============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 33 rings ring int. center anis. iso. TYR 27 0.840 -21.353 7.523 22.458 -99.200 -91.000 PHE 29 1.000 -21.263 13.031 18.724 -99.200 -91.000 PHE 32 1.000 -22.594 9.049 27.645 -99.200 -91.000 HIS 35 0.900 -12.830 15.090 27.932 -99.200 -91.000 TRP 36 1.040 -10.729 15.775 20.097 -99.200 -91.000 TRP6 36 1.020 -10.393 14.475 18.148 -99.200 -91.000 TRP 47 1.040 -7.997 16.570 28.838 -99.200 -91.000 TRP6 47 1.020 -8.711 18.769 29.326 -99.200 -91.000 TRP 50 1.040 -14.003 19.845 28.216 -99.200 -91.000 TRP6 50 1.020 -16.346 19.898 28.564 -99.200 -91.000 TYR 60 0.840 -9.912 24.530 21.686 -99.200 -91.000 PHE 64 1.000 -2.082 19.881 23.363 -99.200 -91.000 PHE 68 1.000 -2.996 22.044 18.405 -99.200 -91.000 PHE 70 1.000 -10.501 20.243 21.160 -99.200 -91.000 TYR 80 0.840 -15.821 16.206 11.406 -99.200 -91.000 TYR 94 0.840 -2.405 15.136 17.176 -99.200 -91.000 PHE 95 1.000 -4.082 7.332 21.258 -99.200 -91.000 PHE 99 1.000 -14.208 12.962 31.730 -99.200 -91.000 TYR 104 0.840 -14.438 5.328 34.016 -99.200 -91.000 PHE 105 1.000 -10.465 10.774 28.887 -99.200 -91.000 TRP 108 1.040 -9.256 5.520 25.850 -99.200 -91.000 TRP6 108 1.020 -7.658 7.219 26.214 -99.200 -91.000 TYR 127 0.840 14.544 -5.607 -2.766 -99.200 -91.000 TYR 150 0.840 8.154 2.003 4.604 -99.200 -91.000 PHE 151 1.000 8.243 10.520 4.533 -99.200 -91.000 TRP 159 1.040 5.382 -13.074 7.388 -99.200 -91.000 TRP6 159 1.020 7.161 -13.610 5.931 -99.200 -91.000 HIS 169 0.900 9.756 -12.373 16.927 -99.200 -91.000 PHE 171 1.000 13.008 -7.761 13.841 -99.200 -91.000 TYR 180 0.840 9.759 6.026 8.182 -99.200 -91.000 TRP 193 1.040 9.979 -22.553 2.576 -99.200 -91.000 TRP6 193 1.020 12.303 -22.271 2.211 -99.200 -91.000 HIS 204 0.900 4.114 3.354 1.449 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n64H1 GLN 1 HA 0.03 -0.06 0.20 -0.75 4.36 3.77 1n64H1 GLN 1 HB2 0.02 -0.01 0.08 -0.04 2.15 2.19 1n64H1 GLN 1 HB3 0.02 -0.14 0.15 -0.04 2.02 2.01 1n64H1 GLN 1 HG2 0.04 0.04 -0.11 -0.04 2.40 2.33 1n64H1 GLN 1 HG3 0.02 -0.02 0.02 -0.04 2.39 2.37 1n64H1 GLN 1 HE21 0.02 -0.03 0.01 -0.04 6.97 6.93 1n64H1 GLN 1 HE22 0.04 0.08 0.00 -0.04 7.69 7.77 1n64H1 ILE 2 H 0.03 0.08 0.12 -0.55 8.25 7.93 1n64H1 ILE 2 HA 0.11 0.23 0.82 -0.75 4.18 4.59 1n64H1 ILE 2 HB 0.01 -0.03 0.08 -0.04 1.89 1.92 1n64H1 ILE 2 HG12 -0.04 -0.07 -0.07 -0.04 1.49 1.27 1n64H1 ILE 2 HG13 0.12 0.09 -0.14 -0.04 1.21 1.24 1n64H1 ILE 2 HG23 0.18 -0.02 -0.12 -0.04 0.93 0.93 1n64H1 ILE 2 HD13 0.01 -0.04 0.01 -0.04 0.88 0.83 1n64H1 GLN 3 H 0.11 0.61 0.40 -0.55 8.47 9.05 1n64H1 GLN 3 HA 0.06 0.17 0.86 -0.75 4.36 4.70 1n64H1 GLN 3 HB2 0.04 0.06 -0.25 -0.04 2.15 1.96 1n64H1 GLN 3 HB3 0.03 -0.04 -0.13 -0.04 2.02 1.85 1n64H1 GLN 3 HG2 0.04 -0.07 0.06 -0.04 2.40 2.39 1n64H1 GLN 3 HG3 0.04 0.11 -0.05 -0.04 2.39 2.44 1n64H1 GLN 3 HE21 0.02 -0.03 -0.04 -0.04 6.97 6.87 1n64H1 GLN 3 HE22 0.03 0.02 -0.02 -0.04 7.69 7.68 1n64H1 LEU 4 H 0.05 0.29 0.10 -0.55 8.37 8.26 1n64H1 LEU 4 HA 0.04 0.43 0.78 -0.75 4.35 4.84 1n64H1 LEU 4 HB2 0.04 0.11 -0.13 -0.04 1.64 1.61 1n64H1 LEU 4 HB3 -0.01 -0.05 -0.19 -0.04 1.64 1.35 1n64H1 LEU 4 HG 0.07 -0.05 -0.48 -0.04 1.64 1.13 1n64H1 LEU 4 HD13 -0.08 -0.03 -0.43 -0.04 0.93 0.35 1n64H1 LEU 4 HD23 0.14 0.05 -0.16 -0.04 0.89 0.87 1n64H1 VAL 5 H 0.01 0.55 0.23 -0.55 8.24 8.48 1n64H1 VAL 5 HA 0.03 0.13 0.93 -0.75 4.13 4.47 1n64H1 VAL 5 HB 0.00 -0.05 0.12 -0.04 2.12 2.15 1n64H1 VAL 5 HG13 0.01 0.02 -0.07 -0.04 0.97 0.89 1n64H1 VAL 5 HG23 0.01 0.03 -0.08 -0.04 0.95 0.87 1n64H1 GLN 6 H 0.04 0.17 0.23 -0.55 8.47 8.36 1n64H1 GLN 6 HA 0.05 0.24 1.08 -0.75 4.36 4.98 1n64H1 GLN 6 HB2 0.05 -0.19 0.13 -0.04 2.15 2.10 1n64H1 GLN 6 HB3 0.07 0.24 -0.06 -0.04 2.02 2.24 1n64H1 GLN 6 HG2 0.11 0.34 0.18 -0.04 2.40 2.98 1n64H1 GLN 6 HG3 0.01 -0.12 -0.10 -0.04 2.39 2.14 1n64H1 GLN 6 HE21 0.18 0.41 0.21 -0.04 6.97 7.74 1n64H1 GLN 6 HE22 0.29 0.06 -0.02 -0.04 7.69 7.99 1n64H1 SER 7 H 0.08 0.18 0.22 -0.55 8.46 8.39 1n64H1 SER 7 HA 0.04 -0.00 0.39 -0.75 4.49 4.17 1n64H1 SER 7 HB2 0.05 0.08 0.15 -0.04 3.95 4.19 1n64H1 SER 7 HB3 0.08 -0.10 0.21 -0.04 3.93 4.07 1n64H1 GLY 8 H 0.02 0.00 0.16 -0.55 8.43 8.07 1n64H1 GLY 8 HA2 0.01 0.11 0.44 -0.51 4.01 4.06 1n64H1 GLY 8 HA3 0.01 -0.01 0.38 -0.51 4.01 3.88 1n64H1 PRO 9 HA 0.02 0.27 0.53 -0.51 4.44 4.74 1n64H1 PRO 9 HB2 -0.02 -0.03 0.03 -0.04 2.28 2.22 1n64H1 PRO 9 HB3 -0.01 0.00 0.08 -0.04 2.02 2.05 1n64H1 PRO 9 HG2 -0.02 0.00 0.10 -0.04 2.03 2.07 1n64H1 PRO 9 HG3 -0.01 0.03 0.15 -0.04 2.03 2.16 1n64H1 PRO 9 HD2 -0.02 0.06 0.20 -0.04 3.68 3.89 1n64H1 PRO 9 HD3 -0.01 0.12 0.26 -0.04 3.65 3.99 1n64H1 GLU 10 H 0.03 0.79 0.46 -0.55 8.60 9.33 1n64H1 GLU 10 HA 0.01 0.17 0.99 -0.75 4.29 4.72 1n64H1 GLU 10 HB2 0.03 -0.03 0.13 -0.04 2.09 2.18 1n64H1 GLU 10 HB3 0.02 -0.06 -0.03 -0.04 1.99 1.87 1n64H1 GLU 10 HG2 0.02 0.25 -0.20 -0.04 2.34 2.37 1n64H1 GLU 10 HG3 0.01 -0.07 -0.09 -0.04 2.34 2.14 1n64H1 LEU 11 H 0.03 0.25 0.10 -0.55 8.37 8.21 1n64H1 LEU 11 HA 0.06 0.20 1.01 -0.75 4.35 4.86 1n64H1 LEU 11 HB2 0.03 -0.05 -0.07 -0.04 1.64 1.50 1n64H1 LEU 11 HB3 0.06 0.00 0.20 -0.04 1.64 1.86 1n64H1 LEU 11 HG 0.04 -0.09 -0.04 -0.04 1.64 1.51 1n64H1 LEU 11 HD13 0.24 0.01 -0.04 -0.04 0.93 1.10 1n64H1 LEU 11 HD23 0.21 0.04 -0.18 -0.04 0.89 0.92 1n64H1 LYS 12 H 0.06 0.56 0.21 -0.55 8.42 8.70 1n64H1 LYS 12 HA 0.04 0.15 0.90 -0.75 4.32 4.65 1n64H1 LYS 12 HB2 0.02 -0.03 -0.14 -0.04 1.87 1.69 1n64H1 LYS 12 HB3 0.01 0.05 -0.07 -0.04 1.79 1.73 1n64H1 LYS 12 HG2 0.01 -0.11 -0.34 -0.04 1.46 0.99 1n64H1 LYS 12 HG3 -0.01 -0.02 -0.29 -0.04 1.46 1.11 1n64H1 LYS 12 HD2 -0.00 -0.01 -0.02 -0.04 1.69 1.62 1n64H1 LYS 12 HD3 0.01 0.12 0.03 -0.04 1.68 1.80 1n64H1 LYS 12 HE2 0.00 -0.05 -0.04 -0.04 2.99 2.86 1n64H1 LYS 12 HE3 -0.01 0.00 0.05 -0.04 2.99 2.99 1n64H1 LYS 13 H 0.02 0.08 0.15 -0.55 8.42 8.13 1n64H1 LYS 13 HA 0.05 0.27 0.80 -0.75 4.32 4.68 1n64H1 LYS 13 HB2 0.02 0.01 0.09 -0.04 1.87 1.94 1n64H1 LYS 13 HB3 0.03 0.08 0.08 -0.04 1.79 1.94 1n64H1 LYS 13 HG2 0.01 -0.11 0.12 -0.04 1.46 1.44 1n64H1 LYS 13 HG3 0.01 0.11 -0.09 -0.04 1.46 1.44 1n64H1 LYS 13 HD2 0.00 -0.04 0.03 -0.04 1.69 1.64 1n64H1 LYS 13 HD3 0.00 0.01 0.02 -0.04 1.68 1.68 1n64H1 LYS 13 HE2 0.01 -0.01 0.02 -0.04 2.99 2.97 1n64H1 LYS 13 HE3 0.02 0.08 0.02 -0.04 2.99 3.07 1n64H1 PRO 14 HA 0.01 0.21 0.31 -0.51 4.44 4.46 1n64H1 PRO 14 HB2 0.00 0.01 0.02 -0.04 2.28 2.27 1n64H1 PRO 14 HB3 0.01 -0.00 0.09 -0.04 2.02 2.07 1n64H1 PRO 14 HG2 0.01 0.02 -0.01 -0.04 2.03 2.02 1n64H1 PRO 14 HG3 0.03 0.01 -0.11 -0.04 2.03 1.91 1n64H1 PRO 14 HD2 0.01 0.11 0.07 -0.04 3.68 3.83 1n64H1 PRO 14 HD3 0.03 0.10 -0.10 -0.04 3.65 3.64 1n64H1 GLY 15 H -0.01 0.82 0.15 -0.55 8.43 8.84 1n64H1 GLY 15 HA2 -0.03 -0.04 0.34 -0.51 4.01 3.77 1n64H1 GLY 15 HA3 -0.02 0.10 0.62 -0.51 4.01 4.20 1n64H1 GLU 16 H -0.01 0.38 -0.47 -0.55 8.60 7.95 1n64H1 GLU 16 HA -0.03 0.02 0.43 -0.75 4.29 3.97 1n64H1 GLU 16 HB2 -0.01 0.08 0.11 -0.04 2.09 2.24 1n64H1 GLU 16 HB3 -0.02 0.07 0.04 -0.04 1.99 2.04 1n64H1 GLU 16 HG2 -0.01 -0.01 0.06 -0.04 2.34 2.34 1n64H1 GLU 16 HG3 -0.01 -0.00 0.09 -0.04 2.34 2.38 1n64H1 THR 17 H -0.04 0.17 0.25 -0.55 8.28 8.11 1n64H1 THR 17 HA -0.08 0.30 1.04 -0.75 4.39 4.89 1n64H1 THR 17 HB -0.10 0.08 0.04 -0.04 4.32 4.31 1n64H1 THR 17 HG23 -0.07 -0.11 0.03 -0.04 1.22 1.04 1n64H1 VAL 18 H -0.10 0.56 0.31 -0.55 8.24 8.46 1n64H1 VAL 18 HA -0.04 0.19 0.88 -0.75 4.13 4.40 1n64H1 VAL 18 HB -0.04 0.01 -0.19 -0.04 2.12 1.86 1n64H1 VAL 18 HG13 -0.10 0.02 -0.12 -0.04 0.97 0.73 1n64H1 VAL 18 HG23 -0.03 0.02 -0.05 -0.04 0.95 0.84 1n64H1 LYS 19 H -0.03 0.32 0.17 -0.55 8.42 8.32 1n64H1 LYS 19 HA -0.06 0.32 0.97 -0.75 4.32 4.79 1n64H1 LYS 19 HB2 -0.06 -0.01 -0.18 -0.04 1.87 1.58 1n64H1 LYS 19 HB3 -0.04 -0.02 0.02 -0.04 1.79 1.71 1n64H1 LYS 19 HG2 0.05 0.04 -0.25 -0.04 1.46 1.26 1n64H1 LYS 19 HG3 -0.02 -0.01 -0.19 -0.04 1.46 1.20 1n64H1 LYS 19 HD2 -0.11 -0.01 -0.12 -0.04 1.69 1.41 1n64H1 LYS 19 HD3 -0.15 -0.01 -0.12 -0.04 1.68 1.36 1n64H1 LYS 