============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 25 rings ring int. center anis. iso. HIS 7 0.900 77.388 104.545 -18.660 -99.200 -91.000 TYR 30 0.840 85.154 112.605 -5.744 -99.200 -91.000 TRP 35 1.040 76.814 109.276 -16.416 -99.200 -91.000 TRP6 35 1.020 75.800 107.405 -15.405 -99.200 -91.000 TRP 43 1.040 70.699 106.089 -4.279 -99.200 -91.000 TRP6 43 1.020 70.766 106.898 -6.497 -99.200 -91.000 TYR 46 0.840 80.349 102.498 -2.882 -99.200 -91.000 TRP 48 1.040 82.921 98.960 -6.118 -99.200 -91.000 TRP6 48 1.020 82.115 100.419 -7.797 -99.200 -91.000 TYR 53 0.840 89.192 100.056 -12.696 -99.200 -91.000 TYR 55 0.840 95.996 100.568 -22.910 -99.200 -91.000 HIS 68 0.900 103.765 95.622 -17.259 -99.200 -91.000 PHE 71 1.000 91.630 95.024 -9.504 -99.200 -91.000 TYR 73 0.840 92.211 93.289 -3.238 -99.200 -91.000 TYR 92 0.840 101.308 91.516 -14.511 -99.200 -91.000 TRP 98 1.040 101.927 97.813 -30.493 -99.200 -91.000 TRP6 98 1.020 101.327 96.003 -31.892 -99.200 -91.000 PHE 106 1.000 85.803 91.848 -21.712 -99.200 -91.000 TRP 132 1.040 74.987 96.935 1.862 -99.200 -91.000 TRP6 132 1.020 74.144 97.509 -0.266 -99.200 -91.000 TYR 133 0.840 83.939 98.938 1.029 -99.200 -91.000 TYR 135 0.840 79.831 109.589 -3.534 -99.200 -91.000 TYR 141 0.840 91.259 107.677 0.585 -99.200 -91.000 TYR 179 0.840 87.533 104.133 -22.804 -99.200 -91.000 TYR 182 0.840 80.199 102.573 -13.643 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x33A1 GLY 73 HA2 0.04 -0.02 0.16 -0.51 4.01 3.69 1x33A1 GLY 73 HA3 0.01 -0.07 0.20 -0.51 4.01 3.65 1x33A1 ILE 74 H 0.04 0.16 0.11 -0.55 8.25 8.02 1x33A1 ILE 74 HA 0.02 0.25 0.82 -0.75 4.18 4.51 1x33A1 ILE 74 HB 0.07 -0.03 -0.00 -0.04 1.89 1.89 1x33A1 ILE 74 HG12 0.03 0.02 -0.13 -0.04 1.49 1.36 1x33A1 ILE 74 HG13 0.05 0.03 -0.03 -0.04 1.21 1.22 1x33A1 ILE 74 HG23 0.10 0.01 -0.10 -0.04 0.93 0.90 1x33A1 ILE 74 HD13 0.25 -0.01 -0.07 -0.04 0.88 1.02 1x33A1 THR 75 H -0.08 0.37 0.25 -0.55 8.28 8.26 1x33A1 THR 75 HA 0.02 0.13 0.86 -0.75 4.39 4.64 1x33A1 THR 75 HB -0.49 -0.01 0.15 -0.04 4.32 3.94 1x33A1 THR 75 HG23 0.01 -0.01 -0.12 -0.04 1.22 1.05 1x33A1 VAL 76 H 0.01 0.19 0.15 -0.55 8.24 8.04 1x33A1 VAL 76 HA -0.02 0.41 1.29 -0.75 4.13 5.05 1x33A1 VAL 76 HB 0.04 -0.03 0.08 -0.04 2.12 2.16 1x33A1 VAL 76 HG13 0.06 0.01 -0.19 -0.04 0.97 0.81 1x33A1 VAL 76 HG23 0.05 -0.01 -0.14 -0.04 0.95 0.81 1x33A1 LEU 77 H 0.07 0.48 0.36 -0.55 8.37 8.74 1x33A1 LEU 77 HA 0.09 0.15 0.78 -0.75 4.35 4.62 1x33A1 LEU 77 HB2 0.18 0.02 0.07 -0.04 1.64 1.87 1x33A1 LEU 77 HB3 0.09 0.02 -0.21 -0.04 1.64 1.49 1x33A1 LEU 77 HG 0.40 -0.00 -0.42 -0.04 1.64 1.58 1x33A1 LEU 77 HD13 0.45 -0.00 -0.12 -0.04 0.93 1.21 1x33A1 LEU 77 HD23 0.14 -0.02 0.02 -0.04 0.89 0.99 1x33A1 THR 78 H 0.10 0.25 0.21 -0.55 8.28 8.29 1x33A1 THR 78 HA 0.15 0.26 1.16 -0.75 4.39 5.21 1x33A1 THR 78 HB 0.03 -0.03 0.12 -0.04 4.32 4.40 1x33A1 THR 78 HG23 -0.00 0.02 -0.02 -0.04 1.22 1.18 1x33A1 HIS 79 H -0.18 0.66 0.36 -0.55 8.41 8.71 1x33A1 HIS 79 HA -0.27 0.12 0.58 -0.75 4.63 4.31 1x33A1 HIS 79 HB2 -0.19 0.08 -0.34 -0.04 3.26 2.78 1x33A1 HIS 79 HB3 -0.25 -0.08 -0.13 -0.04 3.20 2.69 1x33A1 HIS 79 HD2 -1.20 -0.12 -0.12 -0.04 6.97 5.49 1x33A1 HIS 79 HE1 -0.38 -0.01 0.11 -0.04 7.75 7.42 1x33A1 SER 80 H -0.99 0.25 0.26 -0.55 8.46 7.43 1x33A1 SER 80 HA -0.55 0.43 1.19 -0.75 4.49 4.81 1x33A1 SER 80 HB2 -0.30 0.03 0.14 -0.04 3.95 3.78 1x33A1 SER 80 HB3 -0.23 -0.03 -0.02 -0.04 3.93 3.61 1x33A1 GLU 81 H -0.13 0.52 0.35 -0.55 8.60 8.79 1x33A1 GLU 81 HA -0.09 0.15 0.68 -0.75 4.29 4.27 1x33A1 GLU 81 HB2 0.07 -0.07 0.18 -0.04 2.09 2.23 1x33A1 GLU 81 HB3 -0.16 0.07 -0.09 -0.04 1.99 1.77 1x33A1 GLU 81 HG2 0.27 0.03 -0.15 -0.04 2.34 2.45 1x33A1 GLU 81 HG3 0.18 0.13 -0.25 -0.04 2.34 2.35 1x33A1 LEU 82 H 0.07 0.11 0.18 -0.55 8.37 8.19 1x33A1 LEU 82 HA -0.23 0.06 0.63 -0.75 4.35 4.06 1x33A1 LEU 82 HB2 -0.09 0.03 0.09 -0.04 1.64 1.62 1x33A1 LEU 82 HB3 -0.02 -0.04 0.17 -0.04 1.64 1.71 1x33A1 LEU 82 HG -0.11 0.03 -0.37 -0.04 1.64 1.15 1x33A1 LEU 82 HD13 -0.54 -0.02 -0.03 -0.04 0.93 0.30 1x33A1 LEU 82 HD23 -0.10 -0.00 -0.07 -0.04 0.89 0.68 1x33A1 SER 83 H -0.12 0.46 0.55 -0.55 8.46 8.79 1x33A1 SER 83 HA 0.06 0.28 1.09 -0.75 4.49 5.16 1x33A1 SER 83 HB2 0.15 -0.18 0.08 -0.04 3.95 3.95 1x33A1 SER 83 HB3 0.09 0.05 0.07 -0.04 3.93 4.09 1x33A1 ALA 84 H -0.11 0.31 0.32 -0.55 8.40 8.38 1x33A1 ALA 84 HA -0.04 0.05 0.45 -0.75 4.34 4.05 1x33A1 ALA 84 HB3 -0.03 0.07 -0.03 -0.04 1.41 1.38 1x33A1 GLU 85 H -0.03 0.18 0.15 -0.55 8.60 8.35 1x33A1 GLU 85 HA -0.04 0.11 0.97 -0.75 4.29 4.57 1x33A1 GLU 85 HB2 -0.01 -0.01 0.13 -0.04 2.09 2.15 1x33A1 GLU 85 HB3 -0.01 0.07 0.01 -0.04 1.99 2.02 1x33A1 GLU 85 HG2 -0.07 0.01 -0.04 -0.04 2.34 2.19 1x33A1 GLU 85 HG3 -0.04 -0.03 -0.03 -0.04 2.34 2.20 1x33A1 ILE 86 H 0.04 0.64 0.39 -0.55 8.25 8.76 1x33A1 ILE 86 HA 0.02 0.20 0.91 -0.75 4.18 4.55 1x33A1 ILE 86 HB 0.20 -0.07 -0.11 -0.04 1.89 1.86 1x33A1 ILE 86 HG12 0.09 -0.02 -0.24 -0.04 1.49 1.28 1x33A1 ILE 86 HG13 0.12 0.02 -0.26 -0.04 1.21 1.05 1x33A1 ILE 86 HG23 -0.01 0.00 -0.22 -0.04 0.93 0.66 1x33A1 ILE 86 HD13 -0.01 0.04 -0.30 -0.04 0.88 0.57 1x33A1 GLY 87 H 0.01 0.31 0.17 -0.55 8.43 8.37 1x33A1 GLY 87 HA2 0.03 0.23 0.79 -0.51 4.01 4.56 1x33A1 GLY 87 HA3 0.02 -0.01 0.20 -0.51 4.01 3.70 1x33A1 VAL 88 H 0.03 0.48 0.23 -0.55 8.24 8.43 1x33A1 VAL 88 HA 0.01 0.23 0.98 -0.75 4.13 4.59 1x33A1 VAL 88 HB 0.02 -0.02 -0.08 -0.04 2.12 1.99 1x33A1 VAL 88 HG13 0.04 0.04 -0.04 -0.04 0.97 0.97 1x33A1 VAL 88 HG23 0.02 0.01 -0.07 -0.04 0.95 0.87 1x33A1 THR 89 H 0.01 0.26 0.03 -0.55 8.28 8.03 1x33A1 THR 89 HA 0.01 0.18 0.67 -0.75 4.39 4.49 1x33A1 THR 89 HB 0.01 -0.12 0.04 -0.04 4.32 4.20 1x33A1 THR 89 HG23 0.01 0.01 -0.36 -0.04 1.22 0.84 1x33A1 ASP 90 H 0.01 0.14 0.17 -0.55 8.40 8.17 1x33A1 ASP 90 HA 0.01 0.10 0.59 -0.75 4.63 4.58 1x33A1 SER 91 H 0.01 0.10 -0.03 -0.55 8.46 7.99 1x33A1 SER 91 HA 0.00 0.14 0.95 -0.75 4.49 4.83 1x33A1 SER 91 HB2 0.00 0.05 0.01 -0.04 3.95 3.97 1x33A1 SER 91 HB3 -0.00 0.03 0.08 -0.04 3.93 4.00 1x33A1 ILE 92 H -0.01 0.08 0.13 -0.55 8.25 7.91 1x33A1 ILE 92 HA -0.00 0.06 0.20 -0.75 4.18 3.68 1x33A1 ILE 92 HB -0.02 0.05 0.05 -0.04 1.89 1.93 1x33A1 ILE 92 HG12 -0.02 -0.03 -0.06 -0.04 1.49 1.33 1x33A1 ILE 92 HG13 -0.02 0.00 0.09 -0.04 1.21 1.24 1x33A1 ILE 92 HG23 -0.03 -0.02 -0.30 -0.04 0.93 0.54 1x33A1 ILE 92 HD13 -0.05 0.01 -0.02 -0.04 0.88 0.78 1x33A1 VAL 93 H -0.00 0.08 0.14 -0.55 8.24 7.90 1x33A1 VAL 93 HA -0.01 0.14 0.81 -0.75 4.13 4.32 1x33A1 VAL 93 HB -0.01 -0.05 0.25 -0.04 2.12 2.28 1x33A1 VAL 93 HG13 -0.01 0.00 -0.06 -0.04 0.97 0.86 1x33A1 VAL 93 HG23 -0.00 0.09 -0.12 -0.04 0.95 0.88 1x33A1 VAL 94 H -0.01 0.19 0.08 -0.55 8.24 7.94 1x33A1 VAL 94 HA -0.02 0.35 1.06 -0.75 4.13 4.76 1x33A1 VAL 94 HB -0.02 0.02 0.07 -0.04 2.12 2.15 1x33A1 VAL 94 HG13 -0.03 0.05 -0.20 -0.04 0.97 0.75 1x33A1 VAL 94 HG23 -0.02 -0.03 -0.24 -0.04 0.95 0.61 1x33A1 SER 95 H -0.03 0.73 0.44 -0.55 8.46 9.04 1x33A1 SER 95 HA -0.02 0.16 0.82 -0.75 4.49 4.69 1x33A1 SER 95 HB2 -0.03 -0.01 0.09 -0.04 3.95 3.96 1x33A1 SER 95 HB3 -0.02 0.01 -0.09 -0.04 3.93 3.79 1x33A1 SER 96 H -0.04 0.25 0.19 -0.55 8.46 8.31 1x33A1 SER 96 HA -0.08 0.25 0.79 -0.75 4.49 4.69 1x33A1 SER 96 HB2 -0.05 0.03 -0.12 -0.04 3.95 3.77 1x33A1 SER 96 HB3 -0.04 0.02 -0.28 -0.04 3.93 3.59 1x33A1 GLU 97 H -0.11 0.66 0.29 -0.55 8.60 8.90 1x33A1 GLU 97 HA -0.06 0.14 0.95 -0.75 4.29 4.57 1x33A1 GLU 97 HB2 -0.20 -0.06 0.05 -0.04 2.09 1.85 1x33A1 GLU 97 HB3 -0.06 0.14 0.01 -0.04 1.99 2.04 1x33A1 GLU 97 HG2 -0.09 -0.13 -0.40 -0.04 2.34 1.68 1x33A1 GLU 97 HG3 -0.13 -0.01 -0.12 -0.04 2.34 2.04 1x33A1 LEU 98 H -0.06 0.14 0.15 -0.55 8.37 8.05 1x33A1 LEU 98 HA -0.04 0.12 0.62 -0.75 4.35 4.30 1x33A1 LEU 98 HB2 -0.10 -0.05 0.10 -0.04 1.64 1.55 1x33A1 LEU 98 HB3 -0.10 0.02 0.00 -0.04 1.64 1.53 1x33A1 LEU 98 HG -0.19 -0.00 -0.02 -0.04 1.64 1.38 1x33A1 LEU 98 HD13 -0.74 0.01 -0.06 -0.04 0.93 0.09 1x33A1 LEU 98 HD23 -0.11 0.02 -0.11 -0.04 0.89 0.65 1x33A1 VAL 99 H 0.04 0.66 0.28 -0.55 8.24 8.68 1x33A1 VAL 99 HA 0.16 0.19 0.77 -0.75 4.13 4.49 1x33A1 VAL 99 HB 0.05 -0.02 0.15 -0.04 2.12 2.26 1x33A1 VAL 99 HG13 -0.22 -0.02 -0.05 -0.04 0.97 0.65 1x33A1 VAL 99 HG23 0.10 0.02 -0.29 -0.04 0.95 0.74 1x33A1 MET 100 H 0.13 0.27 -0.43 -0.55 8.47 7.89 1x33A1 MET 100 HA 0.30 0.27 0.83 -0.75 4.52 5.17 1x33A1 MET 100 HB2 -0.05 0.10 0.10 -0.04 2.15 2.26 1x33A1 MET 100 HB3 0.05 0.08 -0.04 -0.04 2.03 2.08 1x33A1 MET 100 HG2 -0.03 -0.05 -0.08 -0.04 2.63 2.43 1x33A1 MET 100 HG3 -0.02 -0.29 -0.14 -0.04 2.56 2.06 1x33A1 MET 100 HE3 -0.10 0.03 0.02 -0.04 2.10 2.01 1x33A1 PRO 101 HA -0.01 -0.00 0.28 -0.51 4.44 4.20 1x33A1 PRO 101 HB2 -0.66 0.08 -0.02 -0.04 2.28 1.64 1x33A1 PRO 101 HB3 -0.37 0.03 -0.05 -0.04 2.02 1.59 1x33A1 PRO 101 HG2 -1.90 0.14 -0.03 -0.04 2.03 0.21 1x33A1 PRO 101 HG3 -1.30 -0.00 -0.01 -0.04 2.03 0.68 1x33A1 PRO 101 HD2 -0.70 0.16 0.15 -0.04 3.68 3.24 1x33A1 PRO 101 HD3 -0.64 0.19 0.20 -0.04 3.65 3.36 1x33A1 TYR 102 H -0.26 0.15 -0.23 -0.55 8.29 7.40 1x33A1 TYR 102 HA -0.10 0.09 0.43 -0.75 4.56 4.22 1x33A1 TYR 102 HB2 -0.41 0.18 0.16 -0.04 3.06 2.95 1x33A1 TYR 102 HB3 -0.18 -0.05 0.07 -0.04 2.98 2.78 1x33A1 TYR 102 HD2 0.08 0.12 -0.25 -0.04 7.15 7.07 1x33A1 TYR 102 HE2 0.06 0.07 0.03 -0.04 6.85 6.97 1x33A1 THR 103 H 0.09 0.21 -0.19 -0.55 8.28 7.85 1x33A1 THR 103 HA 0.13 0.19 0.81 -0.75 4.39 4.77 1x33A1 THR 103 HB 0.05 0.01 0.15 -0.04 4.32 4.48 1x33A1 THR 103 HG23 0.07 -0.02 -0.04 -0.04 1.22 1.19 1x33A1 VAL 104 H 0.09 0.27 -0.19 -0.55 8.24 7.86 1x33A1 VAL 104 HA 0.17 0.06 0.40 -0.75 4.13 4.00 1x33A1 VAL 104 HB 0.09 -0.01 0.02 -0.04 2.12 2.19 1x33A1 VAL 104 HG13 0.16 -0.02 -0.17 -0.04 0.97 0.90 1x33A1 VAL 104 HG23 0.20 0.09 -0.21 -0.04 0.95 0.98 1x33A1 GLY 105 H 0.07 0.31 -0.09 -0.55 8.43 8.17 1x33A1 GLY 105 HA2 0.08 0.25 0.47 -0.51 4.01 4.30 1x33A1 GLY 105 HA3 0.16 -0.03 0.25 -0.51 4.01 3.88 1x33A1 THR 106 H 0.10 0.23 0.16 -0.55 8.28 8.22 1x33A1 THR 106 HA 0.00 0.15 0.40 -0.75 4.39 4.19 1x33A1 THR 106 HB 0.15 -0.11 0.16 -0.04 4.32 4.48 1x33A1 THR 106 HG23 0.05 0.02 -0.09 -0.04 1.22 1.16 1x33A1 TRP 107 H 0.36 0.10 -0.01 -0.55 7.97 7.87 1x33A1 TRP 107 HA 0.08 0.10 0.39 -0.75 4.62 4.44 1x33A1 TRP 107 HB2 0.15 0.02 0.12 -0.04 3.23 3.48 1x33A1 TRP 107 HB3 0.23 -0.09 0.06 -0.04 3.23 3.39 1x33A1 TRP 107 HD1 0.11 -0.00 0.02 -0.04 7.22 7.30 1x33A1 TRP 107 HE1 0.04 0.02 -0.02 -0.04 10.20 10.21 1x33A1 TRP 107 HE3 0.40 -0.07 -0.21 -0.04 7.59 7.68 1x33A1 TRP 107 HZ2 -0.03 0.03 -0.04 -0.04 7.44 7.35 1x33A1 TRP 107 HZ3 0.31 0.01 -0.15 -0.04 7.13 7.25 1x33A1 TRP 107 HH2 0.03 0.03 -0.08 -0.04 7.19 7.13 1x33A1 LEU 108 H 0.55 0.09 -0.20 -0.55 8.37 8.27 1x33A1 LEU 108 HA 0.11 0.01 0.30 -0.75 4.35 4.02 1x33A1 LEU 108 HB2 0.21 -0.02 -0.01 -0.04 1.64 1.77 1x33A1 LEU 108 HB3 0.05 0.09 -0.02 -0.04 1.64 1.73 1x33A1 LEU 108 HG -0.09 0.00 -0.18 -0.04 1.64 1.33 1x33A1 LEU 108 HD13 -0.10 -0.00 -0.06 -0.04 0.93 0.73 1x33A1 LEU 108 HD23 -0.38 0.02 -0.07 -0.04 0.89 0.41 1x33A1 ARG 109 H 0.04 0.38 -0.35 -0.55 8.46 7.97 1x33A1 ARG 109 HA -0.02 -0.03 0.22 -0.75 4.34 3.76 1x33A1 ARG 109 HB2 -0.20 0.22 0.23 -0.04 1.90 2.11 1x33A1 ARG 109 HB3 -0.11 0.12 0.24 -0.04 1.80 2.01 1x33A1 ARG 109 HG2 -0.18 -0.01 -0.35 -0.04 1.67 1.08 1x33A1 ARG 109 HG3 -0.68 -0.11 0.09 -0.04 1.67 0.92 1x33A1 ARG 109 HD2 -0.24 -0.02 0.02 -0.04 3.22 2.95 1x33A1 ARG 109 HD3 -0.51 -0.09 -0.01 -0.04 3.22 2.58 1x33A1 GLY 110 H -0.08 0.47 -0.19 -0.55 8.43 8.08 1x33A1 GLY 110 HA2 -0.07 0.04 0.45 -0.51 4.01 3.93 1x33A1 GLY 110 HA3 -0.13 0.00 0.31 -0.51 4.01 3.69 1x33A1 VAL 111 H -0.23 0.32 -0.07 -0.55 8.24 7.70 1x33A1 VAL 111 HA -0.09 0.10 0.64 -0.75 4.13 4.03 1x33A1 VAL 111 HB -0.61 -0.02 0.02 -0.04 2.12 1.47 1x33A1 VAL 111 HG13 -0.40 0.04 0.05 -0.04 0.97 0.62 1x33A1 VAL 111 HG23 0.07 -0.00 -0.16 -0.04 0.95 0.81 1x33A1 ALA 112 H 0.03 0.63 0.06 -0.55 8.40 8.57 1x33A1 ALA 112 HA 0.20 0.00 0.27 -0.75 4.34 4.06 1x33A1 ALA 112 HB3 0.12 -0.00 -0.00 -0.04 1.41 1.48 1x33A1 ALA 113 H 0.03 0.16 -0.84 -0.55 8.40 7.20 1x33A1 ALA 113 HA -1.10 0.10 0.41 -0.75 4.34 3.00 1x33A1 ALA 113 HB3 -0.24 0.06 0.08 -0.04 1.41 1.26 1x33A1 ASN 114 H 0.04 0.52 -0.26 -0.55 8.53 8.29 1x33A1 ASN 114 HA -0.25 0.12 0.58 -0.75 4.76 4.45 1x33A1 ASN 114 HB2 -0.55 0.10 0.09 -0.04 2.88 2.48 1x33A1 ASN 114 HB3 -0.66 -0.10 0.18 -0.04 2.79 2.17 1x33A1 ASN 114 HD21 -0.11 0.01 0.15 -0.04 7.03 7.04 1x33A1 ASN 114 HD22 -0.04 0.40 0.25 -0.04 7.74 8.31 1x33A1 TRP 115 H 0.21 0.40 -0.44 -0.55 7.97 7.59 1x33A1 TRP 115 HA -0.04 -0.01 0.63 -0.75 4.62 4.45 1x33A1 TRP 115 HB2 0.01 0.05 -0.01 -0.04 3.23 3.24 1x33A1 TRP 115 HB3 0.02 0.16 -0.03 -0.04 3.23 3.34 1x33A1 TRP 115 HD1 -0.03 -0.14 -0.51 -0.04 7.22 6.50 1x33A1 TRP 115 HE1 -0.01 0.02 -0.13 -0.04 10.20 10.04 1x33A1 TRP 115 HE3 -0.04 0.07 -0.14 -0.04 7.59 7.44 1x33A1 TRP 115 HZ2 0.00 -0.01 -0.08 -0.04 7.44 7.31 1x33A1 TRP 115 HZ3 -0.07 0.01 -0.12 -0.04 7.13 6.91 1x33A1 TRP 115 HH2 -0.01 -0.04 -0.08 -0.04 7.19 7.02 1x33A1 SER 116 H 0.14 0.62 0.15 -0.55 8.46 8.82 1x33A1 SER 116 HA 0.08 0.02 0.57 -0.75 4.49 4.41 1x33A1 SER 116 HB2 0.04 0.19 0.34 -0.04 3.95 4.49 1x33A1 SER 116 HB3 0.05 -0.13 0.02 -0.04 3.93 3.83 1x33A1 LYS 117 H 0.13 0.30 0.15 -0.55 8.42 8.44 1x33A1 LYS 117 HA 0.28 0.21 1.06 -0.75 4.32 5.12 1x33A1 LYS 117 HB2 -0.05 -0.11 -0.04 -0.04 1.87 1.63 1x33A1 LYS 117 HB3 0.13 0.07 0.05 -0.04 1.79 2.00 1x33A1 LYS 117 HG2 0.10 0.05 -0.17 -0.04 1.46 1.41 1x33A1 LYS 117 HG3 0.03 -0.09 -0.24 -0.04 1.46 1.12 1x33A1 LYS 117 HD2 0.06 0.07 -0.27 -0.04 1.69 1.51 1x33A1 LYS 117 HD3 0.02 -0.01 -0.13 -0.04 1.68 1.52 1x33A1 LYS 117 HE2 -0.11 -0.03 -0.08 -0.04 