============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 30 rings ring int. center anis. iso. TYR 13 0.840 -2.836 -44.508 -73.515 -99.200 -91.000 HIS 20 0.900 -4.398 -25.041 -72.242 -99.200 -91.000 TYR 29 0.840 -9.419 -32.633 -70.301 -99.200 -91.000 TYR 32 0.840 -3.599 -43.549 -79.712 -99.200 -91.000 HIS 43 0.900 -13.915 -41.143 -89.965 -99.200 -91.000 PHE 46 1.000 -20.131 -39.235 -81.287 -99.200 -91.000 TYR 48 0.840 -15.756 -35.041 -78.921 -99.200 -91.000 TYR 58 0.840 -7.141 -47.335 -66.368 -99.200 -91.000 TRP 68 1.040 -19.206 -53.890 -62.800 -99.200 -91.000 TRP6 68 1.020 -17.186 -54.731 -63.671 -99.200 -91.000 TYR 77 0.840 -23.563 -49.130 -61.584 -99.200 -91.000 PHE 99 1.000 -14.166 -53.592 -73.432 -99.200 -91.000 PHE 103 1.000 -7.986 -47.663 -78.452 -99.200 -91.000 TYR 132 0.840 7.211 -59.554 -57.747 -99.200 -91.000 PHE 143 1.000 -1.908 -62.346 -66.833 -99.200 -91.000 PHE 144 1.000 0.814 -60.793 -62.622 -99.200 -91.000 PHE 152 1.000 2.515 -65.421 -65.937 -99.200 -91.000 TRP 156 1.040 -3.026 -63.538 -56.549 -99.200 -91.000 TRP6 156 1.020 -3.461 -61.220 -56.562 -99.200 -91.000 TYR 158 0.840 6.129 -60.305 -53.313 -99.200 -91.000 PHE 167 1.000 -1.694 -55.427 -55.191 -99.200 -91.000 TYR 185 0.840 7.065 -51.135 -56.810 -99.200 -91.000 TYR 187 0.840 3.420 -49.907 -61.891 -99.200 -91.000 TYR 196 0.840 4.462 -41.046 -72.468 -99.200 -91.000 TYR 217 0.840 -4.706 -50.001 -73.885 -99.200 -91.000 TRP 251 1.040 -0.542 -37.964 -79.372 -99.200 -91.000 TRP6 251 1.020 -0.346 -35.971 -78.129 -99.200 -91.000 TRP 252 1.040 3.597 -44.688 -76.840 -99.200 -91.000 TRP6 252 1.020 1.306 -44.193 -76.927 -99.200 -91.000 TYR 253 0.840 7.815 -45.245 -80.643 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3ijxH1 LYS 4 HA 0.00 -0.10 0.21 -0.75 4.32 3.68 3ijxH1 THR 5 H 0.01 0.06 0.06 -0.55 8.28 7.86 3ijxH1 THR 5 HA 0.05 0.28 0.63 -0.75 4.39 4.59 3ijxH1 THR 5 HB 0.01 -0.05 0.06 -0.04 4.32 4.30 3ijxH1 THR 5 HG23 0.02 -0.01 -0.38 -0.04 1.22 0.81 3ijxH1 VAL 6 H 0.05 0.61 0.39 -0.55 8.24 8.74 3ijxH1 VAL 6 HA -0.09 0.06 0.55 -0.75 4.13 3.90 3ijxH1 VAL 6 HB -0.06 -0.08 0.02 -0.04 2.12 1.96 3ijxH1 VAL 6 HG13 -0.27 -0.01 -0.24 -0.04 0.97 0.41 3ijxH1 VAL 6 HG23 -0.63 0.05 0.01 -0.04 0.95 0.33 3ijxH1 VAL 7 H -0.04 0.15 0.18 -0.55 8.24 7.98 3ijxH1 VAL 7 HA 0.03 0.15 0.80 -0.75 4.13 4.35 3ijxH1 VAL 7 HB -0.02 -0.08 0.22 -0.04 2.12 2.19 3ijxH1 VAL 7 HG13 -0.01 0.03 -0.13 -0.04 0.97 0.82 3ijxH1 VAL 7 HG23 -0.00 0.05 0.00 -0.04 0.95 0.96 3ijxH1 VAL 8 H 0.06 0.71 0.28 -0.55 8.24 8.74 3ijxH1 VAL 8 HA -0.02 0.25 0.97 -0.75 4.13 4.58 3ijxH1 VAL 8 HB 0.06 -0.05 -0.00 -0.04 2.12 2.09 3ijxH1 VAL 8 HG13 -0.06 -0.02 -0.23 -0.04 0.97 0.62 3ijxH1 VAL 8 HG23 0.04 0.01 -0.22 -0.04 0.95 0.74 3ijxH1 THR 9 H -0.04 0.56 0.37 -0.55 8.28 8.62 3ijxH1 THR 9 HA -0.05 0.28 0.90 -0.75 4.39 4.76 3ijxH1 THR 9 HB -0.04 0.02 0.03 -0.04 4.32 4.28 3ijxH1 THR 9 HG23 -0.06 -0.00 -0.12 -0.04 1.22 1.00 3ijxH1 THR 10 H -0.10 0.47 0.36 -0.55 8.28 8.46 3ijxH1 THR 10 HA -0.10 0.03 0.40 -0.75 4.39 3.97 3ijxH1 THR 10 HB -0.10 0.15 -0.05 -0.04 4.32 4.27 3ijxH1 THR 10 HG23 -0.18 0.02 -0.23 -0.04 1.22 0.78 3ijxH1 ILE 11 H -0.13 0.29 0.19 -0.55 8.25 8.04 3ijxH1 ILE 11 HA -0.14 0.15 0.96 -0.75 4.18 4.40 3ijxH1 ILE 11 HB -0.29 -0.02 -0.29 -0.04 1.89 1.25 3ijxH1 ILE 11 HG12 -0.19 0.10 -0.06 -0.04 1.49 1.30 3ijxH1 ILE 11 HG13 -0.17 -0.01 0.12 -0.04 1.21 1.11 3ijxH1 ILE 11 HG23 -0.25 -0.02 -0.21 -0.04 0.93 0.42 3ijxH1 ILE 11 HD13 -0.62 0.08 -0.23 -0.04 0.88 0.07 3ijxH1 LEU 12 H -0.07 0.18 0.15 -0.55 8.37 8.08 3ijxH1 LEU 12 HA -0.03 0.31 0.79 -0.75 4.35 4.66 3ijxH1 LEU 12 HB2 -0.00 -0.02 0.22 -0.04 1.64 1.79 3ijxH1 LEU 12 HB3 0.02 0.00 0.05 -0.04 1.64 1.67 3ijxH1 LEU 12 HG -0.01 -0.06 -0.08 -0.04 1.64 1.45 3ijxH1 LEU 12 HD13 0.06 0.02 -0.02 -0.04 0.93 0.95 3ijxH1 LEU 12 HD23 0.07 0.02 -0.17 -0.04 0.89 0.76 3ijxH1 GLU 13 H -0.00 0.53 0.19 -0.55 8.60 8.77 3ijxH1 GLU 13 HA 0.07 0.05 0.76 -0.75 4.29 4.41 3ijxH1 GLU 13 HB2 0.06 0.05 -0.58 -0.04 2.09 1.57 3ijxH1 GLU 13 HB3 0.16 -0.06 0.02 -0.04 1.99 2.07 3ijxH1 GLU 13 HG2 0.24 -0.04 -0.05 -0.04 2.34 2.45 3ijxH1 GLU 13 HG3 0.35 0.07 -0.14 -0.04 2.34 2.58 3ijxH1 SER 14 H -0.02 0.17 0.12 -0.55 8.46 8.18 3ijxH1 SER 14 HA -0.32 -0.01 0.47 -0.75 4.49 3.87 3ijxH1 SER 14 HB2 -0.09 0.04 0.04 -0.04 3.95 3.90 3ijxH1 SER 14 HB3 -0.28 0.14 0.03 -0.04 3.93 3.77 3ijxH1 PRO 15 HA -0.54 0.04 0.31 -0.51 4.44 3.74 3ijxH1 PRO 15 HB2 -0.42 -0.05 0.21 -0.04 2.28 1.99 3ijxH1 PRO 15 HB3 -0.76 0.19 0.13 -0.04 2.02 1.55 3ijxH1 PRO 15 HG2 -1.60 -0.11 -0.08 -0.04 2.03 0.19 3ijxH1 PRO 15 HG3 -2.12 0.26 -0.04 -0.04 2.03 0.09 3ijxH1 PRO 15 HD2 -1.59 -0.00 0.20 -0.04 3.68 2.25 3ijxH1 PRO 15 HD3 -2.16 0.19 0.16 -0.04 3.65 1.79 3ijxH1 TYR 16 H -0.34 0.48 0.20 -0.55 8.29 8.07 3ijxH1 TYR 16 HA -0.12 -0.15 0.48 -0.75 4.56 4.02 3ijxH1 TYR 16 HB2 -0.08 0.17 0.23 -0.04 3.06 3.34 3ijxH1 TYR 16 HB3 -0.02 -0.09 0.05 -0.04 2.98 2.88 3ijxH1 TYR 16 HD2 0.11 0.01 -0.13 -0.04 7.15 7.11 3ijxH1 TYR 16 HE2 0.19 0.00 -0.12 -0.04 6.85 6.88 3ijxH1 VAL 17 H -0.03 0.36 0.11 -0.55 8.24 8.13 3ijxH1 VAL 17 HA -0.14 0.24 0.76 -0.75 4.13 4.24 3ijxH1 VAL 17 HB -0.08 0.28 0.26 -0.04 2.12 2.53 3ijxH1 VAL 17 HG13 -0.19 -0.01 -0.24 -0.04 0.97 0.49 3ijxH1 VAL 17 HG23 -0.10 -0.06 -0.20 -0.04 0.95 0.55 3ijxH1 MET 18 H -0.06 0.80 0.30 -0.55 8.47 8.96 3ijxH1 MET 18 HA 0.02 0.09 0.86 -0.75 4.52 4.74 3ijxH1 MET 18 HB2 -0.04 0.05 -0.10 -0.04 2.15 2.03 3ijxH1 MET 18 HB3 0.00 0.05 -0.03 -0.04 2.03 2.00 3ijxH1 MET 18 HG2 -0.05 -0.03 -0.20 -0.04 2.63 2.31 3ijxH1 MET 18 HG3 -0.15 -0.17 -0.72 -0.04 2.56 1.49 3ijxH1 MET 18 HE3 -0.15 0.06 -0.18 -0.04 2.10 1.79 3ijxH1 MET 19 H 0.05 0.12 0.08 -0.55 8.47 8.18 3ijxH1 MET 19 HA -0.04 0.28 0.76 -0.75 4.52 4.78 3ijxH1 MET 19 HB2 0.06 -0.10 0.11 -0.04 2.15 2.18 3ijxH1 MET 19 HB3 0.01 0.00 0.04 -0.04 2.03 2.04 3ijxH1 MET 19 HG2 -0.00 -0.01 -0.10 -0.04 2.63 2.48 3ijxH1 MET 19 HG3 0.04 -0.04 -0.05 -0.04 2.56 2.47 3ijxH1 MET 19 HE3 -0.26 0.04 -0.13 -0.04 2.10 1.71 3ijxH1 LYS 20 H -0.17 0.57 0.23 -0.55 8.42 8.50 3ijxH1 LYS 20 HA -0.10 -0.06 0.20 -0.75 4.32 3.61 3ijxH1 LYS 20 HB2 -0.86 0.06 0.01 -0.04 1.87 1.03 3ijxH1 LYS 20 HB3 -0.74 0.06 -0.08 -0.04 1.79 0.98 3ijxH1 LYS 20 HG2 -0.15 -0.07 -0.09 -0.04 1.46 1.11 3ijxH1 LYS 20 HG3 -0.18 -0.05 -0.27 -0.04 1.46 0.92 3ijxH1 LYS 20 HD2 -0.48 0.19 -0.06 -0.04 1.69 1.30 3ijxH1 LYS 20 HD3 -0.39 -0.06 -0.06 -0.04 1.68 1.13 3ijxH1 LYS 20 HE2 -0.01 -0.12 -0.07 -0.04 2.99 2.75 3ijxH1 LYS 20 HE3 -0.03 0.13 -0.35 -0.04 2.99 2.70 3ijxH1 LYS 21 H -0.01 0.08 0.13 -0.55 8.42 8.07 3ijxH1 LYS 21 HA 0.04 -0.01 0.49 -0.75 4.32 4.09 3ijxH1 LYS 21 HB2 0.04 -0.00 0.17 -0.04 1.87 2.03 3ijxH1 LYS 21 HB3 0.07 0.03 0.07 -0.04 1.79 1.93 3ijxH1 LYS 21 HG2 0.04 0.02 -0.01 -0.04 1.46 1.47 3ijxH1 LYS 21 HG3 0.04 -0.03 0.05 -0.04 1.46 1.48 3ijxH1 LYS 21 HD2 0.03 -0.01 0.05 -0.04 1.69 1.72 3ijxH1 LYS 21 HD3 0.03 0.00 0.05 -0.04 1.68 1.72 3ijxH1 LYS 21 HE2 0.03 0.01 0.01 -0.04 2.99 3.00 3ijxH1 LYS 21 HE3 0.02 -0.01 0.01 -0.04 2.99 2.98 3ijxH1 ASN 22 H 0.06 0.10 0.23 -0.55 8.53 8.38 3ijxH1 ASN 22 HA 0.04 -0.05 0.37 -0.75 4.76 4.37 3ijxH1 ASN 22 HB2 0.07 0.27 -0.25 -0.04 2.88 2.93 3ijxH1 ASN 22 HB3 -0.00 -0.01 0.21 -0.04 2.79 2.94 3ijxH1 ASN 22 HD21 0.02 0.00 -0.04 -0.04 7.03 6.97 3ijxH1 ASN 22 HD22 0.03 0.05 -0.10 -0.04 7.74 7.69 3ijxH1 HIS 23 H 0.16 0.45 -0.17 -0.55 8.41 8.31 3ijxH1 HIS 23 HA -0.04 0.19 0.83 -0.75 4.63 4.86 3ijxH1 HIS 23 HB2 -0.09 0.17 -0.01 -0.04 3.26 3.29 3ijxH1 HIS 23 HB3 -0.11 -0.09 0.10 -0.04 3.20 3.07 3ijxH1 HIS 23 HD2 -0.05 -0.03 -0.15 -0.04 6.97 6.69 3ijxH1 HIS 23 HE1 -0.00 -0.03 -0.09 -0.04 7.75 7.59 3ijxH1 GLU 24 H 0.02 0.06 -0.18 -0.55 8.60 7.95 3ijxH1 GLU 24 HA -0.02 0.08 0.25 -0.75 4.29 3.84 3ijxH1 GLU 24 HB2 0.00 -0.02 0.05 -0.04 2.09 2.08 3ijxH1 GLU 24 HB3 0.00 0.05 -0.01 -0.04 1.99 2.00 3ijxH1 GLU 24 HG2 0.01 0.02 0.02 -0.04 2.34 2.35 3ijxH1 GLU 24 HG3 0.01 0.02 0.02 -0.04 2.34 2.35 3ijxH1 MET 25 H -0.02 0.04 -0.37 -0.55 8.47 7.57 3ijxH1 MET 25 HA -0.01 0.19 0.67 -0.75 4.52 4.61 3ijxH1 MET 25 HB2 -0.03 0.01 -0.02 -0.04 2.15 2.07 3ijxH1 MET 25 HB3 -0.02 0.01 0.11 -0.04 2.03 2.09 3ijxH1 MET 25 HG2 -0.01 0.04 -0.07 -0.04 2.63 2.55 3ijxH1 MET 25 HG3 -0.01 -0.13 -0.11 -0.04 2.56 2.27 3ijxH1 MET 25 HE3 -0.02 -0.00 -0.02 -0.04 2.10 2.02 3ijxH1 LEU 26 H -0.04 0.30 -0.35 -0.55 8.37 7.73 3ijxH1 LEU 26 HA -0.04 0.08 0.59 -0.75 4.35 4.23 3ijxH1 LEU 26 HB2 -0.04 0.15 0.08 -0.04 1.64 1.79 3ijxH1 LEU 26 HB3 -0.03 -0.09 0.08 -0.04 1.64 1.57 3ijxH1 LEU 26 HG -0.09 -0.01 0.04 -0.04 1.64 1.55 3ijxH1 LEU 26 HD13 -0.17 -0.02 -0.06 -0.04 0.93 0.64 3ijxH1 LEU 26 HD23 -0.24 0.00 -0.02 -0.04 0.89 0.59 3ijxH1 GLU 27 H -0.02 0.14 0.15 -0.55 8.60 8.33 3ijxH1 GLU 27 HA -0.00 0.21 0.84 -0.75 4.29 4.58 3ijxH1 GLU 27 HB2 -0.00 -0.02 0.01 -0.04 2.09 2.04 3ijxH1 GLU 27 HB3 -0.01 0.08 -0.07 -0.04 1.99 1.95 3ijxH1 GLU 27 HG2 -0.01 -0.05 0.14 -0.04 2.34 2.38 3ijxH1 GLU 27 HG3 -0.01 -0.03 -0.01 -0.04 2.34 2.25 3ijxH1 GLY 28 H 0.03 0.17 0.15 -0.55 8.43 8.23 3ijxH1 GLY 28 HA2 0.05 0.08 0.37 -0.51 4.01 4.00 3ijxH1 GLY 28 HA3 0.02 0.06 0.28 -0.51 4.01 3.86 3ijxH1 ASN 29 H 0.03 0.18 0.22 -0.55 8.53 8.41 3ijxH1 ASN 29 HA 0.24 0.05 0.29 -0.75 4.76 4.58 3ijxH1 ASN 29 HB2 0.01 0.05 0.13 -0.04 2.88 3.03 3ijxH1 ASN 29 HB3 0.14 0.05 0.09 -0.04 2.79 3.03 3ijxH1 ASN 29 HD21 -0.53 0.26 0.01 -0.04 7.03 6.74 3ijxH1 ASN 29 HD22 -0.41 0.04 0.06 -0.04 7.74 7.38 3ijxH1 GLU 30 H 0.04 0.11 -0.31 -0.55 8.60 7.89 3ijxH1 GLU 30 HA 0.05 0.08 0.35 -0.75 4.29 4.01 3ijxH1 GLU 30 HB2 0.03 -0.05 0.10 -0.04 