============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 26 rings ring int. center anis. iso. PHE 7 1.000 7.771 -70.499 313.504 -99.200 -91.000 HIS 18 0.900 11.575 -71.657 325.097 -99.200 -91.000 TRP 22 1.040 14.994 -65.965 313.426 -99.200 -91.000 TRP6 22 1.020 16.233 -67.241 315.029 -99.200 -91.000 HIS 29 0.900 13.410 -55.176 304.385 -99.200 -91.000 TYR 33 0.840 17.390 -63.038 310.214 -99.200 -91.000 TRP 37 1.040 17.628 -64.765 326.610 -99.200 -91.000 TRP6 37 1.020 18.988 -65.051 324.658 -99.200 -91.000 TRP 46 1.040 18.015 -56.953 328.811 -99.200 -91.000 TRP6 46 1.020 16.831 -57.059 326.734 -99.200 -91.000 HIS 54 0.900 24.236 -69.291 308.544 -99.200 -91.000 TYR 58 0.840 20.277 -68.314 320.586 -99.200 -91.000 TYR 69 0.840 13.679 -67.646 331.442 -99.200 -91.000 TYR 79 0.840 26.797 -52.704 306.134 -99.200 -91.000 HIS 81 0.900 15.259 -48.605 305.869 -99.200 -91.000 PHE 87 1.000 10.581 -64.095 321.310 -99.200 -91.000 PHE 89 1.000 10.938 -68.193 326.154 -99.200 -91.000 PHE 110 1.000 8.871 -85.622 328.200 -99.200 -91.000 PHE 128 1.000 26.837 -89.257 343.985 -99.200 -91.000 TRP 132 1.040 29.444 -85.534 329.695 -99.200 -91.000 TRP6 132 1.020 29.044 -84.615 331.874 -99.200 -91.000 PHE 142 1.000 28.330 -81.675 326.767 -99.200 -91.000 TYR 146 0.840 21.677 -82.763 341.093 -99.200 -91.000 TYR 157 0.840 18.240 -75.854 335.890 -99.200 -91.000 TYR 178 0.840 20.990 -87.858 345.676 -99.200 -91.000 TYR 183 0.840 19.141 -85.615 329.917 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ha1A9 SER 1 HA 0.04 -0.06 0.14 -0.75 4.49 3.85 2ha1A9 SER 1 HB2 0.17 0.05 -0.03 -0.04 3.95 4.09 2ha1A9 SER 1 HB3 0.02 -0.18 0.15 -0.04 3.93 3.88 2ha1A9 GLY 2 H 0.02 0.09 0.09 -0.55 8.43 8.09 2ha1A9 GLY 2 HA2 0.03 0.22 0.98 -0.51 4.01 4.72 2ha1A9 GLY 2 HA3 0.02 -0.03 0.31 -0.51 4.01 3.79 2ha1A9 PRO 3 HA 0.06 0.00 0.27 -0.51 4.44 4.26 2ha1A9 PRO 3 HB2 0.06 0.05 0.04 -0.04 2.28 2.38 2ha1A9 PRO 3 HB3 0.07 -0.02 0.20 -0.04 2.02 2.22 2ha1A9 PRO 3 HG2 0.04 -0.01 0.13 -0.04 2.03 2.16 2ha1A9 PRO 3 HG3 0.04 0.05 0.19 -0.04 2.03 2.28 2ha1A9 PRO 3 HD2 0.03 0.05 0.28 -0.04 3.68 4.00 2ha1A9 PRO 3 HD3 0.04 0.20 0.25 -0.04 3.65 4.09 2ha1A9 VAL 4 H 0.08 0.01 0.07 -0.55 8.24 7.86 2ha1A9 VAL 4 HA 0.09 0.14 0.57 -0.75 4.13 4.18 2ha1A9 VAL 4 HB 0.08 -0.05 -0.05 -0.04 2.12 2.06 2ha1A9 VAL 4 HG13 0.16 0.01 0.11 -0.04 0.97 1.22 2ha1A9 VAL 4 HG23 0.12 -0.02 -0.08 -0.04 0.95 0.93 2ha1A9 GLU 5 H 0.08 0.58 0.28 -0.55 8.60 9.00 2ha1A9 GLU 5 HA 0.05 0.16 0.92 -0.75 4.29 4.67 2ha1A9 GLU 5 HB2 0.07 -0.01 0.12 -0.04 2.09 2.23 2ha1A9 GLU 5 HB3 0.11 -0.01 -0.03 -0.04 1.99 2.01 2ha1A9 GLU 5 HG2 0.07 0.05 -0.11 -0.04 2.34 2.30 2ha1A9 GLU 5 HG3 0.07 0.02 -0.16 -0.04 2.34 2.23 2ha1A9 VAL 6 H -0.01 0.26 0.19 -0.55 8.24 8.14 2ha1A9 VAL 6 HA -0.46 0.24 1.03 -0.75 4.13 4.20 2ha1A9 VAL 6 HB -0.19 -0.02 -0.17 -0.04 2.12 1.70 2ha1A9 VAL 6 HG13 -0.06 -0.01 -0.09 -0.04 0.97 0.78 2ha1A9 VAL 6 HG23 -0.68 0.06 -0.12 -0.04 0.95 0.16 2ha1A9 PHE 7 H -0.85 0.57 0.27 -0.55 8.34 7.78 2ha1A9 PHE 7 HA -0.03 0.11 0.67 -0.75 4.62 4.62 2ha1A9 PHE 7 HB2 -0.04 0.02 0.02 -0.04 3.15 3.11 2ha1A9 PHE 7 HB3 -0.02 0.06 -0.11 -0.04 3.06 2.95 2ha1A9 PHE 7 HD2 -0.06 0.00 -0.47 -0.04 7.28 6.71 2ha1A9 PHE 7 HE2 -0.10 -0.01 -0.20 -0.04 7.38 7.04 2ha1A9 PHE 7 HZ -0.14 0.03 -0.18 -0.04 7.32 6.99 2ha1A9 ILE 8 H 0.18 0.15 0.16 -0.55 8.25 8.18 2ha1A9 ILE 8 HA 0.02 0.19 0.94 -0.75 4.18 4.58 2ha1A9 ILE 8 HB 0.07 -0.06 0.13 -0.04 1.89 2.00 2ha1A9 ILE 8 HG12 0.04 0.09 -0.09 -0.04 1.49 1.48 2ha1A9 ILE 8 HG13 0.09 -0.11 -0.13 -0.04 1.21 1.01 2ha1A9 ILE 8 HG23 0.01 0.02 -0.03 -0.04 0.93 0.89 2ha1A9 ILE 8 HD13 0.19 0.00 0.02 -0.04 0.88 1.06 2ha1A9 THR 9 H -0.01 0.30 0.14 -0.55 8.28 8.16 2ha1A9 THR 9 HA -0.03 0.32 0.79 -0.75 4.39 4.71 2ha1A9 THR 9 HB -0.06 -0.05 0.02 -0.04 4.32 4.18 2ha1A9 THR 9 HG23 -0.07 -0.03 -0.46 -0.04 1.22 0.62 2ha1A9 GLU 10 H -0.05 0.21 0.05 -0.55 8.60 8.27 2ha1A9 GLU 10 HA -0.05 -0.04 0.31 -0.75 4.29 3.75 2ha1A9 GLU 10 HB2 -0.06 -0.05 -0.02 -0.04 2.09 1.93 2ha1A9 GLU 10 HB3 -0.07 0.14 -0.10 -0.04 1.99 1.91 2ha1A9 GLU 10 HG2 -0.06 0.04 0.21 -0.04 2.34 2.50 2ha1A9 GLU 10 HG3 -0.04 -0.04 0.10 -0.04 2.34 2.32 2ha1A9 THR 11 H -0.06 -0.01 -0.97 -0.55 8.28 6.69 2ha1A9 THR 11 HA -0.12 0.20 0.89 -0.75 4.39 4.61 2ha1A9 THR 11 HB -0.09 -0.07 0.13 -0.04 4.32 4.25 2ha1A9 THR 11 HG23 -0.33 0.06 0.03 -0.04 1.22 0.95 2ha1A9 PRO 12 HA -0.04 -0.04 0.34 -0.51 4.44 4.19 2ha1A9 PRO 12 HB2 -0.15 0.18 -0.04 -0.04 2.28 2.24 2ha1A9 PRO 12 HB3 -0.05 -0.07 0.06 -0.04 2.02 1.93 2ha1A9 PRO 12 HG2 -0.22 0.15 0.02 -0.04 2.03 1.94 2ha1A9 PRO 12 HG3 -0.07 0.00 0.01 -0.04 2.03 1.93 2ha1A9 PRO 12 HD2 -0.11 0.29 -0.04 -0.04 3.68 3.77 2ha1A9 PRO 12 HD3 -0.06 -0.07 -0.36 -0.04 3.65 3.11 2ha1A9 SER 13 H -0.13 0.06 -0.38 -0.55 8.46 7.47 2ha1A9 SER 13 HA -0.01 -0.06 0.26 -0.75 4.49 3.93 2ha1A9 SER 13 HB2 -0.14 0.20 -0.41 -0.04 3.95 3.56 2ha1A9 SER 13 HB3 -0.09 -0.10 -0.36 -0.04 3.93 3.35 2ha1A9 GLN 14 H 0.01 0.08 0.18 -0.55 8.47 8.19 2ha1A9 GLN 14 HA -0.16 0.21 0.94 -0.75 4.36 4.59 2ha1A9 GLN 14 HB2 -0.03 0.04 0.15 -0.04 2.15 2.26 2ha1A9 GLN 14 HB3 -0.09 -0.16 0.08 -0.04 2.02 1.82 2ha1A9 GLN 14 HG2 -0.15 -0.07 0.05 -0.04 2.40 2.20 2ha1A9 GLN 14 HG3 -0.15 -0.02 -0.27 -0.04 2.39 1.90 2ha1A9 GLN 14 HE21 -0.12 -0.15 -0.05 -0.04 6.97 6.61 2ha1A9 GLN 14 HE22 -0.13 0.22 -0.05 -0.04 7.69 7.69 2ha1A9 PRO 15 HA -0.13 0.04 0.20 -0.51 4.44 4.03 2ha1A9 PRO 15 HB2 -0.27 0.04 -0.08 -0.04 2.28 1.93 2ha1A9 PRO 15 HB3 -0.12 0.05 0.01 -0.04 2.02 1.92 2ha1A9 PRO 15 HG2 -0.17 -0.21 0.11 -0.04 2.03 1.73 2ha1A9 PRO 15 HG3 -0.15 0.11 0.05 -0.04 2.03 2.00 2ha1A9 PRO 15 HD2 -0.15 0.01 0.21 -0.04 3.68 3.71 2ha1A9 PRO 15 HD3 -0.16 0.29 0.22 -0.04 3.65 3.96 2ha1A9 ASN 16 H -0.22 0.05 0.05 -0.55 8.53 7.86 2ha1A9 ASN 16 HA -0.34 0.50 0.72 -0.75 4.76 4.89 2ha1A9 ASN 16 HB2 -0.65 0.03 -0.09 -0.04 2.88 2.13 2ha1A9 ASN 16 HB3 -0.07 -0.05 -0.07 -0.04 2.79 2.57 2ha1A9 ASN 16 HD21 0.31 0.02 -0.14 -0.04 7.03 7.18 2ha1A9 ASN 16 HD22 0.32 0.00 0.00 -0.04 7.74 8.03 2ha1A9 SER 17 H -0.11 -0.01 -0.02 -0.55 8.46 7.77 2ha1A9 SER 17 HA -0.07 0.33 1.04 -0.75 4.49 5.03 2ha1A9 SER 17 HB2 -0.07 -0.11 -0.09 -0.04 3.95 3.63 2ha1A9 SER 17 HB3 -0.10 -0.01 0.00 -0.04 3.93 3.78 2ha1A9 HIS 18 H -0.09 0.73 0.19 -0.55 8.41 8.70 2ha1A9 HIS 18 HA -0.14 0.14 0.61 -0.75 4.63 4.49 2ha1A9 HIS 18 HB2 -0.03 0.06 -0.41 -0.04 3.26 2.84 2ha1A9 HIS 18 HB3 -0.20 -0.09 -0.05 -0.04 3.20 2.81 2ha1A9 HIS 18 HD2 -0.00 -0.03 0.04 -0.04 6.97 6.93 2ha1A9 HIS 18 HE1 -1.01 -0.08 -0.16 -0.04 7.75 6.46 2ha1A9 PRO 19 HA -0.21 -0.03 0.56 -0.51 4.44 4.25 2ha1A9 PRO 19 HB2 -0.19 0.06 0.02 -0.04 2.28 2.12 2ha1A9 PRO 19 HB3 -0.19 0.17 0.25 -0.04 2.02 2.21 2ha1A9 PRO 19 HG2 -0.26 0.06 0.04 -0.04 2.03 1.83 2ha1A9 PRO 19 HG3 -0.19 0.05 0.01 -0.04 2.03 1.86 2ha1A9 PRO 19 HD2 -0.49 0.09 0.17 -0.04 3.68 3.41 2ha1A9 PRO 19 HD3 -0.23 0.13 0.03 -0.04 3.65 3.54 2ha1A9 ILE 20 H -0.07 0.25 0.07 -0.55 8.25 7.94 2ha1A9 ILE 20 HA -0.20 0.22 0.85 -0.75 4.18 4.30 2ha1A9 ILE 20 HB -0.16 0.01 -0.02 -0.04 1.89 1.68 2ha1A9 ILE 20 HG12 0.28 -0.10 -0.16 -0.04 1.49 1.47 2ha1A9 ILE 20 HG13 0.46 0.01 -0.52 -0.04 1.21 1.12 2ha1A9 ILE 20 HG23 -0.15 0.03 -0.39 -0.04 0.93 0.38 2ha1A9 ILE 20 HD13 0.07 0.00 -0.24 -0.04 0.88 0.67 2ha1A9 GLN 21 H -0.19 0.33 0.24 -0.55 8.47 8.31 2ha1A9 GLN 21 HA -0.47 0.12 0.89 -0.75 4.36 4.14 2ha1A9 GLN 21 HB2 -0.23 -0.02 -0.00 -0.04 2.15 1.86 2ha1A9 GLN 21 HB3 -0.34 0.09 0.08 -0.04 2.02 1.81 2ha1A9 GLN 21 HG2 -0.25 0.07 0.04 -0.04 2.40 2.22 