============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 32 rings ring int. center anis. iso. TRP 13 1.040 24.171 42.967 52.097 -99.200 -91.000 TRP6 13 1.020 23.722 45.186 52.778 -99.200 -91.000 PHE 24 1.000 27.984 48.316 50.483 -99.200 -91.000 PHE 25 1.000 27.415 49.651 55.014 -99.200 -91.000 PHE 36 1.000 26.674 60.566 36.938 -99.200 -91.000 TRP 38 1.040 17.714 56.423 36.586 -99.200 -91.000 TRP6 38 1.020 19.363 55.592 35.100 -99.200 -91.000 PHE 60 1.000 18.305 63.541 45.562 -99.200 -91.000 HIS 62 0.900 10.294 61.568 41.322 -99.200 -91.000 HIS 71 0.900 4.811 71.405 30.875 -99.200 -91.000 TYR 82 0.840 18.006 68.284 48.558 -99.200 -91.000 HIS 91 0.900 26.771 64.600 33.162 -99.200 -91.000 HIS 97 0.900 10.274 50.259 31.772 -99.200 -91.000 TYR 98 0.840 13.059 50.462 23.868 -99.200 -91.000 TRP 118 1.040 1.456 59.692 36.351 -99.200 -91.000 TRP6 118 1.020 2.312 61.403 37.744 -99.200 -91.000 HIS 121 0.900 -0.129 65.252 32.498 -99.200 -91.000 TRP 126 1.040 -1.034 57.183 20.437 -99.200 -91.000 TRP6 126 1.020 -3.288 56.553 20.766 -99.200 -91.000 PHE 127 1.000 -4.905 61.820 22.096 -99.200 -91.000 HIS 129 0.900 5.708 63.653 18.910 -99.200 -91.000 TYR 155 0.840 10.767 71.067 23.976 -99.200 -91.000 HIS 159 0.900 11.118 74.676 26.870 -99.200 -91.000 TRP 167 1.040 21.000 74.442 31.260 -99.200 -91.000 TRP6 167 1.020 19.171 73.535 30.074 -99.200 -91.000 HIS 176 0.900 23.408 63.132 29.578 -99.200 -91.000 TRP 178 1.040 21.114 57.951 28.304 -99.200 -91.000 TRP6 178 1.020 22.574 57.339 30.066 -99.200 -91.000 TYR 180 0.840 15.854 49.563 31.360 -99.200 -91.000 HIS 183 0.900 15.918 44.231 23.792 -99.200 -91.000 TYR 204 0.840 11.051 68.331 21.075 -99.200 -91.000 HIS 206 0.900 20.077 64.814 16.003 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1i6pA1 LYS 2 HA -0.01 -0.11 0.22 -0.75 4.32 3.66 1i6pA1 LYS 2 HB2 -0.02 -0.00 -0.01 -0.04 1.87 1.80 1i6pA1 LYS 2 HB3 -0.02 -0.02 -0.04 -0.04 1.79 1.67 1i6pA1 LYS 2 HG2 -0.02 -0.02 0.02 -0.04 1.46 1.41 1i6pA1 LYS 2 HG3 -0.02 0.01 0.03 -0.04 1.46 1.44 1i6pA1 LYS 2 HD2 -0.03 0.00 -0.02 -0.04 1.69 1.60 1i6pA1 LYS 2 HD3 -0.03 -0.01 -0.04 -0.04 1.68 1.56 1i6pA1 LYS 2 HE2 -0.02 -0.00 -0.01 -0.04 2.99 2.92 1i6pA1 LYS 2 HE3 -0.02 0.01 -0.00 -0.04 2.99 2.93 1i6pA1 ASP 3 H -0.01 0.03 0.12 -0.55 8.40 7.99 1i6pA1 ASP 3 HA -0.01 0.30 0.89 -0.75 4.63 5.06 1i6pA1 ASP 3 HB2 -0.01 -0.05 0.18 -0.04 2.71 2.79 1i6pA1 ASP 3 HB3 -0.01 0.14 0.00 -0.04 2.70 2.79 1i6pA1 ILE 4 H -0.01 0.21 0.17 -0.55 8.25 8.07 1i6pA1 ILE 4 HA -0.01 0.13 0.42 -0.75 4.18 3.97 1i6pA1 ILE 4 HB -0.01 -0.02 0.18 -0.04 1.89 2.00 1i6pA1 ILE 4 HG12 -0.01 0.00 0.10 -0.04 1.49 1.54 1i6pA1 ILE 4 HG13 -0.01 0.05 0.06 -0.04 1.21 1.27 1i6pA1 ILE 4 HG23 -0.01 0.02 -0.12 -0.04 0.93 0.78 1i6pA1 ILE 4 HD13 -0.02 0.02 0.02 -0.04 0.88 0.86 1i6pA1 ASP 5 H -0.01 0.14 -0.03 -0.55 8.40 7.95 1i6pA1 ASP 5 HA -0.00 0.09 0.40 -0.75 4.63 4.36 1i6pA1 ASP 5 HB2 -0.00 -0.01 0.05 -0.04 2.71 2.71 1i6pA1 ASP 5 HB3 0.00 0.06 0.03 -0.04 2.70 2.75 1i6pA1 THR 6 H -0.01 0.10 -0.44 -0.55 8.28 7.38 1i6pA1 THR 6 HA -0.00 0.07 0.44 -0.75 4.39 4.14 1i6pA1 THR 6 HB -0.01 0.15 0.12 -0.04 4.32 4.54 1i6pA1 THR 6 HG23 -0.01 0.02 -0.04 -0.04 1.22 1.15 1i6pA1 LEU 7 H -0.01 0.36 -0.15 -0.55 8.37 8.02 1i6pA1 LEU 7 HA -0.03 0.08 0.49 -0.75 4.35 4.14 1i6pA1 LEU 7 HB2 -0.02 0.07 0.15 -0.04 1.64 1.80 1i6pA1 LEU 7 HB3 -0.04 -0.01 0.02 -0.04 1.64 1.58 1i6pA1 LEU 7 HG -0.02 0.16 0.00 -0.04 1.64 1.74 1i6pA1 LEU 7 HD13 -0.03 -0.01 -0.04 -0.04 0.93 0.81 1i6pA1 LEU 7 HD23 -0.04 -0.01 -0.08 -0.04 0.89 0.72 1i6pA1 ILE 8 H -0.00 0.42 -0.03 -0.55 8.25 8.09 1i6pA1 ILE 8 HA 0.02 0.07 0.45 -0.75 4.18 3.96 1i6pA1 ILE 8 HB 0.01 0.05 0.15 -0.04 1.89 2.05 1i6pA1 ILE 8 HG12 -0.00 0.04 0.05 -0.04 1.49 1.54 1i6pA1 ILE 8 HG13 0.00 -0.02 0.00 -0.04 1.21 1.15 1i6pA1 ILE 8 HG23 0.02 0.00 -0.11 -0.04 0.93 0.80 1i6pA1 ILE 8 HD13 0.01 0.00 0.00 -0.04 0.88 0.86 1i6pA1 SER 9 H 0.01 0.52 -0.12 -0.55 8.46 8.33 1i6pA1 SER 9 HA 0.03 0.04 0.45 -0.75 4.49 4.25 1i6pA1 SER 9 HB2 0.01 0.05 0.13 -0.04 3.95 4.10 1i6pA1 SER 9 HB3 0.01 0.04 0.14 -0.04 3.93 4.08 1i6pA1 ASN 10 H 0.01 0.58 -0.13 -0.55 8.53 8.45 1i6pA1 ASN 10 HA 0.05 0.01 0.43 -0.75 4.76 4.49 1i6pA1 ASN 10 HB2 -0.01 0.08 0.17 -0.04 2.88 3.07 1i6pA1 ASN 10 HB3 0.00 -0.04 0.03 -0.04 2.79 2.74 1i6pA1 ASN 10 HD21 0.00 -0.03 0.02 -0.04 7.03 6.98 1i6pA1 ASN 10 HD22 0.02 -0.06 0.00 -0.04 7.74 7.66 1i6pA1 ASN 11 H 0.04 0.46 -0.32 -0.55 8.53 8.17 1i6pA1 ASN 11 HA 0.19 0.02 0.45 -0.75 4.76 4.67 1i6pA1 ASN 11 HB2 0.02 0.02 0.12 -0.04 2.88 3.00 1i6pA1 ASN 11 HB3 0.07 0.12 0.21 -0.04 2.79 3.14 1i6pA1 ASN 11 HD21 0.32 -0.01 -0.02 -0.04 7.03 7.28 1i6pA1 ASN 11 HD22 0.09 -0.00 0.03 -0.04 7.74 7.82 1i6pA1 ALA 12 H 0.08 0.52 -0.10 -0.55 8.40 8.35 1i6pA1 ALA 12 HA 0.08 0.01 0.43 -0.75 4.34 4.11 1i6pA1 ALA 12 HB3 0.04 0.03 0.13 -0.04 1.41 1.57 1i6pA1 LEU 13 H 0.08 0.52 -0.15 -0.55 8.37 8.28 1i6pA1 LEU 13 HA 0.03 0.02 0.46 -0.75 4.35 4.10 1i6pA1 LEU 13 HB2 0.07 0.08 0.13 -0.04 1.64 1.88 1i6pA1 LEU 13 HB3 0.05 -0.04 0.03 -0.04 1.64 1.64 1i6pA1 LEU 13 HG 0.04 0.14 0.07 -0.04 1.64 1.85 1i6pA1 LEU 13 HD13 0.02 -0.02 -0.04 -0.04 0.93 0.86 1i6pA1 LEU 13 HD23 0.02 -0.01 -0.01 -0.04 0.89 0.84 1i6pA1 TRP 14 H 0.27 0.61 -0.15 -0.55 7.97 8.15 1i6pA1 TRP 14 HA -0.04 -0.01 0.41 -0.75 4.62 4.23 1i6pA1 TRP 14 HB2 -0.04 0.01 0.12 -0.04 3.23 3.28 1i6pA1 TRP 14 HB3 -0.02 0.09 0.25 -0.04 3.23 3.50 1i6pA1 TRP 14 HD1 -0.11 -0.01 -0.00 -0.04 7.22 7.06 1i6pA1 TRP 14 HE1 -0.30 0.00 -0.04 -0.04 10.20 9.81 1i6pA1 TRP 14 HE3 0.02 0.11 0.03 -0.04 7.59 7.71 1i6pA1 TRP 14 HZ2 -0.62 0.00 -0.04 -0.04 7.44 6.74 1i6pA1 TRP 14 HZ3 0.15 -0.02 -0.02 -0.04 7.13 7.20 1i6pA1 TRP 14 HH2 0.26 -0.01 -0.04 -0.04 7.19 7.37 1i6pA1 SER 15 H 0.17 0.64 -0.11 -0.55 8.46 8.61 1i6pA1 SER 15 HA -0.66 -0.00 0.38 -0.75 4.49 3.46 1i6pA1 SER 15 HB2 0.08 0.00 0.12 -0.04 3.95 4.11 1i6pA1 SER 15 HB3 0.01 0.13 0.16 -0.04 3.93 4.20 1i6pA1 LYS 16 H -0.05 0.41 -0.20 -0.55 8.42 8.02 1i6pA1 LYS 16 HA -0.07 0.02 0.45 -0.75 4.32 3.96 1i6pA1 LYS 16 HB2 -0.02 0.11 0.19 -0.04 1.87 2.10 1i6pA1 LYS 16 HB3 -0.03 -0.04 -0.02 -0.04 1.79 1.66 1i6pA1 LYS 16 HG2 -0.01 -0.04 0.02 -0.04 1.46 1.39 1i6pA1 LYS 16 HG3 -0.03 -0.04 0.05 -0.04 1.46 1.40 1i6pA1 LYS 16 HD2 -0.03 -0.13 -0.00 -0.04 1.69 1.49 1i6pA1 LYS 16 HD3 0.00 0.63 0.18 -0.04 1.68 2.45 1i6pA1 LYS 16 HE2 -0.00 -0.04 -0.01 -0.04 2.99 2.90 1i6pA1 LYS 16 HE3 -0.01 -0.04 0.00 -0.04 2.99 2.90 1i6pA1 MET 17 H -0.09 0.60 -0.09 -0.55 8.47 8.34 1i6pA1 MET 17 HA -0.07 -0.01 0.35 -0.75 4.52 4.04 1i6pA1 MET 17 HB2 -0.10 0.13 0.12 -0.04 2.15 2.26 1i6pA1 MET 17 HB3 -0.06 -0.05 -0.02 -0.04 2.03 1.86 1i6pA1 MET 17 HG2 -0.02 -0.07 0.03 -0.04 2.63 2.53 1i6pA1 MET 17 HG3 -0.01 0.26 0.10 -0.04 2.56 2.86 1i6pA1 MET 17 HE3 0.08 -0.01 -0.20 -0.04 2.10 1.93 1i6pA1 LEU 18 H -0.33 0.43 -0.42 -0.55 8.37 7.50 1i6pA1 LEU 18 HA -0.24 -0.02 0.32 -0.75 4.35 3.66 1i6pA1 LEU 18 HB2 -0.37 0.24 0.09 -0.04 1.64 1.56 1i6pA1 LEU 18 HB3 -0.30 -0.03 -0.04 -0.04 1.64 1.24 1i6pA1 LEU 18 HG -1.21 0.26 0.02 -0.04 1.64 0.67 1i6pA1 LEU 18 HD13 -1.47 -0.03 -0.02 -0.04 0.93 -0.64 1i6pA1 LEU 18 HD23 -0.57 -0.02 -0.01 -0.04 0.89 0.24 1i6pA1 VAL 19 H -0.11 0.45 -0.28 -0.55 8.24 7.75 1i6pA1 VAL 19 HA -0.02 0.00 0.41 -0.75 4.13 3.77 1i6pA1 VAL 19 HB -0.05 0.15 0.15 -0.04 2.12 2.34 1i6pA1 VAL 19 HG13 -0.02 -0.02 -0.07 -0.04 0.97 0.82 1i6pA1 VAL 19 HG23 -0.04 0.02 0.10 -0.04 0.95 0.99 1i6pA1 GLU 20 H -0.06 0.31 -0.26 -0.55 8.60 8.04 1i6pA1 GLU 20 HA -0.02 0.16 0.84 -0.75 4.29 4.51 1i6pA1 GLU 20 HB2 -0.03 0.04 0.12 -0.04 2.09 2.18 1i6pA1 GLU 20 HB3 -0.02 -0.02 0.19 -0.04 1.99 2.10 1i6pA1 GLU 20 HG2 -0.02 0.01 -0.06 -0.04 2.34 2.24 1i6pA1 GLU 20 HG3 -0.03 -0.08 -0.20 -0.04 2.34 2.00 1i6pA1 GLU 21 H -0.05 0.06 -0.37 -0.55 8.60 7.69 1i6pA1 GLU 21 HA -0.03 0.09 0.66 -0.75 4.29 4.26 1i6pA1 GLU 21 HB2 -0.05 0.08 -0.17 -0.04 2.09 1.91 1i6pA1 GLU 21 HB3 -0.09 0.01 -0.06 -0.04 1.99 1.80 1i6pA1 GLU 21 HG2 -0.04 -0.03 -0.09 -0.04 2.34 2.14 1i6pA1 GLU 21 HG3 -0.02 -0.02 0.08 -0.04 2.34 2.34 1i6pA1 ASP 22 H -0.06 0.51 0.06 -0.55 8.40 8.37 1i6pA1 ASP 22 HA -0.00 0.05 0.49 -0.75 4.63 4.42 1i6pA1 ASP 22 HB2 -0.01 0.19 -0.02 -0.04 2.71 2.82 1i6pA1 ASP 22 HB3 -0.09 -0.02 0.07 -0.04 2.70 2.62 1i6pA1 PRO 23 HA 0.02 0.08 0.48 -0.51 4.44 4.52 1i6pA1 PRO 23 HB2 0.02 -0.03 0.07 -0.04 2.28 2.30 1i6pA1 PRO 23 HB3 0.00 0.29 0.29 -0.04 2.02 2.56 1i6pA1 PRO 23 HG2 0.01 -0.07 0.08 -0.04 