2.09 2.13 3ijxH1 GLU 30 HB3 0.05 0.09 -0.04 -0.04 1.99 2.05 3ijxH1 GLU 30 HG2 0.06 -0.01 0.00 -0.04 2.34 2.36 3ijxH1 GLU 30 HG3 0.11 0.02 0.03 -0.04 2.34 2.46 3ijxH1 ARG 31 H -0.07 0.42 -0.47 -0.55 8.46 7.80 3ijxH1 ARG 31 HA -0.04 0.04 0.31 -0.75 4.34 3.89 3ijxH1 ARG 31 HB2 -0.88 -0.04 -0.14 -0.04 1.90 0.79 3ijxH1 ARG 31 HB3 -0.28 0.02 -0.03 -0.04 1.80 1.46 3ijxH1 ARG 31 HG2 -0.05 -0.14 -0.35 -0.04 1.67 1.09 3ijxH1 ARG 31 HG3 -0.09 0.49 -0.29 -0.04 1.67 1.74 3ijxH1 ARG 31 HD2 -0.08 0.18 -0.27 -0.04 3.22 3.01 3ijxH1 ARG 31 HD3 -0.04 -0.14 -0.41 -0.04 3.22 2.59 3ijxH1 TYR 32 H 0.00 0.44 -0.35 -0.55 8.29 7.84 3ijxH1 TYR 32 HA -0.05 0.23 1.21 -0.75 4.56 5.19 3ijxH1 TYR 32 HB2 -0.02 -0.00 -0.03 -0.04 3.06 2.97 3ijxH1 TYR 32 HB3 -0.05 -0.06 0.03 -0.04 2.98 2.86 3ijxH1 TYR 32 HD2 -0.01 0.03 -0.24 -0.04 7.15 6.90 3ijxH1 TYR 32 HE2 0.01 0.01 -0.20 -0.04 6.85 6.62 3ijxH1 GLU 33 H 0.03 0.53 0.35 -0.55 8.60 8.96 3ijxH1 GLU 33 HA 0.01 0.17 0.65 -0.75 4.29 4.37 3ijxH1 GLU 33 HB2 0.27 0.00 0.10 -0.04 2.09 2.42 3ijxH1 GLU 33 HB3 0.06 0.08 -0.10 -0.04 1.99 2.00 3ijxH1 GLU 33 HG2 0.00 -0.04 -0.09 -0.04 2.34 2.17 3ijxH1 GLU 33 HG3 -0.01 -0.01 -0.31 -0.04 2.34 1.97 3ijxH1 GLY 34 H -0.44 0.24 0.15 -0.55 8.43 7.84 3ijxH1 GLY 34 HA2 -2.07 0.12 0.23 -0.51 4.01 1.77 3ijxH1 GLY 34 HA3 -0.66 0.21 0.73 -0.51 4.01 3.78 3ijxH1 TYR 35 H -0.82 0.57 0.33 -0.55 8.29 7.81 3ijxH1 TYR 35 HA -0.36 0.09 0.49 -0.75 4.56 4.03 3ijxH1 TYR 35 HB2 -0.02 0.09 0.06 -0.04 3.06 3.15 3ijxH1 TYR 35 HB3 0.03 -0.13 0.10 -0.04 2.98 2.94 3ijxH1 TYR 35 HD2 0.39 0.06 -0.24 -0.04 7.15 7.31 3ijxH1 TYR 35 HE2 0.20 -0.02 -0.17 -0.04 6.85 6.83 3ijxH1 CYS 36 H 0.05 0.27 0.11 -0.55 8.50 8.39 3ijxH1 CYS 36 HA -0.15 0.02 0.38 -0.75 4.58 4.08 3ijxH1 CYS 36 HB2 -0.00 0.09 -0.08 -0.04 2.97 2.94 3ijxH1 CYS 36 HB3 -0.08 0.12 -0.16 -0.04 2.97 2.81 3ijxH1 VAL 37 H -0.18 0.29 -0.30 -0.55 8.24 7.50 3ijxH1 VAL 37 HA -0.08 0.04 0.36 -0.75 4.13 3.69 3ijxH1 VAL 37 HB -0.12 -0.02 -0.17 -0.04 2.12 1.77 3ijxH1 VAL 37 HG13 0.06 0.07 -0.20 -0.04 0.97 0.85 3ijxH1 VAL 37 HG23 -0.04 -0.00 -0.20 -0.04 0.95 0.66 3ijxH1 ASP 38 H -0.15 0.44 -0.29 -0.55 8.40 7.85 3ijxH1 ASP 38 HA 0.00 0.08 0.58 -0.75 4.63 4.54 3ijxH1 ASP 38 HB2 -0.02 0.14 0.22 -0.04 2.71 3.01 3ijxH1 ASP 38 HB3 0.03 -0.03 -0.02 -0.04 2.70 2.64 3ijxH1 LEU 39 H -0.28 0.69 0.09 -0.55 8.37 8.33 3ijxH1 LEU 39 HA -0.21 0.01 0.41 -0.75 4.35 3.80 3ijxH1 LEU 39 HB2 -0.54 0.04 0.08 -0.04 1.64 1.17 3ijxH1 LEU 39 HB3 -0.33 0.06 0.13 -0.04 1.64 1.46 3ijxH1 LEU 39 HG -0.29 -0.01 -0.20 -0.04 1.64 1.10 3ijxH1 LEU 39 HD13 -0.21 -0.00 0.02 -0.04 0.93 0.69 3ijxH1 LEU 39 HD23 -0.74 -0.01 -0.09 -0.04 0.89 0.01 3ijxH1 ALA 40 H -0.19 0.67 -0.29 -0.55 8.40 8.05 3ijxH1 ALA 40 HA -0.24 -0.06 0.20 -0.75 4.34 3.49 3ijxH1 ALA 40 HB3 -0.33 0.02 0.01 -0.04 1.41 1.07 3ijxH1 ALA 41 H -0.12 0.38 -0.26 -0.55 8.40 7.85 3ijxH1 ALA 41 HA -0.01 0.00 0.43 -0.75 4.34 4.01 3ijxH1 ALA 41 HB3 0.05 0.04 0.13 -0.04 1.41 1.58 3ijxH1 GLU 42 H -0.07 0.50 -0.13 -0.55 8.60 8.35 3ijxH1 GLU 42 HA 0.04 0.04 0.57 -0.75 4.29 4.18 3ijxH1 GLU 42 HB2 -0.05 0.10 0.17 -0.04 2.09 2.27 3ijxH1 GLU 42 HB3 0.05 -0.04 -0.00 -0.04 1.99 1.96 3ijxH1 GLU 42 HG2 0.01 0.00 -0.01 -0.04 2.34 2.31 3ijxH1 GLU 42 HG3 0.01 -0.03 -0.02 -0.04 2.34 2.25 3ijxH1 ILE 43 H -0.11 0.69 0.01 -0.55 8.25 8.29 3ijxH1 ILE 43 HA -0.03 0.00 0.36 -0.75 4.18 3.76 3ijxH1 ILE 43 HB -0.13 0.07 0.07 -0.04 1.89 1.86 3ijxH1 ILE 43 HG12 -0.12 0.17 -0.01 -0.04 1.49 1.49 3ijxH1 ILE 43 HG13 -0.09 -0.09 -0.10 -0.04 1.21 0.88 3ijxH1 ILE 43 HG23 0.05 -0.02 -0.21 -0.04 0.93 0.71 3ijxH1 ILE 43 HD13 -0.05 -0.01 -0.09 -0.04 0.88 0.70 3ijxH1 ALA 44 H -0.30 0.70 -0.15 -0.55 8.40 8.10 3ijxH1 ALA 44 HA -1.49 -0.02 0.29 -0.75 4.34 2.37 3ijxH1 ALA 44 HB3 -0.38 0.06 0.06 -0.04 1.41 1.11 3ijxH1 LYS 45 H -0.14 0.48 -0.20 -0.55 8.42 8.00 3ijxH1 LYS 45 HA -0.13 0.01 0.50 -0.75 4.32 3.95 3ijxH1 HIS 46 H 0.05 0.61 -0.04 -0.55 8.41 8.48 3ijxH1 HIS 46 HA -0.04 0.05 0.44 -0.75 4.63 4.33 3ijxH1 HIS 46 HB2 -0.05 0.06 0.11 -0.04 3.26 3.34 3ijxH1 HIS 46 HB3 -0.02 -0.05 -0.03 -0.04 3.20 3.05 3ijxH1 HIS 46 HD2 -0.05 0.24 0.06 -0.04 6.97 7.17 3ijxH1 HIS 46 HE1 -0.01 -0.01 -0.02 -0.04 7.75 7.66 3ijxH1 CYS 47 H -0.05 0.58 -0.11 -0.55 8.50 8.38 3ijxH1 CYS 47 HA 0.08 0.07 0.76 -0.75 4.58 4.73 3ijxH1 CYS 47 HB2 0.08 0.04 -0.09 -0.04 2.97 2.96 3ijxH1 CYS 47 HB3 0.29 -0.07 -0.00 -0.04 2.97 3.15 3ijxH1 GLY 48 H -0.12 0.20 -0.52 -0.55 8.43 7.44 3ijxH1 GLY 48 HA2 -0.07 0.05 0.38 -0.51 4.01 3.86 3ijxH1 GLY 48 HA3 0.01 -0.03 0.32 -0.51 4.01 3.81 3ijxH1 PHE 49 H -0.37 0.45 0.17 -0.55 8.34 8.04 3ijxH1 PHE 49 HA 0.03 0.12 0.34 -0.75 4.62 4.35 3ijxH1 PHE 49 HB2 0.05 0.01 0.14 -0.04 3.15 3.31 3ijxH1 PHE 49 HB3 0.03 0.20 -0.02 -0.04 3.06 3.23 3ijxH1 PHE 49 HD2 0.09 0.09 -0.55 -0.04 7.28 6.87 3ijxH1 PHE 49 HE2 0.01 -0.05 -0.21 -0.04 7.38 7.10 3ijxH1 PHE 49 HZ -0.06 -0.07 -0.22 -0.04 7.32 6.93 3ijxH1 LYS 50 H 0.25 0.28 0.15 -0.55 8.42 8.55 3ijxH1 LYS 50 HA 0.08 0.13 0.91 -0.75 4.32 4.69 3ijxH1 TYR 51 H -0.27 0.18 0.17 -0.55 8.29 7.81 3ijxH1 TYR 51 HA 0.11 0.30 1.00 -0.75 4.56 5.22 3ijxH1 TYR 51 HB2 0.12 -0.00 -0.06 -0.04 3.06 3.07 3ijxH1 TYR 51 HB3 0.40 -0.00 -0.15 -0.04 2.98 3.18 3ijxH1 TYR 51 HD2 0.05 0.01 -0.19 -0.04 7.15 6.98 3ijxH1 TYR 51 HE2 -0.02 0.03 -0.02 -0.04 6.85 6.79 3ijxH1 LYS 52 H 0.13 0.65 0.26 -0.55 8.42 8.91 3ijxH1 LYS 52 HA 0.01 0.10 0.79 -0.75 4.32 4.45 3ijxH1 LYS 52 HB2 0.01 0.03 0.04 -0.04 1.87 1.91 3ijxH1 LYS 52 HB3 0.03 0.03 0.04 -0.04 1.79 1.85 3ijxH1 LYS 52 HG2 0.04 -0.06 -0.37 -0.04 1.46 1.03 3ijxH1 LYS 52 HG3 0.05 0.06 -0.19 -0.04 1.46 1.33 3ijxH1 LYS 52 HD2 0.03 0.01 -0.06 -0.04 1.69 1.63 3ijxH1 LYS 52 HD3 0.02 -0.02 -0.02 -0.04 1.68 1.61 3ijxH1 LYS 52 HE2 0.01 0.01 -0.04 -0.04 2.99 2.94 3ijxH1 LYS 52 HE3 0.02 -0.00 -0.06 -0.04 2.99 2.90 3ijxH1 LEU 53 H 0.13 0.10 0.04 -0.55 8.37 8.09 3ijxH1 LEU 53 HA 0.05 0.14 0.67 -0.75 4.35 4.46 3ijxH1 LEU 53 HB2 0.14 -0.05 0.09 -0.04 1.64 1.77 3ijxH1 LEU 53 HB3 -0.13 0.02 -0.10 -0.04 1.64 1.39 3ijxH1 LEU 53 HG 0.34 -0.04 -0.04 -0.04 1.64 1.87 3ijxH1 LEU 53 HD13 0.11 0.01 -0.01 -0.04 0.93 1.00 3ijxH1 LEU 53 HD23 -0.02 0.01 -0.09 -0.04 0.89 0.75 3ijxH1 THR 54 H -0.04 0.77 0.39 -0.55 8.28 8.86 3ijxH1 THR 54 HA -0.00 0.15 0.78 -0.75 4.39 4.56 3ijxH1 THR 54 HB 0.01 0.01 0.06 -0.04 4.32 4.35 3ijxH1 THR 54 HG23 0.02 0.06 -0.24 -0.04 1.22 1.01 3ijxH1 ILE 55 H -0.02 0.18 0.07 -0.55 8.25 7.93 3ijxH1 ILE 55 HA -0.11 0.16 0.74 -0.75 4.18 4.21 3ijxH1 ILE 55 HB 0.00 0.03 0.03 -0.04 1.89 1.91 3ijxH1 ILE 55 HG12 -0.04 0.03 -0.13 -0.04 1.49 1.31 3ijxH1 ILE 55 HG13 0.01 0.00 -0.12 -0.04 1.21 1.05 3ijxH1 ILE 55 HG23 -0.04 0.02 -0.14 -0.04 0.93 0.73 3ijxH1 ILE 55 HD13 -0.33 -0.01 -0.41 -0.04 0.88 0.08 3ijxH1 VAL 56 H -0.08 0.52 0.33 -0.55 8.24 8.45 3ijxH1 VAL 56 HA -0.03 0.06 0.37 -0.75 4.13 3.78 3ijxH1 VAL 56 HB -0.06 0.04 0.05 -0.04 2.12 2.11 3ijxH1 VAL 56 HG13 -0.11 0.13 0.16 -0.04 0.97 1.10 3ijxH1 VAL 56 HG23 -0.02 -0.10 -0.22 -0.04 0.95 0.57 3ijxH1 GLY 57 H -0.00 0.16 0.19 -0.55 8.43 8.23 3ijxH1 GLY 57 HA2 0.00 0.15 0.27 -0.51 4.01 3.92 3ijxH1 GLY 57 HA3 0.01 0.06 0.34 -0.51 4.01 3.91 3ijxH1 ASP 58 H 0.01 -0.01 -0.10 -0.55 8.40 7.75 3ijxH1 ASP 58 HA 0.01 0.28 0.70 -0.75 4.63 4.87 3ijxH1 ASP 58 HB2 0.03 0.06 0.13 -0.04 2.71 2.89 3ijxH1 ASP 58 HB3 0.02 0.08 0.05 -0.04 2.70 2.81 3ijxH1 GLY 59 H -0.02 0.20 -0.42 -0.55 8.43 7.64 3ijxH1 GLY 59 HA2 -0.06 0.04 0.30 -0.51 4.01 3.78 3ijxH1 GLY 59 HA3 -0.01 0.09 0.26 -0.51 4.01 3.84 3ijxH1 LYS 60 H 0.00 -0.09 -0.47 -0.55 8.42 7.30 3ijxH1 LYS 60 HA 0.06 0.30 0.86 -0.75 4.32 4.77 3ijxH1 LYS 60 HB2 0.07 -0.16 -0.10 -0.04 1.87 1.64 3ijxH1 LYS 60 HB3 0.11 -0.07 0.08 -0.04 1.79 1.88 3ijxH1 LYS 60 HG2 0.07 0.15 -0.05 -0.04 1.46 1.58 3ijxH1 LYS 60 HG3 0.04 0.13 -0.13 -0.04 1.46 1.46 3ijxH1 LYS 60 HD2 0.06 -0.10 -0.02 -0.04 1.69 1.60 3ijxH1 LYS 60 HD3 0.07 -0.04 -0.01 -0.04 1.68 1.65 3ijxH1 LYS 60 HE2 0.04 0.05 -0.00 -0.04 2.99 3.04 3ijxH1 LYS 60 HE3 0.04 -0.01 -0.02 -0.04 2.99 2.96 3ijxH1 TYR 61 H 0.26 0.22 0.10 -0.55 8.29 8.33 3ijxH1 TYR 61 HA 0.03 0.14 0.75 -0.75 4.56 4.73 3ijxH1 TYR 61 HB2 0.06 0.06 0.16 -0.04 3.06 3.30 3ijxH1 TYR 61 HB3 0.05 0.01 -0.00 -0.04 2.98 3.00 3ijxH1 TYR 61 HD2 0.01 0.02 -0.07 -0.04 7.15 7.07 3ijxH1 TYR 61 HE2 -0.05 0.01 -0.10 -0.04 6.85 6.66 3ijxH1 GLY 62 H 0.24 0.30 0.03 -0.55 8.43 8.46 3ijxH1 GLY 62 HA2 0.28 0.25 0.31 -0.51 4.01 4.34 3ijxH1 GLY 62 HA3 0.25 0.07 0.47 -0.51 4.01 4.28 3ijxH1 ALA 63 H 0.23 0.13 0.13 -0.55 8.40 8.35 3ijxH1 ALA 63 HA 0.12 0.19 0.64 -0.75 4.34 4.53 3ijxH1 ALA 63 HB3 0.01 0.03 -0.06 -0.04 1.41 1.35 3ijxH1 ARG 64 H -0.54 0.20 0.02 -0.55 8.46 7.58 3ijxH1 ARG 64 HA -0.87 0.16 0.53 -0.75 4.34 3.40 3ijxH1 ARG 64 HB2 -2.61 0.05 -0.15 -0.04 1.90 -0.85 3ijxH1 ARG 64 HB3 -1.08 -0.05 0.01 -0.04 1.80 0.63 3ijxH1 ARG 64 HG2 -0.41 0.00 -0.18 -0.04 1.67 1.05 3ijxH1 ARG 64 HG3 -0.41 0.09 -0.73 -0.04 1.67 0.57 3ijxH1 ARG 64 HD2 -0.25 0.05 -0.13 -0.04 3.22 2.85 3ijxH1 ARG 64 HD3 -0.58 -0.05 -0.53 -0.04 3.22 2.03 3ijxH1 ASP 65 H -0.23 0.60 0.04 -0.55 8.40 8.26 3ijxH1 ASP 65 HA -0.11 0.03 0.40 -0.75 4.63 4.20 3ijxH1 ASP 65 HB2 -0.07 0.21 0.16 -0.04 2.71 2.97 3ijxH1 ASP 65 HB3 -0.08 -0.27 0.13 -0.04 2.70 2.44 3ijxH1 ALA 66 H -0.08 0.14 0.19 -0.55 8.40 8.10 3ijxH1 ALA 66 HA -0.09 0.15 0.41 -0.75 4.34 4.06 3ijxH1 ALA 66 HB3 -0.04 0.02 0.10 -0.04 1.41 1.45 3ijxH1 ASP 67 H -0.04 -0.04 -0.13 -0.55 8.40 7.64 3ijxH1 ASP 67 HA -0.02 0.15 0.34 -0.75 4.63 4.34 3ijxH1 ASP 67 HB2 -0.03 -0.07 0.11 -0.04 2.71 2.69 3ijxH1 ASP 67 HB3 -0.02 0.09 0.05 -0.04 2.70 2.78 3ijxH1 THR 68 H -0.04 -0.05 -0.07 -0.55 8.28 7.57 3ijxH1 THR 68 HA -0.02 0.23 0.31 -0.75 4.39 4.15 3ijxH1 THR 68 HB -0.02 0.08 0.06 -0.04 4.32 4.40 3ijxH1 THR 68 HG23 -0.02 -0.00 -0.02 -0.04 1.22 1.13 3ijxH1 LYS 69 H -0.07 0.28 -0.47 -0.55 8.42 7.60 3ijxH1 LYS 69 HA -0.15 0.14 0.18 -0.75 4.32 3.75 3ijxH1 LYS 69 HB2 -0.01 0.22 0.14 -0.04 1.87 2.18 3ijxH1 LYS 69 HB3 -0.03 -0.07 0.18 -0.04 1.79 1.83 3ijxH1 LYS 69 HG2 -0.04 0.10 -0.26 -0.04 1.46 1.21 3ijxH1 LYS 69 HG3 -0.02 0.00 -0.12 -0.04 1.46 1.29 3ijxH1 LYS 69 HD2 -0.02 -0.04 -0.01 -0.04 1.69 1.57 3ijxH1 LYS 69 HD3 -0.08 -0.02 -0.04 -0.04 1.68 1.50 3ijxH1 LYS 69 HE2 -0.02 -0.02 -0.02 -0.04 2.99 2.90 3ijxH1 LYS 69 HE3 -0.03 -0.06 -0.02 -0.04 2.99 2.85 3ijxH1 ILE 70 H -0.08 -0.06 -0.20 -0.55 8.25 7.36 3ijxH1 ILE 70 HA 0.13 0.27 0.89 -0.75 4.18 4.72 3ijxH1 ILE 70 HB -0.01 -0.14 0.02 -0.04 1.89 1.72 3ijxH1 ILE 70 HG12 -0.01 0.02 -0.22 -0.04 1.49 1.23 3ijxH1 ILE 70 HG13 -0.04 -0.00 -0.07 -0.04 1.21 1.06 3ijxH1 ILE 70 HG23 0.04 -0.00 -0.25 -0.04 0.93 0.67 3ijxH1 ILE 70 HD13 0.03 0.06 -0.16 -0.04 0.88 0.77 3ijxH1 TRP 71 H 0.53 0.25 0.12 -0.55 7.97 8.31 3ijxH1 TRP 71 HA 0.07 0.19 0.71 -0.75 4.62 4.84 3ijxH1 TRP 71 HB2 0.09 0.04 0.08 -0.04 3.23 3.41 3ijxH1 TRP 71 HB3 0.04 -0.03 -0.16 -0.04 3.23 3.03 3ijxH1 TRP 71 HD1 0.02 0.08 0.01 -0.04 7.22 7.28 3ijxH1 TRP 71 HE1 -0.01 0.08 -0.06 -0.04 10.20 10.17 3ijxH1 TRP 71 HE3 0.03 -0.02 -0.41 -0.04 7.59 7.15 3ijxH1 TRP 71 HZ2 0.00 0.11 -0.11 -0.04 7.44 7.40 3ijxH1 TRP 71 HZ3 0.03 0.07 -0.40 -0.04 7.13 6.79 3ijxH1 TRP 71 HH2 0.02 -0.08 -0.30 -0.04 7.19 6.79 3ijxH1 ASN 72 H 0.21 0.46 0.33 -0.55 8.53 8.99 3ijxH1 ASN 72 HA 0.17 0.25 0.85 -0.75 4.76 5.27 3ijxH1 ASN 72 HB2 0.09 -0.10 0.13 -0.04 2.88 2.96 3ijxH1 ASN 72 HB3 0.08 0.10 0.06 -0.04 2.79 2.99 3ijxH1 ASN 72 HD21 0.03 -0.07 -0.03 -0.04 7.03 6.92 3ijxH1 ASN 72 HD22 0.03 0.07 0.00 -0.04 7.74 7.80 3ijxH1 GLY 73 H 0.09 0.15 0.04 -0.55 8.43 8.16 3ijxH1 GLY 73 HA2 0.04 0.02 0.07 -0.51 4.01 3.64 3ijxH1 GLY 73 HA3 0.10 -0.01 -0.46 -0.51 4.01 3.13 3ijxH1 MET 74 H 0.00 0.35 0.10 -0.55 8.47 8.37 3ijxH1 MET 74 HA -0.03 0.01 0.41 -0.75 4.52 4.16 3ijxH1 MET 74 HB2 -0.00 0.10 0.15 -0.04 2.15 2.36 3ijxH1 MET 74 HB3 -0.03 0.02 -0.08 -0.04 2.03 1.90 3ijxH1 MET 74 HG2 -0.07 -0.01 -0.11 -0.04 2.63 2.39 3ijxH1 MET 74 HG3 -0.11 0.04 0.01 -0.04 2.56 2.46 3ijxH1 MET 74 HE3 -0.21 0.02 -0.10 -0.04 2.10 1.77 3ijxH1 VAL 75 H 0.05 0.43 -0.00 -0.55 8.24 8.16 3ijxH1 VAL 75 HA -0.18 0.07 0.32 -0.75 4.13 3.58 3ijxH1 VAL 75 HB 0.11 0.03 0.05 -0.04 2.12 2.27 3ijxH1 VAL 75 HG13 -0.91 0.01 -0.20 -0.04 0.97 -0.17 3ijxH1 VAL 75 HG23 0.01 0.05 -0.01 -0.04 0.95 0.96 3ijxH1 GLY 76 H 0.11 0.36 -0.54 -0.55 8.43 7.82 3ijxH1 GLY 76 HA2 0.12 0.01 0.19 -0.51 4.01 3.82 3ijxH1 GLY 76 HA3 0.21 0.07 -0.13 -0.51 4.01 3.65 3ijxH1 GLU 77 H 0.03 0.44 -0.29 -0.55 8.60 8.23 3ijxH1 GLU 77 HA 0.05 0.01 0.23 -0.75 4.29 3.83 3ijxH1 GLU 77 HB2 -0.03 0.12 -0.08 -0.04 2.09 2.06 3ijxH1 GLU 77 HB3 -0.01 -0.00 -0.15 -0.04 1.99 1.79 3ijxH1 GLU 77 HG2 0.02 0.27 0.00 -0.04 2.34 2.60 3ijxH1 GLU 77 HG3 -0.01 -0.10 -0.07 -0.04 2.34 2.12 3ijxH1 LEU 78 H -0.11 0.40 -0.52 -0.55 8.37 7.59 3ijxH1 LEU 78 HA -0.11 0.14 0.55 -0.75 4.35 4.19 3ijxH1 LEU 78 HB2 -0.22 0.14 0.07 -0.04 1.64 1.58 3ijxH1 LEU 78 HB3 -0.20 -0.05 -0.16 -0.04 1.64 1.19 3ijxH1 LEU 78 HG -0.11 0.05 -0.17 -0.04 1.64 1.37 3ijxH1 LEU 78 HD13 -0.17 -0.03 -0.30 -0.04 0.93 0.38 3ijxH1 LEU 78 HD23 -0.11 -0.00 -0.39 -0.04 0.89 0.36 3ijxH1 VAL 79 H -0.32 0.49 0.06 -0.55 8.24 7.93 3ijxH1 VAL 79 HA -0.34 0.06 0.41 -0.75 4.13 3.52 3ijxH1 VAL 79 HB -0.75 -0.01 0.11 -0.04 2.12 1.43 3ijxH1 VAL 79 HG13 -0.85 -0.01 -0.05 -0.04 0.97 0.03 3ijxH1 VAL 79 HG23 -0.64 0.02 0.01 -0.04 0.95 0.31 3ijxH1 TYR 80 H -0.18 0.39 -0.35 -0.55 8.29 7.59 3ijxH1 TYR 80 HA -0.01 0.20 0.67 -0.75 4.56 4.67 3ijxH1 TYR 80 HB2 0.01 -0.02 0.01 -0.04 3.06 3.02 3ijxH1 TYR 80 HB3 0.01 -0.01 0.13 -0.04 2.98 3.06 3ijxH1 TYR 80 HD2 0.04 0.06 -0.05 -0.04 7.15 7.15 3ijxH1 TYR 80 HE2 0.13 0.06 0.04 -0.04 6.85 7.04 3ijxH1 GLY 81 H -0.04 0.45 -0.36 -0.55 8.43 7.93 3ijxH1 GLY 81 HA2 -0.03 0.08 0.37 -0.51 4.01 3.92 3ijxH1 GLY 81 HA3 0.01 0.02 0.35 -0.51 4.01 3.88 3ijxH1 LYS 82 H 0.03 0.31 -0.12 -0.55 8.42 8.08 3ijxH1 LYS 82 HA 0.01 0.15 0.78 -0.75 4.32 4.50 3ijxH1 LYS 82 HB2 0.03 -0.10 0.06 -0.04 1.87 1.82 3ijxH1 LYS 82 HB3 0.02 -0.07 0.10 -0.04 1.79 1.80 3ijxH1 LYS 82 HG2 0.08 0.12 -0.22 -0.04 1.46 1.41 3ijxH1 LYS 82 HG3 0.08 -0.10 -0.07 -0.04 1.46 1.32 3ijxH1 LYS 82 HD2 0.02 -0.07 0.00 -0.04 1.69 1.60 3ijxH1 LYS 82 HD3 0.03 0.09 -0.05 -0.04 1.68 1.71 3ijxH1 LYS 82 HE2 0.01 -0.02 -0.02 -0.04 2.99 2.92 3ijxH1 LYS 82 HE3 0.04 0.10 -0.04 -0.04 2.99 3.05 3ijxH1 ALA 83 H -0.03 0.39 -0.02 -0.55 8.40 8.19 3ijxH1 ALA 83 HA -0.03 0.13 0.65 -0.75 4.34 4.33 3ijxH1 ALA 83 HB3 -0.04 -0.02 -0.20 -0.04 1.41 1.11 3ijxH1 ASP 84 H -0.05 0.51 0.33 -0.55 8.40 8.64 3ijxH1 ASP 84 HA -0.08 0.21 0.74 -0.75 4.63 4.74 3ijxH1 ASP 84 HB2 -0.09 0.00 0.17 -0.04 2.71 2.75 3ijxH1 ASP 84 HB3 -0.13 -0.03 0.10 -0.04 2.70 2.61 3ijxH1 ILE 85 H -0.07 0.23 0.23 -0.55 8.25 8.10 3ijxH1 ILE 85 HA -0.09 0.21 0.62 -0.75 4.18 4.17 3ijxH1 ILE 85 HB -0.10 0.16 -0.09 -0.04 1.89 1.82 3ijxH1 ILE 85 HG12 -0.04 -0.08 -0.33 -0.04 1.49 1.01 3ijxH1 ILE 85 HG13 -0.05 0.17 -0.04 -0.04 1.21 1.24 3ijxH1 ILE 85 HG23 -0.06 -0.03 -0.27 -0.04 0.93 0.53 3ijxH1 ILE 85 HD13 0.00 -0.02 -0.19 -0.04 0.88 0.64 3ijxH1 ALA 86 H -0.06 0.67 0.28 -0.55 8.40 8.75 3ijxH1 ALA 86 HA -0.05 0.38 1.09 -0.75 4.34 5.00 3ijxH1 ALA 86 HB3 -0.05 -0.03 -0.01 -0.04 1.41 1.29 3ijxH1 ILE 87 H -0.06 0.42 0.10 -0.55 8.25 8.16 3ijxH1 ILE 87 HA -0.01 0.10 0.92 -0.75 4.18 4.44 3ijxH1 ILE 87 HB -0.11 0.02 0.10 -0.04 1.89 1.86 3ijxH1 ILE 87 HG12 -0.08 0.02 -0.12 -0.04 1.49 1.27 3ijxH1 ILE 87 HG13 -0.05 -0.08 -0.45 -0.04 1.21 0.59 3ijxH1 ILE 87 HG23 -0.19 -0.01 -0.11 -0.04 0.93 0.58 3ijxH1 ILE 87 HD13 -0.11 0.01 -0.12 -0.04 0.88 0.61 3ijxH1 ALA 88 H 0.08 0.39 0.15 -0.55 8.40 8.48 3ijxH1 ALA 88 HA -0.08 0.12 0.66 -0.75 4.34 4.28 3ijxH1 ALA 88 HB3 -0.06 0.04 -0.21 -0.04 1.41 1.13 3ijxH1 PRO 89 HA -1.10 0.13 0.53 -0.51 4.44 3.49 3ijxH1 PRO 89 HB2 -0.90 -0.04 0.17 -0.04 2.28 1.47 3ijxH1 PRO 89 HB3 -1.68 0.04 0.05 -0.04 2.02 0.39 3ijxH1 PRO 89 HG2 -0.15 0.01 0.01 -0.04 2.03 1.86 3ijxH1 PRO 89 HG3 -1.00 0.06 0.01 -0.04 2.03 1.07 3ijxH1 PRO 89 HD2 -0.23 0.12 0.17 -0.04 3.68 3.70 3ijxH1 PRO 89 HD3 -0.66 0.12 0.02 -0.04 3.65 3.09 3ijxH1 LEU 90 H -0.04 0.82 -0.23 -0.55 8.37 8.37 3ijxH1 LEU 90 HA 0.09 -0.01 0.52 -0.75 4.35 4.20 3ijxH1 LEU 90 HB2 0.12 -0.06 -0.09 -0.04 1.64 1.57 3ijxH1 LEU 90 HB3 0.24 0.19 0.12 -0.04 1.64 2.15 3ijxH1 LEU 90 HG 0.35 0.04 -0.24 -0.04 1.64 1.75 3ijxH1 LEU 90 HD13 0.20 -0.03 -0.10 -0.04 0.93 0.96 3ijxH1 LEU 90 HD23 0.07 0.01 -0.13 -0.04 0.89 0.79 3ijxH1 THR 91 H 0.02 0.06 0.12 -0.55 8.28 7.93 3ijxH1 THR 91 HA 0.01 0.21 0.55 -0.75 4.39 4.41 3ijxH1 THR 91 HB -0.04 -0.11 0.08 -0.04 4.32 4.21 3ijxH1 THR 91 HG23 -0.13 0.05 -0.18 -0.04 1.22 0.91 3ijxH1 ILE 92 H -0.40 0.40 0.32 -0.55 8.25 8.01 3ijxH1 ILE 92 HA -1.65 0.02 0.51 -0.75 4.18 2.31 3ijxH1 ILE 92 HB -0.36 -0.06 0.19 -0.04 1.89 1.62 3ijxH1 ILE 92 HG12 -0.90 0.04 -0.04 -0.04 1.49 0.55 3ijxH1 ILE 92 HG13 -0.56 -0.06 0.04 -0.04 1.21 0.59 3ijxH1 ILE 92 HG23 -0.32 0.01 -0.10 -0.04 0.93 0.47 3ijxH1 ILE 92 HD13 -0.19 0.00 -0.24 -0.04 0.88 0.41 3ijxH1 THR 93 H -0.13 0.20 0.28 -0.55 8.28 8.07 3ijxH1 THR 93 HA -0.06 0.23 0.67 -0.75 4.39 4.47 3ijxH1 THR 93 HB 0.02 -0.06 0.12 -0.04 4.32 4.36 3ijxH1 THR 93 HG23 -0.04 0.03 -0.26 -0.04 1.22 0.91 3ijxH1 LEU 94 H 0.01 0.20 0.13 -0.55 8.37 8.17 3ijxH1 LEU 94 HA 0.04 0.14 0.25 -0.75 4.35 4.02 3ijxH1 LEU 94 HB2 0.01 0.05 0.07 -0.04 1.64 1.72 3ijxH1 LEU 94 HB3 0.01 -0.02 0.11 -0.04 1.64 1.71 3ijxH1 LEU 94 HG 0.03 0.02 -0.32 -0.04 1.64 1.34 3ijxH1 LEU 94 HD13 0.02 0.01 0.01 -0.04 0.93 0.93 3ijxH1 LEU 94 HD23 0.01 0.02 -0.03 -0.04 0.89 0.84 3ijxH1 VAL 95 H 0.08 0.04 -0.07 -0.55 8.24 7.75 3ijxH1 VAL 95 HA 0.12 0.21 0.59 -0.75 4.13 4.29 3ijxH1 VAL 95 HB 0.23 0.08 0.03 -0.04 2.12 2.42 3ijxH1 VAL 95 HG13 0.06 0.01 0.01 -0.04 0.97 1.00 3ijxH1 VAL 95 HG23 0.26 -0.02 -0.12 -0.04 0.95 1.03 3ijxH1 ARG 96 H 0.16 -0.01 -0.36 -0.55 8.46 7.70 3ijxH1 ARG 96 HA -0.10 0.10 0.46 -0.75 4.34 4.05 3ijxH1 ARG 96 HB2 0.26 -0.06 0.13 -0.04 1.90 2.19 3ijxH1 ARG 96 HB3 0.29 0.05 -0.10 -0.04 1.80 2.00 3ijxH1 ARG 96 HG2 -0.06 0.01 -0.07 -0.04 1.67 1.51 3ijxH1 ARG 96 HG3 0.24 -0.06 -0.09 -0.04 1.67 1.73 3ijxH1 ARG 96 HD2 0.18 0.07 0.03 -0.04 3.22 3.46 3ijxH1 ARG 96 HD3 0.29 0.00 -0.08 -0.04 3.22 3.38 3ijxH1 GLU 97 H 0.19 0.49 0.02 -0.55 8.60 8.75 3ijxH1 GLU 97 HA 0.07 0.10 0.28 -0.75 4.29 3.99 3ijxH1 GLU 97 HB2 0.24 -0.09 0.07 -0.04 2.09 2.27 3ijxH1 GLU 97 HB3 0.09 0.03 0.04 -0.04 1.99 2.11 3ijxH1 GLU 97 HG2 0.06 -0.02 -0.03 -0.04 2.34 2.31 3ijxH1 GLU 97 HG3 0.05 0.11 0.14 -0.04 2.34 2.60 3ijxH1 GLU 98 H 0.04 0.12 -0.81 -0.55 8.60 7.41 3ijxH1 GLU 98 HA 0.00 0.08 0.65 -0.75 4.29 4.27 3ijxH1 GLU 98 HB2 0.08 0.13 0.12 -0.04 2.09 2.38 3ijxH1 GLU 98 HB3 0.05 -0.02 -0.02 -0.04 1.99 1.96 3ijxH1 GLU 98 HG2 0.03 -0.02 0.04 -0.04 2.34 2.36 3ijxH1 GLU 98 HG3 0.03 -0.02 0.01 -0.04 2.34 2.32 3ijxH1 VAL 99 H -0.13 0.39 0.03 -0.55 8.24 7.98 3ijxH1 VAL 99 HA -0.12 0.18 0.75 -0.75 4.13 4.18 3ijxH1 VAL 99 HB -0.42 -0.04 0.12 -0.04 2.12 1.75 3ijxH1 VAL 99 HG13 0.15 -0.00 -0.04 -0.04 0.97 1.03 3ijxH1 VAL 99 HG23 -0.93 0.01 -0.02 -0.04 0.95 -0.03 3ijxH1 ILE 100 H -0.21 0.36 -0.09 -0.55 8.25 7.75 3ijxH1 ILE 100 HA -0.24 0.04 0.59 -0.75 4.18 3.81 3ijxH1 ILE 100 HB -0.39 0.11 0.03 -0.04 1.89 1.59 3ijxH1 