qt1A1 LYS 65 H 0.03 0.12 -0.88 -0.55 8.42 7.13 2qt1A1 LYS 65 HA 0.06 0.04 0.31 -0.75 4.32 3.98 2qt1A1 LYS 65 HB2 0.12 -0.05 0.04 -0.04 1.87 1.94 2qt1A1 LYS 65 HB3 0.24 0.21 0.15 -0.04 1.79 2.36 2qt1A1 LYS 65 HG2 0.42 -0.03 0.10 -0.04 1.46 1.91 2qt1A1 LYS 65 HG3 0.16 -0.03 0.05 -0.04 1.46 1.59 2qt1A1 LYS 65 HD2 0.11 -0.03 0.02 -0.04 1.69 1.75 2qt1A1 LYS 65 HD3 0.18 0.06 0.05 -0.04 1.68 1.93 2qt1A1 LYS 65 HE2 0.12 -0.02 0.04 -0.04 2.99 3.09 2qt1A1 LYS 65 HE3 0.08 -0.03 0.02 -0.04 2.99 3.02 2qt1A1 SER 68 HA 0.02 0.00 0.31 -0.75 4.49 4.07 2qt1A1 SER 68 HB2 0.03 0.00 -0.18 -0.04 3.95 3.76 2qt1A1 SER 68 HB3 0.05 0.00 -0.73 -0.04 3.93 3.21 2qt1A1 ALA 69 H -0.01 0.67 0.58 -0.55 8.40 9.10 2qt1A1 ALA 69 HA 0.12 0.05 0.55 -0.75 4.34 4.30 2qt1A1 ALA 69 HB3 0.14 0.01 0.07 -0.04 1.41 1.58 2qt1A1 ILE 70 H -0.03 0.20 -0.19 -0.55 8.25 7.68 2qt1A1 ILE 70 HA 0.12 0.05 0.46 -0.75 4.18 4.06 2qt1A1 ILE 70 HB -0.02 0.03 -0.02 -0.04 1.89 1.84 2qt1A1 ILE 70 HG12 -0.06 -0.01 -0.07 -0.04 1.49 1.31 2qt1A1 ILE 70 HG13 -0.08 -0.08 -0.07 -0.04 1.21 0.94 2qt1A1 ILE 70 HG23 0.00 0.02 -0.17 -0.04 0.93 0.74 2qt1A1 ILE 70 HD13 -0.11 0.01 -0.10 -0.04 0.88 0.65 2qt1A1 SER 71 H 0.04 0.08 -0.35 -0.55 8.46 7.69 2qt1A1 SER 71 HA 0.06 0.10 0.35 -0.75 4.49 4.25 2qt1A1 SER 71 HB2 0.03 0.06 0.13 -0.04 3.95 4.13 2qt1A1 SER 71 HB3 0.02 0.02 0.03 -0.04 3.93 3.96 2qt1A1 CYS 72 H 0.09 0.39 -0.20 -0.55 8.50 8.23 2qt1A1 CYS 72 HA 0.04 0.00 0.39 -0.75 4.58 4.26 2qt1A1 CYS 72 HB2 0.11 0.00 0.19 -0.04 2.97 3.23 2qt1A1 CYS 72 HB3 0.08 0.00 -0.02 -0.04 2.97 3.00 2qt1A1 TRP 73 H 0.28 0.52 -0.17 -0.55 7.97 8.05 2qt1A1 TRP 73 HA 0.03 -0.02 0.36 -0.75 4.62 4.24 2qt1A1 TRP 73 HB2 0.04 -0.07 0.06 -0.04 3.23 3.22 2qt1A1 TRP 73 HB3 0.01 0.17 0.13 -0.04 3.23 3.50 2qt1A1 TRP 73 HD1 0.04 -0.04 -0.01 -0.04 7.22 7.17 2qt1A1 TRP 73 HE1 0.05 0.04 -0.05 -0.04 10.20 10.20 2qt1A1 TRP 73 HE3 -0.01 0.13 -0.05 -0.04 7.59 7.63 2qt1A1 TRP 73 HZ2 0.05 0.06 -0.40 -0.04 7.44 7.11 2qt1A1 TRP 73 HZ3 -0.01 0.01 -0.13 -0.04 7.13 6.96 2qt1A1 TRP 73 HH2 0.04 0.10 -0.26 -0.04 7.19 7.03 2qt1A1 GLU 75 HA -0.15 -0.06 0.34 -0.75 4.29 3.66 2qt1A1 GLU 75 HB2 -0.03 0.00 0.12 -0.04 2.09 2.14 2qt1A1 GLU 75 HB3 -0.02 0.04 0.12 -0.04 1.99 2.09 2qt1A1 GLU 75 HG2 0.03 -0.05 -0.02 -0.04 2.34 2.25 2qt1A1 GLU 75 HG3 0.06 -0.01 -0.17 -0.04 2.34 2.18 2qt1A1 SER 76 H -0.14 0.59 -0.56 -0.55 8.46 7.80 2qt1A1 SER 76 HA -0.00 -0.03 0.49 -0.75 4.49 4.20 2qt1A1 SER 76 HB2 -0.04 -0.04 0.08 -0.04 3.95 3.91 2qt1A1 SER 76 HB3 -0.23 0.13 0.17 -0.04 3.93 3.97 2qt1A1 ALA 77 H -0.67 0.81 0.36 -0.55 8.40 8.35 2qt1A1 ALA 77 HA -0.39 -0.05 0.27 -0.75 4.34 3.42 2qt1A1 ALA 77 HB3 -1.14 0.01 -0.00 -0.04 1.41 0.23 2qt1A1 ARG 78 H -0.38 0.19 -0.42 -0.55 8.46 7.30 2qt1A1 ARG 78 HA -0.25 0.34 0.51 -0.75 4.34 4.18 2qt1A1 ARG 78 HB2 -0.57 0.20 0.09 -0.04 1.90 1.57 2qt1A1 ARG 78 HB3 -0.46 -0.09 0.04 -0.04 1.80 1.24 2qt1A1 ARG 78 HG2 -0.19 0.06 0.03 -0.04 1.67 1.53 2qt1A1 ARG 78 HG3 -0.25 -0.03 0.00 -0.04 1.67 1.35 2qt1A1 ARG 78 HD2 -0.13 -0.04 0.01 -0.04 3.22 3.02 2qt1A1 ARG 78 HD3 -0.20 0.02 0.06 -0.04 3.22 3.07 2qt1A1 HIS 79 H -0.24 0.52 -0.33 -0.55 8.41 7.82 2qt1A1 HIS 79 HA -0.05 0.17 0.89 -0.75 4.63 4.89 2qt1A1 HIS 79 HB2 -0.06 0.06 0.09 -0.04 3.26 3.31 2qt1A1 HIS 79 HB3 -0.04 -0.10 0.16 -0.04 3.20 3.17 2qt1A1 HIS 79 HD2 -0.07 0.03 -0.03 -0.04 6.97 6.86 2qt1A1 HIS 79 HE1 -0.04 -0.05 -0.04 -0.04 7.75 7.57 2qt1A1 SER 80 H -0.09 0.49 -0.18 -0.55 8.46 8.14 2qt1A1 SER 80 HA 0.01 0.03 0.31 -0.75 4.49 4.08 2qt1A1 SER 80 HB2 0.00 -0.11 0.11 -0.04 3.95 3.91 2qt1A1 SER 80 HB3 -0.06 -0.00 0.03 -0.04 3.93 3.86 2qt1A1 VAL 81 H -0.02 0.25 -0.34 -0.55 8.24 7.59 2qt1A1 VAL 81 HA 0.01 0.07 0.86 -0.75 4.13 4.31 2qt1A1 VAL 81 HB -0.01 0.01 0.08 -0.04 2.12 2.16 2qt1A1 VAL 81 HG13 0.01 0.00 -0.09 -0.04 0.97 0.85 2qt1A1 VAL 81 HG23 0.01 0.05 -0.13 -0.04 0.95 0.84 2qt1A1 VAL 82 H 0.01 0.08 0.05 -0.55 8.24 7.84 2qt1A1 VAL 82 HA 0.01 0.08 0.40 -0.75 4.13 3.87 2qt1A1 VAL 82 HB 0.01 -0.00 0.09 -0.04 2.12 2.18 2qt1A1 VAL 82 HG13 0.01 0.01 -0.12 -0.04 0.97 0.83 2qt1A1 VAL 82 HG23 0.01 0.00 0.05 -0.04 0.95 0.97 2qt1A1 SER 83 H 0.01 0.06 0.17 -0.55 8.46 8.15 2qt1A1 SER 83 HA 0.00 0.08 0.32 -0.75 4.49 4.13 2qt1A1 SER 83 HB2 0.01 0.03 0.15 -0.04 3.95 4.10 2qt1A1 SER 83 HB3 0.01 -0.06 0.08 -0.04 3.93 3.92 2qt1A1 THR 84 H 0.00 0.22 0.11 -0.55 8.28 8.06 2qt1A1 THR 84 HA 0.00 0.13 0.30 -0.75 4.39 4.07 2qt1A1 THR 84 HB 0.01 -0.03 0.08 -0.04 