2ha1A9 GLN 21 HG3 -0.13 -0.11 -0.79 -0.04 2.39 1.32 2ha1A9 GLN 21 HE21 -0.11 0.05 -0.09 -0.04 6.97 6.77 2ha1A9 GLN 21 HE22 -0.06 -0.06 -0.11 -0.04 7.69 7.42 2ha1A9 TRP 22 H -1.11 0.66 0.31 -0.55 7.97 7.27 2ha1A9 TRP 22 HA -0.58 0.15 1.07 -0.75 4.62 4.51 2ha1A9 TRP 22 HB2 -0.23 0.07 -0.01 -0.04 3.23 3.02 2ha1A9 TRP 22 HB3 -0.30 -0.08 -0.21 -0.04 3.23 2.60 2ha1A9 TRP 22 HD1 -0.52 0.01 -0.36 -0.04 7.22 6.31 2ha1A9 TRP 22 HE1 -0.99 0.18 -0.10 -0.04 10.20 9.25 2ha1A9 TRP 22 HE3 -0.22 -0.08 -0.47 -0.04 7.59 6.78 2ha1A9 TRP 22 HZ2 -0.07 0.14 -0.38 -0.04 7.44 7.09 2ha1A9 TRP 22 HZ3 0.01 -0.14 -0.24 -0.04 7.13 6.72 2ha1A9 TRP 22 HH2 0.11 0.11 -0.83 -0.04 7.19 6.54 2ha1A9 ASN 23 H -0.03 1.13 0.46 -0.55 8.53 9.55 2ha1A9 ASN 23 HA -0.12 0.20 0.97 -0.75 4.76 5.05 2ha1A9 ASN 23 HB2 0.07 -0.07 0.03 -0.04 2.88 2.86 2ha1A9 ASN 23 HB3 0.04 0.05 0.07 -0.04 2.79 2.91 2ha1A9 ASN 23 HD21 0.24 -0.03 -0.10 -0.04 7.03 7.10 2ha1A9 ASN 23 HD22 0.35 -0.02 -0.13 -0.04 7.74 7.90 2ha1A9 ALA 24 H 0.04 0.23 0.20 -0.55 8.40 8.32 2ha1A9 ALA 24 HA 0.14 0.10 0.88 -0.75 4.34 4.71 2ha1A9 ALA 24 HB3 0.29 0.02 -0.02 -0.04 1.41 1.66 2ha1A9 PRO 25 HA 0.05 0.02 0.34 -0.51 4.44 4.33 2ha1A9 PRO 25 HB2 0.09 0.09 -0.00 -0.04 2.28 2.42 2ha1A9 PRO 25 HB3 0.00 -0.03 0.16 -0.04 2.02 2.10 2ha1A9 PRO 25 HG2 0.10 0.00 0.04 -0.04 2.03 2.12 2ha1A9 PRO 25 HG3 0.00 0.07 0.08 -0.04 2.03 2.13 2ha1A9 PRO 25 HD2 0.20 0.11 0.16 -0.04 3.68 4.10 2ha1A9 PRO 25 HD3 0.13 0.17 0.20 -0.04 3.65 4.10 2ha1A9 GLN 26 H 0.04 0.03 0.19 -0.55 8.47 8.17 2ha1A9 GLN 26 HA 0.05 0.18 0.65 -0.75 4.36 4.48 2ha1A9 GLN 26 HB2 0.03 -0.05 0.19 -0.04 2.15 2.27 2ha1A9 GLN 26 HB3 0.03 -0.03 0.02 -0.04 2.02 2.00 2ha1A9 GLN 26 HG2 0.03 0.02 0.07 -0.04 2.40 2.48 2ha1A9 GLN 26 HG3 0.02 0.02 0.03 -0.04 2.39 2.43 2ha1A9 GLN 26 HE21 0.02 -0.00 0.04 -0.04 6.97 6.98 2ha1A9 GLN 26 HE22 0.01 -0.02 0.01 -0.04 7.69 7.65 2ha1A9 PRO 27 HA 0.05 0.08 0.41 -0.51 4.44 4.47 2ha1A9 PRO 27 HB2 0.09 -0.00 -0.05 -0.04 2.28 2.28 2ha1A9 PRO 27 HB3 0.05 0.05 0.08 -0.04 2.02 2.16 2ha1A9 PRO 27 HG2 0.04 0.06 0.08 -0.04 2.03 2.16 2ha1A9 PRO 27 HG3 0.03 0.06 0.08 -0.04 2.03 2.17 2ha1A9 PRO 27 HD2 0.04 0.03 0.18 -0.04 3.68 3.90 2ha1A9 PRO 27 HD3 0.03 0.09 0.26 -0.04 3.65 3.99 2ha1A9 SER 28 H 0.04 0.11 0.10 -0.55 8.46 8.17 2ha1A9 SER 28 HA 0.05 0.23 0.34 -0.75 4.49 4.36 2ha1A9 SER 28 HB2 0.00 0.04 0.14 -0.04 3.95 4.09 2ha1A9 SER 28 HB3 0.02 0.00 0.14 -0.04 3.93 4.05 2ha1A9 HIS 29 H 0.15 1.22 -0.71 -0.55 8.41 8.53 2ha1A9 HIS 29 HA -0.01 -0.01 0.31 -0.75 4.63 4.17 2ha1A9 HIS 29 HB2 0.03 -0.08 -0.01 -0.04 3.26 3.16 2ha1A9 HIS 29 HB3 0.04 0.05 0.04 -0.04 3.20 3.28 2ha1A9 HIS 29 HD2 0.04 0.04 -0.28 -0.04 6.97 6.72 2ha1A9 HIS 29 HE1 0.12 -0.01 -0.01 -0.04 7.75 7.81 2ha1A9 ILE 30 H 0.12 0.21 -0.11 -0.55 8.25 7.91 2ha1A9 ILE 30 HA -0.14 0.11 0.74 -0.75 4.18 4.13 2ha1A9 ILE 30 HB 0.16 0.04 -0.01 -0.04 1.89 2.04 2ha1A9 ILE 30 HG12 0.14 0.05 -0.24 -0.04 1.49 1.40 2ha1A9 ILE 30 HG13 0.40 -0.12 -0.25 -0.04 1.21 1.21 2ha1A9 ILE 30 HG23 -0.29 0.01 -0.27 -0.04 0.93 0.33 2ha1A9 ILE 30 HD13 0.25 0.01 -0.05 -0.04 0.88 1.04 2ha1A9 SER 31 H -0.23 0.43 0.22 -0.55 8.46 8.33 2ha1A9 SER 31 HA -0.13 0.19 0.91 -0.75 4.49 4.70 2ha1A9 SER 31 HB2 -0.21 -0.05 0.23 -0.04 3.95 3.87 2ha1A9 SER 31 HB3 -0.17 -0.04 0.05 -0.04 3.93 3.74 2ha1A9 LYS 32 H -0.24 0.27 0.23 -0.55 8.42 8.12 2ha1A9 LYS 32 HA -0.17 0.10 0.70 -0.75 4.32 4.20 2ha1A9 LYS 32 HB2 -0.13 -0.05 0.08 -0.04 1.87 1.73 2ha1A9 LYS 32 HB3 -0.08 0.05 -0.03 -0.04 1.79 1.69 2ha1A9 LYS 32 HG2 -0.05 -0.01 -0.04 -0.04 1.46 1.33 2ha1A9 LYS 32 HG3 -0.11 -0.06 -0.03 -0.04 1.46 1.22 2ha1A9 LYS 32 HD2 -0.02 0.03 -0.05 -0.04 1.69 1.60 2ha1A9 LYS 32 HD3 -0.01 -0.01 -0.04 -0.04 1.68 1.58 2ha1A9 LYS 32 HE2 -0.09 -0.04 -0.07 -0.04 2.99 2.75 2ha1A9 LYS 32 HE3 -0.06 0.01 -0.05 -0.04 2.99 2.85 2ha1A9 TYR 33 H 0.01 0.47 0.22 -0.55 8.29 8.44 2ha1A9 TYR 33 HA -0.10 0.18 1.04 -0.75 4.56 4.93 2ha1A9 TYR 33 HB2 0.05 0.14 0.09 -0.04 3.06 3.30 2ha1A9 TYR 33 HB3 -0.40 -0.05 -0.10 -0.04 2.98 2.38 2ha1A9 TYR 33 HD2 0.09 0.07 -0.11 -0.04 7.15 7.16 2ha1A9 TYR 33 HE2 0.14 0.10 -0.05 -0.04 6.85 7.01 2ha1A9 ILE 34 H -0.07 0.89 0.39 -0.55 8.25 8.91 2ha1A9 ILE 34 HA -0.12 0.15 1.19 -0.75 4.18 4.65 2ha1A9 ILE 34 HB -0.08 -0.02 0.16 -0.04 1.89 1.90 2ha1A9 ILE 34 HG12 -0.07 -0.01 -0.07 -0.04 1.49 1.30 2ha1A9 ILE 34 HG13 -0.07 -0.07 -0.31 -0.04 1.21 0.72 2ha1A9 ILE 34 HG23 -0.14 -0.00 -0.07 -0.04 0.93 0.68 2ha1A9 ILE 34 HD13 -0.07 -0.01 -0.09 -0.04 0.88 0.67 2ha1A9 LEU 35 H -0.18 0.53 0.27 -0.55 8.37 8.44 2ha1A9 LEU 35 HA -0.05 0.33 1.17 -0.75 4.35 5.05 2ha1A9 LEU 35 HB2 -0.32 -0.03 -0.02 -0.04 1.64 1.23 2ha1A9 LEU 35 HB3 0.12 -0.00 -0.14 -0.04 1.64 1.58 2ha1A9 LEU 35 HG -0.58 0.01 -0.40 -0.04 1.64 0.63 2ha1A9 LEU 35 HD13 -0.92 -0.01 -0.26 -0.04 0.93 -0.29 2ha1A9 LEU 35 HD23 0.04 0.05 -0.20 -0.04 0.89 0.75 2ha1A9 ARG 36 H 0.11 0.68 0.39 -0.55 8.46 9.09 2ha1A9 ARG 36 HA -0.57 0.19 1.13 -0.75 4.34 4.32 2ha1A9 ARG 36 HB2 -0.70 0.08 0.04 -0.04 1.90 1.28 2ha1A9 ARG 36 HB3 -0.50 -0.07 0.00 -0.04 1.80 1.20 2ha1A9 ARG 36 HG2 0.05 0.13 0.19 -0.04 1.67 2.00 2ha1A9 ARG 36 HG3 0.33 -0.01 -0.01 -0.04 1.67 1.93 2ha1A9 ARG 36 HD2 -0.12 -0.03 -0.16 -0.04 3.22 2.88 2ha1A9 ARG 36 HD3 0.05 -0.02 -0.11 -0.04 3.22 3.10 2ha1A9 TRP 37 H -0.75 0.62 0.34 -0.55 7.97 7.64 2ha1A9 TRP 37 HA 0.21 0.32 1.02 -0.75 4.62 5.42 2ha1A9 TRP 37 HB2 0.20 -0.02 -0.10 -0.04 3.23 3.27 2ha1A9 TRP 37 HB3 0.19 -0.04 -0.22 -0.04 3.23 3.12 2ha1A9 TRP 37 HD1 0.12 -0.02 -0.35 -0.04 7.22 6.93 2ha1A9 TRP 37 HE1 0.05 0.03 -0.10 -0.04 10.20 10.14 2ha1A9 TRP 37 HE3 -0.01 -0.07 -0.53 -0.04 7.59 6.93 2ha1A9 TRP 37 HZ2 0.09 0.01 -0.08 -0.04 7.44 7.42 2ha1A9 TRP 37 HZ3 -0.50 0.01 -0.22 -0.04 7.13 6.39 2ha1A9 TRP 37 HH2 -0.08 0.01 -0.15 -0.04 7.19 6.93 2ha1A9 ARG 38 H 0.34 0.59 0.31 -0.55 8.46 9.15 2ha1A9 ARG 38 HA 0.36 0.08 0.67 -0.75 4.34 4.70 2ha1A9 ARG 38 HB2 0.07 0.10 0.12 -0.04 1.90 2.15 2ha1A9 ARG 38 HB3 0.17 0.01 -0.27 -0.04 1.80 1.67 2ha1A9 ARG 38 HG2 -0.23 -0.02 0.01 -0.04 1.67 1.39 2ha1A9 ARG 38 HG3 -0.12 -0.06 -0.35 -0.04 1.67 1.10 2ha1A9 ARG 38 HD2 -0.36 0.15 0.04 -0.04 3.22 3.01 2ha1A9 ARG 38 HD3 -0.62 0.01 -0.10 -0.04 3.22 2.47 2ha1A9 PRO 39 HA -0.22 0.12 0.61 -0.51 4.44 4.44 2ha1A9 PRO 39 HB2 -0.10 0.03 0.01 -0.04 2.28 2.18 2ha1A9 PRO 39 HB3 -0.16 0.04 0.07 -0.04 2.02 1.93 2ha1A9 PRO 39 HG2 0.10 -0.00 0.16 -0.04 2.03 2.24 2ha1A9 PRO 39 HG3 0.27 0.07 0.09 -0.04 2.03 2.42 2ha1A9 PRO 39 HD2 0.21 0.14 0.29 -0.04 3.68 4.29 2ha1A9 PRO 39 HD3 0.46 0.14 0.16 -0.04 3.65 4.37 2ha1A9 LYS 40 H -0.23 0.33 0.41 -0.55 8.42 8.38 2ha1A9 LYS 40 HA -0.13 -0.01 0.37 -0.75 4.32 3.80 2ha1A9 LYS 40 HB2 -0.17 -0.02 0.09 -0.04 1.87 1.73 2ha1A9 LYS 40 HB3 -0.16 -0.00 0.25 -0.04 1.79 1.83 2ha1A9 LYS 40 HG2 -0.11 0.01 -0.07 -0.04 1.46 1.26 2ha1A9 LYS 40 HG3 -0.12 -0.01 0.01 -0.04 1.46 1.31 2ha1A9 LYS 40 HD2 -0.11 -0.01 -0.02 -0.04 1.69 1.51 2ha1A9 LYS 40 HD3 -0.10 -0.00 0.01 -0.04 1.68 1.55 2ha1A9 LYS 40 HE2 -0.07 -0.01 -0.03 -0.04 2.99 2.84 2ha1A9 LYS 40 HE3 -0.07 -0.00 -0.04 -0.04 2.99 2.83 2ha1A9 ASN 41 H -0.10 0.07 0.59 -0.55 8.53 8.55 2ha1A9 ASN 41 HA -0.07 0.05 0.59 -0.75 4.76 4.58 2ha1A9 ASN 41 HB2 -0.05 0.06 -0.02 -0.04 2.88 2.82 2ha1A9 ASN 41 HB3 -0.05 -0.08 0.10 -0.04 2.79 2.72 2ha1A9 ASN 41 HD21 -0.07 -0.13 0.28 -0.04 7.03 7.06 2ha1A9 ASN 41 HD22 -0.10 -0.12 0.09 -0.04 7.74 7.57 2ha1A9 SER 42 H -0.09 0.22 0.33 -0.55 8.46 8.38 2ha1A9 SER 42 HA -0.07 0.12 0.64 -0.75 4.49 4.43 2ha1A9 SER 42 HB2 -0.03 -0.09 0.16 -0.04 3.95 