ILE 100 HG12 -0.40 0.22 -0.24 -0.04 1.49 1.03 3ijxH1 ILE 100 HG13 -0.77 -0.03 -0.54 -0.04 1.21 -0.18 3ijxH1 ILE 100 HG23 -0.41 -0.03 -0.28 -0.04 0.93 0.16 3ijxH1 ILE 100 HD13 -0.50 -0.04 -0.21 -0.04 0.88 0.09 3ijxH1 ASP 101 H -0.26 0.70 0.15 -0.55 8.40 8.44 3ijxH1 ASP 101 HA -0.12 0.23 1.01 -0.75 4.63 5.00 3ijxH1 ASP 101 HB2 -0.12 0.05 -0.06 -0.04 2.71 2.54 3ijxH1 ASP 101 HB3 -0.06 0.02 -0.11 -0.04 2.70 2.50 3ijxH1 PHE 102 H 0.08 0.19 0.12 -0.55 8.34 8.19 3ijxH1 PHE 102 HA -0.01 0.23 0.97 -0.75 4.62 5.05 3ijxH1 PHE 102 HB2 -0.02 -0.03 0.06 -0.04 3.15 3.12 3ijxH1 PHE 102 HB3 -0.01 0.19 -0.05 -0.04 3.06 3.15 3ijxH1 PHE 102 HD2 -0.02 0.03 -0.21 -0.04 7.28 7.04 3ijxH1 PHE 102 HE2 -0.03 -0.04 -0.20 -0.04 7.38 7.08 3ijxH1 PHE 102 HZ -0.03 -0.02 -0.25 -0.04 7.32 6.98 3ijxH1 SER 103 H 0.17 0.63 0.24 -0.55 8.46 8.96 3ijxH1 SER 103 HA 0.07 0.09 0.68 -0.75 4.49 4.58 3ijxH1 SER 103 HB2 0.08 -0.01 0.17 -0.04 3.95 4.15 3ijxH1 SER 103 HB3 0.09 0.01 0.06 -0.04 3.93 4.05 3ijxH1 LYS 104 H 0.06 0.09 0.12 -0.55 8.42 8.14 3ijxH1 LYS 104 HA 0.02 0.09 0.52 -0.75 4.32 4.19 3ijxH1 LYS 104 HB2 0.04 -0.01 0.03 -0.04 1.87 1.89 3ijxH1 LYS 104 HB3 0.01 0.07 0.04 -0.04 1.79 1.87 3ijxH1 LYS 104 HG2 0.03 -0.06 0.07 -0.04 1.46 1.46 3ijxH1 LYS 104 HG3 0.02 0.02 0.03 -0.04 1.46 1.48 3ijxH1 LYS 104 HD2 -0.00 0.01 0.02 -0.04 1.69 1.69 3ijxH1 LYS 104 HD3 0.01 0.01 -0.01 -0.04 1.68 1.65 3ijxH1 LYS 104 HE2 0.00 0.01 -0.00 -0.04 2.99 2.96 3ijxH1 LYS 104 HE3 0.00 -0.00 -0.01 -0.04 2.99 2.94 3ijxH1 PRO 105 HA -0.15 0.25 0.38 -0.51 4.44 4.41 3ijxH1 PRO 105 HB2 -0.08 0.02 -0.03 -0.04 2.28 2.14 3ijxH1 PRO 105 HB3 -0.17 -0.05 0.01 -0.04 2.02 1.77 3ijxH1 PRO 105 HG2 -0.08 0.04 0.02 -0.04 2.03 1.96 3ijxH1 PRO 105 HG3 -0.12 -0.00 0.02 -0.04 2.03 1.89 3ijxH1 PRO 105 HD2 -0.03 0.10 0.14 -0.04 3.68 3.85 3ijxH1 PRO 105 HD3 -0.04 0.15 0.19 -0.04 3.65 3.91 3ijxH1 PHE 106 H -0.35 0.48 0.37 -0.55 8.34 8.29 3ijxH1 PHE 106 HA 0.04 0.21 0.80 -0.75 4.62 4.92 3ijxH1 PHE 106 HB2 0.10 -0.03 0.09 -0.04 3.15 3.27 3ijxH1 PHE 106 HB3 0.07 0.04 0.07 -0.04 3.06 3.20 3ijxH1 PHE 106 HD2 0.19 -0.01 -0.25 -0.04 7.28 7.17 3ijxH1 PHE 106 HE2 0.23 0.02 -0.28 -0.04 7.38 7.31 3ijxH1 PHE 106 HZ 0.01 -0.03 -0.28 -0.04 7.32 6.97 3ijxH1 MET 107 H -0.46 0.20 0.17 -0.55 8.47 7.83 3ijxH1 MET 107 HA -0.03 0.19 0.71 -0.75 4.52 4.65 3ijxH1 MET 107 HB2 0.34 0.11 -0.21 -0.04 2.15 2.35 3ijxH1 MET 107 HB3 -0.08 -0.13 -0.03 -0.04 2.03 1.75 3ijxH1 MET 107 HG2 -0.23 0.07 -0.18 -0.04 2.63 2.25 3ijxH1 MET 107 HG3 -0.17 0.06 0.08 -0.04 2.56 2.48 3ijxH1 MET 107 HE3 -0.94 0.02 -0.03 -0.04 2.10 1.11 3ijxH1 SER 108 H -0.17 0.21 0.17 -0.55 8.46 8.12 3ijxH1 SER 108 HA -0.29 0.20 1.21 -0.75 4.49 4.86 3ijxH1 SER 108 HB2 -0.15 0.04 0.06 -0.04 3.95 3.86 3ijxH1 SER 108 HB3 -0.13 -0.01 0.12 -0.04 3.93 3.86 3ijxH1 LEU 109 H -0.31 0.77 0.34 -0.55 8.37 8.63 3ijxH1 LEU 109 HA -0.20 0.16 0.47 -0.75 4.35 4.02 3ijxH1 LEU 109 HB2 -0.20 -0.28 0.24 -0.04 1.64 1.35 3ijxH1 LEU 109 HB3 -0.35 0.14 -0.05 -0.04 1.64 1.34 3ijxH1 LEU 109 HG -0.49 -0.06 -0.16 -0.04 1.64 0.89 3ijxH1 LEU 109 HD13 -0.98 0.07 -0.40 -0.04 0.93 -0.43 3ijxH1 LEU 109 HD23 -0.24 -0.01 -0.44 -0.04 0.89 0.16 3ijxH1 GLY 110 H -0.15 0.18 0.29 -0.55 8.43 8.20 3ijxH1 GLY 110 HA2 -0.20 0.05 0.33 -0.51 4.01 3.68 3ijxH1 GLY 110 HA3 -0.15 0.27 0.36 -0.51 4.01 3.98 3ijxH1 ILE 111 H -0.31 0.13 -0.01 -0.55 8.25 7.52 3ijxH1 ILE 111 HA -0.17 0.07 0.52 -0.75 4.18 3.85 3ijxH1 ILE 111 HB -0.53 -0.01 0.01 -0.04 1.89 1.33 3ijxH1 ILE 111 HG12 -0.26 -0.06 -0.10 -0.04 1.49 1.03 3ijxH1 ILE 111 HG13 -0.39 -0.09 -0.09 -0.04 1.21 0.59 3ijxH1 ILE 111 HG23 -0.16 0.03 -0.08 -0.04 0.93 0.68 3ijxH1 ILE 111 HD13 -0.94 0.04 -0.09 -0.04 0.88 -0.16 3ijxH1 SER 112 H -0.09 0.46 0.40 -0.55 8.46 8.68 3ijxH1 SER 112 HA -0.05 0.20 0.86 -0.75 4.49 4.75 3ijxH1 SER 112 HB2 -0.01 0.11 0.02 -0.04 3.95 4.02 3ijxH1 SER 112 HB3 -0.04 -0.08 -0.31 -0.04 3.93 3.47 3ijxH1 ILE 113 H -0.01 0.34 0.18 -0.55 8.25 8.21 3ijxH1 ILE 113 HA -0.02 0.24 1.05 -0.75 4.18 4.69 3ijxH1 ILE 113 HB -0.01 0.07 -0.01 -0.04 1.89 1.90 3ijxH1 ILE 113 HG12 -0.03 0.05 -0.21 -0.04 1.49 1.26 3ijxH1 ILE 113 HG13 -0.01 -0.14 -0.26 -0.04 1.21 0.76 3ijxH1 ILE 113 HG23 -0.03 0.01 -0.30 -0.04 0.93 0.56 3ijxH1 ILE 113 HD13 -0.02 0.01 -0.26 -0.04 0.88 0.58 3ijxH1 MET 114 H 0.03 0.48 0.29 -0.55 8.47 8.73 3ijxH1 MET 114 HA 0.06 0.36 1.09 -0.75 4.52 5.27 3ijxH1 MET 114 HB2 0.12 -0.07 -0.06 -0.04 2.15 2.09 3ijxH1 MET 114 HB3 0.17 0.03 0.16 -0.04 2.03 2.34 3ijxH1 MET 114 HG2 0.12 0.03 -0.46 -0.04 2.63 2.28 3ijxH1 MET 114 HG3 0.10 0.03 -0.05 -0.04 2.56 2.59 3ijxH1 MET 114 HE3 0.15 -0.01 -0.10 -0.04 2.10 2.10 3ijxH1 ILE 115 H 0.05 0.63 0.31 -0.55 8.25 8.68 3ijxH1 ILE 115 HA 0.05 0.21 0.97 -0.75 4.18 4.66 3ijxH1 ILE 115 HB 0.03 0.19 -0.07 -0.04 1.89 1.99 3ijxH1 ILE 115 HG12 0.01 -0.08 -0.22 -0.04 1.49 1.15 3ijxH1 ILE 115 HG13 0.03 0.06 -0.02 -0.04 1.21 1.25 3ijxH1 ILE 115 HG23 0.01 -0.01 -0.14 -0.04 0.93 0.75 3ijxH1 ILE 115 HD13 0.01 0.00 -0.11 -0.04 0.88 0.74 3ijxH1 LYS 116 H 0.05 0.18 0.12 -0.55 8.42 8.22 3ijxH1 LYS 116 HA 0.05 0.17 0.89 -0.75 4.32 4.67 3ijxH1 LYS 116 HB2 0.06 0.02 0.02 -0.04 1.87 1.93 3ijxH1 LYS 116 HB3 0.04 -0.05 0.07 -0.04 1.79 1.82 3ijxH1 LYS 116 HG2 0.03 0.13 -0.08 -0.04 1.46 1.50 3ijxH1 LYS 116 HG3 0.04 0.07 0.09 -0.04 1.46 1.61 3ijxH1 LYS 116 HD2 0.04 0.04 0.07 -0.04 1.69 1.79 3ijxH1 LYS 116 HD3 0.03 -0.06 -0.05 -0.04 1.68 1.56 3ijxH1 LYS 116 HE2 0.03 -0.07 0.06 -0.04 2.99 2.96 3ijxH1 LYS 116 HE3 0.02 0.12 0.11 -0.04 2.99 3.21 3ijxH1 LYS 117 H 0.03 0.56 0.12 -0.55 8.42 8.57 3ijxH1 LYS 117 HA 0.02 -0.07 0.21 -0.75 4.32 3.72 3ijxH1 LYS 117 HB2 0.02 0.04 0.06 -0.04 1.87 1.95 3ijxH1 LYS 117 HB3 0.02 -0.03 -0.01 -0.04 1.79 1.73 3ijxH1 LYS 117 HG2 0.02 -0.06 -0.22 -0.04 1.46 1.16 3ijxH1 LYS 117 HG3 0.02 0.08 -0.44 -0.04 1.46 1.09 3ijxH1 LYS 117 HD2 0.02 0.06 0.05 -0.04 1.69 1.77 3ijxH1 LYS 117 HD3 0.02 -0.07 -0.02 -0.04 1.68 1.56 3ijxH1 LYS 117 HE2 0.02 -0.04 -0.10 -0.04 2.99 2.83 3ijxH1 LYS 117 HE3 0.02 0.02 -0.30 -0.04 2.99 2.69 3ijxH1 GLY 118 H 0.01 0.09 0.11 -0.55 8.43 8.09 3ijxH1 GLY 118 HA2 0.01 -0.04 0.30 -0.51 4.01 3.77 3ijxH1 GLY 118 HA3 0.01 0.14 0.55 -0.51 4.01 4.20 3ijxH1 THR 119 H 0.02 0.25 -0.18 -0.55 8.28 7.81 3ijxH1 THR 119 HA 0.01 0.19 0.67 -0.75 4.39 4.51 3ijxH1 THR 119 HB 0.02 -0.11 0.08 -0.04 4.32 4.27 3ijxH1 THR 119 HG23 0.01 -0.03 -0.19 -0.04 1.22 0.97 3ijxH1 PRO 120 HA -0.00 0.07 0.24 -0.51 4.44 4.25 3ijxH1 PRO 120 HB2 -0.00 -0.03 0.22 -0.04 2.28 2.42 3ijxH1 PRO 120 HB3 -0.00 0.01 0.11 -0.04 2.02 2.10 3ijxH1 PRO 120 HG2 0.00 0.00 0.09 -0.04 2.03 2.08 3ijxH1 PRO 120 HG3 0.00 0.10 0.12 -0.04 2.03 2.21 3ijxH1 PRO 120 HD2 0.00 0.08 0.06 -0.04 3.68 3.79 3ijxH1 PRO 120 HD3 0.01 0.23 0.32 -0.04 3.65 4.17 3ijxH1 ILE 121 H -0.00 0.76 -0.10 -0.55 8.25 8.36 3ijxH1 ILE 121 HA -0.02 0.12 0.89 -0.75 4.18 4.41 3ijxH1 ILE 121 HB -0.02 0.05 -0.12 -0.04 1.89 1.75 3ijxH1 ILE 121 HG12 -0.02 -0.01 -0.59 -0.04 1.49 0.83 3ijxH1 ILE 121 HG13 -0.04 0.03 -0.22 -0.04 1.21 0.94 3ijxH1 ILE 121 HG23 -0.05 -0.04 -0.24 -0.04 0.93 0.56 3ijxH1 ILE 121 HD13 -0.05 0.02 -0.15 -0.04 0.88 0.66 3ijxH1 GLU 122 H -0.02 0.07 0.13 -0.55 8.60 8.23 3ijxH1 GLU 122 HA -0.01 0.27 0.90 -0.75 4.29 4.70 3ijxH1 SER 123 H -0.03 0.17 0.10 -0.55 8.46 8.16 3ijxH1 SER 123 HA 0.00 0.21 0.71 -0.75 4.49 4.66 3ijxH1 SER 123 HB2 0.02 -0.05 0.11 -0.04 3.95 3.98 3ijxH1 SER 123 HB3 0.00 0.21 -0.34 -0.04 3.93 3.76 3ijxH1 ALA 124 H 0.05 0.22 0.12 -0.55 8.40 8.23 3ijxH1 ALA 124 HA -0.02 0.14 0.44 -0.75 4.34 4.15 3ijxH1 ALA 124 HB3 0.22 0.03 0.03 -0.04 1.41 1.65 3ijxH1 GLU 125 H 0.04 0.04 -0.16 -0.55 8.60 7.98 3ijxH1 GLU 125 HA 0.01 0.11 0.52 -0.75 4.29 4.17 3ijxH1 ASP 126 H -0.02 -0.03 -0.18 -0.55 8.40 7.63 3ijxH1 ASP 126 HA -0.03 0.09 0.29 -0.75 4.63 4.22 3ijxH1 ASP 126 HB2 -0.04 -0.07 0.20 -0.04 2.71 2.76 3ijxH1 ASP 126 HB3 -0.04 0.16 0.04 -0.04 2.70 2.81 3ijxH1 LEU 127 H -0.11 0.35 -0.24 -0.55 8.37 7.82 3ijxH1 LEU 127 HA -0.20 0.04 0.29 -0.75 4.35 3.73 3ijxH1 LEU 127 HB2 -0.30 0.01 0.10 -0.04 1.64 1.42 3ijxH1 LEU 127 HB3 -0.92 0.06 -0.09 -0.04 1.64 0.65 3ijxH1 LEU 127 HG -0.20 -0.04 -0.09 -0.04 1.64 1.27 3ijxH1 LEU 127 HD13 -0.50 -0.02 -0.14 -0.04 0.93 0.23 3ijxH1 LEU 127 HD23 -0.27 0.02 -0.13 -0.04 0.89 0.47 3ijxH1 SER 128 H -0.08 0.40 -0.10 -0.55 8.46 8.13 3ijxH1 SER 128 HA 0.02 0.04 0.39 -0.75 4.49 4.19 3ijxH1 SER 128 HB2 0.05 -0.09 0.10 -0.04 3.95 3.97 3ijxH1 SER 128 HB3 0.07 -0.02 0.18 -0.04 3.93 4.12 3ijxH1 LYS 129 H -0.04 0.47 -0.53 -0.55 8.42 7.76 3ijxH1 LYS 129 HA -0.01 0.07 0.56 -0.75 4.32 4.18 3ijxH1 LYS 129 HB2 -0.02 0.16 0.07 -0.04 1.87 2.04 3ijxH1 LYS 129 HB3 -0.01 -0.07 0.15 -0.04 1.79 1.82 3ijxH1 LYS 129 HG2 -0.01 -0.01 -0.03 -0.04 1.46 1.38 3ijxH1 LYS 129 HG3 -0.01 -0.01 -0.13 -0.04 1.46 1.26 3ijxH1 LYS 129 HD2 -0.01 -0.08 -0.13 -0.04 1.69 1.43 3ijxH1 LYS 129 HD3 -0.01 0.02 -0.01 -0.04 1.68 1.63 3ijxH1 LYS 129 HE2 -0.01 -0.03 -0.04 -0.04 2.99 2.86 3ijxH1 LYS 129 HE3 -0.01 0.03 -0.03 -0.04 2.99 2.94 3ijxH1 GLN 130 H -0.04 0.51 -0.21 -0.55 8.47 8.18 3ijxH1 GLN 130 HA -0.02 0.10 0.81 -0.75 4.36 4.50 3ijxH1 GLN 130 HB2 -0.02 -0.25 0.15 -0.04 2.15 1.99 3ijxH1 GLN 130 HB3 -0.02 0.06 -0.18 -0.04 2.02 1.83 3ijxH1 GLN 130 HG2 -0.04 -0.06 -0.12 -0.04 2.40 2.14 3ijxH1 GLN 130 HG3 -0.06 0.25 0.04 -0.04 2.39 2.58 3ijxH1 GLN 130 HE21 0.03 0.49 -0.07 -0.04 6.97 7.38 3ijxH1 GLN 130 HE22 -0.05 0.30 0.02 -0.04 7.69 7.92 3ijxH1 THR 131 H -0.02 -0.06 0.20 -0.55 8.28 7.85 3ijxH1 THR 131 HA -0.08 0.31 0.93 -0.75 4.39 4.80 3ijxH1 GLU 132 H -0.00 -0.06 0.15 -0.55 8.60 8.15 3ijxH1 GLU 