19 HE2 -0.67 -0.00 -0.17 -0.04 2.99 2.11 1n64H1 LYS 19 HE3 -0.15 -0.02 -0.17 -0.04 2.99 2.60 1n64H1 ILE 20 H -0.02 0.62 0.36 -0.55 8.25 8.67 1n64H1 ILE 20 HA 0.09 0.18 0.97 -0.75 4.18 4.66 1n64H1 ILE 20 HB 0.11 0.01 0.14 -0.04 1.89 2.12 1n64H1 ILE 20 HG12 -0.12 0.06 0.09 -0.04 1.49 1.48 1n64H1 ILE 20 HG13 0.17 -0.05 -0.24 -0.04 1.21 1.05 1n64H1 ILE 20 HG23 -0.01 0.03 -0.20 -0.04 0.93 0.71 1n64H1 ILE 20 HD13 0.15 0.01 -0.06 -0.04 0.88 0.94 1n64H1 SER 21 H 0.14 0.09 0.26 -0.55 8.46 8.40 1n64H1 SER 21 HA 0.10 0.36 1.17 -0.75 4.49 5.37 1n64H1 SER 21 HB2 -0.13 -0.04 0.05 -0.04 3.95 3.79 1n64H1 SER 21 HB3 0.23 0.01 -0.10 -0.04 3.93 4.03 1n64H1 CYS 22 H -0.10 0.24 0.17 -0.55 8.50 8.26 1n64H1 CYS 22 HA 0.00 0.24 0.67 -0.75 4.58 4.73 1n64H1 CYS 22 HB2 -0.09 0.06 -0.17 -0.04 2.97 2.74 1n64H1 CYS 22 HB3 -0.02 0.01 0.07 -0.04 2.97 2.98 1n64H1 LYS 23 H -0.03 0.62 0.29 -0.55 8.42 8.75 1n64H1 LYS 23 HA -0.13 0.19 1.07 -0.75 4.32 4.70 1n64H1 LYS 23 HB2 -0.06 -0.08 0.09 -0.04 1.87 1.79 1n64H1 LYS 23 HB3 -0.04 -0.09 0.17 -0.04 1.79 1.79 1n64H1 LYS 23 HG2 -0.10 0.18 -0.07 -0.04 1.46 1.43 1n64H1 LYS 23 HG3 -0.14 0.14 0.05 -0.04 1.46 1.47 1n64H1 LYS 23 HD2 -0.04 -0.09 -0.00 -0.04 1.69 1.52 1n64H1 LYS 23 HD3 -0.04 -0.05 -0.02 -0.04 1.68 1.52 1n64H1 LYS 23 HE2 -0.08 0.03 0.05 -0.04 2.99 2.95 1n64H1 LYS 23 HE3 -0.05 -0.09 0.01 -0.04 2.99 2.82 1n64H1 ALA 24 H -0.13 0.63 0.46 -0.55 8.40 8.81 1n64H1 ALA 24 HA 0.07 0.29 0.87 -0.75 4.34 4.81 1n64H1 ALA 24 HB3 0.02 -0.03 0.10 -0.04 1.41 1.46 1n64H1 SER 25 H 0.05 0.40 0.41 -0.55 8.46 8.76 1n64H1 SER 25 HA -0.09 0.08 0.76 -0.75 4.49 4.49 1n64H1 SER 25 HB2 0.01 -0.03 0.05 -0.04 3.95 3.94 1n64H1 SER 25 HB3 -0.01 -0.02 0.08 -0.04 3.93 3.94 1n64H1 GLY 26 H -0.02 0.16 0.18 -0.55 8.43 8.20 1n64H1 GLY 26 HA2 0.05 0.02 0.35 -0.51 4.01 3.92 1n64H1 GLY 26 HA3 0.09 0.29 0.67 -0.51 4.01 4.55 1n64H1 TYR 27 H -0.10 0.18 -0.17 -0.55 8.29 7.65 1n64H1 TYR 27 HA 0.09 0.18 0.61 -0.75 4.56 4.69 1n64H1 TYR 27 HB2 0.19 -0.04 0.03 -0.04 3.06 3.20 1n64H1 TYR 27 HB3 0.04 0.10 -0.28 -0.04 2.98 2.79 1n64H1 TYR 27 HD2 0.22 0.09 -0.42 -0.04 7.15 7.00 1n64H1 TYR 27 HE2 0.15 0.09 -0.10 -0.04 6.85 6.95 1n64H1 THR 28 H 0.38 0.19 0.05 -0.55 8.28 8.36 1n64H1 THR 28 HA 0.08 0.12 0.62 -0.75 4.39 4.46 1n64H1 THR 28 HB 0.08 0.00 0.05 -0.04 4.32 4.40 1n64H1 THR 28 HG23 0.09 0.03 0.01 -0.04 1.22 1.30 1n64H1 PHE 29 H 0.04 0.33 0.19 -0.55 8.34 8.34 1n64H1 PHE 29 HA 0.02 0.07 0.29 -0.75 4.62 4.24 1n64H1 PHE 29 HB2 -0.19 0.12 0.18 -0.04 3.15 3.21 1n64H1 PHE 29 HB3 -0.04 -0.05 0.16 -0.04 3.06 3.09 1n64H1 PHE 29 HD2 -0.02 -0.00 -0.03 -0.04 7.28 7.18 1n64H1 PHE 29 HE2 0.03 -0.02 -0.17 -0.04 7.38 7.18 1n64H1 PHE 29 HZ 0.03 0.07 -0.38 -0.04 7.32 6.99 1n64H1 THR 30 H 0.17 0.09 -0.20 -0.55 8.28 7.80 1n64H1 THR 30 HA -0.08 0.07 0.19 -0.75 4.39 3.81 1n64H1 THR 30 HB 0.11 -0.01 0.05 -0.04 4.32 4.43 1n64H1 THR 30 HG23 0.02 -0.01 -0.20 -0.04 1.22 1.00 1n64H1 ASP 31 H 0.01 0.52 -0.53 -0.55 8.40 7.85 1n64H1 ASP 31 HA -0.21 0.17 0.87 -0.75 4.63 4.70 1n64H1 ASP 31 HB2 -0.45 0.14 0.07 -0.04 2.71 2.43 1n64H1 ASP 31 HB3 -0.73 -0.04 0.13 -0.04 2.70 2.02 1n64H1 PHE 32 H 0.02 0.45 -0.02 -0.55 8.34 8.24 1n64H1 PHE 32 HA -0.00 0.13 0.97 -0.75 4.62 4.96 1n64H1 PHE 32 HB2 -0.10 -0.01 0.02 -0.04 3.15 3.01 1n64H1 PHE 32 HB3 -0.11 0.15 0.11 -0.04 3.06 3.17 1n64H1 PHE 32 HD2 -0.08 0.05 -0.02 -0.04 7.28 7.19 1n64H1 PHE 32 HE2 -0.03 -0.09 -0.01 -0.04 7.38 7.21 1n64H1 PHE 32 HZ -0.05 -0.02 -0.02 -0.04 7.32 7.19 1n64H1 SER 33 H 0.23 0.16 0.18 -0.55 8.46 8.48 1n64H1 SER 33 HA 0.24 0.01 0.65 -0.75 4.49 4.64 1n64H1 SER 33 HB2 0.48 0.04 -0.01 -0.04 3.95 4.43 1n64H1 SER 33 HB3 0.29 -0.03 0.08 -0.04 3.93 4.23 1n64H1 MET 34 H 0.16 0.44 0.36 -0.55 8.47 8.88 1n64H1 MET 34 HA 0.05 0.21 1.01 -0.75 4.52 5.04 1n64H1 MET 34 HB2 -0.04 0.05 0.01 -0.04 2.15 2.13 1n64H1 MET 34 HB3 -0.01 -0.05 0.15 -0.04 2.03 2.08 1n64H1 MET 34 HG2 -0.08 -0.02 -0.08 -0.04 2.63 2.41 1n64H1 MET 34 HG3 -0.44 0.04 -0.15 -0.04 2.56 1.97 1n64H1 MET 34 HE3 0.22 0.01 -0.12 -0.04 2.10 2.16 1n64H1 HIS 35 H -0.04 0.73 0.36 -0.55 8.41 8.91 1n64H1 HIS 35 HA -0.10 0.21 1.25 -0.75 4.63 5.23 1n64H1 HIS 35 HB2 -0.17 -0.02 -0.01 -0.04 3.26 3.02 1n64H1 HIS 35 HB3 0.05 0.04 0.08 -0.04 3.20 3.33 1n64H1 HIS 35 HD2 0.11 -0.03 -0.58 -0.04 6.97 6.42 1n64H1 HIS 35 HE1 -0.89 0.01 -0.14 -0.04 7.75 6.68 1n64H1 TRP 36 H -0.18 0.47 0.31 -0.55 7.97 8.02 1n64H1 TRP 36 HA -0.18 0.37 1.16 -0.75 4.62 5.22 1n64H1 TRP 36 HB2 -0.53 -0.08 0.03 -0.04 3.23 2.62 1n64H1 TRP 36 HB3 -0.17 0.04 -0.06 -0.04 3.23 2.99 1n64H1 TRP 36 HD1 -1.21 -0.03 -0.25 -0.04 7.22 5.69 1n64H1 TRP 36 HE1 -0.31 0.00 -0.20 -0.04 10.20 9.65 1n64H1 TRP 36 HE3 0.01 0.06 -0.26 -0.04 7.59 7.36 1n64H1 TRP 36 HZ2 -0.04 -0.05 -0.57 -0.04 7.44 6.73 1n64H1 TRP 36 HZ3 0.02 0.07 -0.26 -0.04 7.13 6.92 1n64H1 TRP 36 HH2 -0.01 0.04 -0.41 -0.04 7.19 6.77 1n64H1 VAL 37 H 0.12 0.70 0.28 -0.55 8.24 8.79 1n64H1 VAL 37 HA 0.03 0.24 1.09 -0.75 4.13 4.74 1n64H1 VAL 37 HB 0.27 -0.03 0.01 -0.04 2.12 2.33 1n64H1 VAL 37 HG13 0.26 0.03 -0.17 -0.04 0.97 1.05 1n64H1 VAL 37 HG23 -0.00 -0.02 -0.24 -0.04 0.95 0.64 1n64H1 ASN 38 H 0.02 0.50 0.32 -0.55 8.53 8.82 1n64H1 ASN 38 HA 0.00 0.03 1.11 -0.75 4.76 5.15 1n64H1 ASN 38 HB2 -0.60 -0.02 0.06 -0.04 2.88 2.28 1n64H1 ASN 38 HB3 -0.11 0.04 -0.08 -0.04 2.79 2.60 1n64H1 ASN 38 HD21 0.28 0.03 -0.14 -0.04 7.03 7.15 1n64H1 ASN 38 HD22 -0.04 0.03 -0.15 -0.04 7.74 7.54 1n64H1 GLN 39 H -0.15 0.01 0.13 -0.55 8.47 7.92 1n64H1 GLN 39 HA 0.08 0.28 0.65 -0.75 4.36 4.61 1n64H1 GLN 39 HB2 0.21 0.04 -0.26 -0.04 2.15 2.11 1n64H1 GLN 39 HB3 0.23 -0.13 -0.02 -0.04 2.02 2.07 1n64H1 GLN 39 HG2 0.09 -0.03 -0.25 -0.04 2.40 2.17 1n64H1 GLN 39 HG3 0.08 0.20 -0.23 -0.04 2.39 2.40 1n64H1 GLN 39 HE21 0.02 -0.09 -0.02 -0.04 6.97 6.83 1n64H1 GLN 39 HE22 0.05 0.56 0.08 -0.04 7.69 8.34 1n64H1 ALA 40 H 0.05 0.16 0.07 -0.55 8.40 8.13 1n64H1 ALA 40 HA 0.01 0.19 0.67 -0.75 4.34 4.45 1n64H1 ALA 40 HB3 0.05 0.02 0.06 -0.04 1.41 1.49 1n64H1 PRO 41 HA 0.04 -0.03 0.42 -0.51 4.44 4.35 1n64H1 PRO 41 HB2 0.05 0.02 0.11 -0.04 2.28 2.41 1n64H1 PRO 41 HB3 0.05 0.02 0.07 -0.04 2.02 2.11 1n64H1 PRO 41 HG2 0.06 0.03 0.06 -0.04 2.03 2.14 1n64H1 PRO 41 HG3 0.04 0.01 0.05 -0.04 2.03 2.09 1n64H1 PRO 41 HD2 0.05 0.11 0.23 -0.04 3.68 4.02 1n64H1 PRO 41 HD3 0.03 0.26 0.32 -0.04 3.65 4.22 1n64H1 GLY 42 H 0.04 0.09 0.20 -0.55 8.43 8.21 1n64H1 GLY 42 HA2 0.03 -0.01 0.36 -0.51 4.01 3.88 1n64H1 GLY 42 HA3 0.04 0.03 0.44 -0.51 4.01 4.01 1n64H1 LYS 43 H 0.04 0.27 0.01 -0.55 8.42 8.19 1n64H1 LYS 43 HA 0.04 0.13 0.74 -0.75 4.32 4.48 1n64H1 LYS 43 HB2 0.05 0.02 -0.06 -0.04 1.87 1.85 1n64H1 LYS 43 HB3 0.06 -0.18 0.15 -0.04 1.79 1.77 1n64H1 LYS 43 HG2 0.04 0.23 -0.77 -0.04 1.46 0.93 1n64H1 LYS 43 HG3 0.05 -0.08 -0.14 -0.04 1.46 1.24 1n64H1 LYS 43 HD2 0.04 -0.13 0.04 -0.04 1.69 1.61 1n64H1 LYS 43 HD3 0.04 0.21 0.25 -0.04 1.68 2.13 1n64H1 LYS 43 HE2 0.03 -0.08 0.04 -0.04 2.99 2.94 1n64H1 LYS 43 HE3 0.04 0.12 -0.01 -0.04 2.99 3.09 1n64H1 GLY 44 H 0.06 0.08 0.12 -0.55 8.43 8.14 1n64H1 GLY 44 HA2 0.05 0.14 0.65 -0.51 4.01 4.34 1n64H1 GLY 44 HA3 0.06 0.02 0.35 -0.51 4.01 3.94 1n64H1 LEU 45 H 0.08 0.09 0.17 -0.55 8.37 8.16 1n64H1 LEU 45 HA 0.13 0.31 0.75 -0.75 4.35 4.79 1n64H1 LEU 45 HB2 0.13 -0.04 0.07 -0.04 1.64 1.76 1n64H1 LEU 45 HB3 0.17 -0.01 -0.02 -0.04 1.64 1.74 1n64H1 LEU 45 HG 0.02 -0.04 0.02 -0.04 1.64 1.60 1n64H1 LEU 45 HD13 -0.02 0.00 -0.02 -0.04 0.93 0.84 1n64H1 LEU 45 HD23 -0.01 0.02 -0.12 -0.04 0.89 0.74 1n64H1 ASN 46 H 0.16 0.54 0.31 -0.55 8.53 8.99 1n64H1 ASN 46 HA 0.24 0.16 0.94 -0.75 4.76 5.35 1n64H1 ASN 46 HB2 0.23 -0.09 0.03 -0.04 2.88 3.01 1n64H1 ASN 46 HB3 0.39 0.04 -0.03 -0.04 2.79 3.15 1n64H1 ASN 46 HD21 0.15 0.01 -0.12 -0.04 7.03 7.03 1n64H1 ASN 46 HD22 0.23 -0.07 -0.14 -0.04 7.74 7.71 1n64H1 TRP 47 H 0.42 0.16 0.13 -0.55 7.97 8.13 1n64H1 TRP 47 HA 0.09 0.10 0.65 -0.75 4.62 4.70 1n64H1 TRP 47 HB2 0.15 0.02 0.09 -0.04 3.23 3.45 1n64H1 TRP 47 HB3 0.15 -0.01 0.12 -0.04 3.23 3.45 