4.32 4.33 2qt1A1 THR 84 HG23 0.01 0.04 -0.08 -0.04 1.22 1.15 2qt1A1 GLU 90 HA 0.01 -0.09 0.23 -0.75 4.29 3.69 2qt1A1 GLU 90 HB2 0.01 -0.01 0.09 -0.04 2.09 2.14 2qt1A1 GLU 90 HB3 0.02 -0.01 -0.01 -0.04 1.99 1.95 2qt1A1 GLU 90 HG2 0.02 0.06 -0.43 -0.04 2.34 1.95 2qt1A1 GLU 90 HG3 0.01 -0.02 -0.05 -0.04 2.34 2.23 2qt1A1 GLU 91 H 0.02 0.12 0.00 -0.55 8.60 8.19 2qt1A1 GLU 91 HA 0.03 0.12 0.71 -0.75 4.29 4.39 2qt1A1 GLU 91 HB2 0.02 -0.00 0.12 -0.04 2.09 2.19 2qt1A1 GLU 91 HB3 0.03 0.02 -0.03 -0.04 1.99 1.97 2qt1A1 GLU 91 HG2 0.02 0.04 -0.08 -0.04 2.34 2.28 2qt1A1 GLU 91 HG3 0.02 -0.04 -0.04 -0.04 2.34 2.23 2qt1A1 ILE 92 H 0.04 0.19 0.03 -0.55 8.25 7.96 2qt1A1 ILE 92 HA 0.06 0.19 0.46 -0.75 4.18 4.14 2qt1A1 ILE 92 HB 0.08 -0.05 0.02 -0.04 1.89 1.90 2qt1A1 ILE 92 HG12 0.06 -0.03 -0.23 -0.04 1.49 1.24 2qt1A1 ILE 92 HG13 0.04 -0.02 -0.43 -0.04 1.21 0.77 2qt1A1 ILE 92 HG23 0.17 0.05 -0.47 -0.04 0.93 0.64 2qt1A1 ILE 92 HD13 0.07 -0.00 -0.08 -0.04 0.88 0.82 2qt1A1 PRO 93 HA 0.19 0.15 0.54 -0.51 4.44 4.82 2qt1A1 PRO 93 HB2 0.12 -0.07 0.02 -0.04 2.28 2.31 2qt1A1 PRO 93 HB3 0.13 0.01 0.12 -0.04 2.02 2.24 2qt1A1 PRO 93 HG2 -0.10 0.16 0.08 -0.04 2.03 2.13 2qt1A1 PRO 93 HG3 0.01 -0.00 0.08 -0.04 2.03 2.08 2qt1A1 PRO 93 HD2 0.05 0.39 0.24 -0.04 3.68 4.32 2qt1A1 PRO 93 HD3 0.03 0.25 0.34 -0.04 3.65 4.22 2qt1A1 ILE 94 H 0.34 0.66 0.41 -0.55 8.25 9.12 2qt1A1 ILE 94 HA 0.29 0.25 1.02 -0.75 4.18 4.98 2qt1A1 ILE 94 HB 0.15 -0.02 0.04 -0.04 1.89 2.02 2qt1A1 ILE 94 HG12 0.14 -0.04 -0.13 -0.04 1.49 1.42 2qt1A1 ILE 94 HG13 0.15 0.16 -0.11 -0.04 1.21 1.37 2qt1A1 ILE 94 HG23 0.16 -0.04 -0.20 -0.04 0.93 0.81 2qt1A1 ILE 94 HD13 0.04 -0.01 -0.08 -0.04 0.88 0.79 2qt1A1 LEU 95 H -0.12 0.61 0.41 -0.55 8.37 8.73 2qt1A1 LEU 95 HA -0.53 0.20 0.99 -0.75 4.35 4.26 2qt1A1 LEU 95 HB2 -3.02 0.06 -0.04 -0.04 1.64 -1.40 2qt1A1 LEU 95 HB3 -0.81 -0.03 0.10 -0.04 1.64 0.86 2qt1A1 LEU 95 HG -0.38 -0.08 -0.50 -0.04 1.64 0.64 2qt1A1 LEU 95 HD13 -0.77 0.02 -0.15 -0.04 0.93 -0.01 2qt1A1 LEU 95 HD23 -0.41 -0.01 -0.10 -0.04 0.89 0.33 2qt1A1 ILE 96 H -0.15 0.71 0.38 -0.55 8.25 8.64 2qt1A1 ILE 96 HA 0.08 0.20 1.02 -0.75 4.18 4.73 2qt1A1 ILE 96 HB 0.03 0.01 0.17 -0.04 1.89 2.06 2qt1A1 ILE 96 HG12 0.13 -0.03 -0.10 -0.04 1.49 1.45 2qt1A1 ILE 96 HG13 0.07 0.04 -0.25 -0.04 1.21 1.02 2qt1A1 ILE 96 HG23 0.09 -0.04 -0.20 -0.04 0.93 0.74 2qt1A1 ILE 96 HD13 0.10 -0.00 -0.11 -0.04 0.88 0.82 2qt1A1 ILE 97 H 0.18 0.82 0.39 -0.55 8.25 9.10 2qt1A1 ILE 97 HA 0.06 0.23 1.02 -0.75 4.18 4.73 2qt1A1 ILE 97 HB 0.50 -0.01 0.13 -0.04 1.89 2.47 2qt1A1 ILE 97 HG12 -0.02 -0.01 -0.12 -0.04 1.49 1.30 2qt1A1 ILE 97 HG13 0.02 0.01 -0.27 -0.04 1.21 0.92 2qt1A1 ILE 97 HG23 0.15 -0.02 -0.15 -0.04 0.93 0.87 2qt1A1 ILE 97 HD13 -0.07 0.01 -0.12 -0.04 0.88 0.66 2qt1A1 GLU 98 H 0.07 0.60 0.36 -0.55 8.60 9.08 2qt1A1 GLU 98 HA 0.00 0.38 1.10 -0.75 4.29 5.02 2qt1A1 GLU 98 HB2 0.03 -0.04 -0.00 -0.04 2.09 2.04 2qt1A1 GLU 98 HB3 0.05 0.05 -0.14 -0.04 1.99 1.91 2qt1A1 GLU 98 HG2 0.05 0.06 -0.09 -0.04 2.34 2.31 2qt1A1 GLU 98 HG3 0.06 0.09 0.09 -0.04 2.34 2.53 2qt1A1 GLY 99 H -0.07 0.75 0.39 -0.55 8.43 8.96 2qt1A1 GLY 99 HA2 0.10 -0.05 0.29 -0.51 4.01 3.84 2qt1A1 GLY 99 HA3 0.03 0.06 0.60 -0.51 4.01 4.18 2qt1A1 PHE 100 H 0.42 0.14 0.12 -0.55 8.34 8.47 2qt1A1 PHE 100 HA -0.09 0.21 0.56 -0.75 4.62 4.55 2qt1A1 PHE 100 HB2 -0.01 0.07 0.14 -0.04 3.15 3.31 2qt1A1 PHE 100 HB3 0.01 -0.10 0.10 -0.04 3.06 3.03 2qt1A1 PHE 100 HD2 -0.01 -0.08 0.00 -0.04 7.28 7.15 2qt1A1 PHE 100 HE2 -0.05 0.05 -0.10 -0.04 7.38 7.23 2qt1A1 PHE 100 HZ 0.19 0.19 -0.06 -0.04 7.32 7.60 2qt1A1 LEU 101 H -0.43 0.04 -0.53 -0.55 8.37 6.92 2qt1A1 LEU 101 HA -1.09 0.18 0.81 -0.75 4.35 3.49 2qt1A1 LEU 101 HB2 -2.29 -0.04 -0.38 -0.04 1.64 -1.11 2qt1A1 LEU 101 HB3 -0.79 0.04 0.00 -0.04 1.64 0.86 2qt1A1 LEU 101 HG -0.55 -0.03 -0.09 -0.04 1.64 0.94 2qt1A1 LEU 101 HD13 -1.09 0.02 -0.04 -0.04 0.93 -0.22 2qt1A1 LEU 101 HD23 -0.32 0.00 -0.31 -0.04 0.89 0.22 2qt1A1 LEU 102 H -0.23 0.15 -0.05 -0.55 8.37 7.70 2qt1A1 LEU 102 HA 0.03 0.25 0.67 -0.75 4.35 4.55 2qt1A1 LEU 102 HB2 -0.73 -0.00 -0.03 -0.04 1.64 0.83 2qt1A1 LEU 102 HB3 0.04 0.09 -0.13 -0.04 1.64 1.60 2qt1A1 LEU 102 HG -0.17 -0.19 -0.24 -0.04 1.64 1.00 2qt1A1 LEU 102 HD13 -0.18 -0.00 -0.28 -0.04 0.93 0.43 2qt1A1 LEU 102 HD23 0.10 0.03 -0.20 -0.04 0.89 0.78 2qt1A1 PHE 103 H 0.26 0.05 -0.00 -0.55 8.34 8.10 2qt1A1 PHE 103 HA 0.51 0.23 0.27 -0.75 4.62 4.88 2qt1A1 PHE 103 HB2 0.08 -0.01 -0.00 -0.04 3.15 3.18 2qt1A1 PHE 103 HB3 -0.04 0.11 0.06 -0.04 3.06 3.15 2qt1A1 PHE 103 HD2 -0.09 0.07 -0.27 -0.04 7.28 6.95 2qt1A1 PHE 103 HE2 -0.98 0.04 -0.19 -0.04 7.38 6.21 2qt1A1 PHE 103 HZ -0.33 0.06 -0.15 -0.04 7.32 6.86 2qt1A1 ASN 104 H 0.38 0.01 -0.54 -0.55 8.53 7.83 2qt1A1 ASN 104 HA 0.26 0.29 0.76 -0.75 4.76 5.32 2qt1A1 ASN 104 HB2 0.17 0.03 0.12 -0.04 2.88 3.16 2qt1A1 ASN 104 HB3 0.32 0.06 -0.05 -0.04 2.79 3.08 2qt1A1 ASN 104 HD21 -0.11 -0.06 -0.07 -0.04 7.03 6.75 2qt1A1 ASN 104 HD22 0.09 0.05 -0.03 -0.04 7.74 7.81 2qt1A1 TYR 105 H 0.43 0.31 -0.26 -0.55 8.29 8.22 2qt1A1 TYR 105 HA 0.09 0.10 0.77 -0.75 4.56 4.76 2qt1A1 TYR 105 HB2 0.07 0.01 0.03 -0.04 3.06 3.12 2qt1A1 TYR 105 HB3 0.17 0.09 0.17 -0.04 2.98 3.37 2qt1A1 TYR 105 HD2 0.03 -0.02 -0.02 -0.04 7.15 7.10 2qt1A1 TYR 105 HE2 -0.02 0.03 -0.05 -0.04 6.85 6.77 2qt1A1 LYS 106 H -0.12 0.19 0.12 -0.55 8.42 8.06 2qt1A1 LYS 106 HA 0.05 0.07 -0.03 -0.75 4.32 3.66 2qt1A1 LYS 106 HB2 -0.10 0.01 0.11 -0.04 1.87 1.85 2qt1A1 LYS 106 HB3 -0.04 0.02 0.00 -0.04 1.79 1.73 2qt1A1 LYS 106 HG2 0.06 0.08 -0.01 -0.04 1.46 1.54 2qt1A1 LYS 106 HG3 0.02 0.01 0.03 -0.04 1.46 1.47 2qt1A1 LYS 106 HD2 0.06 0.00 -0.01 -0.04 1.69 1.70 2qt1A1 LYS 106 HD3 0.15 -0.04 -0.09 -0.04 1.68 1.65 2qt1A1 LYS 106 HE2 0.06 -0.01 -0.01 -0.04 2.99 2.99 2qt1A1 LYS 106 HE3 0.11 0.03 -0.03 -0.04 2.99 3.06 2qt1A1 PRO 107 HA -0.18 0.09 0.44 -0.51 4.44 4.29 2qt1A1 PRO 107 HB2 -0.27 0.04 -0.04 -0.04 2.28 1.97 2qt1A1 PRO 107 HB3 -0.16 0.05 0.09 -0.04 2.02 1.95 2qt1A1 PRO 107 HG2 -0.56 0.07 0.02 -0.04 2.03 1.52 2qt1A1 PRO 107 HG3 -0.28 0.04 0.05 -0.04 2.03 1.80 2qt1A1 PRO 107 HD2 -1.87 0.05 -0.19 -0.04 3.68 1.63 2qt1A1 PRO 107 HD3 -0.55 0.02 0.10 -0.04 3.65 3.19 2qt1A1 LEU 108 H -0.12 0.40 -0.43 -0.55 8.37 7.66 2qt1A1 LEU 108 HA -0.28 0.16 0.70 -0.75 4.35 4.18 2qt1A1 LEU 108 HB2 0.25 0.16 0.05 -0.04 1.64 2.06 2qt1A1 LEU 108 HB3 -0.42 -0.08 0.10 -0.04 1.64 1.20 2qt1A1 LEU 108 HG 0.23 -0.03 -0.16 -0.04 1.64 1.64 2qt1A1 LEU 108 HD13 0.10 -0.01 -0.06 -0.04 0.93 0.92 2qt1A1 LEU 108 HD23 -0.19 0.03 -0.11 -0.04 0.89 0.58 2qt1A1 ASP 109 H -0.13 0.57 -0.24 -0.55 8.40 8.05 2qt1A1 ASP 109 HA -0.47 0.02 0.10 -0.75 4.63 3.52 2qt1A1 ASP 109 HB2 0.11 -0.05 0.05 -0.04 2.71 2.78 2qt1A1 ASP 109 HB3 0.13 -0.04 0.02 -0.04 2.70 2.77 2qt1A1 THR 110 H -0.35 0.10 -0.54 -0.55 8.28 6.94 2qt1A1 THR 110 HA -0.36 0.26 0.89 -0.75 4.39 4.43 2qt1A1 THR 110 HB -0.18 0.02 0.11 -0.04 4.32 4.24 2qt1A1 THR 110 HG23 -0.12 -0.00 -0.10 -0.04 1.22 0.96 2qt1A1 ILE 111 H -0.77 0.51 -0.11 -0.55 8.25 7.33 2qt1A1 ILE 111 HA -0.40 0.13 0.40 -0.75 4.18 3.55 2qt1A1 ILE 111 HB -0.60 -0.04 0.07 -0.04 1.89 1.28 2qt1A1 ILE 111 HG12 -0.43 -0.05 -0.01 -0.04 1.49 0.96 2qt1A1 ILE 111 HG13 -0.30 0.05 0.02 -0.04 1.21 0.94 2qt1A1 ILE 111 HG23 -1.84 0.05 -0.12 -0.04 0.93 -1.02 2qt1A1 ILE 111 HD13 -0.31 -0.01 -0.07 -0.04 0.88 0.45 2qt1A1 TRP 112 H -0.78 0.12 -0.30 -0.55 7.97 6.46 2qt1A1 TRP 112 HA -0.21 0.02 0.13 -0.75 4.62 3.81 2qt1A1 TRP 112 HB2 -0.67 0.05 -0.03 -0.04 3.23 2.54 2qt1A1 TRP 112 HB3 -0.20 0.01 -0.18 -0.04 3.23 2.82 2qt1A1 TRP 112 HD1 -1.81 0.09 -0.11 -0.04 7.22 5.35 2qt1A1 TRP 112 HE1 0.04 0.00 -0.24 -0.04 10.20 9.96 2qt1A1 TRP 112 HE3 -0.00 0.05 -0.28 -0.04 7.59 7.32 2qt1A1 TRP 112 HZ2 0.20 0.04 -0.11 -0.04 7.44 7.53 2qt1A1 TRP 112 HZ3 0.05 0.04 -0.19 -0.04 7.13 6.99 2qt1A1 TRP 112 HH2 0.06 -0.06 -0.10 -0.04 7.19 7.04 2qt1A1 ASN 113 H -0.18 0.46 0.44 -0.55 8.53 8.70 2qt1A1 ASN 113 HA -0.21 0.14 0.77 -0.75 4.76 4.71 2qt1A1 ASN 113 HB2 -1.21 -0.02 0.18 -0.04 2.88 1.79 2qt1A1 ASN 113 HB3 -0.93 0.02 0.11 -0.04 2.79 1.95 2qt1A1 ASN 113 HD21 -0.18 0.03 0.01 -0.04 7.03 6.84 2qt1A1 ASN 113 HD22 -0.21 0.01 0.04 -0.04 7.74 7.54 2qt1A1 ARG 114 H -0.02 0.33 0.28 -0.55 8.46 8.50 2qt1A1 ARG 114 HA -0.06 0.19 0.53 -0.75 4.34 4.25 2qt1A1 SER 115 H -0.37 0.30 0.15 -0.55 8.46 7.99 2qt1A1 SER 115 HA -0.13 0.18 1.08 -0.75 4.49 4.86 2qt1A1 SER 115 HB2 -0.25 0.19 0.18 -0.04 3.95 4.02 2qt1A1 SER 115 HB3 -0.71 -0.06 -0.05 -0.04 3.93 3.07 2qt1A1 TYR 116 H 0.14 0.71 0.40 -0.55 8.29 9.00 2qt1A1 TYR 116 HA 0.02 0.32 1.03 -0.75 4.56 5.17 2qt1A1 TYR 116 HB2 0.07 -0.05 0.07 -0.04 3.06 3.11 2qt1A1 TYR 116 HB3 0.05 -0.05 -0.02 -0.04 2.98 2.92 2qt1A1 TYR 116 HD2 0.06 0.04 -0.08 -0.04 7.15 7.13 2qt1A1 TYR 116 HE2 0.07 0.02 -0.11 -0.04 6.85 6.79 2qt1A1 PHE 117 H 0.21 0.55 0.28 -0.55 8.34 8.83 2qt1A1 PHE 117 HA 0.09 0.18 0.85 -0.75 4.62 4.98 