2.99 2.73 1x33A1 LYS 117 HE3 -0.24 -0.03 -0.09 -0.04 2.99 2.59 1x33A1 TYR 118 H 0.07 0.61 0.37 -0.55 8.29 8.79 1x33A1 TYR 118 HA 0.23 0.22 0.86 -0.75 4.56 5.12 1x33A1 TYR 118 HB2 -0.21 -0.08 0.08 -0.04 3.06 2.81 1x33A1 TYR 118 HB3 -0.04 0.07 -0.19 -0.04 2.98 2.77 1x33A1 TYR 118 HD2 -0.48 -0.04 -0.25 -0.04 7.15 6.34 1x33A1 TYR 118 HE2 -0.69 0.13 -0.27 -0.04 6.85 5.98 1x33A1 SER 119 H 0.08 0.40 0.32 -0.55 8.46 8.72 1x33A1 SER 119 HA -0.37 0.19 0.87 -0.75 4.49 4.43 1x33A1 SER 119 HB2 -1.31 0.01 -0.12 -0.04 3.95 2.49 1x33A1 SER 119 HB3 -0.72 -0.13 0.07 -0.04 3.93 3.12 1x33A1 TRP 120 H -0.02 0.21 0.20 -0.55 7.97 7.81 1x33A1 TRP 120 HA 0.06 0.02 0.59 -0.75 4.62 4.53 1x33A1 TRP 120 HB2 -0.01 0.08 0.14 -0.04 3.23 3.40 1x33A1 TRP 120 HB3 -0.00 -0.09 -0.02 -0.04 3.23 3.08 1x33A1 TRP 120 HD1 -0.01 0.02 0.05 -0.04 7.22 7.24 1x33A1 TRP 120 HE1 0.04 0.56 0.18 -0.04 10.20 10.94 1x33A1 TRP 120 HE3 0.06 0.02 0.01 -0.04 7.59 7.65 1x33A1 TRP 120 HZ2 -0.08 -0.10 -0.47 -0.04 7.44 6.74 1x33A1 TRP 120 HZ3 -0.12 -0.03 -0.13 -0.04 7.13 6.81 1x33A1 TRP 120 HH2 -0.27 -0.03 -0.18 -0.04 7.19 6.67 1x33A1 LEU 121 H 0.35 0.31 0.47 -0.55 8.37 8.95 1x33A1 LEU 121 HA 0.05 0.18 0.89 -0.75 4.35 4.72 1x33A1 LEU 121 HB2 0.11 0.03 -0.04 -0.04 1.64 1.71 1x33A1 LEU 121 HB3 0.08 -0.03 -0.05 -0.04 1.64 1.59 1x33A1 LEU 121 HG 0.02 -0.03 0.06 -0.04 1.64 1.65 1x33A1 LEU 121 HD13 -0.04 0.04 -0.05 -0.04 0.93 0.84 1x33A1 LEU 121 HD23 0.04 -0.02 -0.10 -0.04 0.89 0.76 1x33A1 SER 122 H 0.17 0.03 0.25 -0.55 8.46 8.37 1x33A1 SER 122 HA -0.03 0.05 0.49 -0.75 4.49 4.25 1x33A1 SER 122 HB2 0.00 0.20 0.12 -0.04 3.95 4.23 1x33A1 SER 122 HB3 0.03 -0.07 -0.01 -0.04 3.93 3.84 1x33A1 VAL 123 H -0.18 0.24 0.23 -0.55 8.24 7.98 1x33A1 VAL 123 HA -0.34 0.23 1.00 -0.75 4.13 4.27 1x33A1 VAL 123 HB -0.47 -0.07 0.09 -0.04 2.12 1.63 1x33A1 VAL 123 HG13 -0.74 0.01 -0.15 -0.04 0.97 0.05 1x33A1 VAL 123 HG23 -1.26 0.00 -0.13 -0.04 0.95 -0.49 1x33A1 ARG 124 H -0.36 0.26 0.14 -0.55 8.46 7.94 1x33A1 ARG 124 HA -0.15 0.22 0.95 -0.75 4.34 4.60 1x33A1 ARG 124 HB2 -0.21 0.01 -0.06 -0.04 1.90 1.60 1x33A1 ARG 124 HB3 -0.21 0.10 0.06 -0.04 1.80 1.70 1x33A1 ARG 124 HG2 -0.19 -0.10 -0.43 -0.04 1.67 0.91 1x33A1 ARG 124 HG3 -0.22 0.14 -0.25 -0.04 1.67 1.30 1x33A1 ARG 124 HD2 -0.41 0.01 -0.11 -0.04 3.22 2.67 1x33A1 ARG 124 HD3 -0.50 -0.04 -0.17 -0.04 3.22 2.47 1x33A1 TYR 125 H 0.06 0.48 0.23 -0.55 8.29 8.51 1x33A1 TYR 125 HA -0.01 0.28 0.99 -0.75 4.56 5.08 1x33A1 TYR 125 HB2 -0.06 -0.01 0.10 -0.04 3.06 3.05 1x33A1 TYR 125 HB3 -0.03 0.02 -0.08 -0.04 2.98 2.85 1x33A1 TYR 125 HD2 0.07 0.04 -0.18 -0.04 7.15 7.05 1x33A1 TYR 125 HE2 0.05 0.03 -0.14 -0.04 6.85 6.75 1x33A1 THR 126 H 0.12 0.73 0.35 -0.55 8.28 8.93 1x33A1 THR 126 HA 0.08 0.17 1.13 -0.75 4.39 5.02 1x33A1 THR 126 HB 0.09 -0.07 0.02 -0.04 4.32 4.31 1x33A1 THR 126 HG23 0.13 0.07 -0.15 -0.04 1.22 1.22 1x33A1 TYR 127 H 0.16 0.72 0.36 -0.55 8.29 8.98 1x33A1 TYR 127 HA 0.06 0.18 0.97 -0.75 4.56 5.01 1x33A1 TYR 127 HB2 -0.03 -0.06 -0.06 -0.04 3.06 2.86 1x33A1 TYR 127 HB3 -0.04 0.06 0.10 -0.04 2.98 3.07 1x33A1 TYR 127 HD2 -0.04 -0.02 -0.25 -0.04 7.15 6.79 1x33A1 TYR 127 HE2 -0.03 0.02 -0.28 -0.04 6.85 6.52 1x33A1 ILE 128 H -0.57 0.62 0.33 -0.55 8.25 8.09 1x33A1 ILE 128 HA -0.31 0.20 0.78 -0.75 4.18 4.10 1x33A1 ILE 128 HB 0.07 -0.05 0.06 -0.04 1.89 1.93 1x33A1 ILE 128 HG12 -0.08 0.09 -0.11 -0.04 1.49 1.35 1x33A1 ILE 128 HG13 -0.01 -0.03 -0.73 -0.04 1.21 0.39 1x33A1 ILE 128 HG23 -0.08 0.03 -0.14 -0.04 0.93 0.70 1x33A1 ILE 128 HD13 -0.19 -0.02 -0.18 -0.04 0.88 0.44 1x33A1 PRO 129 HA -0.11 0.17 0.57 -0.51 4.44 4.57 1x33A1 PRO 129 HB2 0.09 -0.04 0.09 -0.04 2.28 2.38 1x33A1 PRO 129 HB3 0.10 0.19 -0.01 -0.04 2.02 2.25 1x33A1 PRO 129 HG2 -0.02 -0.03 -0.09 -0.04 2.03 1.86 1x33A1 PRO 129 HG3 0.02 -0.03 -0.32 -0.04 2.03 1.66 1x33A1 PRO 129 HD2 -0.14 0.01 -0.08 -0.04 3.68 3.42 1x33A1 PRO 129 HD3 -0.15 0.43 -0.08 -0.04 3.65 3.81 1x33A1 SER 130 H 0.06 0.30 0.39 -0.55 8.46 8.67 1x33A1 SER 130 HA 0.02 0.07 0.52 -0.75 4.49 4.35 1x33A1 SER 130 HB2 0.02 -0.06 0.10 -0.04 3.95 3.97 1x33A1 SER 130 HB3 0.01 0.07 -0.15 -0.04 3.93 3.82 1x33A1 CYS 131 H 0.10 0.01 0.24 -0.55 8.50 8.31 1x33A1 CYS 131 HA 0.04 0.19 0.91 -0.75 4.58 4.98 1x33A1 CYS 131 HB2 0.07 -0.04 0.22 -0.04 2.97 3.18 1x33A1 CYS 131 HB3 0.08 0.22 0.12 -0.04 2.97 3.36 1x33A1 PRO 132 HA -0.03 0.17 0.70 -0.51 4.44 4.77 1x33A1 PRO 132 HB2 -0.09 -0.13 0.06 -0.04 2.28 2.08 1x33A1 PRO 132 HB3 -0.07 0.06 0.14 -0.04 2.02 2.10 1x33A1 PRO 132 HG2 -0.02 0.06 0.07 -0.04 2.03 2.09 1x33A1 PRO 132 HG3 -0.01 0.11 0.00 -0.04 2.03 2.09 1x33A1 PRO 132 HD2 0.00 0.07 0.24 -0.04 3.68 3.94 1x33A1 PRO 132 HD3 0.02 0.22 0.25 -0.04 3.65 4.09 1x33A1 SER 133 H -0.19 0.18 0.18 -0.55 8.46 8.08 1x33A1 SER 133 HA -1.07 0.11 0.37 -0.75 4.49 3.14 1x33A1 SER 134 H -0.28 -0.10 -0.73 -0.55 8.46 6.81 1x33A1 SER 134 HA -0.31 0.18 0.66 -0.75 4.49 4.27 1x33A1 THR 135 H -0.18 0.47 -0.13 -0.55 8.28 7.88 1x33A1 THR 135 HA -0.01 -0.00 0.48 -0.75 4.39 4.10 1x33A1 THR 135 HB 0.13 0.03 0.04 -0.04 4.32 4.47 1x33A1 THR 135 HG23 0.08 0.02 -0.15 -0.04 1.22 1.13 1x33A1 ALA 136 H 0.04 0.06 0.21 -0.55 8.40 8.16 1x33A1 ALA 136 HA 0.15 0.15 0.84 -0.75 4.34 4.73 1x33A1 ALA 136 HB3 0.05 0.00 0.05 -0.04 1.41 1.47 1x33A1 GLY 137 H 0.13 0.09 0.21 -0.55 8.43 8.31 1x33A1 GLY 137 HA2 0.05 0.25 0.20 -0.51 4.01 3.99 1x33A1 GLY 137 HA3 0.06 0.09 0.66 -0.51 4.01 4.31 1x33A1 SER 138 H 0.01 0.55 0.24 -0.55 8.46 8.71 1x33A1 SER 138 HA -0.13 0.19 0.96 -0.75 4.49 4.75 1x33A1 SER 138 HB2 -0.17 0.05 0.01 -0.04 3.95 3.80 1x33A1 SER 138 HB3 -0.02 -0.02 -0.15 -0.04 3.93 3.70 1x33A1 ILE 139 H -0.37 0.56 0.33 -0.55 8.25 8.22 1x33A1 ILE 139 HA -0.17 0.29 1.08 -0.75 4.18 4.62 1x33A1 ILE 139 HB -0.44 -0.04 -0.14 -0.04 1.89 1.23 1x33A1 ILE 139 HG12 -0.31 0.06 -0.22 -0.04 1.49 0.98 1x33A1 ILE 139 HG13 -0.25 0.02 0.03 -0.04 1.21 0.96 1x33A1 ILE 139 HG23 -0.59 0.03 -0.16 -0.04 0.93 0.18 1x33A1 ILE 139 HD13 -0.62 -0.01 -0.19 -0.04 0.88 0.02 1x33A1 HIS 140 H -0.07 0.40 0.37 -0.55 8.41 8.57 1x33A1 HIS 140 HA -0.22 0.39 1.07 -0.75 4.63 5.11 1x33A1 HIS 140 HB2 0.00 -0.12 0.02 -0.04 3.26 3.13 1x33A1 HIS 140 HB3 0.18 0.06 0.00 -0.04 3.20 3.40 1x33A1 HIS 140 HD2 -0.03 0.10 -0.36 -0.04 6.97 6.63 1x33A1 HIS 140 HE1 0.08 -0.01 -0.11 -0.04 7.75 7.66 1x33A1 MET 141 H -0.22 0.49 0.37 -0.55 8.47 8.56 1x33A1 MET 141 HA -0.11 0.38 0.97 -0.75 4.52 5.00 1x33A1 MET 141 HB2 -0.22 0.00 -0.05 -0.04 2.15 1.84 1x33A1 MET 141 HB3 -0.26 0.00 -0.00 -0.04 2.03 1.73 1x33A1 MET 141 HG2 -0.16 0.09 -0.09 -0.04 2.63 2.43 1x33A1 MET 141 HG3 -0.19 -0.12 -0.59 -0.04 2.56 1.62 1x33A1 MET 141 HE3 -0.07 -0.00 -0.23 -0.04 2.10 1.75 1x33A1 GLY 142 H -0.21 0.48 0.34 -0.55 8.43 8.49 1x33A1 GLY 142 HA2 -0.21 0.24 0.35 -0.51 4.01 3.88 1x33A1 GLY 142 HA3 -0.03 0.04 0.24 -0.51 4.01 