1n64H1 TRP 47 HD1 0.24 0.00 -0.03 -0.04 7.22 7.39 1n64H1 TRP 47 HE1 0.75 0.00 -0.09 -0.04 10.20 10.82 1n64H1 TRP 47 HE3 0.17 -0.03 -0.16 -0.04 7.59 7.53 1n64H1 TRP 47 HZ2 0.02 0.01 -0.22 -0.04 7.44 7.21 1n64H1 TRP 47 HZ3 0.19 0.00 -0.19 -0.04 7.13 7.09 1n64H1 TRP 47 HH2 0.38 0.02 -0.15 -0.04 7.19 7.40 1n64H1 MET 48 H -0.45 0.67 0.50 -0.55 8.47 8.64 1n64H1 MET 48 HA -0.69 0.09 0.83 -0.75 4.52 3.99 1n64H1 MET 48 HB2 -0.25 0.11 0.09 -0.04 2.15 2.06 1n64H1 MET 48 HB3 -0.41 -0.03 0.02 -0.04 2.03 1.57 1n64H1 MET 48 HG2 -1.96 -0.01 -0.13 -0.04 2.63 0.48 1n64H1 MET 48 HG3 -0.44 0.02 -0.08 -0.04 2.56 2.02 1n64H1 MET 48 HE3 -0.24 0.00 -0.09 -0.04 2.10 1.73 1n64H1 GLY 49 H -1.26 0.23 0.30 -0.55 8.43 7.16 1n64H1 GLY 49 HA2 -1.73 -0.02 0.27 -0.51 4.01 2.02 1n64H1 GLY 49 HA3 -0.21 0.30 0.91 -0.51 4.01 4.50 1n64H1 TRP 50 H -0.06 0.61 0.41 -0.55 7.97 8.38 1n64H1 TRP 50 HA -0.44 0.17 0.84 -0.75 4.62 4.44 1n64H1 TRP 50 HB2 -0.80 0.03 -0.01 -0.04 3.23 2.40 1n64H1 TRP 50 HB3 -1.13 -0.00 -0.22 -0.04 3.23 1.85 1n64H1 TRP 50 HD1 0.31 -0.05 -0.08 -0.04 7.22 7.36 1n64H1 TRP 50 HE1 0.18 0.01 -0.07 -0.04 10.20 10.28 1n64H1 TRP 50 HE3 -0.10 0.06 -0.32 -0.04 7.59 7.19 1n64H1 TRP 50 HZ2 0.05 0.02 -0.08 -0.04 7.44 7.39 1n64H1 TRP 50 HZ3 0.02 -0.08 -0.08 -0.04 7.13 6.95 1n64H1 TRP 50 HH2 0.03 0.00 -0.06 -0.04 7.19 7.12 1n64H1 VAL 51 H 0.05 0.64 0.33 -0.55 8.24 8.71 1n64H1 VAL 51 HA -0.28 0.25 0.98 -0.75 4.13 4.32 1n64H1 VAL 51 HB 0.04 -0.03 -0.29 -0.04 2.12 1.80 1n64H1 VAL 51 HG13 0.12 0.03 -0.25 -0.04 0.97 0.84 1n64H1 VAL 51 HG23 0.10 0.00 -0.01 -0.04 0.95 1.00 1n64H1 ASN 52 H -0.37 0.74 0.06 -0.55 8.53 8.41 1n64H1 ASN 52 HA 0.24 0.05 0.57 -0.75 4.76 4.86 1n64H1 ASN 52 HB2 -0.34 0.15 0.11 -0.04 2.88 2.76 1n64H1 ASN 52 HB3 -0.13 -0.14 0.21 -0.04 2.79 2.69 1n64H1 ASN 52 HD21 0.12 0.05 -0.02 -0.04 7.03 7.13 1n64H1 ASN 52 HD22 0.12 0.07 -0.00 -0.04 7.74 7.90 1n64H1 THR 52 H 0.05 0.26 0.14 -0.55 8.28 8.18 1n64H1 THR 52 HA -0.05 0.09 0.36 -0.75 4.39 4.03 1n64H1 THR 52 HB -0.47 -0.07 -0.07 -0.04 4.32 3.68 1n64H1 THR 52 HG23 -0.30 0.01 0.08 -0.04 1.22 0.98 1n64H1 GLU 53 H 0.01 0.05 -0.13 -0.55 8.60 7.98 1n64H1 GLU 53 HA 0.01 0.12 0.57 -0.75 4.29 4.24 1n64H1 GLU 53 HB2 0.02 -0.08 0.09 -0.04 2.09 2.07 1n64H1 GLU 53 HB3 0.01 -0.01 -0.05 -0.04 1.99 1.91 1n64H1 GLU 53 HG2 -0.02 0.70 0.18 -0.04 2.34 3.16 1n64H1 GLU 53 HG3 -0.02 -0.06 0.05 -0.04 2.34 2.27 1n64H1 THR 54 H 0.01 -0.05 -0.44 -0.55 8.28 7.25 1n64H1 THR 54 HA 0.01 0.28 0.95 -0.75 4.39 4.87 1n64H1 THR 54 HB 0.01 -0.08 -0.02 -0.04 4.32 4.19 1n64H1 THR 54 HG23 -0.05 -0.01 -0.09 -0.04 1.22 1.03 1n64H1 GLY 55 H -0.01 0.78 0.12 -0.55 8.43 8.78 1n64H1 GLY 55 HA2 0.02 -0.00 0.26 -0.51 4.01 3.78 1n64H1 GLY 55 HA3 0.02 0.10 0.52 -0.51 4.01 4.14 1n64H1 GLU 56 H -0.08 -0.04 -0.42 -0.55 8.60 7.52 1n64H1 GLU 56 HA -0.10 0.19 0.50 -0.75 4.29 4.12 1n64H1 GLU 56 HB2 -0.08 0.04 0.03 -0.04 2.09 2.04 1n64H1 GLU 56 HB3 -0.17 -0.13 0.10 -0.04 1.99 1.74 1n64H1 GLU 56 HG2 -0.24 0.09 -0.34 -0.04 2.34 1.81 1n64H1 GLU 56 HG3 -0.10 0.04 0.01 -0.04 2.34 2.25 1n64H1 PRO 57 HA -0.43 0.24 0.98 -0.51 4.44 4.72 1n64H1 PRO 57 HB2 -0.86 -0.02 0.02 -0.04 2.28 1.38 1n64H1 PRO 57 HB3 -0.09 0.06 0.10 -0.04 2.02 2.05 1n64H1 PRO 57 HG2 -0.11 -0.02 0.16 -0.04 2.03 2.02 1n64H1 PRO 57 HG3 -0.01 0.07 0.16 -0.04 2.03 2.21 1n64H1 PRO 57 HD2 -0.09 0.02 0.31 -0.04 3.68 3.87 1n64H1 PRO 57 HD3 -0.07 0.44 0.39 -0.04 3.65 4.37 1n64H1 THR 58 H -0.65 0.68 0.39 -0.55 8.28 8.15 1n64H1 THR 58 HA -0.25 0.16 0.89 -0.75 4.39 4.44 1n64H1 THR 58 HB -0.47 -0.09 0.13 -0.04 4.32 3.84 1n64H1 THR 58 HG23 0.28 0.00 -0.10 -0.04 1.22 1.36 1n64H1 TYR 59 H 0.03 0.19 0.14 -0.55 8.29 8.10 1n64H1 TYR 59 HA -0.08 0.22 1.07 -0.75 4.56 5.02 1n64H1 TYR 59 HB2 -0.07 -0.08 -0.03 -0.04 3.06 2.85 1n64H1 TYR 59 HB3 -0.08 0.23 -0.11 -0.04 2.98 2.98 1n64H1 TYR 59 HD2 -0.44 0.02 -0.04 -0.04 7.15 6.65 1n64H1 TYR 59 HE2 -1.01 -0.04 -0.14 -0.04 6.85 5.62 1n64H1 ALA 60 H 0.14 0.71 0.24 -0.55 8.40 8.95 1n64H1 ALA 60 HA 0.32 0.07 0.55 -0.75 4.34 4.52 1n64H1 ALA 60 HB3 0.40 -0.01 0.03 -0.04 1.41 1.79 1n64H1 ASP 61 H 0.18 0.15 0.15 -0.55 8.40 8.34 1n64H1 ASP 61 HA 0.08 0.08 0.30 -0.75 4.63 4.34 1n64H1 ASP 61 HB2 0.09 -0.05 0.10 -0.04 2.71 2.80 1n64H1 ASP 61 HB3 0.05 0.05 0.02 -0.04 2.70 2.77 1n64H1 ASP 62 H 0.05 0.00 -0.40 -0.55 8.40 7.50 1n64H1 ASP 62 HA -0.16 0.11 0.52 -0.75 4.63 4.35 1n64H1 ASP 62 HB2 -0.28 -0.01 0.03 -0.04 2.71 2.40 1n64H1 ASP 62 HB3 -0.71 0.03 -0.01 -0.04 2.70 1.96 1n64H1 PHE 63 H 0.08 0.56 -0.08 -0.55 8.34 8.35 1n64H1 PHE 63 HA -0.32 0.15 0.77 -0.75 4.62 4.47 1n64H1 PHE 63 HB2 -0.14 0.10 0.24 -0.04 3.15 3.32 1n64H1 PHE 63 HB3 -0.70 -0.06 0.16 -0.04 3.06 2.43 1n64H1 PHE 63 HD2 -0.64 0.01 0.02 -0.04 7.28 6.64 1n64H1 PHE 63 HE2 -0.01 0.02 -0.12 -0.04 7.38 7.23 1n64H1 PHE 63 HZ 0.02 -0.02 -0.13 -0.04 7.32 7.14 1n64H1 LYS 64 H -0.00 0.37 -0.54 -0.55 8.42 7.69 1n64H1 LYS 64 HA -0.14 0.08 0.75 -0.75 4.32 4.25 1n64H1 LYS 64 HB2 0.06 0.01 -0.28 -0.04 1.87 1.61 1n64H1 LYS 64 HB3 0.01 0.11 0.12 -0.04 1.79 1.98 1n64H1 LYS 64 HG2 -0.03 -0.00 -0.11 -0.04 1.46 1.28 1n64H1 LYS 64 HG3 -0.01 -0.02 -0.04 -0.04 1.46 1.36 1n64H1 LYS 64 HD2 0.03 -0.00 -0.02 -0.04 1.69 1.66 1n64H1 LYS 64 HD3 0.04 -0.02 -0.03 -0.04 1.68 1.63 1n64H1 LYS 64 HE2 0.13 0.07 -0.13 -0.04 2.99 3.01 1n64H1 LYS 64 HE3 0.10 -0.04 -0.41 -0.04 2.99 2.60 1n64H1 GLY 65 H -0.20 0.21 0.00 -0.55 8.43 7.90 1n64H1 GLY 65 HA2 -0.08 0.03 0.33 -0.51 4.01 3.77 1n64H1 GLY 65 HA3 -0.03 0.19 0.75 -0.51 4.01 4.40 1n64H1 ARG 66 H -0.04 0.17 -0.05 -0.55 8.46 7.99 1n64H1 ARG 66 HA -0.20 0.24 0.92 -0.75 4.34 4.55 1n64H1 ARG 66 HB2 -0.33 0.02 0.14 -0.04 1.90 1.69 1n64H1 ARG 66 HB3 -0.18 0.01 -0.07 -0.04 1.80 1.52 1n64H1 ARG 66 HG2 -0.19 -0.09 0.01 -0.04 1.67 1.36 1n64H1 ARG 66 HG3 -0.64 0.01 -0.08 -0.04 1.67 0.93 1n64H1 ARG 66 HD2 -0.15 0.15 -0.04 -0.04 3.22 3.14 1n64H1 ARG 66 HD3 -0.09 -0.05 -0.06 -0.04 3.22 2.98 1n64H1 PHE 67 H -0.04 0.03 -0.10 -0.55 8.34 7.68 1n64H1 PHE 67 HA -0.14 0.35 0.99 -0.75 4.62 5.07 1n64H1 PHE 67 HB2 -0.21 0.17 0.08 -0.04 3.15 3.15 1n64H1 PHE 67 HB3 -0.07 -0.01 -0.02 -0.04 3.06 2.92 1n64H1 PHE 67 HD2 -0.02 -0.04 -0.15 -0.04 7.28 7.03 1n64H1 PHE 67 HE2 0.10 0.04 -0.07 -0.04 7.38 7.42 1n64H1 PHE 67 HZ 0.18 -0.00 -0.06 -0.04 7.32 7.39 1n64H1 ALA 68 H -0.05 0.49 0.31 -0.55 8.40 8.60 1n64H1 ALA 68 HA -0.11 0.13 0.82 -0.75 4.34 4.43 1n64H1 ALA 68 HB3 -0.07 0.02 -0.09 -0.04 1.41 1.22 1n64H1 PHE 69 H 0.05 0.18 0.13 -0.55 8.34 8.15 1n64H1 PHE 69 HA -0.14 0.27 0.89 -0.75 4.62 4.89 1n64H1 PHE 69 HB2 -0.11 -0.01 0.08 -0.04 3.15 3.07 1n64H1 PHE 69 HB3 0.04 0.04 -0.02 -0.04 3.06 3.08 1n64H1 PHE 69 HD2 -0.40 0.08 -0.29 -0.04 7.28 6.63 1n64H1 PHE 69 HE2 -0.34 0.02 -0.12 -0.04 7.38 6.89 1n64H1 PHE 69 HZ -0.16 0.00 -0.38 -0.04 7.32 6.74 1n64H1 SER 70 H 0.23 0.63 0.33 -0.55 8.46 9.10 1n64H1 SER 70 HA 0.15 0.22 0.89 -0.75 4.49 4.99 1n64H1 SER 70 HB2 0.34 -0.08 -0.07 -0.04 3.95 4.09 1n64H1 SER 70 HB3 0.13 -0.00 0.06 -0.04 3.93 4.08 1n64H1 LEU 71 H 0.19 0.25 0.19 -0.55 8.37 8.46 1n64H1 LEU 71 HA 0.27 0.24 0.92 -0.75 4.35 5.03 1n64H1 LEU 71 HB2 0.15 0.02 -0.09 -0.04 1.64 1.68 1n64H1 LEU 71 HB3 0.18 -0.07 -0.07 -0.04 1.64 1.64 1n64H1 LEU 71 HG 0.36 -0.02 -0.00 -0.04 1.64 1.94 1n64H1 LEU 71 HD13 0.21 0.02 -0.07 -0.04 0.93 1.05 1n64H1 LEU 71 HD23 0.09 -0.01 -0.08 -0.04 0.89 0.85 1n64H1 GLU 72 H 0.16 0.54 0.07 -0.55 8.60 8.83 1n64H1 GLU 72 HA 0.11 0.14 0.68 -0.75 4.29 4.48 1n64H1 GLU 72 HB2 0.34 0.10 -0.16 -0.04 2.09 2.33 1n64H1 GLU 72 HB3 0.11 -0.03 0.13 -0.04 1.99 2.16 1n64H1 GLU 72 HG2 0.04 -0.28 0.00 -0.04 2.34 2.07 1n64H1 GLU 72 HG3 0.08 0.09 0.07 -0.04 2.34 2.54 1n64H1 THR 73 H 0.12 0.26 0.02 -0.55 8.28 8.13 1n64H1 THR 73 HA 0.16 0.07 0.37 -0.75 4.39 4.24 1n64H1 THR 73 HB 0.08 -0.01 0.06 -0.04 4.32 4.41 1n64H1 THR 73 HG23 0.16 0.02 -0.04 -0.04 1.22 1.31 1n64H1 SER 74 H 0.02 0.08 -0.17 -0.55 8.46 7.84 1n64H1 SER 74 HA -0.01 0.09 0.45 -0.75 4.49 4.27 1n64H1 SER 74 HB2 -0.01 0.06 0.01 -0.04 3.95 3.97 1n64H1 