============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 38 rings ring int. center anis. iso. PHE 2 1.000 30.029 17.359 26.974 -99.200 -91.000 TYR 5 0.840 29.469 16.712 16.638 -99.200 -91.000 HIS 11 0.900 37.645 18.945 0.800 -99.200 -91.000 TYR 12 0.840 42.252 18.911 3.621 -99.200 -91.000 PHE 16 1.000 37.954 9.214 7.111 -99.200 -91.000 TYR 21 0.840 34.968 5.306 -2.633 -99.200 -91.000 TRP 30 1.040 27.163 8.375 2.633 -99.200 -91.000 TRP6 30 1.020 29.159 9.097 3.682 -99.200 -91.000 HIS 37 0.900 33.490 30.348 11.586 -99.200 -91.000 PHE 41 1.000 24.251 25.904 23.723 -99.200 -91.000 PHE 65 1.000 29.934 28.724 24.475 -99.200 -91.000 PHE 66 1.000 31.216 33.009 21.812 -99.200 -91.000 TYR 68 0.840 24.811 29.735 28.550 -99.200 -91.000 TYR 75 0.840 15.208 27.404 19.688 -99.200 -91.000 TYR 94 0.840 15.471 12.200 23.439 -99.200 -91.000 PHE 97 1.000 26.567 16.802 20.870 -99.200 -91.000 PHE 100 1.000 24.775 30.947 20.986 -99.200 -91.000 TYR 111 0.840 26.335 31.658 9.593 -99.200 -91.000 PHE 116 1.000 21.277 24.133 19.495 -99.200 -91.000 TYR 117 0.840 21.031 28.341 12.614 -99.200 -91.000 PHE 119 1.000 26.269 20.070 14.814 -99.200 -91.000 TYR 132 0.840 26.751 11.073 17.590 -99.200 -91.000 TYR 136 0.840 16.570 8.971 6.351 -99.200 -91.000 PHE 141 1.000 14.622 15.644 19.486 -99.200 -91.000 PHE 145 1.000 10.244 16.426 20.893 -99.200 -91.000 PHE 147 1.000 15.268 21.779 20.117 -99.200 -91.000 PHE 158 1.000 31.768 9.801 -0.167 -99.200 -91.000 TYR 175 0.840 16.513 26.553 8.311 -99.200 -91.000 PHE 177 1.000 11.612 35.765 3.559 -99.200 -91.000 HIS 181 0.900 8.822 35.727 5.882 -99.200 -91.000 TRP 192 1.040 17.440 25.018 2.507 -99.200 -91.000 TRP6 192 1.020 15.898 26.779 2.162 -99.200 -91.000 PHE 201 1.000 28.941 34.179 5.461 -99.200 -91.000 TYR 206 0.840 29.400 19.827 1.095 -99.200 -91.000 TYR 212 0.840 19.254 4.754 8.291 -99.200 -91.000 TRP 215 1.040 29.922 5.563 15.299 -99.200 -91.000 TRP6 215 1.020 30.648 7.548 16.354 -99.200 -91.000 PHE 231 1.000 33.811 30.817 6.468 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1s68A1 MET 1 HA 0.02 -0.14 0.14 -0.75 4.52 3.78 1s68A1 MET 1 HB2 -0.01 -0.03 -0.03 -0.04 2.15 2.04 1s68A1 MET 1 HB3 -0.02 0.01 -0.03 -0.04 2.03 1.94 1s68A1 MET 1 HG2 0.03 -0.06 -0.06 -0.04 2.63 2.49 1s68A1 MET 1 HG3 0.00 -0.03 -0.06 -0.04 2.56 2.43 1s68A1 MET 1 HE3 -0.01 -0.02 -0.07 -0.04 2.10 1.96 1s68A1 PHE 2 H 0.14 0.02 -0.01 -0.55 8.34 7.94 1s68A1 PHE 2 HA -0.07 -0.02 0.22 -0.75 4.62 4.00 1s68A1 PHE 2 HB2 -0.07 -0.03 0.03 -0.04 3.15 3.04 1s68A1 PHE 2 HB3 -0.03 -0.00 -0.01 -0.04 3.06 2.98 1s68A1 PHE 2 HD2 -0.06 -0.02 -0.24 -0.04 7.28 6.93 1s68A1 PHE 2 HE2 0.02 0.00 -0.33 -0.04 7.38 7.04 1s68A1 PHE 2 HZ 0.11 0.11 -0.30 -0.04 7.32 7.20 1s68A1 LYS 3 H -0.72 0.19 0.05 -0.55 8.42 7.39 1s68A1 LYS 3 HA -0.26 0.12 0.76 -0.75 4.32 4.18 1s68A1 LYS 3 HB2 -0.11 -0.08 -0.02 -0.04 1.87 1.62 1s68A1 LYS 3 HB3 -0.10 0.04 -0.05 -0.04 1.79 1.65 1s68A1 LYS 3 HG2 -0.11 0.26 -0.34 -0.04 1.46 1.22 1s68A1 LYS 3 HG3 -0.09 -0.06 -0.12 -0.04 1.46 1.14 1s68A1 LYS 3 HD2 -0.08 -0.07 -0.01 -0.04 1.69 1.49 1s68A1 LYS 3 HD3 -0.08 0.11 0.09 -0.04 1.68 1.76 1s68A1 LYS 3 HE2 -0.05 0.11 -0.12 -0.04 2.99 2.88 1s68A1 LYS 3 HE3 -0.07 -0.05 -0.07 -0.04 2.99 2.76 1s68A1 LYS 4 H -0.16 0.11 0.03 -0.55 8.42 7.84 1s68A1 LYS 4 HA -0.04 0.08 0.37 -0.75 4.32 3.97 1s68A1 LYS 4 HB2 0.02 -0.04 0.00 -0.04 1.87 1.82 1s68A1 LYS 4 HB3 0.09 0.08 0.00 -0.04 1.79 1.92 1s68A1 LYS 4 HG2 0.12 -0.03 -0.01 -0.04 1.46 1.50 1s68A1 LYS 4 HG3 0.08 -0.02 0.00 -0.04 1.46 1.49 1s68A1 LYS 4 HD2 0.17 -0.03 0.03 -0.04 1.69 1.82 1s68A1 LYS 4 HD3 0.38 0.15 0.02 -0.04 1.68 2.19 1s68A1 LYS 4 HE2 0.22 0.03 -0.03 -0.04 2.99 3.17 1s68A1 LYS 4 HE3 0.12 -0.05 -0.01 -0.04 2.99 3.01 1s68A1 TYR 5 H 0.22 0.09 0.12 -0.55 8.29 8.18 1s68A1 TYR 5 HA -0.35 0.10 0.51 -0.75 4.56 4.06 1s68A1 TYR 5 HB2 -0.30 -0.00 0.01 -0.04 3.06 2.72 1s68A1 TYR 5 HB3 0.00 -0.04 0.00 -0.04 2.98 2.90 1s68A1 TYR 5 HD2 -0.58 -0.02 -0.10 -0.04 7.15 6.41 1s68A1 TYR 5 HE2 -0.02 -0.03 -0.09 -0.04 6.85 6.66 1s68A1 SER 6 H -0.78 0.09 0.07 -0.55 8.46 7.29 1s68A1 SER 6 HA -0.12 0.04 0.40 -0.75 4.49 4.05 1s68A1 SER 6 HB2 -0.35 0.05 0.02 -0.04 3.95 3.63 1s68A1 SER 6 HB3 -0.14 0.03 0.08 -0.04 3.93 3.86 1s68A1 SER 7 H -0.10 0.07 0.17 -0.55 8.46 8.06 1s68A1 SER 7 HA -0.07 0.07 0.51 -0.75 4.49 4.24 1s68A1 SER 7 HB2 -0.06 0.02 0.06 -0.04 3.95 3.93 1s68A1 SER 7 HB3 -0.02 0.03 0.10 -0.04 3.93 3.99 1s68A1 LEU 8 H -0.10 0.11 0.14 -0.55 8.37 7.98 1s68A1 LEU 8 HA -0.20 0.26 0.86 -0.75 4.35 4.52 1s68A1 LEU 8 HB2 -0.11 -0.07 -0.06 -0.04 1.64 1.37 1s68A1 LEU 8 HB3 -0.13 0.02 -0.18 -0.04 1.64 1.31 1s68A1 LEU 8 HG -0.08 0.00 -0.13 -0.04 1.64 1.40 1s68A1 LEU 8 HD13 -0.09 -0.01 -0.16 -0.04 0.93 0.63 1s68A1 LEU 8 HD23 -0.22 0.03 -0.34 -0.04 0.89 0.33 1s68A1 GLU 9 H -0.25 0.55 0.31 -0.55 8.60 8.67 1s68A1 GLU 9 HA -0.32 0.11 0.81 -0.75 4.29 4.14 1s68A1 GLU 9 HB2 -0.93 0.06 0.14 -0.04 2.09 1.32 1s68A1 GLU 9 HB3 -0.71 0.04 0.08 -0.04 1.99 1.36 1s68A1 GLU 9 HG2 -1.54 -0.03 0.06 -0.04 2.34 0.79 1s68A1 GLU 9 HG3 -0.47 -0.10 0.18 -0.04 2.34 1.91 1s68A1 ASN 10 H -0.34 0.09 0.22 -0.55 8.53 7.96 1s68A1 ASN 10 HA -0.25 0.26 0.80 -0.75 4.76 4.82 1s68A1 ASN 10 HB2 -0.81 -0.03 0.17 -0.04 2.88 2.17 1s68A1 ASN 10 HB3 -1.54 -0.13 0.10 -0.04 2.79 1.18 1s68A1 ASN 10 HD21 -0.06 0.06 0.03 -0.04 7.03 7.02 1s68A1 ASN 10 HD22 -0.22 -0.04 0.09 -0.04 7.74 7.53 1s68A1 HIS 11 H -0.02 0.48 0.38 -0.55 8.41 8.71 1s68A1 HIS 11 HA -0.03 0.09 0.36 -0.75 4.63 4.30 1s68A1 HIS 11 HB2 -0.06 0.06 0.07 -0.04 3.26 3.30 1s68A1 HIS 11 HB3 -0.14 0.10 0.13 -0.04 3.20 3.25 1s68A1 HIS 11 HD2 0.02 0.04 -0.13 -0.04 6.97 6.86 1s68A1 HIS 11 HE1 0.18 0.09 0.11 -0.04 7.75 8.09 1s68A1 TYR 12 H -1.01 0.05 -0.17 -0.55 8.29 6.61 1s68A1 TYR 12 HA -0.28 0.19 0.56 -0.75 4.56 4.27 1s68A1 TYR 12 HB2 -0.19 0.01 0.15 -0.04 3.06 2.98 1s68A1 TYR 12 HB3 -0.57 0.05 0.08 -0.04 2.98 2.50 1s68A1 TYR 12 HD2 -0.20 0.01 -0.14 -0.04 7.15 6.78 1s68A1 TYR 12 HE2 -0.03 0.03 -0.01 -0.04 6.85 6.79 1s68A1 ASN 13 H -0.30 0.44 -0.57 -0.55 8.53 7.56 1s68A1 ASN 13 HA 0.05 0.08 0.60 -0.75 4.76 4.74 1s68A1 ASN 13 HB2 -0.20 -0.04 0.16 -0.04 2.88 2.75 1s68A1 ASN 13 HB3 -0.06 0.18 0.25 -0.04 2.79 3.12 1s68A1 ASN 13 HD21 0.01 0.04 0.04 -0.04 7.03 7.07 1s68A1 ASN 13 HD22 -0.15 0.02 0.09 -0.04 7.74 7.66 1s68A1 SER 14 H 0.07 0.53 0.13 -0.55 8.46 8.65 1s68A1 SER 14 HA 0.08 0.11 0.32 -0.75 4.49 4.24 1s68A1 SER 14 HB2 0.05 -0.03 0.12 -0.04 3.95 4.04 1s68A1 SER 14 HB3 0.04 0.01 0.02 -0.04 3.93 3.97 1s68A1 LYS 15 H 0.07 0.13 -0.13 -0.55 8.42 7.93 1s68A1 LYS 15 HA 0.04 0.11 0.47 -0.75 4.32 4.19 1s68A1 LYS 15 HB2 0.07 -0.01 0.05 -0.04 1.87 1.94 1s68A1 LYS 15 HB3 0.05 0.05 0.01 -0.04 1.79 1.87 1s68A1 LYS 15 HG2 0.03 0.03 0.01 -0.04 1.46 1.49 1s68A1 LYS 15 HG3 0.04 -0.02 0.05 -0.04 1.46 1.48 1s68A1 LYS 15 HD2 0.03 0.01 0.01 -0.04 1.69 1.71 1s68A1 LYS 15 HD3 0.03 0.02 0.01 -0.04 1.68 1.69 1s68A1 LYS 15 HE2 0.02 0.00 0.01 -0.04 2.99 2.98 1s68A1 LYS 15 HE3 0.02 0.03 0.00 -0.04 2.99 3.00 1s68A1 PHE 16 H 0.19 0.18 -0.29 -0.55 8.34 7.87 1s68A1 PHE 16 HA -0.00 0.07 0.45 -0.75 4.62 4.38 1s68A1 PHE 16 HB2 -0.02 -0.05 0.10 -0.04 3.15 3.14 1s68A1 PHE 16 HB3 -0.03 0.22 0.16 -0.04 3.06 3.38 1s68A1 PHE 16 HD2 -0.02 0.02 -0.07 -0.04 7.28 7.17 1s68A1 PHE 16 HE2 -0.01 0.01 -0.09 -0.04 7.38 7.25 1s68A1 PHE 16 HZ -0.05 0.08 -0.00 -0.04 7.32 7.30 1s68A1 ILE 17 H 0.15 0.46 -0.08 -0.55 8.25 8.23 1s68A1 ILE 17 HA -0.18 0.03 0.38 -0.75 4.18 3.66 1s68A1 ILE 17 HB 0.13 0.08 0.07 -0.04 1.89 2.13 1s68A1 ILE 17 HG12 0.22 -0.05 -0.05 -0.04 1.49 1.57 1s68A1 ILE 17 HG13 0.20 0.17 0.00 -0.04 1.21 1.55 1s68A1 ILE 17 HG23 0.21 -0.01 -0.09 -0.04 0.93 1.00 1s68A1 ILE 17 HD13 0.19 -0.01 -0.01 -0.04 0.88 1.00 1s68A1 GLU 18 H 0.04 0.56 -0.19 -0.55 8.60 8.47 1s68A1 GLU 18 HA 0.12 0.02 0.44 -0.75 4.29 4.12 1s68A1 GLU 18 HB2 0.02 0.06 0.17 -0.04 2.09 2.30 1s68A1 GLU 18 HB3 0.01 -0.02 -0.03 -0.04 1.99 1.91 1s68A1 GLU 18 HG2 -0.00 -0.03 0.04 -0.04 2.34 2.30 1s68A1 GLU 18 HG3 0.03 0.08 0.02 -0.04 2.34 2.42 1s68A1 LYS 19 H -0.07 0.42 -0.34 -0.55 8.42 7.88 1s68A1 LYS 19 HA -0.05 0.01 0.40 -0.75 4.32 3.93 1s68A1 LYS 19 HB2 -0.05 0.06 0.16 -0.04 1.87 2.01 1s68A1 LYS 19 HB3 -0.24 0.21 0.21 -0.04 1.79 1.93 1s68A1 LYS 19 HG2 -0.12 -0.02 -0.19 -0.04 1.46 1.09 1s68A1 LYS 19 HG3 -0.04 -0.02 0.03 -0.04 1.46 1.39 1s68A1 LYS 19 HD2 0.02 -0.00 0.00 -0.04 1.69 1.67 1s68A1 LYS 19 HD3 -0.02 -0.00 -0.01 -0.04 1.68 1.61 1s68A1 LYS 19 HE2 -0.01 -0.04 -0.02 -0.04 2.99 2.88 1s68A1 LYS 19 HE3 0.00 0.02 -0.01 -0.04 2.99 2.96 1s68A1 LEU 20 H -0.33 0.48 -0.17 -0.55 8.37 7.81 1s68A1 LEU 20 HA -0.24 0.03 0.36 -0.75 4.35 3.74 1s68A1 LEU 20 HB2 -0.46 0.16 0.09 -0.04 1.64 1.39 1s68A1 LEU 20 HB3 -0.37 -0.09 -0.10 -0.04 1.64 1.04 1s68A1 LEU 20 HG -0.95 0.25 0.01 -0.04 1.64 0.90 1s68A1 LEU 20 HD13 -0.25 -0.00 -0.12 -0.04 0.93 0.51 1s68A1 LEU 20 HD23 -0.40 -0.01 -0.08 -0.04 0.89 0.36 1s68A1 TYR 21 H -0.06 0.50 -0.26 -0.55 8.29 7.92 1s68A1 TYR 21 HA -0.13 -0.09 0.46 -0.75 4.56 4.04 1s68A1 TYR 21 HB2 -0.09 0.16 0.22 -0.04 3.06 