3.75 1x33A1 PHE 143 H 0.03 0.40 0.20 -0.55 8.34 8.42 1x33A1 PHE 143 HA -0.17 0.29 1.15 -0.75 4.62 5.13 1x33A1 PHE 143 HB2 -0.05 0.02 0.07 -0.04 3.15 3.15 1x33A1 PHE 143 HB3 -0.53 -0.01 -0.01 -0.04 3.06 2.47 1x33A1 PHE 143 HD2 -0.04 0.07 -0.18 -0.04 7.28 7.08 1x33A1 PHE 143 HE2 0.06 0.09 -0.32 -0.04 7.38 7.18 1x33A1 PHE 143 HZ 0.11 -0.04 -0.38 -0.04 7.32 6.97 1x33A1 GLN 144 H -0.18 0.53 0.37 -0.55 8.47 8.64 1x33A1 GLN 144 HA -0.06 0.11 0.76 -0.75 4.36 4.42 1x33A1 GLN 144 HB2 -0.05 0.04 -0.06 -0.04 2.15 2.04 1x33A1 GLN 144 HB3 -0.01 -0.04 -0.13 -0.04 2.02 1.80 1x33A1 GLN 144 HG2 0.02 0.00 0.04 -0.04 2.40 2.42 1x33A1 GLN 144 HG3 -0.02 0.00 -0.32 -0.04 2.39 2.01 1x33A1 GLN 144 HE21 0.01 0.31 -0.26 -0.04 6.97 7.00 1x33A1 GLN 144 HE22 0.02 -0.08 -0.07 -0.04 7.69 7.52 1x33A1 TYR 145 H 0.16 0.04 0.15 -0.55 8.29 8.09 1x33A1 TYR 145 HA 0.05 0.25 1.16 -0.75 4.56 5.27 1x33A1 TYR 145 HB2 0.04 -0.04 0.07 -0.04 3.06 3.09 1x33A1 TYR 145 HB3 0.04 0.14 0.15 -0.04 2.98 3.28 1x33A1 TYR 145 HD2 0.02 0.12 0.00 -0.04 7.15 7.26 1x33A1 TYR 145 HE2 -0.04 -0.02 -0.11 -0.04 6.85 6.64 1x33A1 ASP 146 H 0.13 0.04 0.07 -0.55 8.40 8.10 1x33A1 ASP 146 HA 0.10 0.23 0.81 -0.75 4.63 5.01 1x33A1 ASP 146 HB2 0.08 0.09 0.11 -0.04 2.71 2.95 1x33A1 ASP 146 HB3 0.07 -0.02 0.24 -0.04 2.70 2.94 1x33A1 MET 147 H 0.09 0.38 -0.11 -0.55 8.47 8.28 1x33A1 MET 147 HA 0.06 0.06 0.11 -0.75 4.52 3.99 1x33A1 MET 147 HB2 0.08 -0.05 -0.06 -0.04 2.15 2.08 1x33A1 MET 147 HB3 0.11 0.04 -0.06 -0.04 2.03 2.07 1x33A1 MET 147 HG2 0.11 0.13 -0.13 -0.04 2.63 2.70 1x33A1 MET 147 HG3 0.18 0.01 -0.15 -0.04 2.56 2.57 1x33A1 MET 147 HE3 0.03 -0.01 -0.41 -0.04 2.10 1.67 1x33A1 ALA 148 H 0.05 -0.07 -0.76 -0.55 8.40 7.07 1x33A1 ALA 148 HA 0.03 0.12 0.48 -0.75 4.34 4.21 1x33A1 ALA 148 HB3 0.02 -0.04 -0.03 -0.04 1.41 1.33 1x33A1 ASP 149 H 0.04 0.71 -0.04 -0.55 8.40 8.55 1x33A1 ASP 149 HA 0.02 -0.03 0.40 -0.75 4.63 4.26 1x33A1 ASP 149 HB2 0.04 0.04 -0.00 -0.04 2.71 2.74 1x33A1 ASP 149 HB3 0.03 0.05 -0.01 -0.04 2.70 2.73 1x33A1 THR 150 H 0.01 0.03 0.12 -0.55 8.28 7.89 1x33A1 THR 150 HA 0.01 0.14 0.48 -0.75 4.39 4.26 1x33A1 THR 150 HB 0.00 -0.07 -0.03 -0.04 4.32 4.19 1x33A1 THR 150 HG23 -0.00 0.06 -0.08 -0.04 1.22 1.15 1x33A1 VAL 151 H 0.00 0.12 0.09 -0.55 8.24 7.90 1x33A1 VAL 151 HA -0.01 0.08 0.38 -0.75 4.13 3.84 1x33A1 VAL 151 HB -0.00 0.01 -0.01 -0.04 2.12 2.08 1x33A1 VAL 151 HG13 -0.00 -0.00 0.04 -0.04 0.97 0.96 1x33A1 VAL 151 HG23 -0.02 0.03 -0.21 -0.04 0.95 0.72 1x33A1 PRO 152 HA -0.02 -0.02 0.26 -0.51 4.44 4.14 1x33A1 PRO 152 HB2 -0.03 0.03 -0.14 -0.04 2.28 2.09 1x33A1 PRO 152 HB3 -0.04 -0.13 -0.04 -0.04 2.02 1.78 1x33A1 PRO 152 HG2 -0.02 0.06 -0.08 -0.04 2.03 1.95 1x33A1 PRO 152 HG3 -0.02 0.07 -0.05 -0.04 2.03 1.99 1x33A1 PRO 152 HD2 -0.02 0.09 0.02 -0.04 3.68 3.73 1x33A1 PRO 152 HD3 -0.01 0.21 0.14 -0.04 3.65 3.95 1x33A1 VAL 153 H -0.03 -0.07 0.16 -0.55 8.24 7.75 1x33A1 VAL 153 HA -0.03 0.23 0.69 -0.75 4.13 4.26 1x33A1 VAL 153 HB -0.02 -0.02 0.15 -0.04 2.12 2.19 1x33A1 VAL 153 HG13 -0.01 0.05 -0.19 -0.04 0.97 0.78 1x33A1 VAL 153 HG23 -0.02 -0.02 -0.11 -0.04 0.95 0.76 1x33A1 SER 154 H -0.05 0.11 0.16 -0.55 8.46 8.12 1x33A1 SER 154 HA -0.06 0.24 0.71 -0.75 4.49 4.63 1x33A1 SER 154 HB2 -0.05 0.05 0.12 -0.04 3.95 4.03 1x33A1 SER 154 HB3 -0.04 0.15 -0.15 -0.04 3.93 3.85 1x33A1 VAL 155 H -0.11 0.23 0.08 -0.55 8.24 7.90 1x33A1 VAL 155 HA -0.24 0.11 0.24 -0.75 4.13 3.48 1x33A1 VAL 155 HB -0.15 0.01 -0.02 -0.04 2.12 1.93 1x33A1 VAL 155 HG13 -0.50 0.03 -0.11 -0.04 0.97 0.35 1x33A1 VAL 155 HG23 -0.18 0.01 -0.02 -0.04 0.95 0.71 1x33A1 ASN 156 H -0.10 0.02 -0.28 -0.55 8.53 7.63 1x33A1 ASN 156 HA -0.14 0.14 0.33 -0.75 4.76 4.34 1x33A1 ASN 156 HB2 -0.07 0.02 0.05 -0.04 2.88 2.84 1x33A1 ASN 156 HB3 -0.07 -0.08 0.05 -0.04 2.79 2.64 1x33A1 ASN 156 HD21 -0.04 0.05 -0.08 -0.04 7.03 6.91 1x33A1 ASN 156 HD22 -0.05 -0.04 -0.07 -0.04 7.74 7.54 1x33A1 GLN 157 H -0.08 0.01 -0.17 -0.55 8.47 7.68 1x33A1 GLN 157 HA -0.07 0.10 0.32 -0.75 4.36 3.96 1x33A1 GLN 157 HB2 -0.06 -0.10 0.14 -0.04 2.15 2.09 1x33A1 GLN 157 HB3 -0.04 0.10 0.02 -0.04 2.02 2.06 1x33A1 GLN 157 HG2 -0.04 0.07 0.02 -0.04 2.40 2.40 1x33A1 GLN 157 HG3 -0.05 -0.10 0.07 -0.04 2.39 2.27 1x33A1 GLN 157 HE21 -0.02 0.07 -0.04 -0.04 6.97 6.93 1x33A1 GLN 157 HE22 -0.02 0.01 -0.02 -0.04 7.69 7.61 1x33A1 LEU 158 H -0.10 0.38 -0.23 -0.55 8.37 7.87 1x33A1 LEU 158 HA -0.04 0.04 0.31 -0.75 4.35 3.90 1x33A1 LEU 158 HB2 -0.06 -0.04 -0.05 -0.04 1.64 1.45 1x33A1 LEU 158 HB3 -0.04 0.08 -0.12 -0.04 1.64 1.53 1x33A1 LEU 158 HG -0.00 -0.01 -0.15 -0.04 1.64 1.43 1x33A1 LEU 158 HD13 0.03 -0.00 -0.33 -0.04 0.93 0.58 1x33A1 LEU 158 HD23 0.17 0.01 -0.24 -0.04 0.89 0.79 1x33A1 SER 159 H -0.31 0.38 -0.50 -0.55 8.46 7.49 1x33A1 SER 159 HA -1.77 0.04 0.47 -0.75 4.49 2.47 1x33A1 SER 159 HB2 -0.77 -0.07 0.07 -0.04 3.95 3.14 1x33A1 SER 159 HB3 -0.59 0.03 0.08 -0.04 3.93 3.42 1x33A1 ASN 160 H -0.16 0.39 -0.28 -0.55 8.53 7.94 1x33A1 ASN 160 HA -0.07 0.08 0.59 -0.75 4.76 4.60 1x33A1 ASN 160 HB2 -0.05 0.14 0.14 -0.04 2.88 3.07 1x33A1 ASN 160 HB3 -0.03 -0.07 0.08 -0.04 2.79 2.73 1x33A1 ASN 160 HD21 -0.05 -0.06 -0.04 -0.04 7.03 6.84 1x33A1 ASN 160 HD22 -0.03 -0.02 0.01 -0.04 7.74 7.65 1x33A1 LEU 161 H -0.03 0.16 -0.27 -0.55 8.37 7.68 1x33A1 LEU 161 HA 0.06 0.00 0.41 -0.75 4.35 4.07 1x33A1 LEU 161 HB2 0.06 0.05 0.01 -0.04 1.64 1.72 1x33A1 LEU 161 HB3 0.07 0.13 0.22 -0.04 1.64 2.03 1x33A1 LEU 161 HG -0.00 -0.00 0.05 -0.04 1.64 1.64 1x33A1 LEU 161 HD13 -0.00 0.04 -0.17 -0.04 0.93 0.76 1x33A1 LEU 161 HD23 0.03 -0.01 -0.00 -0.04 0.89 0.86 1x33A1 ARG 162 H 0.17 0.13 0.24 -0.55 8.46 8.44 1x33A1 ARG 162 HA 0.12 0.11 0.58 -0.75 4.34 4.40 1x33A1 ARG 162 HB2 0.20 0.01 0.17 -0.04 1.90 2.24 1x33A1 ARG 162 HB3 0.33 -0.03 0.11 -0.04 1.80 2.17 1x33A1 ARG 162 HG2 0.15 -0.01 0.07 -0.04 1.67 1.84 1x33A1 ARG 162 HG3 0.10 0.02 0.09 -0.04 1.67 1.85 1x33A1 ARG 162 HD2 0.06 0.00 0.03 -0.04 3.22 3.28 1x33A1 ARG 162 HD3 0.14 0.00 0.02 -0.04 3.22 3.34 1x33A1 GLY 163 H 0.12 0.14 0.25 -0.55 8.43 8.39 1x33A1 GLY 163 HA2 0.09 0.02 0.40 -0.51 4.01 4.01 1x33A1 GLY 163 HA3 0.15 0.03 0.49 -0.51 4.01 4.16 1x33A1 TYR 164 H 0.17 0.14 -0.13 -0.55 8.29 7.91 1x33A1 TYR 164 HA -0.06 0.35 0.56 -0.75 4.56 4.65 1x33A1 TYR 164 HB2 -0.01 0.16 0.07 -0.04 3.06 3.24 1x33A1 TYR 164 HB3 -0.00 -0.07 0.09 -0.04 2.98 2.96 1x33A1 TYR 164 HD2 -0.01 0.08 -0.10 -0.04 7.15 7.08 1x33A1 TYR 164 HE2 0.07 -0.08 -0.13 -0.04 6.85 6.66 1x33A1 VAL 165 H -0.98 0.27 0.32 -0.55 8.24 7.30 1x33A1 VAL 165 HA -0.39 0.05 0.59 -0.75 4.13 3.63 1x33A1 VAL 165 HB -0.18 0.21 -0.19 -0.04 2.12 1.93 1x33A1 VAL 165 HG13 -0.24 0.01 -0.11 -0.04 0.97 0.59 1x33A1 VAL 165 HG23 -0.16 -0.03 -0.05 -0.04 0.95 0.66 1x33A1 SER 166 H -0.33 0.28 0.22 -0.55 8.46 8.08 1x33A1 SER 166 HA -0.49 0.38 0.95 -0.75 4.49 