132 HA 0.02 0.10 0.37 -0.75 4.29 4.03 3ijxH1 ILE 133 H 0.01 -0.01 -0.24 -0.55 8.25 7.46 3ijxH1 ILE 133 HA 0.06 0.20 0.76 -0.75 4.18 4.45 3ijxH1 ILE 133 HB 0.02 -0.06 -0.01 -0.04 1.89 1.80 3ijxH1 ILE 133 HG12 0.02 0.12 -0.13 -0.04 1.49 1.46 3ijxH1 ILE 133 HG13 0.01 -0.16 -0.03 -0.04 1.21 0.99 3ijxH1 ILE 133 HG23 0.04 0.01 -0.25 -0.04 0.93 0.69 3ijxH1 ILE 133 HD13 0.00 0.01 -0.09 -0.04 0.88 0.77 3ijxH1 ALA 134 H 0.12 0.49 0.19 -0.55 8.40 8.66 3ijxH1 ALA 134 HA 0.06 0.09 0.44 -0.75 4.34 4.18 3ijxH1 ALA 134 HB3 0.20 0.02 0.11 -0.04 1.41 1.70 3ijxH1 TYR 135 H -0.18 0.27 0.19 -0.55 8.29 8.02 3ijxH1 TYR 135 HA -0.50 0.34 0.65 -0.75 4.56 4.29 3ijxH1 TYR 135 HB2 -0.15 -0.09 -0.07 -0.04 3.06 2.70 3ijxH1 TYR 135 HB3 -0.16 0.03 -0.13 -0.04 2.98 2.68 3ijxH1 TYR 135 HD2 -0.13 0.09 -0.26 -0.04 7.15 6.81 3ijxH1 TYR 135 HE2 -0.25 0.08 -0.01 -0.04 6.85 6.63 3ijxH1 GLY 136 H -0.14 0.31 0.27 -0.55 8.43 8.33 3ijxH1 GLY 136 HA2 -0.10 0.10 0.71 -0.51 4.01 4.21 3ijxH1 GLY 136 HA3 0.02 0.47 0.45 -0.51 4.01 4.44 3ijxH1 THR 137 H 0.34 0.33 0.21 -0.55 8.28 8.61 3ijxH1 THR 137 HA 0.05 0.22 0.83 -0.75 4.39 4.74 3ijxH1 THR 137 HB 0.11 -0.13 0.06 -0.04 4.32 4.32 3ijxH1 THR 137 HG23 0.14 0.02 -0.34 -0.04 1.22 0.99 3ijxH1 LEU 138 H 0.16 0.13 0.14 -0.55 8.37 8.25 3ijxH1 LEU 138 HA 0.33 0.05 0.41 -0.75 4.35 4.39 3ijxH1 LEU 138 HB2 0.28 -0.02 0.06 -0.04 1.64 1.91 3ijxH1 LEU 138 HB3 0.13 -0.16 0.07 -0.04 1.64 1.64 3ijxH1 LEU 138 HG 0.17 0.24 -0.27 -0.04 1.64 1.74 3ijxH1 LEU 138 HD13 0.22 0.04 -0.23 -0.04 0.93 0.92 3ijxH1 LEU 138 HD23 0.18 -0.05 -0.02 -0.04 0.89 0.96 3ijxH1 ASP 139 H 0.20 0.57 0.27 -0.55 8.40 8.90 3ijxH1 ASP 139 HA 0.02 0.06 0.70 -0.75 4.63 4.66 3ijxH1 ASP 139 HB2 0.15 0.09 0.11 -0.04 2.71 3.02 3ijxH1 ASP 139 HB3 0.08 0.02 0.07 -0.04 2.70 2.83 3ijxH1 SER 140 H -0.01 0.18 0.14 -0.55 8.46 8.23 3ijxH1 SER 140 HA 0.03 0.05 0.29 -0.75 4.49 4.11 3ijxH1 SER 140 HB2 0.09 0.25 -0.52 -0.04 3.95 3.73 3ijxH1 SER 140 HB3 0.12 -0.23 0.22 -0.04 3.93 4.00 3ijxH1 GLY 141 H 0.05 0.14 -0.19 -0.55 8.43 7.89 3ijxH1 GLY 141 HA2 0.07 0.24 0.88 -0.51 4.01 4.68 3ijxH1 GLY 141 HA3 0.01 0.01 0.15 -0.51 4.01 3.67 3ijxH1 SER 142 H -0.03 0.18 0.12 -0.55 8.46 8.18 3ijxH1 SER 142 HA 0.02 0.13 0.43 -0.75 4.49 4.32 3ijxH1 SER 142 HB2 -0.07 -0.08 0.14 -0.04 3.95 3.90 3ijxH1 SER 142 HB3 -0.05 0.06 -0.12 -0.04 3.93 3.78 3ijxH1 THR 143 H -0.02 0.09 -0.12 -0.55 8.28 7.69 3ijxH1 THR 143 HA -0.02 0.06 0.23 -0.75 4.39 3.91 3ijxH1 THR 143 HB 0.09 0.07 -0.02 -0.04 4.32 4.42 3ijxH1 THR 143 HG23 0.12 0.04 -0.16 -0.04 1.22 1.18 3ijxH1 LYS 144 H 0.10 0.06 -0.41 -0.55 8.42 7.61 3ijxH1 LYS 144 HA 0.33 0.13 0.38 -0.75 4.32 4.41 3ijxH1 LYS 144 HB2 0.13 0.19 0.07 -0.04 1.87 2.21 3ijxH1 LYS 144 HB3 0.04 -0.05 0.10 -0.04 1.79 1.84 3ijxH1 LYS 144 HG2 -0.01 0.04 -0.13 -0.04 1.46 1.31 3ijxH1 LYS 144 HG3 0.24 0.07 0.01 -0.04 1.46 1.74 3ijxH1 LYS 144 HD2 -0.44 0.06 0.02 -0.04 1.69 1.29 3ijxH1 LYS 144 HD3 -0.13 -0.27 0.09 -0.04 1.68 1.33 3ijxH1 LYS 144 HE2 -0.08 0.01 -0.01 -0.04 2.99 2.88 3ijxH1 LYS 144 HE3 -0.41 0.10 -0.01 -0.04 2.99 2.63 3ijxH1 GLU 145 H 0.02 0.36 -0.08 -0.55 8.60 8.35 3ijxH1 GLU 145 HA -0.18 0.08 0.43 -0.75 4.29 3.87 3ijxH1 GLU 145 HB2 -0.01 0.02 0.11 -0.04 2.09 2.18 3ijxH1 GLU 145 HB3 -0.06 -0.01 0.04 -0.04 1.99 1.93 3ijxH1 GLU 145 HG2 0.00 0.26 0.03 -0.04 2.34 2.59 3ijxH1 GLU 145 HG3 0.01 -0.05 -0.03 -0.04 2.34 2.23 3ijxH1 PHE 146 H 0.09 0.58 -0.15 -0.55 8.34 8.31 3ijxH1 PHE 146 HA -0.18 0.01 0.40 -0.75 4.62 4.09 3ijxH1 PHE 146 HB2 -0.20 -0.08 0.01 -0.04 3.15 2.83 3ijxH1 PHE 146 HB3 -0.27 0.11 0.08 -0.04 3.06 2.94 3ijxH1 PHE 146 HD2 -0.84 0.04 -0.13 -0.04 7.28 6.31 3ijxH1 PHE 146 HE2 -0.93 0.00 -0.02 -0.04 7.38 6.39 3ijxH1 PHE 146 HZ -0.52 0.09 0.03 -0.04 7.32 6.88 3ijxH1 PHE 147 H 0.17 0.37 -0.26 -0.55 8.34 8.06 3ijxH1 PHE 147 HA -0.13 0.02 0.52 -0.75 4.62 4.28 3ijxH1 PHE 147 HB2 0.18 0.09 0.13 -0.04 3.15 3.51 3ijxH1 PHE 147 HB3 0.44 0.05 -0.01 -0.04 3.06 3.50 3ijxH1 PHE 147 HD2 0.26 0.19 0.04 -0.04 7.28 7.73 3ijxH1 PHE 147 HE2 0.09 -0.08 -0.06 -0.04 7.38 7.30 3ijxH1 PHE 147 HZ -0.04 -0.05 -0.08 -0.04 7.32 7.11 3ijxH1 ARG 148 H -0.51 0.26 -0.20 -0.55 8.46 7.46 3ijxH1 ARG 148 HA -2.40 0.11 0.47 -0.75 4.34 1.76 3ijxH1 ARG 148 HB2 -1.18 -0.00 0.10 -0.04 1.90 0.77 3ijxH1 ARG 148 HB3 -0.51 0.00 0.14 -0.04 1.80 1.39 3ijxH1 ARG 148 HG2 -0.37 0.05 -0.05 -0.04 1.67 1.26 3ijxH1 ARG 148 HG3 -0.40 0.01 0.06 -0.04 1.67 1.30 3ijxH1 ARG 148 HD2 -0.19 -0.01 -0.05 -0.04 3.22 2.93 3ijxH1 ARG 148 HD3 -0.08 0.00 -0.01 -0.04 3.22 3.09 3ijxH1 ARG 149 H -0.37 0.25 -0.28 -0.55 8.46 7.51 3ijxH1 ARG 149 HA -0.18 0.21 0.70 -0.75 4.34 4.31 3ijxH1 ARG 149 HB2 -0.20 0.00 0.01 -0.04 1.90 1.67 3ijxH1 ARG 149 HB3 -0.13 -0.04 0.09 -0.04 1.80 1.67 3ijxH1 ARG 149 HG2 -0.13 0.01 -0.07 -0.04 1.67 1.44 3ijxH1 ARG 149 HG3 -0.23 -0.07 -0.20 -0.04 1.67 1.13 3ijxH1 ARG 149 HD2 -0.12 -0.07 -0.00 -0.04 3.22 2.98 3ijxH1 ARG 149 HD3 -0.12 -0.02 -0.04 -0.04 3.22 3.00 3ijxH1 SER 150 H -0.30 0.16 -0.29 -0.55 8.46 7.49 3ijxH1 SER 150 HA -0.26 -0.04 0.43 -0.75 4.49 3.86 3ijxH1 SER 150 HB2 -0.75 0.22 0.16 -0.04 3.95 3.54 3ijxH1 SER 150 HB3 -0.08 0.14 0.00 -0.04 3.93 3.95 3ijxH1 LYS 151 H -0.07 0.06 0.21 -0.55 8.42 8.06 3ijxH1 LYS 151 HA -0.01 0.29 0.83 -0.75 4.32 4.68 3ijxH1 LYS 151 HB2 -0.03 -0.06 0.07 -0.04 1.87 1.80 3ijxH1 LYS 151 HB3 -0.02 -0.01 0.14 -0.04 1.79 1.86 3ijxH1 LYS 151 HG2 -0.05 0.08 -0.01 -0.04 1.46 1.44 3ijxH1 LYS 151 HG3 -0.03 -0.03 0.02 -0.04 1.46 1.38 3ijxH1 LYS 151 HD2 -0.01 -0.05 0.02 -0.04 1.69 1.62 3ijxH1 LYS 151 HD3 -0.02 0.17 -0.19 -0.04 1.68 1.59 3ijxH1 LYS 151 HE2 -0.02 -0.05 -0.00 -0.04 2.99 2.88 3ijxH1 LYS 151 HE3 -0.02 0.02 -0.03 -0.04 2.99 2.92 3ijxH1 ILE 152 H 0.00 0.00 -0.03 -0.55 8.25 7.67 3ijxH1 ILE 152 HA -0.08 0.13 0.52 -0.75 4.18 4.00 3ijxH1 ILE 152 HB -0.17 -0.03 0.09 -0.04 1.89 1.75 3ijxH1 ILE 152 HG12 -0.01 0.06 0.05 -0.04 1.49 1.55 3ijxH1 ILE 152 HG13 -0.05 0.07 0.04 -0.04 1.21 1.23 3ijxH1 ILE 152 HG23 -0.53 -0.03 -0.04 -0.04 0.93 0.29 3ijxH1 ILE 152 HD13 0.06 -0.03 0.09 -0.04 0.88 0.95 3ijxH1 ALA 153 H -0.10 0.17 0.19 -0.55 8.40 8.12 3ijxH1 ALA 153 HA -0.01 0.16 0.33 -0.75 4.34 4.07 3ijxH1 ALA 153 HB3 -0.05 0.02 0.13 -0.04 1.41 1.47 3ijxH1 VAL 154 H -0.19 0.10 -0.03 -0.55 8.24 7.57 3ijxH1 VAL 154 HA 0.03 0.14 0.39 -0.75 4.13 3.95 3ijxH1 VAL 154 HB -0.35 -0.03 -0.04 -0.04 2.12 1.65 3ijxH1 VAL 154 HG13 0.13 -0.01 -0.16 -0.04 0.97 0.89 3ijxH1 VAL 154 HG23 -0.09 0.00 0.03 -0.04 0.95 0.86 3ijxH1 PHE 155 H -0.17 0.09 -0.53 -0.55 8.34 7.18 3ijxH1 PHE 155 HA 0.41 0.11 0.66 -0.75 4.62 5.05 3ijxH1 PHE 155 HB2 0.01 0.01 0.01 -0.04 3.15 3.14 3ijxH1 PHE 155 HB3 0.11 0.04 0.06 -0.04 3.06 3.23 3ijxH1 PHE 155 HD2 0.13 0.03 -0.18 -0.04 7.28 7.22 3ijxH1 PHE 155 HE2 0.15 0.02 -0.03 -0.04 7.38 7.48 3ijxH1 PHE 155 HZ 0.08 0.02 0.02 -0.04 7.32 7.41 3ijxH1 ASP 156 H 0.18 0.57 -0.05 -0.55 8.40 8.56 3ijxH1 ASP 156 HA 0.35 0.20 0.73 -0.75 4.63 5.15 3ijxH1 ASP 156 HB2 0.13 0.12 -0.03 -0.04 2.71 2.88 3ijxH1 ASP 156 HB3 0.12 0.01 0.00 -0.04 2.70 2.79 3ijxH1 LYS 157 H 0.17 0.47 -0.07 -0.55 8.42 8.44 3ijxH1 LYS 157 HA 0.13 0.07 0.44 -0.75 4.32 4.21 3ijxH1 MET 158 H 0.30 0.39 -0.19 -0.55 8.47 8.42 3ijxH1 MET 158 HA 0.33 0.09 0.45 -0.75 4.52 4.63 3ijxH1 MET 158 HB2 0.49 0.02 0.20 -0.04 2.15 2.81 3ijxH1 MET 158 HB3 0.19 -0.07 0.00 -0.04 2.03 2.11 3ijxH1 MET 158 HG2 0.15 -0.00 0.03 -0.04 2.63 2.76 3ijxH1 MET 158 HG3 0.24 0.15 0.17 -0.04 2.56 3.07 3ijxH1 MET 158 HE3 -0.06 -0.01 -0.06 -0.04 2.10 1.92 3ijxH1 TRP 159 H 0.47 0.25 -0.53 -0.55 7.97 7.62 3ijxH1 TRP 159 HA 0.11 -0.03 0.49 -0.75 4.62 4.43 3ijxH1 TRP 159 HB2 0.29 0.05 0.13 -0.04 3.23 3.65 3ijxH1 TRP 159 HB3 0.17 0.04 0.22 -0.04 3.23 3.62 3ijxH1 TRP 159 HD1 0.08 0.03 -0.08 -0.04 7.22 7.21 3ijxH1 TRP 159 HE1 0.05 -0.01 0.02 -0.04 10.20 10.22 3ijxH1 TRP 159 HE3 0.20 -0.02 -0.06 -0.04 7.59 7.68 3ijxH1 TRP 159 HZ2 0.04 0.01 0.03 -0.04 7.44 7.47 3ijxH1 TRP 159 HZ3 0.28 -0.09 -0.02 -0.04 7.13 7.26 3ijxH1 TRP 159 HH2 -0.02 -0.07 -0.01 -0.04 7.19 7.06 3ijxH1 THR 160 H 0.16 0.53 -0.19 -0.55 8.28 8.23 3ijxH1 THR 160 HA -0.22 0.03 0.49 -0.75 4.39 3.94 3ijxH1 THR 160 HB 0.06 0.06 0.12 -0.04 4.32 4.52 3ijxH1 THR 160 HG23 -0.01 -0.02 -0.05 -0.04 1.22 1.10 3ijxH1 TYR 161 H 0.11 0.44 -0.14 -0.55 8.29 8.15 3ijxH1 TYR 161 HA -0.13 0.04 0.51 -0.75 4.56 4.23 3ijxH1 TYR 161 HB2 -0.04 0.03 0.13 -0.04 3.06 3.14 3ijxH1 TYR 161 HB3 -0.08 0.07 0.22 -0.04 2.98 3.16 3ijxH1 TYR 161 HD2 -0.42 -0.02 0.05 -0.04 7.15 6.72 3ijxH1 TYR 161 HE2 -0.59 -0.01 0.06 -0.04 6.85 6.27 3ijxH1 MET 162 H -0.13 0.53 0.03 -0.55 8.47 8.36 3ijxH1 MET 162 HA -0.85 0.03 0.37 -0.75 4.52 3.32 3ijxH1 MET 162 HB2 -0.26 0.04 0.17 -0.04 2.15 2.06 3ijxH1 MET 162 HB3 -0.33 -0.13 0.01 -0.04 2.03 1.54 3ijxH1 MET 162 HG2 -0.34 0.19 0.19 -0.04 2.63 2.63 3ijxH1 MET 162 HG3 -0.03 0.24 0.16 -0.04 2.56 2.89 3ijxH1 MET 162 HE3 -0.11 0.01 -0.13 -0.04 2.10 1.82 3ijxH1 ARG 163 H -0.91 0.55 -0.21 -0.55 8.46 7.33 3ijxH1 ARG 163 HA -0.36 -0.09 0.29 -0.75 4.34 3.43 3ijxH1 ARG 163 HB2 -0.50 -0.13 0.13 -0.04 1.90 1.36 3ijxH1 ARG 163 HB3 -2.12 0.08 0.16 -0.04 1.80 -0.12 3ijxH1 ARG 163 HG2 -0.49 0.22 0.03 -0.04 1.67 1.38 3ijxH1 ARG 163 HG3 -0.27 -0.06 -0.26 -0.04 1.67 1.05 3ijxH1 ARG 163 HD2 0.00 -0.10 0.00 -0.04 3.22 3.08 3ijxH1 ARG 163 HD3 -0.58 0.06 -0.05 -0.04 3.22 2.62 3ijxH1 SER 164 H -0.41 0.49 -0.46 -0.55 8.46 7.53 3ijxH1 SER 164 HA -0.16 0.08 0.82 -0.75 4.49 4.47 3ijxH1 ALA 165 H -0.48 0.33 -0.00 -0.55 8.40 7.70 3ijxH1 ALA 165 HA -0.26 0.00 0.46 -0.75 4.34 3.79 3ijxH1 ALA 165 HB3 -0.72 -0.00 0.02 -0.04 1.41 0.66 3ijxH1 GLU 