3.94 2ha1A9 SER 42 HB3 -0.03 0.13 -0.20 -0.04 3.93 3.79 2ha1A9 VAL 43 H -0.09 0.17 0.10 -0.55 8.24 7.87 2ha1A9 VAL 43 HA -0.29 0.26 0.80 -0.75 4.13 4.14 2ha1A9 VAL 43 HB -0.18 0.04 0.14 -0.04 2.12 2.08 2ha1A9 VAL 43 HG13 -0.15 0.03 -0.23 -0.04 0.97 0.58 2ha1A9 VAL 43 HG23 -0.08 -0.01 -0.02 -0.04 0.95 0.80 2ha1A9 GLY 44 H -0.06 0.03 -0.18 -0.55 8.43 7.68 2ha1A9 GLY 44 HA2 0.00 0.18 0.73 -0.51 4.01 4.41 2ha1A9 GLY 44 HA3 0.01 -0.03 0.34 -0.51 4.01 3.82 2ha1A9 ARG 45 H 0.07 0.07 0.12 -0.55 8.46 8.17 2ha1A9 ARG 45 HA 0.32 0.22 0.91 -0.75 4.34 5.04 2ha1A9 ARG 45 HB2 0.09 -0.03 0.06 -0.04 1.90 1.98 2ha1A9 ARG 45 HB3 0.09 0.07 0.06 -0.04 1.80 1.98 2ha1A9 ARG 45 HG2 0.08 0.10 -0.08 -0.04 1.67 1.72 2ha1A9 ARG 45 HG3 0.06 -0.11 -0.22 -0.04 1.67 1.36 2ha1A9 ARG 45 HD2 0.03 -0.01 -0.03 -0.04 3.22 3.17 2ha1A9 ARG 45 HD3 0.04 -0.01 -0.01 -0.04 3.22 3.20 2ha1A9 TRP 46 H 0.21 0.22 0.17 -0.55 7.97 8.02 2ha1A9 TRP 46 HA -0.06 0.09 0.56 -0.75 4.62 4.46 2ha1A9 TRP 46 HB2 -0.18 0.31 0.32 -0.04 3.23 3.64 2ha1A9 TRP 46 HB3 -0.06 0.05 0.02 -0.04 3.23 3.20 2ha1A9 TRP 46 HD1 -0.07 -0.30 -0.35 -0.04 7.22 6.46 2ha1A9 TRP 46 HE1 -0.07 0.05 -0.14 -0.04 10.20 9.99 2ha1A9 TRP 46 HE3 -0.18 0.11 -0.37 -0.04 7.59 7.11 2ha1A9 TRP 46 HZ2 -0.08 -0.02 -0.11 -0.04 7.44 7.19 2ha1A9 TRP 46 HZ3 -0.11 0.03 -0.32 -0.04 7.13 6.69 2ha1A9 TRP 46 HH2 -0.08 -0.02 -0.12 -0.04 7.19 6.92 2ha1A9 LYS 47 H -0.17 0.52 0.36 -0.55 8.42 8.57 2ha1A9 LYS 47 HA -0.44 0.14 1.01 -0.75 4.32 4.28 2ha1A9 LYS 47 HB2 -1.13 0.02 0.10 -0.04 1.87 0.82 2ha1A9 LYS 47 HB3 -0.52 0.04 0.06 -0.04 1.79 1.33 2ha1A9 LYS 47 HG2 -0.04 0.03 -0.05 -0.04 1.46 1.36 2ha1A9 LYS 47 HG3 0.05 -0.06 -0.10 -0.04 1.46 1.31 2ha1A9 LYS 47 HD2 0.68 0.01 -0.04 -0.04 1.69 2.30 2ha1A9 LYS 47 HD3 0.31 0.01 0.00 -0.04 1.68 1.96 2ha1A9 LYS 47 HE2 0.21 0.03 -0.01 -0.04 2.99 3.17 2ha1A9 LYS 47 HE3 0.14 -0.03 -0.03 -0.04 2.99 3.02 2ha1A9 GLU 48 H -0.59 0.23 0.28 -0.55 8.60 7.98 2ha1A9 GLU 48 HA -0.90 0.21 1.01 -0.75 4.29 3.85 2ha1A9 GLU 48 HB2 -0.47 0.01 0.05 -0.04 2.09 1.64 2ha1A9 GLU 48 HB3 -0.80 0.01 -0.16 -0.04 1.99 1.00 2ha1A9 GLU 48 HG2 -0.40 -0.04 0.07 -0.04 2.34 1.93 2ha1A9 GLU 48 HG3 -0.29 0.01 -0.25 -0.04 2.34 1.76 2ha1A9 ALA 49 H -0.33 0.52 0.34 -0.55 8.40 8.38 2ha1A9 ALA 49 HA -0.08 0.09 0.74 -0.75 4.34 4.34 2ha1A9 ALA 49 HB3 0.06 0.05 0.01 -0.04 1.41 1.49 2ha1A9 THR 50 H 0.02 0.19 0.22 -0.55 8.28 8.17 2ha1A9 THR 50 HA -0.04 0.18 1.07 -0.75 4.39 4.84 2ha1A9 THR 50 HB 0.02 -0.01 0.11 -0.04 4.32 4.41 2ha1A9 THR 50 HG23 0.01 0.00 -0.07 -0.04 1.22 1.12 2ha1A9 ILE 51 H 0.03 0.78 0.39 -0.55 8.25 8.90 2ha1A9 ILE 51 HA 0.17 0.16 1.02 -0.75 4.18 4.77 2ha1A9 ILE 51 HB 0.14 0.06 0.06 -0.04 1.89 2.11 2ha1A9 ILE 51 HG12 0.42 -0.01 -0.19 -0.04 1.49 1.66 2ha1A9 ILE 51 HG13 0.28 0.10 -0.27 -0.04 1.21 1.28 2ha1A9 ILE 51 HG23 0.47 0.05 -0.11 -0.04 0.93 1.30 2ha1A9 ILE 51 HD13 -0.26 -0.06 -0.33 -0.04 0.88 0.19 2ha1A9 PRO 52 HA 0.14 -0.00 0.41 -0.51 4.44 4.47 2ha1A9 PRO 52 HB2 -0.09 -0.07 0.08 -0.04 2.28 2.16 2ha1A9 PRO 52 HB3 0.34 0.02 0.16 -0.04 2.02 2.49 2ha1A9 PRO 52 HG2 0.24 0.05 0.11 -0.04 2.03 2.39 2ha1A9 PRO 52 HG3 0.18 0.04 0.11 -0.04 2.03 2.32 2ha1A9 PRO 52 HD2 0.12 0.14 0.26 -0.04 3.68 4.16 2ha1A9 PRO 52 HD3 0.13 0.21 0.17 -0.04 3.65 4.12 2ha1A9 GLY 53 H 0.15 0.05 0.22 -0.55 8.43 8.29 2ha1A9 GLY 53 HA2 0.32 0.21 0.53 -0.51 4.01 4.56 2ha1A9 GLY 53 HA3 0.12 0.06 0.43 -0.51 4.01 4.11 2ha1A9 HIS 54 H 0.31 -0.08 -0.31 -0.55 8.41 7.78 2ha1A9 HIS 54 HA 0.10 0.16 0.55 -0.75 4.63 4.69 2ha1A9 HIS 54 HB2 0.04 0.01 0.08 -0.04 3.26 3.36 2ha1A9 HIS 54 HB3 0.06 -0.05 0.05 -0.04 3.20 3.22 2ha1A9 HIS 54 HD2 0.03 -0.00 -0.16 -0.04 6.97 6.79 2ha1A9 HIS 54 HE1 0.07 -0.00 0.03 -0.04 7.75 7.80 2ha1A9 LEU 55 H -0.29 0.22 -0.36 -0.55 8.37 7.39 2ha1A9 LEU 55 HA -0.23 0.05 0.72 -0.75 4.35 4.14 2ha1A9 LEU 55 HB2 0.01 0.12 0.05 -0.04 1.64 1.77 2ha1A9 LEU 55 HB3 -0.06 0.04 0.07 -0.04 1.64 1.65 2ha1A9 LEU 55 HG -1.38 -0.14 -0.04 -0.04 1.64 0.04 2ha1A9 LEU 55 HD13 0.02 0.00 0.06 -0.04 0.93 0.97 2ha1A9 LEU 55 HD23 -0.11 0.01 -0.07 -0.04 0.89 0.67 2ha1A9 ASN 56 H -0.33 0.10 0.17 -0.55 8.53 7.91 2ha1A9 ASN 56 HA -1.07 0.26 0.84 -0.75 4.76 4.03 2ha1A9 ASN 56 HB2 -0.67 0.19 0.25 -0.04 2.88 2.62 2ha1A9 ASN 56 HB3 -0.35 0.04 -0.06 -0.04 2.79 2.37 2ha1A9 ASN 56 HD21 -0.22 0.02 0.03 -0.04 7.03 6.82 2ha1A9 ASN 56 HD22 -0.19 -0.06 -0.02 -0.04 7.74 7.43 2ha1A9 SER 57 H -0.60 0.12 0.02 -0.55 8.46 7.45 2ha1A9 SER 57 HA -1.22 0.08 0.81 -0.75 4.49 3.41 2ha1A9 SER 57 HB2 -0.27 0.22 0.18 -0.04 3.95 4.04 2ha1A9 SER 57 HB3 -0.44 -0.01 -0.12 -0.04 3.93 3.32 2ha1A9 TYR 58 H 0.36 0.34 0.11 -0.55 8.29 8.54 2ha1A9 TYR 58 HA 0.20 0.23 0.86 -0.75 4.56 5.10 2ha1A9 TYR 58 HB2 0.41 0.01 -0.17 -0.04 3.06 3.26 2ha1A9 TYR 58 HB3 0.20 -0.02 -0.10 -0.04 2.98 3.02 2ha1A9 TYR 58 HD2 -0.02 0.02 -0.18 -0.04 7.15 6.94 2ha1A9 TYR 58 HE2 -0.13 -0.02 -0.04 -0.04 6.85 6.62 2ha1A9 THR 59 H -2.19 0.20 0.06 -0.55 8.28 5.79 2ha1A9 THR 59 HA -0.24 0.09 0.52 -0.75 4.39 4.00 2ha1A9 THR 59 HB -0.27 0.08 -0.69 -0.04 4.32 3.39 2ha1A9 THR 59 HG23 -0.60 0.06 0.00 -0.04 1.22 0.65 2ha1A9 ILE 60 H -0.19 0.33 -0.10 -0.55 8.25 7.74 2ha1A9 ILE 60 HA -0.18 0.16 0.93 -0.75 4.18 4.33 2ha1A9 ILE 60 HB -0.20 0.17 0.13 -0.04 1.89 1.94 2ha1A9 ILE 60 HG12 -0.92 0.01 -0.23 -0.04 1.49 0.31 2ha1A9 ILE 60 HG13 -0.13 -0.10 -0.30 -0.04 1.21 0.64 2ha1A9 ILE 60 HG23 -0.55 -0.01 -0.23 -0.04 0.93 0.10 2ha1A9 ILE 60 HD13 -0.40 -0.00 -0.21 -0.04 0.88 0.22 2ha1A9 LYS 61 H -0.04 0.23 0.10 -0.55 8.42 8.16 2ha1A9 LYS 61 HA -0.04 0.27 0.92 -0.75 4.32 4.72 2ha1A9 LYS 61 HB2 0.03 0.04 -0.13 -0.04 1.87 1.76 2ha1A9 LYS 61 HB3 0.02 -0.05 -0.07 -0.04 1.79 1.65 2ha1A9 LYS 61 HG2 -0.06 -0.01 -0.29 -0.04 1.46 1.06 2ha1A9 LYS 61 HG3 -0.10 -0.16 -0.89 -0.04 1.46 0.28 2ha1A9 LYS 61 HD2 -0.01 0.02 -0.23 -0.04 1.69 1.43 2ha1A9 LYS 61 HD3 -0.09 -0.02 -0.29 -0.04 1.68 1.24 2ha1A9 LYS 61 HE2 -0.18 0.04 -0.42 -0.04 2.99 2.39 2ha1A9 LYS 61 HE3 -0.01 -0.03 -0.09 -0.04 2.99 2.82 2ha1A9 GLY 62 H 0.06 0.15 0.07 -0.55 8.43 8.16 2ha1A9 GLY 62 HA2 0.21 -0.02 0.30 -0.51 4.01 3.98 2ha1A9 GLY 62 HA3 0.14 0.09 0.59 -0.51 4.01 4.31 2ha1A9 LEU 63 H -0.01 0.53 -0.02 -0.55 8.37 8.32 2ha1A9 LEU 63 HA -0.01 0.03 0.40 -0.75 4.35 4.01 2ha1A9 LEU 63 HB2 -0.06 0.01 -0.38 -0.04 1.64 1.18 2ha1A9 LEU 63 HB3 -0.01 -0.01 -0.19 -0.04 1.64 1.38 2ha1A9 LEU 63 HG -0.15 0.00 -0.45 -0.04 1.64 1.00 2ha1A9 LEU 63 HD13 -0.06 0.00 -0.42 -0.04 0.93 0.41 2ha1A9 LEU 63 HD23 -0.82 -0.01 -0.31 -0.04 0.89 -0.29 2ha1A9 LYS 64 H 0.55 0.05 0.06 -0.55 8.42 8.52 2ha1A9 LYS 64 HA 0.24 0.21 0.77 -0.75 4.32 4.78 2ha1A9 LYS 64 HB2 0.26 -0.07 0.09 -0.04 1.87 2.10 2ha1A9 LYS 64 HB3 0.12 0.05 -0.09 -0.04 1.79 1.84 2ha1A9 LYS 64 HG2 0.21 -0.05 0.11 -0.04 1.46 1.69 2ha1A9 LYS 64 HG3 0.28 0.08 -0.07 -0.04 1.46 1.71 2ha1A9 LYS 64 HD2 0.14 0.00 -0.01 -0.04 1.69 1.79 2ha1A9 LYS 64 HD3 0.09 -0.03 0.02 -0.04 1.68 1.72 2ha1A9 LYS 64 HE2 0.12 0.02 -0.03 -0.04 2.99 3.07 2ha1A9 LYS 64 HE3 0.09 -0.07 0.00 -0.04 2.99 2.97 2ha1A9 PRO 65 HA -0.02 0.12 0.35 -0.51 4.44 4.38 2ha1A9 PRO 65 HB2 0.01 0.16 -0.07 -0.04 2.28 2.34 2ha1A9 PRO 65 HB3 -0.07 -0.06 -0.01 -0.04 2.02 1.84 2ha1A9 PRO 65 HG2 0.12 0.02 -0.51 -0.04 2.03 1.63 2ha1A9 PRO 65 HG3 0.14 0.01 -0.13 -0.04 2.03 2.01 2ha1A9 PRO 65 HD2 0.26 -0.02 0.21 -0.04 3.68 4.10 2ha1A9 PRO 65 HD3 -0.22 0.21 0.11 -0.04 3.65 3.72 2ha1A9 GLY 66 H -0.00 0.32 0.44 -0.55 8.43 8.64 2ha1A9 GLY 66 HA2 -0.02 -0.07 0.43 -0.51 4.01 3.85 2ha1A9 GLY 66 HA3 -0.01 0.03 0.53 -0.51 4.01 4.06 2ha1A9 