4.57 1x33A1 SER 166 HB2 -0.45 0.04 0.13 -0.04 3.95 3.63 1x33A1 SER 166 HB3 -0.18 -0.06 -0.12 -0.04 3.93 3.53 1x33A1 GLY 167 H -0.41 0.40 0.33 -0.55 8.43 8.21 1x33A1 GLY 167 HA2 -0.19 0.04 0.47 -0.51 4.01 3.82 1x33A1 GLY 167 HA3 -0.21 0.12 0.36 -0.51 4.01 3.76 1x33A1 GLN 168 H -0.30 0.12 0.18 -0.55 8.47 7.92 1x33A1 GLN 168 HA -0.17 0.24 0.67 -0.75 4.36 4.34 1x33A1 GLN 168 HB2 -1.15 -0.11 0.12 -0.04 2.15 0.97 1x33A1 GLN 168 HB3 -0.45 0.13 0.16 -0.04 2.02 1.82 1x33A1 GLN 168 HG2 -0.18 0.04 0.09 -0.04 2.40 2.31 1x33A1 GLN 168 HG3 -0.36 -0.06 0.19 -0.04 2.39 2.12 1x33A1 GLN 168 HE21 -0.29 0.03 0.04 -0.04 6.97 6.70 1x33A1 GLN 168 HE22 -0.45 -0.04 0.07 -0.04 7.69 7.23 1x33A1 VAL 169 H -0.03 0.75 0.18 -0.55 8.24 8.60 1x33A1 VAL 169 HA -0.02 0.04 0.16 -0.75 4.13 3.55 1x33A1 VAL 169 HB 0.17 0.08 -0.18 -0.04 2.12 2.15 1x33A1 VAL 169 HG13 0.17 -0.01 -0.20 -0.04 0.97 0.89 1x33A1 VAL 169 HG23 -0.01 -0.01 -0.46 -0.04 0.95 0.43 1x33A1 TRP 170 H -0.15 0.02 -0.51 -0.55 7.97 6.78 1x33A1 TRP 170 HA 0.06 0.15 0.84 -0.75 4.62 4.92 1x33A1 TRP 170 HB2 0.02 -0.06 -0.08 -0.04 3.23 3.07 1x33A1 TRP 170 HB3 0.03 0.10 -0.12 -0.04 3.23 3.19 1x33A1 TRP 170 HD1 0.01 0.11 -0.01 -0.04 7.22 7.29 1x33A1 TRP 170 HE1 0.00 -0.02 0.03 -0.04 10.20 10.17 1x33A1 TRP 170 HE3 0.01 -0.02 -0.11 -0.04 7.59 7.42 1x33A1 TRP 170 HZ2 0.00 -0.01 0.03 -0.04 7.44 7.41 1x33A1 TRP 170 HZ3 0.00 -0.05 0.00 -0.04 7.13 7.04 1x33A1 TRP 170 HH2 0.00 -0.03 0.02 -0.04 7.19 7.14 1x33A1 SER 171 H -0.35 0.68 -0.15 -0.55 8.46 8.10 1x33A1 SER 171 HA -0.24 0.08 0.77 -0.75 4.49 4.35 1x33A1 SER 171 HB2 -0.91 -0.05 0.10 -0.04 3.95 3.06 1x33A1 SER 171 HB3 -0.38 0.09 0.12 -0.04 3.93 3.72 1x33A1 GLY 172 H -0.11 0.07 0.15 -0.55 8.43 8.00 1x33A1 GLY 172 HA2 -0.03 0.05 0.28 -0.51 4.01 3.80 1x33A1 GLY 172 HA3 0.02 0.31 0.65 -0.51 4.01 4.48 1x33A1 SER 173 H -0.03 0.14 -0.07 -0.55 8.46 7.96 1x33A1 SER 173 HA -0.05 0.18 0.39 -0.75 4.49 4.26 1x33A1 SER 173 HB2 -0.02 0.02 0.08 -0.04 3.95 3.99 1x33A1 SER 173 HB3 0.00 0.14 0.05 -0.04 3.93 4.08 1x33A1 ALA 174 H -0.04 -0.02 -0.65 -0.55 8.40 7.14 1x33A1 ALA 174 HA -0.07 0.17 0.57 -0.75 4.34 4.25 1x33A1 ALA 174 HB3 -0.06 0.03 0.02 -0.04 1.41 1.36 1x33A1 GLY 175 H -0.03 0.52 -0.18 -0.55 8.43 8.20 1x33A1 GLY 175 HA2 -0.01 0.04 0.33 -0.51 4.01 3.87 1x33A1 GLY 175 HA3 0.08 0.18 0.24 -0.51 4.01 4.00 1x33A1 LEU 176 H -0.08 0.20 -0.73 -0.55 8.37 7.22 1x33A1 LEU 176 HA -0.11 0.05 0.23 -0.75 4.35 3.77 1x33A1 LEU 176 HB2 -0.09 0.07 0.03 -0.04 1.64 1.61 1x33A1 LEU 176 HB3 -0.09 0.02 0.02 -0.04 1.64 1.55 1x33A1 LEU 176 HG -0.09 0.03 -0.04 -0.04 1.64 1.50 1x33A1 LEU 176 HD13 -0.09 -0.01 -0.30 -0.04 0.93 0.49 1x33A1 LEU 176 HD23 -0.15 -0.01 -0.05 -0.04 0.89 0.63 1x33A1 CYS 177 H -0.17 0.29 -0.35 -0.55 8.50 7.73 1x33A1 CYS 177 HA -0.13 0.05 0.13 -0.75 4.58 3.87 1x33A1 CYS 177 HB2 -0.18 -0.04 -0.11 -0.04 2.97 2.60 1x33A1 CYS 177 HB3 -0.23 0.11 0.01 -0.04 2.97 2.82 1x33A1 PHE 178 H -0.18 0.39 -0.50 -0.55 8.34 7.50 1x33A1 PHE 178 HA -0.06 -0.00 0.29 -0.75 4.62 4.09 1x33A1 PHE 178 HB2 -0.07 0.19 -0.01 -0.04 3.15 3.22 1x33A1 PHE 178 HB3 -0.07 -0.02 -0.11 -0.04 3.06 2.82 1x33A1 PHE 178 HD2 -0.04 0.02 -0.04 -0.04 7.28 7.18 1x33A1 PHE 178 HE2 -0.03 0.01 -0.08 -0.04 7.38 7.24 1x33A1 PHE 178 HZ -0.02 0.02 -0.07 -0.04 7.32 7.21 1x33A1 ILE 179 H -0.02 0.54 -0.24 -0.55 8.25 7.98 1x33A1 ILE 179 HA -0.08 0.06 0.48 -0.75 4.18 3.88 1x33A1 ILE 179 HB -0.17 0.10 0.00 -0.04 1.89 1.78 1x33A1 ILE 179 HG12 -0.11 -0.03 -0.15 -0.04 1.49 1.16 1x33A1 ILE 179 HG13 -0.05 0.07 -0.07 -0.04 1.21 1.12 1x33A1 ILE 179 HG23 -0.25 -0.03 -0.09 -0.04 0.93 0.52 1x33A1 ILE 179 HD13 -0.40 -0.02 -0.12 -0.04 0.88 0.30 1x33A1 ASN 180 H -0.07 0.30 -0.42 -0.55 8.53 7.80 1x33A1 ASN 180 HA -0.06 0.15 0.69 -0.75 4.76 4.78 1x33A1 ASN 180 HB2 -0.06 -0.00 0.06 -0.04 2.88 2.84 1x33A1 ASN 180 HB3 -0.09 -0.04 -0.16 -0.04 2.79 2.47 1x33A1 ASN 180 HD21 -0.05 -0.06 -0.03 -0.04 7.03 6.85 1x33A1 ASN 180 HD22 -0.05 0.00 -0.01 -0.04 7.74 7.64 1x33A1 GLY 181 H -0.03 0.19 -0.36 -0.55 8.43 7.68 1x33A1 GLY 181 HA2 -0.00 0.01 0.32 -0.51 4.01 3.83 1x33A1 GLY 181 HA3 -0.01 -0.02 0.25 -0.51 4.01 3.73 1x33A1 THR 182 H -0.05 0.07 0.02 -0.55 8.28 7.77 1x33A1 THR 182 HA -0.03 0.17 0.70 -0.75 4.39 4.47 1x33A1 ARG 183 H -0.05 0.18 0.07 -0.55 8.46 8.11 1x33A1 ARG 183 HA -0.04 0.17 0.65 -0.75 4.34 4.36 1x33A1 CYS 184 H -0.07 0.39 -0.03 -0.55 8.50 8.25 1x33A1 CYS 184 HA -0.13 0.05 0.60 -0.75 4.58 4.35 1x33A1 CYS 184 HB2 -0.12 0.06 0.09 -0.04 2.97 2.96 1x33A1 CYS 184 HB3 -0.28 -0.02 -0.16 -0.04 2.97 2.48 1x33A1 SER 185 H -0.08 0.14 0.12 -0.55 8.46 8.10 1x33A1 SER 185 HA -0.04 0.23 0.78 -0.75 4.49 4.70 1x33A1 ASP 186 H -0.06 0.10 0.11 -0.55 8.40 8.00 1x33A1 ASP 186 HA -0.04 0.17 0.73 -0.75 4.63 4.74 1x33A1 ASP 186 HB2 -0.04 -0.04 0.14 -0.04 2.71 2.74 1x33A1 ASP 186 HB3 -0.03 0.06 0.10 -0.04 2.70 2.78 1x33A1 THR 187 H -0.05 0.44 0.01 -0.55 8.28 8.13 1x33A1 THR 187 HA -0.10 0.14 0.78 -0.75 4.39 4.46 1x33A1 THR 187 HB -0.02 0.03 0.09 -0.04 4.32 4.38 1x33A1 THR 187 HG23 -0.40 0.01 -0.28 -0.04 1.22 0.51 1x33A1 SER 188 H -0.03 0.07 -0.26 -0.55 8.46 7.70 1x33A1 SER 188 HA -0.00 0.17 0.42 -0.75 4.49 4.32 1x33A1 SER 188 HB2 -0.02 -0.06 0.06 -0.04 3.95 3.88 1x33A1 SER 188 HB3 -0.01 0.07 0.03 -0.04 3.93 3.97 1x33A1 THR 189 H -0.03 0.03 -0.17 -0.55 8.28 7.56 1x33A1 THR 189 HA -0.05 0.22 0.54 -0.75 4.39 4.35 1x33A1 THR 189 HB -0.08 -0.07 0.11 -0.04 4.32 4.24 1x33A1 THR 189 HG23 -0.05 0.01 0.01 -0.04 1.22 1.15 1x33A1 ALA 190 H -0.01 0.06 -0.53 -0.55 8.40 7.37 1x33A1 ALA 190 HA 0.02 -0.18 0.31 -0.75 4.34 3.73 1x33A1 ALA 190 HB3 0.12 0.06 -0.07 -0.04 1.41 1.48 1x33A1 ILE 191 H 0.04 0.12 0.21 -0.55 8.25 8.07 1x33A1 ILE 191 HA -0.04 0.18 0.69 -0.75 4.18 4.26 1x33A1 ILE 191 HB 0.13 0.04 0.23 -0.04 1.89 2.25 1x33A1 ILE 191 HG12 -0.10 0.09 -0.15 -0.04 1.49 1.30 1x33A1 ILE 191 HG13 -0.03 0.01 -0.01 -0.04 1.21 1.14 1x33A1 ILE 191 HG23 -0.09 -0.01 -0.21 -0.04 0.93 0.57 1x33A1 ILE 191 HD13 -0.06 -0.01 -0.25 -0.04 0.88 0.51 1x33A1 SER 192 H 0.00 0.49 0.02 -0.55 8.46 8.43 1x33A1 SER 192 HA 0.01 0.23 0.81 -0.75 4.49 4.80 1x33A1 SER 192 HB2 0.10 -0.05 -0.18 -0.04 3.95 3.77 1x33A1 SER 192 HB3 0.04 -0.02 -0.13 -0.04 3.93 3.78 1x33A1 THR 193 H -0.02 0.51 0.28 -0.55 8.28 8.50 1x33A1 THR 193 HA -0.03 0.19 0.94 -0.75 4.39 4.74 1x33A1 THR 193 HB -0.12 0.03 -0.12 -0.04 4.32 4.08 1x33A1 THR 193 HG23 -0.20 -0.02 -0.20 -0.04 1.22 0.76 1x33A1 THR 194 H 0.09 0.20 0.19 -0.55 8.28 8.22 1x33A1 THR 194 HA 0.03 0.25 1.18 -0.75 4.39 5.10 1x33A1 THR 194 HB -0.10 0.01 -0.05 -0.04 4.32 4.14 1x33A1 THR 194 HG23 0.01 -0.01 0.02 -0.04 1.22 1.20 1x33A1 LEU 195 H -0.09 0.61 0.32 -0.55 8.37 8.67 1x33A1 LEU 195 HA -0.47 0.12 0.63 -0.75 4.35 3.88 1x33A1 LEU 195 HB2 -0.46 0.02 -0.02 -0.04 1.64 1.14 1x33A1 LEU 195 HB3 -0.29 -0.10 0.13 -0.04 1.64 1.34 1x33A1 LEU 195 HG -0.19 -0.01 -0.47 -0.04 1.64 0.93 1x33A1 LEU 195 HD13 -0.58 0.01 -0.12 -0.04 0.93 0.20 1x33A1 LEU 195 HD23 -0.28 -0.00 -0.13 -0.04 0.89 0.45 1x33A1 ASP 196 H -0.12 0.19 0.05 -0.55 8.40 7.98 1x33A1 ASP 196 HA -0.04 0.12 0.57 -0.75 4.63 4.52 1x33A1 ASP 196 HB2 -0.04 -0.05 0.10 -0.04 2.71 2.68 1x33A1 ASP 196 HB3 -0.01 0.06 0.07 -0.04 2.70 2.78 1x33A1 VAL 197 H -0.04 0.41 0.02 -0.55 8.24 8.08 1x33A1 VAL 197 HA 0.02 0.03 0.18 -0.75 4.13 3.61 1x33A1 VAL 197 HB -0.00 -0.00 -0.01 -0.04 2.12 2.06 1x33A1 VAL 197 HG13 0.04 0.02 -0.12 -0.04 0.97 0.86 1x33A1 VAL 197 HG23 0.01 0.02 -0.29 -0.04 0.95 0.65 1x33A1 SER 198 H -0.03 0.01 -0.33 -0.55 8.46 7.57 1x33A1 SER 198 HA -0.04 0.10 0.37 -0.75 4.49 4.17 1x33A1 SER 198 HB2 -0.03 0.04 -0.06 -0.04 3.95 3.85 1x33A1 SER 198 HB3 -0.03 0.01 0.06 -0.04 3.93 3.93 1x33A1 LYS 199 H -0.05 0.25 -0.23 -0.55 8.42 7.84 1x33A1 LYS 199 HA -0.05 0.27 0.91 -0.75 4.32 4.69 1x33A1 LYS 199 HB2 -0.14 -0.02 0.16 -0.04 1.87 1.82 1x33A1 LYS 199 HB3 -0.08 0.00 0.12 -0.04 1.79 1.79 1x33A1 LYS 199 HG2 -0.06 -0.05 0.01 -0.04 1.46 1.31 1x33A1 LYS 199 HG3 -0.07 -0.03 0.01 -0.04 1.46 1.33 1x33A1 LYS 199 HD2 -0.04 0.03 -0.07 -0.04 1.69 1.57 1x33A1 LYS 199 HD3 -0.04 0.00 -0.40 -0.04 1.68 1.20 1x33A1 LYS 199 HE2 -0.03 -0.05 -0.05 -0.04 2.99 2.82 1x33A1 LYS 199 HE3 -0.03 -0.00 -0.03 -0.04 2.99 2.89 1x33A1 LEU 200 H -0.01 0.31 -0.35 -0.55 8.37 7.77 1x33A1 LEU 200 HA 0.02 0.07 0.65 -0.75 4.35 4.33 1x33A1 LEU 200 HB2 0.11 0.17 0.03 -0.04 1.64 1.90 1x33A1 LEU 200 HB3 0.25 -0.09 0.11 -0.04 1.64 1.87 1x33A1 LEU 200 HG 0.04 0.05 -0.14 -0.04 1.64 1.55 1x33A1 LEU 200 HD13 0.18 -0.00 0.00 -0.04 0.93 1.06 1x33A1 LEU 200 HD23 0.12 -0.04 -0.11 -0.04 0.89 0.83 1x33A1 GLY 201 H 0.18 0.12 0.17 -0.55 8.43 8.35 1x33A1 GLY 201 HA2 0.03 -0.01 0.36 -0.51 4.01 3.88 1x33A1 GLY 201 HA3 0.11 0.04 0.39 -0.51 4.01 4.03 1x33A1 LYS 202 H -0.19 0.11 -0.05 -0.55 8.42 7.73 1x33A1 LYS 202 HA -0.12 0.20 0.76 -0.75 4.32 4.41 1x33A1 LYS 202 HB2 -0.20 -0.14 0.11 -0.04 1.87 1.59 1x33A1 LYS 202 HB3 -0.15 0.03 -0.01 -0.04 1.79 1.62 1x33A1 LYS 202 HG2 -0.45 -0.06 -0.07 -0.04 1.46 0.84 1x33A1 LYS 202 HG3 -0.91 0.04 -0.29 -0.04 1.46 0.26 1x33A1 LYS 202 HD2 -0.18 0.00 0.02 -0.04 1.69 1.48 1x33A1 LYS 202 HD3 -0.15 -0.06 -0.02 -0.04 1.68 1.42 1x33A1 LYS 202 HE2 -0.18 -0.01 0.05 -0.04 2.99 2.81 1x33A1 LYS 202 HE3 -0.37 0.08 0.04 -0.04 2.99 2.70 1x33A1 LYS 203 H -0.17 0.07 0.12 -0.55 8.42 7.88 1x33A1 LYS 203 HA -0.25 0.21 0.72 -0.75 4.32 4.25 1x33A1 LYS 203 HB2 -0.28 0.03 0.08 -0.04 1.87 1.66 1x33A1 LYS 203 HB3 -0.42 -0.07 0.14 -0.04 1.79 1.40 1x33A1 LYS 203 HG2 -1.59 0.00 -0.29 -0.04 1.46 -0.46 1x33A1 LYS 203 HG3 -0.58 0.04 0.04 -0.04 1.46 0.92 1x33A1 LYS 203 HD2 -0.32 0.01 -0.01 -0.04 1.69 1.33 1x33A1 LYS 203 HD3 -0.55 -0.02 -0.04 -0.04 1.68 1.03 1x33A1 LYS 203 HE2 -0.25 -0.02 -0.04 -0.04 2.99 2.63 1x33A1 LYS 203 HE3 -1.16 -0.02 -0.08 -0.04 2.99 1.69 1x33A1 TRP 204 H -0.07 0.02 0.08 -0.55 7.97 7.45 1x33A1 TRP 204 HA -0.21 0.39 1.04 -0.75 4.62 5.08 1x33A1 TRP 204 HB2 -0.12 -0.05 0.13 -0.04 3.23 3.16 1x33A1 TRP 204 HB3 -0.11 0.04 -0.03 -0.04 3.23 3.10 1x33A1 TRP 204 HD1 -0.06 -0.03 0.01 -0.04 7.22 7.10 1x33A1 TRP 204 HE1 -0.03 -0.01 -0.06 -0.04 10.20 10.07 1x33A1 TRP 204 HE3 -0.11 0.14 -0.38 -0.04 7.59 7.20 1x33A1 TRP 204 HZ2 -0.02 -0.01 -0.10 -0.04 7.44 7.27 1x33A1 TRP 204 HZ3 -0.06 0.14 -0.28 -0.04 7.13 6.89 1x33A1 TRP 204 HH2 -0.03 -0.04 -0.17 -0.04 7.19 6.91 1x33A1 TYR 205 H -0.25 0.48 0.34 -0.55 8.29 8.32 1x33A1 TYR 205 HA -0.06 0.21 0.81 -0.75 4.56 4.77 1x33A1 TYR 205 HB2 -0.95 -0.09 0.08 -0.04 3.06 2.06 1x33A1 TYR 205 HB3 -0.13 0.21 0.03 -0.04 2.98 3.05 1x33A1 TYR 205 HD2 -0.12 0.11 -0.22 -0.04 7.15 6.88 1x33A1 TYR 205 HE2 0.03 0.12 -0.23 -0.04 6.85 6.73 1x33A1 PRO 206 HA 0.21 0.16 0.82 -0.51 4.44 5.12 1x33A1 PRO 206 HB2 0.16 0.05 0.03 -0.04 2.28 2.47 1x33A1 PRO 206 HB3 0.11 -0.02 0.09 -0.04 2.02 2.16 1x33A1 PRO 206 HG2 0.19 -0.00 0.11 -0.04 2.03 2.28 1x33A1 PRO 206 HG3 0.12 0.02 0.09 -0.04 2.03 2.23 1x33A1 PRO 206 HD2 0.28 0.18 0.32 -0.04 3.68 4.42 1x33A1 PRO 206 HD3 0.09 0.14 0.21 -0.04 3.65 4.04 1x33A1 TYR 207 H 0.35 0.62 0.35 -0.55 8.29 9.05 1x33A1 TYR 207 HA 0.15 -0.05 0.55 -0.75 4.56 4.46 1x33A1 TYR 207 HB2 0.12 0.10 0.01 -0.04 3.06 3.25 1x33A1 TYR 207 HB3 0.10 0.02 0.19 -0.04 2.98 3.25 1x33A1 TYR 207 HD2 0.02 0.00 -0.52 -0.04 7.15 6.62 1x33A1 TYR 207 HE2 0.10 -0.10 -0.31 -0.04 6.85 6.50 1x33A1 LYS 208 H -0.13 0.10 0.21 -0.55 8.42 8.05 1x33A1 LYS 208 HA 0.18 0.24 0.93 -0.75 4.32 4.90 1x33A1 LYS 208 HB2 0.06 -0.07 -0.02 -0.04 1.87 1.80 1x33A1 LYS 208 HB3 0.10 -0.04 -0.00 -0.04 1.79 1.81 1x33A1 LYS 208 HG2 0.17 0.27 -0.25 -0.04 1.46 1.61 1x33A1 LYS 208 HG3 0.16 -0.03 -0.06 -0.04 1.46 1.49 1x33A1 LYS 208 HD2 0.16 0.28 -0.32 -0.04 1.69 1.76 1x33A1 LYS 208 HD3 0.13 0.00 -0.15 -0.04 1.68 1.62 1x33A1 LYS 208 HE2 0.09 -0.03 -0.06 -0.04 2.99 2.95 1x33A1 LYS 208 HE3 0.10 0.06 0.06 -0.04 2.99 3.16 1x33A1 THR 209 H 0.03 0.50 0.14 -0.55 8.28 8.39 1x33A1 THR 209 HA -0.66 0.18 0.83 -0.75 4.39 3.98 1x33A1 THR 209 HB -0.15 -0.12 0.08 -0.04 4.32 4.09 1x33A1 THR 209 HG23 0.26 0.05 -0.05 -0.04 1.22 1.43 1x33A1 SER 210 H -1.87 0.23 0.12 -0.55 8.46 6.40 1x33A1 SER 210 HA -0.29 0.07 0.32 -0.75 4.49 3.84 1x33A1 ALA 211 H -0.15 0.08 -0.18 -0.55 8.40 7.61 1x33A1 ALA 211 HA 0.00 0.07 0.31 -0.75 4.34 3.97 1x33A1 ALA 211 HB3 0.01 0.01 0.05 -0.04 1.41 1.43 1x33A1 ASP 212 H -0.02 0.09 -0.10 -0.55 8.40 7.82 1x33A1 ASP 212 HA 0.02 0.02 0.38 -0.75 4.63 4.29 1x33A1 ASP 212 HB2 0.02 -0.03 0.16 -0.04 2.71 2.82 1x33A1 ASP 212 HB3 0.04 0.09 0.08 -0.04 2.70 2.87 1x33A1 TYR 213 H 0.09 0.62 -0.22 -0.55 8.29 8.23 1x33A1 TYR 213 HA -0.01 0.04 0.37 -0.75 4.56 4.21 1x33A1 TYR 213 HB2 -0.05 -0.00 -0.03 -0.04 3.06 2.94 1x33A1 TYR 213 HB3 -0.07 0.10 0.10 -0.04 2.98 3.07 1x33A1 TYR 213 HD2 -0.01 0.05 -0.23 -0.04 7.15 6.92 1x33A1 TYR 213 HE2 0.01 0.01 -0.11 -0.04 6.85 6.73 1x33A1 ALA 214 H 0.20 0.61 0.01 -0.55 8.40 8.68 1x33A1 ALA 214 HA 0.17 -0.02 0.30 -0.75 4.34 4.04 1x33A1 ALA 214 HB3 0.08 0.03 0.08 -0.04 1.41 1.55 1x33A1 THR 215 H 0.02 0.44 -0.31 -0.55 8.28 7.89 1x33A1 THR 215 HA -0.00 0.00 0.38 -0.75 4.39 4.02 1x33A1 THR 215 HB -0.00 0.17 0.14 -0.04 4.32 4.59 1x33A1 THR 215 HG23 -0.00 -0.02 -0.08 -0.04 1.22 1.07 1x33A1 ALA 216 H -0.06 0.53 -0.06 -0.55 8.40 8.26 1x33A1 ALA 216 HA -0.05 0.00 0.50 -0.75 4.34 4.04 1x33A1 ALA 216 HB3 -0.10 0.02 0.10 -0.04 1.41 1.39 1x33A1 VAL 217 H -0.19 0.55 -0.16 -0.55 8.24 7.89 1x33A1 VAL 217 HA -0.14 0.16 0.34 -0.75 4.13 3.74 1x33A1 VAL 217 HB -0.11 0.09 -0.02 -0.04 2.12 2.04 1x33A1 VAL 217 HG13 -0.01 -0.04 -0.07 -0.04 0.97 0.80 1x33A1 VAL 217 HG23 -0.69 0.03 -0.07 -0.04 0.95 0.18 1x33A1 GLY 218 H -0.05 0.32 -0.57 -0.55 8.43 7.58 1x33A1 GLY 218 HA2 -0.01 -0.00 