============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 38 rings ring int. center anis. iso. HIS 9 0.900 60.482 43.846 88.969 -99.200 -91.000 HIS 12 0.900 62.595 46.314 96.303 -99.200 -91.000 PHE 25 1.000 66.431 38.098 98.243 -99.200 -91.000 PHE 31 1.000 68.663 23.351 113.016 -99.200 -91.000 TYR 36 0.840 57.216 27.036 115.969 -99.200 -91.000 TYR 40 0.840 53.527 32.346 104.131 -99.200 -91.000 HIS 42 0.900 53.262 36.622 101.121 -99.200 -91.000 TYR 72 0.840 44.712 19.874 110.413 -99.200 -91.000 PHE 73 1.000 53.485 23.665 109.679 -99.200 -91.000 TYR 97 0.840 56.390 7.776 111.111 -99.200 -91.000 HIS 101 0.900 74.016 13.215 111.255 -99.200 -91.000 TYR 106 0.840 55.452 14.055 101.943 -99.200 -91.000 PHE 116 1.000 59.255 18.274 114.137 -99.200 -91.000 PHE 127 1.000 63.978 16.277 114.393 -99.200 -91.000 TYR 128 0.840 66.348 23.151 106.201 -99.200 -91.000 TYR 129 0.840 60.034 23.722 109.408 -99.200 -91.000 HIS 135 0.900 46.819 22.418 95.300 -99.200 -91.000 TYR 138 0.840 50.701 12.325 96.521 -99.200 -91.000 TYR 167 0.840 67.930 12.432 102.663 -99.200 -91.000 PHE 168 1.000 61.532 14.272 102.131 -99.200 -91.000 TRP 191 1.040 83.753 27.428 92.901 -99.200 -91.000 TRP6 191 1.020 82.463 29.369 92.567 -99.200 -91.000 TYR 198 0.840 70.387 26.265 96.816 -99.200 -91.000 PHE 199 1.000 70.256 24.360 107.552 -99.200 -91.000 TYR 200 0.840 74.975 27.318 101.524 -99.200 -91.000 PHE 201 1.000 73.711 20.183 106.510 -99.200 -91.000 PHE 210 1.000 82.481 35.235 100.631 -99.200 -91.000 HIS 211 0.900 73.214 31.047 97.826 -99.200 -91.000 HIS 221 0.900 79.386 38.814 98.235 -99.200 -91.000 HIS 225 0.900 79.209 33.854 108.966 -99.200 -91.000 TRP 235 1.040 63.762 37.464 90.570 -99.200 -91.000 TRP6 235 1.020 65.705 38.235 91.671 -99.200 -91.000 HIS 238 0.900 69.278 28.677 91.951 -99.200 -91.000 TYR 246 0.840 79.615 24.486 100.625 -99.200 -91.000 PHE 248 1.000 74.297 22.526 98.651 -99.200 -91.000 TRP 250 1.040 69.370 19.678 96.988 -99.200 -91.000 TRP6 250 1.020 67.486 18.661 95.972 -99.200 -91.000 PHE 259 1.000 68.734 18.772 92.125 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x8mC1 SER 3002 HA -0.01 -0.03 0.12 -0.75 4.49 3.81 1x8mC1 SER 3002 HB2 -0.01 -0.02 0.06 -0.04 3.95 3.93 1x8mC1 SER 3002 HB3 -0.01 -0.01 -0.01 -0.04 3.93 3.86 1x8mC1 LEU 3003 H -0.01 0.26 0.09 -0.55 8.37 8.16 1x8mC1 LEU 3003 HA 0.02 0.13 0.86 -0.75 4.35 4.60 1x8mC1 LEU 3003 HB2 -0.01 -0.01 0.01 -0.04 1.64 1.58 1x8mC1 LEU 3003 HB3 -0.04 -0.01 0.10 -0.04 1.64 1.66 1x8mC1 LEU 3003 HG 0.03 0.04 -0.38 -0.04 1.64 1.29 1x8mC1 LEU 3003 HD13 0.06 -0.01 -0.08 -0.04 0.93 0.86 1x8mC1 LEU 3003 HD23 -0.09 -0.01 -0.15 -0.04 0.89 0.61 1x8mC1 ASP 3004 H 0.03 0.27 0.18 -0.55 8.40 8.33 1x8mC1 ASP 3004 HA 0.02 0.03 0.48 -0.75 4.63 4.40 1x8mC1 ASP 3004 HB2 0.01 -0.01 0.20 -0.04 2.71 2.87 1x8mC1 ASP 3004 HB3 0.03 0.09 0.41 -0.04 2.70 3.18 1x8mC1 VAL 3005 H 0.03 0.20 0.35 -0.55 8.24 8.26 1x8mC1 VAL 3005 HA 0.10 0.23 1.07 -0.75 4.13 4.78 1x8mC1 VAL 3005 HB 0.05 -0.05 0.15 -0.04 2.12 2.23 1x8mC1 VAL 3005 HG13 0.13 -0.02 -0.16 -0.04 0.97 0.87 1x8mC1 VAL 3005 HG23 -0.08 0.08 -0.08 -0.04 0.95 0.82 1x8mC1 ARG 3006 H 0.12 0.91 0.43 -0.55 8.46 9.36 1x8mC1 ARG 3006 HA 0.04 0.14 1.00 -0.75 4.34 4.77 1x8mC1 ARG 3006 HB2 0.04 -0.16 0.17 -0.04 1.90 1.91 1x8mC1 ARG 3006 HB3 -0.02 0.16 0.13 -0.04 1.80 2.03 1x8mC1 ARG 3006 HG2 0.03 -0.08 -0.25 -0.04 1.67 1.33 1x8mC1 ARG 3006 HG3 0.00 0.05 -0.08 -0.04 1.67 1.59 1x8mC1 ARG 3006 HD2 -0.04 0.19 0.12 -0.04 3.22 3.45 1x8mC1 ARG 3006 HD3 0.01 0.06 -0.18 -0.04 3.22 3.07 1x8mC1 GLN 3007 H 0.08 0.16 0.14 -0.55 8.47 8.31 1x8mC1 GLN 3007 HA 0.30 0.03 0.59 -0.75 4.36 4.53 1x8mC1 GLN 3007 HB2 0.08 0.01 -0.02 -0.04 2.15 2.18 1x8mC1 GLN 3007 HB3 0.06 -0.01 0.12 -0.04 2.02 2.15 1x8mC1 GLN 3007 HG2 0.12 0.01 -0.02 -0.04 2.40 2.47 1x8mC1 GLN 3007 HG3 0.08 0.05 0.05 -0.04 2.39 2.53 1x8mC1 GLN 3007 HE21 0.02 -0.02 0.01 -0.04 6.97 6.94 1x8mC1 GLN 3007 HE22 0.04 0.04 0.01 -0.04 7.69 7.74 1x8mC1 SER 3008 H 0.13 0.12 0.15 -0.55 8.46 8.32 1x8mC1 SER 3008 HA 0.15 0.14 0.64 -0.75 4.49 4.68 1x8mC1 SER 3008 HB2 0.18 0.01 -0.03 -0.04 3.95 4.07 1x8mC1 SER 3008 HB3 0.16 -0.02 -0.11 -0.04 3.93 3.92 1x8mC1 ILE 3009 H 0.29 0.21 0.14 -0.55 8.25 8.34 1x8mC1 ILE 3009 HA 0.26 0.22 1.13 -0.75 4.18 5.04 1x8mC1 ILE 3009 HB 0.22 -0.05 0.03 -0.04 1.89 2.04 1x8mC1 ILE 3009 HG12 0.42 0.01 0.05 -0.04 1.49 1.93 1x8mC1 ILE 3009 HG13 0.47 0.01 -0.26 -0.04 1.21 1.39 1x8mC1 ILE 3009 HG23 0.04 0.05 -0.22 -0.04 0.93 0.76 1x8mC1 ILE 3009 HD13 0.11 0.01 -0.09 -0.04 0.88 0.86 1x8mC1 HIS 3010 H 0.33 0.15 0.14 -0.55 8.41 8.50 1x8mC1 HIS 3010 HA 0.04 0.11 0.48 -0.75 4.63 4.50 1x8mC1 HIS 3010 HB2 0.06 0.13 0.15 -0.04 3.26 3.56 1x8mC1 HIS 3010 HB3 0.07 -0.07 0.12 -0.04 3.20 3.27 1x8mC1 HIS 3010 HD2 0.00 0.08 0.04 -0.04 6.97 7.05 1x8mC1 HIS 3010 HE1 -0.10 0.09 0.05 -0.04 7.75 7.74 1x8mC1 SER 3011 H -0.81 0.20 0.20 -0.55 8.46 7.50 1x8mC1 SER 3011 HA -1.51 0.15 0.43 -0.75 4.49 2.80 1x8mC1 SER 3011 HB2 -0.84 0.05 0.06 -0.04 3.95 3.18 1x8mC1 SER 3011 HB3 -1.85 0.06 0.13 -0.04 3.93 2.23 1x8mC1 ALA 3012 H 0.57 0.08 -0.13 -0.55 8.40 8.37 1x8mC1 ALA 3012 HA -0.04 0.14 0.46 -0.75 4.34 4.15 1x8mC1 ALA 3012 HB3 -0.11 0.02 0.04 -0.04 1.41 1.33 1x8mC1 HIS 3013 H 0.17 0.08 -0.46 -0.55 8.41 7.65 1x8mC1 HIS 3013 HA -0.01 0.12 0.50 -0.75 4.63 4.48 1x8mC1 HIS 3013 HB2 0.00 -0.05 0.05 -0.04 3.26 3.23 1x8mC1 HIS 3013 HB3 0.10 0.10 0.11 -0.04 3.20 3.46 1x8mC1 HIS 3013 HD2 0.08 -0.06 0.01 -0.04 6.97 6.95 1x8mC1 HIS 3013 HE1 0.03 0.01 -0.04 -0.04 7.75 7.70 1x8mC1 ALA 3014 H 0.02 0.38 -0.11 -0.55 8.40 8.14 1x8mC1 ALA 3014 HA 0.04 0.04 0.35 -0.75 4.34 4.02 1x8mC1 ALA 3014 HB3 0.28 0.02 0.04 -0.04 1.41 1.72 1x8mC1 LYS 3015 H -0.04 0.34 -0.27 -0.55 8.42 7.90 1x8mC1 LYS 3015 HA 0.02 0.07 0.37 -0.75 4.32 4.03 1x8mC1 LYS 3015 HB2 -0.05 -0.00 0.15 -0.04 1.87 1.92 1x8mC1 LYS 3015 HB3 -0.01 0.13 0.07 -0.04 1.79 1.93 1x8mC1 LYS 3015 HG2 0.00 0.03 -0.22 -0.04 1.46 1.23 1x8mC1 LYS 3015 HG3 -0.00 0.01 0.06 -0.04 1.46 1.48 1x8mC1 LYS 3015 HD2 -0.02 -0.06 0.01 -0.04 1.69 1.57 1x8mC1 LYS 3015 HD3 -0.01 0.00 0.00 -0.04 1.68 1.63 1x8mC1 LYS 3015 HE2 -0.00 0.01 -0.04 -0.04 2.99 2.92 1x8mC1 LYS 3015 HE3 -0.00 0.02 -0.01 -0.04 2.99 2.95 