3.31 1s68A1 TYR 21 HB3 -0.07 -0.00 -0.02 -0.04 2.98 2.85 1s68A1 TYR 21 HD2 -0.08 0.08 -0.02 -0.04 7.15 7.08 1s68A1 TYR 21 HE2 0.02 -0.01 -0.05 -0.04 6.85 6.77 1s68A1 SER 22 H 0.03 0.54 -0.07 -0.55 8.46 8.42 1s68A1 SER 22 HA 0.03 0.03 0.42 -0.75 4.49 4.21 1s68A1 SER 22 HB2 0.00 -0.04 0.10 -0.04 3.95 3.97 1s68A1 SER 22 HB3 0.01 -0.01 0.12 -0.04 3.93 4.01 1s68A1 LEU 23 H -0.05 0.29 -0.50 -0.55 8.37 7.56 1s68A1 LEU 23 HA -0.02 0.13 0.73 -0.75 4.35 4.44 1s68A1 LEU 23 HB2 -0.08 0.07 0.11 -0.04 1.64 1.70 1s68A1 LEU 23 HB3 -0.04 -0.04 0.07 -0.04 1.64 1.58 1s68A1 LEU 23 HG -0.02 -0.02 0.04 -0.04 1.64 1.60 1s68A1 LEU 23 HD13 -0.03 0.09 -0.12 -0.04 0.93 0.83 1s68A1 LEU 23 HD23 -0.05 -0.03 -0.03 -0.04 0.89 0.75 1s68A1 GLY 24 H -0.04 0.37 -0.26 -0.55 8.43 7.96 1s68A1 GLY 24 HA2 -0.03 -0.03 0.36 -0.51 4.01 3.80 1s68A1 GLY 24 HA3 -0.01 0.07 0.45 -0.51 4.01 4.01 1s68A1 LEU 25 H -0.12 0.58 0.03 -0.55 8.37 8.31 1s68A1 LEU 25 HA -0.01 0.24 0.81 -0.75 4.35 4.64 1s68A1 LEU 25 HB2 -0.13 -0.03 0.05 -0.04 1.64 1.49 1s68A1 LEU 25 HB3 -0.03 -0.01 0.03 -0.04 1.64 1.59 1s68A1 LEU 25 HG -0.05 -0.00 -0.04 -0.04 1.64 1.50 1s68A1 LEU 25 HD13 -0.03 0.05 -0.29 -0.04 0.93 0.61 1s68A1 LEU 25 HD23 -0.08 -0.02 -0.07 -0.04 0.89 0.68 1s68A1 THR 26 H -0.24 0.08 -0.14 -0.55 8.28 7.43 1s68A1 THR 26 HA -0.22 0.20 0.62 -0.75 4.39 4.24 1s68A1 THR 26 HB -1.33 -0.00 -0.04 -0.04 4.32 2.91 1s68A1 THR 26 HG23 -0.72 0.00 -0.09 -0.04 1.22 0.37 1s68A1 GLY 27 H 0.05 0.10 -0.49 -0.55 8.43 7.54 1s68A1 GLY 27 HA2 0.08 0.05 0.54 -0.51 4.01 4.17 1s68A1 GLY 27 HA3 0.08 0.02 0.27 -0.51 4.01 3.87 1s68A1 GLY 28 H 0.13 0.02 0.12 -0.55 8.43 8.16 1s68A1 GLY 28 HA2 0.15 -0.02 0.36 -0.51 4.01 3.99 1s68A1 GLY 28 HA3 0.18 0.15 0.45 -0.51 4.01 4.28 1s68A1 GLU 29 H 0.23 0.08 0.19 -0.55 8.60 8.55 1s68A1 GLU 29 HA 0.28 0.17 0.71 -0.75 4.29 4.69 1s68A1 GLU 29 HB2 0.21 -0.02 0.07 -0.04 2.09 2.30 1s68A1 GLU 29 HB3 0.26 -0.06 0.15 -0.04 1.99 2.30 1s68A1 GLU 29 HG2 0.15 0.03 -0.10 -0.04 2.34 2.38 1s68A1 GLU 29 HG3 0.18 0.00 0.12 -0.04 2.34 2.60 1s68A1 TRP 30 H 0.38 0.82 0.43 -0.55 7.97 9.06 1s68A1 TRP 30 HA 0.01 0.06 1.04 -0.75 4.62 4.97 1s68A1 TRP 30 HB2 0.08 0.00 -0.09 -0.04 3.23 3.18 1s68A1 TRP 30 HB3 0.06 0.02 -0.06 -0.04 3.23 3.21 1s68A1 TRP 30 HD1 0.07 0.04 -0.62 -0.04 7.22 6.67 1s68A1 TRP 30 HE1 -0.05 0.29 -0.30 -0.04 10.20 10.10 1s68A1 TRP 30 HE3 0.14 -0.02 -0.37 -0.04 7.59 7.30 1s68A1 TRP 30 HZ2 -0.28 0.31 0.01 -0.04 7.44 7.44 1s68A1 TRP 30 HZ3 0.15 0.05 -0.27 -0.04 7.13 7.02 1s68A1 TRP 30 HH2 -0.16 -0.07 -0.17 -0.04 7.19 6.75 1s68A1 VAL 31 H 0.16 0.84 0.35 -0.55 8.24 9.03 1s68A1 VAL 31 HA 0.06 0.24 1.10 -0.75 4.13 4.78 1s68A1 VAL 31 HB -0.10 -0.09 -0.12 -0.04 2.12 1.78 1s68A1 VAL 31 HG13 -0.10 0.01 -0.08 -0.04 0.97 0.76 1s68A1 VAL 31 HG23 -0.02 0.01 -0.16 -0.04 0.95 0.74 1s68A1 ALA 32 H 0.03 0.64 0.30 -0.55 8.40 8.83 1s68A1 ALA 32 HA 0.13 0.41 1.09 -0.75 4.34 5.22 1s68A1 ALA 32 HB3 -0.10 -0.02 -0.08 -0.04 1.41 1.18 1s68A1 ARG 33 H 0.09 0.55 0.33 -0.55 8.46 8.88 1s68A1 ARG 33 HA 0.02 0.22 0.97 -0.75 4.34 4.80 1s68A1 ARG 33 HB2 0.02 -0.07 0.04 -0.04 1.90 1.85 1s68A1 ARG 33 HB3 0.01 0.08 -0.08 -0.04 1.80 1.77 1s68A1 ARG 33 HG2 0.03 0.04 -0.11 -0.04 1.67 1.59 1s68A1 ARG 33 HG3 0.02 -0.13 -0.49 -0.04 1.67 1.03 1s68A1 ARG 33 HD2 0.04 -0.03 -0.03 -0.04 3.22 3.16 1s68A1 ARG 33 HD3 0.04 0.13 0.02 -0.04 3.22 3.36 1s68A1 GLU 34 H -0.02 0.44 0.10 -0.55 8.60 8.57 1s68A1 GLU 34 HA 0.03 0.10 0.47 -0.75 4.29 4.13 1s68A1 GLU 34 HB2 -0.06 0.01 0.08 -0.04 2.09 2.08 1s68A1 GLU 34 HB3 -0.12 -0.05 0.03 -0.04 1.99 1.81 1s68A1 GLU 34 HG2 -0.08 0.02 -0.36 -0.04 2.34 1.88 1s68A1 GLU 34 HG3 -0.04 0.19 0.11 -0.04 2.34 2.55 1s68A1 LYS 35 H -0.04 0.78 0.28 -0.55 8.42 8.88 1s68A1 LYS 35 HA -0.10 0.12 0.60 -0.75 4.32 4.19 1s68A1 LYS 35 HB2 -0.10 -0.06 -0.36 -0.04 1.87 1.31 1s68A1 LYS 35 HB3 -0.13 -0.07 -0.30 -0.04 1.79 1.25 1s68A1 LYS 35 HG2 -0.08 0.01 -0.35 -0.04 1.46 0.99 1s68A1 LYS 35 HG3 -0.12 0.03 -0.15 -0.04 1.46 1.18 1s68A1 LYS 35 HD2 -0.12 -0.00 -0.27 -0.04 1.69 1.26 1s68A1 LYS 35 HD3 -0.12 0.00 -0.27 -0.04 1.68 1.24 1s68A1 LYS 35 HE2 -0.08 0.02 -0.14 -0.04 2.99 2.75 1s68A1 LYS 35 HE3 -0.06 -0.03 -0.13 -0.04 2.99 2.73 1s68A1 ILE 36 H -0.11 0.24 0.05 -0.55 8.25 7.88 1s68A1 ILE 36 HA -0.18 0.02 0.60 -0.75 4.18 3.87 1s68A1 ILE 36 HB -0.21 0.01 0.01 -0.04 1.89 1.65 1s68A1 ILE 36 HG12 -0.51 -0.07 -0.11 -0.04 1.49 0.76 1s68A1 ILE 36 HG13 -0.25 0.14 -0.14 -0.04 1.21 0.92 1s68A1 ILE 36 HG23 -1.03 -0.00 -0.27 -0.04 0.93 -0.42 1s68A1 ILE 36 HD13 -0.73 0.02 -0.03 -0.04 0.88 0.09 1s68A1 HIS 37 H 0.34 0.11 0.09 -0.55 8.41 8.40 1s68A1 HIS 37 HA 0.08 0.16 0.61 -0.75 4.63 4.72 1s68A1 HIS 37 HB2 0.19 -0.00 0.09 -0.04 3.26 3.50 1s68A1 HIS 37 HB3 0.53 -0.06 0.22 -0.04 3.20 3.84 1s68A1 HIS 37 HD2 0.29 0.01 0.01 -0.04 6.97 7.23 1s68A1 HIS 37 HE1 0.15 0.01 -0.01 -0.04 7.75 7.85 1s68A1 GLY 38 H -0.00 0.25 -0.08 -0.55 8.43 8.05 1s68A1 GLY 38 HA2 -0.22 0.04 0.75 -0.51 4.01 4.07 1s68A1 GLY 38 HA3 -0.10 0.12 0.31 -0.51 4.01 3.83 1s68A1 THR 39 H 0.02 0.54 0.29 -0.55 8.28 8.59 1s68A1 THR 39 HA 0.10 0.11 0.75 -0.75 4.39 4.59 1s68A1 THR 39 HB -0.24 0.06 -0.14 -0.04 4.32 3.96 1s68A1 THR 39 HG23 -0.02 0.04 -0.08 -0.04 1.22 1.12 1s68A1 ASN 40 H 0.28 0.11 0.18 -0.55 8.53 8.55 1s68A1 ASN 40 HA 0.37 0.16 0.61 -0.75 4.76 5.15 1s68A1 ASN 40 HB2 0.25 0.03 0.13 -0.04 2.88 3.24 1s68A1 ASN 40 HB3 0.29 -0.14 0.18 -0.04 2.79 3.08 1s68A1 ASN 40 HD21 0.01 0.01 -0.06 -0.04 7.03 6.95 1s68A1 ASN 40 HD22 0.15 -0.00 -0.02 -0.04 7.74 7.83 1s68A1 PHE 41 H 0.43 0.57 0.44 -0.55 8.34 9.22 1s68A1 PHE 41 HA 0.16 0.24 0.89 -0.75 4.62 5.16 1s68A1 PHE 41 HB2 0.39 0.01 -0.22 -0.04 3.15 3.29 1s68A1 PHE 41 HB3 0.29 -0.04 -0.07 -0.04 3.06 3.20 1s68A1 PHE 41 HD2 -0.46 -0.01 -0.13 -0.04 7.28 6.65 1s68A1 PHE 41 HE2 -0.42 -0.04 -0.14 -0.04 7.38 6.74 1s68A1 PHE 41 HZ -0.07 -0.04 -0.08 -0.04 7.32 7.09 1s68A1 SER 42 H -0.86 0.57 0.33 -0.55 8.46 7.95 1s68A1 SER 42 HA -0.31 0.38 0.85 -0.75 4.49 4.66 1s68A1 SER 42 HB2 -0.84 -0.00 -0.27 -0.04 3.95 2.80 1s68A1 SER 42 HB3 -0.70 -0.03 -0.22 -0.04 3.93 2.93 1s68A1 LEU 43 H -0.36 0.57 0.27 -0.55 8.37 8.31 1s68A1 LEU 43 HA -0.34 0.16 0.89 -0.75 4.35 4.30 1s68A1 LEU 43 HB2 -0.16 -0.03 0.19 -0.04 1.64 1.60 1s68A1 LEU 43 HB3 -0.09 0.03 -0.05 -0.04 1.64 1.49 1s68A1 LEU 43 HG -0.46 -0.04 -0.23 -0.04 1.64 0.88 1s68A1 LEU 43 HD13 0.07 0.01 -0.10 -0.04 0.93 0.86 1s68A1 LEU 43 HD23 -0.08 0.01 -0.13 -0.04 0.89 0.64 1s68A1 ILE 44 H -0.18 0.81 0.23 -0.55 8.25 8.56 1s68A1 ILE 44 HA -0.14 0.11 0.70 -0.75 4.18 4.10 1s68A1 ILE 44 HB -0.07 -0.10 0.24 -0.04 1.89 1.92 1s68A1 ILE 44 HG12 -0.08 -0.00 -0.19 -0.04 1.49 1.18 1s68A1 ILE 44 HG13 -0.13 0.06 -0.14 -0.04 1.21 0.95 1s68A1 ILE 44 HG23 -0.04 -0.00 -0.22 -0.04 0.93 0.63 1s68A1 ILE 44 HD13 0.11 -0.03 -0.12 -0.04 0.88 0.80 1s68A1 ILE 45 H -0.03 0.86 0.27 -0.55 8.25 8.80 1s68A1 ILE 45 HA 0.00 0.09 0.89 -0.75 4.18 4.41 1s68A1 ILE 45 HB 0.11 -0.05 0.24 -0.04 1.89 2.15 1s68A1 ILE 45 HG12 0.03 -0.05 -0.09 -0.04 1.49 1.34 1s68A1 ILE 45 HG13 -0.02 0.06 -0.11 -0.04 1.21 1.10 1s68A1 ILE 45 HG23 0.05 0.01 -0.13 -0.04 0.93 0.81 1s68A1 ILE 45 HD13 0.09 -0.01 -0.01 -0.04 0.88 0.91 1s68A1 GLU 46 H 0.00 0.74 0.46 -0.55 8.60 9.25 1s68A1 GLU 46 HA -0.01 0.31 0.89 -0.75 4.29 4.73 1s68A1 GLU 46 HB2 -0.01 -0.02 0.11 -0.04 2.09 2.13 1s68A1 GLU 46 HB3 -0.01 -0.11 0.16 -0.04 1.99 1.99 1s68A1 GLU 46 HG2 -0.03 0.19 -0.02 -0.04 2.34 2.44 1s68A1 GLU 46 HG3 -0.02 -0.04 -0.29 -0.04 2.34 1.95 1s68A1 ARG 47 H -0.00 0.24 0.17 -0.55 8.46 8.32 1s68A1 ARG 47 HA 0.02 0.09 0.41 -0.75 4.34 4.12 1s68A1 ARG 47 HB2 0.00 0.07 0.17 -0.04 1.90 2.10 1s68A1 ARG 47 HB3 0.00 -0.03 0.05 -0.04 1.80 1.79 1s68A1 ARG 47 HG2 0.02 0.02 0.10 -0.04 1.67 1.78 1s68A1 ARG 47 HG3 0.01 -0.01 0.00 -0.04 1.67 1.63 1s68A1 ARG 47 HD2 0.01 -0.04 0.01 -0.04 3.22 3.16 1s68A1 ARG 47 HD3 0.01 -0.01 -0.13 -0.04 3.22 3.04 1s68A1 ASP 48 H 0.00 0.02 -0.12 -0.55 8.40 7.76 1s68A1 ASP 48 HA 0.01 0.22 0.77 -0.75 4.63 4.87 1s68A1 ASP 48 HB2 0.00 0.00 0.08 -0.04 2.71 2.75 1s68A1 ASP 48 HB3 0.00 -0.01 0.02 -0.04 2.70 2.67 1s68A1 LYS 49 H 0.00 0.18 -0.19 -0.55 8.42 7.85 1s68A1 LYS 49 HA 0.00 0.13 0.49 -0.75 4.32 4.20 1s68A1 LYS 49 HB2 -0.00 -0.01 0.10 -0.04 1.87 1.92 1s68A1 LYS 49 HB3 -0.00 0.12 -0.19 -0.04 1.79 1.67 1s68A1 LYS 49 HG2 -0.01 -0.11 -0.17 -0.04 1.46 1.13 1s68A1 LYS 49 HG3 -0.01 0.02 -0.31 -0.04 1.46 1.12 1s68A1 LYS 49 HD2 -0.01 0.03 -0.11 -0.04 1.69 1.56 1s68A1 LYS 49 HD3 -0.01 0.01 -0.09 -0.04 1.68 1.54 1s68A1 LYS 49 HE2 -0.01 -0.02 -0.08 -0.04 2.99 2.84 1s68A1 LYS 49 HE3 -0.02 0.01 -0.11 -0.04 2.99 2.84 1s68A1 VAL 50 H 0.00 0.25 0.19 -0.55 8.24 8.13 1s68A1 VAL 50 HA -0.01 0.33 1.04 -0.75 4.13 4.73 1s68A1 VAL 50 HB 0.02 0.05 -0.09 -0.04 2.12 2.06 1s68A1 VAL 50 HG13 0.02 -0.01 -0.00 -0.04 0.97 0.93 1s68A1 VAL 50 HG23 -0.01 -0.01 -0.22 -0.04 0.95 0.67 1s68A1 THR 51 H -0.05 0.61 0.26 -0.55 8.28 8.55 1s68A1 THR 51 HA -0.04 0.17 1.04 -0.75 4.39 4.81 1s68A1 THR 51 HB -0.07 -0.02 0.11 -0.04 4.32 4.29 1s68A1 THR 51 HG23 -0.09 0.02 -0.08 -0.04 1.22 1.03 1s68A1 CYS 