166 H -0.12 0.28 0.19 -0.55 8.60 8.40 3ijxH1 GLU 166 HA -0.09 -0.12 0.18 -0.75 4.29 3.50 3ijxH1 GLU 166 HB2 -0.06 0.01 0.05 -0.04 2.09 2.06 3ijxH1 GLU 166 HB3 -0.05 -0.07 0.04 -0.04 1.99 1.87 3ijxH1 GLU 166 HG2 -0.08 0.27 -0.47 -0.04 2.34 2.02 3ijxH1 GLU 166 HG3 -0.05 -0.02 -0.09 -0.04 2.34 2.13 3ijxH1 PRO 167 HA -0.04 -0.01 0.36 -0.51 4.44 4.23 3ijxH1 PRO 167 HB2 -0.05 0.18 -0.07 -0.04 2.28 2.30 3ijxH1 PRO 167 HB3 -0.04 -0.04 0.11 -0.04 2.02 2.01 3ijxH1 PRO 167 HG2 -0.04 0.05 0.06 -0.04 2.03 2.06 3ijxH1 PRO 167 HG3 -0.03 -0.00 0.10 -0.04 2.03 2.06 3ijxH1 PRO 167 HD2 -0.04 0.09 0.00 -0.04 3.68 3.70 3ijxH1 PRO 167 HD3 -0.03 0.15 0.56 -0.04 3.65 4.30 3ijxH1 SER 168 H -0.03 0.03 0.14 -0.55 8.46 8.05 3ijxH1 SER 168 HA -0.10 0.22 0.45 -0.75 4.49 4.30 3ijxH1 SER 168 HB2 0.04 0.02 0.18 -0.04 3.95 4.15 3ijxH1 SER 168 HB3 0.02 0.04 0.10 -0.04 3.93 4.05 3ijxH1 VAL 169 H -0.45 0.21 0.17 -0.55 8.24 7.62 3ijxH1 VAL 169 HA -0.00 0.22 0.70 -0.75 4.13 4.30 3ijxH1 VAL 169 HB -0.05 -0.11 -0.22 -0.04 2.12 1.69 3ijxH1 VAL 169 HG13 -0.19 0.05 -0.09 -0.04 0.97 0.69 3ijxH1 VAL 169 HG23 -0.83 0.01 0.05 -0.04 0.95 0.14 3ijxH1 PHE 170 H -0.04 0.04 -0.13 -0.55 8.34 7.66 3ijxH1 PHE 170 HA 0.16 0.20 0.88 -0.75 4.62 5.11 3ijxH1 PHE 170 HB2 0.06 -0.00 0.08 -0.04 3.15 3.24 3ijxH1 PHE 170 HB3 0.11 -0.02 0.05 -0.04 3.06 3.15 3ijxH1 PHE 170 HD2 0.08 0.07 0.01 -0.04 7.28 7.39 3ijxH1 PHE 170 HE2 0.07 0.06 -0.06 -0.04 7.38 7.41 3ijxH1 PHE 170 HZ -0.06 0.04 -0.14 -0.04 7.32 7.12 3ijxH1 VAL 171 H 0.34 0.30 0.16 -0.55 8.24 8.49 3ijxH1 VAL 171 HA 0.09 0.27 0.79 -0.75 4.13 4.54 3ijxH1 VAL 171 HB 0.03 -0.15 -0.08 -0.04 2.12 1.89 3ijxH1 VAL 171 HG13 0.01 0.07 -0.34 -0.04 0.97 0.67 3ijxH1 VAL 171 HG23 0.21 -0.02 -0.29 -0.04 0.95 0.80 3ijxH1 ARG 172 H 0.07 0.14 0.14 -0.55 8.46 8.26 3ijxH1 ARG 172 HA 0.10 0.16 0.73 -0.75 4.34 4.58 3ijxH1 THR 173 H 0.08 0.09 0.14 -0.55 8.28 8.04 3ijxH1 THR 173 HA 0.15 0.31 0.96 -0.75 4.39 5.05 3ijxH1 THR 173 HB 0.09 0.00 0.14 -0.04 4.32 4.50 3ijxH1 THR 173 HG23 0.06 0.06 -0.14 -0.04 1.22 1.16 3ijxH1 THR 174 H 0.19 0.27 0.18 -0.55 8.28 8.37 3ijxH1 THR 174 HA 0.27 0.06 0.36 -0.75 4.39 4.32 3ijxH1 THR 174 HB 0.18 0.05 0.10 -0.04 4.32 4.61 3ijxH1 THR 174 HG23 0.28 0.02 -0.01 -0.04 1.22 1.47 3ijxH1 ALA 175 H 0.08 0.10 -0.21 -0.55 8.40 7.82 3ijxH1 ALA 175 HA 0.06 0.14 0.48 -0.75 4.34 4.27 3ijxH1 ALA 175 HB3 0.04 0.03 0.05 -0.04 1.41 1.49 3ijxH1 GLU 176 H 0.02 0.09 -0.19 -0.55 8.60 7.97 3ijxH1 GLU 176 HA -0.04 0.13 0.43 -0.75 4.29 4.07 3ijxH1 GLU 176 HB2 -0.00 0.05 0.09 -0.04 2.09 2.19 3ijxH1 GLU 176 HB3 0.01 -0.16 0.19 -0.04 1.99 1.98 3ijxH1 GLU 176 HG2 -0.06 0.07 -0.18 -0.04 2.34 2.13 3ijxH1 GLU 176 HG3 -0.04 0.10 0.04 -0.04 2.34 2.40 3ijxH1 GLY 177 H -0.13 0.31 -0.21 -0.55 8.43 7.85 3ijxH1 GLY 177 HA2 -0.45 0.13 0.49 -0.51 4.01 3.67 3ijxH1 GLY 177 HA3 -1.26 -0.01 0.20 -0.51 4.01 2.44 3ijxH1 VAL 178 H -0.13 0.54 -0.04 -0.55 8.24 8.07 3ijxH1 VAL 178 HA 0.03 0.01 0.28 -0.75 4.13 3.70 3ijxH1 VAL 178 HB 0.04 0.07 0.15 -0.04 2.12 2.33 3ijxH1 VAL 178 HG13 0.06 0.01 -0.14 -0.04 0.97 0.85 3ijxH1 VAL 178 HG23 0.15 0.02 0.01 -0.04 0.95 1.08 3ijxH1 ALA 179 H -0.04 0.57 -0.24 -0.55 8.40 8.14 3ijxH1 ALA 179 HA -0.00 0.02 0.34 -0.75 4.34 3.94 3ijxH1 ALA 179 HB3 -0.03 0.00 0.06 -0.04 1.41 1.40 3ijxH1 ARG 180 H -0.10 0.36 -0.40 -0.55 8.46 7.76 3ijxH1 ARG 180 HA -0.11 -0.00 0.34 -0.75 4.34 3.81 3ijxH1 ARG 180 HB2 -0.24 0.08 0.13 -0.04 1.90 1.83 3ijxH1 ARG 180 HB3 -0.31 0.10 0.06 -0.04 1.80 1.61 3ijxH1 ARG 180 HG2 -0.78 0.01 -0.19 -0.04 1.67 0.67 3ijxH1 ARG 180 HG3 -0.32 -0.03 -0.02 -0.04 1.67 1.26 3ijxH1 ARG 180 HD2 -0.37 -0.05 -0.09 -0.04 3.22 2.67 3ijxH1 ARG 180 HD3 -0.95 -0.04 -0.13 -0.04 3.22 2.06 3ijxH1 VAL 181 H 0.07 0.39 -0.22 -0.55 8.24 7.94 3ijxH1 VAL 181 HA 0.28 0.13 0.39 -0.75 4.13 4.18 3ijxH1 VAL 181 HB 0.11 0.06 0.06 -0.04 2.12 2.30 3ijxH1 VAL 181 HG13 0.10 0.00 -0.31 -0.04 0.97 0.73 3ijxH1 VAL 181 HG23 0.24 0.04 -0.15 -0.04 0.95 1.04 3ijxH1 ARG 182 H 0.04 0.45 -0.17 -0.55 8.46 8.22 3ijxH1 ARG 182 HA 0.04 0.01 0.33 -0.75 4.34 3.96 3ijxH1 ARG 182 HB2 0.02 0.15 0.15 -0.04 1.90 2.17 3ijxH1 ARG 182 HB3 0.02 -0.03 -0.02 -0.04 1.80 1.73 3ijxH1 ARG 182 HG2 0.03 -0.04 -0.04 -0.04 1.67 1.58 3ijxH1 ARG 182 HG3 0.04 0.06 0.03 -0.04 1.67 1.75 3ijxH1 ARG 182 HD2 0.02 -0.01 -0.06 -0.04 3.22 3.12 3ijxH1 ARG 182 HD3 0.02 -0.00 -0.02 -0.04 3.22 3.17 3ijxH1 LYS 183 H 0.00 0.47 -0.13 -0.55 8.42 8.22 3ijxH1 LYS 183 HA 0.01 0.06 0.47 -0.75 4.32 4.10 3ijxH1 SER 184 H 0.04 0.43 -0.48 -0.55 8.46 7.89 3ijxH1 SER 184 HA 0.02 0.14 0.36 -0.75 4.49 4.25 3ijxH1 SER 184 HB2 0.12 0.20 0.15 -0.04 3.95 4.37 3ijxH1 SER 184 HB3 0.10 -0.22 0.02 -0.04 3.93 3.79 3ijxH1 LYS 185 H 0.03 0.29 -0.41 -0.55 8.42 7.77 3ijxH1 LYS 185 HA 0.03 0.06 0.28 -0.75 4.32 3.94 3ijxH1 LYS 185 HB2 0.02 0.09 -0.29 -0.04 1.87 1.65 3ijxH1 LYS 185 HB3 0.02 -0.02 0.19 -0.04 1.79 1.94 3ijxH1 LYS 185 HG2 0.01 -0.02 0.04 -0.04 1.46 1.45 3ijxH1 LYS 185 HG3 0.02 0.10 -0.05 -0.04 1.46 1.48 3ijxH1 LYS 185 HD2 0.01 0.02 -0.06 -0.04 1.69 1.62 3ijxH1 LYS 185 HD3 0.01 -0.04 0.00 -0.04 1.68 1.61 3ijxH1 LYS 185 HE2 0.01 -0.04 0.01 -0.04 2.99 2.93 3ijxH1 LYS 185 HE3 0.01 0.07 0.02 -0.04 2.99 3.04 3ijxH1 GLY 186 H 0.06 0.07 -0.45 -0.55 8.43 7.56 3ijxH1 GLY 186 HA2 0.05 -0.06 0.26 -0.51 4.01 3.76 3ijxH1 GLY 186 HA3 0.04 0.20 0.60 -0.51 4.01 4.34 3ijxH1 LYS 187 H 0.08 0.42 -0.14 -0.55 8.42 8.22 3ijxH1 LYS 187 HA 0.06 0.15 0.88 -0.75 4.32 4.66 3ijxH1 LYS 187 HB2 0.07 0.05 0.13 -0.04 1.87 2.07 3ijxH1 LYS 187 HB3 0.06 0.06 0.27 -0.04 1.79 2.14 3ijxH1 LYS 187 HG2 0.04 0.14 -0.18 -0.04 1.46 1.41 3ijxH1 LYS 187 HG3 0.03 -0.05 -0.00 -0.04 1.46 1.40 3ijxH1 LYS 187 HD2 0.03 -0.01 -0.08 -0.04 1.69 1.60 3ijxH1 LYS 187 HD3 0.04 0.12 -0.37 -0.04 1.68 1.42 3ijxH1 LYS 187 HE2 0.02 0.14 -0.11 -0.04 2.99 3.01 3ijxH1 LYS 187 HE3 0.02 -0.06 -0.04 -0.04 2.99 2.87 3ijxH1 TYR 188 H 0.15 0.08 -0.20 -0.55 8.29 7.77 3ijxH1 TYR 188 HA 0.08 0.33 0.54 -0.75 4.56 4.76 3ijxH1 TYR 188 HB2 0.03 0.07 -0.13 -0.04 3.06 2.99 3ijxH1 TYR 188 HB3 0.04 -0.02 -0.03 -0.04 2.98 2.93 3ijxH1 TYR 188 HD2 0.04 -0.04 -0.28 -0.04 7.15 6.83 3ijxH1 TYR 188 HE2 -0.01 -0.08 -0.16 -0.04 6.85 6.55 3ijxH1 ALA 189 H -0.14 0.67 0.19 -0.55 8.40 8.57 3ijxH1 ALA 189 HA -0.03 0.24 0.97 -0.75 4.34 4.78 3ijxH1 ALA 189 HB3 -0.05 -0.03 -0.02 -0.04 1.41 1.27 3ijxH1 TYR 190 H 0.07 0.50 0.27 -0.55 8.29 8.58 3ijxH1 TYR 190 HA -0.15 0.17 0.93 -0.75 4.56 4.76 3ijxH1 TYR 190 HB2 0.16 0.10 -0.23 -0.04 3.06 3.05 3ijxH1 TYR 190 HB3 0.08 -0.05 0.02 -0.04 2.98 2.99 3ijxH1 TYR 190 HD2 0.16 0.06 -0.16 -0.04 7.15 7.17 3ijxH1 TYR 190 HE2 0.17 -0.09 -0.18 -0.04 6.85 6.71 3ijxH1 LEU 191 H -0.15 0.76 0.36 -0.55 8.37 8.80 3ijxH1 LEU 191 HA -0.10 0.28 0.98 -0.75 4.35 4.76 3ijxH1 LEU 191 HB2 0.00 -0.02 0.08 -0.04 1.64 1.66 3ijxH1 LEU 191 HB3 0.07 -0.11 0.05 -0.04 1.64 1.62 3ijxH1 LEU 191 HG 0.00 0.06 -0.09 -0.04 1.64 1.57 3ijxH1 LEU 191 HD13 -0.05 -0.00 -0.13 -0.04 0.93 0.70 3ijxH1 LEU 191 HD23 -0.00 -0.01 -0.15 -0.04 0.89 0.68 3ijxH1 LEU 192 H -0.11 0.62 0.42 -0.55 8.37 8.75 3ijxH1 LEU 192 HA -0.14 -0.05 0.55 -0.75 4.35 3.95 3ijxH1 LEU 192 HB2 -0.07 -0.15 0.15 -0.04 1.64 1.53 3ijxH1 LEU 192 HB3 -0.57 0.20 -0.61 -0.04 1.64 0.63 3ijxH1 LEU 192 HG 0.05 0.11 -0.38 -0.04 1.64 1.39 3ijxH1 LEU 192 HD13 0.26 -0.01 -0.15 -0.04 0.93 1.00 3ijxH1 LEU 192 HD23 0.02 0.04 -0.27 -0.04 0.89 0.65 3ijxH1 GLU 193 H 0.01 0.11 0.16 -0.55 8.60 8.33 3ijxH1 GLU 193 HA -0.06 0.20 0.46 -0.75 4.29 4.14 3ijxH1 GLU 193 HB2 0.12 0.02 0.12 -0.04 2.09 2.31 3ijxH1 GLU 193 HB3 0.04 -0.02 0.03 -0.04 1.99 1.99 3ijxH1 GLU 193 HG2 -0.09 0.03 -0.17 -0.04 2.34 2.07 3ijxH1 GLU 193 HG3 -0.05 -0.08 -0.03 -0.04 2.34 2.14 3ijxH1 SER 194 H -0.05 0.29 0.32 -0.55 8.46 8.47 3ijxH1 SER 194 HA 0.03 0.12 0.26 -0.75 4.49 4.15 3ijxH1 SER 194 HB2 -0.01 0.10 0.04 -0.04 3.95 4.04 3ijxH1 SER 194 HB3 -0.05 0.15 0.15 -0.04 3.93 4.14 3ijxH1 THR 195 H 0.02 0.02 -0.03 -0.55 8.28 7.75 3ijxH1 THR 195 HA 0.02 0.15 0.39 -0.75 4.39 4.20 3ijxH1 THR 195 HB 0.33 0.08 -0.07 -0.04 4.32 4.62 3ijxH1 THR 195 HG23 -0.17 -0.00 0.04 -0.04 1.22 1.04 3ijxH1 MET 196 H 0.26 0.03 -0.45 -0.55 8.47 7.76 3ijxH1 MET 196 HA 0.33 0.18 0.53 -0.75 4.52 4.81 3ijxH1 MET 196 HB2 0.23 -0.07 0.10 -0.04 2.15 2.37 3ijxH1 MET 196 HB3 0.24 0.03 -0.05 -0.04 2.03 2.21 3ijxH1 MET 196 HG2 0.24 0.13 0.03 -0.04 2.63 2.99 3ijxH1 MET 196 HG3 0.44 -0.00 -0.04 -0.04 2.56 2.91 3ijxH1 MET 196 HE3 0.21 -0.02 -0.02 -0.04 2.10 2.24 3ijxH1 ASN 197 H 0.17 0.51 -0.02 -0.55 8.53 8.65 3ijxH1 ASN 197 HA 0.16 0.00 0.33 -0.75 4.76 4.50 3ijxH1 ASN 197 HB2 0.09 0.02 -0.11 -0.04 2.88 2.84 3ijxH1 ASN 197 HB3 0.10 0.05 0.02 -0.04 2.79 2.92 3ijxH1 ASN 197 HD21 0.05 0.33 -0.36 -0.04 7.03 7.01 3ijxH1 ASN 197 HD22 0.04 -0.10 -0.35 -0.04 7.74 7.28 3ijxH1 GLU 198 H 0.20 0.81 -0.13 -0.55 8.60 8.94 3ijxH1 GLU 198 HA 0.17 0.01 0.37 -0.75 4.29 4.10 3ijxH1 GLU 198 HB2 0.28 0.04 0.07 -0.04 2.09 2.45 3ijxH1 GLU 198 HB3 0.30 0.01 -0.01 -0.04 1.99 2.25 3ijxH1 GLU 198 HG2 0.13 0.01 -0.00 -0.04 2.34 2.43 3ijxH1 GLU 198 HG3 0.11 0.00 0.02 -0.04 2.34 2.43 3ijxH1 TYR 199 H 0.44 0.26 -0.45 -0.55 8.29 7.99 3ijxH1 TYR 199 HA -0.01 0.10 0.40 -0.75 4.56 4.29 3ijxH1 TYR 199 HB2 -0.47 -0.02 0.15 -0.04 3.06 2.68 3ijxH1 TYR 199 HB3 -0.01 0.09 0.22 -0.04 2.98 3.24 3ijxH1 TYR 199 HD2 -0.48 0.03 -0.05 -0.04 7.15 6.61 3ijxH1 TYR 199 HE2 -0.17 0.03 -0.04 -0.04 6.85 6.63 3ijxH1 ILE 200 H 0.16 0.39 -0.11 -0.55 8.25 8.14 3ijxH1 ILE 200 HA -0.14 0.05 0.44 -0.75 4.18 3.77 3ijxH1 ILE 200 HB 0.10 0.04 0.06 -0.04 1.89 2.05 3ijxH1 ILE 200 HG12 0.22 0.21 -0.03 -0.04 