1x8mC1 THR 3016 H 0.05 0.20 -0.55 -0.55 8.28 7.44 1x8mC1 THR 3016 HA 0.03 0.12 0.56 -0.75 4.39 4.35 1x8mC1 THR 3016 HB 0.05 -0.07 0.11 -0.04 4.32 4.36 1x8mC1 THR 3016 HG23 0.04 0.03 0.03 -0.04 1.22 1.28 1x8mC1 LEU 3017 H 0.05 0.47 -0.33 -0.55 8.37 8.01 1x8mC1 LEU 3017 HA 0.04 -0.06 0.51 -0.75 4.35 4.09 1x8mC1 LEU 3017 HB2 0.10 0.19 0.11 -0.04 1.64 1.99 1x8mC1 LEU 3017 HB3 0.07 -0.14 -0.09 -0.04 1.64 1.44 1x8mC1 LEU 3017 HG -0.09 0.15 0.04 -0.04 1.64 1.70 1x8mC1 LEU 3017 HD13 0.03 0.00 -0.13 -0.04 0.93 0.78 1x8mC1 LEU 3017 HD23 -0.03 -0.04 -0.05 -0.04 0.89 0.74 1x8mC1 ASP 3018 H 0.04 -0.00 0.21 -0.55 8.40 8.10 1x8mC1 ASP 3018 HA 0.02 0.27 0.64 -0.75 4.63 4.81 1x8mC1 ASP 3018 HB2 0.02 -0.06 0.23 -0.04 2.71 2.86 1x8mC1 ASP 3018 HB3 0.03 0.14 0.14 -0.04 2.70 2.97 1x8mC1 THR 3019 H 0.02 0.18 0.18 -0.55 8.28 8.10 1x8mC1 THR 3019 HA 0.02 0.17 0.40 -0.75 4.39 4.23 1x8mC1 THR 3019 HB 0.03 -0.08 0.20 -0.04 4.32 4.42 1x8mC1 THR 3019 HG23 0.04 0.02 -0.09 -0.04 1.22 1.15 1x8mC1 GLN 3020 H 0.03 0.10 -0.02 -0.55 8.47 8.03 1x8mC1 GLN 3020 HA 0.03 0.11 0.45 -0.75 4.36 4.20 1x8mC1 GLN 3020 HB2 0.02 0.01 0.12 -0.04 2.15 2.26 1x8mC1 GLN 3020 HB3 0.02 -0.01 0.03 -0.04 2.02 2.02 1x8mC1 GLN 3020 HG2 0.02 0.03 0.01 -0.04 2.40 2.41 1x8mC1 GLN 3020 HG3 0.02 0.02 -0.04 -0.04 2.39 2.35 1x8mC1 GLN 3020 HE21 0.02 0.03 0.01 -0.04 6.97 6.99 1x8mC1 GLN 3020 HE22 0.02 -0.00 0.02 -0.04 7.69 7.68 1x8mC1 GLY 3021 H 0.04 -0.00 -0.41 -0.55 8.43 7.51 1x8mC1 GLY 3021 HA2 0.02 0.06 0.38 -0.51 4.01 3.96 1x8mC1 GLY 3021 HA3 0.04 -0.02 0.29 -0.51 4.01 3.80 1x8mC1 LEU 3022 H 0.08 0.63 -0.14 -0.55 8.37 8.39 1x8mC1 LEU 3022 HA 0.30 0.01 0.40 -0.75 4.35 4.31 1x8mC1 LEU 3022 HB2 0.10 0.11 0.11 -0.04 1.64 1.92 1x8mC1 LEU 3022 HB3 0.20 -0.03 -0.06 -0.04 1.64 1.71 1x8mC1 LEU 3022 HG 0.11 0.04 -0.13 -0.04 1.64 1.62 1x8mC1 LEU 3022 HD13 0.03 -0.00 -0.11 -0.04 0.93 0.81 1x8mC1 LEU 3022 HD23 0.25 0.00 -0.03 -0.04 0.89 1.06 1x8mC1 ARG 3023 H 0.08 0.41 -0.20 -0.55 8.46 8.20 1x8mC1 ARG 3023 HA 0.10 0.00 0.43 -0.75 4.34 4.12 1x8mC1 ARG 3023 HB2 0.04 0.07 0.20 -0.04 1.90 2.17 1x8mC1 ARG 3023 HB3 0.04 -0.02 0.03 -0.04 1.80 1.81 1x8mC1 ARG 3023 HG2 0.06 -0.03 0.05 -0.04 1.67 1.71 1x8mC1 ARG 3023 HG3 0.05 0.27 0.09 -0.04 1.67 2.04 1x8mC1 ARG 3023 HD2 0.04 -0.08 -0.03 -0.04 3.22 3.10 1x8mC1 ARG 3023 HD3 0.03 -0.01 0.01 -0.04 3.22 3.22 1x8mC1 ASN 3024 H 0.02 0.53 -0.07 -0.55 8.53 8.46 1x8mC1 ASN 3024 HA 0.00 0.03 0.38 -0.75 4.76 4.41 1x8mC1 ASN 3024 HB2 -0.01 0.07 0.15 -0.04 2.88 3.05 1x8mC1 ASN 3024 HB3 -0.01 -0.03 0.04 -0.04 2.79 2.75 1x8mC1 ASN 3024 HD21 0.01 -0.08 -0.02 -0.04 7.03 6.90 1x8mC1 ASN 3024 HD22 0.01 -0.04 -0.02 -0.04 7.74 7.65 1x8mC1 GLU 3025 H -0.10 0.28 -0.32 -0.55 8.60 7.92 1x8mC1 GLU 3025 HA -0.20 0.12 0.79 -0.75 4.29 4.24 1x8mC1 GLU 3025 HB2 -0.82 0.05 0.16 -0.04 2.09 1.44 1x8mC1 GLU 3025 HB3 -0.93 -0.05 0.02 -0.04 1.99 0.99 1x8mC1 GLU 3025 HG2 -0.15 0.11 0.02 -0.04 2.34 2.28 1x8mC1 GLU 3025 HG3 -0.26 -0.09 -0.02 -0.04 2.34 1.93 1x8mC1 PHE 3026 H -0.01 0.51 0.14 -0.55 8.34 8.43 1x8mC1 PHE 3026 HA 0.01 0.19 1.03 -0.75 4.62 5.10 1x8mC1 PHE 3026 HB2 