2.03 2.01 1i6pA1 PRO 23 HG3 0.00 0.07 0.09 -0.04 2.03 2.15 1i6pA1 PRO 23 HD2 -0.00 0.10 0.08 -0.04 3.68 3.82 1i6pA1 PRO 23 HD3 -0.01 0.17 0.09 -0.04 3.65 3.86 1i6pA1 GLY 24 H 0.03 0.14 -0.27 -0.55 8.43 7.78 1i6pA1 GLY 24 HA2 0.05 0.14 0.62 -0.51 4.01 4.31 1i6pA1 GLY 24 HA3 0.02 0.05 0.31 -0.51 4.01 3.89 1i6pA1 PHE 25 H 0.09 0.53 -0.38 -0.55 8.34 8.03 1i6pA1 PHE 25 HA -0.16 0.04 0.35 -0.75 4.62 4.09 1i6pA1 PHE 25 HB2 -0.28 0.19 0.18 -0.04 3.15 3.19 1i6pA1 PHE 25 HB3 -0.66 -0.03 0.08 -0.04 3.06 2.41 1i6pA1 PHE 25 HD2 -1.45 -0.00 -0.05 -0.04 7.28 5.74 1i6pA1 PHE 25 HE2 -0.00 -0.01 -0.01 -0.04 7.38 7.31 1i6pA1 PHE 25 HZ 0.12 -0.03 -0.00 -0.04 7.32 7.37 1i6pA1 PHE 26 H 0.13 0.20 -0.22 -0.55 8.34 7.89 1i6pA1 PHE 26 HA -0.16 0.16 0.75 -0.75 4.62 4.61 1i6pA1 PHE 26 HB2 0.03 0.06 -0.00 -0.04 3.15 3.20 1i6pA1 PHE 26 HB3 0.02 -0.02 0.11 -0.04 3.06 3.13 1i6pA1 PHE 26 HD2 0.09 0.03 -0.01 -0.04 7.28 7.36 1i6pA1 PHE 26 HE2 0.14 0.02 -0.02 -0.04 7.38 7.49 1i6pA1 PHE 26 HZ -0.24 0.00 -0.03 -0.04 7.32 7.01 1i6pA1 GLU 27 H 0.03 0.40 -0.37 -0.55 8.60 8.10 1i6pA1 GLU 27 HA 0.05 0.02 0.34 -0.75 4.29 3.95 1i6pA1 GLU 27 HB2 -0.01 0.15 0.16 -0.04 2.09 2.35 1i6pA1 GLU 27 HB3 0.01 -0.00 0.01 -0.04 1.99 1.97 1i6pA1 GLU 27 HG2 0.05 -0.11 0.16 -0.04 2.34 2.40 1i6pA1 GLU 27 HG3 0.02 -0.02 0.09 -0.04 2.34 2.39 1i6pA1 LYS 28 H -0.06 0.20 -0.19 -0.55 8.42 7.82 1i6pA1 LYS 28 HA -0.01 0.05 0.39 -0.75 4.32 4.00 1i6pA1 LYS 28 HB2 -0.11 0.00 0.10 -0.04 1.87 1.82 1i6pA1 LYS 28 HB3 -0.04 0.10 -0.04 -0.04 1.79 1.77 1i6pA1 LYS 28 HG2 -0.05 -0.05 0.03 -0.04 1.46 1.35 1i6pA1 LYS 28 HG3 -0.05 0.00 0.02 -0.04 1.46 1.39 1i6pA1 LYS 28 HD2 -0.01 0.05 -0.00 -0.04 1.69 1.69 1i6pA1 LYS 28 HD3 -0.01 -0.00 0.00 -0.04 1.68 1.63 1i6pA1 LYS 28 HE2 -0.01 -0.03 -0.02 -0.04 2.99 2.89 1i6pA1 LYS 28 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.93 1i6pA1 LEU 29 H -0.04 0.03 -0.21 -0.55 8.37 7.60 1i6pA1 LEU 29 HA 0.03 0.08 0.33 -0.75 4.35 4.03 1i6pA1 LEU 29 HB2 0.14 0.03 0.13 -0.04 1.64 1.90 1i6pA1 LEU 29 HB3 0.10 -0.04 -0.02 -0.04 1.64 1.63 1i6pA1 LEU 29 HG -0.13 0.03 0.08 -0.04 1.64 1.58 1i6pA1 LEU 29 HD13 0.17 -0.03 -0.00 -0.04 0.93 1.02 1i6pA1 LEU 29 HD23 0.01 -0.01 -0.15 -0.04 0.89 0.69 1i6pA1 ALA 30 H 0.07 0.77 -0.06 -0.55 8.40 8.63 1i6pA1 ALA 30 HA 0.04 -0.08 0.31 -0.75 4.34 3.85 1i6pA1 ALA 30 HB3 0.04 -0.01 0.05 -0.04 1.41 1.45 1i6pA1 GLN 31 H 0.02 0.39 -0.44 -0.55 8.47 7.89 1i6pA1 GLN 31 HA 0.02 -0.07 0.59 -0.75 4.36 4.14 1i6pA1 GLN 31 HB2 0.01 0.15 0.17 -0.04 2.15 2.45 1i6pA1 GLN 31 HB3 0.01 -0.06 -0.04 -0.04 2.02 1.89 1i6pA1 GLN 31 HG2 0.01 -0.08 -0.02 -0.04 2.40 2.28 1i6pA1 GLN 31 HG3 0.02 0.18 0.06 -0.04 2.39 2.60 1i6pA1 GLN 31 HE21 0.01 -0.08 -0.07 -0.04 6.97 6.79 1i6pA1 GLN 31 HE22 0.01 0.08 -0.13 -0.04 7.69 7.61 1i6pA1 ALA 32 H 0.02 0.06 0.17 -0.55 8.40 8.11 1i6pA1 ALA 32 HA 0.03 0.07 0.34 -0.75 4.34 4.02 1i6pA1 ALA 32 HB3 0.01 -0.02 0.15 -0.04 1.41 1.51 1i6pA1 GLN 33 H 0.03 0.35 0.35 -0.55 8.47 8.65 1i6pA1 GLN 33 HA 0.01 0.07 0.94 -0.75 4.36 4.63 1i6pA1 GLN 33 HB2 0.02 0.02 0.15 -0.04 2.15 2.30 1i6pA1 GLN 33 HB3 0.02 -0.03 -0.01 -0.04 2.02 1.96 1i6pA1 GLN 33 HG2 0.01 -0.07 -0.15 -0.04 2.40 2.15 1i6pA1 GLN 33 HG3 0.01 0.34 -0.20 -0.04 2.39 2.50 1i6pA1 GLN 33 HE21 0.01 -0.09 -0.02 -0.04 6.97 6.82 1i6pA1 GLN 33 HE22 0.02 0.03 -0.03 -0.04 7.69 7.66 1i6pA1 LYS 34 H -0.00 0.12 0.08 -0.55 8.42 8.06 1i6pA1 LYS 34 HA 0.00 0.02 0.45 -0.75 4.32 4.04 1i6pA1 LYS 34 HB2 -0.04 -0.01 0.10 -0.04 1.87 1.88 1i6pA1 LYS 34 HB3 -0.07 0.13 0.07 -0.04 1.79 1.88 1i6pA1 LYS 34 HG2 -0.05 -0.07 0.01 -0.04 1.46 1.30 1i6pA1 LYS 34 HG3 -0.03 -0.05 0.03 -0.04 1.46 1.37 1i6pA1 LYS 34 HD2 -0.07 0.01 0.05 -0.04 1.69 1.64 1i6pA1 LYS 34 HD3 -0.12 0.08 0.11 -0.04 1.68 1.71 1i6pA1 LYS 34 HE2 -0.08 -0.09 -0.02 -0.04 2.99 2.76 1i6pA1 LYS 34 HE3 -0.05 -0.06 0.01 -0.04 2.99 2.85 1i6pA1 PRO 35 HA 0.10 0.09 0.49 -0.51 4.44 4.61 1i6pA1 PRO 35 HB2 0.14 -0.06 -0.13 -0.04 2.28 2.19 1i6pA1 PRO 35 HB3 0.20 -0.11 -0.58 -0.04 2.02 1.49 1i6pA1 PRO 35 HG2 0.25 -0.10 -0.13 -0.04 2.03 2.00 1i6pA1 PRO 35 HG3 0.15 0.26 -0.07 -0.04 2.03 2.33 1i6pA1 PRO 35 HD2 -0.04 0.02 0.15 -0.04 3.68 3.76 1i6pA1 PRO 35 HD3 0.04 0.12 0.23 -0.04 3.65 4.00 1i6pA1 ARG 36 H 0.15 0.27 0.31 -0.55 8.46 8.63 1i6pA1 ARG 36 HA -0.11 0.26 0.85 -0.75 4.34 4.58 1i6pA1 ARG 36 HB2 -0.10 0.00 0.18 -0.04 1.90 1.94 1i6pA1 ARG 36 HB3 -0.53 -0.10 0.12 -0.04 1.80 1.25 1i6pA1 ARG 36 HG2 -0.10 0.02 0.07 -0.04 1.67 1.63 1i6pA1 ARG 36 HG3 -0.03 0.15 -0.06 -0.04 1.67 1.69 1i6pA1 ARG 36 HD2 -0.00 0.01 0.02 -0.04 3.22 3.20 1i6pA1 ARG 36 HD3 0.05 0.00 0.03 -0.04 3.22 3.26 1i6pA1 PHE 37 H 0.30 0.30 0.23 -0.55 8.34 8.62 1i6pA1 PHE 37 HA 0.15 0.34 1.20 -0.75 4.62 5.56 1i6pA1 PHE 37 HB2 0.17 -0.05 0.05 -0.04 3.15 3.28 1i6pA1 PHE 37 HB3 0.17 -0.01 -0.06 -0.04 3.06 3.13 1i6pA1 PHE 37 HD2 0.09 0.08 -0.01 -0.04 7.28 7.40 1i6pA1 PHE 37 HE2 -0.06 0.01 -0.05 -0.04 7.38 7.23 1i6pA1 PHE 37 HZ 0.04 0.02 -0.05 -0.04 7.32 7.28 1i6pA1 LEU 38 H 0.24 0.71 0.41 -0.55 8.37 9.18 1i6pA1 LEU 38 HA 0.33 0.18 0.96 -0.75 4.35 5.06 1i6pA1 LEU 38 HB2 0.19 0.03 -0.04 -0.04 1.64 1.79 1i6pA1 LEU 38 HB3 0.13 0.02 0.15 -0.04 1.64 1.90 1i6pA1 LEU 38 HG 0.14 -0.08 -0.38 -0.04 1.64 1.28 1i6pA1 LEU 38 HD13 0.33 0.02 -0.19 -0.04 0.93 1.05 1i6pA1 LEU 38 HD23 0.11 -0.00 -0.15 -0.04 0.89 0.80 1i6pA1 TRP 39 H 0.36 0.80 0.35 -0.55 7.97 8.94 1i6pA1 TRP 39 HA 0.04 0.24 1.08 -0.75 4.62 5.23 1i6pA1 TRP 39 HB2 0.04 0.01 -0.08 -0.04 3.23 3.16 1i6pA1 TRP 39 HB3 0.04 -0.03 0.12 -0.04 3.23 3.32 1i6pA1 TRP 39 HD1 0.03 -0.07 -0.42 -0.04 7.22 6.72 1i6pA1 TRP 39 HE1 0.07 -0.07 -0.09 -0.04 10.20 10.06 1i6pA1 TRP 39 HE3 -0.03 0.03 -0.12 -0.04 7.59 7.43 1i6pA1 TRP 39 HZ2 0.13 -0.01 -0.10 -0.04 7.44 7.42 1i6pA1 TRP 39 HZ3 0.18 0.05 -0.11 -0.04 7.13 7.21 1i6pA1 TRP 39 HH2 0.24 0.03 -0.11 -0.04 7.19 7.31 1i6pA1 ILE 40 H -0.24 0.86 0.37 -0.55 8.25 8.69 1i6pA1 ILE 40 HA 0.19 0.26 1.03 -0.75 4.18 4.90 1i6pA1 ILE 40 HB -0.04 0.00 0.17 -0.04 1.89 1.98 1i6pA1 ILE 40 HG12 0.18 -0.01 -0.10 -0.04 1.49 1.51 1i6pA1 ILE 40 HG13 0.08 -0.02 -0.33 -0.04 1.21 0.90 1i6pA1 ILE 40 HG23 0.14 -0.02 -0.19 -0.04 0.93 0.81 1i6pA1 ILE 40 HD13 0.04 -0.00 -0.14 -0.04 0.88 0.73 1i6pA1 GLY 41 H 0.21 0.59 0.35 -0.55 8.43 9.03 1i6pA1 GLY 41 HA2 0.14 0.34 1.04 -0.51 4.01 5.02 1i6pA1 GLY 41 HA3 0.43 0.01 0.36 -0.51 4.01 4.30 1i6pA1 CYS 42 H 0.20 0.22 0.24 -0.55 8.50 8.60 1i6pA1 CYS 42 HA 0.09 0.22 0.96 -0.75 4.58 5.10 1i6pA1 CYS 42 HB2 0.20 0.12 0.16 -0.04 2.97 3.40 1i6pA1 CYS 42 HB3 0.15 0.03 0.18 -0.04 2.97 3.29 1i6pA1 SER 43 H 0.02 0.32 0.12 -0.55 8.46 8.38 1i6pA1 SER 43 HA -0.03 0.16 0.28 -0.75 4.49 4.15 1i6pA1 SER 43 HB2 -0.04 -0.12 -0.08 -0.04 3.95 3.67 1i6pA1 SER 43 HB3 -0.05 0.12 -0.05 -0.04 3.93 3.90 1i6pA1 ASP 44 H 0.05 -0.14 -0.34 -0.55 8.40 7.42 1i6pA1 ASP 44 HA 0.01 0.12 0.31 -0.75 4.63 4.31 1i6pA1 ASP 44 HB2 0.04 -0.11 0.04 -0.04 2.71 2.64 1i6pA1 ASP 44 HB3 -0.00 0.10 -0.07 -0.04 2.70 2.69 1i6pA1 SER 45 H -0.03 0.19 -0.36 -0.55 8.46 7.71 1i6pA1 SER 45 HA -0.01 -0.04 0.16 -0.75 4.49 3.85 1i6pA1 SER 45 HB2 -0.03 0.03 -0.14 -0.04 3.95 3.77 1i6pA1 SER 45 HB3 -0.04 0.17 -0.21 -0.04 3.93 3.80 1i6pA1 ARG 46 H -0.14 -0.08 -0.31 -0.55 8.46 7.38 1i6pA1 ARG 46 HA -0.00 0.15 0.30 -0.75 4.34 4.03 1i6pA1 ARG 46 HB2 0.13 -0.07 -0.03 -0.04 1.90 1.89 1i6pA1 ARG 46 HB3 0.09 0.06 -0.06 -0.04 1.80 1.85 1i6pA1 ARG 46 HG2 -0.35 -0.17 -0.10 -0.04 1.67 1.01 1i6pA1 ARG 46 HG3 0.09 0.02 -0.07 -0.04 1.67 1.67 1i6pA1 ARG 46 HD2 0.00 0.19 -0.12 -0.04 3.22 3.25 1i6pA1 ARG 46 HD3 0.07 -0.11 -0.06 -0.04 3.22 3.09 1i6pA1 VAL 47 H 0.09 0.05 -0.24 -0.55 8.24 7.59 1i6pA1 VAL 47 HA -0.07 0.28 0.78 -0.75 4.13 4.36 1i6pA1 VAL 47 HB -0.41 -0.09 -0.03 -0.04 2.12 1.56 1i6pA1 VAL 47 HG13 -0.16 0.05 -0.13 -0.04 0.97 0.68 1i6pA1 VAL 47 HG23 0.04 -0.01 -0.20 -0.04 0.95 0.74 1i6pA1 PRO 48 HA -0.19 0.03 0.37 -0.51 4.44 4.14 1i6pA1 PRO 48 HB2 -0.16 -0.12 0.04 -0.04 2.28 2.00 1i6pA1 PRO 48 HB3 -0.16 0.03 0.07 -0.04 2.02 1.92 1i6pA1 PRO 48 HG2 -0.10 0.08 0.04 -0.04 2.03 2.01 1i6pA1 PRO 48 HG3 -0.10 0.12 0.02 -0.04 2.03 2.02 1i6pA1 PRO 48 HD2 -0.11 0.10 0.14 -0.04 3.68 3.76 1i6pA1 PRO 48 HD3 -0.08 0.33 0.06 -0.04 3.65 3.91 1i6pA1 ALA 49 H -0.43 0.17 0.13 -0.55 8.40 7.71 1i6pA1 ALA 49 HA -0.75 0.12 0.37 -0.75 4.34 3.33 1i6pA1 ALA 49 HB3 -1.65 0.02 0.02 -0.04 1.41 -0.24 1i6pA1 GLU 50 H -0.32 0.06 -0.22 -0.55 8.60 7.58 1i6pA1 GLU 50 HA -0.21 0.06 0.33 -0.75 4.29 3.72 1i6pA1 GLU 50 