0.39 -0.51 4.01 3.88 1x33A1 GLY 218 HA3 -0.01 0.03 0.27 -0.51 4.01 3.79 1x33A1 VAL 219 H -0.03 0.24 -0.36 -0.55 8.24 7.54 1x33A1 VAL 219 HA -0.01 0.02 0.48 -0.75 4.13 3.87 1x33A1 VAL 219 HB -0.03 0.16 0.19 -0.04 2.12 2.41 1x33A1 VAL 219 HG13 -0.01 -0.03 -0.09 -0.04 0.97 0.79 1x33A1 VAL 219 HG23 -0.02 0.02 0.06 -0.04 0.95 0.98 1x33A1 ASP 220 H -0.04 0.50 0.01 -0.55 8.40 8.32 1x33A1 ASP 220 HA -0.02 0.12 0.43 -0.75 4.63 4.40 1x33A1 ASP 220 HB2 -0.01 0.14 -0.16 -0.04 2.71 2.64 1x33A1 ASP 220 HB3 -0.02 -0.07 -0.04 -0.04 2.70 2.53 1x33A1 VAL 221 H -0.01 0.19 0.11 -0.55 8.24 7.97 1x33A1 VAL 221 HA -0.05 0.15 0.43 -0.75 4.13 3.90 1x33A1 VAL 221 HB 0.01 -0.07 0.09 -0.04 2.12 2.10 1x33A1 VAL 221 HG13 0.02 0.02 -0.29 -0.04 0.97 0.68 1x33A1 VAL 221 HG23 0.00 0.04 0.05 -0.04 0.95 1.01 1x33A1 ASN 222 H -0.00 0.13 -0.10 -0.55 8.53 8.01 1x33A1 ASN 222 HA 0.01 -0.02 0.30 -0.75 4.76 4.30 1x33A1 ASN 222 HB2 0.00 0.03 0.01 -0.04 2.88 2.88 1x33A1 ASN 222 HB3 0.01 0.06 0.03 -0.04 2.79 2.85 1x33A1 ASN 222 HD21 0.01 0.03 0.01 -0.04 7.03 7.04 1x33A1 ASN 222 HD22 0.01 0.01 0.03 -0.04 7.74 7.75 1x33A1 ILE 223 H -0.04 0.38 -0.76 -0.55 8.25 7.29 1x33A1 ILE 223 HA -0.01 0.05 0.45 -0.75 4.18 3.92 1x33A1 ILE 223 HB -0.08 0.18 -0.04 -0.04 1.89 1.92 1x33A1 ILE 223 HG12 -0.02 -0.05 -0.03 -0.04 1.49 1.35 1x33A1 ILE 223 HG13 -0.03 -0.09 -0.06 -0.04 1.21 1.00 1x33A1 ILE 223 HG23 -0.03 -0.02 0.05 -0.04 0.93 0.89 1x33A1 ILE 223 HD13 -0.03 0.04 0.05 -0.04 0.88 0.90 1x33A1 ALA 224 H -0.04 0.51 -0.24 -0.55 8.40 8.08 1x33A1 ALA 224 HA -0.06 0.12 0.58 -0.75 4.34 4.22 1x33A1 ALA 224 HB3 -0.03 -0.02 0.04 -0.04 1.41 1.35 1x33A1 THR 225 H 0.05 0.15 -0.07 -0.55 8.28 7.87 1x33A1 THR 225 HA 0.13 0.13 0.41 -0.75 4.39 4.31 1x33A1 THR 225 HB 0.10 0.02 0.10 -0.04 4.32 4.50 1x33A1 THR 225 HG23 0.08 -0.01 0.14 -0.04 1.22 1.38 1x33A1 PRO 226 HA 0.11 0.13 0.71 -0.51 4.44 4.88 1x33A1 PRO 226 HB2 0.05 0.01 0.07 -0.04 2.28 2.37 1x33A1 PRO 226 HB3 0.04 -0.04 0.02 -0.04 2.02 2.00 1x33A1 PRO 226 HG2 0.05 0.13 -0.08 -0.04 2.03 2.09 1x33A1 PRO 226 HG3 0.03 -0.03 -0.01 -0.04 2.03 1.97 1x33A1 PRO 226 HD2 0.05 0.03 -0.88 -0.04 3.68 2.83 1x33A1 PRO 226 HD3 0.05 0.06 -0.11 -0.04 3.65 3.61 1x33A1 LEU 227 H 0.17 0.59 -0.20 -0.55 8.37 8.39 1x33A1 LEU 227 HA 0.24 0.16 0.88 -0.75 4.35 4.87 1x33A1 LEU 227 HB2 0.14 0.13 0.21 -0.04 1.64 2.08 1x33A1 LEU 227 HB3 0.24 -0.11 -0.05 -0.04 1.64 1.68 1x33A1 LEU 227 HG 0.12 -0.05 -0.02 -0.04 1.64 1.65 1x33A1 LEU 227 HD13 0.08 0.05 -0.20 -0.04 0.93 0.82 1x33A1 LEU 227 HD23 -0.03 0.01 -0.02 -0.04 0.89 0.81 1x33A1 VAL 228 H 0.18 0.42 0.12 -0.55 8.24 8.42 1x33A1 VAL 228 HA -0.13 0.24 0.91 -0.75 4.13 4.40 1x33A1 VAL 228 HB 0.03 -0.05 -0.09 -0.04 2.12 1.97 1x33A1 VAL 228 HG13 0.04 -0.02 -0.17 -0.04 0.97 0.78 1x33A1 VAL 228 HG23 0.23 -0.00 -0.09 -0.04 0.95 1.05 1x33A1 PRO 229 HA 0.08 0.08 0.60 -0.51 4.44 4.70 1x33A1 PRO 229 HB2 0.09 -0.02 0.03 -0.04 2.28 2.34 1x33A1 PRO 229 HB3 -0.25 0.06 0.11 -0.04 2.02 1.89 1x33A1 PRO 229 HG2 0.09 -0.04 0.18 -0.04 2.03 2.22 1x33A1 PRO 229 HG3 0.29 0.04 0.13 -0.04 2.03 2.46 1x33A1 PRO 229 HD2 -0.08 0.07 0.18 -0.04 3.68 3.80 1x33A1 PRO 229 HD3 -0.93 0.18 0.12 -0.04 3.65 2.98 1x33A1 ALA 230 H 0.01 0.22 0.09 -0.55 8.40 8.17 1x33A1 ALA 230 HA -0.01 0.13 0.48 -0.75 4.34 4.19 1x33A1 ALA 230 HB3 -0.19 0.05 0.01 -0.04 1.41 1.24 1x33A1 ARG 231 H -0.11 0.56 0.32 -0.55 8.46 8.68 1x33A1 ARG 231 HA 0.00 0.11 0.92 -0.75 4.34 4.62 1x33A1 ARG 231 HB2 -0.03 0.11 -0.18 -0.04 1.90 1.76 1x33A1 ARG 231 HB3 -0.01 -0.05 -0.26 -0.04 1.80 1.43 1x33A1 ARG 231 HG2 -0.04 -0.04 -0.09 -0.04 1.67 1.46 1x33A1 ARG 231 HG3 -0.04 0.00 -0.41 -0.04 1.67 1.18 1x33A1 ARG 231 HD2 -0.01 0.01 -0.25 -0.04 3.22 2.93 1x33A1 ARG 231 HD3 0.01 -0.01 -0.21 -0.04 3.22 2.97 1x33A1 LEU 232 H -0.07 0.62 0.25 -0.55 8.37 8.63 1x33A1 LEU 232 HA -0.11 0.27 0.94 -0.75 4.35 4.70 1x33A1 LEU 232 HB2 -0.20 -0.04 -0.03 -0.04 1.64 1.32 1x33A1 LEU 232 HB3 -0.39 -0.02 0.12 -0.04 1.64 1.30 1x33A1 LEU 232 HG -0.32 -0.02 -0.39 -0.04 1.64 0.87 1x33A1 LEU 232 HD13 -0.54 0.09 -0.01 -0.04 0.93 0.43 1x33A1 LEU 232 HD23 -0.77 -0.02 -0.13 -0.04 0.89 -0.08 1x33A1 VAL 233 H -0.15 0.62 0.32 -0.55 8.24 8.48 1x33A1 VAL 233 HA -0.09 0.21 1.04 -0.75 4.13 4.54 1x33A1 VAL 233 HB -0.05 -0.01 -0.07 -0.04 2.12 1.95 1x33A1 VAL 233 HG13 -0.06 -0.01 -0.09 -0.04 0.97 0.77 1x33A1 VAL 233 HG23 -0.04 -0.00 -0.21 -0.04 0.95 0.66 1x33A1 ILE 234 H -0.07 0.77 0.38 -0.55 8.25 8.78 1x33A1 ILE 234 HA -0.07 0.40 1.14 -0.75 4.18 4.90 1x33A1 ILE 234 HB -0.08 -0.08 -0.01 -0.04 1.89 1.68 1x33A1 ILE 234 HG12 -0.16 0.07 -0.21 -0.04 1.49 1.16 1x33A1 ILE 234 HG13 -0.15 -0.08 -0.64 -0.04 1.21 0.29 1x33A1 ILE 234 HG23 -0.09 0.02 -0.10 -0.04 0.93 0.71 1x33A1 ILE 234 HD13 -0.13 -0.02 -0.19 -0.04 0.88 0.49 1x33A1 ALA 235 H 0.00 0.49 0.33 -0.55 8.40 8.67 1x33A1 ALA 235 HA -0.01 0.41 0.95 -0.75 4.34 4.94 1x33A1 ALA 235 HB3 0.01 -0.03 -0.19 -0.04 1.41 1.15 1x33A1 LEU 236 H 0.00 0.31 0.23 -0.55 8.37 8.36 1x33A1 LEU 236 HA 0.03 0.31 1.08 -0.75 4.35 5.01 1x33A1 LEU 236 HB2 -0.01 0.03 0.22 -0.04 1.64 1.84 1x33A1 LEU 236 HB3 -0.01 -0.02 0.05 -0.04 1.64 1.62 1x33A1 LEU 236 HG -0.06 -0.08 -0.60 -0.04 1.64 0.87 1x33A1 LEU 236 HD13 -0.03 0.04 -0.07 -0.04 0.93 0.83 1x33A1 LEU 236 HD23 -0.13 0.02 -0.08 -0.04 0.89 0.65 1x33A1 LEU 237 H 0.06 0.40 0.16 -0.55 8.37 8.45 1x33A1 LEU 237 HA 0.02 0.25 0.52 -0.75 4.35 4.39 1x33A1 LEU 237 HB2 0.02 -0.06 0.01 -0.04 1.64 1.57 1x33A1 LEU 237 HB3 0.01 -0.06 -0.29 -0.04 1.64 1.26 1x33A1 LEU 237 HG 0.07 0.08 -0.27 -0.04 1.64 1.47 1x33A1 LEU 237 HD13 -0.01 -0.01 -0.05 -0.04 0.93 0.83 1x33A1 LEU 237 HD23 0.10 0.01 -0.19 -0.04 0.89 0.76 1x33A1 ASP 238 H 0.03 0.16 0.06 -0.55 8.40 8.10 1x33A1 ASP 238 HA 0.03 0.09 0.33 -0.75 4.63 4.32 1x33A1 ASP 238 HB2 0.05 -0.01 -0.05 -0.04 2.71 2.66 1x33A1 ASP 238 HB3 0.05 0.02 0.17 -0.04 2.70 2.90 1x33A1 GLY 239 H 0.02 0.17 -0.21 -0.55 8.43 7.87 1x33A1 GLY 239 HA2 0.04 0.27 0.34 -0.51 4.01 4.15 1x33A1 GLY 239 HA3 0.03 0.10 0.01 -0.51 4.01 3.63 1x33A1 SER 240 H 0.03 0.17 0.06 -0.55 8.46 8.17 1x33A1 SER 240 HA 0.02 0.22 0.78 -0.75 4.49 4.76 1x33A1 SER 240 HB2 0.01 0.00 0.14 -0.04 3.95 4.06 1x33A1 SER 240 HB3 0.02 0.02 0.07 -0.04 3.93 4.00 1x33A1 SER 241 H 0.02 0.07 -0.21 -0.55 8.46 7.79 1x33A1 SER 241 HA 0.01 0.24 0.79 -0.75 4.49 4.77 1x33A1 SER 241 HB2 0.01 0.05 -0.12 -0.04 3.95 3.85 1x33A1 SER 241 HB3 0.01 0.15 -0.00 -0.04 3.93 4.05 1x33A1 SER 242 H 0.01 0.17 0.17 -0.55 8.46 8.26 1x33A1 SER 242 HA 0.01 0.01 0.85 -0.75 4.49 4.60 1x33A1 SER 242 HB2 0.00 0.02 0.15 -0.04 3.95 4.09 1x33A1 SER 242 HB3 0.01 0.05 -0.05 -0.04 3.93 3.89 1x33A1 THR 243 H 0.01 0.09 0.09 -0.55 8.28 7.92 1x33A1 THR 243 HA 0.01 0.15 0.85 -0.75 4.39 4.64 1x33A1 THR 243 HB 0.01 0.01 -0.02 -0.04 4.32 4.28 1x33A1 THR 243 HG23 0.01 -0.01 0.09 -0.04 