0.01 0.01 0.05 -0.04 3.15 3.19 1x8mC1 PHE 3026 HB3 -0.01 0.10 0.23 -0.04 3.06 3.34 1x8mC1 PHE 3026 HD2 0.01 0.16 0.09 -0.04 7.28 7.51 1x8mC1 PHE 3026 HE2 0.07 -0.07 0.01 -0.04 7.38 7.35 1x8mC1 PHE 3026 HZ 0.26 -0.09 -0.02 -0.04 7.32 7.44 1x8mC1 LEU 3027 H 0.09 0.44 0.14 -0.55 8.37 8.50 1x8mC1 LEU 3027 HA 0.07 0.21 0.83 -0.75 4.35 4.70 1x8mC1 LEU 3027 HB2 0.08 -0.10 0.21 -0.04 1.64 1.78 1x8mC1 LEU 3027 HB3 0.05 -0.03 0.03 -0.04 1.64 1.65 1x8mC1 LEU 3027 HG 0.04 -0.02 -0.06 -0.04 1.64 1.56 1x8mC1 LEU 3027 HD13 0.04 -0.04 -0.05 -0.04 0.93 0.84 1x8mC1 LEU 3027 HD23 0.05 0.04 -0.12 -0.04 0.89 0.82 1x8mC1 VAL 3028 H 0.05 0.71 0.25 -0.55 8.24 8.70 1x8mC1 VAL 3028 HA 0.02 0.14 0.73 -0.75 4.13 4.26 1x8mC1 VAL 3028 HB 0.04 -0.12 0.15 -0.04 2.12 2.14 1x8mC1 VAL 3028 HG13 -0.03 -0.02 -0.25 -0.04 0.97 0.62 1x8mC1 VAL 3028 HG23 0.01 0.03 -0.24 -0.04 0.95 0.70 1x8mC1 GLU 3029 H 0.02 0.22 -0.09 -0.55 8.60 8.20 1x8mC1 GLU 3029 HA 0.04 0.06 0.41 -0.75 4.29 4.05 1x8mC1 GLU 3029 HB2 0.02 0.04 0.07 -0.04 2.09 2.18 1x8mC1 GLU 3029 HB3 0.01 -0.04 0.08 -0.04 1.99 2.00 1x8mC1 GLU 3029 HG2 0.01 -0.02 -0.05 -0.04 2.34 2.24 1x8mC1 GLU 3029 HG3 0.02 0.03 -0.02 -0.04 2.34 2.34 1x8mC1 LYS 3030 H 0.01 0.11 -0.09 -0.55 8.42 7.90 1x8mC1 LYS 3030 HA 0.02 0.25 0.99 -0.75 4.32 4.83 1x8mC1 LYS 3030 HB2 0.00 -0.02 0.07 -0.04 1.87 1.88 1x8mC1 LYS 3030 HB3 0.02 0.02 -0.12 -0.04 1.79 1.67 1x8mC1 LYS 3030 HG2 0.02 0.08 -0.09 -0.04 1.46 1.44 1x8mC1 LYS 3030 HG3 0.01 -0.10 -0.26 -0.04 1.46 1.08 1x8mC1 LYS 3030 HD2 0.01 -0.01 -0.03 -0.04 1.69 1.61 1x8mC1 LYS 3030 HD3 0.01 0.00 -0.05 -0.04 1.68 1.61 1x8mC1 LYS 3030 HE2 0.01 0.02 -0.04 -0.04 2.99 2.94 1x8mC1 LYS 3030 HE3 0.01 -0.01 -0.05 -0.04 2.99 2.89 1x8mC1 VAL 3031 H -0.04 0.33 0.14 -0.55 8.24 8.11 1x8mC1 VAL 3031 HA -0.18 0.11 0.68 -0.75 4.13 3.99 1x8mC1 VAL 3031 HB -0.45 0.09 -0.03 -0.04 2.12 1.68 1x8mC1 VAL 3031 HG13 -0.99 -0.05 -0.30 -0.04 0.97 -0.40 1x8mC1 VAL 3031 HG23 -0.06 0.03 -0.26 -0.04 0.95 0.63 1x8mC1 PHE 3032 H 0.01 0.17 0.04 -0.55 8.34 8.01 1x8mC1 PHE 3032 HA 0.03 0.15 0.84 -0.75 4.62 4.89 1x8mC1 PHE 3032 HB2 0.07 0.04 0.08 -0.04 3.15 3.30 1x8mC1 PHE 3032 HB3 0.04 0.01 -0.14 -0.04 3.06 2.93 1x8mC1 PHE 3032 HD2 0.08 0.03 -0.17 -0.04 7.28 7.18 1x8mC1 PHE 3032 HE2 0.12 0.11 -0.22 -0.04 7.38 7.34 1x8mC1 PHE 3032 HZ -0.03 0.06 -0.40 -0.04 7.32 6.91 1x8mC1 VAL 3033 H 0.17 0.28 -0.08 -0.55 8.24 8.06 1x8mC1 VAL 3033 HA 0.08 0.14 0.80 -0.75 4.13 4.40 1x8mC1 VAL 3033 HB 0.03 -0.02 -0.11 -0.04 2.12 1.98 1x8mC1 VAL 3033 HG13 0.01 0.04 -0.13 -0.04 0.97 0.86 1x8mC1 VAL 3033 HG23 0.03 0.01 -0.33 -0.04 0.95 0.61 1x8mC1 ALA 3034 H 0.05 0.13 0.06 -0.55 8.40 8.10 1x8mC1 ALA 3034 HA 0.04 0.19 0.43 -0.75 4.34 4.25 1x8mC1 ALA 3034 HB3 0.02 -0.00 0.10 -0.04 1.41 1.49 1x8mC1 ASP 3035 H 0.04 0.32 0.34 -0.55 8.40 8.56 1x8mC1 ASP 3035 HA 0.06 -0.09 0.31 -0.75 4.63 4.15 1x8mC1 ASP 3035 HB2 0.02 0.20 -0.05 -0.04 2.71 2.84 1x8mC1 ASP 3035 HB3 0.03 0.02 0.21 -0.04 2.70 2.92 1x8mC1 GLU 3036 H 0.06 0.37 -0.24 -0.55 8.60 8.24 1x8mC1 GLU 3036 HA 0.00 0.11 0.73 -0.75 4.29 4.38 1x8mC1 GLU 3036 HB2 -0.02 0.02 -0.16 -0.04 2.09 1.89 1x8mC1 GLU 3036 HB3 -0.14 -0.05 0.13 -0.04 1.99 1.90 1x8mC1 GLU 3036 HG2 -0.04 0.07 -0.09 -0.04 2.34 2.24 1x8mC1 GLU 3036 HG3 -0.01 0.30 -0.37 -0.04 2.34 2.22 1x8mC1 TYR 3037 H -0.31 0.24 0.19 -0.55 8.29 7.87 1x8mC1 TYR 3037 HA 0.04 0.30 1.09 -0.75 4.56 5.24 1x8mC1 TYR 3037 HB2 -0.02 0.10 0.03 -0.04 3.06 3.12 1x8mC1 TYR 3037 HB3 -0.02 -0.10 -0.13 -0.04 2.98 2.70 1x8mC1 TYR 3037 HD2 -0.01 0.09 -0.35 -0.04 7.15 6.84 1x8mC1 TYR 3037 HE2 -0.06 -0.00 -0.06 -0.04 6.85 6.68 1x8mC1 THR 3038 H 0.19 0.65 0.42 -0.55 8.28 8.99 1x8mC1 THR 3038 HA 0.01 0.13 0.85 -0.75 4.39 4.63 1x8mC1 THR 3038 HB -0.01 -0.16 0.36 -0.04 4.32 4.47 1x8mC1 THR 3038 HG23 -0.05 0.01 0.01 -0.04 1.22 1.15 1x8mC1 MET 3039 H 0.05 0.21 0.16 -0.55 8.47 8.35 1x8mC1 MET 3039 HA 0.11 0.25 0.69 -0.75 4.52 4.81 1x8mC1 MET 3039 HB2 0.31 0.07 -0.35 -0.04 2.15 2.15 1x8mC1 MET 3039 HB3 0.22 -0.04 -0.02 -0.04 2.03 2.15 1x8mC1 MET 3039 HG2 0.11 -0.03 -0.21 -0.04 2.63 2.45 1x8mC1 MET 3039 HG3 0.14 0.05 -0.18 -0.04 2.56 2.53 1x8mC1 MET 3039 HE3 0.04 0.01 -0.18 -0.04 2.10 1.92 1x8mC1 VAL 3040 H -0.01 0.76 0.37 -0.55 8.24 8.81 1x8mC1 VAL 3040 HA 0.05 0.29 1.05 -0.75 4.13 4.77 1x8mC1 VAL 3040 HB -0.04 -0.08 0.11 -0.04 2.12 2.07 1x8mC1 VAL 3040 HG13 0.01 0.01 -0.20 -0.04 0.97 0.75 1x8mC1 VAL 3040 HG23 -0.01 -0.02 -0.13 -0.04 0.95 0.74 1x8mC1 TYR 3041 H 0.14 0.89 0.34 -0.55 8.29 9.11 1x8mC1 TYR 3041 HA -0.03 0.17 0.93 -0.75 4.56 4.88 1x8mC1 TYR 3041 HB2 -0.02 -0.03 -0.11 -0.04 3.06 2.86 1x8mC1 TYR 3041 HB3 -0.06 -0.02 0.08 -0.04 2.98 2.94 1x8mC1 TYR 3041 HD2 -0.17 -0.07 -0.33 -0.04 7.15 6.53 1x8mC1 TYR 3041 HE2 -0.42 -0.04 -0.15 -0.04 6.85 6.20 1x8mC1 SER 3042 H -0.28 0.75 0.23 -0.55 8.46 8.62 1x8mC1 SER 3042 HA 0.03 0.28 1.08 -0.75 4.49 5.12 1x8mC1 SER 3042 HB2 -0.02 0.04 -0.00 -0.04 3.95 3.93 1x8mC1 SER 3042 HB3 -0.09 0.16 0.17 -0.04 3.93 4.13 1x8mC1 HIS 3043 H 0.17 0.73 0.28 -0.55 8.41 9.04 1x8mC1 HIS 3043 HA 0.13 0.09 0.38 -0.75 4.63 4.47 1x8mC1 HIS 3043 HB2 0.11 -0.05 0.22 -0.04 3.26 3.50 1x8mC1 HIS 3043 HB3 0.11 -0.05 0.15 -0.04 3.20 3.37 1x8mC1 HIS 3043 HD2 0.12 0.02 -0.17 -0.04 6.97 6.90 1x8mC1 HIS 3043 HE1 0.07 0.03 -0.02 -0.04 7.75 7.78 1x8mC1 ILE 3044 H 0.06 0.14 -0.66 -0.55 8.25 7.24 1x8mC1 ILE 3044 HA 0.09 0.06 0.65 -0.75 4.18 4.22 1x8mC1 ILE 3044 HB 0.03 0.08 0.10 -0.04 1.89 2.05 1x8mC1 ILE 3044 HG12 0.12 -0.06 -0.00 -0.04 1.49 1.51 1x8mC1 ILE 3044 HG13 0.10 -0.01 -0.08 -0.04 1.21 1.19 1x8mC1 ILE 3044 HG23 0.03 -0.01 -0.02 -0.04 0.93 0.90 1x8mC1 ILE 3044 HD13 0.09 -0.00 -0.01 -0.04 0.88 0.92 1x8mC1 ASP 3045 H 0.06 0.25 0.19 -0.55 8.40 8.34 1x8mC1 ASP 3045 HA 0.02 0.02 0.31 -0.75 4.63 4.23 1x8mC1 ASP 3045 HB2 -0.01 0.24 -0.01 -0.04 2.71 2.89 1x8mC1 ASP 3045 HB3 -0.00 -0.02 0.15 -0.04 2.70 2.79 1x8mC1 ARG 3046 H -0.04 0.03 -0.72 -0.55 8.46 7.17 1x8mC1 ARG 3046 HA -0.45 0.19 0.21 -0.75 4.34 3.53 1x8mC1 ARG 3046 HB2 -0.04 0.05 -0.28 -0.04 1.90 1.59 1x8mC1 ARG 3046 HB3 -0.14 -0.01 0.14 -0.04 1.80 1.75 1x8mC1 ARG 3046 HG2 0.16 0.01 -0.03 -0.04 1.67 1.78 1x8mC1 ARG 3046 HG3 0.08 -0.05 -0.05 -0.04 1.67 1.61 1x8mC1 ARG 3046 HD2 0.09 -0.04 -0.07 -0.04 3.22 3.16 1x8mC1 ARG 3046 HD3 0.10 0.03 -0.03 -0.04 3.22 3.28 1x8mC1 ILE 3047 H -0.16 0.21 -0.28 -0.55 8.25 7.47 1x8mC1 ILE 3047 HA -0.12 0.25 0.79 -0.75 4.18 4.34 1x8mC1 ILE 3047 HB -0.08 -0.04 0.02 -0.04 1.89 1.74 1x8mC1 ILE 3047 HG12 -0.06 0.09 -0.11 -0.04 1.49 1.37 1x8mC1 ILE 3047 HG13 -0.03 -0.07 -0.14 -0.04 1.21 0.93 1x8mC1 ILE 3047 HG23 -0.07 -0.02 -0.21 -0.04 0.93 0.60 1x8mC1 ILE 3047 HD13 -0.05 -0.01 -0.10 -0.04 0.88 0.67 1x8mC1 ILE 3048 H -0.07 0.54 0.41 -0.55 8.25 8.58 1x8mC1 ILE 3048 HA -0.09 0.33 1.19 -0.75 4.18 4.85 1x8mC1 ILE 3048 HB 0.10 -0.00 -0.05 -0.04 1.89 1.89 1x8mC1 ILE 3048 HG12 0.40 -0.06 -0.15 -0.04 1.49 1.64 1x8mC1 ILE 3048 HG13 0.31 -0.11 -0.24 -0.04 1.21 1.13 1x8mC1 ILE 3048 HG23 0.02 0.04 -0.11 -0.04 0.93 0.84 1x8mC1 ILE 3048 HD13 0.23 0.02 -0.23 -0.04 0.88 0.86 1x8mC1 VAL 3049 H -0.08 0.71 0.40 -0.55 8.24 8.72 1x8mC1 VAL 3049 HA -0.48 0.28 1.08 -0.75 4.13 4.26 1x8mC1 VAL 3049 HB -0.12 -0.02 -0.00 -0.04 2.12 1.93 1x8mC1 VAL 3049 HG13 -0.22 0.02 -0.08 -0.04 0.97 0.65 1x8mC1 VAL 3049 HG23 -0.10 0.00 -0.26 -0.04 0.95 0.56 1x8mC1 GLY 3050 H -1.09 0.52 0.31 -0.55 8.43 7.62 1x8mC1 GLY 3050 HA2 -0.30 -0.01 0.28 -0.51 4.01 3.47 1x8mC1 GLY 3050 HA3 -0.33 0.34 0.30 -0.51 4.01 3.81 1x8mC1 GLY 3051 H -0.05 0.17 0.36 -0.55 8.43 8.36 1x8mC1 GLY 3051 HA2 0.06 0.31 1.03 -0.51 4.01 4.89 1x8mC1 GLY 3051 HA3 -0.21 0.04 0.28 -0.51 4.01 3.61 1x8mC1 ILE 3052 H 0.43 0.52 0.24 -0.55 8.25 8.89 1x8mC1 ILE 3052 HA 0.17 0.28 0.97 -0.75 4.18 4.84 1x8mC1 ILE 3052 HB -0.25 -0.07 0.09 -0.04 1.89 1.62 1x8mC1 ILE 3052 HG12 0.01 0.03 -0.07 -0.04 1.49 1.42 1x8mC1 ILE 3052 HG13 0.04 -0.06 -0.82 -0.04 1.21 0.34 1x8mC1 ILE 3052 HG23 0.02 0.01 -0.15 -0.04 0.93 0.76 1x8mC1 ILE 3052 HD13 -1.04 -0.01 -0.21 -0.04 0.88 -0.42 1x8mC1 MET 3053 H 0.13 0.37 0.05 -0.55 8.47 8.47 1x8mC1 MET 3053 HA -0.07 0.42 0.98 -0.75 4.52 5.10 1x8mC1 MET 3053 HB2 -0.23 -0.06 -0.16 -0.04 2.15 1.66 1x8mC1 MET 3053 HB3 0.04 -0.07 -0.09 -0.04 2.03 1.87 1x8mC1 MET 3053 HG2 -0.06 -0.06 -0.21 -0.04 2.63 2.26 1x8mC1 MET 3053 HG3 -0.24 0.18 -0.13 -0.04 2.56 2.33 1x8mC1 MET 3053 HE3 -0.06 0.02 -0.11 -0.04 2.10 1.90 1x8mC1 PRO 3054 HA 0.07 -0.11 0.55 -0.51 4.44 4.44 1x8mC1 PRO 3054 HB2 0.11 0.23 0.07 -0.04 2.28 2.64 1x8mC1 PRO 3054 HB3 0.15 0.00 -0.08 -0.04 2.02 2.05 1x8mC1 PRO 3054 HG2 0.16 -0.05 0.05 -0.04 2.03 2.14 1x8mC1 PRO 3054 HG3 0.31 -0.00 -0.32 -0.04 2.03 1.98 1x8mC1 PRO 3054 HD2 0.14 0.28 0.07 -0.04 3.68 4.12 1x8mC1 PRO 3054 HD3 0.26 0.09 -0.29 -0.04 3.65 3.67 1x8mC1 ILE 3055 H 0.04 -0.07 0.25 -0.55 8.25 7.92 1x8mC1 ILE 3055 HA 0.02 0.25 1.08 -0.75 4.18 4.78 1x8mC1 ILE 3055 HB 0.02 -0.13 0.22 -0.04 1.89 1.96 1x8mC1 ILE 3055 HG12 -0.00 0.11 -0.09 -0.04 1.49 1.47 1x8mC1 ILE 3055 HG13 0.01 0.01 -0.33 -0.04 1.21 0.86 1x8mC1 ILE 3055 HG23 0.01 0.04 -0.04 -0.04 0.93 0.89 1x8mC1 ILE 3055 HD13 0.01 0.00 0.01 -0.04 0.88 0.86 1x8mC1 THR 3056 H 0.02 0.07 0.23 -0.55 8.28 8.05 1x8mC1 THR 3056 HA 0.02 0.19 0.78 -0.75 4.39 4.63 1x8mC1 THR 3056 HB 0.01 0.03 0.15 -0.04 4.32 4.47 1x8mC1 THR 3056 HG23 0.01 -0.00 0.03 -0.04 1.22 1.22 1x8mC1 