52 H -0.06 0.18 0.18 -0.55 8.50 8.26 1s68A1 CYS 52 HA -0.35 0.23 0.80 -0.75 4.58 4.50 1s68A1 CYS 52 HB2 -0.05 0.00 0.12 -0.04 2.97 3.00 1s68A1 CYS 52 HB3 -0.07 0.01 0.01 -0.04 2.97 2.88 1s68A1 ALA 53 H -0.70 0.56 0.37 -0.55 8.40 8.09 1s68A1 ALA 53 HA -0.37 0.06 0.81 -0.75 4.34 4.09 1s68A1 ALA 53 HB3 -0.29 0.01 -0.36 -0.04 1.41 0.74 1s68A1 LYS 54 H -0.37 0.53 0.16 -0.55 8.42 8.19 1s68A1 LYS 54 HA -0.02 0.32 0.87 -0.75 4.32 4.74 1s68A1 LYS 54 HB2 -0.17 -0.06 0.21 -0.04 1.87 1.81 1s68A1 LYS 54 HB3 -1.17 0.03 0.08 -0.04 1.79 0.69 1s68A1 LYS 54 HG2 -0.40 0.18 0.02 -0.04 1.46 1.23 1s68A1 LYS 54 HG3 -0.19 -0.32 -0.09 -0.04 1.46 0.82 1s68A1 LYS 54 HD2 -0.11 -0.01 0.02 -0.04 1.69 1.54 1s68A1 LYS 54 HD3 -0.65 0.01 -0.01 -0.04 1.68 0.99 1s68A1 LYS 54 HE2 -0.20 0.05 -0.06 -0.04 2.99 2.73 1s68A1 LYS 54 HE3 -0.11 -0.03 -0.06 -0.04 2.99 2.75 1s68A1 ARG 55 H 0.17 0.20 0.12 -0.55 8.46 8.39 1s68A1 ARG 55 HA 0.37 0.09 0.26 -0.75 4.34 4.31 1s68A1 ARG 55 HB2 0.24 0.04 0.08 -0.04 1.90 2.22 1s68A1 ARG 55 HB3 0.25 -0.03 0.12 -0.04 1.80 2.11 1s68A1 ARG 55 HG2 0.17 -0.06 0.10 -0.04 1.67 1.84 1s68A1 ARG 55 HG3 0.15 0.06 -0.16 -0.04 1.67 1.68 1s68A1 ARG 55 HD2 0.20 -0.04 0.06 -0.04 3.22 3.39 1s68A1 ARG 55 HD3 0.15 0.03 0.00 -0.04 3.22 3.36 1s68A1 THR 56 H -0.01 0.01 -0.37 -0.55 8.28 7.37 1s68A1 THR 56 HA 0.10 0.17 0.67 -0.75 4.39 4.58 1s68A1 THR 56 HB -0.03 0.03 0.06 -0.04 4.32 4.34 1s68A1 THR 56 HG23 0.05 -0.01 -0.04 -0.04 1.22 1.18 1s68A1 GLY 57 H -0.38 0.41 -0.31 -0.55 8.43 7.60 1s68A1 GLY 57 HA2 -2.86 0.01 0.13 -0.51 4.01 0.78 1s68A1 GLY 57 HA3 -0.77 0.24 0.85 -0.51 4.01 3.82 1s68A1 PRO 58 HA -0.30 0.16 0.47 -0.51 4.44 4.26 1s68A1 PRO 58 HB2 -0.17 -0.01 -0.01 -0.04 2.28 2.05 1s68A1 PRO 58 HB3 -0.15 0.07 0.02 -0.04 2.02 1.92 1s68A1 PRO 58 HG2 -0.12 0.04 0.03 -0.04 2.03 1.94 1s68A1 PRO 58 HG3 -0.16 0.02 0.00 -0.04 2.03 1.85 1s68A1 PRO 58 HD2 -0.35 0.14 0.14 -0.04 3.68 3.57 1s68A1 PRO 58 HD3 -0.80 0.09 0.12 -0.04 3.65 3.02 1s68A1 ILE 59 H -0.27 0.71 0.40 -0.55 8.25 8.54 1s68A1 ILE 59 HA -0.23 0.04 0.64 -0.75 4.18 3.88 1s68A1 ILE 59 HB -0.46 -0.08 -0.02 -0.04 1.89 1.30 1s68A1 ILE 59 HG12 -0.10 0.14 -0.23 -0.04 1.49 1.26 1s68A1 ILE 59 HG13 -0.13 -0.12 0.00 -0.04 1.21 0.92 1s68A1 ILE 59 HG23 -0.41 0.10 -0.02 -0.04 0.93 0.56 1s68A1 ILE 59 HD13 -0.33 -0.01 -0.22 -0.04 0.88 0.27 1s68A1 LEU 60 H -0.09 0.07 0.15 -0.55 8.37 7.95 1s68A1 LEU 60 HA -0.04 0.18 0.48 -0.75 4.35 4.22 1s68A1 LEU 60 HB2 -0.02 -0.10 0.07 -0.04 1.64 1.55 1s68A1 LEU 60 HB3 -0.02 0.00 0.08 -0.04 1.64 1.66 1s68A1 LEU 60 HG -0.07 0.04 0.07 -0.04 1.64 1.64 1s68A1 LEU 60 HD13 -0.03 -0.00 0.00 -0.04 0.93 0.86 1s68A1 LEU 60 HD23 -0.05 0.02 -0.06 -0.04 0.89 0.76 1s68A1 PRO 61 HA 0.06 0.10 0.40 -0.51 4.44 4.48 1s68A1 PRO 61 HB2 0.01 -0.03 0.08 -0.04 2.28 2.31 1s68A1 PRO 61 HB3 0.02 0.05 0.09 -0.04 2.02 2.14 1s68A1 PRO 61 HG2 0.00 0.05 0.10 -0.04 2.03 2.13 1s68A1 PRO 61 HG3 0.01 0.08 0.12 -0.04 2.03 2.20 1s68A1 PRO 61 HD2 -0.01 0.07 0.19 -0.04 3.68 3.89 1s68A1 PRO 61 HD3 -0.02 0.20 0.24 -0.04 3.65 4.03 1s68A1 ALA 62 H 0.02 0.06 -0.22 -0.55 8.40 7.71 1s68A1 ALA 62 HA 0.04 0.22 0.77 -0.75 4.34 4.62 1s68A1 ALA 62 HB3 0.02 -0.01 0.04 -0.04 1.41 1.42 1s68A1 GLU 63 H 0.05 0.44 -0.38 -0.55 8.60 8.16 1s68A1 GLU 63 HA 0.04 0.05 0.56 -0.75 4.29 4.18 1s68A1 GLU 63 HB2 -0.00 -0.11 0.08 -0.04 2.09 2.01 1s68A1 GLU 63 HB3 0.01 0.10 0.05 -0.04 1.99 2.11 1s68A1 GLU 63 HG2 0.05 0.11 -0.24 -0.04 2.34 2.21 1s68A1 GLU 63 HG3 0.01 0.00 0.03 -0.04 2.34 2.34 1s68A1 ASP 64 H 0.06 0.16 0.19 -0.55 8.40 8.27 1s68A1 ASP 64 HA 0.17 0.11 0.76 -0.75 4.63 4.92 1s68A1 ASP 64 HB2 0.04 0.10 0.07 -0.04 2.71 2.88 1s68A1 ASP 64 HB3 0.01 0.01 0.16 -0.04 2.70 2.85 1s68A1 PHE 65 H 0.40 0.08 0.02 -0.55 8.34 8.29 1s68A1 PHE 65 HA -0.11 0.24 0.78 -0.75 4.62 4.78 1s68A1 PHE 65 HB2 0.02 0.07 -0.24 -0.04 3.15 2.96 1s68A1 PHE 65 HB3 0.14 -0.07 0.11 -0.04 3.06 3.20 1s68A1 PHE 65 HD2 0.11 0.00 0.02 -0.04 7.28 7.37 1s68A1 PHE 65 HE2 0.40 0.03 -0.02 -0.04 7.38 7.75 1s68A1 PHE 65 HZ 0.33 0.04 0.02 -0.04 7.32 7.68 1s68A1 PHE 66 H -0.40 0.23 -0.04 -0.55 8.34 7.58 1s68A1 PHE 66 HA -0.03 0.10 0.25 -0.75 4.62 4.19 1s68A1 PHE 66 HB2 -0.15 0.11 -0.26 -0.04 3.15 2.81 1s68A1 PHE 66 HB3 -0.29 0.04 0.04 -0.04 3.06 2.81 1s68A1 PHE 66 HD2 -0.79 0.04 -0.15 -0.04 7.28 6.33 1s68A1 PHE 66 HE2 -0.15 0.09 0.06 -0.04 7.38 7.33 1s68A1 PHE 66 HZ -0.05 0.01 0.02 -0.04 7.32 7.26 1s68A1 GLY 67 H 0.18 -0.05 -0.39 -0.55 8.43 7.63 1s68A1 GLY 67 HA2 0.03 -0.01 0.27 -0.51 4.01 3.80 1s68A1 GLY 67 HA3 0.11 0.15 0.41 -0.51 4.01 4.17 1s68A1 TYR 68 H 0.42 0.29 -0.13 -0.55 8.29 8.32 1s68A1 TYR 68 HA -0.63 0.10 0.27 -0.75 4.56 3.55 1s68A1 TYR 68 HB2 -0.61 -0.02 0.04 -0.04 3.06 2.43 1s68A1 TYR 68 HB3 0.12 0.28 0.11 -0.04 2.98 3.45 1s68A1 TYR 68 HD2 0.20 -0.07 -0.09 -0.04 7.15 7.15 1s68A1 TYR 68 HE2 0.09 0.11 -0.04 -0.04 6.85 6.97 1s68A1 GLU 69 H -0.65 0.08 -0.44 -0.55 8.60 7.04 1s68A1 GLU 69 HA -0.32 0.06 0.36 -0.75 4.29 3.63 1s68A1 GLU 69 HB2 -0.17 0.04 -0.01 -0.04 2.09 1.91 1s68A1 GLU 69 HB3 -0.38 0.07 0.06 -0.04 1.99 1.70 1s68A1 GLU 69 HG2 -0.21 0.01 -0.08 -0.04 2.34 2.02 1s68A1 GLU 69 HG3 -0.17 0.07 -0.04 -0.04 2.34 2.16 1s68A1 ILE 70 H -0.10 0.51 -0.39 -0.55 8.25 7.72 1s68A1 ILE 70 HA -0.03 0.05 0.39 -0.75 4.18 3.84 1s68A1 ILE 70 HB 0.03 0.03 0.11 -0.04 1.89 2.02 1s68A1 ILE 70 HG12 0.06 0.04 -0.01 -0.04 1.49 1.54 1s68A1 ILE 70 HG13 0.04 -0.02 -0.08 -0.04 1.21 1.11 1s68A1 ILE 70 HG23 0.11 0.05 -0.09 -0.04 0.93 0.95 1s68A1 ILE 70 HD13 0.00 -0.01 0.06 -0.04 0.88 0.89 1s68A1 ILE 71 H -0.17 0.44 -0.20 -0.55 8.25 7.77 1s68A1 ILE 71 HA 0.17 0.08 0.42 -0.75 4.18 4.09 1s68A1 ILE 71 HB -0.31 0.11 0.05 -0.04 1.89 1.70 1s68A1 ILE 71 HG12 -0.64 -0.00 -0.04 -0.04 1.49 0.77 1s68A1 ILE 71 HG13 -0.89 -0.00 -0.12 -0.04 1.21 0.16 1s68A1 ILE 71 HG23 -0.11 -0.00 -0.19 -0.04 0.93 0.59 1s68A1 ILE 71 HD13 0.18 0.01 -0.25 -0.04 0.88 0.78 1s68A1 LEU 72 H -0.02 0.25 -0.16 -0.55 8.37 7.89 1s68A1 LEU 72 HA 0.09 0.04 0.27 -0.75 4.35 4.00 1s68A1 LEU 72 HB2 0.09 -0.04 0.06 -0.04 1.64 1.70 1s68A1 LEU 72 HB3 -0.01 0.13 0.09 -0.04 1.64 1.81 1s68A1 LEU 72 HG 0.03 0.02 -0.08 -0.04 1.64 1.58 1s68A1 LEU 72 HD13 0.08 -0.00 -0.04 -0.04 0.93 0.93 1s68A1 LEU 72 HD23 0.08 -0.01 -0.02 -0.04 0.89 0.90 1s68A1 LYS 73 H -0.01 0.40 -0.37 -0.55 8.42 7.89 1s68A1 LYS 73 HA -0.01 0.07 0.58 -0.75 4.32 4.21 1s68A1 LYS 73 HB2 -0.03 -0.01 0.07 -0.04 1.87 1.86 1s68A1 LYS 73 HB3 -0.03 0.05 0.15 -0.04 1.79 1.92 1s68A1 LYS 73 HG2 -0.04 0.02 -0.24 -0.04 1.46 1.16 1s68A1 LYS 73 HG3 -0.03 -0.03 0.03 -0.04 1.46 1.39 1s68A1 LYS 73 HD2 -0.03 -0.02 -0.01 -0.04 1.69 1.59 1s68A1 LYS 73 HD3 -0.03 -0.01 -0.02 -0.04 1.68 1.59 1s68A1 LYS 73 HE2 -0.03 0.01 -0.03 -0.04 2.99 2.90 1s68A1 LYS 73 HE3 -0.03 -0.00 -0.01 -0.04 2.99 2.91 1s68A1 ASN 74 H -0.01 0.66 0.07 -0.55 8.53 8.70 1s68A1 ASN 74 HA -0.15 0.03 0.48 -0.75 4.76 4.37 1s68A1 ASN 74 HB2 -0.08 0.04 0.17 -0.04 2.88 2.96 1s68A1 ASN 74 HB3 -0.38 -0.03 0.11 -0.04 2.79 2.44 1s68A1 ASN 74 HD21 -0.00 -0.07 0.03 -0.04 7.03 6.94 1s68A1 ASN 74 HD22 0.02 0.01 0.00 -0.04 7.74 7.73 1s68A1 TYR 75 H 0.10 0.48 -0.41 -0.55 8.29 7.91 1s68A1 TYR 75 HA -0.09 0.21 0.97 -0.75 4.56 4.90 1s68A1 TYR 75 HB2 0.08 0.15 0.04 -0.04 3.06 3.29 1s68A1 TYR 75 HB3 -0.08 -0.09 0.17 -0.04 2.98 2.94 1s68A1 TYR 75 HD2 -0.15 0.10 0.07 -0.04 7.15 7.13 1s68A1 TYR 75 HE2 0.03 0.03 0.09 -0.04 6.85 6.95 1s68A1 ALA 76 H -0.01 0.43 -0.32 -0.55 8.40 7.96 1s68A1 ALA 76 HA 0.04 0.07 0.43 -0.75 4.34 4.14 1s68A1 ALA 76 HB3 -0.00 0.02 0.17 -0.04 1.41 1.55 1s68A1 ASP 77 H -0.03 0.18 -0.17 -0.55 8.40 7.83 1s68A1 ASP 77 HA -0.01 0.06 0.47 -0.75 4.63 4.40 1s68A1 ASP 77 HB2 -0.05 0.06 0.05 -0.04 2.71 2.73 1s68A1 ASP 77 HB3 -0.03 0.04 -0.00 -0.04 2.70 2.67 1s68A1 SER 78 H -0.05 0.13 -0.29 -0.55 8.46 7.71 1s68A1 SER 78 HA -0.05 0.17 0.52 -0.75 4.49 4.36 1s68A1 SER 78 HB2 -0.28 0.02 0.15 -0.04 3.95 3.80 1s68A1 SER 78 HB3 -0.92 -0.07 -0.04 -0.04 3.93 2.87 1s68A1 ILE 79 H 0.05 0.55 -0.13 -0.55 8.25 8.18 1s68A1 ILE 79 HA 0.13 -0.00 0.37 -0.75 4.18 3.93 1s68A1 ILE 79 HB 0.07 0.20 0.18 -0.04 1.89 2.30 1s68A1 ILE 79 HG12 0.18 -0.08 -0.03 -0.04 1.49 1.51 1s68A1 ILE 79 HG13 0.24 0.08 0.03 -0.04 1.21 1.52 1s68A1 ILE 79 HG23 0.05 -0.02 -0.16 -0.04 0.93 0.76 1s68A1 ILE 79 HD13 0.11 -0.02 -0.12 -0.04 0.88 0.82 1s68A1 LYS 80 H 0.02 0.50 -0.09 -0.55 8.42 8.30 1s68A1 LYS 80 HA 0.01 0.03 0.38 -0.75 4.32 3.99 1s68A1 LYS 80 HB2 0.01 0.07 0.11 -0.04 1.87 2.02 1s68A1 LYS 80 HB3 0.01 -0.04 0.04 -0.04 1.79 1.75 1s68A1 LYS 80 HG2 0.01 -0.04 0.02 -0.04 1.46 1.42 1s68A1 LYS 80 HG3 0.01 0.37 0.12 -0.04 1.46 1.92 1s68A1 LYS 80 HD2 0.00 -0.03 -0.05 -0.04 1.69 1.57 1s68A1 LYS 80 HD3 0.01 -0.02 -0.01 -0.04 1.68 1.61 1s68A1 LYS 80 HE2 0.01 -0.00 -0.01 -0.04 2.99 2.94 1s68A1 LYS 80 HE3 0.00 -0.01 -0.07 -0.04 2.99 2.87 1s68A1 ALA 81 H 0.03 0.52 -0.32 -0.55 8.40 8.08 1s68A1 ALA 81 HA 0.07 -0.02 0.42 -0.75 4.34 4.06 1s68A1 ALA 81 HB3 0.19 0.04 0.11 -0.04 1.41 1.72 1s68A1 VAL 82 H -0.16 0.47 -0.23 -0.55 8.24 7.78 1s68A1 VAL 82 HA -0.97 0.00 0.42 -0.75 4.13 2.83 1s68A1 VAL 82 