HB2 -0.14 -0.06 -0.03 -0.04 2.09 1.82 1i6pA1 GLU 50 HB3 -0.10 0.23 -0.06 -0.04 1.99 2.02 1i6pA1 GLU 50 HG2 -0.08 0.06 -0.10 -0.04 2.34 2.18 1i6pA1 GLU 50 HG3 -0.14 0.02 -0.13 -0.04 2.34 2.05 1i6pA1 ARG 51 H -0.19 0.07 -0.40 -0.55 8.46 7.38 1i6pA1 ARG 51 HA -0.10 0.13 0.45 -0.75 4.34 4.07 1i6pA1 ARG 51 HB2 -0.11 -0.08 0.03 -0.04 1.90 1.69 1i6pA1 ARG 51 HB3 -0.14 0.08 -0.02 -0.04 1.80 1.68 1i6pA1 ARG 51 HG2 -0.08 -0.01 -0.03 -0.04 1.67 1.51 1i6pA1 ARG 51 HG3 -0.08 0.05 -0.11 -0.04 1.67 1.49 1i6pA1 ARG 51 HD2 -0.06 0.04 0.05 -0.04 3.22 3.21 1i6pA1 ARG 51 HD3 -0.06 -0.04 -0.02 -0.04 3.22 3.05 1i6pA1 LEU 52 H -0.22 0.38 -0.19 -0.55 8.37 7.79 1i6pA1 LEU 52 HA -0.13 0.09 0.37 -0.75 4.35 3.92 1i6pA1 LEU 52 HB2 -0.22 0.01 0.09 -0.04 1.64 1.47 1i6pA1 LEU 52 HB3 -0.07 -0.04 -0.08 -0.04 1.64 1.41 1i6pA1 LEU 52 HG -0.34 0.10 -0.20 -0.04 1.64 1.16 1i6pA1 LEU 52 HD13 -0.52 -0.06 -0.15 -0.04 0.93 0.16 1i6pA1 LEU 52 HD23 -0.35 -0.01 -0.05 -0.04 0.89 0.43 1i6pA1 THR 53 H -0.15 0.32 -0.24 -0.55 8.28 7.67 1i6pA1 THR 53 HA -0.03 0.22 0.87 -0.75 4.39 4.69 1i6pA1 THR 53 HB -0.01 -0.00 -0.00 -0.04 4.32 4.26 1i6pA1 THR 53 HG23 0.22 -0.01 -0.11 -0.04 1.22 1.27 1i6pA1 GLY 54 H -0.10 0.41 -0.09 -0.55 8.43 8.11 1i6pA1 GLY 54 HA2 -0.05 0.04 0.31 -0.51 4.01 3.80 1i6pA1 GLY 54 HA3 -0.04 0.08 0.56 -0.51 4.01 4.10 1i6pA1 LEU 55 H -0.10 -0.04 -0.14 -0.55 8.37 7.54 1i6pA1 LEU 55 HA -0.04 0.09 0.45 -0.75 4.35 4.10 1i6pA1 LEU 55 HB2 -0.12 -0.11 -0.04 -0.04 1.64 1.33 1i6pA1 LEU 55 HB3 -0.06 0.04 -0.06 -0.04 1.64 1.52 1i6pA1 LEU 55 HG -0.15 0.00 -0.16 -0.04 1.64 1.29 1i6pA1 LEU 55 HD13 -0.27 -0.02 -0.15 -0.04 0.93 0.45 1i6pA1 LEU 55 HD23 -0.17 0.02 -0.07 -0.04 0.89 0.64 1i6pA1 GLU 56 H -0.01 0.10 0.14 -0.55 8.60 8.28 1i6pA1 GLU 56 HA -0.02 0.17 0.63 -0.75 4.29 4.32 1i6pA1 GLU 56 HB2 -0.02 -0.02 0.05 -0.04 2.09 2.05 1i6pA1 GLU 56 HB3 -0.06 0.08 0.10 -0.04 1.99 2.06 1i6pA1 GLU 56 HG2 -0.01 0.02 0.01 -0.04 2.34 2.32 1i6pA1 GLU 56 HG3 -0.01 -0.00 0.03 -0.04 2.34 2.31 1i6pA1 PRO 57 HA -0.00 -0.05 0.46 -0.51 4.44 4.34 1i6pA1 PRO 57 HB2 -0.02 0.05 0.03 -0.04 2.28 2.30 1i6pA1 PRO 57 HB3 0.03 -0.00 0.12 -0.04 2.02 2.12 1i6pA1 PRO 57 HG2 -0.27 0.06 0.13 -0.04 2.03 1.91 1i6pA1 PRO 57 HG3 -0.27 0.05 0.09 -0.04 2.03 1.86 1i6pA1 PRO 57 HD2 -0.10 0.11 0.23 -0.04 3.68 3.88 1i6pA1 PRO 57 HD3 0.01 0.13 0.18 -0.04 3.65 3.93 1i6pA1 GLY 58 H 0.04 0.09 0.20 -0.55 8.43 8.21 1i6pA1 GLY 58 HA2 0.07 0.03 0.37 -0.51 4.01 3.96 1i6pA1 GLY 58 HA3 0.03 0.23 0.66 -0.51 4.01 4.42 1i6pA1 GLU 59 H 0.05 0.38 -0.22 -0.55 8.60 8.27 1i6pA1 GLU 59 HA 0.13 0.22 0.64 -0.75 4.29 4.52 1i6pA1 GLU 59 HB2 0.06 0.07 0.06 -0.04 2.09 2.24 1i6pA1 GLU 59 HB3 0.19 -0.08 0.10 -0.04 1.99 2.15 1i6pA1 GLU 59 HG2 0.09 0.07 -0.05 -0.04 2.34 2.41 1i6pA1 GLU 59 HG3 0.04 0.10 -0.14 -0.04 2.34 2.29 1i6pA1 LEU 60 H 0.11 0.05 -0.08 -0.55 8.37 7.90 1i6pA1 LEU 60 HA 0.28 0.30 1.06 -0.75 4.35 5.23 1i6pA1 LEU 60 HB2 0.22 0.06 -0.08 -0.04 1.64 1.80 1i6pA1 LEU 60 HB3 0.14 0.00 -0.21 -0.04 1.64 1.53 1i6pA1 LEU 60 HG 0.02 -0.01 -0.19 -0.04 1.64 1.41 1i6pA1 LEU 60 HD13 -0.17 -0.02 -0.19 -0.04 0.93 0.51 1i6pA1 LEU 60 HD23 -0.01 -0.03 -0.09 -0.04 0.89 0.72 1i6pA1 PHE 61 H 0.36 0.77 0.42 -0.55 8.34 9.35 1i6pA1 PHE 61 HA 0.11 0.11 0.74 -0.75 4.62 4.82 1i6pA1 PHE 61 HB2 0.12 0.10 0.06 -0.04 3.15 3.38 1i6pA1 PHE 61 HB3 0.13 -0.09 0.11 -0.04 3.06 3.18 1i6pA1 PHE 61 HD2 0.12 0.00 -0.03 -0.04 7.28 7.34 1i6pA1 PHE 61 HE2 0.16 0.01 0.02 -0.04 7.38 7.53 1i6pA1 PHE 61 HZ 0.05 -0.02 -0.01 -0.04 7.32 7.31 1i6pA1 VAL 62 H -0.36 0.21 0.17 -0.55 8.24 7.71 1i6pA1 VAL 62 HA 0.15 0.31 1.27 -0.75 4.13 5.10 1i6pA1 VAL 62 HB -0.06 -0.01 0.01 -0.04 2.12 2.01 1i6pA1 VAL 62 HG13 0.05 -0.01 -0.21 -0.04 0.97 0.76 1i6pA1 VAL 62 HG23 0.01 0.01 -0.35 -0.04 0.95 0.57 1i6pA1 HIS 63 H 0.20 0.76 0.41 -0.55 8.41 9.24 1i6pA1 HIS 63 HA -0.03 0.16 0.87 -0.75 4.63 4.88 1i6pA1 HIS 63 HB2 0.02 0.04 -0.05 -0.04 3.26 3.23 1i6pA1 HIS 63 HB3 0.07 -0.00 0.08 -0.04 3.20 3.31 1i6pA1 HIS 63 HD2 0.08 0.02 -0.16 -0.04 6.97 6.87 1i6pA1 HIS 63 HE1 0.02 -0.03 -0.09 -0.04 7.75 7.60 1i6pA1 ARG 64 H -0.43 0.28 0.14 -0.55 8.46 7.89 1i6pA1 ARG 64 HA -0.10 0.36 0.88 -0.75 4.34 4.73 1i6pA1 ARG 64 HB2 -0.10 0.01 -0.04 -0.04 1.90 1.73 1i6pA1 ARG 64 HB3 -0.06 -0.08 -0.35 -0.04 1.80 1.28 1i6pA1 ARG 64 HG2 0.09 -0.07 -0.27 -0.04 1.67 1.39 1i6pA1 ARG 64 HG3 0.02 -0.02 -0.50 -0.04 1.67 1.13 1i6pA1 ARG 64 HD2 -0.04 0.02 -0.14 -0.04 3.22 3.01 1i6pA1 ARG 64 HD3 -0.01 0.10 -0.17 -0.04 3.22 3.10 1i6pA1 ASN 65 H -0.05 0.46 0.33 -0.55 8.53 8.72 1i6pA1 ASN 65 HA -0.17 0.20 0.67 -0.75 4.76 4.71 1i6pA1 ASN 65 HB2 -0.08 -0.04 0.16 -0.04 2.88 2.88 1i6pA1 ASN 65 HB3 -0.02 0.10 -0.09 -0.04 2.79 2.74 1i6pA1 ASN 65 HD21 0.34 0.45 -0.02 -0.04 7.03 7.76 1i6pA1 ASN 65 HD22 0.59 -0.03 -0.10 -0.04 7.74 8.15 1i6pA1 VAL 66 H -0.28 0.24 0.15 -0.55 8.24 7.80 1i6pA1 VAL 66 HA 0.03 -0.10 0.62 -0.75 4.13 3.93 1i6pA1 VAL 66 HB -0.27 0.06 0.16 -0.04 2.12 2.03 1i6pA1 VAL 66 HG13 0.09 0.01 -0.09 -0.04 0.97 0.93 1i6pA1 VAL 66 HG23 -0.20 0.02 0.06 -0.04 0.95 0.80 1i6pA1 ALA 67 H 0.12 0.01 0.33 -0.55 8.40 8.32 1i6pA1 ALA 67 HA 0.11 -0.06 0.35 -0.75 4.34 3.98 1i6pA1 ALA 67 HB3 0.14 0.07 0.00 -0.04 1.41 1.58 1i6pA1 ASN 68 H 0.14 0.18 -0.23 -0.55 8.53 8.08 1i6pA1 ASN 68 HA 0.13 0.06 0.09 -0.75 4.76 4.28 1i6pA1 ASN 68 HB2 0.06 0.11 -0.09 -0.04 2.88 2.91 1i6pA1 ASN 68 HB3 0.11 -0.17 -0.44 -0.04 2.79 2.24 1i6pA1 ASN 68 HD21 0.02 -0.07 -0.13 -0.04 7.03 6.81 1i6pA1 ASN 68 HD22 0.03 0.02 -0.04 -0.04 7.74 7.71 1i6pA1 LEU 69 H 0.26 -0.00 -0.32 -0.55 8.37 7.77 1i6pA1 LEU 69 HA -0.01 0.26 0.67 -0.75 4.35 4.51 1i6pA1 LEU 69 HB2 -0.06 -0.09 -0.06 -0.04 1.64 1.40 1i6pA1 LEU 69 HB3 -0.31 -0.04 -0.10 -0.04 1.64 1.15 1i6pA1 LEU 69 HG 0.14 0.06 -0.20 -0.04 1.64 1.60 1i6pA1 LEU 69 HD13 -0.68 -0.03 -0.07 -0.04 0.93 0.11 1i6pA1 LEU 69 HD23 -0.06 0.04 -0.17 -0.04 0.89 0.66 1i6pA1 VAL 70 H -0.10 0.25 -0.04 -0.55 8.24 7.80 1i6pA1 VAL 70 HA -0.02 0.12 0.73 -0.75 4.13 4.20 1i6pA1 VAL 70 HB -0.05 0.03 0.19 -0.04 2.12 2.25 1i6pA1 VAL 70 HG13 -0.04 -0.00 -0.16 -0.04 0.97 0.73 1i6pA1 VAL 70 HG23 0.01 0.02 -0.22 -0.04 0.95 0.72 1i6pA1 ILE 71 H -0.21 0.11 -0.13 -0.55 8.25 7.46 1i6pA1 ILE 71 HA -0.49 0.13 0.54 -0.75 4.18 3.61 1i6pA1 ILE 71 HB -0.32 -0.08 0.06 -0.04 1.89 1.51 1i6pA1 ILE 71 HG12 -1.18 0.09 -0.02 -0.04 1.49 0.34 1i6pA1 ILE 71 HG13 -0.68 -0.09 -0.11 -0.04 1.21 0.30 1i6pA1 ILE 71 HG23 -0.45 -0.05 -0.07 -0.04 0.93 0.32 1i6pA1 ILE 71 HD13 -1.37 0.02 -0.00 -0.04 0.88 -0.51 1i6pA1 HIS 72 H -0.48 0.19 0.15 -0.55 8.41 7.73 1i6pA1 HIS 72 HA -0.06 0.13 0.26 -0.75 4.63 4.21 1i6pA1 HIS 72 HB2 -0.04 -0.05 0.05 -0.04 3.26 3.17 1i6pA1 HIS 72 HB3 -0.04 0.05 0.02 -0.04 3.20 3.19 1i6pA1 HIS 72 HD2 -0.02 -0.02 0.04 -0.04 6.97 6.93 1i6pA1 HIS 72 HE1 -0.06 0.05 0.02 -0.04 7.75 7.70 1i6pA1 THR 73 H -0.01 -0.00 -0.41 -0.55 8.28 7.30 1i6pA1 THR 73 HA 0.02 0.29 0.89 -0.75 4.39 4.84 1i6pA1 THR 73 HB 0.03 0.01 0.17 -0.04 4.32 4.49 1i6pA1 THR 73 HG23 0.04 0.01 -0.13 -0.04 1.22 1.10 1i6pA1 ASP 74 H -0.03 0.57 -0.26 -0.55 8.40 8.14 1i6pA1 ASP 74 HA 0.07 0.16 0.82 -0.75 4.63 4.92 1i6pA1 ASP 74 HB2 0.01 0.02 0.06 -0.04 2.71 2.77 1i6pA1 ASP 74 HB3 0.01 0.10 0.20 -0.04 2.70 2.96 1i6pA1 LEU 75 H 0.04 0.31 0.11 -0.55 8.37 8.30 1i6pA1 LEU 75 HA 0.01 0.09 0.33 -0.75 4.35 4.03 1i6pA1 LEU 75 HB2 0.02 0.09 0.08 -0.04 1.64 1.79 1i6pA1 LEU 75 HB3 0.03 0.01 0.04 -0.04 1.64 1.67 1i6pA1 LEU 75 HG 0.01 -0.01 -0.02 -0.04 1.64 1.57 1i6pA1 LEU 75 HD13 0.01 0.00 -0.00 -0.04 0.93 0.89 1i6pA1 LEU 75 HD23 0.01 0.02 -0.01 -0.04 0.89 0.87 1i6pA1 ASN 76 H 0.06 0.06 -0.22 -0.55 8.53 7.87 1i6pA1 ASN 76 HA 0.00 0.15 0.42 -0.75 4.76 4.58 1i6pA1 ASN 76 HB2 0.06 0.04 0.10 -0.04 2.88 3.04 1i6pA1 ASN 76 HB3 0.11 -0.10 0.10 -0.04 2.79 2.85 1i6pA1 ASN 76 HD21 0.09 0.05 0.01 -0.04 7.03 7.14 1i6pA1 ASN 76 HD22 0.05 -0.01 0.02 -0.04 7.74 7.76 1i6pA1 CYS 77 H 0.00 0.07 -0.12 -0.55 8.50 7.90 1i6pA1 CYS 77 HA -0.60 0.07 0.38 -0.75 4.58 3.68 1i6pA1 CYS 77 HB2 0.04 -0.03 0.08 -0.04 2.97 3.02 1i6pA1 CYS 77 HB3 -0.01 0.07 0.10 -0.04 2.97 3.09 1i6pA1 LEU 78 H -0.03 0.55 -0.11 -0.55 8.37 8.23 1i6pA1 LEU 78 HA -0.04 0.03 0.38 -0.75 4.35 3.97 1i6pA1 LEU 78 HB2 -0.01 -0.01 0.02 -0.04 1.64 1.60 1i6pA1 LEU 78 HB3 -0.02 -0.03 -0.02 -0.04 1.64 1.53 1i6pA1 LEU 78 HG -0.01 0.18 -0.08 -0.04 1.64 1.69 1i6pA1 LEU 78 HD13 -0.00 0.05 -0.09 -0.04 0.93 0.85 1i6pA1 LEU 78 HD23 -0.03 -0.02 -0.05 -0.04 0.89 0.76 1i6pA1 SER 79 H -0.02 0.52 -0.36 -0.55 8.46 8.05 1i6pA1 SER 79 HA 0.02 0.01 0.46 -0.75 4.49 4.22 1i6pA1 SER 79 HB2 -0.01 0.15 0.20 -0.04 3.95 4.24 1i6pA1 SER 79 HB3 0.01 -0.05 0.03 -0.04 3.93 3.88 1i6pA1 VAL 80 H -0.05 0.37 -0.17 -0.55 8.24 7.84 1i6pA1 VAL 80 HA 0.21 0.05 0.41 -0.75 4.13 4.05 1i6pA1 VAL 80 HB -0.11 0.11 0.14 -0.04 2.12 2.21 1i6pA1 VAL 80 HG13 0.22 -0.01 -0.23 -0.04 0.97 0.90 1i6pA1 VAL 80 HG23 -0.06 0.04 0.04 -0.04 0.95 0.92 1i6pA1 VAL 81 H 0.01 0.48 -0.16 -0.55 8.24 8.02 1i6pA1 VAL 81 HA 0.06 0.04 0.34 -0.75 4.13 3.82 1i6pA1 VAL 81 HB -0.03 0.05 0.11 -0.04 2.12 2.21 1i6pA1 VAL 81 HG13 -0.07 -0.00 -0.17 -0.04 0.97 0.68 1i6pA1 VAL 81 HG23 -0.02 0.06 -0.04 -0.04 0.95 0.92 1i6pA1 GLN 82 H 0.01 0.66 -0.08 -0.55 8.47 8.52 1i6pA1 GLN 82 HA -0.04 -0.00 0.37 -0.75 4.36 3.93 1i6pA1 GLN 82 HB2 -0.01 0.02 0.13 -0.04 2.15 2.25 1i6pA1 GLN 82 HB3 0.03 0.06 0.13 -0.04 2.02 2.20 1i6pA1 GLN 82 HG2 -0.03 -0.02 0.04 -0.04 2.40 2.35 1i6pA1 GLN 82 HG3 -0.01 -0.02 -0.01 -0.04 2.39 2.30 1i6pA1 GLN 82 HE21 -0.00 0.03 -0.10 -0.04 6.97 6.86 1i6pA1 GLN 82 HE22 -0.03 0.00 -0.04 -0.04 7.69 7.58 1i6pA1 TYR 83 H 0.16 0.52 -0.22 -0.55 8.29 8.21 1i6pA1 TYR 83 HA -0.05 0.01 0.40 -0.75 4.56 4.16 1i6pA1 TYR 83 HB2 0.02 0.06 0.14 -0.04 3.06 3.24 1i6pA1 TYR 83 HB3 0.05 0.09 0.15 -0.04 2.98 3.24 1i6pA1 TYR 83 HD2 -0.21 0.00 -0.05 -0.04 7.15 6.86 1i6pA1 TYR 83 HE2 -0.10 0.01 -0.03 -0.04 6.85 6.69 1i6pA1 ALA 84 H 0.08 0.57 -0.16 -0.55 8.40 8.34 1i6pA1 ALA 84 HA -0.37 0.00 0.38 -0.75 4.34 3.60 1i6pA1 ALA 84 HB3 0.05 0.00 0.03 -0.04 1.41 1.45 1i6pA1 VAL 85 H -0.08 0.67 -0.10 -0.55 8.24 8.18 1i6pA1 VAL 85 HA -0.12 0.12 0.46 -0.75 4.13 3.84 1i6pA1 VAL 85 HB -0.11 -0.05 0.06 -0.04 2.12 1.99 1i6pA1 VAL 85 HG13 -0.15 0.02 -0.22 -0.04 0.97 0.57 1i6pA1 VAL 85 HG23 -0.12 0.01 -0.11 -0.04 0.95 0.69 1i6pA1 ASP 86 H -0.11 0.55 0.08 -0.55 8.40 8.38 1i6pA1 ASP 86 HA -0.10 0.14 0.56 -0.75 4.63 4.47 1i6pA1 ASP 86 HB2 -0.08 0.07 0.09 -0.04 2.71 2.75 1i6pA1 ASP 86 HB3 -0.07 -0.03 0.01 -0.04 2.70 2.57 1i6pA1 VAL 87 H -0.25 0.35 -0.02 -0.55 8.24 7.77 1i6pA1 VAL 87 HA -0.18 0.19 0.90 -0.75 4.13 4.28 1i6pA1 VAL 87 HB -0.85 0.11 0.19 -0.04 2.12 1.53 1i6pA1 VAL 87 HG13 -0.29 -0.01 -0.09 -0.04 0.97 0.54 1i6pA1 VAL 87 HG23 -0.12 -0.03 -0.03 -0.04 0.95 0.73 1i6pA1 LEU 88 H -0.45 0.41 0.15 -0.55 8.37 7.93 1i6pA1 LEU 88 HA -0.24 0.06 0.54 -0.75 4.35 3.96 1i6pA1 LEU 88 HB2 -0.34 0.06 0.12 -0.04 1.64 1.44 1i6pA1 LEU 88 HB3 -0.24 0.05 0.06 -0.04 1.64 1.46 1i6pA1 LEU 88 HG -0.88 0.01 -0.07 -0.04 1.64 0.66 1i6pA1 LEU 88 HD13 -0.79 -0.03 -0.03 -0.04 0.93 0.04 1i6pA1 LEU 88 HD23 -0.27 -0.00 -0.06 -0.04 0.89 0.52 1i6pA1 GLU 89 H -0.19 -0.01 -0.49 -0.55 8.60 7.36 1i6pA1 GLU 89 HA -0.12 0.29 0.34 -0.75 4.29 4.05 1i6pA1 GLU 89 HB2 -0.09 0.10 -0.01 -0.04 2.09 2.04 1i6pA1 GLU 89 HB3 -0.08 -0.08 0.12 -0.04 1.99 1.91 1i6pA1 GLU 89 HG2 -0.10 0.11 -0.15 -0.04 2.34 2.15 1i6pA1 GLU 89 HG3 -0.12 0.08 -0.60 -0.04 2.34 1.66 1i6pA1 VAL 90 H -0.12 0.33 -0.09 -0.55 8.24 7.81 1i6pA1 VAL 90 HA -0.09 0.15 0.35 -0.75 4.13 3.79 1i6pA1 VAL 90 HB -0.02 -0.01 -0.29 -0.04 2.12 1.77 1i6pA1 VAL 90 HG13 -0.04 0.04 -0.29 -0.04 0.97 0.64 1i6pA1 VAL 90 HG23 -0.04 -0.03 -0.38 -0.04 0.95 0.46 1i6pA1 GLU 91 H -0.17 0.40 0.37 -0.55 8.60 8.65 1i6pA1 GLU 91 HA -0.17 0.37 0.99 -0.75 4.29 4.73 1i6pA1 GLU 91 HB2 -0.23 -0.03 0.18 -0.04 2.09 1.97 1i6pA1 GLU 91 HB3 -0.34 -0.11 0.11 -0.04 1.99 1.61 1i6pA1 GLU 91 HG2 -0.11 0.10 0.07 -0.04 2.34 2.36 1i6pA1 GLU 91 HG3 -0.12 0.14 0.03 -0.04 2.34 2.34 1i6pA1 HIS 92 H -0.08 0.40 0.27 -0.55 8.41 8.45 1i6pA1 HIS 92 HA 0.09 0.26 1.04 -0.75 4.63 5.26 1i6pA1 HIS 92 HB2 0.02 -0.03 0.08 -0.04 3.26 3.30 1i6pA1 HIS 92 HB3 0.27 -0.04 -0.06 -0.04 3.20 3.33 1i6pA1 HIS 92 HD2 -0.37 0.02 -0.10 -0.04 6.97 6.47 1i6pA1 HIS 92 HE1 0.21 -0.03 -0.06 -0.04 7.75 7.81 1i6pA1 ILE 93 H 0.14 0.87 0.41 -0.55 8.25 9.12 1i6pA1 ILE 93 HA 0.09 0.18 1.06 -0.75 4.18 4.76 1i6pA1 ILE 93 HB -0.01 -0.01 0.09 -0.04 1.89 1.92 1i6pA1 ILE 93 HG12 0.03 -0.02 -0.12 -0.04 1.49 1.34 1i6pA1 ILE 93 HG13 0.00 0.02 -0.45 -0.04 1.21 0.74 1i6pA1 ILE 93 HG23 -0.02 -0.03 -0.19 -0.04 0.93 0.66 1i6pA1 ILE 93 HD13 -0.08 -0.00 -0.18 -0.04 0.88 0.58 1i6pA1 ILE 94 H -0.06 0.82 0.37 -0.55 8.25 8.83 1i6pA1 ILE 94 HA -0.40 0.16 1.11 -0.75 4.18 4.30 1i6pA1 ILE 94 HB -0.62 -0.03 0.13 -0.04 1.89 1.32 1i6pA1 ILE 94 HG12 -0.85 0.01 -0.18 -0.04 1.49 0.43 1i6pA1 ILE 94 HG13 -0.10 -0.02 -0.37 -0.04 1.21 0.68 1i6pA1 ILE 94 HG23 -1.40 -0.02 -0.26 -0.04 0.93 -0.79 1i6pA1 ILE 94 HD13 -0.34 0.00 -0.13 -0.04 0.88 0.37 1i6pA1 ILE 95 H -0.31 0.66 0.33 -0.55 8.25 8.38 1i6pA1 ILE 95 HA -0.25 0.24 1.00 -0.75 4.18 4.41 1i6pA1 ILE 95 HB -0.09 0.03 0.26 -0.04 1.89 2.05 1i6pA1 ILE 95 HG12 -0.06 -0.00 -0.06 -0.04 1.49 1.33 1i6pA1 ILE 95 HG13 -0.09 -0.03 -0.16 -0.04 1.21 0.89 1i6pA1 ILE 95 HG23 -0.04 -0.01 -0.08 -0.04 0.93 0.77 1i6pA1 ILE 95 HD13 -0.01 -0.02 -0.21 -0.04 0.88 0.60 1i6pA1 CYS 96 H -0.34 0.61 0.28 -0.55 8.50 8.51 1i6pA1 CYS 96 HA -0.03 0.32 1.11 -0.75 4.58 5.23 1i6pA1 CYS 96 HB2 -0.73 -0.03 -0.21 -0.04 2.97 1.96 1i6pA1 CYS 96 HB3 -0.13 -0.07 0.06 -0.04 2.97 2.80 1i6pA1 GLY 97 H 0.03 0.59 0.36 -0.55 8.43 8.86 1i6pA1 GLY 97 HA2 0.09 0.05 0.85 -0.51 4.01 4.49 1i6pA1 GLY 97 HA3 -0.03 0.09 0.39 -0.51 4.01 3.95 1i6pA1 HIS 98 H -0.19 0.18 0.22 -0.55 8.41 8.08 1i6pA1 HIS 98 HA -0.61 0.16 0.84 -0.75 4.63 4.26 1i6pA1 HIS 98 HB2 -0.83 0.13 0.07 -0.04 3.26 2.60 1i6pA1 HIS 98 HB3 -0.83 0.06 -0.18 -0.04 3.20 2.21 1i6pA1 HIS 98 HD2 -0.11 0.19 -0.18 -0.04 6.97 6.83 1i6pA1 HIS 98 HE1 0.01 -0.17 0.07 -0.04 7.75 7.61 1i6pA1 TYR 99 H -0.37 0.48 0.26 -0.55 8.29 8.11 1i6pA1 TYR 99 HA -0.12 0.02 0.55 -0.75 4.56 4.25 1i6pA1 TYR 99 HB2 0.02 -0.09 0.16 -0.04 3.06 3.11 1i6pA1 TYR 99 HB3 -0.03 0.03 0.07 -0.04 2.98 3.01 1i6pA1 TYR 99 HD2 0.03 -0.08 -0.14 -0.04 7.15 6.91 1i6pA1 TYR 99 HE2 0.05 0.11 -0.18 -0.04 6.85 6.79 1i6pA1 GLY 100 H -0.01 0.15 0.19 -0.55 8.43 8.21 1i6pA1 GLY 100 HA2 -0.03 0.05 0.30 -0.51 4.01 3.83 1i6pA1 GLY 100 HA3 0.01 0.15 0.58 -0.51 4.01 4.23 1i6pA1 CYS 101 H -0.34 0.22 -0.06 -0.55 8.50 7.77 1i6pA1 CYS 101 HA -0.33 0.03 0.40 -0.75 4.58 3.93 1i6pA1 CYS 101 HB2 -0.77 0.26 0.23 -0.04 2.97 2.66 1i6pA1 CYS 101 HB3 -0.24 -0.02 0.22 -0.04 2.97 2.89 1i6pA1 GLY 102 H 0.04 0.16 0.24 -0.55 8.43 8.32 1i6pA1 GLY 102 HA2 -0.01 0.17 0.42 -0.51 4.01 4.07 1i6pA1 GLY 102 HA3 0.02 0.10 0.36 -0.51 4.01 3.97 1i6pA1 GLY 103 H 0.02 -0.01 -0.15 -0.55 8.43 7.75 1i6pA1 GLY 103 HA2 0.03 0.14 0.36 -0.51 4.01 4.03 1i6pA1 GLY 103 HA3 0.06 -0.01 0.21 -0.51 4.01 3.76 1i6pA1 VAL 104 H -0.04 0.02 -0.19 -0.55 8.24 7.47 1i6pA1 VAL 104 HA -0.05 0.10 0.37 -0.75 4.13 3.79 1i6pA1 VAL 104 HB -0.10 0.04 0.11 -0.04 2.12 2.12 1i6pA1 VAL 104 HG13 -0.09 0.03 -0.16 -0.04 0.97 0.71 1i6pA1 VAL 104 HG23 -0.06 -0.01 0.05 -0.04 0.95 0.88 1i6pA1 GLN 105 H -0.07 0.43 -0.22 -0.55 8.47 8.06 1i6pA1 GLN 105 HA -0.12 0.05 0.38 -0.75 4.36 3.92 1i6pA1 GLN 105 HB2 -0.06 0.02 0.03 -0.04 2.15 2.09 1i6pA1 GLN 105 HB3 -0.05 0.07 0.08 -0.04 2.02 2.08 1i6pA1 GLN 105 HG2 -0.06 0.00 -0.13 -0.04 2.40 2.17 1i6pA1 GLN 105 HG3 -0.07 -0.02 0.02 -0.04 2.39 2.28 1i6pA1 GLN 105 HE21 -0.02 0.02 -0.03 -0.04 6.97 6.90 1i6pA1 GLN 105 HE22 -0.03 0.00 -0.06 -0.04 7.69 7.57 1i6pA1 ALA 106 H -0.04 0.54 -0.13 -0.55 8.40 8.23 1i6pA1 ALA 106 HA -0.04 0.02 0.39 -0.75 4.34 3.96 1i6pA1 ALA 106 HB3 -0.00 0.01 0.08 -0.04 1.41 1.45 1i6pA1 ALA 107 H -0.07 0.37 -0.40 -0.55 8.40 7.76 1i6pA1 ALA 107 HA -0.04 0.02 0.39 -0.75 4.34 3.95 1i6pA1 ALA 107 HB3 -0.08 0.01 0.07 -0.04 1.41 1.38 1i6pA1 VAL 108 H -0.22 0.29 -0.29 -0.55 8.24 7.47 1i6pA1 VAL 108 HA -0.78 0.11 0.60 -0.75 4.13 3.31 1i6pA1 VAL 108 HB -0.32 0.04 0.17 -0.04 2.12 1.97 1i6pA1 VAL 108 HG13 -0.64 -0.01 -0.13 -0.04 0.97 0.16 1i6pA1 VAL 108 HG23 -0.67 0.02 -0.02 -0.04 0.95 0.24 1i6pA1 GLU 109 H -0.15 0.52 0.10 -0.55 8.60 8.53 1i6pA1 GLU 109 HA -0.07 0.05 0.43 -0.75 4.29 3.95 1i6pA1 GLU 109 HB2 -0.05 -0.01 0.04 -0.04 2.09 2.03 1i6pA1 GLU 109 HB3 -0.03 -0.03 0.01 -0.04 1.99 1.89 1i6pA1 GLU 109 HG2 -0.06 0.00 0.00 -0.04 2.34 2.25 1i6pA1 GLU 109 HG3 -0.09 0.05 0.05 -0.04 2.34 2.31 1i6pA1 ASN 110 H -0.06 0.33 -0.39 -0.55 8.53 7.87 1i6pA1 ASN 110 HA 0.00 0.06 0.29 -0.75 4.76 4.36 1i6pA1 ASN 110 HB2 0.05 0.10 -0.28 -0.04 2.88 2.71 1i6pA1 ASN 110 HB3 0.05 0.09 0.01 -0.04 2.79 2.89 1i6pA1 ASN 110 HD21 0.08 -0.08 0.00 -0.04 7.03 6.99 1i6pA1 ASN 110 HD22 0.10 0.02 0.00 -0.04 7.74 7.82 1i6pA1 PRO 111 HA 0.01 0.13 0.51 -0.51 4.44 4.58 1i6pA1 PRO 111 HB2 0.00 0.01 -0.09 -0.04 2.28 2.17 1i6pA1 PRO 111 HB3 -0.00 0.05 -0.00 -0.04 2.02 2.03 1i6pA1 PRO 111 HG2 0.00 -0.07 -0.07 -0.04 2.03 1.85 1i6pA1 PRO 111 HG3 -0.01 -0.00 -0.03 -0.04 2.03 1.95 1i6pA1 PRO 111 HD2 -0.02 0.27 0.19 -0.04 3.68 4.09 1i6pA1 PRO 111 HD3 -0.02 0.05 -0.23 -0.04 3.65 3.41 1i6pA1 GLU 112 H 0.01 0.17 0.11 -0.55 8.60 8.34 1i6pA1 GLU 112 HA 0.02 0.08 0.66 -0.75 4.29 4.30 1i6pA1 GLU 112 HB2 0.01 0.01 0.22 -0.04 2.09 2.29 1i6pA1 GLU 112 HB3 0.02 -0.04 0.06 -0.04 1.99 1.99 1i6pA1 GLU 112 HG2 0.02 0.02 0.01 -0.04 2.34 2.35 1i6pA1 GLU 112 HG3 0.02 0.05 0.05 -0.04 2.34 2.42 1i6pA1 LEU 113 H 0.02 0.23 0.14 -0.55 8.37 8.20 1i6pA1 LEU 113 HA 0.01 0.25 0.81 -0.75 4.35 4.66 1i6pA1 LEU 113 HB2 0.02 -0.05 -0.06 -0.04 1.64 1.51 1i6pA1 LEU 113 HB3 0.01 -0.04 0.03 -0.04 1.64 1.59 1i6pA1 LEU 113 HG 0.01 0.15 -0.33 -0.04 1.64 1.43 1i6pA1 LEU 113 HD13 0.01 -0.01 -0.08 -0.04 0.93 0.80 1i6pA1 LEU 113 HD23 0.00 0.03 -0.18 -0.04 0.89 0.71 1i6pA1 GLY 114 H 0.02 0.11 0.05 -0.55 8.43 8.07 1i6pA1 GLY 114 HA2 0.02 0.11 0.27 -0.51 4.01 3.90 1i6pA1 GLY 114 HA3 0.01 0.22 0.93 -0.51 4.01 4.66 1i6pA1 LEU 115 H 0.01 0.24 0.16 -0.55 8.37 8.24 1i6pA1 LEU 115 HA 0.04 0.10 0.35 -0.75 4.35 4.08 1i6pA1 LEU 115 HB2 0.02 0.07 0.16 -0.04 1.64 1.84 1i6pA1 LEU 115 HB3 0.01 0.00 0.10 -0.04 1.64 1.71 1i6pA1 LEU 115 HG 0.04 -0.06 -0.13 -0.04 1.64 1.45 1i6pA1 LEU 115 HD13 0.04 0.01 0.06 -0.04 0.93 1.00 1i6pA1 LEU 115 HD23 0.00 0.02 0.00 -0.04 0.89 0.87 1i6pA1 ILE 116 H 0.02 0.17 -0.33 -0.55 8.25 7.56 1i6pA1 ILE 116 HA 0.07 0.02 0.37 -0.75 4.18 3.89 1i6pA1 ILE 116 HB -0.01 0.03 0.04 -0.04 1.89 1.91 1i6pA1 ILE 116 HG12 0.02 0.04 -0.06 -0.04 1.49 1.45 1i6pA1 ILE 116 HG13 0.11 -0.02 -0.11 -0.04 1.21 1.15 1i6pA1 ILE 116 HG23 0.02 0.04 -0.23 -0.04 0.93 0.72 1i6pA1 ILE 116 HD13 -0.07 -0.01 0.05 -0.04 0.88 0.81 1i6pA1 ASN 117 H 0.05 0.52 -0.36 -0.55 8.53 8.20 1i6pA1 ASN 117 HA 0.07 0.04 0.33 -0.75 4.76 4.44 1i6pA1 ASN 117 HB2 0.04 0.14 0.10 -0.04 2.88 3.12 1i6pA1 ASN 117 HB3 0.04 0.05 0.00 -0.04 2.79 2.84 1i6pA1 ASN 117 HD21 0.02 0.33 0.05 -0.04 7.03 7.39 1i6pA1 ASN 117 HD22 0.04 -0.03 0.01 -0.04 7.74 7.71 1i6pA1 ASN 118 H 0.09 0.45 -0.24 -0.55 8.53 8.28 1i6pA1 ASN 118 HA 0.04 0.10 0.46 -0.75 4.76 4.61 1i6pA1 ASN 118 HB2 0.13 0.06 0.13 -0.04 2.88 3.16 1i6pA1 ASN 118 HB3 0.08 -0.01 0.02 -0.04 2.79 2.84 1i6pA1 ASN 118 HD21 0.04 -0.03 0.02 -0.04 7.03 7.02 1i6pA1 ASN 118 HD22 0.07 0.14 0.16 -0.04 7.74 8.07 1i6pA1 TRP 119 H 0.31 0.22 -0.10 -0.55 7.97 7.85 1i6pA1 TRP 119 HA 0.14 0.04 0.47 -0.75 4.62 4.51 1i6pA1 TRP 119 HB2 0.05 -0.02 0.13 -0.04 3.23 3.35 1i6pA1 TRP 119 HB3 0.03 0.16 0.19 -0.04 3.23 3.57 1i6pA1 TRP 119 HD1 0.03 0.00 -0.18 -0.04 7.22 7.04 1i6pA1 TRP 119 HE1 0.02 0.53 0.09 -0.04 10.20 10.80 1i6pA1 TRP 119 HE3 0.06 0.04 0.02 -0.04 7.59 7.67 1i6pA1 TRP 119 HZ2 0.03 -0.03 -0.02 -0.04 7.44 7.37 1i6pA1 TRP 119 HZ3 0.03 -0.00 0.02 -0.04 7.13 7.13 1i6pA1 TRP 119 HH2 0.04 -0.03 0.01 -0.04 7.19 7.17 1i6pA1 LEU 120 H 0.23 0.49 -0.15 -0.55 8.37 8.39 1i6pA1 LEU 120 HA 0.09 -0.00 0.39 -0.75 4.35 4.07 1i6pA1 LEU 120 HB2 0.07 0.15 0.04 -0.04 1.64 1.86 1i6pA1 LEU 120 HB3 0.04 -0.02 0.05 -0.04 1.64 1.67 1i6pA1 LEU 120 HG 0.20 0.13 -0.03 -0.04 1.64 1.89 1i6pA1 LEU 120 HD13 0.05 -0.01 -0.16 -0.04 0.93 0.77 1i6pA1 LEU 120 HD23 0.18 -0.00 -0.07 -0.04 0.89 0.96 1i6pA1 LEU 121 H -0.02 0.38 -0.49 -0.55 8.37 7.69 1i6pA1 LEU 121 HA -0.06 0.06 0.47 -0.75 4.35 4.07 1i6pA1 LEU 121 HB2 -0.18 0.17 0.11 -0.04 1.64 1.70 1i6pA1 LEU 121 HB3 -0.12 -0.04 0.06 -0.04 1.64 1.49 1i6pA1 LEU 121 HG -0.01 0.29 0.13 -0.04 1.64 2.02 1i6pA1 LEU 121 HD13 -0.02 -0.01 0.03 -0.04 0.93 0.88 1i6pA1 LEU 121 HD23 0.02 -0.01 0.03 -0.04 0.89 0.89 1i6pA1 HIS 122 H -0.14 0.41 -0.32 -0.55 8.41 7.81 1i6pA1 HIS 122 HA -0.12 0.07 0.44 -0.75 4.63 4.27 1i6pA1 HIS 122 HB2 -0.34 0.14 0.10 -0.04 3.26 3.12 1i6pA1 HIS 122 HB3 -0.24 -0.03 0.00 -0.04 3.20 2.89 1i6pA1 HIS 122 HD2 -0.49 0.12 0.14 -0.04 6.97 6.70 1i6pA1 HIS 122 HE1 -0.10 -0.01 0.00 -0.04 7.75 7.60 1i6pA1 ILE 123 H -0.04 0.34 -0.30 -0.55 8.25 7.71 1i6pA1 ILE 123 HA -0.01 0.07 0.53 -0.75 4.18 4.01 1i6pA1 ILE 123 HB -0.03 0.21 0.14 -0.04 1.89 2.18 1i6pA1 ILE 123 HG12 -0.01 0.02 -0.04 -0.04 1.49 1.42 1i6pA1 ILE 123 HG13 -0.03 -0.04 -0.03 -0.04 1.21 1.06 1i6pA1 ILE 123 HG23 -0.04 -0.01 -0.08 -0.04 0.93 0.76 1i6pA1 ILE 123 HD13 0.04 -0.02 -0.12 -0.04 0.88 0.75 1i6pA1 ARG 124 H -0.09 0.33 -0.06 -0.55 8.46 8.09 1i6pA1 ARG 124 HA -0.06 0.06 0.41 -0.75 4.34 3.99 1i6pA1 ARG 124 HB2 -0.17 0.06 0.18 -0.04 1.90 1.93 1i6pA1 ARG 124 HB3 -0.43 -0.01 0.05 -0.04 1.80 1.37 1i6pA1 ARG 124 HG2 0.01 0.18 0.09 -0.04 1.67 1.92 1i6pA1 ARG 124 HG3 -0.05 -0.05 0.10 -0.04 1.67 1.62 1i6pA1 ARG 124 HD2 0.04 0.06 0.06 -0.04 3.22 3.33 1i6pA1 ARG 124 HD3 0.02 -0.10 0.03 -0.04 3.22 3.13 1i6pA1 ASP 125 H -0.16 0.43 -0.34 -0.55 8.40 7.77 1i6pA1 ASP 125 HA -0.17 0.04 0.41 -0.75 4.63 4.14 1i6pA1 ASP 125 HB2 -0.03 0.18 0.11 -0.04 2.71 2.94 1i6pA1 ASP 125 HB3 0.01 -0.04 0.01 -0.04 2.70 2.64 1i6pA1 ILE 126 H -0.02 0.29 -0.38 -0.55 8.25 7.58 1i6pA1 ILE 126 HA 0.08 0.03 0.42 -0.75 4.18 3.96 1i6pA1 ILE 126 HB 0.08 0.17 0.16 -0.04 1.89 2.26 1i6pA1 ILE 126 HG12 0.08 -0.03 0.01 -0.04 1.49 1.52 1i6pA1 ILE 126 HG13 0.03 0.18 0.12 -0.04 1.21 1.50 1i6pA1 ILE 126 HG23 0.21 -0.02 -0.19 -0.04 0.93 0.90 1i6pA1 ILE 126 HD13 0.03 -0.04 0.00 -0.04 0.88 0.83 1i6pA1 TRP 127 H 0.14 0.44 -0.14 -0.55 7.97 7.87 1i6pA1 TRP 127 HA 0.05 -0.00 0.34 -0.75 4.62 4.25 1i6pA1 TRP 127 HB2 -0.07 -0.03 0.05 -0.04 3.23 3.14 1i6pA1 TRP 127 HB3 -0.25 0.15 0.15 -0.04 3.23 3.24 1i6pA1 TRP 127 HD1 0.06 -0.03 -0.00 -0.04 7.22 7.20 1i6pA1 TRP 127 HE1 0.06 -0.01 -0.05 -0.04 10.20 10.16 1i6pA1 TRP 127 HE3 -0.05 0.01 0.02 -0.04 7.59 7.53 1i6pA1 TRP 127 HZ2 0.07 -0.02 -0.03 -0.04 7.44 7.41 1i6pA1 TRP 127 HZ3 0.23 0.02 0.02 -0.04 7.13 7.37 1i6pA1 TRP 127 HH2 0.10 0.01 -0.00 -0.04 7.19 7.25 1i6pA1 PHE 128 H -0.13 0.52 -0.22 -0.55 8.34 7.95 1i6pA1 PHE 128 HA -0.37 0.02 0.42 -0.75 4.62 3.94 1i6pA1 PHE 128 HB2 -0.05 0.10 0.13 -0.04 3.15 3.29 1i6pA1 PHE 128 HB3 -0.13 -0.05 0.02 -0.04 3.06 2.86 1i6pA1 PHE 128 HD2 -0.29 -0.05 -0.07 -0.04 7.28 6.83 1i6pA1 PHE 128 HE2 -0.02 -0.02 -0.04 -0.04 7.38 7.26 1i6pA1 PHE 128 HZ 0.11 -0.01 -0.02 -0.04 7.32 7.36 1i6pA1 LYS 129 H 0.06 0.48 -0.16 -0.55 8.42 8.24 1i6pA1 LYS 129 HA -0.07 -0.01 0.39 -0.75 4.32 3.88 1i6pA1 LYS 129 HB2 -0.05 0.05 0.16 -0.04 1.87 1.99 1i6pA1 LYS 129 HB3 -0.15 0.14 0.19 -0.04 1.79 1.93 1i6pA1 LYS 129 HG2 -0.77 -0.01 -0.18 -0.04 1.46 0.47 1i6pA1 LYS 129 HG3 -0.18 -0.04 0.06 -0.04 1.46 1.25 1i6pA1 LYS 129 HD2 -0.02 -0.02 -0.01 -0.04 1.69 1.60 1i6pA1 LYS 129 HD3 -0.04 -0.01 -0.01 -0.04 1.68 1.58 1i6pA1 LYS 129 HE2 0.00 0.00 -0.04 -0.04 2.99 2.92 1i6pA1 LYS 129 HE3 -0.02 -0.01 -0.01 -0.04 2.99 2.91 1i6pA1 HIS 130 H 0.06 0.47 -0.33 -0.55 8.41 8.07 1i6pA1 HIS 130 HA 0.02 0.14 0.86 -0.75 4.63 4.89 1i6pA1 HIS 130 HB2 0.08 0.08 0.06 -0.04 3.26 3.44 1i6pA1 HIS 130 HB3 0.04 -0.09 0.15 -0.04 3.20 3.25 1i6pA1 HIS 130 HD2 0.07 0.09 -0.02 -0.04 6.97 7.06 1i6pA1 HIS 130 HE1 -0.01 -0.00 -0.05 -0.04 7.75 7.65 1i6pA1 SER 131 H -0.03 0.52 -0.41 -0.55 8.46 7.99 1i6pA1 SER 131 HA -0.07 0.07 0.39 -0.75 4.49 4.12 1i6pA1 SER 131 HB2 -0.10 -0.01 0.16 -0.04 3.95 3.96 1i6pA1 SER 131 HB3 -0.13 -0.06 -0.00 -0.04 3.93 3.70 1i6pA1 SER 132 H -0.02 0.17 -0.09 -0.55 8.46 7.97 1i6pA1 SER 132 HA -0.01 0.07 0.36 -0.75 4.49 4.16 1i6pA1 SER 132 HB2 0.00 -0.02 0.06 -0.04 3.95 3.95 1i6pA1 SER 132 HB3 -0.00 0.05 -0.03 -0.04 3.93 3.91 1i6pA1 LEU 133 H 0.05 0.07 -0.27 -0.55 8.37 7.68 1i6pA1 LEU 133 HA 0.03 0.08 0.35 -0.75 4.35 4.05 1i6pA1 LEU 133 HB2 0.07 -0.04 0.07 -0.04 1.64 1.69 1i6pA1 LEU 133 HB3 0.10 0.10 0.10 -0.04 1.64 1.90 1i6pA1 LEU 133 HG 0.00 0.04 -0.09 -0.04 1.64 1.55 1i6pA1 LEU 133 HD13 -0.04 -0.01 -0.01 -0.04 0.93 0.83 1i6pA1 LEU 133 HD23 0.00 -0.00 -0.36 -0.04 0.89 0.49 1i6pA1 LEU 134 H 0.08 0.55 -0.14 -0.55 8.37 8.32 1i6pA1 LEU 134 HA 0.07 0.02 0.39 -0.75 4.35 4.07 1i6pA1 LEU 134 HB2 0.13 0.14 0.12 -0.04 1.64 2.00 1i6pA1 LEU 134 HB3 0.17 -0.09 0.01 -0.04 1.64 1.68 1i6pA1 LEU 134 HG 0.16 0.12 0.02 -0.04 1.64 1.89 1i6pA1 LEU 134 HD13 0.40 -0.01 -0.06 -0.04 0.93 1.21 1i6pA1 LEU 134 HD23 0.10 -0.03 -0.04 -0.04 0.89 0.88 1i6pA1 GLY 135 H 0.04 0.52 -0.15 -0.55 8.43 8.29 1i6pA1 GLY 135 HA2 0.05 0.01 0.44 -0.51 4.01 4.00 1i6pA1 GLY 135 HA3 0.02 -0.02 0.34 -0.51 4.01 3.84 1i6pA1 GLU 