LYS 3057 H 0.04 -0.15 0.01 -0.55 8.42 7.75 1x8mC1 LYS 3057 HA 0.03 0.22 0.81 -0.75 4.32 4.62 1x8mC1 LYS 3057 HB2 0.03 -0.02 -0.05 -0.04 1.87 1.79 1x8mC1 LYS 3057 HB3 0.04 -0.04 0.07 -0.04 1.79 1.82 1x8mC1 LYS 3057 HG2 0.04 0.21 0.28 -0.04 1.46 1.96 1x8mC1 LYS 3057 HG3 0.03 -0.01 0.15 -0.04 1.46 1.59 1x8mC1 LYS 3057 HD2 0.03 0.13 0.11 -0.04 1.69 1.92 1x8mC1 LYS 3057 HD3 0.03 -0.02 0.09 -0.04 1.68 1.74 1x8mC1 LYS 3057 HE2 0.02 -0.01 0.02 -0.04 2.99 2.98 1x8mC1 LYS 3057 HE3 0.02 -0.09 0.01 -0.04 2.99 2.89 1x8mC1 THR 3058 H 0.04 0.23 0.22 -0.55 8.28 8.22 1x8mC1 THR 3058 HA 0.08 0.19 0.88 -0.75 4.39 4.79 1x8mC1 THR 3058 HB 0.03 -0.04 0.00 -0.04 4.32 4.27 1x8mC1 THR 3058 HG23 0.03 -0.01 -0.25 -0.04 1.22 0.95 1x8mC1 VAL 3059 H 0.14 0.75 0.30 -0.55 8.24 8.88 1x8mC1 VAL 3059 HA 0.11 0.22 1.03 -0.75 4.13 4.74 1x8mC1 VAL 3059 HB 0.22 -0.04 -0.01 -0.04 2.12 2.24 1x8mC1 VAL 3059 HG13 0.21 0.04 -0.28 -0.04 0.97 0.90 1x8mC1 VAL 3059 HG23 0.12 0.04 -0.42 -0.04 0.95 0.64 1x8mC1 SER 3060 H 0.11 0.24 0.15 -0.55 8.46 8.42 1x8mC1 SER 3060 HA 0.04 0.36 1.23 -0.75 4.49 5.38 1x8mC1 SER 3060 HB2 0.02 -0.02 -0.01 -0.04 3.95 3.90 1x8mC1 SER 3060 HB3 -0.02 -0.02 -0.06 -0.04 3.93 3.79 1x8mC1 VAL 3061 H -0.03 0.62 0.32 -0.55 8.24 8.61 1x8mC1 VAL 3061 HA -0.21 0.09 0.79 -0.75 4.13 4.05 1x8mC1 VAL 3061 HB -0.38 0.09 -0.17 -0.04 2.12 1.62 1x8mC1 VAL 3061 HG13 0.11 0.03 -0.02 -0.04 0.97 1.04 1x8mC1 VAL 3061 HG23 -0.78 0.00 -0.07 -0.04 0.95 0.06 1x8mC1 GLY 3062 H -0.08 0.03 0.02 -0.55 8.43 7.85 1x8mC1 GLY 3062 HA2 0.11 0.16 0.49 -0.51 4.01 4.25 1x8mC1 GLY 3062 HA3 0.02 0.09 0.62 -0.51 4.01 4.23 1x8mC1 GLY 3063 H 0.03 0.19 0.20 -0.55 8.43 8.29 1x8mC1 GLY 3063 HA2 0.11 0.36 0.68 -0.51 4.01 4.65 1x8mC1 GLY 3063 HA3 0.04 0.10 0.43 -0.51 4.01 4.08 1x8mC1 GLU 3064 H 0.01 0.08 0.06 -0.55 8.60 8.21 1x8mC1 GLU 3064 HA 0.01 0.15 0.42 -0.75 4.29 4.12 1x8mC1 GLU 3064 HB2 0.02 -0.05 0.07 -0.04 2.09 2.09 1x8mC1 GLU 3064 HB3 0.02 0.10 0.03 -0.04 1.99 2.10 1x8mC1 GLU 3064 HG2 0.01 0.06 0.04 -0.04 2.34 2.41 1x8mC1 GLU 3064 HG3 0.01 -0.08 0.08 -0.04 2.34 2.30 1x8mC1 VAL 3065 H -0.05 -0.12 -0.38 -0.55 8.24 7.14 1x8mC1 VAL 3065 HA -0.06 0.17 0.45 -0.75 4.13 3.93 1x8mC1 VAL 3065 HB -0.26 -0.13 0.06 -0.04 2.12 1.74 1x8mC1 VAL 3065 HG13 -0.65 0.04 -0.20 -0.04 0.97 0.12 1x8mC1 VAL 3065 HG23 -0.38 0.02 0.01 -0.04 0.95 0.56 1x8mC1 GLY 3066 H 0.02 0.25 -0.18 -0.55 8.43 7.97 1x8mC1 GLY 3066 HA2 0.06 0.03 0.07 -0.51 4.01 3.66 1x8mC1 GLY 3066 HA3 0.05 0.03 -0.10 -0.51 4.01 3.48 1x8mC1 LYS 3067 H 0.01 0.28 -0.44 -0.55 8.42 7.72 1x8mC1 LYS 3067 HA 0.01 0.06 0.37 -0.75 4.32 4.01 1x8mC1 LYS 3067 HB2 0.00 0.16 0.12 -0.04 1.87 2.11 1x8mC1 LYS 3067 HB3 0.00 -0.03 0.00 -0.04 1.79 1.72 1x8mC1 LYS 3067 HG2 0.01 -0.02 0.02 -0.04 1.46 1.43 1x8mC1 LYS 3067 HG3 0.02 0.22 0.07 -0.04 1.46 1.73 1x8mC1 LYS 3067 HD2 0.01 -0.01 0.06 -0.04 1.69 1.71 1x8mC1 LYS 3067 HD3 0.01 -0.01 0.00 -0.04 1.68 1.64 1x8mC1 LYS 3067 HE2 0.01 0.01 -0.03 -0.04 2.99 2.94 1x8mC1 LYS 3067 HE3 0.02 -0.06 -0.13 -0.04 2.99 2.77 1x8mC1 GLN 3068 H -0.01 0.28 -0.21 -0.55 8.47 7.99 1x8mC1 GLN 3068 HA -0.02 0.01 