2qt1A1 PHE 117 HB2 -0.12 0.02 -0.38 -0.04 3.15 2.63 2qt1A1 PHE 117 HB3 -0.27 -0.03 -0.04 -0.04 3.06 2.69 2qt1A1 PHE 117 HD2 0.21 -0.02 -0.29 -0.04 7.28 7.14 2qt1A1 PHE 117 HE2 0.11 -0.04 -0.09 -0.04 7.38 7.33 2qt1A1 PHE 117 HZ 0.17 0.04 -0.09 -0.04 7.32 7.40 2qt1A1 LEU 118 H -0.25 0.62 0.36 -0.55 8.37 8.55 2qt1A1 LEU 118 HA 0.11 0.09 0.66 -0.75 4.35 4.46 2qt1A1 LEU 118 HB2 -0.08 -0.01 0.11 -0.04 1.64 1.61 2qt1A1 LEU 118 HB3 0.01 0.03 -0.10 -0.04 1.64 1.54 2qt1A1 LEU 118 HG 0.03 -0.02 -0.16 -0.04 1.64 1.46 2qt1A1 LEU 118 HD13 0.01 0.02 -0.34 -0.04 0.93 0.58 2qt1A1 LEU 118 HD23 0.05 0.03 -0.16 -0.04 0.89 0.77 2qt1A1 THR 119 H 0.16 0.57 0.42 -0.55 8.28 8.89 2qt1A1 THR 119 HA 0.23 0.13 1.06 -0.75 4.39 5.07 2qt1A1 THR 119 HB 0.29 -0.01 0.01 -0.04 4.32 4.57 2qt1A1 THR 119 HG23 0.51 0.05 -0.15 -0.04 1.22 1.58 2qt1A1 ILE 120 H 0.20 0.32 0.20 -0.55 8.25 8.42 2qt1A1 ILE 120 HA 0.12 0.00 0.59 -0.75 4.18 4.14 2qt1A1 ILE 120 HB 0.07 0.00 -0.12 -0.04 1.89 1.80 2qt1A1 ILE 120 HG12 0.05 0.00 -0.20 -0.04 1.49 1.30 2qt1A1 ILE 120 HG13 0.04 -0.03 -0.02 -0.04 1.21 1.16 2qt1A1 ILE 120 HG23 0.10 -0.04 -0.12 -0.04 0.93 0.82 2qt1A1 ILE 120 HD13 0.01 -0.01 -0.34 -0.04 0.88 0.50 2qt1A1 PRO 121 HA 0.30 0.19 0.53 -0.51 4.44 4.96 2qt1A1 PRO 121 HB2 0.05 -0.10 0.00 -0.04 2.28 2.20 2qt1A1 PRO 121 HB3 0.12 0.13 0.13 -0.04 2.02 2.35 2qt1A1 PRO 121 HG2 0.06 0.11 0.07 -0.04 2.03 2.22 2qt1A1 PRO 121 HG3 0.10 0.13 0.05 -0.04 2.03 2.27 2qt1A1 PRO 121 HD2 0.06 0.11 0.16 -0.04 3.68 3.97 2qt1A1 PRO 121 HD3 0.09 0.14 0.17 -0.04 3.65 4.01 2qt1A1 TYR 122 H 0.12 0.22 0.17 -0.55 8.29 8.25 2qt1A1 TYR 122 HA -1.34 0.11 0.32 -0.75 4.56 2.90 2qt1A1 TYR 122 HB2 -0.81 0.09 0.14 -0.04 3.06 2.44 2qt1A1 TYR 122 HB3 -0.29 -0.03 0.15 -0.04 2.98 2.77 2qt1A1 TYR 122 HD2 -1.23 -0.01 -0.05 -0.04 7.15 5.82 2qt1A1 TYR 122 HE2 -0.10 0.02 -0.06 -0.04 6.85 6.67 2qt1A1 GLU 123 H -0.03 0.10 -0.14 -0.55 8.60 7.98 2qt1A1 GLU 123 HA -0.40 0.09 0.31 -0.75 4.29 3.54 2qt1A1 GLU 123 HB2 -0.04 -0.04 0.09 -0.04 2.09 2.06 2qt1A1 GLU 123 HB3 -0.08 0.07 0.01 -0.04 1.99 1.95 2qt1A1 GLU 123 HG2 0.14 -0.07 0.05 -0.04 2.34 2.42 2qt1A1 GLU 123 HG3 0.03 0.07 0.03 -0.04 2.34 2.42 2qt1A1 GLU 124 H -0.10 0.09 -0.14 -0.55 8.60 7.90 2qt1A1 GLU 124 HA -0.12 0.09 0.42 -0.75 4.29 3.93 2qt1A1 GLU 124 HB2 -0.04 0.01 0.07 -0.04 2.09 2.09 2qt1A1 GLU 124 HB3 -0.03 -0.02 0.06 -0.04 1.99 1.96 2qt1A1 GLU 124 HG2 -0.01 0.01 -0.02 -0.04 2.34 2.28 2qt1A1 GLU 124 HG3 -0.03 0.04 -0.22 -0.04 2.34 2.09 2qt1A1 CYS 125 H -0.13 0.52 -0.25 -0.55 8.50 8.09 2qt1A1 CYS 125 HA -0.02 0.08 0.41 -0.75 4.58 4.30 2qt1A1 CYS 125 HB2 0.13 0.00 -0.10 -0.04 2.97 2.96 2qt1A1 CYS 125 HB3 -0.03 0.07 0.04 -0.04 2.97 3.01 2qt1A1 LYS 126 H -0.66 0.58 -0.13 -0.55 8.42 7.65 2qt1A1 LYS 126 HA -1.71 -0.04 0.36 -0.75 4.32 2.17 2qt1A1 LYS 126 HB2 -1.55 0.03 0.12 -0.04 1.87 0.43 2qt1A1 LYS 126 HB3 -0.75 0.16 0.17 -0.04 1.79 1.33 2qt1A1 LYS 126 HG2 -0.50 0.03 -0.14 -0.04 1.46 0.81 2qt1A1 LYS 126 HG3 -1.01 -0.11 0.03 -0.04 1.46 0.33 2qt1A1 LYS 126 HD2 -0.61 -0.02 -0.03 -0.04 1.69 1.00 2qt1A1 LYS 126 HD3 -0.40 0.04 -0.01 -0.04 1.68 1.26 2qt1A1 LYS 126 HE2 -0.12 0.05 -0.01 -0.04 2.99 2.86 2qt1A1 LYS 126 HE3 -0.09 -0.11 0.00 -0.04 2.99 2.75 2qt1A1 ARG 127 H -0.33 0.53 -0.10 -0.55 8.46 8.00 2qt1A1 ARG 127 HA -0.18 0.01 0.44 -0.75 4.34 3.86 2qt1A1 ARG 127 HB2 -0.15 0.02 0.13 -0.04 1.90 1.86 2qt1A1 ARG 127 HB3 -0.12 0.08 0.16 -0.04 1.80 1.87 2qt1A1 ARG 127 HG2 -0.08 0.00 -0.12 -0.04 1.67 1.43 2qt1A1 ARG 127 HG3 -0.09 -0.02 0.03 -0.04 1.67 1.55 2qt1A1 ARG 127 HD2 -0.05 0.00 -0.03 -0.04 3.22 3.10 2qt1A1 ARG 127 HD3 -0.07 -0.03 -0.01 -0.04 3.22 3.07 2qt1A1 ARG 128 H -0.13 0.63 -0.10 -0.55 8.46 8.30 2qt1A1 ARG 128 HA -0.05 0.03 0.35 -0.75 4.34 3.92 2qt1A1 ARG 128 HB2 -0.03 0.09 0.19 -0.04 1.90 2.11 2qt1A1 ARG 128 HB3 -0.01 -0.08 0.05 -0.04 1.80 1.72 2qt1A1 ARG 128 HG2 -0.03 -0.05 0.04 -0.04 1.67 1.58 2qt1A1 ARG 128 HG3 -0.05 0.07 0.08 -0.04 1.67 1.73 2qt1A1 ARG 128 HD2 -0.00 -0.00 -0.01 -0.04 3.22 3.17 2qt1A1 ARG 128 HD3 -0.00 0.03 0.06 -0.04 3.22 3.27 2qt1A1 ARG 129 H -0.10 0.67 -0.12 -0.55 8.46 8.36 2qt1A1 ARG 129 HA 0.11 -0.04 0.33 -0.75 4.34 3.99 2qt1A1 ARG 129 HB2 0.16 0.02 0.06 -0.04 1.90 2.10 2qt1A1 ARG 129 HB3 -0.11 0.09 0.15 -0.04 1.80 1.89 2qt1A1 ARG 129 HG2 0.38 -0.09 -0.03 -0.04 1.67 1.88 2qt1A1 ARG 129 HG3 0.21 0.04 -0.11 -0.04 1.67 1.77 2qt1A1 ARG 129 HD2 0.30 -0.01 0.02 -0.04 3.22 3.48 2qt1A1 ARG 129 HD3 0.22 -0.03 -0.03 -0.04 3.22 3.34 2qt1A1 SER 130 H -0.10 0.46 -0.27 -0.55 8.46 8.01 2qt1A1 SER 130 HA 0.01 0.00 0.45 -0.75 4.49 4.19 2qt1A1 SER 130 HB2 -0.08 0.00 0.14 -0.04 3.95 3.97 2qt1A1 SER 130 HB3 -0.04 0.00 0.11 -0.04 3.93 3.95 2qt1A1 THR 131 H -0.03 0.42 -0.40 -0.55 8.28 7.72 2qt1A1 THR 131 HA -0.03 0.09 0.67 -0.75 4.39 4.36 2qt1A1 THR 131 HB -0.04 -0.07 0.12 -0.04 4.32 4.29 2qt1A1 THR 131 HG23 -0.04 0.04 0.03 -0.04 1.22 1.21 2qt1A1 ARG 132 H -0.01 0.34 -0.15 -0.55 8.46 8.08 2qt1A1 ARG 132 HA -0.13 0.11 0.79 -0.75 4.34 4.36 2qt1A1 ARG 132 HB2 -0.10 -0.04 0.04 -0.04 1.90 1.76 2qt1A1 ARG 132 HB3 -0.18 0.01 0.02 -0.04 1.80 1.62 2qt1A1 ARG 132 HG2 -0.68 0.11 -0.15 -0.04 1.67 0.91 2qt1A1 ARG 132 HG3 -0.25 0.00 0.07 -0.04 1.67 1.45 2qt1A1 ARG 132 HD2 -0.46 -0.05 -0.05 -0.04 3.22 2.62 2qt1A1 ARG 132 HD3 -0.32 0.01 -0.02 -0.04 3.22 2.84 2qt1A1 VAL 133 H -0.22 0.16 0.15 -0.55 8.24 7.78 2qt1A1 VAL 133 HA -0.07 0.12 0.88 -0.75 4.13 4.30 2qt1A1 VAL 133 HB -0.12 -0.04 0.15 -0.04 2.12 2.07 2qt1A1 VAL 133 HG13 -0.06 0.01 -0.08 -0.04 0.97 0.80 2qt1A1 VAL 133 HG23 -0.06 0.02 -0.07 -0.04 0.95 0.80 2qt1A1 TYR 134 H 0.08 0.08 0.12 -0.55 8.29 8.01 2qt1A1 TYR 134 HA -0.12 0.14 0.80 -0.75 4.56 4.64 2qt1A1 TYR 134 HB2 -0.16 -0.01 0.05 -0.04 3.06 2.89 2qt1A1 TYR 134 HB3 -0.25 0.06 -0.01 -0.04 2.98 2.75 2qt1A1 TYR 134 HD2 -0.12 0.02 -0.02 -0.04 7.15 6.98 2qt1A1 TYR 134 HE2 -0.05 0.02 -0.03 -0.04 6.85 6.76 2qt1A1 GLN 135 H -0.05 0.20 0.02 -0.55 8.47 8.09 2qt1A1 GLN 135 HA -0.05 0.08 0.71 -0.75 4.36 4.35 2qt1A1 PRO 136 HA -0.05 0.09 0.33 -0.51 4.44 4.30 2qt1A1 PRO 136 HB2 -0.06 0.13 0.02 -0.04 2.28 2.33 2qt1A1 PRO 136 HB3 -0.02 -0.01 0.10 -0.04 2.02 2.05 2qt1A1 PRO 136 HG2 -0.09 0.00 -0.04 -0.04 2.03 1.86 2qt1A1 PRO 136 HG3 0.06 0.02 0.06 -0.04 2.03 2.13 2qt1A1 PRO 136 HD2 -0.31 0.08 0.26 -0.04 3.68 3.66 2qt1A1 PRO 136 HD3 -0.01 0.07 0.23 -0.04 3.65 3.90 2qt1A1 PRO 137 HA 0.01 -0.01 0.57 -0.51 4.44 4.50 2qt1A1 PRO 137 HB2 -0.01 0.10 0.03 -0.04 2.28 2.35 2qt1A1 PRO 137 HB3 -0.01 0.06 0.17 -0.04 2.02 2.19 2qt1A1 PRO 137 HG2 -0.03 0.00 -0.00 -0.04 2.03 1.96 2qt1A1 PRO 137 HG3 -0.02 0.04 0.08 -0.04 2.03 2.08 2qt1A1 PRO 137 HD2 -0.04 0.05 0.18 -0.04 3.68 3.83 2qt1A1 PRO 137 HD3 -0.03 0.13 0.20 -0.04 3.65 3.91 2qt1A1 ASP 138 H 0.03 0.09 0.18 -0.55 8.40 8.16 2qt1A1 ASP 138 HA -0.40 -0.01 0.55 -0.75 4.63 4.03 2qt1A1 ASP 138 HB2 0.09 0.05 0.17 -0.04 2.71 2.98 2qt1A1 ASP 138 HB3 0.15 -0.03 0.02 -0.04 2.70 2.80 2qt1A1 SER 139 H -0.25 0.05 0.19 -0.55 8.46 7.91 2qt1A1 SER 139 HA 0.02 0.00 0.49 -0.75 4.49 4.25 2qt1A1 SER 139 HB2 0.11 0.00 0.13 -0.04 3.95 4.15 2qt1A1 SER 139 HB3 0.01 0.04 0.13 -0.04 3.93 4.07 2qt1A1 PRO 140 HA 0.11 0.05 0.63 -0.51 4.44 4.72 2qt1A1 PRO 140 HB2 0.10 0.05 0.04 -0.04 2.28 2.43 2qt1A1 PRO 140 HB3 0.08 0.04 0.12 -0.04 2.02 2.21 2qt1A1 PRO 140 HG2 0.05 0.08 0.10 -0.04 2.03 2.21 2qt1A1 PRO 140 HG3 0.05 0.08 0.10 -0.04 2.03 2.22 2qt1A1 PRO 140 HD2 0.06 0.13 0.22 -0.04 3.68 4.05 2qt1A1 PRO 140 HD3 0.04 0.19 0.19 -0.04 3.65 4.03 2qt1A1 GLY 141 H 0.15 0.14 0.17 -0.55 8.43 8.34 2qt1A1 GLY 141 HA2 0.16 -0.03 0.34 -0.51 4.01 3.97 2qt1A1 GLY 141 HA3 0.26 0.17 0.39 -0.51 4.01 4.33 2qt1A1 TYR 142 H 0.29 0.46 -0.32 -0.55 8.29 8.17 2qt1A1 TYR 142 HA -0.24 0.12 0.28 -0.75 4.56 3.96 2qt1A1 TYR 142 HB2 0.13 0.12 0.04 -0.04 3.06 3.31 2qt1A1 TYR 142 HB3 0.08 0.01 0.05 -0.04 2.98 3.07 2qt1A1 TYR 142 HD2 0.14 0.03 -0.02 -0.04 7.15 7.26 2qt1A1 TYR 142 HE2 -0.03 0.02 0.03 -0.04 6.85 6.83 2qt1A1 PHE 143 H 0.26 0.13 -0.13 -0.55 8.34 8.04 2qt1A1 PHE 143 HA -0.02 0.04 0.43 -0.75 4.62 4.32 2qt1A1 PHE 143 HB2 0.02 0.07 0.11 -0.04 3.15 3.30 2qt1A1 PHE 143 HB3 -0.00 -0.01 0.10 -0.04 3.06 3.11 2qt1A1 PHE 143 HD2 -0.02 0.02 -0.10 -0.04 7.28 7.13 2qt1A1 PHE 143 HE2 -0.41 0.03 -0.10 -0.04 7.38 6.86 2qt1A1 PHE 143 HZ -0.10 -0.00 -0.11 -0.04 7.32 7.07 2qt1A1 ASP 144 H 0.18 0.08 -0.14 -0.55 8.40 7.98 2qt1A1 ASP 144 HA 0.18 0.08 0.43 -0.75 4.63 4.57 2qt1A1 ASP 144 HB2 0.12 0.02 0.07 -0.04 2.71 2.88 2qt1A1 ASP 144 HB3 0.11 0.07 -0.01 -0.04 2.70 2.84 2qt1A1 GLY 145 H -0.23 0.33 -0.25 -0.55 8.43 7.73 2qt1A1 GLY 145 HA2 -0.15 0.09 0.34 -0.51 4.01 3.78 2qt1A1 GLY 145 HA3 -0.84 0.07 0.29 -0.51 4.01 3.02 2qt1A1 HIS 146 H -0.40 0.18 -0.27 -0.55 8.41 7.38 2qt1A1 HIS 146 HA -0.27 0.17 0.88 -0.75 4.63 4.65 2qt1A1 HIS 146 HB2 -0.57 -0.04 -0.19 -0.04 3.26 2.43 2qt1A1 HIS 146 HB3 -1.22 0.01 0.10 -0.04 3.20 2.05 2qt1A1 HIS 146 HD2 -0.28 -0.00 -0.06 -0.04 6.97 6.59 2qt1A1 HIS 146 HE1 0.03 0.01 -0.10 -0.04 7.75 7.65 2qt1A1 VAL 147 H -0.47 0.35 0.26 -0.55 8.24 7.83 2qt1A1 VAL 147 HA -0.33 0.03 0.30 -0.75 4.13 3.38 2qt1A1 VAL 147 HB -0.55 -0.04 0.26 -0.04 2.12 1.76 2qt1A1 VAL 147 HG13 -0.14 -0.01 -0.04 -0.04 0.97 0.75 2qt1A1 VAL 147 HG23 -0.19 0.01 0.00 -0.04 0.95 0.73 2qt1A1 TRP 148 H -0.33 0.59 0.13 -0.55 7.97 7.82 2qt1A1 TRP 148 HA -0.16 0.01 0.47 -0.75 4.62 4.19 2qt1A1 TRP 148 HB2 -0.62 -0.08 0.07 -0.04 3.23 2.56 2qt1A1 TRP 148 HB3 -0.09 0.10 0.07 -0.04 3.23 3.27 2qt1A1 TRP 148 HD1 0.05 0.07 -0.12 -0.04 7.22 7.19 2qt1A1 TRP 148 HE1 0.11 0.01 -0.01 -0.04 10.20 10.27 2qt1A1 TRP 148 HE3 -0.11 0.01 -0.03 -0.04 7.59 7.42 2qt1A1 TRP 148 HZ2 0.28 -0.01 0.04 -0.04 7.44 7.71 2qt1A1 TRP 148 HZ3 -0.05 0.01 -0.04 -0.04 7.13 7.00 2qt1A1 TRP 148 HH2 0.24 0.08 0.01 -0.04 7.19 7.47 2qt1A1 PRO 149 HA -0.09 0.01 0.34 -0.51 4.44 4.18 2qt1A1 PRO 149 HB2 -0.09 0.07 0.04 -0.04 2.28 2.26 2qt1A1 PRO 149 HB3 -0.03 -0.02 0.07 -0.04 2.02 2.00 2qt1A1 PRO 149 HG2 -0.07 0.11 -0.30 -0.04 2.03 1.72 2qt1A1 PRO 149 HG3 0.02 0.02 0.01 -0.04 2.03 2.05 2qt1A1 PRO 149 HD2 -0.13 -0.10 -0.52 -0.04 3.68 2.88 2qt1A1 PRO 149 HD3 0.12 0.06 0.03 -0.04 3.65 3.81 2qt1A1 TYR 151 HA -0.01 -0.10 0.39 -0.75 4.56 4.09 2qt1A1 TYR 151 HB2 -0.18 -0.04 0.20 -0.04 3.06 3.00 2qt1A1 TYR 151 HB3 -0.70 0.12 0.23 -0.04 2.98 2.59 2qt1A1 TYR 151 HD2 -0.97 0.04 0.02 -0.04 7.15 6.20 2qt1A1 TYR 151 HE2 0.09 -0.01 -0.01 -0.04 6.85 6.87 2qt1A1 LEU 152 H -0.43 0.72 -0.56 -0.55 8.37 7.55 2qt1A1 LEU 152 HA -0.56 -0.04 0.48 -0.75 4.35 3.48 2qt1A1 LEU 152 HB2 -0.23 0.15 0.14 -0.04 1.64 1.66 2qt1A1 LEU 152 HB3 -0.21 -0.05 0.04 -0.04 1.64 1.38 2qt1A1 LEU 152 HG -0.83 0.20 0.02 -0.04 1.64 0.99 2qt1A1 LEU 152 HD13 0.05 -0.02 -0.03 -0.04 0.93 0.89 2qt1A1 LEU 152 HD23 -0.29 -0.03 -0.01 -0.04 0.89 0.51 2qt1A1 LYS 153 H -0.16 0.59 0.33 -0.55 8.42 8.63 2qt1A1 LYS 153 HA -0.09 0.03 0.53 -0.75 4.32 4.04 2qt1A1 LYS 153 HB2 -0.07 0.13 0.13 -0.04 1.87 2.03 2qt1A1 LYS 153 HB3 -0.04 -0.01 0.00 -0.04 1.79 1.70 2qt1A1 LYS 153 HG2 -0.01 -0.03 -0.14 -0.04 1.46 1.25 2qt1A1 LYS 153 HG3 -0.03 -0.01 0.04 -0.04 1.46 1.42 2qt1A1 LYS 153 HD2 -0.02 0.01 -0.01 -0.04 1.69 1.63 2qt1A1 LYS 153 HD3 -0.01 0.00 -0.05 -0.04 1.68 1.58 2qt1A1 LYS 153 HE2 0.01 -0.03 -0.02 -0.04 2.99 2.91 2qt1A1 LYS 153 HE3 0.01 -0.00 -0.03 -0.04 2.99 2.92 2qt1A1 TYR 154 H 0.01 0.18 -0.19 -0.55 8.29 7.75 2qt1A1 TYR 154 HA -0.08 0.02 0.51 -0.75 4.56 4.26 2qt1A1 TYR 154 HB2 -0.05 0.01 0.12 -0.04 3.06 3.10 2qt1A1 TYR 154 HB3 -0.12 0.18 0.19 -0.04 2.98 3.19 2qt1A1 TYR 154 HD2 0.12 0.02 0.01 -0.04 7.15 7.25 2qt1A1 TYR 154 HE2 0.16 -0.11 -0.10 -0.04 6.85 6.76 2qt1A1 ARG 155 H -0.36 0.60 -0.02 -0.55 8.46 8.13 2qt1A1 ARG 155 HA -0.50 0.03 0.47 -0.75 4.34 3.58 2qt1A1 ARG 155 HB2 -0.45 0.08 0.13 -0.04 1.90 1.62 2qt1A1 ARG 155 HB3 -0.37 -0.02 0.02 -0.04 1.80 1.38 2qt1A1 ARG 155 HG2 -1.07 0.18 0.06 -0.04 1.67 0.79 2qt1A1 ARG 155 HG3 -0.75 -0.09 -0.01 -0.04 1.67 0.78 2qt1A1 ARG 155 HD2 -0.62 0.02 -0.07 -0.04 3.22 2.50 2qt1A1 ARG 155 HD3 -0.05 -0.11 -0.04 -0.04 3.22 2.98 2qt1A1 GLN 156 H -0.19 0.43 -0.20 -0.55 8.47 7.96 2qt1A1 GLN 156 HA -0.15 0.00 0.71 -0.75 4.36 4.17 2qt1A1 GLN 156 HB2 -0.09 0.00 0.08 -0.04 2.15 2.10 2qt1A1 GLN 156 HB3 -0.12 -0.07 0.11 -0.04 2.02 1.91 2qt1A1 GLN 156 HG2 -0.10 0.05 0.28 -0.04 2.40 2.58 2qt1A1 GLN 156 HG3 -0.07 0.07 0.03 -0.04 2.39 2.39 2qt1A1 GLN 156 HE21 -0.04 -0.05 -0.00 -0.04 6.97 6.84 2qt1A1 GLN 156 HE22 -0.05 -0.02 0.05 -0.04 7.69 7.63 2qt1A1 GLU 157 H -0.08 0.56 -0.13 -0.55 8.60 8.41 2qt1A1 GLU 157 HA -0.04 -0.01 0.27 -0.75 4.29 3.76 2qt1A1 GLU 157 HB2 0.06 0.10 0.21 -0.04 2.09 2.42 2qt1A1 GLU 157 HB3 0.05 -0.06 0.12 -0.04 1.99 2.06 2qt1A1 GLU 157 HG2 0.02 -0.04 0.03 -0.04 2.34 2.31 2qt1A1 GLU 157 HG3 -0.00 0.09 0.05 -0.04 2.34 2.43 2qt1A1 GLN 159 HA -0.16 -0.09 0.34 -0.75 4.36 3.70 2qt1A1 GLN 159 HB2 -0.10 0.11 0.02 -0.04 2.15 2.15 2qt1A1 GLN 159 HB3 -0.10 -0.09 0.02 -0.04 2.02 1.82 2qt1A1 ASP 160 H -0.10 0.37 0.51 -0.55 8.40 8.63 2qt1A1 ASP 160 HA -0.08 0.18 0.89 -0.75 4.63 4.87 2qt1A1 ASP 160 HB2 -0.04 -0.04 0.20 -0.04 2.71 2.79 2qt1A1 ASP 160 HB3 -0.05 -0.04 0.04 -0.04 2.70 2.60 2qt1A1 ILE 161 H -0.20 0.12 -0.28 -0.55 8.25 7.35 2qt1A1 ILE 161 HA -0.22 0.01 0.28 -0.75 4.18 3.51 2qt1A1 ILE 161 HB -0.44 0.04 -0.02 -0.04 1.89 1.42 2qt1A1 ILE 161 HG12 -1.62 0.05 -0.05 -0.04 1.49 -0.18 2qt1A1 ILE 161 HG13 -1.38 -0.06 