136 H 0.03 0.32 -0.78 -0.55 8.60 7.62 1i6pA1 GLU 136 HA 0.01 0.05 0.67 -0.75 4.29 4.26 1i6pA1 GLU 136 HB2 0.01 0.04 0.06 -0.04 2.09 2.16 1i6pA1 GLU 136 HB3 0.01 0.17 0.09 -0.04 1.99 2.21 1i6pA1 GLU 136 HG2 0.00 0.03 0.16 -0.04 2.34 2.49 1i6pA1 GLU 136 HG3 0.00 -0.07 0.10 -0.04 2.34 2.33 1i6pA1 MET 137 H 0.03 0.39 -0.29 -0.55 8.47 8.06 1i6pA1 MET 137 HA 0.01 0.22 0.92 -0.75 4.52 4.92 1i6pA1 MET 137 HB2 0.02 0.03 0.02 -0.04 2.15 2.18 1i6pA1 MET 137 HB3 0.01 -0.07 -0.00 -0.04 2.03 1.92 1i6pA1 MET 137 HG2 0.00 0.04 -0.02 -0.04 2.63 2.62 1i6pA1 MET 137 HG3 0.01 0.07 -0.37 -0.04 2.56 2.23 1i6pA1 MET 137 HE3 -0.00 0.05 -0.20 -0.04 2.10 1.90 1i6pA1 PRO 138 HA 0.01 0.04 0.45 -0.51 4.44 4.43 1i6pA1 PRO 138 HB2 -0.00 -0.13 0.02 -0.04 2.28 2.12 1i6pA1 PRO 138 HB3 -0.00 0.09 0.13 -0.04 2.02 2.20 1i6pA1 PRO 138 HG2 -0.01 -0.11 0.07 -0.04 2.03 1.95 1i6pA1 PRO 138 HG3 -0.01 0.10 0.08 -0.04 2.03 2.16 1i6pA1 PRO 138 HD2 0.00 0.16 0.21 -0.04 3.68 4.01 1i6pA1 PRO 138 HD3 -0.00 0.20 0.18 -0.04 3.65 3.99 1i6pA1 GLN 139 H 0.01 0.16 0.21 -0.55 8.47 8.31 1i6pA1 GLN 139 HA 0.03 0.16 0.43 -0.75 4.36 4.23 1i6pA1 GLN 139 HB2 0.02 0.09 0.18 -0.04 2.15 2.41 1i6pA1 GLN 139 HB3 0.01 -0.06 0.15 -0.04 2.02 2.08 1i6pA1 GLN 139 HG2 0.04 0.03 0.07 -0.04 2.40 2.49 1i6pA1 GLN 139 HG3 0.03 0.03 0.02 -0.04 2.39 2.44 1i6pA1 GLN 139 HE21 0.00 -0.03 -0.07 -0.04 6.97 6.83 1i6pA1 GLN 139 HE22 0.02 0.03 -0.02 -0.04 7.69 7.68 1i6pA1 GLU 140 H -0.00 0.12 -0.11 -0.55 8.60 8.06 1i6pA1 GLU 140 HA -0.01 0.06 0.38 -0.75 4.29 3.96 1i6pA1 GLU 140 HB2 -0.01 0.01 0.10 -0.04 2.09 2.15 1i6pA1 GLU 140 HB3 -0.02 0.04 0.00 -0.04 1.99 1.97 1i6pA1 GLU 140 HG2 -0.04 -0.01 -0.01 -0.04 2.34 2.25 1i6pA1 GLU 140 HG3 -0.03 -0.01 0.10 -0.04 2.34 2.36 1i6pA1 ARG 141 H -0.00 0.45 -0.57 -0.55 8.46 7.78 1i6pA1 ARG 141 HA -0.03 0.10 0.89 -0.75 4.34 4.55 1i6pA1 ARG 141 HB2 -0.01 0.22 0.01 -0.04 1.90 2.08 1i6pA1 ARG 141 HB3 -0.02 -0.04 0.09 -0.04 1.80 1.79 1i6pA1 ARG 141 HG2 -0.05 -0.03 -0.10 -0.04 1.67 1.46 1i6pA1 ARG 141 HG3 -0.03 -0.08 -0.14 -0.04 1.67 1.38 1i6pA1 ARG 141 HD2 -0.02 0.08 0.01 -0.04 3.22 3.25 1i6pA1 ARG 141 HD3 -0.03 0.00 -0.00 -0.04 3.22 3.15 1i6pA1 ARG 142 H 0.02 0.50 -0.08 -0.55 8.46 8.34 1i6pA1 ARG 142 HA 0.05 0.11 0.43 -0.75 4.34 4.17 1i6pA1 ARG 142 HB2 0.05 0.06 0.16 -0.04 1.90 2.13 1i6pA1 ARG 142 HB3 0.10 -0.04 0.00 -0.04 1.80 1.83 1i6pA1 ARG 142 HG2 0.08 0.10 0.01 -0.04 1.67 1.82 1i6pA1 ARG 142 HG3 0.04 0.13 -0.05 -0.04 1.67 1.75 1i6pA1 ARG 142 HD2 0.07 -0.10 0.06 -0.04 3.22 3.21 1i6pA1 ARG 142 HD3 0.13 -0.07 -0.06 -0.04 3.22 3.19 1i6pA1 LEU 143 H -0.00 0.24 -0.11 -0.55 8.37 7.94 1i6pA1 LEU 143 HA -0.05 0.11 0.42 -0.75 4.35 4.08 1i6pA1 LEU 143 HB2 -0.04 0.09 0.08 -0.04 1.64 1.73 1i6pA1 LEU 143 HB3 -0.02 0.01 0.03 -0.04 1.64 1.61 1i6pA1 LEU 143 HG -0.05 -0.12 -0.10 -0.04 1.64 1.33 1i6pA1 LEU 143 HD13 -0.14 0.01 -0.05 -0.04 0.93 0.71 1i6pA1 LEU 143 HD23 -0.06 0.01 -0.02 -0.04 0.89 0.79 1i6pA1 ASP 144 H 0.01 0.22 -0.24 -0.55 8.40 7.84 1i6pA1 ASP 144 HA 0.18 -0.07 0.46 -0.75 4.63 4.44 1i6pA1 ASP 144 HB2 -0.03 0.16 0.10 -0.04 2.71 2.90 1i6pA1 ASP 144 HB3 -0.01 0.04 -0.03 -0.04 2.70 2.66 1i6pA1 THR 145 H 0.04 0.47 -0.27 -0.55 8.28 7.97 1i6pA1 THR 145 HA 0.06 0.04 0.42 -0.75 4.39 4.15 1i6pA1 THR 145 HB 0.04 0.12 0.12 -0.04 4.32 4.56 1i6pA1 THR 145 HG23 0.01 -0.00 -0.10 -0.04 1.22 1.08 1i6pA1 LEU 146 H 0.03 0.52 -0.18 -0.55 8.37 8.19 1i6pA1 LEU 146 HA 0.05 0.06 0.39 -0.75 4.35 4.09 1i6pA1 LEU 146 HB2 0.04 0.11 0.10 -0.04 1.64 1.84 1i6pA1 LEU 146 HB3 -0.03 0.08 0.14 -0.04 1.64 1.78 1i6pA1 LEU 146 HG -0.02 -0.10 -0.20 -0.04 1.64 1.27 1i6pA1 LEU 146 HD13 0.14 0.00 -0.04 -0.04 0.93 0.99 1i6pA1 LEU 146 HD23 -0.22 0.01 -0.06 -0.04 0.89 0.57 1i6pA1 CYS 147 H 0.01 0.44 -0.30 -0.55 8.50 8.11 1i6pA1 CYS 147 HA -0.05 -0.05 0.39 -0.75 4.58 4.11 1i6pA1 CYS 147 HB2 -0.05 -0.06 0.14 -0.04 2.97 2.96 1i6pA1 CYS 147 HB3 0.03 0.32 0.14 -0.04 2.97 3.42 1i6pA1 GLU 148 H 0.04 0.40 -0.34 -0.55 8.60 8.16 1i6pA1 GLU 148 HA -0.01 -0.01 0.46 -0.75 4.29 3.98 1i6pA1 GLU 148 HB2 0.04 0.17 0.12 -0.04 2.09 2.37 1i6pA1 GLU 148 HB3 0.04 -0.01 -0.01 -0.04 1.99 1.97 1i6pA1 GLU 148 HG2 0.13 -0.09 -0.07 -0.04 2.34 2.26 1i6pA1 GLU 148 HG3 0.21 0.23 0.05 -0.04 2.34 2.79 1i6pA1 LEU 149 H -0.01 0.67 -0.01 -0.55 8.37 8.48 1i6pA1 LEU 149 HA -0.07 0.03 0.39 -0.75 4.35 3.95 1i6pA1 LEU 149 HB2 -0.01 0.05 0.16 -0.04 1.64 1.79 1i6pA1 LEU 149 HB3 -0.10 -0.04 -0.03 -0.04 1.64 1.43 1i6pA1 LEU 149 HG -0.10 0.09 0.01 -0.04 1.64 1.60 1i6pA1 LEU 149 HD13 -0.08 -0.01 -0.09 -0.04 0.93 0.70 1i6pA1 LEU 149 HD23 -0.54 -0.01 -0.01 -0.04 0.89 0.29 1i6pA1 ASN 150 H 0.01 0.67 -0.25 -0.55 8.53 8.41 1i6pA1 ASN 150 HA 0.04 -0.01 0.37 -0.75 4.76 4.41 1i6pA1 ASN 150 HB2 0.01 0.03 0.09 -0.04 2.88 2.96 1i6pA1 ASN 150 HB3 -0.01 0.11 0.13 -0.04 2.79 2.98 1i6pA1 ASN 150 HD21 0.02 0.24 -0.05 -0.04 7.03 7.19 1i6pA1 ASN 150 HD22 -0.00 -0.08 -0.02 -0.04 7.74 7.59 1i6pA1 VAL 151 H 0.01 0.39 -0.19 -0.55 8.24 7.90 1i6pA1 VAL 151 HA 0.02 0.02 0.39 -0.75 4.13 3.80 1i6pA1 VAL 151 HB 0.03 0.16 0.15 -0.04 2.12 2.42 1i6pA1 VAL 151 HG13 0.03 0.00 -0.09 -0.04 0.97 0.87 1i6pA1 VAL 151 HG23 -0.01 0.05 0.10 -0.04 0.95 1.04 1i6pA1 MET 152 H 0.05 0.57 -0.14 -0.55 8.47 8.40 1i6pA1 MET 152 HA 0.13 -0.02 0.40 -0.75 4.52 4.26 1i6pA1 MET 152 HB2 0.06 0.11 0.12 -0.04 2.15 2.41 1i6pA1 MET 152 HB3 0.14 -0.02 0.03 -0.04 2.03 2.14 1i6pA1 MET 152 HG2 0.07 -0.07 -0.00 -0.04 2.63 2.58 1i6pA1 MET 152 HG3 0.03 0.24 0.03 -0.04 2.56 2.82 1i6pA1 MET 152 HE3 -0.01 0.05 -0.02 -0.04 2.10 2.08 1i6pA1 GLU 153 H 0.11 0.64 -0.15 -0.55 8.60 8.65 1i6pA1 GLU 153 HA 0.20 0.03 0.48 -0.75 4.29 4.25 1i6pA1 GLU 153 HB2 0.09 0.11 0.15 -0.04 2.09 2.40 1i6pA1 GLU 153 HB3 0.10 -0.09 0.04 -0.04 1.99 2.01 1i6pA1 GLU 153 HG2 0.20 0.21 0.06 -0.04 2.34 2.77 1i6pA1 GLU 153 HG3 0.20 -0.06 -0.01 -0.04 2.34 2.43 1i6pA1 GLN 154 H 0.06 0.57 -0.14 -0.55 8.47 8.41 1i6pA1 GLN 154 HA -0.01 -0.00 0.53 -0.75 4.36 4.12 1i6pA1 GLN 154 HB2 0.02 0.14 0.13 -0.04 2.15 2.40 1i6pA1 GLN 154 HB3 -0.00 -0.12 0.05 -0.04 2.02 1.90 1i6pA1 GLN 154 HG2 0.01 0.41 0.06 -0.04 2.40 2.84 1i6pA1 GLN 154 HG3 -0.00 0.23 0.12 -0.04 2.39 2.69 1i6pA1 GLN 154 HE21 -0.07 -0.04 -0.10 -0.04 6.97 6.73 1i6pA1 GLN 154 HE22 -0.01 0.18 0.02 -0.04 7.69 7.84 1i6pA1 VAL 155 H 0.09 0.57 -0.13 -0.55 8.24 8.21 1i6pA1 VAL 155 HA 0.04 -0.01 0.40 -0.75 4.13 3.81 1i6pA1 VAL 155 HB 0.15 0.18 0.14 -0.04 2.12 2.55 1i6pA1 VAL 155 HG13 0.13 -0.00 -0.22 -0.04 0.97 0.84 1i6pA1 VAL 155 HG23 0.04 0.02 -0.09 -0.04 0.95 0.88 1i6pA1 TYR 156 H 0.23 0.47 -0.23 -0.55 8.29 8.21 1i6pA1 TYR 156 HA 0.06 0.02 0.36 -0.75 4.56 4.25 1i6pA1 TYR 156 HB2 -0.13 0.14 0.16 -0.04 3.06 3.19 1i6pA1 TYR 156 HB3 -0.09 0.11 0.14 -0.04 2.98 3.09 1i6pA1 TYR 156 HD2 -0.17 0.02 -0.04 -0.04 7.15 6.92 1i6pA1 TYR 156 HE2 -0.12 -0.02 -0.06 -0.04 6.85 6.61 1i6pA1 ASN 157 H 0.11 0.58 -0.11 -0.55 8.53 8.56 1i6pA1 ASN 157 HA 0.10 -0.00 0.39 -0.75 4.76 4.50 1i6pA1 ASN 157 HB2 -0.03 0.05 0.25 -0.04 2.88 3.10 1i6pA1 ASN 157 HB3 -0.08 -0.03 0.01 -0.04 2.79 2.65 1i6pA1 ASN 157 HD21 -0.21 -0.08 -0.03 -0.04 7.03 6.66 1i6pA1 ASN 157 HD22 -0.22 0.09 0.03 -0.04 7.74 7.60 1i6pA1 LEU 158 H 0.01 0.70 -0.13 -0.55 8.37 8.40 1i6pA1 LEU 158 HA -0.04 -0.06 0.36 -0.75 4.35 3.86 1i6pA1 LEU 158 HB2 -0.03 -0.02 0.07 -0.04 1.64 1.62 1i6pA1 LEU 158 HB3 -0.02 0.14 0.11 -0.04 1.64 1.83 1i6pA1 LEU 158 HG -0.13 0.03 -0.28 -0.04 1.64 1.22 1i6pA1 LEU 158 HD13 -0.08 -0.04 -0.02 -0.04 0.93 0.75 1i6pA1 LEU 158 HD23 -0.05 -0.01 -0.11 -0.04 0.89 0.69 1i6pA1 GLY 159 H 0.00 0.59 -0.24 -0.55 8.43 8.24 1i6pA1 GLY 159 HA2 -0.23 -0.03 0.32 -0.51 4.01 3.56 1i6pA1 GLY 159 HA3 0.04 0.04 0.25 -0.51 4.01 3.83 1i6pA1 HIS 160 H -0.02 0.38 -0.40 -0.55 8.41 7.83 1i6pA1 HIS 160 HA -0.08 0.11 0.73 -0.75 4.63 4.64 1i6pA1 HIS 160 HB2 -0.18 0.10 0.11 -0.04 3.26 3.25 1i6pA1 HIS 160 HB3 -0.15 -0.10 0.09 -0.04 3.20 3.00 1i6pA1 HIS 160 HD2 -0.89 0.39 0.01 -0.04 6.97 6.43 1i6pA1 HIS 160 HE1 -0.12 -0.03 -0.02 -0.04 7.75 7.54 1i6pA1 SER 161 H -0.06 0.37 -0.30 -0.55 8.46 7.92 1i6pA1 SER 161 HA -0.02 0.05 0.46 -0.75 4.49 4.23 1i6pA1 SER 161 HB2 -0.05 -0.12 0.14 -0.04 3.95 3.88 1i6pA1 SER 161 HB3 -0.04 0.12 0.14 -0.04 3.93 4.11 1i6pA1 THR 162 H -0.04 0.15 0.19 -0.55 8.28 8.03 1i6pA1 THR 162 HA -0.05 0.14 0.42 -0.75 4.39 4.14 1i6pA1 THR 162 HB -0.04 0.03 0.05 -0.04 4.32 4.33 1i6pA1 THR 162 HG23 -0.03 0.02 0.08 -0.04 1.22 1.25 1i6pA1 ILE 163 H -0.08 0.03 -0.24 -0.55 