HB -0.16 0.19 0.16 -0.04 2.12 2.27 1s68A1 VAL 82 HG13 -0.21 -0.03 -0.17 -0.04 0.97 0.51 1s68A1 VAL 82 HG23 -0.98 0.05 0.01 -0.04 0.95 -0.01 1s68A1 GLN 83 H -0.04 0.51 -0.11 -0.55 8.47 8.28 1s68A1 GLN 83 HA 0.04 -0.03 0.29 -0.75 4.36 3.90 1s68A1 GLN 83 HB2 0.01 0.09 0.13 -0.04 2.15 2.34 1s68A1 GLN 83 HB3 0.02 0.09 0.09 -0.04 2.02 2.18 1s68A1 GLN 83 HG2 0.03 0.07 -0.08 -0.04 2.40 2.38 1s68A1 GLN 83 HG3 0.01 0.27 0.03 -0.04 2.39 2.67 1s68A1 GLN 83 HE21 0.01 -0.19 -0.33 -0.04 6.97 6.42 1s68A1 GLN 83 HE22 0.02 0.41 -0.12 -0.04 7.69 7.95 1s68A1 ASP 84 H 0.02 0.48 -0.32 -0.55 8.40 8.04 1s68A1 ASP 84 HA 0.04 -0.00 0.40 -0.75 4.63 4.31 1s68A1 ASP 84 HB2 0.06 0.20 0.12 -0.04 2.71 3.06 1s68A1 ASP 84 HB3 0.05 -0.08 0.04 -0.04 2.70 2.66 1s68A1 ILE 85 H 0.07 0.52 -0.36 -0.55 8.25 7.93 1s68A1 ILE 85 HA 0.09 0.14 0.83 -0.75 4.18 4.48 1s68A1 ILE 85 HB 0.15 -0.10 0.13 -0.04 1.89 2.03 1s68A1 ILE 85 HG12 0.07 0.23 0.14 -0.04 1.49 1.89 1s68A1 ILE 85 HG13 0.18 0.01 -0.27 -0.04 1.21 1.09 1s68A1 ILE 85 HG23 0.19 0.04 -0.02 -0.04 0.93 1.09 1s68A1 ILE 85 HD13 0.29 -0.04 -0.04 -0.04 0.88 1.05 1s68A1 MET 86 H 0.08 0.48 -0.18 -0.55 8.47 8.30 1s68A1 MET 86 HA 0.10 -0.02 0.47 -0.75 4.52 4.31 1s68A1 MET 86 HB2 0.05 0.12 0.17 -0.04 2.15 2.45 1s68A1 MET 86 HB3 0.03 0.16 0.02 -0.04 2.03 2.19 1s68A1 MET 86 HG2 0.19 -0.08 -0.14 -0.04 2.63 2.56 1s68A1 MET 86 HG3 0.15 0.25 -0.03 -0.04 2.56 2.88 1s68A1 MET 86 HE3 0.32 0.03 -0.30 -0.04 2.10 2.11 1s68A1 GLU 87 H 0.04 0.28 -0.04 -0.55 8.60 8.33 1s68A1 GLU 87 HA 0.02 0.05 0.37 -0.75 4.29 3.96 1s68A1 GLU 87 HB2 0.03 0.07 0.08 -0.04 2.09 2.22 1s68A1 GLU 87 HB3 0.02 0.01 -0.05 -0.04 1.99 1.93 1s68A1 GLU 87 HG2 0.01 -0.02 0.06 -0.04 2.34 2.36 1s68A1 GLU 87 HG3 0.02 0.00 0.05 -0.04 2.34 2.37 1s68A1 THR 88 H 0.05 0.11 -0.65 -0.55 8.28 7.25 1s68A1 THR 88 HA 0.03 0.17 0.84 -0.75 4.39 4.67 1s68A1 THR 88 HB 0.05 0.09 0.07 -0.04 4.32 4.49 1s68A1 THR 88 HG23 0.04 -0.01 -0.08 -0.04 1.22 1.12 1s68A1 SER 89 H 0.07 0.58 0.16 -0.55 8.46 8.73 1s68A1 SER 89 HA 0.07 0.09 0.57 -0.75 4.49 4.46 1s68A1 SER 89 HB2 0.14 -0.08 0.16 -0.04 3.95 4.12 1s68A1 SER 89 HB3 0.13 -0.00 0.12 -0.04 3.93 4.14 1s68A1 ALA 90 H 0.03 0.22 -0.70 -0.55 8.40 7.40 1s68A1 ALA 90 HA 0.00 0.06 0.22 -0.75 4.34 3.87 1s68A1 ALA 90 HB3 0.01 0.01 0.02 -0.04 1.41 1.41 1s68A1 VAL 91 H -0.01 0.22 -0.32 -0.55 8.24 7.58 1s68A1 VAL 91 HA -0.12 0.08 0.97 -0.75 4.13 4.30 1s68A1 VAL 91 HB -0.16 -0.03 -0.02 -0.04 2.12 1.87 1s68A1 VAL 91 HG13 -0.83 -0.01 -0.16 -0.04 0.97 -0.07 1s68A1 VAL 91 HG23 -0.08 0.05 -0.14 -0.04 0.95 0.74 1s68A1 VAL 92 H -0.13 0.59 0.32 -0.55 8.24 8.48 1s68A1 VAL 92 HA -0.06 0.09 0.73 -0.75 4.13 4.14 1s68A1 VAL 92 HB -0.05 -0.04 0.02 -0.04 2.12 2.00 1s68A1 VAL 92 HG13 -0.04 -0.02 -0.22 -0.04 0.97 0.64 1s68A1 VAL 92 HG23 -0.08 0.06 -0.26 -0.04 0.95 0.63 1s68A1 SER 93 H -0.22 0.29 0.17 -0.55 8.46 8.16 1s68A1 SER 93 HA -0.08 0.32 0.55 -0.75 4.49 4.52 1s68A1 SER 93 HB2 -0.07 -0.02 -0.13 -0.04 3.95 3.70 1s68A1 SER 93 HB3 -0.07 0.09 -0.28 -0.04 3.93 3.62 1s68A1 TYR 94 H 0.03 0.67 0.23 -0.55 8.29 8.67 1s68A1 TYR 94 HA -0.11 0.21 0.92 -0.75 4.56 4.83 1s68A1 TYR 94 HB2 -0.02 0.02 0.15 -0.04 3.06 3.17 1s68A1 TYR 94 HB3 -0.10 -0.04 -0.04 -0.04 2.98 2.76 1s68A1 TYR 94 HD2 -0.07 0.02 -0.14 -0.04 7.15 6.92 1s68A1 TYR 94 HE2 0.05 -0.00 -0.11 -0.04 6.85 6.75 1s68A1 GLN 95 H -0.09 0.76 0.21 -0.55 8.47 8.81 1s68A1 GLN 95 HA -0.22 0.28 1.01 -0.75 4.36 4.68 1s68A1 GLN 95 HB2 -0.19 0.07 -0.06 -0.04 2.15 1.92 1s68A1 GLN 95 HB3 -0.20 -0.06 0.18 -0.04 2.02 1.90 1s68A1 GLN 95 HG2 -1.30 -0.06 -0.30 -0.04 2.40 0.69 1s68A1 GLN 95 HG3 -0.51 -0.00 -0.28 -0.04 2.39 1.56 1s68A1 GLN 95 HE21 -0.62 -0.03 -0.09 -0.04 6.97 6.19 1s68A1 GLN 95 HE22 -0.41 -0.04 -0.23 -0.04 7.69 6.97 1s68A1 VAL 96 H -0.25 0.69 0.27 -0.55 8.24 8.40 1s68A1 VAL 96 HA -0.25 0.11 0.85 -0.75 4.13 4.09 1s68A1 VAL 96 HB -0.21 -0.09 0.21 -0.04 2.12 1.98 1s68A1 VAL 96 HG13 -0.43 0.00 -0.15 -0.04 0.97 0.35 1s68A1 VAL 96 HG23 -0.27 0.04 -0.07 -0.04 0.95 0.61 1s68A1 PHE 97 H -0.04 0.68 0.44 -0.55 8.34 8.87 1s68A1 PHE 97 HA -0.12 0.23 0.96 -0.75 4.62 4.93 1s68A1 PHE 97 HB2 -0.21 -0.00 0.12 -0.04 3.15 3.02 1s68A1 PHE 97 HB3 -0.52 -0.02 -0.03 -0.04 3.06 2.45 1s68A1 PHE 97 HD2 -0.04 -0.00 -0.15 -0.04 7.28 7.04 1s68A1 PHE 97 HE2 -0.02 -0.02 -0.15 -0.04 7.38 7.16 1s68A1 PHE 97 HZ -0.16 0.42 -0.17 -0.04 7.32 7.37 1s68A1 GLY 98 H 0.02 0.77 0.44 -0.55 8.43 9.11 1s68A1 GLY 98 HA2 -1.34 0.03 0.69 -0.51 4.01 2.88 1s68A1 GLY 98 HA3 -1.06 -0.01 0.01 -0.51 4.01 2.44 1s68A1 GLU 99 H 0.00 0.57 0.25 -0.55 8.60 8.87 1s68A1 GLU 99 HA 0.36 0.22 0.93 -0.75 4.29 5.05 1s68A1 GLU 99 HB2 0.32 0.02 0.02 -0.04 2.09 2.41 1s68A1 GLU 99 HB3 0.14 -0.06 0.04 -0.04 1.99 2.07 1s68A1 GLU 99 HG2 0.00 0.02 -0.27 -0.04 2.34 2.05 1s68A1 GLU 99 HG3 0.10 0.00 -0.26 -0.04 2.34 2.15 1s68A1 PHE 100 H 0.44 0.71 0.29 -0.55 8.34 9.22 1s68A1 PHE 100 HA 0.21 0.25 0.78 -0.75 4.62 5.11 1s68A1 PHE 100 HB2 -0.02 -0.03 0.01 -0.04 3.15 3.07 1s68A1 PHE 100 HB3 0.03 -0.00 0.14 -0.04 3.06 3.19 1s68A1 PHE 100 HD2 -0.11 0.13 -0.04 -0.04 7.28 7.22 1s68A1 PHE 100 HE2 -0.02 0.00 -0.20 -0.04 7.38 7.13 1s68A1 PHE 100 HZ -0.03 0.12 -0.31 -0.04 7.32 7.06 1s68A1 ALA 101 H 0.29 0.68 0.31 -0.55 8.40 9.14 1s68A1 ALA 101 HA -0.20 0.11 0.85 -0.75 4.34 4.34 1s68A1 ALA 101 HB3 -0.02 -0.01 -0.23 -0.04 1.41 1.11 1s68A1 GLY 102 H -0.03 0.17 0.15 -0.55 8.43 8.18 1s68A1 GLY 102 HA2 0.07 0.19 0.15 -0.51 4.01 3.91 1s68A1 GLY 102 HA3 -0.01 0.15 0.61 -0.51 4.01 4.24 1s68A1 PRO 103 HA -0.06 -0.00 0.48 -0.51 4.44 4.34 1s68A1 PRO 103 HB2 -0.02 0.04 0.06 -0.04 2.28 2.32 1s68A1 PRO 103 HB3 -0.03 0.04 0.08 -0.04 2.02 2.07 1s68A1 PRO 103 HG2 -0.00 0.02 -0.01 -0.04 2.03 2.00 1s68A1 PRO 103 HG3 -0.03 0.01 0.00 -0.04 2.03 1.97 1s68A1 PRO 103 HD2 -0.00 -0.01 0.20 -0.04 3.68 3.83 1s68A1 PRO 103 HD3 0.02 0.61 0.12 -0.04 3.65 4.36 1s68A1 GLY 104 H -0.05 0.14 0.17 -0.55 8.43 8.15 1s68A1 GLY 104 HA2 -0.00 0.00 0.35 -0.51 4.01 3.85 1s68A1 GLY 104 HA3 0.00 0.12 0.56 -0.51 4.01 4.18 1s68A1 ILE 105 H -0.20 0.29 -0.41 -0.55 8.25 7.39 1s68A1 ILE 105 HA -0.80 0.07 0.58 -0.75 4.18 3.28 1s68A1 ILE 105 HB -0.40 -0.06 0.18 -0.04 1.89 1.57 1s68A1 ILE 105 HG12 -1.00 -0.02 -0.14 -0.04 1.49 0.29 1s68A1 ILE 105 HG13 -0.49 0.08 -0.29 -0.04 1.21 0.47 1s68A1 ILE 105 HG23 -0.89 0.03 -0.14 -0.04 0.93 -0.11 1s68A1 ILE 105 HD13 -1.24 -0.02 -0.39 -0.04 0.88 -0.81 1s68A1 GLN 106 H -0.21 0.05 0.10 -0.55 8.47 7.86 1s68A1 GLN 106 HA -0.12 0.24 0.78 -0.75 4.36 4.50 1s68A1 GLN 106 HB2 -0.13 0.03 0.05 -0.04 2.15 2.06 1s68A1 GLN 106 HB3 -0.04 -0.09 0.15 -0.04 2.02 1.99 1s68A1 GLN 106 HG2 -0.44 -0.07 -0.14 -0.04 2.40 1.71 1s68A1 GLN 106 HG3 -1.56 -0.05 -0.18 -0.04 2.39 0.55 1s68A1 GLN 106 HE21 -0.07 -0.07 -0.04 -0.04 6.97 6.76 1s68A1 GLN 106 HE22 -0.27 0.20 -0.13 -0.04 7.69 7.45 1s68A1 LYS 107 H 0.06 0.21 0.11 -0.55 8.42 8.25 1s68A1 LYS 107 HA -0.02 0.14 1.01 -0.75 4.32 4.69 1s68A1 LYS 107 HB2 0.02 0.04 -0.05 -0.04 1.87 1.83 1s68A1 LYS 107 HB3 0.02 0.03 0.08 -0.04 1.79 1.88 1s68A1 LYS 107 HG2 -0.02 0.03 -0.12 -0.04 1.46 1.31 1s68A1 LYS 107 HG3 -0.01 -0.02 0.05 -0.04 1.46 1.44 1s68A1 LYS 107 HD2 -0.01 -0.00 -0.01 -0.04 1.69 1.63 1s68A1 LYS 107 HD3 0.01 0.01 -0.01 -0.04 1.68 1.64 1s68A1 LYS 107 HE2 -0.02 0.02 -0.05 -0.04 2.99 2.90 1s68A1 LYS 107 HE3 -0.01 0.01 -0.01 -0.04 2.99 2.94 1s68A1 ASN 108 H -0.05 0.12 0.14 -0.55 8.53 8.19 1s68A1 ASN 108 HA -0.10 0.02 0.37 -0.75 4.76 4.30 1s68A1 ASN 108 HB2 -0.05 0.16 -0.05 -0.04 2.88 2.90 1s68A1 ASN 108 HB3 -0.05 0.00 0.19 -0.04 2.79 2.89 1s68A1 ASN 108 HD21 -0.03 0.02 0.03 -0.04 7.03 7.00 1s68A1 ASN 108 HD22 -0.05 0.00 0.08 -0.04 7.74 7.73 1s68A1 VAL 109 H -0.21 0.09 -0.03 -0.55 8.24 7.53 1s68A1 VAL 109 HA -0.92 0.26 0.86 -0.75 4.13 3.58 1s68A1 VAL 109 HB -0.89 -0.09 0.01 -0.04 2.12 1.11 1s68A1 VAL 109 HG13 0.27 0.09 -0.18 -0.04 0.97 1.10 1s68A1 VAL 109 HG23 -0.14 -0.03 -0.20 -0.04 0.95 0.55 1s68A1 ASP 110 H -1.96 0.20 -0.01 -0.55 8.40 6.08 1s68A1 ASP 110 HA -0.40 0.17 0.89 -0.75 4.63 4.53 1s68A1 ASP 110 HB2 -0.47 0.09 -0.12 -0.04 2.71 2.17 1s68A1 ASP 110 HB3 -0.55 -0.02 0.16 -0.04 2.70 2.25 1s68A1 TYR 111 H -0.18 0.22 -0.07 -0.55 8.29 7.71 1s68A1 TYR 111 HA -0.02 0.10 0.75 -0.75 4.56 4.64 1s68A1 TYR 111 HB2 -0.02 0.08 -0.18 -0.04 3.06 2.90 1s68A1 TYR 111 HB3 -0.03 0.06 -0.02 -0.04 2.98 2.95 1s68A1 TYR 111 HD2 -0.04 0.01 -0.11 -0.04 7.15 6.97 1s68A1 TYR 111 HE2 0.15 0.18 -0.00 -0.04 6.85 7.14 1s68A1 CYS 112 H -0.01 -0.07 -0.08 -0.55 8.50 7.80 1s68A1 CYS 112 HA 0.03 0.01 0.26 -0.75 4.58 4.12 1s68A1 CYS 112 HB2 0.12 0.00 -0.42 -0.04 2.97 2.62 1s68A1 CYS 112 HB3 0.11 0.08 0.22 -0.04 2.97 3.34 1s68A1 ASP 113 H 0.07 0.07 0.12 -0.55 8.40 8.12 1s68A1 ASP 113 HA 0.05 -0.04 0.38 -0.75 4.63 4.27 1s68A1 ASP 113 HB2 0.07 0.04 0.07 -0.04 2.71 2.85 1s68A1 ASP 113 HB3 0.06 0.06 0.08 -0.04 2.70 2.86 1s68A1 LYS 114 H 0.06 0.02 0.20 -0.55 8.42 8.15 1s68A1 LYS 114 HA 0.08 0.33 0.61 -0.75 4.32 4.59 1s68A1 LYS 114 HB2 0.14 -0.07 0.13 -0.04 1.87 2.02 1s68A1 LYS 114 HB3 0.33 0.01 -0.06 -0.04 1.79 2.03 1s68A1 LYS 114 