1.49 1.85 3ijxH1 ILE 200 HG13 0.16 -0.09 -0.07 -0.04 1.21 1.18 3ijxH1 ILE 200 HG23 0.05 -0.01 -0.09 -0.04 0.93 0.83 3ijxH1 ILE 200 HD13 0.19 -0.01 -0.09 -0.04 0.88 0.92 3ijxH1 GLU 201 H 0.07 0.49 -0.09 -0.55 8.60 8.52 3ijxH1 GLU 201 HA 0.03 0.03 0.34 -0.75 4.29 3.94 3ijxH1 GLU 201 HB2 0.09 0.08 0.12 -0.04 2.09 2.34 3ijxH1 GLU 201 HB3 0.09 0.21 0.01 -0.04 1.99 2.26 3ijxH1 GLU 201 HG2 0.05 0.05 0.11 -0.04 2.34 2.51 3ijxH1 GLU 201 HG3 0.05 -0.06 0.14 -0.04 2.34 2.43 3ijxH1 GLN 202 H -0.10 0.24 -1.12 -0.55 8.47 6.95 3ijxH1 GLN 202 HA -0.01 0.15 1.01 -0.75 4.36 4.75 3ijxH1 GLN 202 HB2 -0.09 0.16 0.11 -0.04 2.15 2.29 3ijxH1 GLN 202 HB3 0.02 -0.25 0.27 -0.04 2.02 2.01 3ijxH1 GLN 202 HG2 0.10 0.08 -0.24 -0.04 2.40 2.29 3ijxH1 GLN 202 HG3 0.21 0.01 -0.01 -0.04 2.39 2.56 3ijxH1 GLN 202 HE21 0.08 -0.02 -0.02 -0.04 6.97 6.97 3ijxH1 GLN 202 HE22 0.14 -0.02 -0.09 -0.04 7.69 7.68 3ijxH1 ARG 203 H -0.12 0.72 0.12 -0.55 8.46 8.63 3ijxH1 ARG 203 HA -0.11 0.15 0.99 -0.75 4.34 4.61 3ijxH1 ARG 203 HB2 -0.12 0.00 0.08 -0.04 1.90 1.82 3ijxH1 ARG 203 HB3 -0.11 -0.02 0.12 -0.04 1.80 1.74 3ijxH1 ARG 203 HG2 -0.52 0.16 0.06 -0.04 1.67 1.33 3ijxH1 ARG 203 HG3 -0.42 -0.14 -0.02 -0.04 1.67 1.05 3ijxH1 ARG 203 HD2 -0.34 0.20 -0.37 -0.04 3.22 2.67 3ijxH1 ARG 203 HD3 -1.04 -0.00 -0.09 -0.04 3.22 2.04 3ijxH1 LYS 204 H -0.04 0.15 0.11 -0.55 8.42 8.09 3ijxH1 LYS 204 HA -0.01 0.02 0.49 -0.75 4.32 4.07 3ijxH1 LYS 204 HB2 -0.01 -0.02 0.07 -0.04 1.87 1.87 3ijxH1 LYS 204 HB3 -0.01 0.03 0.06 -0.04 1.79 1.83 3ijxH1 LYS 204 HG2 -0.01 0.07 0.05 -0.04 1.46 1.53 3ijxH1 LYS 204 HG3 -0.02 -0.00 0.12 -0.04 1.46 1.52 3ijxH1 LYS 204 HD2 -0.00 -0.03 0.04 -0.04 1.69 1.66 3ijxH1 LYS 204 HD3 -0.00 -0.01 0.03 -0.04 1.68 1.66 3ijxH1 LYS 204 HE2 -0.00 0.05 0.05 -0.04 2.99 3.04 3ijxH1 LYS 204 HE3 -0.00 0.03 0.06 -0.04 2.99 3.03 3ijxH1 PRO 205 HA -0.00 0.04 0.33 -0.51 4.44 4.30 3ijxH1 PRO 205 HB2 0.01 0.06 0.13 -0.04 2.28 2.44 3ijxH1 PRO 205 HB3 0.00 0.03 0.10 -0.04 2.02 2.11 3ijxH1 PRO 205 HG2 0.01 0.03 0.03 -0.04 2.03 2.06 3ijxH1 PRO 205 HG3 0.00 0.02 -0.00 -0.04 2.03 2.02 3ijxH1 PRO 205 HD2 0.01 -0.01 0.07 -0.04 3.68 3.71 3ijxH1 PRO 205 HD3 0.00 0.17 0.50 -0.04 3.65 4.28 3ijxH1 CYS 206 H -0.01 0.68 0.23 -0.55 8.50 8.85 3ijxH1 CYS 206 HA -0.00 0.11 0.32 -0.75 4.58 4.25 3ijxH1 CYS 206 HB2 0.00 0.06 -0.13 -0.04 2.97 2.86 3ijxH1 CYS 206 HB3 0.00 0.04 0.11 -0.04 2.97 3.09 3ijxH1 ASP 207 H 0.01 -0.01 -0.06 -0.55 8.40 7.79 3ijxH1 ASP 207 HA 0.02 0.23 0.97 -0.75 4.63 5.09 3ijxH1 ASP 207 HB2 0.02 -0.03 0.14 -0.04 2.71 2.80 3ijxH1 ASP 207 HB3 0.01 0.18 -0.08 -0.04 2.70 2.77 3ijxH1 THR 208 H 0.03 0.05 0.09 -0.55 8.28 7.90 3ijxH1 THR 208 HA 0.04 0.25 1.04 -0.75 4.39 4.98 3ijxH1 THR 208 HB 0.07 -0.03 -0.00 -0.04 4.32 4.32 3ijxH1 THR 208 HG23 0.06 -0.01 -0.16 -0.04 1.22 1.07 3ijxH1 MET 209 H 0.05 0.50 0.31 -0.55 8.47 8.78 3ijxH1 MET 209 HA 0.04 0.12 0.82 -0.75 4.52 4.75 3ijxH1 MET 209 HB2 0.03 0.09 -0.38 -0.04 2.15 1.86 3ijxH1 MET 209 HB3 0.03 -0.06 -0.15 -0.04 2.03 1.80 3ijxH1 MET 209 HG2 0.03 0.17 -0.23 -0.04 2.63 2.55 3ijxH1 MET 209 HG3 0.03 0.01 0.07 -0.04 2.56 2.63 3ijxH1 MET 209 HE3 0.01 0.01 0.01 -0.04 2.10 2.09 3ijxH1 LYS 210 H 0.05 0.17 0.16 -0.55 8.42 8.25 3ijxH1 LYS 210 HA 0.04 0.29 1.01 -0.75 4.32 4.91 3ijxH1 LYS 210 HB2 0.07 -0.06 -0.03 -0.04 1.87 1.80 3ijxH1 LYS 210 HB3 0.05 0.01 0.08 -0.04 1.79 1.89 3ijxH1 LYS 210 HG2 0.02 0.12 -0.04 -0.04 1.46 1.52 3ijxH1 LYS 210 HG3 0.04 -0.14 -0.06 -0.04 1.46 1.25 3ijxH1 LYS 210 HD2 0.04 -0.01 -0.10 -0.04 1.69 1.58 3ijxH1 LYS 210 HD3 0.02 0.13 -0.26 -0.04 1.68 1.52 3ijxH1 LYS 210 HE2 0.02 -0.00 -0.07 -0.04 2.99 2.90 3ijxH1 LYS 210 HE3 0.01 -0.03 -0.11 -0.04 2.99 2.82 3ijxH1 VAL 211 H 0.02 0.43 0.26 -0.55 8.24 8.39 3ijxH1 VAL 211 HA 0.01 0.20 1.00 -0.75 4.13 4.59 3ijxH1 VAL 211 HB 0.00 -0.00 -0.07 -0.04 2.12 2.00 3ijxH1 VAL 211 HG13 0.01 0.03 -0.23 -0.04 0.97 0.75 3ijxH1 VAL 211 HG23 0.00 -0.00 -0.22 -0.04 0.95 0.69 3ijxH1 GLY 212 H 0.00 0.11 0.16 -0.55 8.43 8.16 3ijxH1 GLY 212 HA2 0.00 0.02 0.41 -0.51 4.01 3.93 3ijxH1 GLY 212 HA3 0.00 0.03 0.46 -0.51 4.01 3.98 3ijxH1 GLY 213 H 0.01 0.03 0.21 -0.55 8.43 8.13 3ijxH1 GLY 213 HA2 -0.01 0.16 0.82 -0.51 4.01 4.48 3ijxH1 GLY 213 HA3 -0.00 0.04 0.36 -0.51 4.01 3.90 3ijxH1 ASN 214 H -0.03 0.09 0.17 -0.55 8.53 8.22 3ijxH1 ASN 214 HA -0.07 0.33 0.80 -0.75 4.76 5.07 3ijxH1 ASN 214 HB2 -0.08 0.08 0.17 -0.04 2.88 3.02 3ijxH1 ASN 214 HB3 -0.12 -0.20 0.05 -0.04 2.79 2.48 3ijxH1 ASN 214 HD21 -0.07 -0.01 -0.00 -0.04 7.03 6.91 3ijxH1 ASN 214 HD22 -0.10 0.03 -0.04 -0.04 7.74 7.59 3ijxH1 LEU 215 H -0.15 0.53 0.22 -0.55 8.37 8.42 3ijxH1 LEU 215 HA 0.03 0.14 0.52 -0.75 4.35 4.29 3ijxH1 LEU 215 HB2 -0.36 -0.07 0.03 -0.04 1.64 1.19 3ijxH1 LEU 215 HB3 -0.32 -0.02 0.16 -0.04 1.64 1.42 3ijxH1 LEU 215 HG 0.15 -0.04 -0.01 -0.04 1.64 1.71 3ijxH1 LEU 215 HD13 -0.01 0.02 -0.08 -0.04 0.93 0.82 3ijxH1 LEU 215 HD23 -0.06 -0.01 -0.06 -0.04 0.89 0.72 3ijxH1 ASP 216 H -0.14 0.22 -0.41 -0.55 8.40 7.52 3ijxH1 ASP 216 HA -0.05 0.14 0.33 -0.75 4.63 4.30 3ijxH1 ASP 216 HB2 -0.11 0.01 0.21 -0.04 2.71 2.78 3ijxH1 ASP 216 HB3 -0.38 0.28 -0.07 -0.04 2.70 2.49 3ijxH1 SER 217 H -0.09 0.27 0.19 -0.55 8.46 8.28 3ijxH1 SER 217 HA -0.13 0.19 0.92 -0.75 4.49 4.71 3ijxH1 SER 217 HB2 -0.06 -0.04 0.04 -0.04 3.95 3.85 3ijxH1 SER 217 HB3 -0.09 0.04 -0.02 -0.04 3.93 3.83 3ijxH1 LYS 218 H -0.18 0.73 0.41 -0.55 8.42 8.83 3ijxH1 LYS 218 HA -0.15 0.14 0.40 -0.75 4.32 3.95 3ijxH1 LYS 218 HB2 -0.19 -0.11 0.25 -0.04 1.87 1.78 3ijxH1 LYS 218 HB3 -0.14 0.20 0.22 -0.04 1.79 2.02 3ijxH1 LYS 218 HG2 -0.21 -0.10 -0.41 -0.04 1.46 0.70 3ijxH1 LYS 218 HG3 -0.23 -0.06 -0.25 -0.04 1.46 0.88 3ijxH1 LYS 218 HD2 -0.14 0.08 -0.08 -0.04 1.69 1.51 3ijxH1 LYS 218 HD3 -0.15 0.08 -0.16 -0.04 1.68 1.41 3ijxH1 LYS 218 HE2 -0.29 -0.12 -0.20 -0.04 2.99 2.34 3ijxH1 LYS 218 HE3 -0.19 -0.07 -0.20 -0.04 2.99 2.50 3ijxH1 GLY 219 H -0.24 0.29 0.25 -0.55 8.43 8.20 3ijxH1 GLY 219 HA2 -0.39 0.15 1.10 -0.51 4.01 4.35 3ijxH1 GLY 219 HA3 -0.26 0.10 0.30 -0.51 4.01 3.64 3ijxH1 TYR 220 H -0.49 0.61 0.32 -0.55 8.29 8.18 3ijxH1 TYR 220 HA -0.32 0.20 0.78 -0.75 4.56 4.47 3ijxH1 TYR 220 HB2 -1.12 -0.06 0.11 -0.04 3.06 1.95 3ijxH1 TYR 220 HB3 -0.58 0.12 -0.01 -0.04 2.98 2.47 3ijxH1 TYR 220 HD2 -0.15 0.07 -0.35 -0.04 7.15 6.68 3ijxH1 TYR 220 HE2 -0.02 -0.02 -0.16 -0.04 6.85 6.61 3ijxH1 GLY 221 H -0.02 0.58 0.29 -0.55 8.43 8.74 3ijxH1 GLY 221 HA2 0.09 0.17 0.82 -0.51 4.01 4.58 3ijxH1 GLY 221 HA3 0.13 0.09 0.20 -0.51 4.01 3.92 3ijxH1 ILE 222 H 0.33 0.20 0.12 -0.55 8.25 8.35 3ijxH1 ILE 222 HA 0.21 0.19 0.95 -0.75 4.18 4.77 3ijxH1 ILE 222 HB 0.15 -0.01 0.12 -0.04 1.89 2.11 3ijxH1 ILE 222 HG12 0.01 -0.01 0.06 -0.04 1.49 1.50 3ijxH1 ILE 222 HG13 0.31 -0.09 -0.05 -0.04 1.21 1.34 3ijxH1 ILE 222 HG23 0.03 0.02 -0.19 -0.04 0.93 0.75 3ijxH1 ILE 222 HD13 -0.05 0.02 -0.05 -0.04 0.88 0.76 3ijxH1 ALA 223 H 0.04 0.47 0.31 -0.55 8.40 8.68 3ijxH1 ALA 223 HA -0.20 0.39 1.10 -0.75 4.34 4.87 3ijxH1 ALA 223 HB3 -0.35 -0.02 -0.07 -0.04 1.41 0.93 3ijxH1 THR 224 H -0.18 0.59 0.29 -0.55 8.28 8.44 3ijxH1 THR 224 HA -0.12 0.18 0.81 -0.75 4.39 4.51 3ijxH1 THR 224 HB -0.09 0.08 0.15 -0.04 4.32 4.42 3ijxH1 THR 224 HG23 -0.07 -0.01 -0.12 -0.04 1.22 0.98 3ijxH1 PRO 225 HA -0.18 0.07 0.46 -0.51 4.44 4.28 3ijxH1 PRO 225 HB2 -0.10 -0.01 0.01 -0.04 2.28 2.14 3ijxH1 PRO 225 HB3 -0.12 0.17 0.11 -0.04 2.02 2.14 3ijxH1 PRO 225 HG2 -0.09 0.06 0.16 -0.04 2.03 2.12 3ijxH1 PRO 225 HG3 -0.12 0.10 0.09 -0.04 2.03 2.06 3ijxH1 PRO 225 HD2 -0.10 0.03 0.26 -0.04 3.68 3.82 3ijxH1 PRO 225 HD3 -0.11 0.17 0.07 -0.04 3.65 3.73 3ijxH1 LYS 226 H -0.15 0.25 0.16 -0.55 8.42 8.13 3ijxH1 LYS 226 HA -0.10 -0.03 0.29 -0.75 4.32 3.73 3ijxH1 LYS 226 HB2 -0.13 0.14 0.00 -0.04 1.87 1.84 3ijxH1 LYS 226 HB3 -0.08 0.02 0.03 -0.04 1.79 1.72 3ijxH1 LYS 226 HG2 -0.06 0.08 -0.05 -0.04 1.46 1.38 3ijxH1 LYS 226 HG3 -0.06 -0.05 -0.07 -0.04 1.46 1.24 3ijxH1 LYS 226 HD2 -0.09 -0.16 -0.29 -0.04 1.69 1.11 3ijxH1 LYS 226 HD3 -0.11 0.05 -0.41 -0.04 1.68 1.17 3ijxH1 LYS 226 HE2 -0.04 0.07 -0.00 -0.04 2.99 2.98 3ijxH1 LYS 226 HE3 -0.04 -0.12 -0.03 -0.04 2.99 2.76 3ijxH1 GLY 227 H -0.06 0.09 0.15 -0.55 8.43 8.07 3ijxH1 GLY 227 HA2 -0.04 -0.01 0.34 -0.51 4.01 3.80 3ijxH1 GLY 227 HA3 -0.04 0.06 0.41 -0.51 4.01 3.93 3ijxH1 SER 228 H -0.07 0.52 -0.42 -0.55 8.46 7.95 3ijxH1 SER 228 HA -0.05 0.09 0.49 -0.75 4.49 4.26 3ijxH1 SER 228 HB2 -0.08 0.08 0.12 -0.04 3.95 4.04 3ijxH1 SER 228 HB3 -0.08 0.12 0.08 -0.04 3.93 4.01 3ijxH1 SER 229 H -0.05 0.14 0.19 -0.55 8.46 8.19 3ijxH1 SER 229 HA -0.02 0.20 0.65 -0.75 4.49 4.56 3ijxH1 SER 229 HB2 -0.01 0.03 0.09 -0.04 3.95 4.01 3ijxH1 SER 229 HB3 -0.03 0.06 0.13 -0.04 3.93 4.05 3ijxH1 LEU 230 H -0.06 0.11 0.04 -0.55 8.37 7.92 3ijxH1 LEU 230 HA -0.01 0.10 0.34 -0.75 4.35 4.03 3ijxH1 LEU 230 HB2 -0.08 0.00 0.07 -0.04 1.64 1.59 3ijxH1 LEU 230 HB3 -0.05 -0.02 -0.10 -0.04 1.64 1.44 3ijxH1 LEU 230 HG -0.14 -0.01 0.06 -0.04 1.64 1.51 3ijxH1 LEU 230 HD13 -0.26 0.03 -0.03 -0.04 0.93 0.63 3ijxH1 LEU 230 HD23 -0.21 0.01 -0.04 -0.04 0.89 0.61 3ijxH1 GLY 231 H -0.04 0.10 -0.56 -0.55 8.43 7.39 3ijxH1 GLY 231 HA2 -0.02 -0.01 0.19 -0.51 4.01 3.67 3ijxH1 GLY 231 HA3 -0.02 0.14 0.12 -0.51 4.01 3.74 3ijxH1 ASN 232 H -0.00 0.29 -0.14 -0.55 8.53 8.13 3ijxH1 ASN 232 HA 0.01 -0.00 0.37 -0.75 4.76 4.38 3ijxH1 ASN 232 HB2 0.00 0.03 0.12 -0.04 2.88 2.99 3ijxH1 ASN 232 HB3 0.01 0.06 0.11 -0.04 2.79 2.92 3ijxH1 ASN 232 HD21 0.01 -0.01 -0.03 -0.04 7.03 6.96 3ijxH1 ASN 232 HD22 0.01 0.04 -0.02 -0.04 7.74 7.72 3ijxH1 ALA 233 H 0.02 0.27 -0.10 -0.55 8.40 8.04 3ijxH1 