SER 74 HB3 0.01 0.01 0.09 -0.04 3.93 4.00 1n64H1 ALA 75 H -0.05 0.11 -0.22 -0.55 8.40 7.70 1n64H1 ALA 75 HA -0.09 0.17 0.63 -0.75 4.34 4.29 1n64H1 ALA 75 HB3 -0.04 -0.01 0.07 -0.04 1.41 1.40 1n64H1 SER 76 H -0.31 0.27 -0.47 -0.55 8.46 7.40 1n64H1 SER 76 HA -1.54 -0.06 0.33 -0.75 4.49 2.48 1n64H1 SER 76 HB2 -0.34 0.21 0.14 -0.04 3.95 3.92 1n64H1 SER 76 HB3 -0.50 -0.13 0.24 -0.04 3.93 3.50 1n64H1 THR 77 H -0.50 0.23 -0.19 -0.55 8.28 7.28 1n64H1 THR 77 HA -0.30 0.32 1.13 -0.75 4.39 4.79 1n64H1 THR 77 HB -0.27 -0.10 -0.11 -0.04 4.32 3.80 1n64H1 THR 77 HG23 -0.48 0.02 -0.21 -0.04 1.22 0.51 1n64H1 ALA 78 H -0.12 0.55 0.32 -0.55 8.40 8.61 1n64H1 ALA 78 HA 0.16 0.20 0.93 -0.75 4.34 4.88 1n64H1 ALA 78 HB3 0.29 0.01 0.01 -0.04 1.41 1.67 1n64H1 TYR 79 H 0.30 0.48 0.19 -0.55 8.29 8.70 1n64H1 TYR 79 HA 0.19 0.37 1.14 -0.75 4.56 5.51 1n64H1 TYR 79 HB2 0.06 -0.12 -0.06 -0.04 3.06 2.89 1n64H1 TYR 79 HB3 0.02 0.06 -0.06 -0.04 2.98 2.96 1n64H1 TYR 79 HD2 0.07 0.03 -0.36 -0.04 7.15 6.85 1n64H1 TYR 79 HE2 0.03 -0.01 -0.24 -0.04 6.85 6.59 1n64H1 LEU 80 H -0.04 0.58 0.29 -0.55 8.37 8.64 1n64H1 LEU 80 HA -0.36 0.28 0.97 -0.75 4.35 4.48 1n64H1 LEU 80 HB2 -2.59 -0.01 -0.18 -0.04 1.64 -1.19 1n64H1 LEU 80 HB3 -0.68 -0.04 0.05 -0.04 1.64 0.94 1n64H1 LEU 80 HG -1.19 -0.03 -0.12 -0.04 1.64 0.26 1n64H1 LEU 80 HD13 -0.38 -0.00 -0.17 -0.04 0.93 0.34 1n64H1 LEU 80 HD23 -0.09 -0.01 -0.23 -0.04 0.89 0.52 1n64H1 GLN 81 H -0.09 0.60 0.32 -0.55 8.47 8.75 1n64H1 GLN 81 HA -0.12 0.29 1.27 -0.75 4.36 5.05 1n64H1 GLN 81 HB2 -0.07 -0.06 -0.04 -0.04 2.15 1.94 1n64H1 GLN 81 HB3 -0.08 -0.03 0.10 -0.04 2.02 1.97 1n64H1 GLN 81 HG2 -0.12 -0.04 -0.31 -0.04 2.40 1.89 1n64H1 GLN 81 HG3 -0.09 0.20 -0.06 -0.04 2.39 2.40 1n64H1 GLN 81 HE21 -0.08 -0.01 -0.09 -0.04 6.97 6.75 1n64H1 GLN 81 HE22 -0.10 -0.01 -0.14 -0.04 7.69 7.40 1n64H1 ILE 82 H -0.16 0.62 0.28 -0.55 8.25 8.45 1n64H1 ILE 82 HA -0.40 0.30 1.08 -0.75 4.18 4.40 1n64H1 ILE 82 HB -0.19 -0.07 0.12 -0.04 1.89 1.71 1n64H1 ILE 82 HG12 0.00 0.02 -0.16 -0.04 1.49 1.31 1n64H1 ILE 82 HG13 -0.19 -0.08 -0.42 -0.04 1.21 0.48 1n64H1 ILE 82 HG23 -0.52 0.02 -0.16 -0.04 0.93 0.23 1n64H1 ILE 82 HD13 -0.26 -0.00 -0.11 -0.04 0.88 0.47 1n64H1 ASN 82 H -0.30 0.65 0.23 -0.55 8.53 8.57 1n64H1 ASN 82 HA -0.13 0.01 0.71 -0.75 4.76 4.60 1n64H1 ASN 82 HB2 -0.17 0.03 0.06 -0.04 2.88 2.76 1n64H1 ASN 82 HB3 -0.11 -0.04 0.10 -0.04 2.79 2.69 1n64H1 ASN 82 HD21 -0.14 -0.05 -0.14 -0.04 7.03 6.67 1n64H1 ASN 82 HD22 -0.18 0.07 -0.02 -0.04 7.74 7.57 1n64H1 SER 82 H -0.09 0.13 0.06 -0.55 8.46 8.02 1n64H1 SER 82 HA -0.06 0.27 0.37 -0.75 4.49 4.31 1n64H1 SER 82 HB2 -0.10 0.08 -0.05 -0.04 3.95 3.83 1n64H1 SER 82 HB3 -0.06 -0.04 0.14 -0.04 3.93 3.93 1n64H1 LEU 82 H -0.07 0.68 -0.19 -0.55 8.37 8.25 1n64H1 LEU 82 HA -0.06 -0.00 0.25 -0.75 4.35 3.79 1n64H1 LEU 82 HB2 -0.02 0.12 -0.08 -0.04 1.64 1.62 1n64H1 LEU 82 HB3 0.01 -0.07 -0.22 -0.04 1.64 1.31 1n64H1 LEU 82 HG -0.08 0.12 -0.05 -0.04 1.64 1.59 1n64H1 LEU 82 HD13 -0.03 -0.03 -0.34 -0.04 0.93 0.49 1n64H1 LEU 82 HD23 -0.04 -0.03 -0.11 -0.04 0.89 0.67 1n64H1 LYS 83 H 0.02 0.12 0.22 -0.55 8.42 8.22 1n64H1 LYS 83 HA 0.01 0.17 0.89 -0.75 4.32 4.64 1n64H1 LYS 83 HB2 0.04 -0.08 0.06 -0.04 1.87 1.85 1n64H1 LYS 83 HB3 0.02 0.00 0.06 -0.04 1.79 1.83 1n64H1 LYS 83 HG2 -0.01 0.01 -0.05 -0.04 1.46 1.37 1n64H1 LYS 83 HG3 -0.02 0.28 -0.05 -0.04 1.46 1.62 1n64H1 LYS 83 HD2 -0.02 0.08 0.00 -0.04 1.69 1.71 1n64H1 LYS 83 HD3 0.02 -0.06 -0.01 -0.04 1.68 1.59 1n64H1 LYS 83 HE2 0.00 -0.00 -0.01 -0.04 2.99 2.94 1n64H1 LYS 83 HE3 0.01 -0.04 -0.01 -0.04 2.99 2.90 1n64H1 ASN 84 H 0.03 0.21 0.09 -0.55 8.53 8.32 1n64H1 ASN 84 HA 0.06 0.14 0.41 -0.75 4.76 4.61 1n64H1 ASN 84 HB2 0.04 0.01 0.21 -0.04 2.88 3.10 1n64H1 ASN 84 HB3 0.04 0.08 0.21 -0.04 2.79 3.09 1n64H1 ASN 84 HD21 0.02 -0.00 -0.00 -0.04 7.03 7.00 1n64H1 ASN 84 HD22 0.04 0.06 0.02 -0.04 7.74 7.81 1n64H1 GLU 85 H 0.08 0.45 -0.40 -0.55 8.60 8.18 1n64H1 GLU 85 HA 0.07 0.20 0.72 -0.75 4.29 4.52 1n64H1 GLU 85 HB2 0.05 0.05 -0.21 -0.04 2.09 1.94 1n64H1 GLU 85 HB3 0.07 -0.04 -0.13 -0.04 1.99 1.85 1n64H1 GLU 85 HG2 0.07 0.02 0.10 -0.04 2.34 2.49 1n64H1 GLU 85 HG3 0.05 -0.00 -0.01 -0.04 2.34 2.34 1n64H1 ASP 86 H 0.11 0.31 0.23 -0.55 8.40 8.51 1n64H1 ASP 86 HA 0.27 0.12 0.47 -0.75 4.63 4.73 1n64H1 ASP 86 HB2 0.15 0.04 0.05 -0.04 2.71 2.91 1n64H1 ASP 86 HB3 0.33 0.02 0.10 -0.04 2.70 3.11 1n64H1 THR 87 H 0.12 -0.02 -0.60 -0.55 8.28 7.22 1n64H1 THR 87 HA 0.15 0.26 0.52 -0.75 4.39 4.57 1n64H1 THR 87 HB 0.09 0.01 0.12 -0.04 4.32 4.50 1n64H1 THR 87 HG23 0.08 0.03 -0.00 -0.04 1.22 1.29 1n64H1 ALA 88 H 0.18 0.37 0.45 -0.55 8.40 8.86 1n64H1 ALA 88 HA -0.03 0.13 0.64 -0.75 4.34 4.33 1n64H1 ALA 88 HB3 -0.35 -0.06 -0.24 -0.04 1.41 0.72 1n64H1 THR 89 H -0.18 0.36 0.22 -0.55 8.28 8.14 1n64H1 THR 89 HA -0.06 0.14 0.61 -0.75 4.39 4.33 1n64H1 THR 89 HB -0.22 -0.06 0.08 -0.04 4.32 4.08 1n64H1 THR 89 HG23 -0.66 0.00 -0.34 -0.04 1.22 0.18 1n64H1 TYR 90 H -0.33 -0.20 0.14 -0.55 8.29 7.35 1n64H1 TYR 90 HA 0.12 0.04 0.49 -0.75 4.56 4.46 1n64H1 TYR 90 HB2 0.06 0.44 0.03 -0.04 3.06 3.54 1n64H1 TYR 90 HB3 0.21 -0.05 -0.03 -0.04 2.98 3.07 1n64H1 TYR 90 HD2 0.07 0.16 -0.23 -0.04 7.15 7.12 1n64H1 TYR 90 HE2 0.13 0.05 -0.03 -0.04 6.85 6.96 1n64H1 PHE 91 H 0.39 0.87 0.39 -0.55 8.34 9.45 1n64H1 PHE 91 HA 0.13 0.10 0.81 -0.75 4.62 4.91 1n64H1 PHE 91 HB2 0.25 -0.07 -0.00 -0.04 3.15 3.29 1n64H1 PHE 91 HB3 0.29 0.04 -0.00 -0.04 3.06 3.35 1n64H1 PHE 91 HD2 0.14 0.12 -0.23 -0.04 7.28 7.28 1n64H1 PHE 91 HE2 0.01 0.07 -0.14 -0.04 7.38 7.28 1n64H1 PHE 91 HZ -0.02 0.01 -0.08 -0.04 7.32 7.18 1n64H1 CYS 92 H -0.01 0.13 0.24 -0.55 8.50 8.31 1n64H1 CYS 92 HA -0.90 0.36 1.02 -0.75 4.58 4.30 1n64H1 CYS 92 HB2 -1.05 0.04 0.00 -0.04 2.97 1.92 1n64H1 CYS 92 HB3 -1.53 0.03 -0.08 -0.04 2.97 1.35 1n64H1 ALA 93 H -0.62 0.61 0.32 -0.55 8.40 8.17 1n64H1 ALA 93 HA -0.49 0.24 0.96 -0.75 4.34 4.30 1n64H1 ALA 93 HB3 -1.66 -0.01 -0.08 -0.04 1.41 -0.39 1n64H1 ARG 94 H -0.30 0.60 0.31 -0.55 8.46 8.52 1n64H1 ARG 94 HA -0.07 0.20 0.80 -0.75 4.34 4.51 1n64H1 ARG 94 HB2 -0.19 0.02 0.00 -0.04 1.90 1.69 1n64H1 ARG 94 HB3 -0.28 -0.10 0.13 -0.04 1.80 1.50 1n64H1 ARG 94 HG2 -0.29 0.10 -0.02 -0.04 1.67 1.42 1n64H1 ARG 94 HG3 -0.66 0.01 -0.08 -0.04 1.67 0.90 1n64H1 ARG 94 HD2 -0.52 -0.08 -0.13 -0.04 3.22 2.46 1n64H1 ARG 94 HD3 -0.77 0.00 -0.26 -0.04 3.22 2.15 1n64H1 PHE 95 H 0.13 0.57 0.26 -0.55 8.34 8.74 1n64H1 PHE 95 HA -0.33 0.14 0.78 -0.75 4.62 4.46 1n64H1 PHE 95 HB2 -0.31 -0.01 -0.13 -0.04 3.15 2.65 1n64H1 PHE 95 HB3 -0.06 -0.04 0.04 -0.04 3.06 2.96 1n64H1 PHE 95 HD2 -0.90 -0.05 -0.24 -0.04 7.28 6.04 1n64H1 PHE 95 HE2 -0.62 0.03 -0.21 -0.04 7.38 6.54 1n64H1 PHE 95 HZ -0.41 0.05 -0.10 -0.04 7.32 6.83 1n64H1 LEU 96 H -0.95 0.45 0.28 -0.55 8.37 7.60 1n64H1 LEU 96 HA -0.25 0.23 0.89 -0.75 4.35 4.46 1n64H1 LEU 96 HB2 -0.89 -0.04 0.07 -0.04 1.64 0.73 1n64H1 LEU 96 HB3 -0.40 -0.06 0.15 -0.04 1.64 1.29 1n64H1 LEU 96 HG -0.73 0.06 0.00 -0.04 1.64 0.94 1n64H1 LEU 96 HD13 -0.52 0.01 -0.03 -0.04 0.93 0.36 1n64H1 LEU 96 HD23 -0.53 0.02 -0.14 -0.04 0.89 0.20 1n64H1 LEU 97 H -0.17 0.22 0.19 -0.55 8.37 8.06 1n64H1 LEU 97 HA -0.21 0.13 0.44 -0.75 4.35 3.97 1n64H1 LEU 97 HB2 -0.09 0.01 0.10 -0.04 1.64 1.62 1n64H1 LEU 97 HB3 -0.08 0.05 0.12 -0.04 1.64 1.69 1n64H1 LEU 97 HG -0.02 -0.02 0.13 -0.04 1.64 1.69 1n64H1 LEU 97 HD13 -0.03 0.02 0.05 -0.04 0.93 0.92 1n64H1 LEU 97 HD23 -0.03 0.01 0.02 -0.04 0.89 0.84 1n64H1 ARG 98 H -0.31 0.00 -0.36 -0.55 8.46 7.24 1n64H1 ARG 98 HA -0.10 0.14 0.49 -0.75 4.34 4.12 1n64H1 ARG 98 HB2 -0.01 -0.03 -0.03 -0.04 1.90 1.78 1n64H1 ARG 98 HB3 0.08 0.06 0.09 -0.04 1.80 1.99 1n64H1 ARG 98 HG2 -0.00 0.05 0.00 -0.04 1.67 1.68 1n64H1 ARG 98 HG3 -0.06 -0.05 -0.06 -0.04 1.67 1.45 1n64H1 ARG 98 HD2 0.04 -0.00 -0.02 -0.04 3.22 3.20 1n64H1 ARG 98 HD3 0.06 0.04 -0.01 -0.04 3.22 3.27 1n64H1 GLN 99 H -0.57 0.17 -0.79 -0.55 8.47 6.74 1n64H1 GLN 99 HA -1.18 0.07 0.25 -0.75 4.36 2.74 1n64H1 GLN 99 HB2 -0.14 0.17 0.04 -0.04 2.15 2.17 1n64H1 GLN 99 HB3 -0.09 -0.05 0.13 -0.04 2.02 1.96 1n64H1 GLN 99 HG2 -0.14 0.09 -0.31 -0.04 2.40 2.00 1n64H1 GLN 99 HG3 -0.08 -0.04 -0.07 -0.04 2.39 2.16 1n64H1 GLN 99 HE21 -0.05 -0.10 0.03 -0.04 6.97 6.80 1n64H1 GLN 99 HE22 -0.16 0.59 0.11 -0.04 7.69 8.19 1n64H1 TYR 100 H -1.08 0.14 0.03 -0.55 8.29 6.83 1n64H1 TYR 100 HA -0.44 0.13 0.57 -0.75 4.56 4.05 1n64H1 TYR 100 HB2 -0.14 0.02 0.04 -0.04 3.06 2.94 1n64H1 TYR 100 HB3 -0.22 0.16 -0.31 -0.04 2.98 2.56 1n64H1 TYR 100 HD2 -0.14 0.19 -0.46 -0.04 7.15 6.71 1n64H1 TYR 100 HE2 -0.11 0.01 -0.14 -0.04 6.85 6.58 1n64H1 PHE 100 H 0.01 0.18 0.09 -0.55 8.34 8.07 1n64H1 PHE 100 HA -0.29 0.29 0.81 -0.75 4.62 4.68 1n64H1 PHE 100 HB2 0.04 0.01 0.07 -0.04 3.15 3.23 1n64H1 PHE 100 HB3 -0.86 0.05 -0.05 -0.04 3.06 2.15 1n64H1 PHE 100 HD2 -0.08 0.08 -0.29 -0.04 7.28 6.95 1n64H1 PHE 100 HE2 -0.45 -0.00 -0.16 -0.04 7.38 6.73 1n64H1 PHE 100 HZ 0.02 -0.01 -0.13 -0.04 7.32 7.16 1n64H1 ASP 101 H -0.16 0.30 0.26 -0.55 8.40 8.26 1n64H1 ASP 101 HA 0.26 0.24 0.93 -0.75 4.63 5.30 1n64H1 ASP 101 HB2 0.06 0.02 0.10 -0.04 2.71 2.84 1n64H1 ASP 101 HB3 -0.03 -0.03 -0.06 -0.04 2.70 2.54 1n64H1 VAL 102 H -0.11 0.17 0.15 -0.55 8.24 7.89 1n64H1 VAL 102 HA 0.15 0.23 0.82 -0.75 4.13 4.57 1n64H1 VAL 102 HB -0.13 -0.15 0.03 -0.04 2.12 1.84 1n64H1 VAL 102 HG13 0.04 0.04 -0.16 -0.04 0.97 0.84 1n64H1 VAL 102 HG23 -0.10 0.00 -0.25 -0.04 0.95 0.57 1n64H1 TRP 103 H 0.32 0.26 0.16 -0.55 7.97 8.16 1n64H1 TRP 103 HA -0.09 0.18 1.16 -0.75 4.62 5.11 1n64H1 TRP 103 HB2 -0.05 0.02 -0.01 -0.04 3.23 3.15 1n64H1 TRP 103 HB3 -0.07 0.10 0.12 -0.04 3.23 3.34 1n64H1 TRP 103 HD1 -0.03 -0.05 -0.43 -0.04 7.22 6.67 1n64H1 TRP 103 HE1 0.07 0.14 -0.23 -0.04 10.20 10.15 1n64H1 TRP 103 HE3 -0.34 0.04 -0.11 -0.04 7.59 7.14 1n64H1 TRP 103 HZ2 0.16 -0.01 -0.06 -0.04 7.44 7.49 1n64H1 TRP 103 HZ3 -0.34 -0.04 -0.13 -0.04 7.13 6.58 1n64H1 TRP 103 HH2 -0.09 -0.03 -0.10 -0.04 7.19 6.93 1n64H1 GLY 104 H 0.21 0.35 0.36 -0.55 8.43 8.81 1n64H1 GLY 104 HA2 0.10 0.35 0.87 -0.51 4.01 4.83 1n64H1 GLY 104 HA3 0.09 -0.08 0.39 -0.51 4.01 3.90 1n64H1 ALA 105 H 0.10 0.15 0.23 -0.55 8.40 8.34 1n64H1 ALA 105 HA 0.20 0.10 0.53 -0.75 4.34 4.41 1n64H1 ALA 105 HB3 0.07 0.02 0.15 -0.04 1.41 1.60 1n64H1 GLY 106 H 0.09 -0.11 -0.23 -0.55 8.43 7.63 1n64H1 GLY 106 HA2 -0.26 0.10 0.22 -0.51 4.01 3.56 1n64H1 GLY 106 HA3 -0.64 0.12 0.58 -0.51 4.01 3.55 1n64H1 THR 107 H -0.02 0.74 0.28 -0.55 8.28 8.73 1n64H1 THR 107 HA 0.01 0.12 0.95 -0.75 4.39 4.72 1n64H1 THR 107 HB 0.14 -0.04 0.18 -0.04 4.32 4.56 1n64H1 THR 107 HG23 0.06 -0.01 -0.29 -0.04 1.22 0.94 1n64H1 THR 108 H 0.00 0.08 0.09 -0.55 8.28 7.90 1n64H1 THR 108 HA 0.05 0.22 0.67 -0.75 4.39 4.58 1n64H1 THR 108 HB 0.00 -0.07 0.12 -0.04 4.32 4.33 1n64H1 THR 108 HG23 0.02 -0.01 -0.17 -0.04 1.22 1.02 1n64H1 VAL 109 H 0.14 0.53 0.35 -0.55 8.24 8.72 1n64H1 VAL 109 HA 0.07 0.20 0.98 -0.75 4.13 4.62 1n64H1 VAL 109 HB 0.06 -0.06 -0.03 -0.04 2.12 2.05 1n64H1 VAL 109 HG13 0.12 0.06 -0.19 -0.04 0.97 0.92 1n64H1 VAL 109 HG23 0.20 -0.05 -0.15 -0.04 0.95 0.91 1n64H1 THR 110 H 0.06 0.81 0.35 -0.55 8.28 8.95 1n64H1 THR 110 HA 0.09 0.12 0.98 -0.75 4.39 4.83 1n64H1 THR 110 HB 0.04 -0.00 0.14 -0.04 4.32 4.45 1n64H1 THR 110 HG23 0.10 -0.00 -0.18 -0.04 1.22 1.10 1n64H1 VAL 111 H 0.10 0.17 0.05 -0.55 8.24 8.00 1n64H1 VAL 111 HA 0.08 0.49 0.79 -0.75 4.13 4.73 1n64H1 VAL 111 HB 0.08 -0.10 0.03 -0.04 2.12 2.08 1n64H1 VAL 111 HG13 0.04 -0.03 -0.64 -0.04 0.97 0.30 1n64H1 VAL 111 HG23 0.07 0.02 -0.33 -0.04 0.95 0.67 1n64H1 SER 112 H 0.11 0.75 0.25 -0.55 8.46 9.03 1n64H1 SER 112 HA 0.07 0.05 0.54 -0.75 4.49 4.40 1n64H1 SER 112 HB2 0.20 0.12 -0.14 -0.04 3.95 4.08 1n64H1 SER 112 HB3 0.35 0.07 -0.18 -0.04 3.93 4.13 1n64H1 SER 113 H 0.00 0.11 0.15 -0.55 8.46 8.18 1n64H1 SER 113 HA 0.01 0.22 0.81 -0.75 4.49 4.77 1n64H1 SER 113 HB2 -0.03 -0.03 0.07 -0.04 3.95 3.92 1n64H1 SER 113 HB3 -0.03 0.03 0.14 -0.04 3.93 4.03 1n64H1 ALA 114 H -0.13 -0.07 -0.14 -0.55 8.40 7.51 1n64H1 ALA 114 HA -0.30 0.05 0.43 -0.75 4.34 3.76 1n64H1 ALA 114 HB3 -1.14 0.03 0.01 -0.04 1.41 0.26 1n64H1 LYS 115 H -0.26 0.10 0.13 -0.55 8.42 7.84 1n64H1 LYS 115 HA -0.01 0.11 0.69 -0.75 4.32 4.36 1n64H1 LYS 115 HB2 -0.06 -0.03 0.10 -0.04 1.87 1.84 1n64H1 LYS 115 HB3 0.00 0.15 0.00 -0.04 1.79 1.90 1n64H1 LYS 115 HG2 -0.02 0.02 0.00 -0.04 1.46 1.42 1n64H1 LYS 115 HG3 -0.06 -0.02 0.03 -0.04 1.46 1.37 1n64H1 LYS 115 HD2 -0.03 -0.02 0.02 -0.04 1.69 1.63 1n64H1 LYS 115 HD3 -0.00 0.03 0.02 -0.04 1.68 1.69 1n64H1 LYS 115 HE2 -0.01 -0.03 0.01 -0.04 2.99 2.93 1n64H1 LYS 115 HE3 -0.01 0.00 0.01 -0.04 2.99 2.95 1n64H1 THR 116 H 0.14 0.10 0.16 -0.55 8.28 8.13 1n64H1 THR 116 HA 0.41 -0.03 0.44 -0.75 4.39 4.46 1n64H1 THR 116 HB 0.13 -0.02 0.12 -0.04 4.32 4.51 1n64H1 THR 116 HG23 0.18 0.06 -0.17 -0.04 1.22 1.25 1n64H1 THR 117 H 0.32 0.04 0.24 -0.55 8.28 8.33 1n64H1 THR 117 HA 0.11 0.14 0.76 -0.75 4.39 4.65 1n64H1 THR 117 HB 0.07 0.01 -0.11 -0.04 4.32 4.24 1n64H1 THR 117 HG23 0.14 -0.02 -0.05 -0.04 1.22 1.24 1n64H1 PRO 118 HA 0.14 0.00 0.48 -0.51 4.44 4.55 1n64H1 PRO 118 HB2 0.04 0.06 0.01 -0.04 2.28 2.35 1n64H1 PRO 118 HB3 0.06 0.01 0.10 -0.04 2.02 2.15 1n64H1 PRO 118 HG2 0.05 0.01 0.09 -0.04 2.03 2.13 1n64H1 PRO 118 HG3 0.09 0.05 0.08 -0.04 2.03 2.20 1n64H1 PRO 118 HD2 0.06 0.12 0.21 -0.04 3.68 4.03 1n64H1 PRO 118 HD3 0.09 0.12 0.23 -0.04 3.65 4.04 1n64H1 PRO 119 HA 0.05 0.30 0.27 -0.51 4.44 4.56 1n64H1 PRO 119 HB2 -0.07 -0.03 -0.18 -0.04 2.28 1.96 1n64H1 PRO 119 HB3 -0.07 0.01 -0.18 -0.04 2.02 1.74 1n64H1 PRO 119 HG2 -0.08 -0.02 -0.18 -0.04 2.03 1.71 1n64H1 PRO 119 HG3 -0.18 -0.01 -0.13 -0.04 2.03 1.67 1n64H1 PRO 119 HD2 0.03 0.04 0.16 -0.04 3.68 3.87 1n64H1 PRO 119 HD3 -0.21 0.13 0.12 -0.04 3.65 3.65 1n64H1 SER 120 H -0.06 0.47 0.26 -0.55 8.46 8.58 1n64H1 SER 120 HA -0.20 0.12 0.81 -0.75 4.49 4.46 1n64H1 SER 120 HB2 -0.10 0.09 0.15 -0.04 3.95 4.05 1n64H1 SER 120 HB3 -0.74 -0.04 -0.03 -0.04 3.93 3.08 1n64H1 VAL 121 H -0.30 0.19 0.09 -0.55 8.24 7.67 1n64H1 VAL 121 HA -0.24 0.36 1.07 -0.75 4.13 4.57 1n64H1 VAL 121 HB -0.13 -0.02 0.03 -0.04 2.12 1.95 1n64H1 VAL 121 HG13 -0.12 -0.01 -0.20 -0.04 0.97 0.60 1n64H1 VAL 121 HG23 -0.13 0.00 -0.23 -0.04 0.95 0.55 1n64H1 TYR 122 H -0.06 0.63 0.35 -0.55 8.29 8.65 1n64H1 TYR 122 HA 0.02 0.24 1.05 -0.75 4.56 5.11 1n64H1 TYR 122 HB2 0.03 -0.07 0.08 -0.04 3.06 3.07 1n64H1 TYR 122 HB3 0.03 0.09 0.04 -0.04 2.98 3.10 1n64H1 TYR 122 HD2 0.03 0.03 -0.03 -0.04 7.15 7.13 1n64H1 TYR 122 HE2 0.02 -0.01 -0.06 -0.04 6.85 6.76 1n64H1 PRO 123 HA 0.11 0.12 0.70 -0.51 4.44 4.87 1n64H1 PRO 123 HB2 0.12 0.00 0.03 -0.04 2.28 2.39 1n64H1 PRO 123 HB3 0.09 0.05 0.02 -0.04 2.02 2.14 1n64H1 PRO 123 HG2 0.11 0.01 0.17 -0.04 2.03 2.29 1n64H1 PRO 123 HG3 0.10 0.06 0.14 -0.04 2.03 2.29 1n64H1 PRO 123 HD2 0.20 0.09 0.30 -0.04 3.68 4.23 1n64H1 PRO 123 HD3 0.11 0.16 0.17 -0.04 3.65 4.05 1n64H1 LEU 124 H 0.14 0.85 0.30 -0.55 8.37 9.11 1n64H1 LEU 124 HA 0.07 0.17 0.83 -0.75 4.35 4.67 1n64H1 LEU 124 HB2 0.09 -0.17 0.16 -0.04 1.64 1.67 1n64H1 LEU 124 HB3 0.05 0.02 -0.07 -0.04 1.64 1.60 1n64H1 LEU 124 HG 0.13 0.03 -0.48 -0.04 1.64 1.28 1n64H1 LEU 124 HD13 0.10 -0.03 -0.21 -0.04 0.93 0.75 1n64H1 LEU 124 HD23 0.08 0.03 -0.21 -0.04 0.89 0.75 1n64H1 ALA 125 H 0.07 0.25 0.03 -0.55 8.40 8.21 1n64H1 ALA 125 HA -0.03 0.13 0.79 -0.75 4.34 4.46 1n64H1 ALA 125 HB3 0.19 -0.02 -0.05 -0.04 1.41 1.49 1n64H1 PRO 126 HA 0.03 0.01 0.39 -0.51 4.44 4.35 1n64H1 PRO 126 HB2 0.07 0.03 0.07 -0.04 2.28 2.40 1n64H1 PRO 126 HB3 0.01 0.03 0.14 -0.04 2.02 2.16 1n64H1 PRO 126 HG2 0.22 0.01 -0.01 -0.04 2.03 2.21 1n64H1 PRO 126 HG3 0.09 0.04 0.05 -0.04 2.03 2.17 1n64H1 PRO 126 HD2 0.03 0.04 0.17 -0.04 3.68 3.88 1n64H1 PRO 126 HD3 -0.15 0.26 0.23 -0.04 3.65 3.94 1n64H1 GLY 127 H 0.04 0.03 0.15 -0.55 8.43 8.10 1n64H1 GLY 127 HA2 0.04 0.19 0.48 -0.51 4.01 4.22 1n64H1 GLY 127 HA3 0.03 -0.05 0.34 -0.51 4.01 3.82 1n64H1 SER 128 H 0.04 0.17 0.19 -0.55 8.46 8.31 1n64H1 SER 128 HA 0.05 0.10 0.41 -0.75 4.49 4.30 1n64H1 SER 128 HB2 0.02 -0.04 0.11 -0.04 3.95 4.00 1n64H1 SER 128 HB3 0.02 0.03 0.08 -0.04 3.93 4.02 1n64H1 ALA 129 H 0.03 0.00 -0.29 -0.55 8.40 7.59 1n64H1 ALA 129 HA 0.02 0.23 0.69 -0.75 4.34 4.53 1n64H1 ALA 129 HB3 0.02 -0.01 0.06 -0.04 1.41 1.43 1n64H1 ALA 130 H 0.04 0.53 -0.53 -0.55 8.40 7.89 1n64H1 ALA 130 HA 0.03 -0.03 0.49 -0.75 4.34 4.07 1n64H1 ALA 130 HB3 0.05 -0.02 0.05 -0.04 1.41 1.46 1n64H1 GLN 131 H 0.02 0.05 0.18 -0.55 8.47 8.17 1n64H1 GLN 131 HA 0.03 0.09 0.51 -0.75 4.36 4.23 1n64H1 GLN 131 HB2 0.02 0.03 0.01 -0.04 2.15 2.16 1n64H1 GLN 131 HB3 0.02 0.02 0.10 -0.04 2.02 2.12 1n64H1 GLN 131 HG2 0.02 -0.01 -0.01 -0.04 2.40 2.35 1n64H1 GLN 131 HG3 0.01 -0.00 -0.03 -0.04 2.39 2.33 1n64H1 GLN 131 HE21 0.01 -0.00 0.04 -0.04 6.97 6.97 1n64H1 GLN 131 HE22 0.01 0.00 0.02 -0.04 7.69 7.68 1n64H1 THR 132 H 0.03 0.11 0.16 -0.55 8.28 8.03 1n64H1 THR 132 HA 0.05 0.12 0.65 -0.75 4.39 4.46 1n64H1 THR 132 HB 0.03 -0.06 0.16 -0.04 4.32 4.41 1n64H1 THR 132 HG23 0.05 0.01 -0.11 -0.04 1.22 1.13 1n64H1 ASN 133 H 0.04 0.21 0.18 -0.55 8.53 8.42 1n64H1 ASN 133 HA 0.02 0.18 0.86 -0.75 4.76 5.07 1n64H1 ASN 133 HB2 0.01 0.23 0.15 -0.04 2.88 3.23 1n64H1 ASN 133 HB3 0.01 -0.19 0.20 -0.04 2.79 2.77 1n64H1 ASN 133 HD21 0.01 0.00 -0.02 -0.04 7.03 6.97 1n64H1 ASN 133 HD22 0.01 -0.07 0.05 -0.04 7.74 7.69 1n64H1 SER 134 H 0.01 0.13 0.17 -0.55 8.46 8.22 1n64H1 SER 134 HA 0.02 0.07 0.44 -0.75 4.49 4.26 1n64H1 SER 134 HB2 0.01 0.02 0.15 -0.04 3.95 4.09 1n64H1 SER 134 HB3 0.01 -0.01 0.11 -0.04 3.93 4.00 1n64H1 MET 135 H 0.01 0.09 -0.12 -0.55 8.47 7.90 1n64H1 MET 135 HA 0.01 0.11 0.93 -0.75 4.52 4.81 1n64H1 MET 135 HB2 -0.01 -0.04 -0.05 -0.04 2.15 2.01 1n64H1 MET 135 HB3 -0.02 0.09 -0.13 -0.04 2.03 1.93 1n64H1 MET 135 HG2 -0.00 -0.13 -0.29 -0.04 2.63 2.17 1n64H1 MET 135 HG3 -0.01 0.02 -0.12 -0.04 2.56 2.41 1n64H1 MET 135 HE3 -0.03 0.01 -0.23 -0.04 2.10 1.80 1n64H1 VAL 136 H -0.02 0.89 0.31 -0.55 8.24 8.87 1n64H1 VAL 136 HA -0.02 0.15 1.04 -0.75 4.13 4.54 1n64H1 VAL 136 HB 0.08 -0.02 -0.07 -0.04 2.12 2.07 1n64H1 VAL 136 HG13 -0.01 0.03 -0.13 -0.04 0.97 0.82 1n64H1 VAL 136 HG23 -0.07 0.03 -0.07 -0.04 0.95 0.80 1n64H1 THR 137 H -0.09 0.15 0.17 -0.55 8.28 7.97 1n64H1 THR 137 HA -0.18 0.28 1.06 -0.75 4.39 4.80 1n64H1 THR 137 HB -0.07 -0.04 0.10 -0.04 4.32 4.27 1n64H1 THR 137 HG23 -0.08 0.01 -0.11 -0.04 1.22 1.00 1n64H1 LEU 138 H -0.32 0.70 0.46 -0.55 8.37 8.66 1n64H1 LEU 138 HA -0.24 0.27 0.95 -0.75 4.35 4.57 1n64H1 LEU 138 HB2 -0.45 -0.05 0.04 -0.04 1.64 1.14 1n64H1 LEU 138 HB3 -0.24 -0.00 0.12 -0.04 1.64 1.48 1n64H1 LEU 138 HG -0.59 -0.05 -0.44 -0.04 1.64 0.52 1n64H1 LEU 138 HD13 -1.10 -0.01 -0.09 -0.04 0.93 -0.31 1n64H1 LEU 138 HD23 -0.98 0.05 0.01 -0.04 0.89 -0.07 1n64H1 GLY 139 H 0.05 0.46 0.35 -0.55 8.43 8.74 1n64H1 GLY 139 HA2 0.20 0.26 1.04 -0.51 4.01 5.01 1n64H1 GLY 139 HA3 0.12 -0.00 0.35 -0.51 4.01 3.97 1n64H1 CYS 140 H 0.36 0.64 0.41 -0.55 8.50 9.37 1n64H1 CYS 140 HA 0.13 0.22 0.92 -0.75 4.58 5.09 1n64H1 CYS 140 HB2 0.01 -0.04 -0.14 -0.04 2.97 2.77 1n64H1 CYS 140 HB3 0.10 -0.04 0.04 -0.04 2.97 3.03 1n64H1 LEU 141 H 0.11 0.76 0.32 -0.55 8.37 9.00 1n64H1 LEU 141 HA 0.11 0.19 1.17 -0.75 4.35 5.07 1n64H1 LEU 141 HB2 0.13 -0.03 -0.04 -0.04 1.64 1.66 1n64H1 LEU 141 HB3 0.21 0.01 0.17 -0.04 1.64 1.99 1n64H1 LEU 141 HG 0.18 -0.01 -0.29 -0.04 1.64 1.47 1n64H1 LEU 141 HD13 0.10 0.06 -0.06 -0.04 0.93 0.99 1n64H1 LEU 141 HD23 0.17 -0.01 -0.07 -0.04 0.89 0.93 1n64H1 VAL 142 H 0.09 0.75 0.28 -0.55 8.24 8.82 1n64H1 VAL 142 HA -0.05 0.29 1.00 -0.75 4.13 4.62 1n64H1 VAL 142 HB 0.06 -0.05 0.10 -0.04 2.12 2.18 1n64H1 VAL 142 HG13 -0.12 -0.00 -0.22 -0.04 0.97 0.59 1n64H1 VAL 142 HG23 -0.05 -0.00 -0.25 -0.04 0.95 0.61 1n64H1 LYS 143 H -0.02 0.68 0.33 -0.55 8.42 8.86 1n64H1 LYS 143 HA 0.13 0.16 1.24 -0.75 4.32 5.09 1n64H1 LYS 143 HB2 0.12 -0.03 -0.09 -0.04 1.87 1.83 1n64H1 LYS 143 HB3 0.15 0.04 0.06 -0.04 1.79 2.00 1n64H1 LYS 143 HG2 0.09 0.07 -0.32 -0.04 1.46 1.26 1n64H1 LYS 143 HG3 0.07 -0.02 0.02 -0.04 1.46 1.49 1n64H1 LYS 143 HD2 0.22 -0.01 -0.06 -0.04 1.69 1.80 1n64H1 LYS 143 HD3 0.09 -0.00 -0.07 -0.04 1.68 1.67 1n64H1 LYS 143 HE2 0.11 -0.01 -0.07 -0.04 2.99 2.98 1n64H1 LYS 143 HE3 0.08 -0.02 -0.06 -0.04 2.99 2.95 1n64H1 GLY 144 H 0.04 0.35 0.27 -0.55 8.43 8.54 1n64H1 GLY 144 HA2 0.01 -0.00 0.29 -0.51 4.01 3.80 1n64H1 GLY 144 HA3 0.05 0.05 0.50 -0.51 4.01 4.09 1n64H1 TYR 145 H -0.13 0.27 0.04 -0.55 8.29 7.91 1n64H1 TYR 145 HA -0.04 0.45 0.71 -0.75 4.56 4.93 1n64H1 TYR 145 HB2 -0.81 0.03 -0.03 -0.04 3.06 2.21 1n64H1 TYR 145 HB3 -0.28 -0.11 -0.27 -0.04 2.98 2.28 1n64H1 TYR 145 HD2 -0.11 0.05 -0.44 -0.04 7.15 6.61 1n64H1 TYR 145 HE2 -0.10 0.05 -0.19 -0.04 6.85 6.58 1n64H1 PHE 146 H 0.31 0.17 0.15 -0.55 8.34 8.42 1n64H1 PHE 146 HA 0.12 0.20 1.29 -0.75 4.62 5.48 1n64H1 PHE 146 HB2 0.04 0.17 -0.03 -0.04 3.15 3.29 1n64H1 PHE 146 HB3 0.14 -0.14 0.15 -0.04 3.06 3.17 1n64H1 PHE 146 HD2 -0.00 0.02 -0.29 -0.04 7.28 6.96 1n64H1 PHE 146 HE2 -0.01 -0.02 -0.21 -0.04 7.38 7.11 1n64H1 PHE 146 HZ 0.05 -0.10 -0.17 -0.04 7.32 7.06 1n64H1 PRO 147 HA -0.39 -0.05 0.30 -0.51 4.44 3.79 1n64H1 PRO 147 HB2 0.06 0.00 -0.01 -0.04 2.28 2.29 1n64H1 PRO 147 HB3 -0.03 0.03 0.02 -0.04 2.02 2.00 1n64H1 PRO 147 HG2 0.12 0.06 0.05 -0.04 2.03 2.22 1n64H1 PRO 147 HG3 0.13 0.07 0.05 -0.04 2.03 2.24 1n64H1 PRO 147 HD2 0.52 0.08 0.08 -0.04 3.68 4.32 1n64H1 PRO 147 HD3 0.48 0.06 0.20 -0.04 3.65 4.35 1n64H1 GLU 148 H -0.18 -0.03 0.10 -0.55 8.60 7.95 1n64H1 GLU 148 HA -0.15 0.16 0.27 -0.75 4.29 3.81 1n64H1 GLU 148 HB2 -0.27 -0.05 0.10 -0.04 2.09 1.82 1n64H1 GLU 148 HB3 -0.15 -0.01 -0.00 -0.04 1.99 1.78 1n64H1 GLU 148 HG2 -1.36 0.02 -0.03 -0.04 2.34 0.93 1n64H1 GLU 148 HG3 -0.33 -0.03 -0.03 -0.04 2.34 1.91 1n64H1 PRO 149 HA -0.04 -0.02 0.34 -0.51 4.44 4.22 1n64H1 PRO 149 HB2 -0.06 -0.05 0.09 -0.04 2.28 2.22 1n64H1 PRO 149 HB3 -0.04 0.03 0.06 -0.04 2.02 2.03 1n64H1 PRO 149 HG2 -0.04 0.04 -0.01 -0.04 2.03 1.98 1n64H1 PRO 149 HG3 -0.03 0.03 0.05 -0.04 2.03 2.03 1n64H1 PRO 149 HD2 -0.02 0.07 -0.42 -0.04 3.68 3.27 1n64H1 PRO 149 HD3 -0.06 -0.02 0.01 -0.04 3.65 3.54 1n64H1 VAL 150 H -0.06 0.20 0.27 -0.55 8.24 8.11 1n64H1 VAL 150 HA -0.09 0.22 0.88 -0.75 4.13 4.40 1n64H1 VAL 150 HB -0.25 -0.01 0.07 -0.04 2.12 1.88 1n64H1 VAL 150 HG13 -0.28 -0.04 -0.24 -0.04 0.97 0.38 1n64H1 VAL 150 HG23 -0.82 0.02 -0.22 -0.04 0.95 -0.11 1n64H1 THR 151 H -0.09 0.45 0.32 -0.55 8.28 8.42 1n64H1 THR 151 HA -0.05 0.22 1.07 -0.75 4.39 4.88 1n64H1 THR 151 HB -0.04 0.01 0.05 -0.04 4.32 4.29 1n64H1 THR 151 HG23 -0.04 0.01 -0.12 -0.04 1.22 1.03 1n64H1 VAL 152 H -0.04 0.25 0.18 -0.55 8.24 8.09 1n64H1 VAL 152 HA -0.14 0.40 0.98 -0.75 4.13 4.61 1n64H1 VAL 152 HB 0.01 -0.02 -0.02 -0.04 2.12 2.04 1n64H1 VAL 152 HG13 -0.19 -0.02 -0.21 -0.04 0.97 0.51 1n64H1 VAL 152 HG23 -0.07 -0.01 -0.36 -0.04 0.95 0.47 1n64H1 THR 153 H -0.25 0.47 0.34 -0.55 8.28 8.30 1n64H1 THR 153 HA 0.06 0.25 0.80 -0.75 4.39 4.74 1n64H1 THR 153 HB 0.01 -0.11 0.10 -0.04 4.32 4.28 1n64H1 THR 153 HG23 -0.02 0.02 -0.22 -0.04 1.22 0.96 1n64H1 TRP 154 H 0.20 0.32 0.21 -0.55 7.97 8.16 1n64H1 TRP 154 HA -0.01 0.31 1.04 -0.75 4.62 5.21 1n64H1 TRP 154 HB2 -0.02 0.18 0.07 -0.04 3.23 3.42 1n64H1 TRP 154 HB3 -0.02 0.01 -0.02 -0.04 3.23 3.16 1n64H1 TRP 154 HD1 -0.03 0.01 -0.29 -0.04 7.22 6.88 1n64H1 TRP 154 HE1 -0.01 -0.00 -0.31 -0.04 10.20 9.83 1n64H1 TRP 154 HE3 -0.03 -0.04 -0.28 -0.04 7.59 7.21 1n64H1 TRP 154 HZ2 0.01 0.09 -0.29 -0.04 7.44 7.20 1n64H1 TRP 154 HZ3 -0.05 0.03 -0.28 -0.04 7.13 6.79 1n64H1 TRP 154 HH2 -0.02 -0.04 -0.52 -0.04 7.19 6.57 1n64H1 ASN 155 H 0.11 0.60 0.27 -0.55 8.53 8.96 1n64H1 ASN 155 HA 0.07 0.06 0.31 -0.75 4.76 4.44 1n64H1 ASN 155 HB2 0.13 -0.02 -0.24 -0.04 2.88 2.71 1n64H1 ASN 155 HB3 0.08 0.04 0.20 -0.04 2.79 3.06 1n64H1 ASN 155 HD21 0.12 0.39 0.11 -0.04 7.03 7.62 1n64H1 ASN 155 HD22 0.09 -0.04 -0.01 -0.04 7.74 7.74 1n64H1 SER 156 H 0.01 0.04 -0.50 -0.55 8.46 7.46 1n64H1 SER 156 HA -0.01 0.01 0.16 -0.75 4.49 3.90 1n64H1 SER 156 HB2 0.02 0.16 -0.08 -0.04 3.95 4.01 1n64H1 SER 156 HB3 0.00 0.03 0.14 -0.04 3.93 4.06 1n64H1 GLY 157 H 0.07 0.25 -0.18 -0.55 8.43 8.02 1n64H1 GLY 157 HA2 0.05 0.00 0.28 -0.51 4.01 3.83 1n64H1 GLY 157 HA3 0.03 0.16 0.62 -0.51 4.01 4.31 1n64H1 SER 158 H 0.05 0.44 -0.49 -0.55 8.46 7.91 1n64H1 SER 158 HA 0.03 0.00 0.32 -0.75 4.49 4.09 1n64H1 SER 158 HB2 0.06 -0.05 0.08 -0.04 3.95 3.99 1n64H1 SER 158 HB3 0.04 -0.06 0.04 -0.04 3.93 3.91 1n64H1 LEU 159 H 0.09 0.22 -0.39 -0.55 8.37 7.74 1n64H1 LEU 159 HA 0.01 0.10 0.76 -0.75 4.35 4.48 1n64H1 LEU 159 HB2 0.16 -0.09 -0.01 -0.04 1.64 1.66 1n64H1 LEU 159 HB3 -0.02 0.07 -0.08 -0.04 1.64 1.56 1n64H1 LEU 159 HG 0.08 -0.05 -0.15 -0.04 1.64 1.48 1n64H1 LEU 159 HD13 0.05 -0.01 -0.12 -0.04 0.93 0.82 1n64H1 LEU 159 HD23 0.00 0.04 -0.07 -0.04 0.89 0.83 1n64H1 SER 160 H -0.01 -0.00 0.17 -0.55 8.46 8.07 1n64H1 SER 160 HA 0.02 0.14 0.84 -0.75 4.49 4.74 1n64H1 SER 160 HB2 -0.01 -0.06 0.06 -0.04 3.95 3.90 1n64H1 SER 160 HB3 0.02 0.05 0.01 -0.04 3.93 3.97 1n64H1 SER 161 H -0.04 -0.04 0.22 -0.55 8.46 8.06 1n64H1 SER 161 HA -0.08 0.12 0.76 -0.75 4.49 4.54 1n64H1 SER 161 HB2 -0.05 0.01 0.10 -0.04 3.95 3.98 1n64H1 SER 161 HB3 -0.04 0.02 0.12 -0.04 3.93 3.99 1n64H1 GLY 162 H -0.14 0.16 0.19 -0.55 8.43 8.10 1n64H1 GLY 162 HA2 -0.11 0.00 0.33 -0.51 4.01 3.72 1n64H1 GLY 162 HA3 -0.11 0.23 0.64 -0.51 4.01 4.25 1n64H1 VAL 163 H -0.24 0.13 -0.12 -0.55 8.24 7.46 1n64H1 VAL 163 HA -0.28 0.36 1.06 -0.75 4.13 4.52 1n64H1 VAL 163 HB -0.13 0.07 -0.06 -0.04 2.12 1.96 1n64H1 VAL 163 HG13 0.01 0.00 -0.18 -0.04 0.97 0.76 1n64H1 VAL 163 HG23 -0.22 0.01 -0.36 -0.04 0.95 0.33 1n64H1 HIS 164 H -0.08 0.62 0.23 -0.55 8.41 8.64 1n64H1 HIS 164 HA -0.22 0.13 0.75 -0.75 4.63 4.53 1n64H1 HIS 164 HB2 -0.15 -0.05 0.06 -0.04 3.26 3.09 1n64H1 HIS 164 HB3 -0.63 0.01 -0.05 -0.04 3.20 2.49 1n64H1 HIS 164 HD2 -0.08 -0.01 -0.33 -0.04 6.97 6.51 1n64H1 HIS 164 HE1 -0.07 -0.03 -0.01 -0.04 7.75 7.60 1n64H1 THR 165 H -0.15 0.25 0.13 -0.55 8.28 7.96 1n64H1 THR 165 HA 0.08 0.17 1.10 -0.75 4.39 4.98 1n64H1 THR 165 HB -0.01 -0.02 0.14 -0.04 4.32 4.40 1n64H1 THR 165 HG23 0.07 0.02 -0.11 -0.04 1.22 1.16 1n64H1 PHE 166 H 0.33 0.52 0.29 -0.55 8.34 8.93 1n64H1 PHE 166 HA 0.06 0.15 0.76 -0.75 4.62 4.83 1n64H1 PHE 166 HB2 0.06 -0.07 0.15 -0.04 3.15 3.25 1n64H1 PHE 166 HB3 0.05 0.08 0.06 -0.04 3.06 3.20 1n64H1 PHE 166 HD2 0.05 0.10 -0.07 -0.04 7.28 7.31 1n64H1 PHE 166 HE2 0.01 -0.02 -0.09 -0.04 7.38 7.24 1n64H1 PHE 166 HZ -0.07 -0.02 -0.09 -0.04 7.32 7.11 1n64H1 PRO 167 HA 0.07 -0.01 0.46 -0.51 4.44 4.45 1n64H1 PRO 167 HB2 0.10 0.01 0.06 -0.04 2.28 2.41 1n64H1 PRO 167 HB3 0.07 0.02 0.11 -0.04 2.02 2.18 1n64H1 PRO 167 HG2 0.07 0.00 0.11 -0.04 2.03 2.17 1n64H1 PRO 167 HG3 0.05 0.05 0.12 -0.04 2.03 2.20 1n64H1 PRO 167 HD2 0.19 0.05 0.23 -0.04 3.68 4.10 1n64H1 PRO 167 HD3 0.05 0.21 0.30 -0.04 3.65 4.17 1n64H1 ALA 168 H 0.06 0.04 0.19 -0.55 8.40 8.15 1n64H1 ALA 168 HA 0.14 0.19 0.57 -0.75 4.34 4.49 1n64H1 ALA 168 HB3 0.04 -0.02 0.03 -0.04 1.41 1.42 1n64H1 VAL 169 H 0.14 0.51 0.38 -0.55 8.24 8.72 1n64H1 VAL 169 HA 0.13 0.13 0.93 -0.75 4.13 4.57 1n64H1 VAL 169 HB 0.07 0.00 0.16 -0.04 2.12 2.31 1n64H1 VAL 169 HG13 0.03 -0.01 -0.16 -0.04 0.97 0.79 1n64H1 VAL 169 HG23 0.07 0.03 -0.04 -0.04 0.95 0.96 1n64H1 LEU 170 H 0.09 0.14 0.12 -0.55 8.37 8.18 1n64H1 LEU 170 HA -0.31 0.19 0.58 -0.75 4.35 4.05 1n64H1 LEU 170 HB2 -0.24 0.05 -0.05 -0.04 1.64 1.36 1n64H1 LEU 170 HB3 -0.04 -0.01 0.09 -0.04 1.64 1.64 1n64H1 LEU 170 HG -0.15 -0.10 -0.36 -0.04 1.64 0.98 1n64H1 LEU 170 HD13 -0.64 0.00 -0.31 -0.04 0.93 -0.06 1n64H1 LEU 170 HD23 -0.06 -0.00 -0.08 -0.04 0.89 0.71 1n64H1 GLN 171 H -0.17 0.61 0.03 -0.55 8.47 8.40 1n64H1 GLN 171 HA -0.05 0.05 0.74 -0.75 4.36 4.34 1n64H1 GLN 171 HB2 -0.03 0.02 -0.27 -0.04 2.15 1.83 1n64H1 GLN 171 HB3 -0.04 0.06 0.12 -0.04 2.02 2.12 1n64H1 GLN 171 HG2 -0.03 -0.02 -0.07 -0.04 2.40 2.23 1n64H1 GLN 171 HG3 -0.02 0.00 0.06 -0.04 2.39 2.39 1n64H1 GLN 171 HE21 -0.01 -0.02 -0.03 -0.04 6.97 6.87 1n64H1 GLN 171 HE22 -0.01 -0.01 -0.04 -0.04 7.69 7.58 1n64H1 SER 172 H -0.06 0.14 0.05 -0.55 8.46 8.04 1n64H1 SER 172 HA -0.07 -0.00 0.35 -0.75 4.49 4.01 1n64H1 SER 172 HB2 -0.05 0.03 0.16 -0.04 3.95 4.04 1n64H1 SER 172 HB3 -0.04 -0.02 0.04 -0.04 3.93 3.87 1n64H1 ASP 173 H -0.12 0.04 -0.09 -0.55 8.40 7.68 1n64H1 ASP 173 HA -0.20 -0.05 0.21 -0.75 4.63 3.84 1n64H1 ASP 173 HB2 -0.16 0.30 0.01 -0.04 2.71 2.82 1n64H1 ASP 173 HB3 -0.36 -0.02 0.14 -0.04 2.70 2.41 1n64H1 LEU 174 H -0.14 0.21 -0.80 -0.55 8.37 7.09 1n64H1 LEU 174 HA -0.05 0.27 0.82 -0.75 4.35 4.63 1n64H1 LEU 174 HB2 -0.07 0.11 -0.04 -0.04 1.64 1.60 1n64H1 LEU 174 HB3 -0.06 -0.06 -0.06 -0.04 1.64 1.42 1n64H1 LEU 174 HG -0.01 -0.03 -0.28 -0.04 1.64 1.28 1n64H1 LEU 174 HD13 -0.02 0.03 -0.23 -0.04 0.93 0.67 1n64H1 LEU 174 HD23 -0.01 -0.01 -0.04 -0.04 0.89 0.78 1n64H1 TYR 175 H -0.20 0.80 0.25 -0.55 8.29 8.59 1n64H1 TYR 175 HA -0.15 0.28 0.84 -0.75 4.56 4.77 1n64H1 TYR 175 HB2 -1.47 0.10 -0.02 -0.04 3.06 1.63 1n64H1 TYR 175 HB3 -0.38 -0.07 -0.05 -0.04 2.98 2.44 1n64H1 TYR 175 HD2 -0.20 0.13 -0.32 -0.04 7.15 6.71 1n64H1 TYR 175 HE2 -0.21 -0.02 -0.17 -0.04 6.85 6.42 1n64H1 THR 176 H 0.09 0.42 0.37 -0.55 8.28 8.62 1n64H1 THR 176 HA 0.13 0.20 0.95 -0.75 4.39 4.92 1n64H1 THR 176 HB 0.08 -0.02 0.14 -0.04 4.32 4.49 1n64H1 THR 176 HG23 0.02 0.01 -0.18 -0.04 1.22 1.03 1n64H1 LEU 177 H 0.19 0.92 0.43 -0.55 8.37 9.37 1n64H1 LEU 177 HA 0.16 0.17 0.85 -0.75 4.35 4.78 1n64H1 LEU 177 HB2 0.22 -0.03 -0.10 -0.04 1.64 1.69 1n64H1 LEU 177 HB3 0.20 -0.02 0.02 -0.04 1.64 1.80 1n64H1 LEU 177 HG 0.17 0.21 0.14 -0.04 1.64 2.12 1n64H1 LEU 177 HD13 0.08 -0.04 -0.06 -0.04 0.93 0.87 1n64H1 LEU 177 HD23 0.11 -0.04 -0.35 -0.04 0.89 0.56 1n64H1 SER 178 H 0.22 0.32 0.27 -0.55 8.46 8.72 1n64H1 SER 178 HA 0.16 0.25 1.04 -0.75 4.49 5.18 1n64H1 SER 178 HB2 0.12 0.03 0.10 -0.04 3.95 4.15 1n64H1 SER 178 HB3 0.07 0.00 -0.09 -0.04 3.93 3.87 1n64H1 SER 179 H 0.27 0.57 0.42 -0.55 8.46 9.17 1n64H1 SER 179 HA 0.33 0.25 1.04 -0.75 4.49 5.35 1n64H1 SER 179 HB2 0.25 0.01 -0.13 -0.04 3.95 4.04 1n64H1 SER 179 HB3 0.45 -0.07 0.01 -0.04 3.93 4.28 1n64H1 SER 180 H 0.18 0.69 0.41 -0.55 8.46 9.20 1n64H1 SER 180 HA -0.03 0.32 1.24 -0.75 4.49 5.26 1n64H1 SER 180 HB2 -0.01 0.07 0.10 -0.04 3.95 4.07 1n64H1 SER 180 HB3 0.18 -0.06 -0.04 -0.04 3.93 3.97 1n64H1 VAL 181 H -0.49 0.60 0.35 -0.55 8.24 8.16 1n64H1 VAL 181 HA -0.48 0.34 0.94 -0.75 4.13 4.17 1n64H1 VAL 181 HB -2.08 -0.03 -0.23 -0.04 2.12 -0.26 1n64H1 VAL 181 HG13 -1.12 -0.01 -0.12 -0.04 0.97 -0.32 1n64H1 VAL 181 HG23 -0.46 0.00 -0.22 -0.04 0.95 0.24 1n64H1 THR 182 H -0.22 0.61 0.29 -0.55 8.28 8.40 1n64H1 THR 182 HA -0.18 0.34 1.21 -0.75 4.39 5.00 1n64H1 THR 182 HB -0.08 -0.04 -0.11 -0.04 4.32 4.05 1n64H1 THR 182 HG23 -0.06 0.06 0.09 -0.04 1.22 1.27 1n64H1 VAL 183 H -0.12 0.63 0.33 -0.55 8.24 8.53 1n64H1 VAL 183 HA -0.05 0.16 0.82 -0.75 4.13 4.30 1n64H1 VAL 183 HB -0.01 0.01 0.08 -0.04 2.12 2.16 1n64H1 VAL 183 HG13 -0.11 0.01 -0.31 -0.04 0.97 0.51 1n64H1 VAL 183 HG23 -0.02 0.06 -0.23 -0.04 0.95 0.72 1n64H1 PRO 184 HA 0.02 0.20 0.73 -0.51 4.44 4.88 1n64H1 PRO 184 HB2 0.04 -0.07 0.11 -0.04 2.28 2.32 1n64H1 PRO 184 HB3 0.02 0.07 0.18 -0.04 2.02 2.25 1n64H1 PRO 184 HG2 0.01 0.05 0.09 -0.04 2.03 2.15 1n64H1 PRO 184 HG3 0.00 0.05 0.08 -0.04 2.03 2.12 1n64H1 PRO 184 HD2 0.02 0.12 0.21 -0.04 3.68 3.98 1n64H1 PRO 184 HD3 -0.01 0.17 0.23 -0.04 3.65 4.00 1n64H1 SER 185 H 0.05 0.55 0.24 -0.55 8.46 8.76 1n64H1 SER 185 HA 0.17 0.11 0.43 -0.75 4.49 4.44 1n64H1 SER 185 HB2 0.06 -0.02 0.04 -0.04 3.95 3.99 1n64H1 SER 185 HB3 0.10 0.01 0.05 -0.04 3.93 4.05 1n64H1 SER 186 H 0.05 0.08 -0.20 -0.55 8.46 7.84 1n64H1 SER 186 HA 0.04 0.10 0.38 -0.75 4.49 4.26 1n64H1 SER 186 HB2 0.02 0.01 0.09 -0.04 3.95 4.03 1n64H1 SER 186 HB3 0.03 -0.01 0.10 -0.04 3.93 4.00 1n64H1 THR 187 H 0.09 0.40 -0.59 -0.55 8.28 7.64 1n64H1 THR 187 HA 0.06 0.17 0.89 -0.75 4.39 4.75 1n64H1 THR 