HG2 -0.19 -0.01 -0.15 -0.04 1.46 1.07 1s68A1 LYS 114 HG3 -0.01 -0.08 0.09 -0.04 1.46 1.43 1s68A1 LYS 114 HD2 0.09 -0.09 0.02 -0.04 1.69 1.67 1s68A1 LYS 114 HD3 0.17 0.05 -0.04 -0.04 1.68 1.81 1s68A1 LYS 114 HE2 -0.13 -0.02 -0.09 -0.04 2.99 2.70 1s68A1 LYS 114 HE3 -0.02 0.06 0.02 -0.04 2.99 3.01 1s68A1 ASP 115 H 0.27 0.58 0.44 -0.55 8.40 9.14 1s68A1 ASP 115 HA 0.24 0.07 0.56 -0.75 4.63 4.74 1s68A1 ASP 115 HB2 0.14 0.23 -0.31 -0.04 2.71 2.73 1s68A1 ASP 115 HB3 -0.26 -0.05 -0.09 -0.04 2.70 2.26 1s68A1 PHE 116 H 0.05 0.23 0.12 -0.55 8.34 8.20 1s68A1 PHE 116 HA 0.11 0.28 0.87 -0.75 4.62 5.13 1s68A1 PHE 116 HB2 -0.05 -0.03 -0.15 -0.04 3.15 2.88 1s68A1 PHE 116 HB3 -0.26 0.01 0.08 -0.04 3.06 2.85 1s68A1 PHE 116 HD2 0.01 0.02 -0.29 -0.04 7.28 6.97 1s68A1 PHE 116 HE2 -0.10 0.08 -0.24 -0.04 7.38 7.08 1s68A1 PHE 116 HZ -0.21 0.19 -0.36 -0.04 7.32 6.90 1s68A1 TYR 117 H 0.12 0.61 0.15 -0.55 8.29 8.62 1s68A1 TYR 117 HA -0.17 0.19 0.53 -0.75 4.56 4.37 1s68A1 TYR 117 HB2 -0.09 -0.10 0.08 -0.04 3.06 2.90 1s68A1 TYR 117 HB3 -0.13 0.08 -0.52 -0.04 2.98 2.37 1s68A1 TYR 117 HD2 -0.05 0.24 -0.12 -0.04 7.15 7.19 1s68A1 TYR 117 HE2 0.13 0.03 -0.13 -0.04 6.85 6.83 1s68A1 VAL 118 H -0.30 0.72 0.14 -0.55 8.24 8.25 1s68A1 VAL 118 HA -0.71 0.09 0.58 -0.75 4.13 3.34 1s68A1 VAL 118 HB -0.14 0.05 0.11 -0.04 2.12 2.10 1s68A1 VAL 118 HG13 -0.23 0.02 -0.11 -0.04 0.97 0.62 1s68A1 VAL 118 HG23 -0.51 0.02 -0.07 -0.04 0.95 0.35 1s68A1 PHE 119 H -0.69 0.49 0.46 -0.55 8.34 8.05 1s68A1 PHE 119 HA -0.04 0.19 0.87 -0.75 4.62 4.89 1s68A1 PHE 119 HB2 -0.02 0.01 0.09 -0.04 3.15 3.19 1s68A1 PHE 119 HB3 -0.06 0.00 -0.05 -0.04 3.06 2.92 1s68A1 PHE 119 HD2 -0.05 0.03 -0.28 -0.04 7.28 6.95 1s68A1 PHE 119 HE2 -0.70 -0.03 -0.26 -0.04 7.38 6.35 1s68A1 PHE 119 HZ -0.36 -0.03 -0.12 -0.04 7.32 6.77 1s68A1 ASP 120 H -0.17 0.39 0.34 -0.55 8.40 8.42 1s68A1 ASP 120 HA 0.17 0.15 0.48 -0.75 4.63 4.67 1s68A1 ASP 120 HB2 0.56 -0.09 -0.12 -0.04 2.71 3.02 1s68A1 ASP 120 HB3 0.52 -0.02 -0.02 -0.04 2.70 3.14 1s68A1 ILE 121 H 0.12 0.26 0.20 -0.55 8.25 8.28 1s68A1 ILE 121 HA -0.03 0.28 1.04 -0.75 4.18 4.72 1s68A1 ILE 121 HB -0.18 -0.08 0.06 -0.04 1.89 1.65 1s68A1 ILE 121 HG12 -0.36 0.04 -0.06 -0.04 1.49 1.06 1s68A1 ILE 121 HG13 -0.17 -0.15 -0.63 -0.04 1.21 0.21 1s68A1 ILE 121 HG23 -0.34 0.02 -0.27 -0.04 0.93 0.30 1s68A1 ILE 121 HD13 -0.77 0.01 -0.11 -0.04 0.88 -0.03 1s68A1 ILE 122 H -0.05 0.63 0.30 -0.55 8.25 8.58 1s68A1 ILE 122 HA -0.22 0.23 1.02 -0.75 4.18 4.46 1s68A1 ILE 122 HB -0.07 -0.03 0.12 -0.04 1.89 1.87 1s68A1 ILE 122 HG12 -1.27 -0.00 -0.16 -0.04 1.49 0.02 1s68A1 ILE 122 HG13 -0.27 -0.09 -0.16 -0.04 1.21 0.66 1s68A1 ILE 122 HG23 -0.15 0.01 -0.28 -0.04 0.93 0.48 1s68A1 ILE 122 HD13 -0.10 0.01 -0.13 -0.04 0.88 0.62 1s68A1 VAL 123 H -0.06 0.70 0.37 -0.55 8.24 8.70 1s68A1 VAL 123 HA -0.17 0.30 1.10 -0.75 4.13 4.60 1s68A1 VAL 123 HB -0.02 -0.04 0.08 -0.04 2.12 2.11 1s68A1 VAL 123 HG13 -0.25 0.00 -0.15 -0.04 0.97 0.54 1s68A1 VAL 123 HG23 0.14 -0.01 -0.12 -0.04 0.95 0.92 1s68A1 THR 124 H -0.22 0.58 0.35 -0.55 8.28 8.44 1s68A1 THR 124 HA -0.09 0.44 1.05 -0.75 4.39 5.05 1s68A1 THR 124 HB -0.11 -0.09 0.10 -0.04 4.32 4.18 1s68A1 THR 124 HG23 -0.07 0.03 -0.16 -0.04 1.22 0.99 1s68A1 THR 125 H -0.06 0.47 0.23 -0.55 8.28 8.36 1s68A1 THR 125 HA -0.08 0.21 1.02 -0.75 4.39 4.78 1s68A1 THR 125 HB -0.03 0.02 0.27 -0.04 4.32 4.53 1s68A1 THR 125 HG23 -0.04 0.05 -0.03 -0.04 1.22 1.17 1s68A1 GLU 126 H -0.03 0.57 0.31 -0.55 8.60 8.90 1s68A1 GLU 126 HA -0.03 0.10 0.42 -0.75 4.29 4.02 1s68A1 GLU 126 HB2 -0.02 0.02 0.17 -0.04 2.09 2.21 1s68A1 GLU 126 HB3 -0.02 0.00 0.03 -0.04 1.99 1.97 1s68A1 GLU 126 HG2 -0.02 -0.01 -0.02 -0.04 2.34 2.26 1s68A1 GLU 126 HG3 -0.03 0.04 -0.16 -0.04 2.34 2.15 1s68A1 SER 127 H -0.02 0.02 -0.24 -0.55 8.46 7.67 1s68A1 SER 127 HA -0.02 0.18 0.58 -0.75 4.49 4.48 1s68A1 SER 127 HB2 -0.01 0.04 0.10 -0.04 3.95 4.04 1s68A1 SER 127 HB3 -0.01 0.02 0.06 -0.04 3.93 3.97 1s68A1 GLY 128 H -0.03 0.41 -0.46 -0.55 8.43 7.80 1s68A1 GLY 128 HA2 -0.04 0.09 0.22 -0.51 4.01 3.77 1s68A1 GLY 128 HA3 -0.03 0.16 0.64 -0.51 4.01 4.27 1s68A1 ASP 129 H -0.03 -0.07 -0.15 -0.55 8.40 7.60 1s68A1 ASP 129 HA -0.04 0.12 0.52 -0.75 4.63 4.48 1s68A1 ASP 129 HB2 -0.02 -0.10 0.09 -0.04 2.71 2.64 1s68A1 ASP 129 HB3 -0.02 0.06 -0.04 -0.04 2.70 2.66 1s68A1 VAL 130 H -0.05 0.20 0.19 -0.55 8.24 8.03 1s68A1 VAL 130 HA -0.06 0.43 1.10 -0.75 4.13 4.85 1s68A1 VAL 130 HB -0.08 -0.05 0.17 -0.04 2.12 2.12 1s68A1 VAL 130 HG13 -0.08 -0.01 -0.18 -0.04 0.97 0.66 1s68A1 VAL 130 HG23 -0.07 0.05 -0.15 -0.04 0.95 0.74 1s68A1 THR 131 H -0.02 0.58 0.29 -0.55 8.28 8.57 1s68A1 THR 131 HA 0.10 0.18 0.90 -0.75 4.39 4.81 1s68A1 THR 131 HB 0.13 0.07 0.06 -0.04 4.32 4.54 1s68A1 THR 131 HG23 0.03 -0.02 -0.25 -0.04 1.22 0.94 1s68A1 TYR 132 H 0.42 0.15 0.17 -0.55 8.29 8.47 1s68A1 TYR 132 HA 0.11 0.17 0.83 -0.75 4.56 4.91 1s68A1 TYR 132 HB2 0.21 -0.04 0.15 -0.04 3.06 3.33 1s68A1 TYR 132 HB3 0.08 0.13 0.02 -0.04 2.98 3.17 1s68A1 TYR 132 HD2 0.26 -0.02 -0.01 -0.04 7.15 7.35 1s68A1 TYR 132 HE2 0.22 0.01 -0.06 -0.04 6.85 6.97 1s68A1 VAL 133 H 0.09 0.58 0.39 -0.55 8.24 8.75 1s68A1 VAL 133 HA 0.10 0.02 0.50 -0.75 4.13 3.99 1s68A1 VAL 133 HB 0.01 -0.06 0.12 -0.04 2.12 2.14 1s68A1 VAL 133 HG13 0.05 0.08 -0.13 -0.04 0.97 0.93 1s68A1 VAL 133 HG23 0.01 0.05 -0.03 -0.04 0.95 0.94 1s68A1 ASP 134 H 0.09 0.02 0.21 -0.55 8.40 8.18 1s68A1 ASP 134 HA -0.07 0.31 0.70 -0.75 4.63 4.82 1s68A1 ASP 134 HB2 -0.44 0.14 0.22 -0.04 2.71 2.59 1s68A1 ASP 134 HB3 0.11 0.06 0.22 -0.04 2.70 3.05 1s68A1 ASP 135 H -0.37 0.74 0.38 -0.55 8.40 8.61 1s68A1 ASP 135 HA -0.13 0.12 0.35 -0.75 4.63 4.22 1s68A1 ASP 135 HB2 -0.29 0.15 0.19 -0.04 2.71 2.72 1s68A1 ASP 135 HB3 -0.61 -0.08 0.08 -0.04 2.70 2.05 1s68A1 TYR 136 H -0.45 0.10 -0.16 -0.55 8.29 7.23 1s68A1 TYR 136 HA -0.00 0.16 0.50 -0.75 4.56 4.45 1s68A1 TYR 136 HB2 -0.02 -0.02 0.03 -0.04 3.06 3.01 1s68A1 TYR 136 HB3 0.01 0.06 0.02 -0.04 2.98 3.03 1s68A1 TYR 136 HD2 -0.17 0.02 0.00 -0.04 7.15 6.96 1s68A1 TYR 136 HE2 -0.30 0.02 -0.02 -0.04 6.85 6.51 1s68A1 MET 137 H 0.11 0.10 -0.18 -0.55 8.47 7.95 1s68A1 MET 137 HA 0.14 0.07 0.40 -0.75 4.52 4.38 1s68A1 MET 137 HB2 0.10 0.07 0.07 -0.04 2.15 2.35 1s68A1 MET 137 HB3 0.14 0.04 0.03 -0.04 2.03 2.20 1s68A1 MET 137 HG2 0.15 0.03 0.01 -0.04 2.63 2.78 1s68A1 MET 137 HG3 0.16 -0.08 0.06 -0.04 2.56 2.66 1s68A1 MET 137 HE3 0.13 -0.05 0.12 -0.04 2.10 2.27 1s68A1 MET 138 H 0.03 0.41 -0.42 -0.55 8.47 7.95 1s68A1 MET 138 HA 0.05 0.01 0.32 -0.75 4.52 4.15 1s68A1 MET 138 HB2 -0.00 0.06 -0.09 -0.04 2.15 2.08 1s68A1 MET 138 HB3 0.00 0.16 0.01 -0.04 2.03 2.16 1s68A1 MET 138 HG2 0.03 0.03 -0.32 -0.04 2.63 2.34 1s68A1 MET 138 HG3 -0.04 -0.07 -0.15 -0.04 2.56 2.25 1s68A1 MET 138 HE3 0.04 0.06 -0.11 -0.04 2.10 2.04 1s68A1 GLU 139 H 0.07 0.41 -0.23 -0.55 8.60 8.30 1s68A1 GLU 139 HA 0.11 0.06 0.36 -0.75 4.29 4.07 1s68A1 GLU 139 HB2 0.07 0.06 0.12 -0.04 2.09 2.30 1s68A1 GLU 139 HB3 0.10 0.09 0.17 -0.04 1.99 2.31 1s68A1 GLU 139 HG2 0.10 -0.06 -0.27 -0.04 2.34 2.07 1s68A1 GLU 139 HG3 0.11 0.07 -0.08 -0.04 2.34 2.39 1s68A1 SER 140 H 0.13 0.48 -0.17 -0.55 8.46 8.34 1s68A1 SER 140 HA 0.07 0.02 0.34 -0.75 4.49 4.16 1s68A1 SER 140 HB2 0.10 0.00 0.08 -0.04 3.95 4.09 1s68A1 SER 140 HB3 0.14 0.07 0.14 -0.04 3.93 4.24 1s68A1 PHE 141 H 0.28 0.63 -0.22 -0.55 8.34 8.48 1s68A1 PHE 141 HA 0.13 0.00 0.40 -0.75 4.62 4.40 1s68A1 PHE 141 HB2 0.10 0.05 0.08 -0.04 3.15 3.34 1s68A1 PHE 141 HB3 0.09 0.12 0.13 -0.04 3.06 3.35 1s68A1 PHE 141 HD2 0.09 0.02 -0.21 -0.04 7.28 7.14 1s68A1 PHE 141 HE2 -0.76 0.00 -0.10 -0.04 7.38 6.48 1s68A1 PHE 141 HZ -0.53 0.01 -0.08 -0.04 7.32 6.68 1s68A1 CYS 142 H 0.32 0.68 -0.13 -0.55 8.50 8.83 1s68A1 CYS 142 HA 0.45 -0.04 0.45 -0.75 4.58 4.69 1s68A1 CYS 142 HB2 0.19 0.10 0.08 -0.04 2.97 3.31 1s68A1 CYS 142 HB3 0.24 0.22 -0.02 -0.04 2.97 3.37 1s68A1 ASN 143 H 0.10 0.54 -0.24 -0.55 8.53 8.38 1s68A1 ASN 143 HA 0.06 0.04 0.56 -0.75 4.76 4.66 1s68A1 ASN 143 HB2 0.03 0.09 0.09 -0.04 2.88 3.05 1s68A1 ASN 143 HB3 0.01 -0.09 0.02 -0.04 2.79 2.69 1s68A1 ASN 143 HD21 0.09 0.02 -0.09 -0.04 7.03 7.01 1s68A1 ASN 143 HD22 0.06 -0.06 -0.12 -0.04 7.74 7.58 1s68A1 THR 144 H -0.12 0.35 -0.25 -0.55 8.28 7.71 1s68A1 THR 144 HA -0.25 0.06 0.62 -0.75 4.39 4.07 1s68A1 THR 144 HB -0.80 0.04 0.19 -0.04 4.32 3.71 1s68A1 THR 144 HG23 -0.89 -0.02 -0.11 -0.04 1.22 0.16 1s68A1 PHE 145 H -0.29 0.60 0.06 -0.55 8.34 8.16 1s68A1 PHE 145 HA -0.14 0.15 0.67 -0.75 4.62 4.55 1s68A1 PHE 145 HB2 -0.15 0.03 0.01 -0.04 3.15 3.00 1s68A1 PHE 145 HB3 -0.14 0.02 0.12 -0.04 3.06 3.01 1s68A1 PHE 145 HD2 -0.93 0.05 -0.06 -0.04 7.28 6.29 1s68A1 PHE 145 HE2 -0.37 0.04 -0.12 -0.04 7.38 6.88 1s68A1 PHE 145 HZ -0.14 -0.02 -0.05 -0.04 7.32 7.07 1s68A1 LYS 146 H -0.00 0.15 -0.54 -0.55 8.42 7.47 1s68A1 LYS 146 HA 0.04 0.12 0.31 -0.75 4.32 4.04 1s68A1 LYS 146 HB2 -0.08 0.10 0.20 -0.04 1.87 2.05 1s68A1 LYS 146 HB3 -0.02 -0.09 0.11 -0.04 1.79 1.74 1s68A1 LYS 146 HG2 -0.06 0.05 -0.59 -0.04 1.46 0.82 1s68A1 LYS 146 HG3 -0.05 -0.08 -0.11 -0.04 1.46 1.18 