0.07 -0.04 1.21 -0.20 2qt1A1 ILE 161 HG23 -0.39 0.01 -0.06 -0.04 0.93 0.44 2qt1A1 ILE 161 HD13 -1.25 -0.00 -0.07 -0.04 0.88 -0.48 2qt1A1 THR 162 H 0.07 0.09 0.15 -0.55 8.28 8.04 2qt1A1 THR 162 HA 0.04 0.19 0.69 -0.75 4.39 4.56 2qt1A1 THR 162 HB 0.15 -0.02 0.18 -0.04 4.32 4.59 2qt1A1 THR 162 HG23 0.08 0.01 0.02 -0.04 1.22 1.29 2qt1A1 TRP 163 H -0.27 0.14 -0.17 -0.55 7.97 7.13 2qt1A1 TRP 163 HA -0.05 0.13 0.47 -0.75 4.62 4.41 2qt1A1 TRP 163 HB2 -0.06 0.00 0.12 -0.04 3.23 3.25 2qt1A1 TRP 163 HB3 -0.02 0.12 -0.09 -0.04 3.23 3.19 2qt1A1 TRP 163 HD1 -0.21 0.18 -0.20 -0.04 7.22 6.95 2qt1A1 TRP 163 HE1 -0.94 -0.12 -0.17 -0.04 10.20 8.94 2qt1A1 TRP 163 HE3 0.00 -0.08 -0.15 -0.04 7.59 7.33 2qt1A1 TRP 163 HZ2 -0.41 -0.13 -0.11 -0.04 7.44 6.75 2qt1A1 TRP 163 HZ3 0.06 -0.03 -0.00 -0.04 7.13 7.12 2qt1A1 TRP 163 HH2 0.22 0.04 -0.11 -0.04 7.19 7.30 2qt1A1 GLU 164 H 0.12 0.16 0.09 -0.55 8.60 8.42 2qt1A1 GLU 164 HA -0.16 0.08 0.46 -0.75 4.29 3.91 2qt1A1 GLU 164 HB2 -0.00 0.02 0.09 -0.04 2.09 2.15 2qt1A1 GLU 164 HB3 -0.06 0.02 -0.07 -0.04 1.99 1.85 2qt1A1 GLU 164 HG2 -0.04 0.02 -0.03 -0.04 2.34 2.26 2qt1A1 GLU 164 HG3 0.00 -0.01 -0.00 -0.04 2.34 2.29 2qt1A1 VAL 165 H -0.24 0.20 0.18 -0.55 8.24 7.82 2qt1A1 VAL 165 HA -0.37 0.21 0.79 -0.75 4.13 4.00 2qt1A1 VAL 165 HB -0.59 -0.01 -0.00 -0.04 2.12 1.47 2qt1A1 VAL 165 HG13 -0.69 -0.04 -0.40 -0.04 0.97 -0.20 2qt1A1 VAL 165 HG23 -0.81 0.03 -0.27 -0.04 0.95 -0.14 2qt1A1 VAL 166 H -0.28 0.68 0.27 -0.55 8.24 8.36 2qt1A1 VAL 166 HA -0.01 0.14 0.93 -0.75 4.13 4.44 2qt1A1 VAL 166 HB 0.07 -0.01 0.22 -0.04 2.12 2.36 2qt1A1 VAL 166 HG13 0.19 -0.01 -0.13 -0.04 0.97 0.98 2qt1A1 VAL 166 HG23 -0.02 0.02 -0.04 -0.04 0.95 0.87 2qt1A1 TYR 167 H 0.23 0.22 0.13 -0.55 8.29 8.31 2qt1A1 TYR 167 HA 0.21 0.20 0.85 -0.75 4.56 5.07 2qt1A1 TYR 167 HB2 0.04 -0.01 0.10 -0.04 3.06 3.16 2qt1A1 TYR 167 HB3 0.11 -0.02 0.01 -0.04 2.98 3.04 2qt1A1 TYR 167 HD2 0.02 0.00 -0.03 -0.04 7.15 7.10 2qt1A1 TYR 167 HE2 -0.45 0.03 -0.06 -0.04 6.85 6.33 2qt1A1 LEU 168 H 0.26 0.74 0.41 -0.55 8.37 9.24 2qt1A1 LEU 168 HA 0.13 0.17 0.78 -0.75 4.35 4.68 2qt1A1 LEU 168 HB2 0.12 -0.09 -0.09 -0.04 1.64 1.55 2qt1A1 LEU 168 HB3 0.08 0.01 -0.09 -0.04 1.64 1.60 2qt1A1 LEU 168 HG 0.20 0.04 -0.27 -0.04 1.64 1.56 2qt1A1 LEU 168 HD13 0.03 -0.00 -0.16 -0.04 0.93 0.76 2qt1A1 LEU 168 HD23 0.10 0.04 -0.18 -0.04 0.89 0.81 2qt1A1 ASP 169 H 0.09 0.21 0.14 -0.55 8.40 8.29 2qt1A1 ASP 169 HA 0.10 0.15 0.86 -0.75 4.63 4.99 2qt1A1 ASP 169 HB2 0.07 0.11 0.14 -0.04 2.71 2.99 2qt1A1 ASP 169 HB3 0.06 -0.00 0.27 -0.04 2.70 2.98 2qt1A1 GLY 170 H 0.09 0.67 0.34 -0.55 8.43 8.98 2qt1A1 GLY 170 HA2 0.05 0.12 0.42 -0.51 4.01 4.09 2qt1A1 GLY 170 HA3 0.05 0.04 0.27 -0.51 4.01 3.86 2qt1A1 THR 171 H 0.05 -0.01 -0.37 -0.55 8.28 7.41 2qt1A1 THR 171 HA 0.02 0.21 0.83 -0.75 4.39 4.70 2qt1A1 THR 171 HB 0.02 0.03 0.10 -0.04 4.32 4.43 2qt1A1 THR 171 HG23 0.04 -0.01 0.03 -0.04 1.22 1.24 2qt1A1 LYS 172 H 0.04 0.27 -0.15 -0.55 8.42 8.03 2qt1A1 LYS 172 HA 0.02 0.02 0.55 -0.75 4.32 4.17 2qt1A1 LYS 172 HB2 0.03 0.00 0.09 -0.04 1.87 1.95 2qt1A1 LYS 172 HB3 0.03 -0.09 0.09 -0.04 1.79 1.77 2qt1A1 LYS 172 HG2 0.03 -0.00 0.05 -0.04 1.46 1.50 2qt1A1 LYS 172 HG3 0.04 -0.09 0.09 -0.04 1.46 1.46 2qt1A1 LYS 172 HD2 0.04 0.00 0.09 -0.04 1.69 1.78 2qt1A1 LYS 172 HD3 0.03 0.00 -0.00 -0.04 1.68 1.66 2qt1A1 LYS 172 HE2 0.03 0.02 0.02 -0.04 2.99 3.02 2qt1A1 LYS 172 HE3 0.04 -0.05 0.06 -0.04 2.99 2.99 2qt1A1 SER 173 H 0.02 0.09 0.14 -0.55 8.46 8.17 2qt1A1 SER 173 HA 0.02 0.23 0.42 -0.75 4.49 4.41 2qt1A1 SER 173 HB2 0.02 0.02 0.15 -0.04 3.95 4.09 2qt1A1 SER 173 HB3 0.01 0.12 0.15 -0.04 3.93 4.17 2qt1A1 GLU 174 H 0.02 0.20 0.14 -0.55 8.60 8.41 2qt1A1 GLU 174 HA 0.04 0.12 0.39 -0.75 4.29 4.09 2qt1A1 GLU 174 HB2 0.02 0.06 0.11 -0.04 2.09 2.24 2qt1A1 GLU 174 HB3 0.01 -0.05 0.15 -0.04 1.99 2.07 2qt1A1 GLU 174 HG2 0.02 0.04 -0.25 -0.04 2.34 2.10 2qt1A1 GLU 174 HG3 0.02 -0.01 -0.08 -0.04 2.34 2.24 2qt1A1 GLU 175 H 0.03 0.10 -0.09 -0.55 8.60 8.10 2qt1A1 GLU 175 HA 0.13 0.14 0.43 -0.75 4.29 4.23 2qt1A1 GLU 175 HB2 0.03 0.05 0.07 -0.04 2.09 2.19 2qt1A1 GLU 175 HB3 0.03 -0.05 0.05 -0.04 1.99 1.98 2qt1A1 GLU 175 HG2 0.03 0.04 -0.04 -0.04 2.34 2.34 2qt1A1 GLU 175 HG3 0.06 0.00 -0.19 -0.04 2.34 2.18 2qt1A1 ASP 176 H 0.04 0.00 -0.37 -0.55 8.40 7.53 2qt1A1 ASP 176 HA 0.02 0.09 0.34 -0.75 4.63 4.33 2qt1A1 ASP 176 HB2 0.02 -0.03 0.09 -0.04 2.71 2.76 2qt1A1 ASP 176 HB3 0.03 0.06 0.10 -0.04 