ALA 233 HA 0.04 0.02 0.38 -0.75 4.34 4.01 3ijxH1 ALA 233 HB3 0.06 0.03 0.11 -0.04 1.41 1.57 3ijxH1 VAL 234 H 0.05 0.68 -0.03 -0.55 8.24 8.38 3ijxH1 VAL 234 HA 0.06 0.01 0.40 -0.75 4.13 3.84 3ijxH1 VAL 234 HB 0.03 0.13 -0.13 -0.04 2.12 2.11 3ijxH1 VAL 234 HG13 0.04 -0.02 -0.27 -0.04 0.97 0.68 3ijxH1 VAL 234 HG23 0.09 -0.01 -0.11 -0.04 0.95 0.87 3ijxH1 ASN 235 H 0.03 0.82 -0.09 -0.55 8.53 8.74 3ijxH1 ASN 235 HA 0.04 -0.11 0.48 -0.75 4.76 4.41 3ijxH1 ASN 235 HB2 0.02 0.14 0.11 -0.04 2.88 3.11 3ijxH1 ASN 235 HB3 0.02 0.12 0.19 -0.04 2.79 3.07 3ijxH1 ASN 235 HD21 0.02 -0.02 -0.01 -0.04 7.03 6.98 3ijxH1 ASN 235 HD22 0.02 0.04 -0.01 -0.04 7.74 7.75 3ijxH1 LEU 236 H 0.02 0.69 0.03 -0.55 8.37 8.56 3ijxH1 LEU 236 HA 0.01 -0.05 0.50 -0.75 4.35 4.05 3ijxH1 LEU 236 HB2 0.02 0.16 0.21 -0.04 1.64 1.99 3ijxH1 LEU 236 HB3 0.01 -0.05 0.02 -0.04 1.64 1.58 3ijxH1 LEU 236 HG 0.01 0.12 0.11 -0.04 1.64 1.84 3ijxH1 LEU 236 HD13 0.02 -0.01 -0.01 -0.04 0.93 0.89 3ijxH1 LEU 236 HD23 0.01 -0.03 0.03 -0.04 0.89 0.86 3ijxH1 ALA 237 H 0.01 0.92 -0.00 -0.55 8.40 8.79 3ijxH1 ALA 237 HA -0.08 -0.03 0.37 -0.75 4.34 3.84 3ijxH1 ALA 237 HB3 -0.01 0.03 0.09 -0.04 1.41 1.48 3ijxH1 VAL 238 H 0.01 0.60 -0.32 -0.55 8.24 7.98 3ijxH1 VAL 238 HA -0.01 -0.06 0.43 -0.75 4.13 3.73 3ijxH1 VAL 238 HB 0.05 0.16 0.21 -0.04 2.12 2.51 3ijxH1 VAL 238 HG13 0.12 0.01 -0.14 -0.04 0.97 0.92 3ijxH1 VAL 238 HG23 0.07 0.01 0.02 -0.04 0.95 1.01 3ijxH1 LEU 239 H 0.01 0.46 0.06 -0.55 8.37 8.35 3ijxH1 LEU 239 HA 0.01 -0.02 0.46 -0.75 4.35 4.04 3ijxH1 LEU 239 HB2 -0.00 0.14 0.24 -0.04 1.64 1.97 3ijxH1 LEU 239 HB3 -0.00 -0.03 -0.00 -0.04 1.64 1.56 3ijxH1 LEU 239 HG 0.01 -0.02 0.03 -0.04 1.64 1.62 3ijxH1 LEU 239 HD13 0.01 -0.01 0.02 -0.04 0.93 0.90 3ijxH1 LEU 239 HD23 0.02 -0.01 0.00 -0.04 0.89 0.85 3ijxH1 LYS 240 H -0.04 0.71 -0.09 -0.55 8.42 8.44 3ijxH1 LYS 240 HA -0.04 -0.01 0.42 -0.75 4.32 3.94 3ijxH1 LYS 240 HB2 -0.07 0.03 0.05 -0.04 1.87 1.84 3ijxH1 LYS 240 HB3 -0.22 0.11 0.15 -0.04 1.79 1.79 3ijxH1 LYS 240 HG2 -0.13 0.01 -0.03 -0.04 1.46 1.27 3ijxH1 LYS 240 HG3 -0.09 -0.05 -0.12 -0.04 1.46 1.16 3ijxH1 LYS 240 HD2 -0.01 -0.02 0.01 -0.04 1.69 1.63 3ijxH1 LYS 240 HD3 0.01 0.02 -0.01 -0.04 1.68 1.66 3ijxH1 LYS 240 HE2 0.05 0.01 -0.01 -0.04 2.99 3.00 3ijxH1 LYS 240 HE3 0.01 -0.03 -0.01 -0.04 2.99 2.93 3ijxH1 LEU 241 H -0.14 0.72 0.01 -0.55 8.37 8.41 3ijxH1 LEU 241 HA -0.10 -0.02 0.41 -0.75 4.35 3.89 3ijxH1 LEU 241 HB2 -0.05 0.14 0.19 -0.04 1.64 1.87 3ijxH1 LEU 241 HB3 -0.04 -0.14 -0.04 -0.04 1.64 1.37 3ijxH1 LEU 241 HG -0.25 0.27 0.06 -0.04 1.64 1.68 3ijxH1 LEU 241 HD13 -0.09 -0.04 -0.08 -0.04 0.93 0.68 3ijxH1 LEU 241 HD23 -0.15 -0.02 -0.02 -0.04 0.89 0.65 3ijxH1 SER 242 H -0.00 0.73 -0.06 -0.55 8.46 8.59 3ijxH1 SER 242 HA 0.04 -0.15 0.41 -0.75 4.49 4.03 3ijxH1 SER 242 HB2 0.05 -0.01 0.13 -0.04 3.95 4.07 3ijxH1 SER 242 HB3 0.02 0.21 0.23 -0.04 3.93 4.35 3ijxH1 GLU 243 H -0.00 0.61 -0.09 -0.55 8.60 8.57 3ijxH1 GLU 243 HA 0.01 0.01 0.50 -0.75 4.29 4.06 3ijxH1 GLU 243 HB2 -0.00 0.14 0.15 -0.04 2.09 2.34 3ijxH1 GLU 243 HB3 0.00 -0.05 0.07 -0.04 1.99 1.98 3ijxH1 GLU 243 HG2 0.00 -0.05 0.05 -0.04 2.34 2.31 3ijxH1 GLU 243 HG3 0.00 0.01 0.06 -0.04 2.34 2.38 3ijxH1 GLN 244 H -0.00 0.48 -0.23 -0.55 8.47 8.17 3ijxH1 GLN 244 HA 0.01 0.09 0.53 -0.75 4.36 4.24 3ijxH1 GLN 244 HB2 -0.00 0.04 0.19 -0.04 2.15 2.34 3ijxH1 GLN 244 HB3 0.02 -0.09 0.19 -0.04 2.02 2.11 3ijxH1 GLN 244 HG2 -0.01 0.24 0.04 -0.04 2.40 2.62 3ijxH1 GLN 244 HG3 0.02 -0.07 -0.01 -0.04 2.39 2.30 3ijxH1 GLN 244 HE21 0.03 -0.01 0.01 -0.04 6.97 6.95 3ijxH1 GLN 244 HE22 0.06 -0.01 0.00 -0.04 7.69 7.70 3ijxH1 GLY 245 H 0.02 0.39 -0.54 -0.55 8.43 7.75 3ijxH1 GLY 245 HA2 0.03 0.03 0.38 -0.51 4.01 3.94 3ijxH1 GLY 245 HA3 0.03 0.16 0.58 -0.51 4.01 4.27 3ijxH1 LEU 246 H 0.03 0.26 -0.54 -0.55 8.37 7.58 3ijxH1 LEU 246 HA 0.05 0.03 0.32 -0.75 4.35 3.99 3ijxH1 LEU 246 HB2 0.03 0.08 0.06 -0.04 1.64 1.77 3ijxH1 LEU 246 HB3 0.01 0.08 0.04 -0.04 1.64 1.73 3ijxH1 LEU 246 HG 0.02 -0.09 -0.11 -0.04 1.64 1.42 3ijxH1 LEU 246 HD13 0.04 0.01 -0.01 -0.04 0.93 0.93 3ijxH1 LEU 246 HD23 -0.02 0.00 -0.10 -0.04 0.89 0.73 3ijxH1 LEU 247 H 0.05 0.26 -0.35 -0.55 8.37 7.78 3ijxH1 LEU 247 HA 0.12 0.06 0.44 -0.75 4.35 4.22 3ijxH1 LEU 247 HB2 0.09 0.05 0.07 -0.04 1.64 1.81 3ijxH1 LEU 247 HB3 0.18 0.05 0.03 -0.04 1.64 1.87 3ijxH1 LEU 247 HG 0.06 -0.04 -0.17 -0.04 1.64 1.44 3ijxH1 LEU 247 HD13 0.17 0.14 0.13 -0.04 0.93 1.33 3ijxH1 LEU 247 HD23 0.09 -0.02 -0.04 -0.04 0.89 0.88 3ijxH1 ASP 248 H 0.08 0.30 -0.09 -0.55 8.40 8.15 3ijxH1 ASP 248 HA 0.09 0.06 0.63 -0.75 4.63 4.65 3ijxH1 LYS 249 H 0.08 0.52 0.00 -0.55 8.42 8.47 3ijxH1 LYS 249 HA 0.09 0.03 0.42 -0.75 4.32 4.11 3ijxH1 LYS 249 HB2 0.06 0.05 0.06 -0.04 1.87 2.00 3ijxH1 LYS 249 HB3 0.08 0.08 0.10 -0.04 1.79 2.01 3ijxH1 LYS 249 HG2 0.07 -0.02 -0.19 -0.04 1.46 1.28 3ijxH1 LYS 249 HG3 0.05 -0.02 0.04 -0.04 1.46 1.48 3ijxH1 LYS 249 HD2 0.05 -0.00 -0.02 -0.04 1.69 1.67 3ijxH1 LYS 249 HD3 0.04 0.00 -0.02 -0.04 1.68 1.65 3ijxH1 LYS 249 HE2 0.03 -0.01 -0.00 -0.04 2.99 2.97 3ijxH1 LYS 249 HE3 0.04 0.02 -0.05 -0.04 2.99 2.96 3ijxH1 LEU 250 H 0.17 0.37 -0.44 -0.55 8.37 7.93 3ijxH1 LEU 250 HA 0.27 0.05 0.38 -0.75 4.35 4.29 3ijxH1 LEU 250 HB2 0.12 0.34 0.20 -0.04 1.64 2.26 3ijxH1 LEU 250 HB3 0.27 -0.03 -0.02 -0.04 1.64 1.81 3ijxH1 LEU 250 HG 0.03 -0.06 0.05 -0.04 1.64 1.62 3ijxH1 LEU 250 HD13 0.20 -0.00 -0.01 -0.04 0.93 1.08 3ijxH1 LEU 250 HD23 -0.12 0.00 -0.08 -0.04 0.89 0.66 3ijxH1 LYS 251 H 0.35 0.43 -0.12 -0.55 8.42 8.53 3ijxH1 LYS 251 HA 0.42 -0.01 0.60 -0.75 4.32 4.57 3ijxH1 LYS 251 HB2 -0.01 0.08 0.20 -0.04 1.87 2.10 3ijxH1 LYS 251 HB3 0.07 0.14 0.16 -0.04 1.79 2.12 3ijxH1 LYS 251 HG2 -0.22 0.02 -0.07 -0.04 1.46 1.14 3ijxH1 LYS 251 HG3 -0.71 -0.07 0.08 -0.04 1.46 0.72 3ijxH1 LYS 251 HD2 -0.65 -0.03 0.05 -0.04 1.69 1.02 3ijxH1 LYS 251 HD3 -0.28 0.03 0.05 -0.04 1.68 1.44 3ijxH1 LYS 251 HE2 -0.69 0.03 0.00 -0.04 2.99 2.29 3ijxH1 LYS 251 HE3 -1.57 -0.04 0.02 -0.04 2.99 1.36 3ijxH1 ASN 252 H 0.20 0.58 -0.15 -0.55 8.53 8.61 3ijxH1 ASN 252 HA 0.28 -0.04 0.46 -0.75 4.76 4.71 3ijxH1 ASN 252 HB2 0.13 0.18 0.19 -0.04 2.88 3.34 3ijxH1 ASN 252 HB3 0.14 -0.03 0.05 -0.04 2.79 2.91 3ijxH1 ASN 252 HD21 0.09 -0.03 -0.05 -0.04 7.03 7.00 3ijxH1 ASN 252 HD22 0.09 -0.01 -0.04 -0.04 7.74 7.74 3ijxH1 LYS 253 H 0.14 0.48 -0.18 -0.55 8.42 8.31 3ijxH1 LYS 253 HA -0.12 0.01 0.34 -0.75 4.32 3.79 3ijxH1 LYS 253 HB2 -0.07 0.04 0.13 -0.04 1.87 1.93 3ijxH1 LYS 253 HB3 -0.07 0.11 0.16 -0.04 1.79 1.95 3ijxH1 LYS 253 HG2 -1.52 -0.02 -0.19 -0.04 1.46 -0.31 3ijxH1 LYS 253 HG3 -0.47 -0.00 0.03 -0.04 1.46 0.97 3ijxH1 LYS 253 HD2 -0.10 0.01 -0.01 -0.04 1.69 1.55 3ijxH1 LYS 253 HD3 0.01 -0.02 -0.02 -0.04 1.68 1.61 3ijxH1 LYS 253 HE2 -0.71 -0.02 -0.05 -0.04 2.99 2.17 3ijxH1 LYS 253 HE3 -0.23 0.02 -0.02 -0.04 2.99 2.71 3ijxH1 TRP 254 H 0.43 0.32 -0.25 -0.55 7.97 7.92 3ijxH1 TRP 254 HA -0.00 0.18 0.52 -0.75 4.62 4.56 3ijxH1 TRP 254 HB2 0.27 0.03 0.10 -0.04 3.23 3.59 3ijxH1 TRP 254 HB3 -0.31 -0.07 0.10 -0.04 3.23 2.92 3ijxH1 TRP 254 HD1 0.29 0.26 0.06 -0.04 7.22 7.79 3ijxH1 TRP 254 HE1 0.05 0.01 -0.09 -0.04 10.20 10.13 3ijxH1 TRP 254 HE3 -0.10 0.03 0.03 -0.04 7.59 7.51 3ijxH1 TRP 254 HZ2 0.01 0.03 -0.02 -0.04 7.44 7.42 3ijxH1 TRP 254 HZ3 -0.03 0.01 -0.07 -0.04 7.13 7.00 3ijxH1 TRP 254 HH2 -0.01 0.01 -0.04 -0.04 7.19 7.11 3ijxH1 TRP 255 H 0.42 0.51 0.01 -0.55 7.97 8.36 3ijxH1 TRP 255 HA 0.04 0.19 1.00 -0.75 4.62 5.10 3ijxH1 TRP 255 HB2 -0.44 0.18 0.15 -0.04 3.23 3.08 3ijxH1 TRP 255 HB3 -1.25 -0.01 -0.03 -0.04 3.23 1.90 3ijxH1 TRP 255 HD1 -0.12 0.02 -0.14 -0.04 7.22 6.94 3ijxH1 TRP 255 HE1 0.02 0.62 0.19 -0.04 10.20 10.99 3ijxH1 TRP 255 HE3 0.02 0.11 0.06 -0.04 7.59 7.74 3ijxH1 TRP 255 HZ2 -0.29 -0.10 -0.13 -0.04 7.44 6.88 3ijxH1 TRP 255 HZ3 -0.38 -0.03 -0.05 -0.04 7.13 6.63 3ijxH1 TRP 255 HH2 -0.87 -0.11 -0.10 -0.04 7.19 6.07 3ijxH1 TYR 256 H 0.15 0.37 0.20 -0.55 8.29 8.45 3ijxH1 TYR 256 HA 0.12 0.19 0.63 -0.75 4.56 4.75 3ijxH1 TYR 256 HB2 0.11 -0.01 0.16 -0.04 3.06 3.29 3ijxH1 TYR 256 HB3 0.08 0.03 0.01 -0.04 2.98 3.06 3ijxH1 TYR 256 HD2 0.12 0.04 -0.08 -0.04 7.15 7.18 3ijxH1 TYR 256 HE2 0.08 0.01 -0.07 -0.04 6.85 6.83 3ijxH1 ASP 257 H 0.13 0.61 0.21 -0.55 8.40 8.80 3ijxH1 ASP 257 HA 0.05 0.02 0.47 -0.75 4.63 4.42 3ijxH1 ASP 257 HB2 -0.06 0.16 0.16 -0.04 2.71 2.94 3ijxH1 ASP 257 HB3 -0.06 0.00 0.02 -0.04 2.70 2.62 3ijxH1 LYS 258 H 0.04 -0.00 -0.73 -0.55 8.42 7.17 3ijxH1 LYS 258 HA -0.03 0.09 0.37 -0.75 4.32 4.00 3ijxH1 LYS 258 HB2 0.02 0.03 -0.27 -0.04 1.87 1.61 3ijxH1 LYS 258 HB3 0.01 -0.03 -0.06 -0.04 1.79 1.66 3ijxH1 LYS 258 HG2 -0.09 -0.03 -0.03 -0.04 1.46 1.26 3ijxH1 LYS 258 HG3 -0.18 0.22 0.01 -0.04 1.46 1.48 3ijxH1 LYS 258 HD2 0.19 -0.02 0.05 -0.04 1.69 1.87 3ijxH1 LYS 258 HD3 0.14 0.00 -0.01 -0.04 1.68 1.77 3ijxH1 LYS 258 HE2 -0.18 0.01 -0.02 -0.04 2.99 2.75 3ijxH1 LYS 258 HE3 0.33 -0.10 -0.02 -0.04 2.99 3.15 3ijxH1 GLY 259 H 0.07 0.20 -0.28 -0.55 8.43 7.88 3ijxH1 GLY 259 HA2 0.01 0.06 0.41 -0.51 4.01 3.98 3ijxH1 GLY 259 HA3 0.06 -0.02 0.34 -0.51 4.01 3.89 3ijxH1 GLU 260 H -0.02 0.22 0.32 -0.55 8.60 8.57 3ijxH1 GLU 260 HA -0.01 0.21 0.94 -0.75 4.29 4.68 3ijxH1 GLU 260 HB2 -0.04 0.02 0.07 -0.04 2.09 2.10 3ijxH1 GLU 260 HB3 -0.02 -0.11 0.14 -0.04 1.99 1.96 3ijxH1 GLU 260 HG2 -0.02 0.04 0.04 -0.04 2.34 2.37 3ijxH1 GLU 260 HG3 -0.04 0.23 -0.09 -0.04 2.34 2.41 3ijxH1 CYS 261 H 0.00 0.07 0.05 -0.55 8.50 8.08 3ijxH1 CYS 261 HA 0.00 0.24 0.67 -0.75 4.58 4.74 3ijxH1 CYS 261 HB2 0.01 0.03 0.13 -0.04 2.97 3.11 3ijxH1 CYS 261 HB3 0.01 0.04 0.08 -0.04 2.97 3.05