1s68A1 LYS 146 HD2 -0.02 -0.14 -0.02 -0.04 1.69 1.47 1s68A1 LYS 146 HD3 -0.03 0.12 -0.17 -0.04 1.68 1.57 1s68A1 LYS 146 HE2 -0.08 0.19 -0.03 -0.04 2.99 3.02 1s68A1 LYS 146 HE3 -0.05 -0.12 -0.01 -0.04 2.99 2.77 1s68A1 PHE 147 H 0.26 0.48 0.23 -0.55 8.34 8.76 1s68A1 PHE 147 HA 0.11 0.12 0.88 -0.75 4.62 4.98 1s68A1 PHE 147 HB2 0.14 -0.07 0.06 -0.04 3.15 3.24 1s68A1 PHE 147 HB3 -0.01 0.09 0.02 -0.04 3.06 3.12 1s68A1 PHE 147 HD2 0.00 -0.01 -0.10 -0.04 7.28 7.13 1s68A1 PHE 147 HE2 0.03 -0.00 -0.12 -0.04 7.38 7.24 1s68A1 PHE 147 HZ 0.09 -0.03 -0.17 -0.04 7.32 7.17 1s68A1 LYS 148 H 0.12 0.14 0.20 -0.55 8.42 8.32 1s68A1 LYS 148 HA 0.28 0.11 0.61 -0.75 4.32 4.57 1s68A1 LYS 148 HB2 -0.09 0.19 0.17 -0.04 1.87 2.10 1s68A1 LYS 148 HB3 0.16 -0.00 0.05 -0.04 1.79 1.95 1s68A1 LYS 148 HG2 0.21 0.01 0.01 -0.04 1.46 1.65 1s68A1 LYS 148 HG3 0.20 0.01 0.00 -0.04 1.46 1.63 1s68A1 LYS 148 HD2 -0.07 -0.04 -0.02 -0.04 1.69 1.52 1s68A1 LYS 148 HD3 0.18 -0.01 -0.04 -0.04 1.68 1.76 1s68A1 LYS 148 HE2 0.05 -0.01 -0.02 -0.04 2.99 2.97 1s68A1 LYS 148 HE3 0.09 0.02 -0.02 -0.04 2.99 3.04 1s68A1 MET 149 H 0.26 0.20 0.14 -0.55 8.47 8.52 1s68A1 MET 149 HA -0.01 0.12 0.93 -0.75 4.52 4.81 1s68A1 MET 149 HB2 0.07 -0.03 -0.11 -0.04 2.15 2.05 1s68A1 MET 149 HB3 0.04 0.14 0.02 -0.04 2.03 2.19 1s68A1 MET 149 HG2 0.10 0.02 -0.24 -0.04 2.63 2.47 1s68A1 MET 149 HG3 0.18 -0.03 -0.31 -0.04 2.56 2.36 1s68A1 MET 149 HE3 0.07 -0.00 -0.15 -0.04 2.10 1.98 1s68A1 ALA 150 H 0.02 0.63 0.02 -0.55 8.40 8.53 1s68A1 ALA 150 HA -0.10 -0.04 0.46 -0.75 4.34 3.90 1s68A1 ALA 150 HB3 0.05 0.05 0.05 -0.04 1.41 1.52 1s68A1 PRO 151 HA -0.14 0.09 0.38 -0.51 4.44 4.27 1s68A1 PRO 151 HB2 -0.20 -0.14 0.01 -0.04 2.28 1.90 1s68A1 PRO 151 HB3 -0.46 0.10 0.00 -0.04 2.02 1.62 1s68A1 PRO 151 HG2 -0.43 -0.17 -0.02 -0.04 2.03 1.37 1s68A1 PRO 151 HG3 -1.05 0.13 0.09 -0.04 2.03 1.15 1s68A1 PRO 151 HD2 -0.30 -0.04 0.19 -0.04 3.68 3.49 1s68A1 PRO 151 HD3 -0.40 0.27 0.34 -0.04 3.65 3.82 1s68A1 LEU 152 H 0.30 0.24 0.21 -0.55 8.37 8.58 1s68A1 LEU 152 HA 0.08 0.13 0.71 -0.75 4.35 4.52 1s68A1 LEU 152 HB2 0.11 0.06 0.15 -0.04 1.64 1.91 1s68A1 LEU 152 HB3 0.17 0.32 0.26 -0.04 1.64 2.35 1s68A1 LEU 152 HG 0.04 -0.16 -0.16 -0.04 1.64 1.33 1s68A1 LEU 152 HD13 0.03 0.03 0.01 -0.04 0.93 0.95 1s68A1 LEU 152 HD23 0.04 0.04 -0.13 -0.04 0.89 0.79 1s68A1 LEU 153 H 0.03 0.90 0.48 -0.55 8.37 9.24 1s68A1 LEU 153 HA 0.09 0.22 0.83 -0.75 4.35 4.74 1s68A1 LEU 153 HB2 -0.12 0.01 -0.16 -0.04 1.64 1.33 1s68A1 LEU 153 HB3 -0.13 -0.03 0.04 -0.04 1.64 1.49 1s68A1 LEU 153 HG 0.01 0.01 -0.23 -0.04 1.64 1.39 1s68A1 LEU 153 HD13 -0.14 -0.03 -0.26 -0.04 0.93 0.45 1s68A1 LEU 153 HD23 0.07 -0.00 -0.23 -0.04 0.89 0.69 1s68A1 GLY 154 H 0.02 0.08 0.04 -0.55 8.43 8.02 1s68A1 GLY 154 HA2 0.00 0.01 0.30 -0.51 4.01 3.81 1s68A1 GLY 154 HA3 -0.01 0.24 0.90 -0.51 4.01 4.62 1s68A1 ARG 155 H 0.03 0.25 0.22 -0.55 8.46 8.40 1s68A1 ARG 155 HA 0.06 0.35 1.12 -0.75 4.34 5.11 1s68A1 ARG 155 HB2 0.08 -0.04 0.13 -0.04 1.90 2.03 1s68A1 ARG 155 HB3 0.09 -0.01 0.08 -0.04 1.80 1.92 1s68A1 ARG 155 HG2 -0.03 0.05 0.01 -0.04 1.67 1.66 1s68A1 ARG 155 HG3 0.01 -0.05 -0.18 -0.04 1.67 1.41 1s68A1 ARG 155 HD2 0.12 0.01 -0.02 -0.04 3.22 3.28 1s68A1 ARG 155 HD3 -0.04 -0.05 -0.05 -0.04 3.22 3.04 1s68A1 GLY 156 H 0.14 0.64 0.32 -0.55 8.43 8.98 1s68A1 GLY 156 HA2 0.09 0.04 0.37 -0.51 4.01 4.00 1s68A1 GLY 156 HA3 0.06 0.07 0.49 -0.51 4.01 4.12 1s68A1 LYS 157 H 0.05 0.13 0.15 -0.55 8.42 8.20 1s68A1 LYS 157 HA 0.11 0.30 0.63 -0.75 4.32 4.61 1s68A1 LYS 157 HB2 0.01 -0.06 0.13 -0.04 1.87 1.91 1s68A1 LYS 157 HB3 0.02 -0.02 0.10 -0.04 1.79 1.85 1s68A1 LYS 157 HG2 0.06 -0.03 0.06 -0.04 1.46 1.51 1s68A1 LYS 157 HG3 0.04 0.03 0.04 -0.04 1.46 1.54 1s68A1 LYS 157 HD2 0.07 0.01 0.05 -0.04 1.69 1.78 1s68A1 LYS 157 HD3 0.12 0.16 -0.06 -0.04 1.68 1.85 1s68A1 LYS 157 HE2 0.07 -0.01 -0.04 -0.04 2.99 2.97 1s68A1 LYS 157 HE3 0.06 0.01 0.00 -0.04 2.99 3.02 1s68A1 PHE 158 H -0.11 0.40 0.20 -0.55 8.34 8.27 1s68A1 PHE 158 HA -0.61 0.06 0.32 -0.75 4.62 3.64 1s68A1 PHE 158 HB2 -1.63 0.22 0.15 -0.04 3.15 1.84 1s68A1 PHE 158 HB3 -0.55 -0.02 0.16 -0.04 3.06 2.61 1s68A1 PHE 158 HD2 -1.46 0.00 -0.13 -0.04 7.28 5.65 1s68A1 PHE 158 HE2 -0.27 0.01 -0.11 -0.04 7.38 6.97 1s68A1 PHE 158 HZ -0.16 0.00 -0.08 -0.04 7.32 7.04 1s68A1 GLU 159 H -0.02 0.10 -0.20 -0.55 8.60 7.93 1s68A1 GLU 159 HA -0.18 0.10 0.29 -0.75 4.29 3.75 1s68A1 GLU 159 HB2 0.00 0.06 0.00 -0.04 2.09 2.11 1s68A1 GLU 159 HB3 0.08 0.01 0.05 -0.04 1.99 2.09 1s68A1 GLU 159 HG2 0.00 -0.14 -0.04 -0.04 2.34 2.12 1s68A1 GLU 159 HG3 -0.02 0.06 -0.23 -0.04 2.34 2.12 1s68A1 GLU 160 H -0.09 0.17 -0.37 -0.55 8.60 7.76 1s68A1 GLU 160 HA -0.07 0.13 0.54 -0.75 4.29 4.15 1s68A1 GLU 160 HB2 -0.04 0.05 0.01 -0.04 2.09 2.06 1s68A1 GLU 160 HB3 -0.04 0.04 -0.00 -0.04 1.99 1.95 1s68A1 GLU 160 HG2 -0.02 0.03 -0.03 -0.04 2.34 2.28 1s68A1 GLU 160 HG3 -0.02 -0.12 0.04 -0.04 2.34 2.20 1s68A1 LEU 161 H -0.13 0.45 -0.10 -0.55 8.37 8.04 1s68A1 LEU 161 HA -0.11 0.08 0.28 -0.75 4.35 3.84 1s68A1 LEU 161 HB2 -0.10 0.04 -0.12 -0.04 1.64 1.43 1s68A1 LEU 161 HB3 -0.02 -0.01 -0.16 -0.04 1.64 1.41 1s68A1 LEU 161 HG -0.01 0.05 -0.26 -0.04 1.64 1.38 1s68A1 LEU 161 HD13 0.13 -0.04 -0.39 -0.04 0.93 0.59 1s68A1 LEU 161 HD23 -0.04 -0.00 -0.32 -0.04 0.89 0.49 1s68A1 ILE 162 H -0.39 0.53 -0.24 -0.55 8.25 7.60 1s68A1 ILE 162 HA -0.12 0.02 0.33 -0.75 4.18 3.66 1s68A1 ILE 162 HB -1.11 0.04 0.02 -0.04 1.89 0.80 1s68A1 ILE 162 HG12 -0.19 -0.04 -0.06 -0.04 1.49 1.16 1s68A1 ILE 162 HG13 -0.11 0.02 -0.00 -0.04 1.21 1.08 1s68A1 ILE 162 HG23 -0.29 -0.00 -0.16 -0.04 0.93 0.44 1s68A1 ILE 162 HD13 -0.14 -0.01 -0.02 -0.04 0.88 0.66 1s68A1 LYS 163 H -0.12 0.25 -0.63 -0.55 8.42 7.37 1s68A1 LYS 163 HA -0.03 0.09 0.58 -0.75 4.32 4.21 1s68A1 LYS 163 HB2 -0.06 0.16 0.08 -0.04 1.87 2.02 1s68A1 LYS 163 HB3 -0.03 -0.09 0.08 -0.04 1.79 1.70 1s68A1 LYS 163 HG2 -0.04 -0.05 -0.04 -0.04 1.46 1.29 1s68A1 LYS 163 HG3 -0.08 0.16 0.01 -0.04 1.46 1.51 1s68A1 LYS 163 HD2 -0.04 0.01 0.03 -0.04 1.69 1.64 1s68A1 LYS 163 HD3 -0.02 -0.05 0.01 -0.04 1.68 1.57 1s68A1 LYS 163 HE2 -0.03 0.02 -0.00 -0.04 2.99 2.94 1s68A1 LYS 163 HE3 -0.02 -0.05 -0.01 -0.04 2.99 2.87 1s68A1 LEU 164 H -0.05 0.30 -0.41 -0.55 8.37 7.67 1s68A1 LEU 164 HA -0.07 0.02 0.35 -0.75 4.35 3.90 1s68A1 LEU 164 HB2 -0.45 0.03 -0.08 -0.04 1.64 1.10 1s68A1 LEU 164 HB3 -0.29 -0.03 -0.01 -0.04 1.64 1.27 1s68A1 LEU 164 HG -0.18 0.04 0.08 -0.04 1.64 1.53 1s68A1 LEU 164 HD13 -0.45 -0.01 -0.06 -0.04 0.93 0.36 1s68A1 LEU 164 HD23 -0.12 -0.02 0.01 -0.04 0.89 0.73 1s68A1 PRO 165 HA 0.02 0.08 0.48 -0.51 4.44 4.50 1s68A1 PRO 165 HB2 -0.00 -0.13 -0.14 -0.04 2.28 1.96 1s68A1 PRO 165 HB3 -0.01 0.08 0.07 -0.04 2.02 2.12 1s68A1 PRO 165 HG2 -0.02 -0.10 -0.14 -0.04 2.03 1.72 1s68A1 PRO 165 HG3 -0.02 -0.02 -0.05 -0.04 2.03 1.90 1s68A1 PRO 165 HD2 -0.07 0.12 0.20 -0.04 3.68 3.89 1s68A1 PRO 165 HD3 -0.03 0.16 0.20 -0.04 3.65 3.94 1s68A1 ASN 166 H -0.00 0.18 0.12 -0.55 8.53 8.28 1s68A1 ASN 166 HA 0.06 0.16 0.32 -0.75 4.76 4.54 1s68A1 ASN 166 HB2 -0.11 -0.08 -0.06 -0.04 2.88 2.59 1s68A1 ASN 166 HB3 -0.19 -0.03 -0.45 -0.04 2.79 2.08 1s68A1 ASN 166 HD21 -1.29 -0.01 0.00 -0.04 7.03 5.68 1s68A1 ASN 166 HD22 -0.65 0.12 -0.04 -0.04 7.74 7.13 1s68A1 ASP 167 H -0.01 0.02 -0.45 -0.55 8.40 7.41 1s68A1 ASP 167 HA -0.04 0.32 0.77 -0.75 4.63 4.92 1s68A1 ASP 167 HB2 -0.02 0.03 0.12 -0.04 2.71 2.80 1s68A1 ASP 167 HB3 -0.01 -0.10 -0.03 -0.04 2.70 2.52 1s68A1 LEU 168 H 0.01 0.36 -0.54 -0.55 8.37 7.65 1s68A1 LEU 168 HA -0.01 -0.10 -0.05 -0.75 4.35 3.42 1s68A1 LEU 168 HB2 -0.01 -0.10 -0.01 -0.04 1.64 1.48 1s68A1 LEU 168 HB3 -0.01 0.14 -0.09 -0.04 1.64 1.64 1s68A1 LEU 168 HG -0.03 0.05 -0.11 -0.04 1.64 1.51 1s68A1 LEU 168 HD13 0.02 0.00 -0.19 -0.04 0.93 0.73 1s68A1 LEU 168 HD23 -0.01 0.02 -0.27 -0.04 0.89 0.59 1s68A1 ASP 169 H -0.01 0.45 0.26 -0.55 8.40 8.55 1s68A1 ASP 169 HA -0.05 0.10 0.60 -0.75 4.63 4.53 1s68A1 ASP 169 HB2 0.01 0.03 0.23 -0.04 2.71 2.93 1s68A1 ASP 169 HB3 0.01 0.09 0.04 -0.04 2.70 2.80 1s68A1 SER 170 H -0.05 0.75 0.31 -0.55 8.46 8.93 1s68A1 SER 170 HA 0.00 0.03 0.41 -0.75 4.49 4.17 1s68A1 SER 170 HB2 0.07 0.07 -0.02 -0.04 3.95 4.02 1s68A1 SER 170 HB3 0.24 0.05 0.08 -0.04 3.93 4.25 1s68A1 VAL 171 H -0.04 0.14 0.20 -0.55 8.24 7.98 1s68A1 VAL 171 HA -0.06 0.22 0.92 -0.75 4.13 4.45 1s68A1 VAL 171 HB -0.22 -0.04 0.14 -0.04 2.12 1.96 1s68A1 VAL 171 HG13 0.09 0.06 -0.08 -0.04 0.97 0.99 1s68A1 VAL 171 HG23 -0.21 0.01 -0.11 -0.04 0.95 0.60 1s68A1 VAL 172 H -0.01 0.08 0.02 -0.55 8.24 7.78 1s68A1 VAL 172 HA -0.16 0.15 0.41 -0.75 4.13 3.78 1s68A1 VAL 172 HB 0.21 0.01 0.10 -0.04 2.12 2.40 1s68A1 VAL 172 HG13 -0.08 0.03 -0.10 -0.04 0.97 0.77 1s68A1 VAL 172 HG23 -0.27 -0.00 0.05 -0.04 0.95 0.69 1s68A1 GLN 173 H 0.05 0.15 -0.17 -0.55 8.47 7.96 1s68A1 GLN 173 HA 0.10 0.13 0.42 -0.75 4.36 4.27 1s68A1 GLN 173 HB2 0.04 0.01 0.03 -0.04 2.15 2.19 1s68A1 GLN 173 HB3 0.05 0.04 -0.08 -0.04 2.02 1.99 1s68A1 GLN 173 HG2 0.08 0.10 -0.09 -0.04 2.40 2.45 1s68A1 GLN 173 HG3 0.03 0.01 -0.09 -0.04 2.39 2.30 