187 HB 0.09 -0.03 0.11 -0.04 4.32 4.44 1n64H1 THR 187 HG23 0.04 -0.03 -0.09 -0.04 1.22 1.10 1n64H1 TRP 188 H 0.21 0.49 -0.10 -0.55 7.97 8.02 1n64H1 TRP 188 HA 0.02 0.15 0.81 -0.75 4.62 4.84 1n64H1 TRP 188 HB2 0.01 0.02 -0.17 -0.04 3.23 3.05 1n64H1 TRP 188 HB3 0.01 -0.02 0.00 -0.04 3.23 3.18 1n64H1 TRP 188 HD1 0.04 0.21 0.05 -0.04 7.22 7.49 1n64H1 TRP 188 HE1 0.06 0.19 0.15 -0.04 10.20 10.56 1n64H1 TRP 188 HE3 0.01 -0.02 -0.20 -0.04 7.59 7.34 1n64H1 TRP 188 HZ2 0.05 0.03 -0.38 -0.04 7.44 7.10 1n64H1 TRP 188 HZ3 0.02 -0.02 -0.06 -0.04 7.13 7.03 1n64H1 TRP 188 HH2 0.03 -0.08 -0.11 -0.04 7.19 7.00 1n64H1 PRO 189 HA -1.25 0.17 0.30 -0.51 4.44 3.15 1n64H1 PRO 189 HB2 -0.62 0.02 0.11 -0.04 2.28 1.76 1n64H1 PRO 189 HB3 -1.87 0.04 0.11 -0.04 2.02 0.26 1n64H1 PRO 189 HG2 -0.38 0.02 -0.07 -0.04 2.03 1.56 1n64H1 PRO 189 HG3 -0.56 0.00 0.06 -0.04 2.03 1.49 1n64H1 PRO 189 HD2 -0.31 0.10 0.29 -0.04 3.68 3.72 1n64H1 PRO 189 HD3 -0.79 0.08 0.17 -0.04 3.65 3.07 1n64H1 SER 190 H -0.11 0.09 -0.39 -0.55 8.46 7.50 1n64H1 SER 190 HA -0.07 -0.01 0.29 -0.75 4.49 3.95 1n64H1 SER 190 HB2 0.01 0.02 -0.04 -0.04 3.95 3.90 1n64H1 SER 190 HB3 -0.01 -0.05 -0.01 -0.04 3.93 3.82 1n64H1 GLU 191 H 0.07 0.79 0.00 -0.55 8.60 8.92 1n64H1 GLU 191 HA 0.05 0.05 0.85 -0.75 4.29 4.48 1n64H1 GLU 191 HB2 0.12 0.14 0.14 -0.04 2.09 2.44 1n64H1 GLU 191 HB3 0.09 -0.04 0.06 -0.04 1.99 2.06 1n64H1 GLU 191 HG2 0.04 -0.01 -0.03 -0.04 2.34 2.30 1n64H1 GLU 191 HG3 0.05 -0.03 -0.00 -0.04 2.34 2.32 1n64H1 THR 192 H 0.09 0.05 0.12 -0.55 8.28 7.99 1n64H1 THR 192 HA 0.23 0.17 0.45 -0.75 4.39 4.48 1n64H1 THR 192 HB 0.13 -0.05 0.01 -0.04 4.32 4.36 1n64H1 THR 192 HG23 0.06 0.03 0.01 -0.04 1.22 1.28 1n64H1 VAL 193 H 0.30 0.26 0.19 -0.55 8.24 8.44 1n64H1 VAL 193 HA 0.21 0.09 0.78 -0.75 4.13 4.45 1n64H1 VAL 193 HB 0.13 0.03 0.11 -0.04 2.12 2.34 1n64H1 VAL 193 HG13 0.26 -0.02 -0.19 -0.04 0.97 0.98 1n64H1 VAL 193 HG23 0.13 0.05 -0.25 -0.04 0.95 0.84 1n64H1 THR 194 H 0.19 0.14 0.17 -0.55 8.28 8.23 1n64H1 THR 194 HA 0.07 0.41 0.97 -0.75 4.39 5.09 1n64H1 THR 194 HB -0.01 0.03 -0.33 -0.04 4.32 3.97 1n64H1 THR 194 HG23 0.08 -0.00 -0.29 -0.04 1.22 0.96 1n64H1 CYS 195 H -0.28 0.54 0.24 -0.55 8.50 8.45 1n64H1 CYS 195 HA -1.01 0.23 1.16 -0.75 4.58 4.21 1n64H1 CYS 195 HB2 -1.02 0.04 -0.06 -0.04 2.97 1.90 1n64H1 CYS 195 HB3 -2.86 0.01 -0.05 -0.04 2.97 0.03 1n64H1 ASN 196 H -0.43 0.69 0.25 -0.55 8.53 8.49 1n64H1 ASN 196 HA -0.17 0.28 1.04 -0.75 4.76 5.15 1n64H1 ASN 196 HB2 -0.13 -0.06 0.06 -0.04 2.88 2.71 1n64H1 ASN 196 HB3 -0.10 0.09 -0.04 -0.04 2.79 2.70 1n64H1 ASN 196 HD21 -0.06 -0.06 -0.24 -0.04 7.03 6.62 1n64H1 ASN 196 HD22 -0.10 0.11 -0.28 -0.04 7.74 7.43 1n64H1 VAL 197 H -0.15 0.56 0.31 -0.55 8.24 8.41 1n64H1 VAL 197 HA -0.14 0.45 1.24 -0.75 4.13 4.93 1n64H1 VAL 197 HB -0.15 0.07 0.00 -0.04 2.12 2.01 1n64H1 VAL 197 HG13 -0.19 -0.02 -0.22 -0.04 0.97 0.51 1n64H1 VAL 197 HG23 -0.13 -0.03 -0.29 -0.04 0.95 0.46 1n64H1 ALA 198 H -0.10 0.49 0.27 -0.55 8.40 8.51 1n64H1 ALA 198 HA -0.05 0.20 0.76 -0.75 4.34 4.50 1n64H1 ALA 198 HB3 -0.06 -0.01 -0.02 -0.04 1.41 1.29 1n64H1 HIS 199 H 0.01 0.43 0.03 -0.55 8.41 8.34 1n64H1 HIS 199 HA -0.14 0.34 0.94 -0.75 4.63 5.02 1n64H1 HIS 199 HB2 -0.21 0.02 -0.04 -0.04 3.26 3.00 1n64H1 HIS 199 HB3 -0.07 -0.08 0.17 -0.04 3.20 3.17 1n64H1 HIS 199 HD2 -0.19 0.29 -0.10 -0.04 6.97 6.92 1n64H1 HIS 199 HE1 0.15 -0.09 -0.14 -0.04 7.75 7.63 1n64H1 PRO 200 HA -0.09 0.04 0.44 -0.51 4.44 4.32 1n64H1 PRO 200 HB2 -0.12 0.04 0.06 -0.04 2.28 2.22 1n64H1 PRO 200 HB3 -0.07 0.03 0.05 -0.04 2.02 1.98 1n64H1 PRO 200 HG2 -0.07 0.05 -0.01 -0.04 2.03 1.96 1n64H1 PRO 200 HG3 -0.07 0.02 -0.04 -0.04 2.03 1.91 1n64H1 PRO 200 HD2 -0.13 0.32 0.12 -0.04 3.68 3.95 1n64H1 PRO 200 HD3 -0.08 0.25 -0.45 -0.04 3.65 3.33 1n64H1 ALA 201 H -0.44 0.25 -0.15 -0.55 8.40 7.52 1n64H1 ALA 201 HA -0.13 0.05 0.32 -0.75 4.34 3.83 1n64H1 ALA 201 HB3 -0.31 0.02 0.02 -0.04 1.41 1.10 1n64H1 SER 202 H -0.28 0.28 -0.66 -0.55 8.46 7.25 1n64H1 SER 202 HA 0.03 0.22 0.88 -0.75 4.49 4.87 1n64H1 SER 202 HB2 0.13 0.01 0.07 -0.04 3.95 4.12 1n64H1 SER 202 HB3 0.24 -0.03 -0.29 -0.04 3.93 3.80 1n64H1 SER 203 H -0.06 0.58 0.04 -0.55 8.46 8.47 1n64H1 SER 203 HA -0.03 -0.01 0.32 -0.75 4.49 4.02 1n64H1 SER 203 HB2 0.01 0.25 0.01 -0.04 3.95 4.17 1n64H1 SER 203 HB3 -0.00 -0.07 0.21 -0.04 3.93 4.02 1n64H1 THR 204 H 0.00 0.41 -0.18 -0.55 8.28 7.96 1n64H1 THR 204 HA 0.01 0.19 0.73 -0.75 4.39 4.55 1n64H1 THR 204 HB 0.08 -0.14 0.12 -0.04 4.32 4.35 1n64H1 THR 204 HG23 -0.02 0.01 -0.20 -0.04 1.22 0.97 1n64H1 LYS 205 H -0.02 0.31 0.10 -0.55 8.42 8.25 1n64H1 LYS 205 HA -0.04 0.18 0.78 -0.75 4.32 4.49 1n64H1 LYS 205 HB2 -0.03 0.02 -0.39 -0.04 1.87 1.44 1n64H1 LYS 205 HB3 -0.02 -0.01 0.05 -0.04 1.79 1.77 1n64H1 LYS 205 HG2 -0.04 0.04 0.01 -0.04 1.46 1.43 1n64H1 LYS 205 HG3 -0.03 -0.03 -0.08 -0.04 1.46 1.28 1n64H1 LYS 205 HD2 -0.03 -0.02 -0.13 -0.04 1.69 1.47 1n64H1 LYS 205 HD3 -0.04 0.01 -0.27 -0.04 1.68 1.34 1n64H1 LYS 205 HE2 -0.04 -0.00 -0.12 -0.04 2.99 2.79 1n64H1 LYS 205 HE3 -0.03 -0.00 -0.09 -0.04 2.99 2.83 1n64H1 VAL 206 H -0.07 0.69 0.32 -0.55 8.24 8.63 1n64H1 VAL 206 HA -0.04 0.13 0.71 -0.75 4.13 4.17 1n64H1 VAL 206 HB -0.04 0.07 -0.15 -0.04 2.12 1.95 1n64H1 VAL 206 HG13 -0.08 -0.01 -0.13 -0.04 0.97 0.70 1n64H1 VAL 206 HG23 -0.04 0.01 -0.02 -0.04 0.95 0.86 1n64H1 ASP 207 H -0.04 0.25 0.17 -0.55 8.40 8.23 1n64H1 ASP 207 HA -0.11 0.30 0.96 -0.75 4.63 5.02 1n64H1 ASP 207 HB2 -0.03 -0.00 0.08 -0.04 2.71 2.72 1n64H1 ASP 207 HB3 -0.05 -0.04 -0.11 -0.04 2.70 2.46 1n64H1 LYS 208 H -0.13 0.61 0.23 -0.55 8.42 8.57 1n64H1 LYS 208 HA -0.01 0.20 1.11 -0.75 4.32 4.87 1n64H1 LYS 208 HB2 -0.10 -0.04 0.09 -0.04 1.87 1.78 1n64H1 LYS 208 HB3 -0.00 0.07 -0.04 -0.04 1.79 1.78 1n64H1 LYS 208 HG2 -0.06 -0.07 -0.28 -0.04 1.46 1.01 1n64H1 LYS 208 HG3 -0.05 0.00 -0.24 -0.04 1.46 1.14 1n64H1 LYS 208 HD2 0.04 0.04 0.03 -0.04 1.69 1.76 1n64H1 LYS 208 HD3 0.02 0.00 0.11 -0.04 1.68 1.77 1n64H1 LYS 208 HE2 0.02 -0.02 0.07 -0.04 2.99 3.02 1n64H1 LYS 208 HE3 -0.01 -0.00 0.01 -0.04 2.99 2.95 1n64H1 LYS 209 H 0.03 0.18 0.14 -0.55 8.42 8.21 1n64H1 LYS 209 HA 0.09 0.07 0.62 -0.75 4.32 4.34 1n64H1 LYS 209 HB2 0.06 -0.02 0.06 -0.04 1.87 1.92 1n64H1 LYS 209 HB3 0.08 0.01 0.06 -0.04 1.79 1.89 1n64H1 LYS 209 HG2 0.15 0.09 -0.19 -0.04 1.46 1.47 1n64H1 LYS 209 HG3 0.12 -0.06 -0.03 -0.04 1.46 1.45 1n64H1 LYS 209 HD2 0.06 -0.03 -0.04 -0.04 1.69 1.64 1n64H1 LYS 209 HD3 0.07 0.00 -0.06 -0.04 1.68 1.65 1n64H1 LYS 209 HE2 0.09 0.07 -0.07 -0.04 2.99 3.04 1n64H1 LYS 209 HE3 0.09 -0.07 -0.02 -0.04 2.99 2.95 1n64H1 ILE 210 H 0.22 0.59 0.36 -0.55 8.25 8.87 1n64H1 ILE 210 HA 0.19 0.13 0.94 -0.75 4.18 4.68 1n64H1 ILE 210 HB 0.20 -0.01 0.21 -0.04 1.89 2.25 1n64H1 ILE 210 HG12 0.17 -0.01 -0.08 -0.04 1.49 1.52 1n64H1 ILE 210 HG13 0.19 0.05 -0.09 -0.04 1.21 1.32 1n64H1 ILE 210 HG23 0.08 -0.01 -0.18 -0.04 0.93 0.78 1n64H1 ILE 210 HD13 0.43 -0.03 -0.11 -0.04 0.88 1.12 1n64H1 VAL 211 H 0.20 0.22 0.10 -0.55 8.24 8.22 1n64H1 VAL 211 HA 0.20 0.16 0.78 -0.75 4.13 4.52 1n64H1 VAL 211 HB 0.11 0.01 0.07 -0.04 2.12 2.27 1n64H1 VAL 211 HG13 0.04 0.02 -0.00 -0.04 0.97 0.98 1n64H1 VAL 211 HG23 0.10 0.01 -0.11 -0.04 0.95 0.91 1n64H1 PRO 212 HA 0.40 0.08 0.35 -0.51 4.44 4.77 1n64H1 PRO 212 HB2 -0.05 0.02 -0.01 -0.04 2.28 2.20 1n64H1 PRO 212 HB3 -0.33 0.05 0.08 -0.04 2.02 1.78 1n64H1 PRO 212 HG2 -0.11 0.00 0.02 -0.04 2.03 1.91 1n64H1 PRO 212 HG3 -0.37 0.05 0.06 -0.04 2.03 1.73 1n64H1 PRO 212 HD2 -0.07 0.06 0.24 -0.04 3.68 3.86 1n64H1 PRO 212 HD3 -0.41 0.18 0.19 -0.04 3.65 3.57 1n64H1 ARG 213 H 0.15 0.21 -0.00 -0.55 8.46 8.26 1n64H1 ARG 213 HA 0.07 -0.01 0.16 -0.75 4.34 3.81 1n64H1 ARG 213 HB2 0.04 0.37 0.22 -0.04 1.90 2.49 1n64H1 ARG 213 HB3 0.03 -0.06 0.10 -0.04 1.80 1.84 1n64H1 ARG 213 HG2 0.02 -0.03 -0.02 -0.04 1.67 1.61 1n64H1 ARG 213 HG3 0.02 -0.05 -0.31 -0.04 1.67 1.28 1n64H1 ARG 213 HD2 0.01 -0.03 -0.02 -0.04 3.22 3.14 1n64H1 ARG 213 HD3 -0.00 -0.02 -0.05 -0.04 3.22 3.11