1.22 1.27 1x33A1 ALA 244 H 0.01 0.10 0.01 -0.55 8.40 7.98 1x33A1 ALA 244 HA 0.01 0.11 0.13 -0.75 4.34 3.84 1x33A1 ALA 244 HB3 0.01 0.00 -0.04 -0.04 1.41 1.34 1x33A1 VAL 245 H 0.02 0.12 0.16 -0.55 8.24 8.00 1x33A1 VAL 245 HA 0.02 0.15 0.88 -0.75 4.13 4.43 1x33A1 VAL 245 HB 0.03 -0.05 0.10 -0.04 2.12 2.16 1x33A1 VAL 245 HG13 0.03 0.04 -0.03 -0.04 0.97 0.96 1x33A1 VAL 245 HG23 0.02 0.02 -0.12 -0.04 0.95 0.83 1x33A1 ALA 246 H 0.02 0.14 0.11 -0.55 8.40 8.13 1x33A1 ALA 246 HA 0.03 0.05 0.44 -0.75 4.34 4.12 1x33A1 ALA 246 HB3 0.03 0.02 0.08 -0.04 1.41 1.49 1x33A1 ALA 247 H 0.07 0.43 0.38 -0.55 8.40 8.73 1x33A1 ALA 247 HA 0.11 0.15 0.91 -0.75 4.34 4.75 1x33A1 ALA 247 HB3 0.11 -0.02 -0.11 -0.04 1.41 1.35 1x33A1 GLY 248 H 0.14 0.33 0.24 -0.55 8.43 8.59 1x33A1 GLY 248 HA2 -0.01 0.08 0.30 -0.51 4.01 3.87 1x33A1 GLY 248 HA3 -0.07 0.12 0.34 -0.51 4.01 3.89 1x33A1 ARG 249 H -0.24 0.67 0.32 -0.55 8.46 8.66 1x33A1 ARG 249 HA -0.03 0.07 0.98 -0.75 4.34 4.62 1x33A1 ARG 249 HB2 -0.25 0.02 -0.01 -0.04 1.90 1.63 1x33A1 ARG 249 HB3 -0.36 -0.02 0.05 -0.04 1.80 1.43 1x33A1 ARG 249 HG2 -0.09 -0.04 -0.07 -0.04 1.67 1.43 1x33A1 ARG 249 HG3 -0.04 -0.07 -0.79 -0.04 1.67 0.72 1x33A1 ARG 249 HD2 0.07 0.07 -0.07 -0.04 3.22 3.24 1x33A1 ARG 249 HD3 -0.05 -0.04 -0.07 -0.04 3.22 3.02 1x33A1 ILE 250 H -0.10 0.70 0.36 -0.55 8.25 8.66 1x33A1 ILE 250 HA 0.12 0.32 1.11 -0.75 4.18 4.97 1x33A1 ILE 250 HB 0.00 -0.05 0.14 -0.04 1.89 1.95 1x33A1 ILE 250 HG12 0.23 0.04 -0.21 -0.04 1.49 1.50 1x33A1 ILE 250 HG13 0.11 -0.05 -0.22 -0.04 1.21 1.01 1x33A1 ILE 250 HG23 0.10 0.01 -0.28 -0.04 0.93 0.72 1x33A1 ILE 250 HD13 -0.04 0.00 -0.18 -0.04 0.88 0.62 1x33A1 TYR 251 H 0.28 0.75 0.35 -0.55 8.29 9.12 1x33A1 TYR 251 HA 0.03 -0.02 1.15 -0.75 4.56 4.96 1x33A1 TYR 251 HB2 -0.03 0.02 0.04 -0.04 3.06 3.05 1x33A1 TYR 251 HB3 -0.06 0.07 -0.02 -0.04 2.98 2.93 1x33A1 TYR 251 HD2 -0.05 0.06 -0.26 -0.04 7.15 6.86 1x33A1 TYR 251 HE2 -0.06 0.03 -0.08 -0.04 6.85 6.69 1x33A1 CYS 252 H 0.11 0.54 0.36 -0.55 8.50 8.96 1x33A1 CYS 252 HA -0.10 0.37 1.26 -0.75 4.58 5.35 1x33A1 CYS 252 HB2 0.11 0.03 -0.05 -0.04 2.97 3.02 1x33A1 CYS 252 HB3 0.13 -0.05 0.06 -0.04 2.97 3.08 1x33A1 THR 253 H -0.21 0.76 0.36 -0.55 8.28 8.64 1x33A1 THR 253 HA -0.36 0.23 1.15 -0.75 4.39 4.66 1x33A1 THR 253 HB -0.16 -0.05 0.17 -0.04 4.32 4.24 1x33A1 THR 253 HG23 -0.14 0.03 -0.12 -0.04 1.22 0.95 1x33A1 TYR 254 H -0.82 0.67 0.39 -0.55 8.29 7.97 1x33A1 TYR 254 HA -0.09 0.47 1.27 -0.75 4.56 5.45 1x33A1 TYR 254 HB2 0.25 -0.05 0.04 -0.04 3.06 3.26 1x33A1 TYR 254 HB3 -0.18 -0.07 -0.03 -0.04 2.98 2.66 1x33A1 TYR 254 HD2 0.10 -0.02 -0.24 -0.04 7.15 6.95 1x33A1 TYR 254 HE2 0.26 -0.03 -0.16 -0.04 6.85 6.88 1x33A1 THR 255 H 0.30 0.36 0.30 -0.55 8.28 8.69 1x33A1 THR 255 HA 0.22 0.26 0.92 -0.75 4.39 5.03 1x33A1 THR 255 HB 0.11 -0.11 0.11 -0.04 4.32 4.39 1x33A1 THR 255 HG23 0.09 0.00 -0.12 -0.04 1.22 1.15 1x33A1 ILE 256 H 0.23 0.57 0.35 -0.55 8.25 8.84 1x33A1 ILE 256 HA 0.20 0.22 1.13 -0.75 4.18 4.98 1x33A1 ILE 256 HB 0.29 -0.06 -0.12 -0.04 1.89 1.96 1x33A1 ILE 256 HG12 -0.04 0.05 -0.43 -0.04 1.49 1.03 1x33A1 ILE 256 HG13 -0.09 0.02 -0.06 -0.04 1.21 1.04 1x33A1 ILE 256 HG23 0.12 -0.00 -0.04 -0.04 0.93 0.96 1x33A1 ILE 256 HD13 -0.44 -0.01 -0.12 -0.04 0.88 0.28 1x33A1 GLN 257 H 0.05 0.57 0.33 -0.55 8.47 8.88 1x33A1 GLN 257 HA 0.02 0.20 0.92 -0.75 4.36 4.75 1x33A1 GLN 257 HB2 0.13 -0.00 0.17 -0.04 2.15 2.41 1x33A1 GLN 257 HB3 0.29 0.00 -0.03 -0.04 2.02 2.23 1x33A1 GLN 257 HG2 0.07 -0.01 -0.11 -0.04 2.40 2.31 1x33A1 GLN 257 HG3 0.04 -0.01 -0.12 -0.04 2.39 2.26 1x33A1 GLN 257 HE21 0.07 0.00 -0.06 -0.04 6.97 6.94 1x33A1 GLN 257 HE22 0.08 -0.02 -0.08 -0.04 7.69 7.63 1x33A1 MET 258 H -0.23 0.56 0.34 -0.55 8.47 8.59 1x33A1 MET 258 HA -0.01 0.25 1.11 -0.75 4.52 5.11 1x33A1 MET 258 HB2 -1.82 -0.03 0.04 -0.04 2.15 0.30 1x33A1 MET 258 HB3 -0.53 0.11 0.06 -0.04 2.03 1.63 1x33A1 MET 258 HG2 -0.25 -0.02 -0.20 -0.04 2.63 2.12 1x33A1 MET 258 HG3 -0.38 0.01 -0.14 -0.04 2.56 2.01 1x33A1 MET 258 HE3 -0.10 -0.02 -0.14 -0.04 2.10 1.80 1x33A1 ILE 259 H 0.05 0.65 0.25 -0.55 8.25 8.66 1x33A1 ILE 259 HA 0.14 0.24 0.87 -0.75 4.18 4.69 1x33A1 ILE 259 HB -0.21 -0.06 0.08 -0.04 1.89 1.66 1x33A1 ILE 259 HG12 -0.38 0.02 -0.26 -0.04 1.49 0.84 1x33A1 ILE 259 HG13 -0.23 -0.05 -0.21 -0.04 1.21 0.67 1x33A1 ILE 259 HG23 -0.28 0.01 -0.34 -0.04 0.93 0.28 1x33A1 ILE 259 HD13 -1.34 -0.00 -0.14 -0.04 0.88 -0.64 1x33A1 GLU 260 H 0.05 0.19 0.17 -0.55 8.60 8.46 1x33A1 GLU 260 HA 0.01 0.06 0.44 -0.75 4.29 4.04 1x33A1 GLU 260 HB2 0.00 -0.02 0.19 -0.04 2.09 2.21 1x33A1 GLU 260 HB3 -0.03 0.05 0.14 -0.04 1.99 2.11 1x33A1 GLU 260 HG2 -0.11 0.05 0.04 -0.04 2.34 2.27 1x33A1 GLU 260 HG3 -0.16 -0.15 -0.35 -0.04 2.34 1.64 1x33A1 PRO 261 HA -0.37 0.25 0.56 -0.51 4.44 4.37 1x33A1 PRO 261 HB2 -0.17 -0.05 -0.01 -0.04 2.28 2.00 1x33A1 PRO 261 HB3 -0.43 0.07 0.12 -0.04 2.02 1.74 1x33A1 PRO 261 HG2 -0.08 0.01 0.06 -0.04 2.03 1.98 1x33A1 PRO 261 HG3 -0.25 0.07 0.02 -0.04 2.03 1.84 1x33A1 PRO 261 HD2 -0.02 0.08 0.18 -0.04 3.68 3.88 1x33A1 PRO 261 HD3 0.13 0.03 0.17 -0.04 3.65 3.94 1x33A1 THR 262 H -0.29 0.73 0.24 -0.55 8.28 8.40 1x33A1 THR 262 HA -0.11 -0.01 0.49 -0.75 4.39 4.00 1x33A1 THR 262 HB -0.07 0.14 -0.14 -0.04 4.32 4.21 1x33A1 THR 262 HG23 -0.11 -0.01 -0.50 -0.04 1.22 0.56 1x33A1 ALA 263 H -0.10 0.11 0.11 -0.55 8.40 7.98 1x33A1 ALA 263 HA -0.13 0.05 0.49 -0.75 4.34 4.00 1x33A1 ALA 263 HB3 -0.08 0.00 0.11 -0.04 1.41 1.41 1x33A1 SER 264 H -0.14 0.12 0.23 -0.55 8.46 8.12 1x33A1 SER 264 HA -0.16 0.42 0.26 -0.75 4.49 4.25 1x33A1 SER 264 HB2 -0.11 0.05 0.01 -0.04 3.95 3.85 1x33A1 SER 264 HB3 -0.14 0.04 0.06 -0.04 3.93 3.85 1x33A1 ALA 265 H -0.07 -0.02 -0.41 -0.55 8.40 7.35 1x33A1 ALA 265 HA -0.04 0.16 0.47 -0.75 4.34 4.18 1x33A1 ALA 265 HB3 -0.04 -0.01 0.05 -0.04 1.41 1.37 1x33A1 LEU 266 H -0.07 0.58 -0.37 -0.55 8.37 7.96 1x33A1 LEU 266 HA -0.02 0.16 0.84 -0.75 4.35 4.58 1x33A1 LEU 266 HB2 -0.05 0.12 0.03 -0.04 1.64 1.70 1x33A1 LEU 266 HB3 -0.03 -0.02 0.09 -0.04 1.64 1.63 1x33A1 LEU 266 HG -0.04 -0.09 -0.14 -0.04 1.64 1.33 1x33A1 LEU 266 HD13 -0.04 -0.03 0.03 -0.04 0.93 0.85 1x33A1 LEU 266 HD23 -0.02 0.02 0.00 -0.04 0.89 0.84 1x33A1 ASN 267 H -0.07 0.30 -0.17 -0.55 8.53 8.04 1x33A1 ASN 267 HA -0.02 0.02 0.57 -0.75 4.76 4.58 1x33A1 ASN 267 HB2 -0.18 0.15 0.10 -0.04 2.88 2.91 1x33A1 ASN 267 HB3 -0.22 -0.04 0.12 -0.04 2.79 2.61 1x33A1 ASN 267 HD21 -0.15 0.11 0.11 -0.04 7.03 7.05 1x33A1 ASN 267 HD22 -0.34 0.33 0.03 -0.04 7.74 7.71 1x33A1 ASN 268 H 0.05 0.19 0.13 -0.55 8.53 8.35 1x33A1 ASN 268 HA 0.08 0.14 0.69 -0.75 4.76 4.92 1x33A1 ASN 268 HB2 0.04 0.06 0.08 -0.04 2.88 3.03 1x33A1 ASN 268 HB3 0.04 -0.10 0.08 -0.04 2.79 2.77 1x33A1 ASN 268 HD21 0.01 -0.00 -0.13 -0.04 7.03 6.87 1x33A1 ASN 268 HD22 0.02 0.03 -0.03 -0.04 7.74 7.71