1s68A1 GLN 173 HE21 0.07 0.00 -0.08 -0.04 6.97 6.91 1s68A1 GLN 173 HE22 0.03 0.02 -0.09 -0.04 7.69 7.61 1s68A1 ASP 174 H -0.08 0.10 -0.33 -0.55 8.40 7.54 1s68A1 ASP 174 HA 0.01 0.06 0.41 -0.75 4.63 4.36 1s68A1 ASP 174 HB2 -0.21 0.08 0.14 -0.04 2.71 2.68 1s68A1 ASP 174 HB3 0.00 0.04 -0.02 -0.04 2.70 2.68 1s68A1 TYR 175 H -0.41 0.51 -0.16 -0.55 8.29 7.68 1s68A1 TYR 175 HA -0.58 0.05 0.41 -0.75 4.56 3.69 1s68A1 TYR 175 HB2 -1.16 0.00 0.09 -0.04 3.06 1.96 1s68A1 TYR 175 HB3 -0.37 0.05 0.23 -0.04 2.98 2.85 1s68A1 TYR 175 HD2 0.28 0.06 -0.03 -0.04 7.15 7.41 1s68A1 TYR 175 HE2 0.24 0.02 -0.19 -0.04 6.85 6.88 1s68A1 ASN 176 H 0.11 0.65 -0.05 -0.55 8.53 8.70 1s68A1 ASN 176 HA -0.06 0.02 0.40 -0.75 4.76 4.37 1s68A1 ASN 176 HB2 0.15 0.01 0.16 -0.04 2.88 3.15 1s68A1 ASN 176 HB3 0.12 -0.04 -0.02 -0.04 2.79 2.82 1s68A1 ASN 176 HD21 0.43 0.03 -0.05 -0.04 7.03 7.40 1s68A1 ASN 176 HD22 0.22 -0.11 -0.14 -0.04 7.74 7.67 1s68A1 PHE 177 H 0.18 0.58 -0.22 -0.55 8.34 8.33 1s68A1 PHE 177 HA 0.07 0.00 0.40 -0.75 4.62 4.34 1s68A1 PHE 177 HB2 -0.02 0.02 0.12 -0.04 3.15 3.22 1s68A1 PHE 177 HB3 -0.02 0.12 0.16 -0.04 3.06 3.28 1s68A1 PHE 177 HD2 -0.08 0.02 -0.13 -0.04 7.28 7.05 1s68A1 PHE 177 HE2 -0.22 -0.00 -0.04 -0.04 7.38 7.08 1s68A1 PHE 177 HZ -0.40 0.01 -0.03 -0.04 7.32 6.86 1s68A1 THR 178 H 0.22 0.59 -0.15 -0.55 8.28 8.39 1s68A1 THR 178 HA 0.19 -0.05 0.42 -0.75 4.39 4.19 1s68A1 THR 178 HB 0.35 0.14 0.14 -0.04 4.32 4.91 1s68A1 THR 178 HG23 0.23 -0.01 -0.08 -0.04 1.22 1.33 1s68A1 VAL 179 H -0.11 0.58 -0.23 -0.55 8.24 7.94 1s68A1 VAL 179 HA -0.07 0.05 0.07 -0.75 4.13 3.43 1s68A1 VAL 179 HB -0.13 0.19 0.17 -0.04 2.12 2.31 1s68A1 VAL 179 HG13 -0.04 -0.03 -0.21 -0.04 0.97 0.65 1s68A1 VAL 179 HG23 -0.53 0.06 -0.01 -0.04 0.95 0.43 1s68A1 ASP 180 H -0.04 0.49 -0.14 -0.55 8.40 8.17 1s68A1 ASP 180 HA -0.10 0.03 0.42 -0.75 4.63 4.23 1s68A1 ASP 180 HB2 -0.03 0.09 0.13 -0.04 2.71 2.85 1s68A1 ASP 180 HB3 -0.23 -0.05 0.03 -0.04 2.70 2.41 1s68A1 HIS 181 H 0.04 0.40 -0.14 -0.55 8.41 8.16 1s68A1 HIS 181 HA -0.14 0.17 0.87 -0.75 4.63 4.77 1s68A1 HIS 181 HB2 -0.25 0.00 0.10 -0.04 3.26 3.08 1s68A1 HIS 181 HB3 -0.11 -0.04 0.00 -0.04 3.20 3.00 1s68A1 HIS 181 HD2 -0.10 -0.02 -0.01 -0.04 6.97 6.79 1s68A1 HIS 181 HE1 -0.52 -0.05 -0.01 -0.04 7.75 7.13 1s68A1 ALA 182 H 0.06 0.54 0.19 -0.55 8.40 8.65 1s68A1 ALA 182 HA 0.04 0.12 0.81 -0.75 4.34 4.56 1s68A1 ALA 182 HB3 0.08 -0.02 0.08 -0.04 1.41 1.52 1s68A1 GLY 183 H -0.00 0.28 -0.20 -0.55 8.43 7.97 1s68A1 GLY 183 HA2 -0.02 0.10 0.38 -0.51 4.01 3.96 1s68A1 GLY 183 HA3 0.00 0.09 0.78 -0.51 4.01 4.38 1s68A1 LEU 184 H -0.00 0.19 0.17 -0.55 8.37 8.18 1s68A1 LEU 184 HA 0.01 0.04 0.41 -0.75 4.35 4.05 1s68A1 LEU 184 HB2 0.02 0.04 0.09 -0.04 1.64 1.75 1s68A1 LEU 184 HB3 0.03 0.01 0.12 -0.04 1.64 1.75 1s68A1 LEU 184 HG 0.10 0.02 -0.25 -0.04 1.64 1.47 1s68A1 LEU 184 HD13 0.12 -0.01 -0.04 -0.04 0.93 0.96 1s68A1 LEU 184 HD23 0.09 0.05 -0.21 -0.04 0.89 0.78 1s68A1 VAL 185 H 0.03 0.11 -0.06 -0.55 8.24 7.77 1s68A1 VAL 185 HA 0.07 0.12 0.38 -0.75 4.13 3.93 1s68A1 VAL 185 HB 0.02 -0.03 0.09 -0.04 2.12 2.16 1s68A1 VAL 185 HG13 0.03 0.01 -0.14 -0.04 0.97 0.82 1s68A1 VAL 185 HG23 0.01 0.02 0.08 -0.04 0.95 1.02 1s68A1 ASP 186 H 0.04 0.19 -0.19 -0.55 8.40 7.90 1s68A1 ASP 186 HA 0.04 0.08 0.47 -0.75 4.63 4.46 1s68A1 ASP 186 HB2 0.03 0.15 0.01 -0.04 2.71 2.86 1s68A1 ASP 186 HB3 0.02 -0.02 -0.02 -0.04 2.70 2.64 1s68A1 ALA 187 H 0.09 0.39 -0.36 -0.55 8.40 7.97 1s68A1 ALA 187 HA 0.29 -0.01 0.36 -0.75 4.34 4.23 1s68A1 ALA 187 HB3 0.01 0.03 -0.04 -0.04 1.41 1.37 1s68A1 ASN 188 H 0.20 0.60 -0.17 -0.55 8.53 8.62 1s68A1 ASN 188 HA 0.44 -0.01 0.45 -0.75 4.76 4.88 1s68A1 ASN 188 HB2 0.16 0.14 0.12 -0.04 2.88 3.26 1s68A1 ASN 188 HB3 0.18 -0.07 -0.00 -0.04 2.79 2.86 1s68A1 ASN 188 HD21 0.21 0.27 -0.02 -0.04 7.03 7.45 1s68A1 ASN 188 HD22 0.16 -0.06 -0.19 -0.04 7.74 7.61 1s68A1 LYS 189 H 0.12 0.23 -0.43 -0.55 8.42 7.78 1s68A1 LYS 189 HA 0.08 0.09 0.67 -0.75 4.32 4.40 1s68A1 LYS 189 HB2 0.03 0.03 0.06 -0.04 1.87 1.96 1s68A1 LYS 189 HB3 0.03 -0.09 0.07 -0.04 1.79 1.75 1s68A1 LYS 189 HG2 0.06 -0.06 -0.05 -0.04 1.46 1.37 1s68A1 LYS 189 HG3 0.07 0.21 -0.02 -0.04 1.46 1.68 1s68A1 LYS 189 HD2 0.03 -0.03 -0.11 -0.04 1.69 1.54 1s68A1 LYS 189 HD3 0.03 -0.05 -0.04 -0.04 1.68 1.58 1s68A1 LYS 189 HE2 0.04 -0.03 -0.06 -0.04 2.99 2.90 1s68A1 LYS 189 HE3 0.04 0.03 -0.09 -0.04 2.99 2.93 1s68A1 CYS 190 H 0.05 0.29 -0.32 -0.55 8.50 7.98 1s68A1 CYS 190 HA -0.23 -0.02 0.46 -0.75 4.58 4.04 1s68A1 CYS 190 HB2 -0.29 0.08 0.10 -0.04 2.97 2.81 1s68A1 CYS 190 HB3 -0.54 0.09 0.08 -0.04 2.97 2.57 1s68A1 VAL 191 H -0.32 0.12 0.12 -0.55 8.24 7.62 1s68A1 VAL 191 HA -0.10 0.20 0.72 -0.75 4.13 4.20 1s68A1 VAL 191 HB -0.12 -0.06 0.14 -0.04 2.12 2.04 1s68A1 VAL 191 HG13 -0.03 -0.02 -0.35 -0.04 0.97 0.53 1s68A1 VAL 191 HG23 -0.04 0.00 -0.06 -0.04 0.95 0.81 1s68A1 TRP 192 H 0.10 0.68 0.19 -0.55 7.97 8.38 1s68A1 TRP 192 HA 0.03 0.03 0.61 -0.75 4.62 4.54 1s68A1 TRP 192 HB2 0.01 0.02 -0.02 -0.04 3.23 3.19 1s68A1 TRP 192 HB3 0.03 -0.06 0.05 -0.04 3.23 3.22 1s68A1 TRP 192 HD1 0.03 0.21 0.05 -0.04 7.22 7.47 1s68A1 TRP 192 HE1 0.26 0.16 0.05 -0.04 10.20 10.63 1s68A1 TRP 192 HE3 0.07 -0.03 -0.00 -0.04 7.59 7.58 1s68A1 TRP 192 HZ2 0.25 0.07 0.06 -0.04 7.44 7.78 1s68A1 TRP 192 HZ3 0.09 -0.03 -0.10 -0.04 7.13 7.05 1s68A1 TRP 192 HH2 0.11 0.00 -0.07 -0.04 7.19 7.19 1s68A1 ASN 193 H 0.21 0.05 0.15 -0.55 8.53 8.40 1s68A1 ASN 193 HA 0.04 0.11 0.44 -0.75 4.76 4.60 1s68A1 ASN 193 HB2 0.09 -0.05 0.09 -0.04 2.88 2.98 1s68A1 ASN 193 HB3 0.04 -0.01 -0.03 -0.04 2.79 2.75 1s68A1 ASN 193 HD21 0.03 0.03 0.03 -0.04 7.03 7.07 1s68A1 ASN 193 HD22 0.08 -0.04 0.04 -0.04 7.74 7.78 1s68A1 ALA 194 H -0.00 0.22 0.12 -0.55 8.40 8.18 1s68A1 ALA 194 HA -0.00 0.15 0.83 -0.75 4.34 4.56 1s68A1 ALA 194 HB3 -0.10 0.03 0.10 -0.04 1.41 1.40 1s68A1 GLU 195 H 0.01 0.30 0.08 -0.55 8.60 8.44 1s68A1 GLU 195 HA -0.01 0.21 0.86 -0.75 4.29 4.60 1s68A1 GLU 195 HB2 0.01 -0.02 0.00 -0.04 2.09 2.05 1s68A1 GLU 195 HB3 0.00 0.01 -0.08 -0.04 1.99 1.88 1s68A1 GLU 195 HG2 -0.00 0.09 -0.02 -0.04 2.34 2.37 1s68A1 GLU 195 HG3 0.00 -0.06 -0.45 -0.04 2.34 1.79 1s68A1 ALA 196 H -0.01 0.26 0.03 -0.55 8.40 8.14 1s68A1 ALA 196 HA -0.01 0.11 0.66 -0.75 4.34 4.34 1s68A1 ALA 196 HB3 -0.01 0.01 0.03 -0.04 1.41 1.40 1s68A1 LYS 197 H -0.00 0.39 -0.10 -0.55 8.42 8.15 1s68A1 LYS 197 HA 0.00 0.16 0.49 -0.75 4.32 4.21 1s68A1 LYS 197 HB2 0.01 -0.08 0.12 -0.04 1.87 1.87 1s68A1 LYS 197 HB3 0.01 0.05 0.03 -0.04 1.79 1.83 1s68A1 LYS 197 HG2 0.01 0.05 -0.03 -0.04 1.46 1.45 1s68A1 LYS 197 HG3 0.01 -0.07 -0.11 -0.04 1.46 1.25 1s68A1 LYS 197 HD2 0.02 0.01 0.01 -0.04 1.69 1.68 1s68A1 LYS 197 HD3 0.01 0.01 -0.00 -0.04 1.68 1.66 1s68A1 LYS 197 HE2 0.01 0.02 -0.02 -0.04 2.99 2.96 1s68A1 LYS 197 HE3 0.01 -0.01 -0.04 -0.04 2.99 2.91 1s68A1 GLY 198 H -0.01 0.05 -0.05 -0.55 8.43 7.88 1s68A1 GLY 198 HA2 -0.01 0.05 0.24 -0.51 4.01 3.79 1s68A1 GLY 198 HA3 -0.00 0.15 0.40 -0.51 4.01 4.05 1s68A1 GLU 199 H 0.01 -0.07 -0.25 -0.55 8.60 7.74 1s68A1 GLU 199 HA 0.01 0.19 0.55 -0.75 4.29 4.29 1s68A1 GLU 199 HB2 0.01 -0.05 0.00 -0.04 2.09 2.01 1s68A1 GLU 199 HB3 0.01 0.02 0.02 -0.04 1.99 2.00 1s68A1 GLU 199 HG2 0.00 0.12 -0.13 -0.04 2.34 2.30 1s68A1 GLU 199 HG3 0.01 -0.12 -0.09 -0.04 2.34 2.10 1s68A1 VAL 200 H 0.02 0.04 0.00 -0.55 8.24 7.75 1s68A1 VAL 200 HA 0.05 0.24 0.77 -0.75 4.13 4.44 1s68A1 VAL 200 HB 0.08 -0.07 0.12 -0.04 2.12 2.21 1s68A1 VAL 200 HG13 0.02 -0.00 -0.18 -0.04 0.97 0.77 1s68A1 VAL 200 HG23 0.04 -0.00 -0.06 -0.04 0.95 0.88 1s68A1 PHE 201 H 0.18 0.12 0.10 -0.55 8.34 8.19 1s68A1 PHE 201 HA -0.01 0.05 0.38 -0.75 4.62 4.29 1s68A1 PHE 201 HB2 -0.05 0.03 0.13 -0.04 3.15 3.22 1s68A1 PHE 201 HB3 -0.04 -0.06 0.14 -0.04 3.06 3.06 1s68A1 PHE 201 HD2 -0.06 -0.03 -0.00 -0.04 7.28 7.15 1s68A1 PHE 201 HE2 -0.13 0.06 0.07 -0.04 7.38 7.34 1s68A1 PHE 201 HZ 0.26 0.01 0.09 -0.04 7.32 7.63 1s68A1 THR 202 H -0.24 0.11 0.18 -0.55 8.28 7.79 1s68A1 THR 202 HA -0.18 0.05 0.66 -0.75 4.39 4.17 1s68A1 THR 202 HB -0.12 -0.03 0.10 -0.04 4.32 4.22 1s68A1 THR 202 HG23 -0.06 0.10 -0.14 -0.04 1.22 1.08 1s68A1 ALA 203 H -0.19 0.59 0.23 -0.55 8.40 8.49 1s68A1 ALA 203 HA -0.30 -0.01 0.54 -0.75 4.34 3.82 1s68A1 ALA 203 HB3 -0.09 0.00 0.05 -0.04 1.41 1.33 1s68A1 GLU 204 H -0.44 0.14 0.25 -0.55 8.60 8.01 1s68A1 GLU 204 HA -2.01 0.05 0.48 -0.75 4.29 2.05 1s68A1 GLU 204 HB2 -1.19 -0.05 0.12 -0.04 2.09 0.93 1s68A1 GLU 204 HB3 -0.40 0.24 0.06 -0.04 1.99 1.84 1s68A1 GLU 204 HG2 -0.32 -0.02 -0.17 -0.04 2.34 1.79 1s68A1 GLU 204 HG3 -0.53 -0.01 0.05 -0.04 2.34 1.81 1s68A1 GLY 205 H -0.22 0.07 -0.15 -0.55 8.43 7.57 1s68A1 GLY 205 HA2 -0.09 0.32 0.37 -0.51 4.01 4.10 1s68A1 GLY 205 HA3 -0.19 0.17 0.96 -0.51 4.01 4.44 1s68A1 TYR 206 H -0.35 0.61 0.32 -0.55 8.29 8.33 1s68A1 TYR 206 HA -0.10 -0.01 0.77 -0.75 4.56 4.47 1s68A1 TYR 206 HB2 -0.05 0.12 -0.12 -0.04 3.06 2.96 1s68A1 TYR 206 HB3 -0.07 -0.02 -0.28 -0.04 2.98 2.57 1s68A1 TYR 206 HD2 -0.06 0.01 -0.35 -0.04 7.15 6.71 1s68A1 TYR 206 HE2 -0.09 0.01 -0.43 -0.04 6.85 6.30 