VAL 67 H -0.03 0.38 0.02 -0.55 8.24 8.07 2ha1A9 VAL 67 HA -0.15 0.14 0.90 -0.75 4.13 4.27 2ha1A9 VAL 67 HB -0.07 0.05 -0.29 -0.04 2.12 1.76 2ha1A9 VAL 67 HG13 -0.42 -0.07 -0.10 -0.04 0.97 0.34 2ha1A9 VAL 67 HG23 -0.29 -0.07 0.05 -0.04 0.95 0.59 2ha1A9 VAL 68 H -0.33 0.21 0.19 -0.55 8.24 7.76 2ha1A9 VAL 68 HA -0.31 0.15 1.15 -0.75 4.13 4.36 2ha1A9 VAL 68 HB -0.16 -0.03 -0.02 -0.04 2.12 1.87 2ha1A9 VAL 68 HG13 -0.20 -0.01 0.11 -0.04 0.97 0.83 2ha1A9 VAL 68 HG23 -0.21 -0.01 -0.08 -0.04 0.95 0.61 2ha1A9 TYR 69 H -0.64 0.53 0.25 -0.55 8.29 7.89 2ha1A9 TYR 69 HA -0.22 0.03 1.00 -0.75 4.56 4.61 2ha1A9 TYR 69 HB2 -1.20 0.02 -0.09 -0.04 3.06 1.76 2ha1A9 TYR 69 HB3 -0.10 0.01 -0.23 -0.04 2.98 2.61 2ha1A9 TYR 69 HD2 -0.07 -0.01 -0.26 -0.04 7.15 6.77 2ha1A9 TYR 69 HE2 0.05 0.11 -0.11 -0.04 6.85 6.86 2ha1A9 GLU 70 H -0.05 0.64 0.36 -0.55 8.60 9.00 2ha1A9 GLU 70 HA -0.17 0.06 1.09 -0.75 4.29 4.51 2ha1A9 GLU 70 HB2 -0.15 0.08 0.10 -0.04 2.09 2.07 2ha1A9 GLU 70 HB3 -0.14 -0.07 0.11 -0.04 1.99 1.85 2ha1A9 GLU 70 HG2 -0.09 0.26 0.31 -0.04 2.34 2.77 2ha1A9 GLU 70 HG3 -0.13 -0.01 -0.04 -0.04 2.34 2.12 2ha1A9 GLY 71 H -0.49 0.59 0.44 -0.55 8.43 8.42 2ha1A9 GLY 71 HA2 0.05 0.26 1.20 -0.51 4.01 5.00 2ha1A9 GLY 71 HA3 -0.57 -0.05 0.23 -0.51 4.01 3.12 2ha1A9 GLN 72 H 0.07 0.74 0.43 -0.55 8.47 9.17 2ha1A9 GLN 72 HA 0.02 0.17 1.12 -0.75 4.36 4.92 2ha1A9 GLN 72 HB2 0.15 -0.05 0.10 -0.04 2.15 2.32 2ha1A9 GLN 72 HB3 0.08 0.04 0.05 -0.04 2.02 2.15 2ha1A9 GLN 72 HG2 -0.05 -0.02 -0.01 -0.04 2.40 2.27 2ha1A9 GLN 72 HG3 -0.04 -0.04 -0.45 -0.04 2.39 1.82 2ha1A9 GLN 72 HE21 -0.09 -0.02 -0.10 -0.04 6.97 6.72 2ha1A9 GLN 72 HE22 -0.12 -0.01 -0.12 -0.04 7.69 7.40 2ha1A9 LEU 73 H 0.23 0.64 0.29 -0.55 8.37 8.98 2ha1A9 LEU 73 HA -0.01 0.30 1.16 -0.75 4.35 5.05 2ha1A9 LEU 73 HB2 0.02 -0.01 -0.15 -0.04 1.64 1.46 2ha1A9 LEU 73 HB3 0.07 -0.07 0.05 -0.04 1.64 1.65 2ha1A9 LEU 73 HG -0.10 -0.01 -0.42 -0.04 1.64 1.07 2ha1A9 LEU 73 HD13 -0.77 0.07 -0.18 -0.04 0.93 0.01 2ha1A9 LEU 73 HD23 -0.21 -0.01 -0.20 -0.04 0.89 0.43 2ha1A9 ILE 74 H -0.05 0.86 0.39 -0.55 8.25 8.90 2ha1A9 ILE 74 HA 0.02 0.29 1.22 -0.75 4.18 4.96 2ha1A9 ILE 74 HB -0.04 -0.06 0.14 -0.04 1.89 1.89 2ha1A9 ILE 74 HG12 0.03 -0.03 -0.08 -0.04 1.49 1.37 2ha1A9 ILE 74 HG13 0.02 -0.03 -0.25 -0.04 1.21 0.91 2ha1A9 ILE 74 HG23 -0.01 0.01 -0.11 -0.04 0.93 0.79 2ha1A9 ILE 74 HD13 -0.00 -0.01 -0.10 -0.04 0.88 0.73 2ha1A9 SER 75 H 0.03 0.61 0.31 -0.55 8.46 8.86 2ha1A9 SER 75 HA -0.06 0.28 1.10 -0.75 4.49 5.06 2ha1A9 SER 75 HB2 0.03 -0.02 -0.06 -0.04 3.95 3.86 2ha1A9 SER 75 HB3 0.19 0.04 -0.03 -0.04 3.93 4.10 2ha1A9 ILE 76 H -0.15 0.54 0.26 -0.55 8.25 8.35 2ha1A9 ILE 76 HA -0.06 0.22 1.01 -0.75 4.18 4.59 2ha1A9 ILE 76 HB -0.11 -0.09 0.08 -0.04 1.89 1.73 2ha1A9 ILE 76 HG12 -0.05 -0.02 -0.07 -0.04 1.49 1.31 2ha1A9 ILE 76 HG13 -0.04 0.05 -0.08 -0.04 1.21 1.10 2ha1A9 ILE 76 HG23 -0.08 0.02 -0.04 -0.04 0.93 0.79 2ha1A9 ILE 76 HD13 -0.06 0.00 -0.38 -0.04 0.88 0.40 2ha1A9 GLN 77 H -0.10 0.60 0.27 -0.55 8.47 8.69 2ha1A9 GLN 77 HA -0.22 0.06 0.94 -0.75 4.36 4.39 2ha1A9 GLN 77 HB2 -0.18 -0.12 0.11 -0.04 2.15 1.92 2ha1A9 GLN 77 HB3 -0.28 0.05 0.12 -0.04 2.02 1.88 2ha1A9 GLN 77 HG2 -0.31 0.23 0.05 -0.04 2.40 2.32 2ha1A9 GLN 77 HG3 -0.13 0.03 -0.22 -0.04 2.39 2.03 2ha1A9 GLN 77 HE21 -0.41 -0.04 0.04 -0.04 6.97 6.52 2ha1A9 GLN 77 HE22 -0.39 -0.02 0.08 -0.04 7.69 7.32 2ha1A9 GLN 78 H -0.28 0.23 0.12 -0.55 8.47 7.99 2ha1A9 GLN 78 HA -0.87 -0.01 0.34 -0.75 4.36 3.07 2ha1A9 GLN 78 HB2 -0.26 0.02 0.17 -0.04 2.15 2.04 2ha1A9 GLN 78 HB3 -0.53 0.03 0.08 -0.04 2.02 1.56 2ha1A9 GLN 78 HG2 -0.32 -0.01 0.07 -0.04 2.40 2.09 2ha1A9 GLN 78 HG3 -0.23 0.03 0.12 -0.04 2.39 2.26 2ha1A9 GLN 78 HE21 -0.04 -0.01 0.02 -0.04 6.97 6.89 2ha1A9 GLN 78 HE22 -0.09 0.01 0.02 -0.04 7.69 7.59 2ha1A9 TYR 79 H -0.56 0.08 0.32 -0.55 8.29 7.57 2ha1A9 TYR 79 HA -0.03 0.00 0.38 -0.75 4.56 4.16 2ha1A9 TYR 79 HB2 -0.03 0.06 0.16 -0.04 3.06 3.20 2ha1A9 TYR 79 HB3 -0.02 -0.02 0.15 -0.04 2.98 3.04 2ha1A9 TYR 79 HD2 -0.03 0.08 -0.09 -0.04 7.15 7.07 2ha1A9 TYR 79 HE2 -0.02 0.01 -0.03 -0.04 6.85 6.76 2ha1A9 GLY 80 H -0.13 0.36 -0.87 -0.55 8.43 7.25 2ha1A9 GLY 80 HA2 -0.04 0.18 0.86 -0.51 4.01 4.50 2ha1A9 GLY 80 HA3 -0.18 -0.11 0.24 -0.51 4.01 3.45 2ha1A9 HIS 81 H -0.22 0.05 0.10 -0.55 8.41 7.80 2ha1A9 HIS 81 HA -0.01 0.14 0.58 -0.75 4.63 4.59 2ha1A9 HIS 81 HB2 -0.05 -0.01 0.06 -0.04 3.26 3.22 2ha1A9 HIS 81 HB3 0.02 0.10 0.16 -0.04 3.20 3.44 2ha1A9 HIS 81 HD2 0.00 0.06 -0.20 -0.04 6.97 6.79 2ha1A9 HIS 81 HE1 0.04 -0.02 0.01 -0.04 7.75 7.73 2ha1A9 GLN 82 H 0.09 0.27 0.22 -0.55 8.47 8.51 2ha1A9 GLN 82 HA 0.02 0.21 0.85 -0.75 4.36 4.68 2ha1A9 GLN 82 HB2 0.02 -0.02 -0.02 -0.04 2.15 2.09 2ha1A9 GLN 82 HB3 0.01 -0.00 -0.02 -0.04 2.02 1.96 2ha1A9 GLN 82 HG2 -0.01 -0.05 0.05 -0.04 2.40 2.36 2ha1A9 GLN 82 HG3 0.03 0.03 -0.71 -0.04 2.39 1.70 2ha1A9 GLN 82 HE21 -0.00 -0.02 -0.06 -0.04 6.97 6.85 2ha1A9 GLN 82 HE22 0.00 -0.03 -0.06 -0.04 7.69 7.56 2ha1A9 GLU 83 H 0.03 0.49 0.27 -0.55 8.60 8.85 2ha1A9 GLU 83 HA 0.04 0.21 0.79 -0.75 4.29 4.58 2ha1A9 GLU 83 HB2 0.10 0.09 -0.25 -0.04 2.09 1.99 2ha1A9 GLU 83 HB3 0.09 -0.09 -0.00 -0.04 1.99 1.94 2ha1A9 GLU 83 HG2 0.08 0.30 -0.54 -0.04 2.34 2.13 2ha1A9 GLU 83 HG3 0.06 -0.06 -0.36 -0.04 2.34 1.94 2ha1A9 VAL 84 H 0.04 0.27 0.12 -0.55 8.24 8.12 2ha1A9 VAL 84 HA 0.05 0.20 1.06 -0.75 4.13 4.68 2ha1A9 VAL 84 HB 0.03 -0.01 -0.15 -0.04 2.12 1.95 2ha1A9 VAL 84 HG13 0.03 -0.00 0.02 -0.04 0.97 0.98 2ha1A9 VAL 84 HG23 0.05 -0.01 -0.15 -0.04 0.95 0.81 2ha1A9 THR 85 H 0.08 0.62 0.28 -0.55 8.28 8.71 2ha1A9 THR 85 HA 0.09 0.16 1.02 -0.75 4.39 4.90 2ha1A9 THR 85 HB 0.12 0.09 0.20 -0.04 4.32 4.69 2ha1A9 THR 85 HG23 0.17 0.05 -0.08 -0.04 1.22 1.32 2ha1A9 ARG 86 H 0.11 0.20 0.23 -0.55 8.46 8.45 2ha1A9 ARG 86 HA 0.04 0.22 1.17 -0.75 4.34 5.01 2ha1A9 ARG 86 HB2 0.02 -0.02 -0.05 -0.04 1.90 1.81 2ha1A9 ARG 86 HB3 0.04 -0.02 0.11 -0.04 1.80 1.88 2ha1A9 ARG 86 HG2 -0.02 0.01 -0.23 -0.04 1.67 1.38 2ha1A9 ARG 86 HG3 -0.09 0.08 0.03 -0.04 1.67 1.65 2ha1A9 ARG 86 HD2 -0.07 -0.01 -0.07 -0.04 3.22 3.03 2ha1A9 ARG 86 HD3 -0.04 -0.01 -0.06 -0.04 3.22 3.07 2ha1A9 PHE 87 H -0.31 0.92 0.49 -0.55 8.34 8.90 2ha1A9 PHE 87 HA 0.08 0.09 0.69 -0.75 4.62 4.72 2ha1A9 PHE 87 HB2 0.13 -0.01 0.07 -0.04 3.15 3.29 2ha1A9 PHE 87 HB3 0.09 0.04 -0.22 -0.04 3.06 2.93 2ha1A9 PHE 87 HD2 0.19 -0.03 -0.39 -0.04 7.28 7.02 2ha1A9 PHE 87 HE2 0.18 -0.00 -0.42 -0.04 7.38 7.10 2ha1A9 PHE 87 HZ 0.16 0.01 -0.26 -0.04 7.32 7.19 2ha1A9 ASP 88 H 0.31 0.25 0.23 -0.55 8.40 8.65 2ha1A9 ASP 88 HA 0.05 0.08 1.02 -0.75 4.63 5.02 2ha1A9 ASP 88 HB2 -0.07 0.06 0.04 -0.04 2.71 2.69 2ha1A9 ASP 88 HB3 -0.04 0.01 -0.13 -0.04 2.70 2.49 2ha1A9 PHE 89 H -0.33 0.67 0.36 -0.55 8.34 8.49 2ha1A9 PHE 89 HA 0.08 0.12 0.75 -0.75 4.62 4.81 2ha1A9 PHE 89 HB2 0.05 0.04 0.13 -0.04 3.15 3.33 2ha1A9 PHE 89 HB3 0.21 0.02 -0.15 -0.04 3.06 3.09 2ha1A9 PHE 89 HD2 -0.19 0.05 -0.27 -0.04 7.28 6.82 2ha1A9 PHE 89 HE2 -0.15 -0.02 -0.28 -0.04 7.38 6.89 2ha1A9 PHE 89 HZ -0.18 -0.03 -0.25 -0.04 7.32 6.82 2ha1A9 THR 90 H 0.21 0.19 0.19 -0.55 8.28 8.33 2ha1A9 THR 90 HA -0.11 0.13 1.04 -0.75 4.39 4.70 2ha1A9 THR 90 HB -0.01 -0.02 -0.07 -0.04 4.32 4.18 2ha1A9 THR 90 HG23 0.07 -0.01 -0.04 -0.04 1.22 1.20 2ha1A9 THR 91 H -0.00 0.54 0.27 -0.55 8.28 8.54 2ha1A9 THR 91 HA 0.11 0.11 0.95 -0.75 4.39 4.81 2ha1A9 THR 91 HB 0.15 0.07 0.05 -0.04 4.32 4.54 2ha1A9 THR 91 HG23 0.10 0.08 -0.23 -0.04 1.22 1.13 2ha1A9 THR 92 H 0.02 0.22 0.16 -0.55 8.28 8.13 2ha1A9 THR 92 HA -0.01 -0.03 1.01 -0.75 4.39 4.60 2ha1A9 THR 92 HB -0.02 -0.17 0.05 -0.04 4.32 4.14 2ha1A9 THR 92 HG23 0.00 0.04 -0.21 -0.04 1.22 1.01 2ha1A9 SER 93 H -0.02 0.07 0.17 -0.55 8.46 8.13 2ha1A9 SER 93 HA -0.07 0.05 0.28 -0.75 4.49 4.00 2ha1A9 SER 93 HB2 -0.01 -0.21 0.24 -0.04 3.95 3.92 2ha1A9 SER 93 HB3 -0.01 0.00 0.25 -0.04 3.93 4.14 2ha1A9 THR 94 H -0.03 -0.19 -0.19 -0.55 8.28 7.31 2ha1A9 THR 94 HA -0.18 0.22 0.54 -0.75 4.39 4.21 2ha1A9 THR 94 HB 0.02 -0.03 -0.21 -0.04 4.32 4.06 2ha1A9 THR 94 HG23 0.08 -0.01 -0.39 -0.04 1.22 0.86 2ha1A9 SER 95 H -0.01 -0.05 0.04 -0.55 8.46 7.89 2ha1A9 SER 95 HA 0.00 -0.03 0.30 -0.75 4.49 4.01 2ha1A9 SER 95 HB2 -0.03 0.37 -0.25 -0.04 3.95 4.00 2ha1A9 SER 95 HB3 -0.00 -0.10 0.08 -0.04 3.93 3.86 2ha1A9 THR 96 H 0.01 0.04 0.02 -0.55 8.28 7.80 2ha1A9 THR 96 HA 0.02 0.28 0.85 -0.75 4.39 4.79 2ha1A9 THR 96 HB 0.02 0.02 -0.03 -0.04 4.32 4.29 2ha1A9 THR 96 HG23 0.01 -0.03 0.06 -0.04 1.22 1.22 2ha1A9 PRO 97 HA 0.01 -0.07 0.42 -0.51 4.44 4.29 2ha1A9 PRO 97 HB2 0.00 -0.03 -0.03 -0.04 2.28 2.18 2ha1A9 PRO 97 HB3 -0.01 0.09 0.15 -0.04 2.02 2.21 2ha1A9 PRO 97 HG2 0.02 -0.00 0.05 -0.04 2.03 2.05 2ha1A9 PRO 97 HG3 -0.03 0.09 0.07 -0.04 2.03 2.11 2ha1A9 PRO 97 HD2 0.02 0.20 0.05 -0.04 3.68 3.90 2ha1A9 PRO 97 HD3 -0.02 0.24 -0.21 -0.04 3.65 3.63 2ha1A9 VAL 98 H 0.01 -0.20 0.27 -0.55 8.24 7.77 2ha1A9 VAL 98 HA 0.01 0.16 0.47 -0.75 4.13 4.01 2ha1A9 VAL 98 HB 0.01 0.19 -0.15 -0.04 2.12 2.13 2ha1A9 VAL 98 HG13 0.01 -0.02 -0.10 -0.04 0.97 0.81 2ha1A9 VAL 98 HG23 0.01 -0.02 0.09 -0.04 0.95 0.98 2ha1A9 THR 99 H 0.01 -0.20 0.21 -0.55 8.28 7.75 2ha1A9 THR 99 HA 0.00 0.18 0.63 -0.75 4.39 4.45 2ha1A9 THR 99 HB 0.01 -0.02 0.17 -0.04 4.32 4.44 2ha1A9 THR 99 HG23 0.01 0.01 0.06 -0.04 1.22 1.26 2ha1A9 SER 100 H -0.00 0.15 0.18 -0.55 8.46 8.24 2ha1A9 SER 100 HA -0.01 0.16 0.40 -0.75 4.49 4.28 2ha1A9 SER 100 HB2 -0.02 0.04 0.10 -0.04 3.95 4.03 2ha1A9 SER 100 HB3 -0.01 0.01 0.14 -0.04 3.93 4.03 2ha1A9 ASN 101 H -0.01 -0.03 -0.35 -0.55 8.53 7.60 2ha1A9 ASN 101 HA -0.04 0.14 0.53 -0.75 4.76 4.64 2ha1A9 ASN 101 HB2 -0.00 0.28 0.20 -0.04 2.88 3.32 2ha1A9 ASN 101 HB3 0.00 -0.08 0.08 -0.04 2.79 2.75 2ha1A9 ASN 101 HD21 0.04 0.01 0.02 -0.04 7.03 7.06 2ha1A9 ASN 101 HD22 0.04 0.01 -0.07 -0.04 7.74 7.69 2ha1A9 THR 102 H -0.01 0.26 -0.73 -0.55 8.28 7.24 2ha1A9 THR 102 HA -0.02 0.01 0.42 -0.75 4.39 4.05 2ha1A9 THR 102 HB -0.01 -0.00 -0.02 -0.04 4.32 4.25 2ha1A9 THR 102 HG23 -0.00 -0.07 -0.10 -0.04 1.22 1.01 2ha1A9 VAL 103 H -0.02 0.09 0.05 -0.55 8.24 7.81 2ha1A9 VAL 103 HA -0.03 -0.03 0.44 -0.75 4.13 3.76 2ha1A9 VAL 103 HB -0.02 -0.03 0.12 -0.04 2.12 2.14 2ha1A9 VAL 103 HG13 0.01 0.08 -0.09 -0.04 0.97 0.92 2ha1A9 VAL 103 HG23 -0.02 -0.08 -0.01 -0.04 0.95 0.80 2ha1A9 THR 104 H -0.03 0.07 0.19 -0.55 8.28 7.97 2ha1A9 THR 104 HA -0.01 0.14 0.43 -0.75 4.39 4.20 2ha1A9 THR 104 HB -0.02 -0.02 0.08 -0.04 4.32 4.32 2ha1A9 THR 104 HG23 -0.03 0.01 0.07 -0.04 1.22 1.23 2ha1A9 GLY 105 H -0.01 -0.08 -0.24 -0.55 8.43 7.55 2ha1A9 GLY 105 HA2 -0.01 0.09 0.52 -0.51 4.01 4.11 2ha1A9 GLY 105 HA3 -0.01 -0.01 0.27 -0.51 4.01 3.75 2ha1A9 GLU 106 H -0.00 0.02 0.11 -0.55 8.60 8.18 2ha1A9 GLU 106 HA 0.00 0.08 0.39 -0.75 4.29 4.02 2ha1A9 GLU 106 HB2 -0.00 -0.04 0.07 -0.04 2.09 2.07 2ha1A9 GLU 106 HB3 -0.00 0.05 -0.01 -0.04 1.99 1.98 2ha1A9 GLU 106 HG2 -0.00 0.06 0.03 -0.04 2.34 2.38 2ha1A9 GLU 106 HG3 -0.01 -0.06 0.09 -0.04 2.34 2.33 2ha1A9 THR 107 H 0.01 0.17 0.16 -0.55 8.28 8.07 2ha1A9 THR 107 HA 0.06 0.11 0.87 -0.75 4.39 4.67 2ha1A9 THR 107 HB 0.07 -0.01 0.03 -0.04 4.32 4.37 2ha1A9 THR 107 HG23 0.25 0.04 -0.05 -0.04 1.22 1.41 2ha1A9 THR 108 H 0.04 0.10 0.11 -0.55 8.28 7.98 2ha1A9 THR 108 HA -0.12 0.07 0.49 -0.75 4.39 4.07 2ha1A9 THR 108 HB -0.13 -0.05 0.08 -0.04 4.32 4.19 2ha1A9 THR 108 HG23 -0.04 -0.01 0.09 -0.04 1.22 1.22 2ha1A9 PRO 109 HA -0.10 0.04 0.39 -0.51 4.44 4.27 2ha1A9 PRO 109 HB2 -0.13 -0.01 0.01 -0.04 2.28 2.10 2ha1A9 PRO 109 HB3 -0.07 0.04 0.08 -0.04 2.02 2.03 2ha1A9 PRO 109 HG2 -0.08 -0.01 0.09 -0.04 2.03 1.98 2ha1A9 PRO 109 HG3 -0.07 0.05 0.11 -0.04 2.03 2.08 2ha1A9 PRO 109 HD2 -0.17 0.05 0.20 -0.04 3.68 3.72 2ha1A9 PRO 109 HD3 -0.11 0.15 0.27 -0.04 3.65 3.92 2ha1A9 PHE 110 H 0.07 0.18 0.23 -0.55 8.34 8.26 2ha1A9 PHE 110 HA -0.01 0.12 0.85 -0.75 4.62 4.83 2ha1A9 PHE 110 HB2 -0.01 0.05 0.06 -0.04 3.15 3.21 2ha1A9 PHE 110 HB3 -0.02 -0.02 0.07 -0.04 3.06 3.06 2ha1A9 PHE 110 HD2 -0.02 -0.05 0.03 -0.04 7.28 7.19 2ha1A9 PHE 110 HE2 -0.04 -0.12 0.01 -0.04 7.38 7.19 2ha1A9 PHE 110 HZ -0.04 -0.11 0.00 -0.04 7.32 7.14 2ha1A9 SER 111 H 0.16 0.16 0.13 -0.55 8.46 8.37 2ha1A9 SER 111 HA 0.07 0.08 0.47 -0.75 4.49 4.35 2ha1A9 SER 111 HB2 0.03 0.05 -0.44 -0.04 3.95 3.55 2ha1A9 SER 111 HB3 0.03 -0.00 -0.11 -0.04 3.93 3.81 2ha1A9 PRO 112 HA 0.03 0.05 0.40 -0.51 4.44 4.42 2ha1A9 PRO 112 HB2 0.05 0.01 -0.04 -0.04 2.28 2.26 2ha1A9 PRO 112 HB3 0.04 0.11 0.07 -0.04 2.02 2.20 2ha1A9 PRO 112 HG2 0.06 0.05 0.05 -0.04 2.03 2.15 2ha1A9 PRO 112 HG3 0.04 0.07 0.06 -0.04 2.03 2.16 2ha1A9 PRO 112 HD2 0.13 0.03 0.22 -0.04 3.68 4.02 2ha1A9 PRO 112 HD3 0.06 0.18 0.16 -0.04 3.65 4.00 2ha1A9 LEU 113 H 0.02 0.19 0.21 -0.55 8.37 8.25 2ha1A9 LEU 113 HA 0.01 0.02 0.83 -0.75 4.35 4.46 2ha1A9 LEU 113 HB2 0.01 0.05 0.06 -0.04 1.64 1.72 2ha1A9 LEU 113 HB3 0.02 0.00 0.11 -0.04 1.64 1.73 2ha1A9 LEU 113 HG 0.01 0.11 -0.21 -0.04 1.64 1.52 2ha1A9 LEU 113 HD13 0.01 -0.04 0.07 -0.04 0.93 0.93 2ha1A9 LEU 113 HD23 0.01 -0.00 -0.04 -0.04 0.89 0.82 2ha1A9 VAL 114 H 0.01 0.01 0.17 -0.55 8.24 7.88 2ha1A9 VAL 114 HA 0.03 0.21 0.89 -0.75 4.13 4.50 2ha1A9 VAL 114 HB 0.00 -0.10 0.07 -0.04 2.12 2.05 2ha1A9 VAL 114 HG13 0.12 0.08 -0.07 -0.04 0.97 1.07 2ha1A9 VAL 114 HG23 -0.00 -0.03 -0.16 -0.04 0.95 0.72 2ha1A9 ALA 115 H 0.04 0.25 0.15 -0.55 8.40 8.29 2ha1A9 ALA 115 HA 0.04 0.00 0.52 -0.75 4.34 4.14 2ha1A9 ALA 115 HB3 0.03 0.04 0.05 -0.04 1.41 1.49 2ha1A9 THR 116 H 0.05 0.02 0.18 -0.55 8.28 7.98 2ha1A9 THR 116 HA 0.13 0.16 0.62 -0.75 4.39 4.55 2ha1A9 THR 116 HB 0.06 -0.06 0.10 -0.04 4.32 4.38 2ha1A9 THR 116 HG23 0.03 0.02 0.05 -0.04 1.22 1.28 2ha1A9 SER 117 H 0.11 0.09 0.15 -0.55 8.46 8.26 2ha1A9 SER 117 HA 0.05 -0.04 0.35 -0.75 4.49 4.10 2ha1A9 SER 117 HB2 0.03 -0.10 0.20 -0.04 3.95 4.04 2ha1A9 SER 117 HB3 0.03 -0.02 -0.04 -0.04 3.93 3.86 2ha1A9 GLU 118 H 0.02 0.10 0.17 -0.55 8.60 8.34 2ha1A9 GLU 118 HA -0.07 0.20 0.90 -0.75 4.29 4.57 2ha1A9 GLU 118 HB2 0.02 -0.03 0.09 -0.04 2.09 2.13 2ha1A9 GLU 118 HB3 -0.00 0.02 0.12 -0.04 1.99 2.09 2ha1A9 GLU 118 HG2 0.02 0.10 -0.06 -0.04 2.34 2.36 2ha1A9 GLU 118 HG3 0.05 -0.11 -0.09 -0.04 2.34 2.14 2ha1A9 SER 119 H -0.04 0.11 0.15 -0.55 8.46 8.13 2ha1A9 SER 119 HA 0.02 0.08 0.39 -0.75 4.49 4.24 2ha1A9 SER 119 HB2 0.01 -0.04 0.02 -0.04 3.95 3.90 2ha1A9 SER 119 HB3 0.03 0.08 0.02 -0.04 3.93 4.01 2ha1A9 VAL 120 H 0.01 0.20 0.15 -0.55 8.24 8.05 2ha1A9 VAL 120 HA 0.01 0.13 0.91 -0.75 4.13 4.41 2ha1A9 VAL 120 HB 0.00 0.07 0.13 -0.04 2.12 2.29 2ha1A9 VAL 120 HG13 0.00 -0.10 0.03 -0.04 0.97 0.86 2ha1A9 VAL 120 HG23 0.01 0.03 -0.04 -0.04 0.95 0.91 2ha1A9 THR 121 H 0.00 0.15 0.14 -0.55 8.28 8.02 2ha1A9 THR 121 HA -0.01 0.13 0.39 -0.75 4.39 4.15 2ha1A9 THR 121 HB -0.00 -0.01 0.05 -0.04 4.32 4.32 2ha1A9 THR 121 HG23 0.00 0.02 0.02 -0.04 1.22 1.22 2ha1A9 GLU 122 H -0.00 -0.05 -0.26 -0.55 8.60 7.74 2ha1A9 GLU 122 HA -0.01 -0.04 0.35 -0.75 4.29 3.84 2ha1A9 GLU 122 HB2 -0.00 0.04 0.01 -0.04 2.09 2.10 2ha1A9 GLU 122 HB3 -0.00 -0.02 0.03 -0.04 1.99 1.96 2ha1A9 GLU 122 HG2 -0.00 0.00 0.03 -0.04 2.34 2.34 2ha1A9 GLU 122 HG3 0.00 -0.06 0.06 -0.04 2.34 2.29 2ha1A9 ILE 123 H -0.01 0.03 0.14 -0.55 8.25 7.86 2ha1A9 ILE 123 HA -0.01 -0.09 0.47 -0.75 4.18 3.79 2ha1A9 ILE 123 HB -0.02 0.24 -0.03 -0.04 1.89 2.04 2ha1A9 ILE 123 HG12 -0.01 -0.01 0.06 -0.04 1.49 1.49 2ha1A9 ILE 123 HG13 -0.01 -0.08 -0.10 -0.04 1.21 0.98 2ha1A9 ILE 123 HG23 -0.02 -0.02 -0.01 -0.04 0.93 0.84 2ha1A9 ILE 123 HD13 -0.00 0.02 -0.04 -0.04 0.88 0.82 2ha1A9 THR 124 H -0.02 0.09 0.12 -0.55 8.28 7.93 2ha1A9 THR 124 HA -0.05 0.22 0.82 -0.75 4.39 4.63 2ha1A9 THR 124 HB -0.02 0.09 0.01 -0.04 4.32 4.35 2ha1A9 THR 124 HG23 -0.02 -0.02 -0.03 -0.04 1.22 1.11 2ha1A9 ALA 125 H -0.04 0.04 -0.23 -0.55 8.40 7.63 2ha1A9 ALA 125 HA -0.03 0.05 0.49 -0.75 4.34 4.09 2ha1A9 ALA 125 HB3 -0.03 0.03 0.07 -0.04 1.41 1.44 2ha1A9 SER 126 H -0.03 0.10 0.17 -0.55 8.46 8.15 2ha1A9 SER 126 HA -0.03 -0.02 0.32 -0.75 4.49 4.01 2ha1A9 SER 126 HB2 -0.21 -0.03 -0.17 -0.04 3.95 3.50 2ha1A9 SER 126 HB3 -0.04 -0.14 -0.04 -0.04 3.93 3.67 2ha1A9 SER 127 H -0.09 0.03 -1.06 -0.55 8.46 6.79 2ha1A9 SER 127 HA -0.29 0.28 0.40 -0.75 4.49 4.13 2ha1A9 SER 127 HB2 -0.09 -0.04 -0.17 -0.04 3.95 3.62 2ha1A9 SER 127 HB3 -0.07 0.27 -0.02 -0.04 3.93 4.07 2ha1A9 PHE 128 H -0.05 0.39 0.21 -0.55 8.34 8.34 2ha1A9 PHE 128 HA -0.05 0.15 0.81 -0.75 4.62 4.78 2ha1A9 PHE 128 HB2 -0.14 0.00 0.07 -0.04 3.15 3.04 2ha1A9 PHE 128 HB3 -0.04 -0.03 -0.13 -0.04 3.06 2.82 2ha1A9 PHE 128 HD2 -0.06 0.14 -0.02 -0.04 7.28 7.30 2ha1A9 PHE 128 HE2 0.05 -0.07 -0.11 -0.04 7.38 7.20 2ha1A9 PHE 128 HZ 0.09 -0.14 -0.27 -0.04 7.32 6.96 2ha1A9 VAL 129 H 0.07 0.22 0.04 -0.55 8.24 8.02 2ha1A9 VAL 129 HA 0.04 0.28 1.04 -0.75 4.13 4.74 2ha1A9 VAL 129 HB 0.00 -0.01 0.10 -0.04 2.12 2.17 2ha1A9 VAL 129 HG13 -0.04 0.00 -0.18 -0.04 0.97 0.71 2ha1A9 VAL 129 HG23 0.01 -0.01 -0.27 -0.04 0.95 0.64 2ha1A9 VAL 130 H 0.08 0.54 0.18 -0.55 8.24 8.49 2ha1A9 VAL 130 HA 0.03 0.17 0.94 -0.75 4.13 4.52 2ha1A9 VAL 130 HB 0.24 0.01 -0.00 -0.04 2.12 2.32 2ha1A9 VAL 130 HG13 0.25 0.01 -0.15 -0.04 0.97 1.03 2ha1A9 VAL 130 HG23 0.04 0.02 -0.22 -0.04 0.95 0.75 2ha1A9 SER 131 H 0.02 0.23 0.19 -0.55 8.46 8.36 2ha1A9 SER 131 HA -0.64 0.14 1.03 -0.75 4.49 4.27 2ha1A9 SER 131 HB2 -0.34 0.18 0.16 -0.04 3.95 3.91 2ha1A9 SER 131 HB3 -0.21 -0.07 -0.09 -0.04 3.93 3.52 2ha1A9 TRP 132 H -1.03 0.68 0.22 -0.55 7.97 7.29 2ha1A9 TRP 132 HA -0.06 0.16 0.71 -0.75 4.62 4.67 2ha1A9 TRP 132 HB2 -0.07 -0.11 0.08 -0.04 3.23 3.10 2ha1A9 TRP 132 HB3 -0.07 0.04 -0.21 -0.04 3.23 2.94 2ha1A9 TRP 132 HD1 -0.24 -0.03 -0.53 -0.04 7.22 6.38 2ha1A9 TRP 132 HE1 -1.60 0.16 -0.21 -0.04 10.20 8.51 2ha1A9 TRP 132 HE3 -0.07 -0.01 -0.57 -0.04 7.59 6.90 2ha1A9 TRP 132 HZ2 -0.25 0.05 -0.36 -0.04 7.44 6.85 2ha1A9 TRP 132 HZ3 -0.03 0.04 -0.23 -0.04 7.13 6.87 2ha1A9 TRP 132 HH2 -0.02 0.01 -0.34 -0.04 7.19 6.80 2ha1A9 VAL 133 H 0.32 0.21 0.13 -0.55 8.24 8.35 2ha1A9 VAL 133 HA 0.01 0.20 0.96 -0.75 4.13 4.55 2ha1A9 VAL 133 HB 0.10 0.00 0.12 -0.04 2.12 2.30 2ha1A9 VAL 133 HG13 0.05 -0.00 -0.12 -0.04 0.97 0.86 2ha1A9 VAL 133 HG23 0.03 -0.01 -0.19 -0.04 0.95 0.74 2ha1A9 SER 134 H 0.09 0.23 0.05 -0.55 8.46 8.28 2ha1A9 SER 134 HA 0.56 0.10 0.33 -0.75 4.49 4.72 2ha1A9 SER 134 HB2 0.33 0.16 0.21 -0.04 3.95 4.61 2ha1A9 SER 134 HB3 0.39 0.16 0.09 -0.04 3.93 4.54 2ha1A9 ALA 135 H 0.23 1.35 0.61 -0.55 8.40 10.04 2ha1A9 ALA 135 HA 0.10 -0.02 0.19 -0.75 4.34 3.85 2ha1A9 ALA 135 HB3 0.09 0.02 0.18 -0.04 1.41 1.66 2ha1A9 SER 136 H 0.16 3.47 0.46 -0.55 8.46 12.00 2ha1A9 SER 136 HA 0.06 -0.05 0.49 -0.75 4.49 4.23 2ha1A9 SER 136 HB2 0.06 -0.03 -0.44 -0.04 3.95 3.50 2ha1A9 SER 136 HB3 0.02 -0.21 -0.10 -0.04 3.93 3.61 2ha1A9 ASP 137 H 0.05 0.16 0.18 -0.55 8.40 8.23 2ha1A9 ASP 137 HA 0.07 0.24 0.69 -0.75 4.63 4.88 2ha1A9 ASP 137 HB2 0.04 -0.04 0.12 -0.04 2.71 2.79 2ha1A9 ASP 137 HB3 0.04 0.04 0.11 -0.04 2.70 2.85 2ha1A9 THR 138 H 0.02 0.01 -0.17 -0.55 8.28 7.59 2ha1A9 THR 138 HA 0.00 0.20 0.58 -0.75 4.39 4.41 2ha1A9 THR 138 HB -0.02 -0.06 0.14 -0.04 4.32 4.34 2ha1A9 THR 138 HG23 0.01 0.01 0.01 -0.04 1.22 1.20 2ha1A9 VAL 139 H -0.02 0.11 -0.65 -0.55 8.24 7.13 2ha1A9 VAL 139 HA -0.14 0.04 0.30 -0.75 4.13 3.58 2ha1A9 VAL 139 HB -0.19 -0.07 -0.07 -0.04 2.12 1.75 2ha1A9 VAL 139 HG13 0.01 0.23 0.10 -0.04 0.97 1.26 2ha1A9 VAL 139 HG23 -0.83 -0.02 -0.01 -0.04 0.95 0.05 2ha1A9 SER 140 H -0.15 1.36 0.52 -0.55 8.46 9.65 2ha1A9 SER 140 HA -0.04 0.13 0.73 -0.75 4.49 4.55 2ha1A9 SER 140 HB2 -0.11 0.09 -0.21 -0.04 3.95 3.68 2ha1A9 SER 140 HB3 -0.07 -0.04 -0.04 -0.04 3.93 3.74 2ha1A9 GLY 141 H -0.25 0.31 0.17 -0.55 8.43 8.11 2ha1A9 GLY 141 HA2 0.00 -0.11 0.18 -0.51 4.01 3.58 2ha1A9 GLY 141 HA3 -0.01 0.10 0.38 -0.51 4.01 3.96 2ha1A9 PHE 142 H 0.24 1.08 0.31 -0.55 8.34 9.42 2ha1A9 PHE 142 HA 0.06 0.17 1.11 -0.75 4.62 5.21 2ha1A9 PHE 142 HB2 0.28 -0.03 -0.07 -0.04 3.15 3.29 2ha1A9 PHE 142 HB3 0.08 -0.02 -0.10 -0.04 3.06 2.98 2ha1A9 PHE 142 HD2 0.06 0.11 -0.26 -0.04 7.28 7.14 2ha1A9 PHE 142 HE2 0.15 0.09 -0.11 -0.04 7.38 7.46 2ha1A9 PHE 142 HZ 0.19 -0.05 -0.00 -0.04 7.32 7.41 2ha1A9 ARG 143 H 0.17 0.79 0.34 -0.55 8.46 9.20 2ha1A9 ARG 143 HA 0.19 0.38 1.11 -0.75 4.34 5.27 2ha1A9 ARG 143 HB2 0.11 -0.03 -0.17 -0.04 1.90 1.76 2ha1A9 ARG 143 HB3 0.16 -0.03 0.07 -0.04 1.80 1.95 2ha1A9 ARG 143 HG2 0.21 0.04 -0.37 -0.04 1.67 1.52 2ha1A9 ARG 143 HG3 0.23 0.01 -0.12 -0.04 1.67 1.76 2ha1A9 ARG 143 HD2 0.01 -0.07 -0.11 -0.04 3.22 3.02 2ha1A9 ARG 143 HD3 -0.02 0.01 -0.10 -0.04 3.22 3.07 2ha1A9 VAL 144 H 0.18 0.77 0.37 -0.55 8.24 9.01 2ha1A9 VAL 144 HA 0.02 0.22 1.04 -0.75 4.13 4.66 2ha1A9 VAL 144 HB 0.19 -0.02 0.07 -0.04 2.12 2.31 2ha1A9 VAL 144 HG13 0.14 0.01 -0.20 -0.04 0.97 0.87 2ha1A9 VAL 144 HG23 0.01 0.01 -0.22 -0.04 0.95 0.71 2ha1A9 GLU 145 H 0.16 0.47 0.34 -0.55 8.60 9.03 2ha1A9 GLU 145 HA 0.15 0.55 1.18 -0.75 4.29 5.41 2ha1A9 GLU 145 HB2 0.22 -0.04 -0.11 -0.04 2.09 2.13 2ha1A9 GLU 145 HB3 0.31 -0.03 0.14 -0.04 1.99 2.37 2ha1A9 GLU 145 HG2 0.09 -0.04 -0.25 -0.04 2.34 2.10 2ha1A9 GLU 145 HG3 0.05 0.12 -0.06 -0.04 2.34 2.41 2ha1A9 TYR 146 H -0.27 0.46 0.30 -0.55 8.29 8.23 2ha1A9 TYR 146 HA 0.15 0.59 1.10 -0.75 4.56 5.65 2ha1A9 TYR 146 HB2 0.18 -0.04 -0.09 -0.04 3.06 3.07 2ha1A9 TYR 146 HB3 0.12 -0.04 -0.18 -0.04 2.98 2.85 2ha1A9 TYR 146 HD2 0.08 -0.06 -0.26 -0.04 7.15 6.87 2ha1A9 TYR 146 HE2 -0.00 0.02 -0.16 -0.04 6.85 6.67 2ha1A9 GLU 147 H 0.26 0.40 0.31 -0.55 8.60 9.02 2ha1A9 GLU 147 HA 0.15 0.19 0.67 -0.75 4.29 4.55 2ha1A9 GLU 147 HB2 0.05 0.09 -0.20 -0.04 2.09 1.99 2ha1A9 GLU 147 HB3 0.02 0.11 -0.20 -0.04 1.99 1.89 2ha1A9 GLU 147 HG2 0.06 -0.13 -0.51 -0.04 2.34 1.72 2ha1A9 GLU 147 HG3 0.09 -0.01 -0.06 -0.04 2.34 2.32 2ha1A9 LEU 148 H 0.01 0.19 0.02 -0.55 8.37 8.05 2ha1A9 LEU 148 HA -0.49 0.27 0.70 -0.75 4.35 4.08 2ha1A9 LEU 148 HB2 -0.09 -0.12 0.22 -0.04 1.64 1.60 2ha1A9 LEU 148 HB3 -0.20 -0.19 0.17 -0.04 1.64 1.38 2ha1A9 LEU 148 HG -0.13 0.05 0.03 -0.04 1.64 1.55 2ha1A9 LEU 148 HD13 -0.04 0.01 0.06 -0.04 0.93 0.92 2ha1A9 LEU 148 HD23 -1.48 0.03 -0.04 -0.04 0.89 -0.64 2ha1A9 SER 149 H -0.13 0.82 0.40 -0.55 8.46 9.00 2ha1A9 SER 149 HA -0.00 0.13 0.38 -0.75 4.49 4.25 2ha1A9 SER 149 HB2 0.01 0.03 0.05 -0.04 3.95 3.99 2ha1A9 SER 149 HB3 0.02 -0.03 -0.13 -0.04 3.93 3.74 2ha1A9 GLU 150 H -0.09 -0.10 -0.44 -0.55 8.60 7.42 2ha1A9 GLU 150 HA -0.02 0.27 0.88 -0.75 4.29 4.67 2ha1A9 GLU 150 HB2 -0.06 -0.17 0.19 -0.04 2.09 2.02 2ha1A9 GLU 150 HB3 -0.03 0.08 0.02 -0.04 1.99 2.02 2ha1A9 GLU 150 HG2 -0.02 0.09 -0.05 -0.04 2.34 2.33 2ha1A9 GLU 150 HG3 -0.04 -0.11 -0.18 -0.04 2.34 1.96 2ha1A9 GLU 151 H -0.06 0.02 0.11 -0.55 8.60 8.12 2ha1A9 GLU 151 HA -0.02 0.13 0.42 -0.75 4.29 4.07 2ha1A9 GLU 151 HB2 -0.04 -0.12 0.16 -0.04 2.09 2.04 2ha1A9 GLU 151 HB3 -0.01 0.07 0.09 -0.04 1.99 2.10 2ha1A9 GLU 151 HG2 -0.02 0.07 0.07 -0.04 2.34 2.42 2ha1A9 GLU 151 HG3 -0.05 -0.09 0.14 -0.04 2.34 2.31 2ha1A9 GLY 152 H -0.04 0.01 -0.24 -0.55 8.43 7.62 2ha1A9 GLY 152 HA2 -0.00 0.15 0.27 -0.51 4.01 3.91 2ha1A9 GLY 152 HA3 -0.00 0.12 0.47 -0.51 4.01 4.08 2ha1A9 ASP 153 H -0.01 -0.19 -0.37 -0.55 8.40 7.28 2ha1A9 ASP 153 HA 0.01 0.05 0.22 -0.75 4.63 4.16 2ha1A9 ASP 153 HB2 0.02 -0.04 0.11 -0.04 2.71 2.76 2ha1A9 ASP 153 HB3 0.03 -0.09 0.02 -0.04 2.70 2.62 2ha1A9 GLU 154 H 0.02 0.01 0.17 -0.55 8.60 8.26 2ha1A9 GLU 154 HA 0.01 0.27 0.76 -0.75 4.29 4.58 2ha1A9 GLU 154 HB2 0.02 -0.06 0.13 -0.04 2.09 2.14 2ha1A9 GLU 154 HB3 0.02 -0.00 0.12 -0.04 1.99 2.08 2ha1A9 GLU 154 HG2 0.02 -0.01 0.14 -0.04 2.34 2.46 2ha1A9 GLU 154 HG3 0.02 0.00 0.06 -0.04 2.34 2.39 2ha1A9 PRO 155 HA -0.06 0.08 0.40 -0.51 4.44 4.35 2ha1A9 PRO 155 HB2 0.01 0.02 -0.14 -0.04 2.28 2.12 2ha1A9 PRO 155 HB3 0.02 0.00 -0.03 -0.04 2.02 1.97 2ha1A9 PRO 155 HG2 0.02 -0.08 -0.12 -0.04 2.03 1.81 2ha1A9 PRO 155 HG3 0.02 0.00 -0.14 -0.04 2.03 1.88 2ha1A9 PRO 155 HD2 0.02 0.59 0.49 -0.04 3.68 4.74 2ha1A9 PRO 155 HD3 0.02 0.20 0.28 -0.04 3.65 4.11 2ha1A9 GLN 156 H -0.39 0.34 0.30 -0.55 8.47 8.17 2ha1A9 GLN 156 HA -0.05 0.23 0.95 -0.75 4.36 4.74 2ha1A9 GLN 156 HB2 -1.54 -0.03 0.13 -0.04 2.15 0.67 2ha1A9 GLN 156 HB3 -0.20 0.01 0.03 -0.04 2.02 1.83 2ha1A9 GLN 156 HG2 -0.06 0.02 -0.07 -0.04 2.40 2.25 2ha1A9 GLN 156 HG3 -0.15 0.04 -0.39 -0.04 2.39 1.84 2ha1A9 GLN 156 HE21 -0.08 0.15 0.10 -0.04 6.97 7.11 2ha1A9 GLN 156 HE22 0.22 -0.11 -0.02 -0.04 7.69 7.75 2ha1A9 TYR 157 H -0.08 0.26 0.19 -0.55 8.29 8.10 2ha1A9 TYR 157 HA 0.07 0.49 1.18 -0.75 4.56 5.54 2ha1A9 TYR 157 HB2 0.06 -0.06 -0.05 -0.04 3.06 2.96 2ha1A9 TYR 157 HB3 0.02 -0.02 -0.15 -0.04 2.98 2.78 2ha1A9 TYR 157 HD2 0.04 -0.06 -0.13 -0.04 7.15 6.95 2ha1A9 TYR 157 HE2 0.06 0.03 -0.01 -0.04 6.85 6.88 2ha1A9 LEU 158 H 0.22 0.58 0.34 -0.55 8.37 8.97 2ha1A9 LEU 158 HA 0.00 0.16 0.97 -0.75 4.35 4.73 2ha1A9 LEU 158 HB2 0.18 -0.09 0.08 -0.04 1.64 1.77 2ha1A9 LEU 158 HB3 0.12 0.04 -0.01 -0.04 1.64 1.74 2ha1A9 LEU 158 HG 0.27 -0.03 -0.50 -0.04 1.64 1.34 2ha1A9 LEU 158 HD13 0.11 -0.00 -0.13 -0.04 0.93 0.87 2ha1A9 LEU 158 HD23 0.02 0.02 0.02 -0.04 0.89 0.91 2ha1A9 ASP 159 H 0.12 0.19 0.17 -0.55 8.40 8.34 2ha1A9 ASP 159 HA 0.19 0.35 1.11 -0.75 4.63 5.53 2ha1A9 ASP 159 HB2 0.22 -0.05 0.03 -0.04 2.71 2.86 2ha1A9 ASP 159 HB3 0.16 0.01 0.13 -0.04 2.70 2.95 2ha1A9 LEU 160 H 0.24 0.89 0.43 -0.55 8.37 9.38 2ha1A9 LEU 160 HA 0.17 0.20 0.91 -0.75 4.35 4.88 2ha1A9 LEU 160 HB2 0.43 -0.02 -0.05 -0.04 1.64 1.96 2ha1A9 LEU 160 HB3 0.23 -0.00 0.08 -0.04 1.64 1.91 2ha1A9 LEU 160 HG 0.26 -0.03 -0.52 -0.04 1.64 1.31 2ha1A9 LEU 160 HD13 0.46 -0.00 -0.26 -0.04 0.93 1.10 2ha1A9 LEU 160 HD23 0.16 0.04 -0.16 -0.04 0.89 0.88 2ha1A9 PRO 161 HA 0.13 0.22 0.55 -0.51 4.44 4.83 2ha1A9 PRO 161 HB2 0.12 -0.12 0.07 -0.04 2.28 2.31 2ha1A9 PRO 161 HB3 0.10 0.13 0.15 -0.04 2.02 2.36 2ha1A9 PRO 161 HG2 0.12 -0.03 0.06 -0.04 2.03 2.13 2ha1A9 PRO 161 HG3 0.09 0.11 0.09 -0.04 2.03 2.28 2ha1A9 PRO 161 HD2 0.16 0.09 0.25 -0.04 3.68 4.14 2ha1A9 PRO 161 HD3 0.13 0.22 0.23 -0.04 3.65 4.19 2ha1A9 SER 162 H 0.10 0.37 0.04 -0.55 8.46 8.42 2ha1A9 SER 162 HA 0.10 0.04 0.13 -0.75 4.49 4.00 2ha1A9 SER 162 HB2 0.06 0.08 -0.02 -0.04 3.95 4.02 2ha1A9 SER 162 HB3 -0.04 -0.10 -0.58 -0.04 3.93 3.18 2ha1A9 THR 163 H 0.18 -0.08 -0.76 -0.55 8.28 7.06 2ha1A9 THR 163 HA 0.13 0.18 0.61 -0.75 4.39 4.55 2ha1A9 THR 163 HB 0.05 0.00 0.07 -0.04 4.32 4.40 2ha1A9 THR 163 HG23 0.07 0.01 -0.07 -0.04 1.22 1.19 2ha1A9 ALA 164 H 0.26 0.56 -0.27 -0.55 8.40 8.40 2ha1A9 ALA 164 HA -0.04 0.04 0.61 -0.75 4.34 4.20 2ha1A9 ALA 164 HB3 0.15 -0.00 0.06 -0.04 1.41 1.57 2ha1A9 THR 165 H -0.32 0.15 0.17 -0.55 8.28 7.72 2ha1A9 THR 165 HA -1.11 0.17 0.68 -0.75 4.39 3.37 2ha1A9 THR 165 HB -0.54 0.15 0.20 -0.04 4.32 4.09 2ha1A9 THR 165 HG23 -0.18 0.01 -0.26 -0.04 1.22 0.75 2ha1A9 SER 166 H -0.65 0.17 0.06 -0.55 8.46 7.50 2ha1A9 SER 166 HA -1.14 0.20 0.67 -0.75 4.49 3.47 2ha1A9 SER 166 HB2 -0.31 0.05 -0.04 -0.04 3.95 3.61 2ha1A9 SER 166 HB3 -0.45 0.08 -0.24 -0.04 3.93 3.28 2ha1A9 VAL 167 H -0.13 0.72 0.28 -0.55 8.24 8.56 2ha1A9 VAL 167 HA -0.00 0.10 0.67 -0.75 4.13 4.15 2ha1A9 VAL 167 HB 0.29 0.00 -0.35 -0.04 2.12 2.02 2ha1A9 VAL 167 HG13 0.34 0.00 -0.20 -0.04 0.97 1.07 2ha1A9 VAL 167 HG23 0.11 0.01 -0.05 -0.04 0.95 0.98 2ha1A9 ASN 168 H 0.02 0.17 0.13 -0.55 8.53 8.30 2ha1A9 ASN 168 HA 0.02 0.38 1.12 -0.75 4.76 5.53 2ha1A9 ASN 168 HB2 -0.01 -0.04 -0.02 -0.04 2.88 2.77 2ha1A9 ASN 168 HB3 -0.01 -0.02 0.12 -0.04 2.79 2.83 2ha1A9 ASN 168 HD21 0.02 0.78 -0.00 -0.04 7.03 7.78 2ha1A9 ASN 168 HD22 -0.02 -0.13 -0.26 -0.04 7.74 7.30 2ha1A9 ILE 169 H -0.01 0.66 0.30 -0.55 8.25 8.65 2ha1A9 ILE 169 HA -0.18 0.21 0.79 -0.75 4.18 4.24 2ha1A9 ILE 169 HB -0.30 -0.08 0.14 -0.04 1.89 1.60 2ha1A9 ILE 169 HG12 -0.07 0.00 -0.33 -0.04 1.49 1.06 2ha1A9 ILE 169 HG13 0.02 0.00 -0.08 -0.04 1.21 1.11 2ha1A9 ILE 169 HG23 -1.06 0.03 -0.12 -0.04 0.93 -0.26 2ha1A9 ILE 169 HD13 -0.13 -0.00 -0.17 -0.04 0.88 0.53 2ha1A9 PRO 170 HA -0.15 0.03 0.55 -0.51 4.44 4.37 2ha1A9 PRO 170 HB2 -0.06 0.28 0.13 -0.04 2.28 2.58 2ha1A9 PRO 170 HB3 -0.06 -0.07 0.05 -0.04 2.02 1.90 2ha1A9 PRO 170 HG2 -0.05 0.11 -0.07 -0.04 2.03 1.97 2ha1A9 PRO 170 HG3 -0.04 -0.01 -0.00 -0.04 2.03 1.94 2ha1A9 PRO 170 HD2 -0.12 0.06 0.16 -0.04 3.68 3.74 2ha1A9 PRO 170 HD3 -0.08 0.50 0.27 -0.04 3.65 4.31 2ha1A9 ASP 171 H -0.09 0.25 0.19 -0.55 8.40 8.20 2ha1A9 ASP 171 HA -0.06 0.01 0.32 -0.75 4.63 4.15 2ha1A9 ASP 171 HB2 -0.03 0.19 -0.03 -0.04 2.71 2.79 2ha1A9 ASP 171 HB3 -0.01 -0.10 0.21 -0.04 2.70 2.76 2ha1A9 LEU 172 H -0.22 0.13 -0.33 -0.55 8.37 7.41 2ha1A9 LEU 172 HA -0.34 0.08 0.48 -0.75 4.35 3.82 2ha1A9 LEU 172 HB2 -0.48 0.05 -0.36 -0.04 1.64 0.81 2ha1A9 LEU 172 HB3 -0.82 -0.08 -0.14 -0.04 1.64 0.56 2ha1A9 LEU 172 HG -0.50 0.04 -0.36 -0.04 1.64 0.78 2ha1A9 LEU 172 HD13 -1.34 -0.01 -0.09 -0.04 0.93 -0.55 2ha1A9 LEU 172 HD23 -0.75 -0.01 -0.32 -0.04 0.89 -0.24 2ha1A9 LEU 173 H 0.11 0.10 0.03 -0.55 8.37 8.06 2ha1A9 LEU 173 HA 0.04 0.16 0.59 -0.75 4.35 4.39 2ha1A9 LEU 173 HB2 0.31 -0.09 0.11 -0.04 1.64 1.93 2ha1A9 LEU 173 HB3 0.11 0.07 -0.06 -0.04 1.64 1.71 2ha1A9 LEU 173 HG 0.10 0.07 -0.12 -0.04 1.64 1.65 2ha1A9 LEU 173 HD13 0.11 -0.02 -0.01 -0.04 0.93 0.98 2ha1A9 LEU 173 HD23 0.05 0.01 -0.03 -0.04 0.89 0.87 2ha1A9 PRO 174 HA 0.05 -0.05 0.39 -0.51 4.44 4.32 2ha1A9 PRO 174 HB2 0.03 0.05 -0.00 -0.04 2.28 2.31 2ha1A9 PRO 174 HB3 0.02 -0.03 0.09 -0.04 2.02 2.07 2ha1A9 PRO 174 HG2 0.01 0.02 0.06 -0.04 2.03 2.08 2ha1A9 PRO 174 HG3 -0.01 -0.02 0.01 -0.04 2.03 1.98 2ha1A9 PRO 174 HD2 0.02 0.07 0.18 -0.04 3.68 3.91 2ha1A9 PRO 174 HD3 -0.01 0.51 0.30 -0.04 3.65 4.41 2ha1A9 GLY 175 H 0.08 0.16 0.19 -0.55 8.43 8.31 2ha1A9 GLY 175 HA2 0.06 0.09 0.29 -0.51 4.01 3.95 2ha1A9 GLY 175 HA3 0.04 0.07 0.51 -0.51 4.01 4.12 2ha1A9 ARG 176 H 0.14 0.13 -0.02 -0.55 8.46 8.16 2ha1A9 ARG 176 HA 0.01 0.14 0.92 -0.75 4.34 4.65 2ha1A9 ARG 176 HB2 0.23 0.25 0.03 -0.04 1.90 2.37 2ha1A9 ARG 176 HB3 -0.22 -0.12 0.02 -0.04 1.80 1.44 2ha1A9 ARG 176 HG2 0.05 0.10 -0.73 -0.04 1.67 1.05 2ha1A9 ARG 176 HG3 0.05 -0.06 -0.15 -0.04 1.67 1.48 2ha1A9 ARG 176 HD2 -0.05 -0.08 0.12 -0.04 3.22 3.17 2ha1A9 ARG 176 HD3 0.00 0.08 -0.06 -0.04 3.22 3.20 2ha1A9 LYS 177 H -0.08 0.10 0.20 -0.55 8.42 8.09 2ha1A9 LYS 177 HA 0.18 0.34 1.13 -0.75 4.32 5.21 2ha1A9 LYS 177 HB2 0.03 0.02 0.03 -0.04 1.87 1.91 2ha1A9 LYS 177 HB3 -0.01 -0.11 0.11 -0.04 1.79 1.74 2ha1A9 LYS 177 HG2 0.07 0.00 -0.12 -0.04 1.46 1.37 2ha1A9 LYS 177 HG3 0.09 0.09 -0.13 -0.04 1.46 1.46 2ha1A9 LYS 177 HD2 0.03 -0.00 -0.07 -0.04 1.69 1.61 2ha1A9 LYS 177 HD3 0.02 -0.00 -0.08 -0.04 1.68 1.58 2ha1A9 LYS 177 HE2 0.04 -0.02 -0.09 -0.04 2.99 2.87 2ha1A9 LYS 177 HE3 0.04 -0.01 -0.18 -0.04 2.99 2.80 2ha1A9 TYR 178 H 0.39 0.70 0.44 -0.55 8.29 9.27 2ha1A9 TYR 178 HA 0.13 0.21 1.10 -0.75 4.56 5.25 2ha1A9 TYR 178 HB2 0.41 -0.01 0.02 -0.04 3.06 3.43 2ha1A9 TYR 178 HB3 0.25 0.04 -0.11 -0.04 2.98 3.12 2ha1A9 TYR 178 HD2 0.19 0.03 -0.30 -0.04 7.15 7.03 2ha1A9 TYR 178 HE2 0.05 0.15 -0.10 -0.04 6.85 6.91 2ha1A9 ILE 179 H 0.23 0.72 0.37 -0.55 8.25 9.01 2ha1A9 ILE 179 HA 0.13 0.10 0.99 -0.75 4.18 4.64 2ha1A9 ILE 179 HB 0.11 -0.01 0.10 -0.04 1.89 2.05 2ha1A9 ILE 179 HG12 0.06 -0.00 -0.10 -0.04 1.49 1.41 2ha1A9 ILE 179 HG13 0.07 -0.10 -0.15 -0.04 1.21 1.00 2ha1A9 ILE 179 HG23 0.07 0.01 -0.12 -0.04 0.93 0.85 2ha1A9 ILE 179 HD13 0.04 0.02 -0.07 -0.04 0.88 0.83 2ha1A9 VAL 180 H 0.11 0.65 0.38 -0.55 8.24 8.83 2ha1A9 VAL 180 HA 0.18 0.38 1.17 -0.75 4.13 5.10 2ha1A9 VAL 180 HB 0.07 0.05 0.14 -0.04 2.12 2.35 2ha1A9 VAL 180 HG13 0.10 -0.01 -0.15 -0.04 0.97 0.87 2ha1A9 VAL 180 HG23 0.22 -0.05 -0.26 -0.04 0.95 0.81 2ha1A9 ASN 181 H 0.07 0.60 0.35 -0.55 8.53 9.00 2ha1A9 ASN 181 HA -0.19 0.25 1.14 -0.75 4.76 5.21 2ha1A9 ASN 181 HB2 0.11 0.04 0.05 -0.04 2.88 3.04 2ha1A9 ASN 181 HB3 -0.47 -0.02 -0.04 -0.04 2.79 2.22 2ha1A9 ASN 181 HD21 0.22 0.00 -0.06 -0.04 7.03 7.15 2ha1A9 ASN 181 HD22 0.04 -0.01 -0.05 -0.04 7.74 7.68 2ha1A9 VAL 182 H -0.41 0.87 0.39 -0.55 8.24 8.53 2ha1A9 VAL 182 HA -0.45 0.22 0.99 -0.75 4.13 4.14 2ha1A9 VAL 182 HB -0.70 -0.11 0.13 -0.04 2.12 1.40 2ha1A9 VAL 182 HG13 -2.03 0.00 -0.23 -0.04 0.97 -1.33 2ha1A9 VAL 182 HG23 -0.50 0.00 -0.18 -0.04 0.95 0.23 2ha1A9 TYR 183 H -0.08 0.78 0.38 -0.55 8.29 8.82 2ha1A9 TYR 183 HA -0.06 0.28 0.95 -0.75 4.56 4.97 2ha1A9 TYR 183 HB2 -0.03 0.01 0.05 -0.04 3.06 3.05 2ha1A9 TYR 183 HB3 -0.03 -0.08 -0.11 -0.04 2.98 2.71 2ha1A9 TYR 183 HD2 -0.01 0.05 -0.20 -0.04 7.15 6.96 2ha1A9 TYR 183 HE2 0.02 0.02 -0.07 -0.04 6.85 6.77 2ha1A9 GLN 184 H 0.07 0.47 0.31 -0.55 8.47 8.78 2ha1A9 GLN 184 HA -0.24 0.18 1.01 -0.75 4.36 4.56 2ha1A9 GLN 184 HB2 -0.36 0.06 0.02 -0.04 2.15 1.83 2ha1A9 GLN 184 HB3 0.16 -0.01 0.03 -0.04 2.02 2.16 2ha1A9 GLN 184 HG2 -0.01 -0.10 0.15 -0.04 2.40 2.40 2ha1A9 GLN 184 HG3 -0.09 -0.02 -0.38 -0.04 2.39 1.86 2ha1A9 GLN 184 HE21 0.04 0.16 -0.19 -0.04 6.97 6.95 2ha1A9 GLN 184 HE22 0.01 -0.05 -0.12 -0.04 7.69 7.49 2ha1A9 ILE 185 H -0.32 0.84 0.36 -0.55 8.25 8.59 2ha1A9 ILE 185 HA -0.09 0.38 0.78 -0.75 4.18 4.49 2ha1A9 ILE 185 HB -0.10 0.03 -0.16 -0.04 1.89 1.62 2ha1A9 ILE 185 HG12 -0.20 -0.11 0.36 -0.04 1.49 1.50 2ha1A9 ILE 185 HG13 -0.12 0.03 -0.20 -0.04 1.21 0.88 2ha1A9 ILE 185 HG23 -0.05 0.01 -0.37 -0.04 0.93 0.48 2ha1A9 ILE 185 HD13 -0.04 0.01 -0.36 -0.04 0.88 0.44 2ha1A9 SER 186 H -0.09 0.66 0.24 -0.55 8.46 8.72 2ha1A9 SER 186 HA -0.09 0.22 0.55 -0.75 4.49 4.42 2ha1A9 SER 186 HB2 -0.06 0.00 0.11 -0.04 3.95 3.96 2ha1A9 SER 186 HB3 -0.06 0.13 0.02 -0.04 3.93 3.98 2ha1A9 GLU 187 H -0.07 0.32 0.19 -0.55 8.60 8.50 2ha1A9 GLU 187 HA -0.12 0.11 0.36 -0.75 4.29 3.89 2ha1A9 GLU 187 HB2 -0.04 0.10 0.16 -0.04 2.09 2.27 2ha1A9 GLU 187 HB3 -0.05 -0.03 0.05 -0.04 1.99 1.91 2ha1A9 GLU 187 HG2 -0.01 -0.01 0.04 -0.04 2.34 2.32 2ha1A9 GLU 187 HG3 -0.07 0.05 0.07 -0.04 2.34 2.34 2ha1A9 ASP 188 H -0.10 -0.10 -0.64 -0.55 8.40 7.01 2ha1A9 ASP 188 HA -0.13 0.31 0.58 -0.75 4.63 4.63 2ha1A9 ASP 188 HB2 -0.09 -0.12 -0.03 -0.04 2.71 2.43 2ha1A9 ASP 188 HB3 -0.11 0.08 0.04 -0.04 2.70 2.68 2ha1A9 GLY 189 H -0.14 0.52 -0.32 -0.55 8.43 7.94 2ha1A9 GLY 189 HA2 -0.15 0.02 0.14 -0.51 4.01 3.51 2ha1A9 GLY 189 HA3 -0.16 0.12 0.54 -0.51 4.01 4.00 2ha1A9 GLU 190 H -0.10 -0.11 -0.17 -0.55 8.60 7.68 2ha1A9 GLU 190 HA -0.08 0.20 0.60 -0.75 4.29 4.25 2ha1A9 GLU 190 HB2 -0.06 -0.15 0.04 -0.04 2.09 1.88 2ha1A9 GLU 190 HB3 -0.05 0.10 -0.04 -0.04 1.99 1.96 2ha1A9 GLU 190 HG2 -0.07 0.12 -0.06 -0.04 2.34 2.28 2ha1A9 GLU 190 HG3 -0.09 -0.01 -0.23 -0.04 2.34 1.97 2ha1A9 GLN 191 H -0.06 0.21 0.18 -0.55 8.47 8.25 2ha1A9 GLN 191 HA -0.01 0.41 0.87 -0.75 4.36 4.87 2ha1A9 GLN 191 HB2 -0.09 0.03 0.06 -0.04 2.15 2.11 2ha1A9 GLN 191 HB3 -0.02 -0.05 -0.10 -0.04 2.02 1.81 2ha1A9 GLN 191 HG2 -0.05 -0.00 -0.31 -0.04 2.40 2.01 2ha1A9 GLN 191 HG3 -0.09 0.08 -0.23 -0.04 2.39 2.11 2ha1A9 GLN 191 HE21 -0.23 -0.01 -0.06 -0.04 6.97 6.62 2ha1A9 GLN 191 HE22 -0.15 -0.02 -0.12 -0.04 7.69 7.37 2ha1A9 SER 192 H 0.08 0.28 0.23 -0.55 8.46 8.51 2ha1A9 SER 192 HA 0.09 0.16 0.88 -0.75 4.49 4.86 2ha1A9 SER 192 HB2 0.03 -0.03 0.05 -0.04 3.95 3.96 2ha1A9 SER 192 HB3 0.04 0.07 -0.04 -0.04 3.93 3.96 2ha1A9 LEU 193 H 0.13 0.17 0.11 -0.55 8.37 8.24 2ha1A9 LEU 193 HA -0.19 0.15 0.56 -0.75 4.35 4.12 2ha1A9 LEU 193 HB2 0.17 0.03 0.07 -0.04 1.64 1.87 2ha1A9 LEU 193 HB3 0.03 0.01 0.15 -0.04 1.64 1.79 2ha1A9 LEU 193 HG -0.13 -0.04 -0.35 -0.04 1.64 1.08 2ha1A9 LEU 193 HD13 -0.50 0.02 -0.08 -0.04 0.93 0.33 2ha1A9 LEU 193 HD23 -0.01 0.01 -0.07 -0.04 0.89 0.77 2ha1A9 ILE 194 H -0.20 0.59 0.50 -0.55 8.25 8.59 2ha1A9 ILE 194 HA -0.01 0.19 0.92 -0.75 4.18 4.52 2ha1A9 ILE 194 HB 0.05 -0.02 0.17 -0.04 1.89 2.05 2ha1A9 ILE 194 HG12 -0.24 0.22 0.03 -0.04 1.49 1.46 2ha1A9 ILE 194 HG13 -0.22 -0.02 -0.16 -0.04 1.21 0.77 2ha1A9 ILE 194 HG23 0.06 -0.01 -0.12 -0.04 0.93 0.82 2ha1A9 ILE 194 HD13 -0.17 0.01 -0.13 -0.04 0.88 0.55 2ha1A9 LEU 195 H -0.23 0.22 0.24 -0.55 8.37 8.05 2ha1A9 LEU 195 HA -0.04 0.13 0.67 -0.75 4.35 4.36 2ha1A9 LEU 195 HB2 0.04 0.07 -0.15 -0.04 1.64 1.56 2ha1A9 LEU 195 HB3 -0.12 -0.09 0.03 -0.04 1.64 1.43 2ha1A9 LEU 195 HG -0.00 0.01 -0.31 -0.04 1.64 1.29 2ha1A9 LEU 195 HD13 0.04 0.04 0.09 -0.04 0.93 1.05 2ha1A9 LEU 195 HD23 0.17 -0.00 -0.10 -0.04 0.89 0.91 2ha1A9 SER 196 H -0.04 0.25 0.13 -0.55 8.46 8.25 2ha1A9 SER 196 HA -0.07 0.34 1.17 -0.75 4.49 5.17 2ha1A9 SER 196 HB2 -0.07 -0.02 -0.03 -0.04 3.95 3.78 2ha1A9 SER 196 HB3 -0.03 -0.02 0.13 -0.04 3.93 3.96 2ha1A9 THR 197 H 0.00 0.83 0.39 -0.55 8.28 8.95 2ha1A9 THR 197 HA 0.00 0.09 0.74 -0.75 4.39 4.47 2ha1A9 THR 197 HB 0.00 -0.00 -0.26 -0.04 4.32 4.02 2ha1A9 THR 197 HG23 -0.00 0.01 -0.14 -0.04 1.22 1.04 2ha1A9 SER 198 H 0.01 0.16 0.24 -0.55 8.46 8.32 2ha1A9 SER 198 HA 0.08 0.24 1.19 -0.75 4.49 5.24 2ha1A9 SER 198 HB2 0.07 0.06 0.09 -0.04 3.95 4.13 2ha1A9 SER 198 HB3 0.04 -0.04 0.04 -0.04 3.93 3.94 2ha1A9 GLN 199 H 0.13 0.63 0.42 -0.55 8.47 9.11 2ha1A9 GLN 199 HA -0.06 0.14 0.77 -0.75 4.36 4.46 2ha1A9 GLN 199 HB2 -0.47 -0.00 -0.04 -0.04 2.15 1.60 2ha1A9 GLN 199 HB3 -0.62 -0.00 -0.02 -0.04 2.02 1.34 2ha1A9 GLN 199 HG2 -0.22 0.10 0.02 -0.04 2.40 2.26 2ha1A9 GLN 199 HG3 -0.21 -0.04 -0.58 -0.04 2.39 1.52 2ha1A9 GLN 199 HE21 -0.26 -0.00 -0.09 -0.04 6.97 6.57 2ha1A9 GLN 199 HE22 -0.18 0.02 -0.09 -0.04 7.69 7.39 2ha1A9 THR 200 H 0.02 0.21 0.11 -0.55 8.28 8.07 2ha1A9 THR 200 HA 0.22 0.21 1.01 -0.75 4.39 5.08 2ha1A9 THR 200 HB 0.08 0.02 0.13 -0.04 4.32 4.51 2ha1A9 THR 200 HG23 0.08 0.01 -0.17 -0.04 1.22 1.09 2ha1A9 THR 201 H 0.41 0.47 0.13 -0.55 8.28 8.74 2ha1A9 THR 201 HA 0.38 0.15 0.18 -0.75 4.39 4.34 2ha1A9 THR 201 HB 0.06 -0.04 0.08 -0.04 4.32 4.38 2ha1A9 THR 201 HG23 -0.05 0.11 -0.04 -0.04 1.22 1.20