2.70 2.85 2qt1A1 LEU 177 H 0.04 0.58 -0.23 -0.55 8.37 8.22 2qt1A1 LEU 177 HA 0.01 0.00 0.32 -0.75 4.35 3.93 2qt1A1 LEU 177 HB2 0.05 0.09 0.07 -0.04 1.64 1.80 2qt1A1 LEU 177 HB3 0.02 -0.04 -0.07 -0.04 1.64 1.51 2qt1A1 LEU 177 HG 0.03 -0.05 -0.13 -0.04 1.64 1.45 2qt1A1 LEU 177 HD13 0.03 -0.01 -0.15 -0.04 0.93 0.77 2qt1A1 LEU 177 HD23 0.03 0.04 -0.11 -0.04 0.89 0.82 2qt1A1 PHE 178 H 0.16 0.57 -0.14 -0.55 8.34 8.38 2qt1A1 PHE 178 HA -0.02 0.01 0.34 -0.75 4.62 4.19 2qt1A1 PHE 178 HB2 -0.02 -0.03 0.03 -0.04 3.15 3.09 2qt1A1 PHE 178 HB3 -0.05 0.02 0.15 -0.04 3.06 3.14 2qt1A1 PHE 178 HD2 -0.07 -0.04 -0.13 -0.04 7.28 6.99 2qt1A1 PHE 178 HE2 -0.24 0.03 -0.08 -0.04 7.38 7.05 2qt1A1 PHE 178 HZ -1.04 0.07 -0.06 -0.04 7.32 6.25 2qt1A1 LEU 179 H -0.03 0.59 -0.15 -0.55 8.37 8.22 2qt1A1 LEU 179 HA -0.56 0.04 0.36 -0.75 4.35 3.43 2qt1A1 LEU 179 HB2 -0.05 0.08 0.12 -0.04 1.64 1.74 2qt1A1 LEU 179 HB3 -0.09 -0.02 -0.02 -0.04 1.64 1.47 2qt1A1 LEU 179 HG 0.08 0.09 0.06 -0.04 1.64 1.82 2qt1A1 LEU 179 HD13 0.01 -0.03 -0.06 -0.04 0.93 0.82 2qt1A1 LEU 179 HD23 -0.08 0.00 -0.02 -0.04 0.89 0.75 2qt1A1 GLN 180 H -0.08 0.53 -0.16 -0.55 8.47 8.22 2qt1A1 GLN 180 HA -0.05 0.03 0.41 -0.75 4.36 3.99 2qt1A1 GLN 180 HB2 -0.02 0.00 0.10 -0.04 2.15 2.20 2qt1A1 GLN 180 HB3 -0.04 0.05 0.12 -0.04 2.02 2.10 2qt1A1 GLN 180 HG2 -0.01 0.01 -0.26 -0.04 2.40 2.11 2qt1A1 GLN 180 HG3 0.00 -0.00 0.02 -0.04 2.39 2.37 2qt1A1 GLN 180 HE21 0.07 -0.02 -0.00 -0.04 6.97 6.97 2qt1A1 GLN 180 HE22 0.06 0.04 -0.05 -0.04 7.69 7.70 2qt1A1 VAL 181 H -0.15 0.59 -0.11 -0.55 8.24 8.02 2qt1A1 VAL 181 HA -0.25 0.03 0.46 -0.75 4.13 3.62 2qt1A1 VAL 181 HB -0.20 0.08 0.07 -0.04 2.12 2.03 2qt1A1 VAL 181 HG13 -0.75 -0.01 -0.12 -0.04 0.97 0.05 2qt1A1 VAL 181 HG23 -0.29 0.02 -0.04 -0.04 0.95 0.60 2qt1A1 TYR 182 H -0.28 0.74 -0.03 -0.55 8.29 8.17 2qt1A1 TYR 182 HA -0.17 0.01 0.33 -0.75 4.56 3.98 2qt1A1 TYR 182 HB2 -0.87 0.02 0.07 -0.04 3.06 2.24 2qt1A1 TYR 182 HB3 -0.62 0.01 0.09 -0.04 2.98 2.42 2qt1A1 TYR 182 HD2 -0.05 -0.02 -0.12 -0.04 7.15 6.92 2qt1A1 TYR 182 HE2 0.06 0.13 -0.02 -0.04 6.85 6.97 2qt1A1 GLU 183 H -0.08 0.61 -0.19 -0.55 8.60 8.39 2qt1A1 GLU 183 HA -0.05 0.01 0.43 -0.75 4.29 3.92 2qt1A1 GLU 183 HB2 -0.04 0.14 0.16 -0.04 2.09 2.31 2qt1A1 GLU 183 HB3 -0.02 -0.06 -0.01 -0.04 1.99 1.86 2qt1A1 GLU 183 HG2 0.00 -0.06 0.03 -0.04 2.34 2.28 2qt1A1 GLU 183 HG3 -0.02 0.04 0.10 -0.04 2.34 2.42 2qt1A1 ASP 184 H -0.06 0.37 -0.30 -0.55 8.40 7.87 2qt1A1 ASP 184 HA 0.01 0.05 0.54 -0.75 4.63 4.48 2qt1A1 ASP 184 HB2 0.06 0.01 0.11 -0.04 2.71 2.85 2qt1A1 ASP 184 HB3 0.08 0.06 0.16 -0.04 2.70 2.96 2qt1A1 LEU 185 H -0.08 0.75 -0.00 -0.55 8.37 8.50 2qt1A1 LEU 185 HA 0.08 -0.01 0.29 -0.75 4.35 3.96 2qt1A1 LEU 185 HB2 0.04 -0.03 0.04 -0.04 1.64 1.65 2qt1A1 LEU 185 HB3 -0.17 0.09 0.11 -0.04 1.64 1.63 2qt1A1 LEU 185 HG -0.12 0.03 -0.18 -0.04 1.64 1.33 2qt1A1 LEU 185 HD13 0.22 -0.03 -0.08 -0.04 0.93 1.00 2qt1A1 LEU 185 HD23 0.06 -0.01 -0.13 -0.04 0.89 0.76 2qt1A1 ILE 186 H -0.30 0.59 -0.18 -0.55 8.25 7.81 2qt1A1 ILE 186 HA -0.25 0.03 0.29 -0.75 4.18 3.50 2qt1A1 ILE 186 HB -0.21 -0.02 0.11 -0.04 1.89 1.72 2qt1A1 ILE 186 HG12 -0.24 0.16 0.07 -0.04 1.49 1.44 2qt1A1 ILE 186 HG13 -0.12 -0.01 -0.18 -0.04 1.21 0.86 2qt1A1 ILE 186 HG23 -1.03 0.05 0.05 -0.04 0.93 -0.04 2qt1A1 ILE 186 HD13 -0.10 -0.04 -0.05 -0.04 0.88 0.66 2qt1A1 GLN 187 H -0.08 0.28 -0.55 -0.55 8.47 7.57 2qt1A1 GLN 187 HA -0.04 0.14 0.79 -0.75 4.36 4.49 2qt1A1 GLN 187 HB2 -0.00 0.18 0.05 -0.04 2.15 2.33 2qt1A1 GLN 187 HB3 -0.00 -0.08 0.12 -0.04 2.02 2.01 2qt1A1 GLN 187 HG2 -0.02 -0.06 0.02 -0.04 2.40 2.29 2qt1A1 GLN 187 HG3 -0.04 0.22 0.07 -0.04 2.39 2.60 2qt1A1 GLN 187 HE21 0.00 -0.14 -0.02 -0.04 6.97 6.77 2qt1A1 GLN 187 HE22 -0.01 0.44 0.03 -0.04 7.69 8.10 2qt1A1 GLU 188 H -0.05 0.48 -0.20 -0.55 8.60 8.28 2qt1A1 GLU 188 HA 0.06 0.00 0.76 -0.75 4.29 4.36 2qt1A1 GLU 188 HB2 0.12 0.04 0.08 -0.04 2.09 2.29 2qt1A1 GLU 188 HB3 0.27 0.00 0.05 -0.04 1.99 2.27 2qt1A1 GLU 188 HG2 0.07 0.15 -0.09 -0.04 2.34 2.43 2qt1A1 GLU 188 HG3 0.15 -0.13 -0.08 -0.04 2.34 2.24 2qt1A1 LEU 189 H -0.18 0.27 -0.06 -0.55 8.37 7.86 2qt1A1 LEU 189 HA -0.46 0.11 0.33 -0.75 4.35 3.57 2qt1A1 LEU 189 HB2 -0.19 0.06 0.05 -0.04 1.64 1.52 2qt1A1 LEU 189 HB3 -0.25 0.03 0.04 -0.04 1.64 1.42 2qt1A1 LEU 189 HG -0.39 0.16 -0.04 -0.04 1.64 1.33 2qt1A1 LEU 189 HD13 -0.19 -0.01 -0.07 -0.04 0.93 0.62 2qt1A1 LEU 189 HD23 -1.10 -0.00 -0.10 -0.04 0.89 -0.36