1s68A1 VAL 207 H 0.09 0.73 0.27 -0.55 8.24 8.78 1s68A1 VAL 207 HA -0.07 0.17 1.13 -0.75 4.13 4.59 1s68A1 VAL 207 HB -0.06 0.04 0.09 -0.04 2.12 2.15 1s68A1 VAL 207 HG13 -0.07 0.01 -0.22 -0.04 0.97 0.66 1s68A1 VAL 207 HG23 -0.14 -0.04 -0.15 -0.04 0.95 0.58 1s68A1 LEU 208 H 0.05 0.82 0.38 -0.55 8.37 9.08 1s68A1 LEU 208 HA 0.24 0.30 0.95 -0.75 4.35 5.08 1s68A1 LEU 208 HB2 0.15 -0.02 -0.05 -0.04 1.64 1.69 1s68A1 LEU 208 HB3 0.31 -0.08 0.01 -0.04 1.64 1.85 1s68A1 LEU 208 HG 0.28 0.04 -0.26 -0.04 1.64 1.66 1s68A1 LEU 208 HD13 -0.17 -0.02 -0.22 -0.04 0.93 0.48 1s68A1 LEU 208 HD23 0.45 0.02 -0.23 -0.04 0.89 1.09 1s68A1 LYS 209 H 0.19 0.58 0.35 -0.55 8.42 8.99 1s68A1 LYS 209 HA -0.17 0.11 0.71 -0.75 4.32 4.21 1s68A1 LYS 209 HB2 -0.34 0.16 0.22 -0.04 1.87 1.87 1s68A1 LYS 209 HB3 -0.12 -0.09 -0.15 -0.04 1.79 1.39 1s68A1 LYS 209 HG2 -0.07 0.02 -0.01 -0.04 1.46 1.36 1s68A1 LYS 209 HG3 -0.21 0.19 -0.20 -0.04 1.46 1.19 1s68A1 LYS 209 HD2 -0.18 -0.01 -0.04 -0.04 1.69 1.42 1s68A1 LYS 209 HD3 -0.08 -0.08 -0.12 -0.04 1.68 1.36 1s68A1 LYS 209 HE2 -0.05 -0.04 -0.04 -0.04 2.99 2.82 1s68A1 LYS 209 HE3 -0.09 0.01 -0.01 -0.04 2.99 2.85 1s68A1 PRO 210 HA -1.30 0.07 0.62 -0.51 4.44 3.33 1s68A1 PRO 210 HB2 -0.53 0.14 -0.10 -0.04 2.28 1.75 1s68A1 PRO 210 HB3 -0.76 0.07 0.11 -0.04 2.02 1.40 1s68A1 PRO 210 HG2 -0.71 0.01 0.13 -0.04 2.03 1.42 1s68A1 PRO 210 HG3 -2.05 0.06 0.06 -0.04 2.03 0.06 1s68A1 PRO 210 HD2 -0.66 0.14 0.30 -0.04 3.68 3.42 1s68A1 PRO 210 HD3 -1.07 0.11 0.22 -0.04 3.65 2.86 1s68A1 CYS 211 H -0.27 0.68 0.38 -0.55 8.50 8.75 1s68A1 CYS 211 HA -0.36 0.06 0.47 -0.75 4.58 3.99 1s68A1 CYS 211 HB2 -0.19 0.06 0.13 -0.04 2.97 2.94 1s68A1 CYS 211 HB3 -0.85 -0.16 0.05 -0.04 2.97 1.96 1s68A1 TYR 212 H -0.09 0.16 -0.09 -0.55 8.29 7.72 1s68A1 TYR 212 HA -0.03 0.09 0.87 -0.75 4.56 4.74 1s68A1 TYR 212 HB2 -0.04 -0.01 0.16 -0.04 3.06 3.13 1s68A1 TYR 212 HB3 -0.00 0.10 0.05 -0.04 2.98 3.09 1s68A1 TYR 212 HD2 0.07 0.03 0.07 -0.04 7.15 7.28 1s68A1 TYR 212 HE2 0.17 -0.01 0.02 -0.04 6.85 6.99 1s68A1 PRO 213 HA -0.31 0.05 0.39 -0.51 4.44 4.05 1s68A1 PRO 213 HB2 0.16 -0.02 0.06 -0.04 2.28 2.43 1s68A1 PRO 213 HB3 -0.10 -0.01 0.06 -0.04 2.02 1.93 1s68A1 PRO 213 HG2 0.14 0.17 -0.24 -0.04 2.03 2.05 1s68A1 PRO 213 HG3 -0.06 0.09 -0.01 -0.04 2.03 2.01 1s68A1 PRO 213 HD2 0.12 0.04 0.14 -0.04 3.68 3.93 1s68A1 PRO 213 HD3 -0.06 0.19 0.27 -0.04 3.65 4.01 1s68A1 SER 214 H -0.52 0.25 0.32 -0.55 8.46 7.97 1s68A1 SER 214 HA 0.04 0.13 0.77 -0.75 4.49 4.69 1s68A1 SER 214 HB2 -0.06 -0.01 0.14 -0.04 3.95 3.98 1s68A1 SER 214 HB3 -0.11 0.14 -0.03 -0.04 3.93 3.89 1s68A1 TRP 215 H 0.22 0.26 0.20 -0.55 7.97 8.10 1s68A1 TRP 215 HA -0.06 0.10 1.04 -0.75 4.62 4.93 1s68A1 TRP 215 HB2 -0.04 -0.00 -0.06 -0.04 3.23 3.09 1s68A1 TRP 215 HB3 -0.05 0.10 -0.09 -0.04 3.23 3.15 1s68A1 TRP 215 HD1 -0.05 -0.01 -0.19 -0.04 7.22 6.93 1s68A1 TRP 215 HE1 -0.04 -0.01 -0.14 -0.04 10.20 9.96 1s68A1 TRP 215 HE3 -0.09 0.24 -0.39 -0.04 7.59 7.31 1s68A1 TRP 215 HZ2 -0.23 -0.05 -0.03 -0.04 7.44 7.08 1s68A1 TRP 215 HZ3 -0.15 -0.03 0.02 -0.04 7.13 6.93 1s68A1 TRP 215 HH2 -0.21 -0.03 -0.02 -0.04 7.19 6.88 1s68A1 LEU 216 H 0.19 0.79 0.20 -0.55 8.37 9.00 1s68A1 LEU 216 HA 0.06 0.14 0.59 -0.75 4.35 4.39 1s68A1 LEU 216 HB2 0.12 -0.11 0.08 -0.04 1.64 1.69 1s68A1 LEU 216 HB3 0.07 -0.08 0.10 -0.04 1.64 1.70 1s68A1 LEU 216 HG 0.10 0.11 -0.14 -0.04 1.64 1.67 1s68A1 LEU 216 HD13 0.28 -0.02 -0.05 -0.04 0.93 1.10 1s68A1 LEU 216 HD23 -0.05 0.02 -0.07 -0.04 0.89 0.74 1s68A1 ARG 217 H 0.04 0.18 0.16 -0.55 8.46 8.29 1s68A1 ARG 217 HA 0.04 0.14 0.36 -0.75 4.34 4.12 1s68A1 ARG 217 HB2 0.02 -0.04 0.10 -0.04 1.90 1.94 1s68A1 ARG 217 HB3 0.02 0.04 0.08 -0.04 1.80 1.90 1s68A1 ARG 217 HG2 0.02 -0.00 0.11 -0.04 1.67 1.76 1s68A1 ARG 217 HG3 0.01 0.02 0.07 -0.04 1.67 1.73 1s68A1 ARG 217 HD2 0.01 0.02 0.05 -0.04 3.22 3.27 1s68A1 ARG 217 HD3 0.01 0.03 0.04 -0.04 3.22 3.26 1s68A1 ASN 218 H 0.06 -0.04 -0.44 -0.55 8.53 7.57 1s68A1 ASN 218 HA 0.02 0.23 0.66 -0.75 4.76 4.92 1s68A1 ASN 218 HB2 0.03 0.05 0.13 -0.04 2.88 3.05 1s68A1 ASN 218 HB3 0.04 0.00 0.03 -0.04 2.79 2.81 1s68A1 ASN 218 HD21 0.09 -0.00 -0.03 -0.04 7.03 7.05 1s68A1 ASN 218 HD22 0.05 0.04 -0.01 -0.04 7.74 7.78 1s68A1 GLY 219 H 0.09 0.59 -0.35 -0.55 8.43 8.22 1s68A1 GLY 219 HA2 0.04 0.06 0.26 -0.51 4.01 3.85 1s68A1 GLY 219 HA3 0.03 0.18 0.71 -0.51 4.01 4.42 1s68A1 ASN 220 H 0.12 -0.03 -0.29 -0.55 8.53 7.79 1s68A1 ASN 220 HA 0.13 0.10 0.48 -0.75 4.76 4.72 1s68A1 ASN 220 HB2 0.13 -0.12 0.03 -0.04 2.88 2.88 1s68A1 ASN 220 HB3 0.04 0.12 0.01 -0.04 2.79 2.92 1s68A1 ASN 220 HD21 0.02 0.02 -0.05 -0.04 7.03 6.98 1s68A1 ASN 220 HD22 0.05 0.05 -0.08 -0.04 7.74 7.72 1s68A1 ARG 221 H -0.06 0.15 0.21 -0.55 8.46 8.21 1s68A1 ARG 221 HA -0.67 0.13 0.74 -0.75 4.34 3.79 1s68A1 ARG 221 HB2 -1.14 -0.01 0.10 -0.04 1.90 0.81 1s68A1 ARG 221 HB3 -0.54 0.05 0.06 -0.04 1.80 1.32 1s68A1 ARG 221 HG2 -0.81 0.10 -0.28 -0.04 1.67 0.63 1s68A1 ARG 221 HG3 -2.00 0.04 0.07 -0.04 1.67 -0.26 1s68A1 ARG 221 HD2 -1.17 -0.06 -0.03 -0.04 3.22 1.92 1s68A1 ARG 221 HD3 -0.68 -0.01 -0.14 -0.04 3.22 2.35 1s68A1 VAL 222 H -0.54 0.67 0.32 -0.55 8.24 8.13 1s68A1 VAL 222 HA 0.06 0.01 0.58 -0.75 4.13 4.03 1s68A1 VAL 222 HB -0.35 0.04 0.23 -0.04 2.12 2.00 1s68A1 VAL 222 HG13 -0.06 0.01 -0.07 -0.04 0.97 0.80 1s68A1 VAL 222 HG23 -0.10 -0.02 -0.20 -0.04 0.95 0.58 1s68A1 ALA 223 H 0.03 0.37 0.22 -0.55 8.40 8.48 1s68A1 ALA 223 HA -0.03 0.18 0.68 -0.75 4.34 4.42 1s68A1 ALA 223 HB3 -0.24 0.02 -0.12 -0.04 1.41 1.03 1s68A1 ILE 224 H 0.13 0.88 0.37 -0.55 8.25 9.09 1s68A1 ILE 224 HA -0.03 0.27 1.09 -0.75 4.18 4.76 1s68A1 ILE 224 HB 0.23 0.02 0.04 -0.04 1.89 2.13 1s68A1 ILE 224 HG12 0.24 0.01 -0.21 -0.04 1.49 1.49 1s68A1 ILE 224 HG13 0.36 -0.09 -0.58 -0.04 1.21 0.86 1s68A1 ILE 224 HG23 0.04 -0.02 -0.35 -0.04 0.93 0.56 1s68A1 ILE 224 HD13 0.37 -0.01 -0.14 -0.04 0.88 1.06 1s68A1 LYS 225 H -0.10 0.71 0.32 -0.55 8.42 8.79 1s68A1 LYS 225 HA -0.14 0.21 1.04 -0.75 4.32 4.67 1s68A1 LYS 225 HB2 -0.11 0.02 -0.04 -0.04 1.87 1.70 1s68A1 LYS 225 HB3 -0.10 0.01 -0.05 -0.04 1.79 1.60 1s68A1 LYS 225 HG2 -0.13 0.18 -0.11 -0.04 1.46 1.36 1s68A1 LYS 225 HG3 -0.09 -0.12 -0.02 -0.04 1.46 1.19 1s68A1 LYS 225 HD2 -0.06 0.01 -0.09 -0.04 1.69 1.51 1s68A1 LYS 225 HD3 -0.08 0.01 -0.13 -0.04 1.68 1.44 1s68A1 LYS 225 HE2 -0.13 -0.02 -0.26 -0.04 2.99 2.53 1s68A1 LYS 225 HE3 -0.06 -0.06 -0.06 -0.04 2.99 2.76 1s68A1 CYS 226 H -0.40 0.91 0.32 -0.55 8.50 8.78 1s68A1 CYS 226 HA -0.33 -0.00 0.97 -0.75 4.58 4.47 1s68A1 CYS 226 HB2 -1.56 -0.00 0.21 -0.04 2.97 1.57 1s68A1 CYS 226 HB3 -0.74 0.04 0.08 -0.04 2.97 2.30 1s68A1 LYS 227 H -0.04 0.09 0.09 -0.55 8.42 8.01 1s68A1 LYS 227 HA -0.16 0.33 1.07 -0.75 4.32 4.81 1s68A1 LYS 227 HB2 0.05 -0.09 0.02 -0.04 1.87 1.81 1s68A1 LYS 227 HB3 -0.04 0.13 0.14 -0.04 1.79 1.99 1s68A1 LYS 227 HG2 -0.13 0.07 -0.21 -0.04 1.46 1.15 1s68A1 LYS 227 HG3 -0.07 -0.11 -0.21 -0.04 1.46 1.03 1s68A1 LYS 227 HD2 -0.04 0.07 -0.04 -0.04 1.69 1.63 1s68A1 LYS 227 HD3 -0.05 -0.03 -0.11 -0.04 1.68 1.46 1s68A1 LYS 227 HE2 0.01 -0.05 -0.05 -0.04 2.99 2.86 1s68A1 LYS 227 HE3 0.06 0.01 -0.04 -0.04 2.99 2.98 1s68A1 ASN 228 H -0.06 0.43 0.24 -0.55 8.53 8.59 1s68A1 ASN 228 HA 0.01 0.17 0.94 -0.75 4.76 5.12 1s68A1 ASN 228 HB2 0.00 -0.16 0.02 -0.04 2.88 2.71 1s68A1 ASN 228 HB3 -0.04 -0.00 -0.40 -0.04 2.79 2.31 1s68A1 ASN 228 HD21 -0.11 0.34 0.02 -0.04 7.03 7.23 1s68A1 ASN 228 HD22 -0.10 0.22 -0.03 -0.04 7.74 7.79 1s68A1 SER 229 H 0.03 0.17 0.16 -0.55 8.46 8.27 1s68A1 SER 229 HA 0.04 0.13 0.48 -0.75 4.49 4.38 1s68A1 SER 229 HB2 0.01 -0.00 0.07 -0.04 3.95 3.99 1s68A1 SER 229 HB3 0.00 0.06 0.06 -0.04 3.93 4.02 1s68A1 LYS 230 H 0.02 0.03 -0.12 -0.55 8.42 7.80 1s68A1 LYS 230 HA 0.00 0.11 0.30 -0.75 4.32 3.98 1s68A1 LYS 230 HB2 0.00 -0.01 0.07 -0.04 1.87 1.89 1s68A1 LYS 230 HB3 0.02 -0.03 0.01 -0.04 1.79 1.75 1s68A1 LYS 230 HG2 0.00 0.04 -0.30 -0.04 1.46 1.17 1s68A1 LYS 230 HG3 -0.01 0.02 0.02 -0.04 1.46 1.44 1s68A1 LYS 230 HD2 -0.01 -0.01 -0.01 -0.04 1.69 1.63 1s68A1 LYS 230 HD3 -0.01 0.01 -0.03 -0.04 1.68 1.61 1s68A1 LYS 230 HE2 -0.02 -0.02 -0.03 -0.04 2.99 2.87 1s68A1 LYS 230 HE3 -0.01 0.01 -0.02 -0.04 2.99 2.93 1s68A1 PHE 231 H 0.15 0.16 -0.50 -0.55 8.34 7.59 1s68A1 PHE 231 HA -0.08 0.08 0.39 -0.75 4.62 4.26 1s68A1 PHE 231 HB2 -0.10 0.04 0.08 -0.04 3.15 3.13 1s68A1 PHE 231 HB3 -0.08 0.07 0.04 -0.04 3.06 3.06 1s68A1 PHE 231 HD2 -0.20 0.05 -0.14 -0.04 7.28 6.94 1s68A1 PHE 231 HE2 -0.58 0.04 0.03 -0.04 7.38 6.83 1s68A1 PHE 231 HZ 0.19 -0.06 0.06 -0.04 7.32 7.47 1s68A1 SER 232 H 0.04 0.36 -0.34 -0.55 8.46 7.98 1s68A1 SER 232 HA -0.07 0.05 0.46 -0.75 4.49 4.18 1s68A1 SER 232 HB2 0.00 0.10 0.19 -0.04 3.95 4.21 1s68A1 SER 232 HB3 0.00 -0.04 0.18 -0.04 3.93 4.03 1s68A1 GLU 233 H -0.21 0.55 -0.36 -0.55 8.60 8.04 1s68A1 GLU 233 HA -0.06 0.14 0.56 -0.75 4.29 4.18 1s68A1 GLU 233 HB2 -0.08 0.09 -0.02 -0.04 2.09 2.04 1s68A1 GLU 233 HB3 -0.05 -0.06 0.04 -0.04 1.99 1.88 1s68A1 GLU 233 HG2 -0.03 0.04 -0.09 -0.04 2.34 2.21 1s68A1 GLU 233 HG3 -0.04 -0.02 -0.69 -0.04 2.34 1.54