8.25 7.41 1i6pA1 ILE 163 HA -0.10 0.10 0.34 -0.75 4.18 3.77 1i6pA1 ILE 163 HB -0.12 -0.02 0.01 -0.04 1.89 1.72 1i6pA1 ILE 163 HG12 -0.05 0.05 0.01 -0.04 1.49 1.45 1i6pA1 ILE 163 HG13 -0.06 -0.11 0.04 -0.04 1.21 1.04 1i6pA1 ILE 163 HG23 -0.11 0.02 -0.22 -0.04 0.93 0.57 1i6pA1 ILE 163 HD13 -0.04 -0.00 0.02 -0.04 0.88 0.82 1i6pA1 MET 164 H -0.23 0.15 -0.22 -0.55 8.47 7.62 1i6pA1 MET 164 HA -0.56 0.07 0.40 -0.75 4.52 3.67 1i6pA1 MET 164 HB2 -0.45 0.21 0.07 -0.04 2.15 1.94 1i6pA1 MET 164 HB3 -1.27 -0.01 -0.06 -0.04 2.03 0.65 1i6pA1 MET 164 HG2 -0.30 -0.08 -0.06 -0.04 2.63 2.15 1i6pA1 MET 164 HG3 -0.43 -0.02 -0.25 -0.04 2.56 1.82 1i6pA1 MET 164 HE3 -0.96 0.01 -0.16 -0.04 2.10 0.94 1i6pA1 GLN 165 H -0.19 0.48 -0.23 -0.55 8.47 7.98 1i6pA1 GLN 165 HA 0.06 0.01 0.41 -0.75 4.36 4.08 1i6pA1 GLN 165 HB2 -0.05 -0.01 0.10 -0.04 2.15 2.15 1i6pA1 GLN 165 HB3 0.00 -0.07 0.01 -0.04 2.02 1.92 1i6pA1 GLN 165 HG2 -0.09 0.24 -0.04 -0.04 2.40 2.46 1i6pA1 GLN 165 HG3 -0.03 -0.01 -0.08 -0.04 2.39 2.23 1i6pA1 GLN 165 HE21 -0.06 -0.17 -0.01 -0.04 6.97 6.69 1i6pA1 GLN 165 HE22 -0.11 0.86 0.21 -0.04 7.69 8.62 1i6pA1 SER 166 H -0.09 0.57 -0.20 -0.55 8.46 8.19 1i6pA1 SER 166 HA -0.01 0.02 0.45 -0.75 4.49 4.20 1i6pA1 SER 166 HB2 -0.04 -0.04 0.04 -0.04 3.95 3.88 1i6pA1 SER 166 HB3 -0.04 -0.01 0.11 -0.04 3.93 3.94 1i6pA1 ALA 167 H -0.16 0.40 -0.22 -0.55 8.40 7.87 1i6pA1 ALA 167 HA -0.07 0.04 0.39 -0.75 4.34 3.94 1i6pA1 ALA 167 HB3 -0.25 0.03 0.04 -0.04 1.41 1.19 1i6pA1 TRP 168 H -0.08 0.60 -0.08 -0.55 7.97 7.87 1i6pA1 TRP 168 HA -0.05 0.20 0.51 -0.75 4.62 4.53 1i6pA1 TRP 168 HB2 -0.06 0.09 0.15 -0.04 3.23 3.38 1i6pA1 TRP 168 HB3 -0.05 -0.18 0.11 -0.04 3.23 3.07 1i6pA1 TRP 168 HD1 -0.06 0.19 0.07 -0.04 7.22 7.38 1i6pA1 TRP 168 HE1 -0.07 0.54 0.07 -0.04 10.20 10.70 1i6pA1 TRP 168 HE3 -0.10 -0.00 -0.12 -0.04 7.59 7.32 1i6pA1 TRP 168 HZ2 -0.08 0.10 -0.20 -0.04 7.44 7.23 1i6pA1 TRP 168 HZ3 -0.17 0.06 -0.14 -0.04 7.13 6.84 1i6pA1 TRP 168 HH2 -0.09 -0.04 -0.11 -0.04 7.19 6.91 1i6pA1 LYS 169 H 0.12 0.40 -0.31 -0.55 8.42 8.07 1i6pA1 LYS 169 HA 0.07 -0.03 0.48 -0.75 4.32 4.09 1i6pA1 LYS 169 HB2 0.05 0.09 0.17 -0.04 1.87 2.15 1i6pA1 LYS 169 HB3 0.03 0.10 0.19 -0.04 1.79 2.07 1i6pA1 LYS 169 HG2 0.02 0.02 -0.12 -0.04 1.46 1.33 1i6pA1 LYS 169 HG3 0.03 -0.06 0.08 -0.04 1.46 1.47 1i6pA1 LYS 169 HD2 0.02 -0.02 -0.01 -0.04 1.69 1.63 1i6pA1 LYS 169 HD3 0.01 0.00 -0.01 -0.04 1.68 1.64 1i6pA1 LYS 169 HE2 0.01 0.01 -0.01 -0.04 2.99 2.95 1i6pA1 LYS 169 HE3 0.01 -0.02 0.01 -0.04 2.99 2.94 1i6pA1 ARG 170 H 0.03 0.52 -0.13 -0.55 8.46 8.33 1i6pA1 ARG 170 HA 0.01 0.06 0.61 -0.75 4.34 4.27 1i6pA1 ARG 170 HB2 -0.00 -0.05 0.17 -0.04 1.90 1.98 1i6pA1 ARG 170 HB3 -0.00 -0.06 0.10 -0.04 1.80 1.80 1i6pA1 ARG 170 HG2 -0.01 0.21 0.18 -0.04 1.67 2.01 1i6pA1 ARG 170 HG3 -0.00 -0.00 -0.10 -0.04 1.67 1.52 1i6pA1 ARG 170 HD2 -0.02 -0.03 0.01 -0.04 3.22 3.14 1i6pA1 ARG 170 HD3 -0.02 -0.06 -0.01 -0.04 3.22 3.09 1i6pA1 GLY 171 H 0.06 0.28 -0.83 -0.55 8.43 7.39 1i6pA1 GLY 171 HA2 0.05 0.04 0.29 -0.51 4.01 3.88 1i6pA1 GLY 171 HA3 0.02 -0.00 0.45 -0.51 4.01 3.97 1i6pA1 GLN 172 H 0.06 0.52 0.00 -0.55 8.47 8.51 1i6pA1 GLN 172 HA 0.01 0.06 0.54 -0.75 4.36 4.21 1i6pA1 GLN 172 HB2 -0.01 -0.01 0.03 -0.04 2.15 2.11 1i6pA1 GLN 172 HB3 -0.00 -0.09 -0.11 -0.04 2.02 1.78 1i6pA1 GLN 172 HG2 -0.03 0.08 -0.24 -0.04 2.40 2.16 1i6pA1 GLN 172 HG3 -0.03 -0.02 0.03 -0.04 2.39 2.33 1i6pA1 GLN 172 HE21 -0.10 0.35 0.02 -0.04 6.97 7.20 1i6pA1 GLN 172 HE22 -0.08 0.12 -0.11 -0.04 7.69 7.58 1i6pA1 LYS 173 H 0.00 0.15 0.14 -0.55 8.42 8.15 1i6pA1 LYS 173 HA 0.06 0.11 0.72 -0.75 4.32 4.45 1i6pA1 LYS 173 HB2 -0.03 0.02 0.24 -0.04 1.87 2.05 1i6pA1 LYS 173 HB3 -0.03 -0.03 0.07 -0.04 1.79 1.76 1i6pA1 LYS 173 HG2 -0.00 0.05 0.08 -0.04 1.46 1.55 1i6pA1 LYS 173 HG3 -0.01 -0.04 0.06 -0.04 1.46 1.42 1i6pA1 LYS 173 HD2 -0.00 -0.06 0.00 -0.04 1.69 1.59 1i6pA1 LYS 173 HD3 0.01 0.10 -0.14 -0.04 1.68 1.61 1i6pA1 LYS 173 HE2 -0.00 0.12 0.00 -0.04 2.99 3.07 1i6pA1 LYS 173 HE3 -0.00 -0.06 0.01 -0.04 2.99 2.90 1i6pA1 VAL 174 H 0.21 0.33 0.15 -0.55 8.24 8.38 1i6pA1 VAL 174 HA -0.07 0.30 0.80 -0.75 4.13 4.40 1i6pA1 VAL 174 HB -0.04 -0.08 -0.08 -0.04 2.12 1.87 1i6pA1 VAL 174 HG13 -0.09 -0.02 -0.32 -0.04 0.97 0.51 1i6pA1 VAL 174 HG23 -0.08 0.04 -0.42 -0.04 0.95 0.46 1i6pA1 THR 175 H -0.10 0.67 0.29 -0.55 8.28 8.59 1i6pA1 THR 175 HA 0.12 0.33 1.18 -0.75 4.39 5.27 1i6pA1 THR 175 HB 0.16 -0.03 0.12 -0.04 4.32 4.53 1i6pA1 THR 175 HG23 -0.22 -0.02 -0.20 -0.04 1.22 0.73 1i6pA1 ILE 176 H 0.03 0.61 0.37 -0.55 8.25 8.71 1i6pA1 ILE 176 HA -0.05 0.25 1.07 -0.75 4.18 4.70 1i6pA1 ILE 176 HB 0.09 -0.06 0.13 -0.04 1.89 2.01 1i6pA1 ILE 176 HG12 -0.02 -0.00 -0.16 -0.04 1.49 1.27 1i6pA1 ILE 176 HG13 0.20 0.08 -0.14 -0.04 1.21 1.31 1i6pA1 ILE 176 HG23 -0.01 -0.00 -0.06 -0.04 0.93 0.82 1i6pA1 ILE 176 HD13 0.01 -0.01 -0.11 -0.04 0.88 0.72 1i6pA1 HIS 177 H -0.09 0.68 0.45 -0.55 8.41 8.90 1i6pA1 HIS 177 HA -0.01 0.08 0.90 -0.75 4.63 4.85 1i6pA1 HIS 177 HB2 -0.81 -0.03 0.04 -0.04 3.26 2.43 1i6pA1 HIS 177 HB3 -0.39 -0.06 -0.02 -0.04 3.20 2.69 1i6pA1 HIS 177 HD2 -0.03 0.09 -0.21 -0.04 6.97 6.77 1i6pA1 HIS 177 HE1 0.21 0.02 -0.11 -0.04 7.75 7.82 1i6pA1 GLY 178 H 0.14 0.08 0.09 -0.55 8.43 8.19 1i6pA1 GLY 178 HA2 -0.04 0.33 1.09 -0.51 4.01 4.88 1i6pA1 GLY 178 HA3 0.09 0.02 0.31 -0.51 4.01 3.92 1i6pA1 TRP 179 H 0.04 0.66 0.34 -0.55 7.97 8.46 1i6pA1 TRP 179 HA 0.02 0.24 1.17 -0.75 4.62 5.30 1i6pA1 TRP 179 HB2 -0.11 -0.01 -0.04 -0.04 3.23 3.03 1i6pA1 TRP 179 HB3 0.03 -0.03 0.05 -0.04 3.23 3.24 1i6pA1 TRP 179 HD1 0.05 0.09 -0.40 -0.04 7.22 6.93 1i6pA1 TRP 179 HE1 0.05 -0.01 -0.08 -0.04 10.20 10.12 1i6pA1 TRP 179 HE3 -0.03 -0.02 -0.14 -0.04 7.59 7.36 1i6pA1 TRP 179 HZ2 -0.21 0.03 -0.09 -0.04 7.44 7.13 1i6pA1 TRP 179 HZ3 0.18 0.03 -0.11 -0.04 7.13 7.18 1i6pA1 TRP 179 HH2 -0.09 0.06 -0.09 -0.04 7.19 7.02 1i6pA1 ALA 180 H 0.21 0.44 0.39 -0.55 8.40 8.89 1i6pA1 ALA 180 HA 0.04 0.30 0.65 -0.75 4.34 4.58 1i6pA1 ALA 180 HB3 -0.22 0.00 -0.11 -0.04 1.41 1.05 1i6pA1 TYR 181 H -0.22 0.36 0.34 -0.55 8.29 8.22 1i6pA1 TYR 181 HA 0.16 0.37 0.81 -0.75 4.56 5.14 1i6pA1 TYR 181 HB2 0.07 0.05 -0.24 -0.04 3.06 2.90 1i6pA1 TYR 181 HB3 0.12 -0.01 -0.29 -0.04 2.98 2.76 1i6pA1 TYR 181 HD2 0.15 0.05 -0.26 -0.04 7.15 7.05 1i6pA1 TYR 181 HE2 0.11 -0.01 -0.19 -0.04 6.85 6.72 1i6pA1 GLY 182 H 0.27 0.28 0.19 -0.55 8.43 8.62 1i6pA1 GLY 182 HA2 0.29 0.18 1.02 -0.51 4.01 4.98 1i6pA1 GLY 182 HA3 0.49 0.06 0.36 -0.51 4.01 4.41 1i6pA1 ILE 183 H 0.24 0.24 0.16 -0.55 8.25 8.35 1i6pA1 ILE 183 HA 0.17 0.15 0.51 -0.75 4.18 4.26 1i6pA1 ILE 183 HB 0.16 -0.00 0.12 -0.04 1.89 2.12 1i6pA1 ILE 183 HG12 0.12 0.03 -0.01 -0.04 1.49 1.59 1i6pA1 ILE 183 HG13 0.12 0.09 0.01 -0.04 1.21 1.38 1i6pA1 ILE 183 HG23 0.10 0.02 -0.09 -0.04 0.93 0.92 1i6pA1 ILE 183 HD13 0.26 -0.01 -0.18 -0.04 0.88 0.90 1i6pA1 HIS 184 H 0.34 -0.03 -0.29 -0.55 8.41 7.88 1i6pA1 HIS 184 HA 0.04 0.18 0.50 -0.75 4.63 4.60 1i6pA1 HIS 184 HB2 0.01 0.09 0.04 -0.04 3.26 3.36 1i6pA1 HIS 184 HB3 0.02 -0.01 0.05 -0.04 3.20 3.22 1i6pA1 HIS 184 HD2 -0.00 0.08 -0.11 -0.04 6.97 6.89 1i6pA1 HIS 184 HE1 0.01 -0.01 0.01 -0.04 7.75 7.71 1i6pA1 ASP 185 H -0.39 -0.11 -0.18 -0.55 8.40 7.18 1i6pA1 ASP 185 HA -0.06 0.25 0.58 -0.75 4.63 4.65 1i6pA1 ASP 185 HB2 -0.07 0.06 0.10 -0.04 2.71 2.76 1i6pA1 ASP 185 HB3 -0.05 0.12 -0.15 -0.04 2.70 2.58 1i6pA1 GLY 186 H -0.07 0.21 0.15 -0.55 8.43 8.18 1i6pA1 GLY 186 HA2 0.07 0.01 0.30 -0.51 4.01 3.88 1i6pA1 GLY 186 HA3 -0.03 0.11 0.36 -0.51 4.01 3.94 1i6pA1 LEU 187 H -0.07 -0.09 -0.32 -0.55 8.37 7.34 1i6pA1 LEU 187 HA -0.03 0.19 0.64 -0.75 4.35 4.39 1i6pA1 LEU 187 HB2 -0.05 0.04 -0.04 -0.04 1.64 1.55 1i6pA1 LEU 187 HB3 -0.01 -0.11 0.05 -0.04 1.64 1.52 1i6pA1 LEU 187 HG -0.03 0.16 -0.12 -0.04 1.64 1.62 1i6pA1 LEU 187 HD13 -0.04 0.01 0.03 -0.04 0.93 0.88 1i6pA1 LEU 187 HD23 -0.01 -0.01 -0.03 -0.04 0.89 0.80 1i6pA1 LEU 188 H -0.06 0.21 0.19 -0.55 8.37 8.16 1i6pA1 LEU 188 HA 0.08 0.04 0.49 -0.75 4.35 4.21 1i6pA1 LEU 188 HB2 -0.26 0.04 0.12 -0.04 1.64 1.49 1i6pA1 LEU 188 HB3 -0.48 -0.05 -0.08 -0.04 1.64 0.99 1i6pA1 LEU 188 HG -0.01 0.10 -0.02 -0.04 1.64 1.66 1i6pA1 LEU 188 HD13 -0.10 0.01 -0.10 -0.04 0.93 0.69 1i6pA1 LEU 188 HD23 0.33 -0.03 -0.15 -0.04 0.89 1.01 1i6pA1 ARG 189 H 0.04 0.51 0.38 -0.55 8.46 8.84 1i6pA1 ARG 189 HA -0.05 0.15 0.92 -0.75 4.34 4.61 1i6pA1 ARG 189 HB2 0.14 0.03 -0.05 -0.04 1.90 1.98 1i6pA1 ARG 189 HB3 0.15 -0.07 0.15 -0.04 1.80 2.00 1i6pA1 ARG 189 HG2 0.09 0.02 -0.23 -0.04 1.67 1.51 1i6pA1 ARG 189 HG3 0.05 0.04 -0.00 -0.04 1.67 1.72 1i6pA1 ARG 189 HD2 0.14 -0.01 -0.07 -0.04 3.22 3.23 1i6pA1 ARG 189 HD3 0.27 -0.07 -0.10 -0.04 3.22 3.27 1i6pA1 ASP 190 H -0.11 0.22 0.12 -0.55 8.40 8.08 1i6pA1 ASP 190 HA 0.13 0.08 0.72 -0.75 4.63 4.81 1i6pA1 ASP 190 HB2 -0.19 0.05 0.10 -0.04 2.71 2.64 1i6pA1 ASP 190 HB3 0.03 0.06 0.20 -0.04 2.70 2.95 1i6pA1 LEU 191 H 0.28 0.67 0.45 -0.55 8.37 9.21 1i6pA1 LEU 191 HA 0.10 0.13 0.44 -0.75 4.35 4.26 1i6pA1 LEU 191 HB2 0.15 -0.00 0.08 -0.04 1.64 1.82 1i6pA1 LEU 191 HB3 0.08 0.02 0.10 -0.04 1.64 1.80 1i6pA1 LEU 191 HG 0.15 0.05 -0.07 -0.04 1.64 1.73 1i6pA1 LEU 191 HD13 0.06 -0.02 -0.08 -0.04 0.93 0.85 1i6pA1 LEU 191 HD23 0.10 -0.01 -0.14 -0.04 0.89 0.80 1i6pA1 ASP 192 H 0.21 -0.05 -0.56 -0.55 8.40 7.45 1i6pA1 ASP 192 HA 0.19 -0.08 0.30 -0.75 4.63 4.28 1i6pA1 ASP 192 HB2 0.14 0.06 -0.13 -0.04 2.71 2.74 1i6pA1 ASP 192 HB3 0.16 0.17 -0.01 -0.04 2.70 2.98 1i6pA1 VAL 193 H 0.18 -0.02 -0.10 -0.55 8.24 7.75 1i6pA1 VAL 193 HA 0.16 0.32 0.81 -0.75 4.13 4.66 1i6pA1 VAL 193 HB 0.17 0.01 0.04 -0.04 2.12 2.30 1i6pA1 VAL 193 HG13 0.11 0.09 -0.11 -0.04 0.97 1.01 1i6pA1 VAL 193 HG23 0.13 -0.03 -0.11 -0.04 0.95 0.89 1i6pA1 THR 194 H 0.14 -0.02 -0.15 -0.55 8.28 7.70 1i6pA1 THR 194 HA -0.01 0.28 0.54 -0.75 4.39 4.45 1i6pA1 THR 194 HB 0.09 0.00 0.07 -0.04 4.32 4.43 1i6pA1 THR 194 HG23 -0.07 0.02 -0.17 -0.04 1.22 0.96 1i6pA1 ALA 195 H -0.02 0.47 0.37 -0.55 8.40 8.67 1i6pA1 ALA 195 HA -0.07 0.07 0.89 -0.75 4.34 4.48 1i6pA1 ALA 195 HB3 0.06 0.03 0.02 -0.04 1.41 1.48 1i6pA1 THR 196 H -0.26 0.03 0.20 -0.55 8.28 7.69 1i6pA1 THR 196 HA -0.05 0.34 1.02 -0.75 4.39 4.95 1i6pA1 THR 196 HB -0.13 0.07 0.11 -0.04 4.32 4.34 1i6pA1 THR 196 HG23 -0.03 0.00 -0.14 -0.04 1.22 1.01 1i6pA1 ASN 197 H -0.84 0.03 0.20 -0.55 8.53 7.37 1i6pA1 ASN 197 HA -2.49 0.27 0.45 -0.75 4.76 2.24 1i6pA1 ASN 197 HB2 -0.45 -0.05 0.21 -0.04 2.88 2.56 1i6pA1 ASN 197 HB3 -0.52 0.34 0.05 -0.04 2.79 2.61 1i6pA1 ASN 197 HD21 -0.17 0.00 -0.03 -0.04 7.03 6.79 1i6pA1 ASN 197 HD22 -0.22 0.20 -0.08 -0.04 7.74 7.59 1i6pA1 ARG 198 H -0.38 0.28 0.15 -0.55 8.46 7.96 1i6pA1 ARG 198 HA -0.14 0.14 0.39 -0.75 4.34 3.96 1i6pA1 ARG 198 HB2 -0.07 -0.01 0.15 -0.04 1.90 1.92 1i6pA1 ARG 198 HB3 -0.03 0.03 -0.01 -0.04 1.80 1.75 1i6pA1 ARG 198 HG2 0.05 0.04 0.05 -0.04 1.67 1.77 1i6pA1 ARG 198 HG3 0.12 0.06 0.06 -0.04 1.67 1.87 1i6pA1 ARG 198 HD2 0.59 -0.03 0.05 -0.04 3.22 3.78 1i6pA1 ARG 198 HD3 0.09 -0.01 0.08 -0.04 3.22 3.34 1i6pA1 GLU 199 H -0.20 0.11 -0.14 -0.55 8.60 7.82 1i6pA1 GLU 199 HA -0.05 0.14 0.52 -0.75 4.29 4.15 1i6pA1 GLU 199 HB2 -0.07 0.06 0.09 -0.04 2.09 2.12 1i6pA1 GLU 199 HB3 -0.12 -0.03 0.09 -0.04 1.99 1.89 1i6pA1 GLU 199 HG2 -0.05 -0.01 -0.24 -0.04 2.34 2.00 1i6pA1 GLU 199 HG3 -0.03 0.01 0.03 -0.04 2.34 2.31 1i6pA1 THR 200 H -0.22 0.09 -0.07 -0.55 8.28 7.53 1i6pA1 THR 200 HA -0.06 0.08 0.47 -0.75 4.39 4.12 1i6pA1 THR 200 HB -0.08 0.19 0.17 -0.04 4.32 4.56 1i6pA1 THR 200 HG23 -0.11 0.02 0.05 -0.04 1.22 1.14 1i6pA1 LEU 201 H -0.20 0.39 -0.33 -0.55 8.37 7.69 1i6pA1 LEU 201 HA 0.07 0.07 0.38 -0.75 4.35 4.12 1i6pA1 LEU 201 HB2 -0.03 0.02 0.05 -0.04 1.64 1.63 1i6pA1 LEU 201 HB3 -0.04 0.16 0.14 -0.04 1.64 1.85 1i6pA1 LEU 201 HG 0.17 -0.02 -0.29 -0.04 1.64 1.46 1i6pA1 LEU 201 HD13 0.22 -0.00 -0.02 -0.04 0.93 1.09 1i6pA1 LEU 201 HD23 -0.25 0.02 -0.12 -0.04 0.89 0.51 1i6pA1 GLU 202 H 0.06 0.37 -0.11 -0.55 8.60 8.38 1i6pA1 GLU 202 HA 0.37 0.04 0.42 -0.75 4.29 4.36 1i6pA1 GLU 202 HB2 0.09 0.09 0.17 -0.04 2.09 2.40 1i6pA1 GLU 202 HB3 0.17 -0.04 0.05 -0.04 1.99 2.13 1i6pA1 GLU 202 HG2 0.08 0.22 0.16 -0.04 2.34 2.76 1i6pA1 GLU 202 HG3 0.11 -0.03 0.06 -0.04 2.34 2.44 1i6pA1 GLN 203 H 0.06 0.47 -0.08 -0.55 8.47 8.38 1i6pA1 GLN 203 HA 0.08 0.04 0.47 -0.75 4.36 4.20 1i6pA1 GLN 203 HB2 0.02 0.02 0.10 -0.04 2.15 2.25 1i6pA1 GLN 203 HB3 0.01 -0.02 0.17 -0.04 2.02 2.14 1i6pA1 GLN 203 HG2 0.00 0.01 -0.22 -0.04 2.40 2.15 1i6pA1 GLN 203 HG3 0.02 -0.02 0.02 -0.04 2.39 2.37 1i6pA1 GLN 203 HE21 -0.02 -0.00 -0.02 -0.04 6.97 6.88 1i6pA1 GLN 203 HE22 -0.00 -0.00 -0.01 -0.04 7.69 7.63 1i6pA1 ARG 204 H 0.08 0.74 0.01 -0.55 8.46 8.73 1i6pA1 ARG 204 HA 0.12 0.01 0.48 -0.75 4.34 4.20 1i6pA1 ARG 204 HB2 0.11 0.15 -0.07 -0.04 1.90 2.06 1i6pA1 ARG 204 HB3 0.12 -0.09 0.01 -0.04 1.80 1.80 1i6pA1 ARG 204 HG2 0.01 0.13 0.19 -0.04 1.67 1.96 1i6pA1 ARG 204 HG3 0.02 0.41 -0.03 -0.04 1.67 2.03 1i6pA1 ARG 204 HD2 -0.04 -0.10 -0.08 -0.04 3.22 2.96 1i6pA1 ARG 204 HD3 -0.05 -0.07 0.01 -0.04 3.22 3.08 1i6pA1 TYR 205 H 0.26 0.43 -0.34 -0.55 8.29 8.08 1i6pA1 TYR 205 HA 0.04 0.01 0.46 -0.75 4.56 4.32 1i6pA1 TYR 205 HB2 0.14 0.09 0.14 -0.04 3.06 3.38 1i6pA1 TYR 205 HB3 0.03 0.11 0.19 -0.04 2.98 3.27 1i6pA1 TYR 205 HD2 -0.15 0.03 -0.01 -0.04 7.15 6.98 1i6pA1 TYR 205 HE2 -0.18 -0.02 -0.10 -0.04 6.85 6.51 1i6pA1 ARG 206 H 0.12 0.47 -0.06 -0.55 8.46 8.43 1i6pA1 ARG 206 HA -0.25 -0.01 0.42 -0.75 4.34 3.75 1i6pA1 ARG 206 HB2 0.06 0.16 0.18 -0.04 1.90 2.26 1i6pA1 ARG 206 HB3 0.00 -0.05 0.05 -0.04 1.80 1.76 1i6pA1 ARG 206 HG2 0.04 -0.06 0.06 -0.04 1.67 1.67 1i6pA1 ARG 206 HG3 0.16 0.08 0.13 -0.04 1.67 2.00 1i6pA1 ARG 206 HD2 0.10 0.06 0.01 -0.04 3.22 3.35 1i6pA1 ARG 206 HD3 0.05 -0.04 0.02 -0.04 3.22 3.22 1i6pA1 HIS 207 H 0.12 0.44 -0.28 -0.55 8.41 8.14 1i6pA1 HIS 207 HA -0.02 -0.03 0.41 -0.75 4.63 4.23 1i6pA1 HIS 207 HB2 0.01 0.00 0.12 -0.04 3.26 3.35 1i6pA1 HIS 207 HB3 0.01 0.18 0.27 -0.04 3.20 3.62 1i6pA1 HIS 207 HD2 0.03 0.36 0.10 -0.04 6.97 7.42 1i6pA1 HIS 207 HE1 0.01 -0.03 0.00 -0.04 7.75 7.69 1i6pA1 GLY 208 H 0.01 0.70 -0.05 -0.55 8.43 8.54 1i6pA1 GLY 208 HA2 -0.15 0.06 0.41 -0.51 4.01 3.82 1i6pA1 GLY 208 HA3 -0.06 0.04 0.32 -0.51 4.01 3.80 1i6pA1 ILE 209 H -0.25 0.49 -0.15 -0.55 8.25 7.78 1i6pA1 ILE 209 HA -0.19 -0.00 0.41 -0.75 4.18 3.64 1i6pA1 ILE 209 HB -0.23 0.12 0.13 -0.04 1.89 1.86 1i6pA1 ILE 209 HG12 -0.68 0.31 0.08 -0.04 1.49 1.16 1i6pA1 ILE 209 HG13 -0.55 -0.05 -0.02 -0.04 1.21 0.55 1i6pA1 ILE 209 HG23 -0.09 -0.02 -0.05 -0.04 0.93 0.72 1i6pA1 ILE 209 HD13 -0.31 -0.03 -0.04 -0.04 0.88 0.46 1i6pA1 SER 210 H -0.14 0.60 -0.16 -0.55 8.46 8.21 1i6pA1 SER 210 HA -0.07 -0.01 0.47 -0.75 4.49 4.13 1i6pA1 SER 210 HB2 -0.05 0.04 0.13 -0.04 3.95 4.03 1i6pA1 SER 210 HB3 -0.10 0.15 0.20 -0.04 3.93 4.13 1i6pA1 ASN 211 H -0.22 0.64 -0.07 -0.55 8.53 8.33 1i6pA1 ASN 211 HA -0.10 -0.01 0.40 -0.75 4.76 4.30 1i6pA1 ASN 211 HB2 -0.18 0.19 0.11 -0.04 2.88 2.96 1i6pA1 ASN 211 HB3 -0.10 -0.08 0.08 -0.04 2.79 2.64 1i6pA1 ASN 211 HD21 -0.13 -0.03 0.01 -0.04 7.03 6.83 1i6pA1 ASN 211 HD22 -0.10 -0.05 0.04 -0.04 7.74 7.60 1i6pA1 LEU 212 H -0.09 0.32 -0.71 -0.55 8.37 7.34 1i6pA1 LEU 212 HA -0.04 0.02 0.62 -0.75 4.35 4.20 1i6pA1 LEU 212 HB2 -0.08 0.24 0.12 -0.04 1.64 1.88 1i6pA1 LEU 212 HB3 -0.05 -0.06 -0.04 -0.04 1.64 1.46 1i6pA1 LEU 212 HG -0.08 0.28 0.01 -0.04 1.64 1.81 1i6pA1 LEU 212 HD13 -0.09 -0.04 -0.05 -0.04 0.93 0.71 1i6pA1 LEU 212 HD23 -0.02 -0.03 -0.06 -0.04 0.89 0.74 1i6pA1 LYS 213 H -0.05 0.33 0.00 -0.55 8.42 8.14 1i6pA1 LYS 213 HA -0.02 0.02 0.35 -0.75 4.32 3.92 1i6pA1 LYS 213 HB2 -0.03 0.19 0.21 -0.04 1.87 2.19 1i6pA1 LYS 213 HB3 -0.02 -0.04 0.02 -0.04 1.79 1.71 1i6pA1 LYS 213 HG2 -0.03 0.09 0.08 -0.04 1.46 1.55 1i6pA1 LYS 213 HG3 -0.02 -0.06 0.04 -0.04 1.46 1.37 1i6pA1 LYS 213 HD2 -0.01 -0.00 0.03 -0.04 1.69 1.67 1i6pA1 LYS 213 HD3 -0.01 0.04 0.04 -0.04 1.68 1.71 1i6pA1 LYS 213 HE2 0.01 -0.02 -0.02 -0.04 2.99 2.91 1i6pA1 LYS 213 HE3 -0.00 -0.02 -0.01 -0.04 2.99 2.91 1i6pA1 LEU 214 H -0.03 0.18 -0.55 -0.55 8.37 7.42 1i6pA1 LEU 214 HA -0.01 0.06 0.50 -0.75 4.35 4.14 1i6pA1 LEU 214 HB2 -0.02 0.02 0.10 -0.04 1.64 1.69 1i6pA1 LEU 214 HB3 -0.01 -0.05 0.00 -0.04 1.64 1.54 1i6pA1 LEU 214 HG -0.04 0.25 0.04 -0.04 1.64 1.85 1i6pA1 LEU 214 HD13 -0.02 -0.02 -0.01 -0.04 0.93 0.84 1i6pA1 LEU 214 HD23 -0.01 -0.02 -0.08 -0.04 0.89 0.74 1i6pA1 LYS 215 H -0.02 0.35 -0.06 -0.55 8.42 8.14 1i6pA1 LYS 215 HA -0.01 -0.05 0.14 -0.75 4.32 3.65 1i6pA1 LYS 215 HB2 -0.02 0.04 0.15 -0.04 1.87 2.01 1i6pA1 LYS 215 HB3 -0.02 0.12 0.14 -0.04 1.79 1.99 1i6pA1 LYS 215 HG2 -0.01 0.01 0.04 -0.04 1.46 1.46 1i6pA1 LYS 215 HG3 -0.01 -0.06 0.04 -0.04 1.46 1.38 1i6pA1 LYS 215 HD2 -0.00 -0.01 -0.00 -0.04 1.69 1.63 1i6pA1 LYS 215 HD3 -0.01 0.03 0.01 -0.04 1.68 1.68 1i6pA1 LYS 215 HE2 -0.02 0.00 -0.01 -0.04 2.99 2.93 1i6pA1 LYS 215 HE3 -0.02 -0.03 -0.02 -0.04 2.99 2.88