0.33 -0.75 4.36 3.94 1x8mC1 GLN 3068 HB2 -0.02 0.15 0.06 -0.04 2.15 2.30 1x8mC1 GLN 3068 HB3 -0.02 -0.03 0.02 -0.04 2.02 1.95 1x8mC1 GLN 3068 HG2 -0.00 -0.03 0.03 -0.04 2.40 2.35 1x8mC1 GLN 3068 HG3 0.00 0.10 0.13 -0.04 2.39 2.58 1x8mC1 GLN 3068 HE21 0.08 0.01 -0.05 -0.04 6.97 6.96 1x8mC1 GLN 3068 HE22 0.05 -0.03 -0.03 -0.04 7.69 7.63 1x8mC1 LEU 3069 H 0.00 0.25 -0.58 -0.55 8.37 7.49 1x8mC1 LEU 3069 HA -0.03 0.13 0.69 -0.75 4.35 4.39 1x8mC1 LEU 3069 HB2 0.06 0.01 -0.06 -0.04 1.64 1.61 1x8mC1 LEU 3069 HB3 0.08 -0.02 0.02 -0.04 1.64 1.68 1x8mC1 LEU 3069 HG 0.05 0.03 -0.19 -0.04 1.64 1.48 1x8mC1 LEU 3069 HD13 0.28 -0.03 -0.15 -0.04 0.93 0.99 1x8mC1 LEU 3069 HD23 0.14 0.02 -0.15 -0.04 0.89 0.85 1x8mC1 GLY 3070 H -0.01 0.50 -0.26 -0.55 8.43 8.11 1x8mC1 GLY 3070 HA2 -0.01 0.00 0.30 -0.51 4.01 3.80 1x8mC1 GLY 3070 HA3 -0.01 0.02 0.49 -0.51 4.01 4.01 1x8mC1 VAL 3071 H -0.01 0.70 -0.01 -0.55 8.24 8.38 1x8mC1 VAL 3071 HA -0.04 0.15 0.67 -0.75 4.13 4.15 1x8mC1 VAL 3071 HB -0.17 -0.18 0.04 -0.04 2.12 1.77 1x8mC1 VAL 3071 HG13 -0.05 0.04 -0.27 -0.04 0.97 0.65 1x8mC1 VAL 3071 HG23 -0.04 -0.02 -0.29 -0.04 0.95 0.56 1x8mC1 SER 3072 H -0.09 0.15 0.08 -0.55 8.46 8.05 1x8mC1 SER 3072 HA 0.05 0.08 0.37 -0.75 4.49 4.24 1x8mC1 SER 3072 HB2 0.11 -0.01 0.09 -0.04 3.95 4.09 1x8mC1 SER 3072 HB3 0.23 -0.01 0.01 -0.04 3.93 4.12 1x8mC1 TYR 3073 H -0.40 0.16 -0.09 -0.55 8.29 7.41 1x8mC1 TYR 3073 HA 0.03 0.19 0.60 -0.75 4.56 4.62 1x8mC1 TYR 3073 HB2 0.02 0.08 -0.05 -0.04 3.06 3.06 1x8mC1 TYR 3073 HB3 0.00 0.03 -0.17 -0.04 2.98 2.81 1x8mC1 TYR 3073 HD2 -0.01 -0.01 -0.29 -0.04 7.15 6.80 1x8mC1 TYR 3073 HE2 -0.03 0.02 -0.31 -0.04 6.85 6.49 1x8mC1 PHE 3074 H 0.24 0.55 0.18 -0.55 8.34 8.75 1x8mC1 PHE 3074 HA -0.05 0.07 0.19 -0.75 4.62 4.07 1x8mC1 PHE 3074 HB2 -0.06 -0.09 0.04 -0.04 3.15 3.00 1x8mC1 PHE 3074 HB3 -0.03 -0.04 -0.04 -0.04 3.06 2.91 1x8mC1 PHE 3074 HD2 -0.10 -0.01 -0.15 -0.04 7.28 6.97 1x8mC1 PHE 3074 HE2 -0.20 0.04 -0.19 -0.04 7.38 6.98 1x8mC1 PHE 3074 HZ -0.09 0.05 -0.21 -0.04 7.32 7.03 1x8mC1 LEU 3075 H 0.11 0.15 -0.26 -0.55 8.37 7.82 1x8mC1 LEU 3075 HA -0.29 0.13 0.51 -0.75 4.35 3.95 1x8mC1 LEU 3075 HB2 -0.02 0.16 -0.01 -0.04 1.64 1.73 1x8mC1 LEU 3075 HB3 -0.19 0.20 0.03 -0.04 1.64 1.64 1x8mC1 LEU 3075 HG -0.23 -0.11 -0.18 -0.04 1.64 1.07 1x8mC1 LEU 3075 HD13 -0.22 0.02 -0.17 -0.04 0.93 0.52 1x8mC1 LEU 3075 HD23 -0.82 0.01 -0.46 -0.04 0.89 -0.41 1x8mC1 GLU 3076 H -0.37 0.69 -0.42 -0.55 8.60 7.95 1x8mC1 GLU 3076 HA -0.58 0.03 0.36 -0.75 4.29 3.34 1x8mC1 GLU 3076 HB2 -1.09 -0.10 0.12 -0.04 2.09 0.98 1x8mC1 GLU 3076 HB3 -0.36 0.05 0.03 -0.04 1.99 1.67 1x8mC1 GLU 3076 HG2 -0.24 0.07 -0.00 -0.04 2.34 2.13 1x8mC1 GLU 3076 HG3 -0.61 -0.01 0.05 -0.04 2.34 1.73 1x8mC1 ARG 3077 H -0.16 0.17 -0.20 -0.55 8.46 7.71 1x8mC1 ARG 3077 HA -0.05 0.26 0.79 -0.75 4.34 4.58 1x8mC1 ARG 3077 HB2 -0.04 0.01 0.06 -0.04 1.90 1.90 1x8mC1 ARG 3077 HB3 -0.00 0.02 0.19 -0.04 1.80 1.97 1x8mC1 ARG 3077 HG2 -0.11 -0.11 -0.62 -0.04 1.67 0.79 1x8mC1 ARG 3077 HG3 -0.05 0.01 -0.08 -0.04 1.67 1.51 1x8mC1 ARG 3077 HD2 -0.02 0.10 0.04 -0.04 3.22 3.30 1x8mC1 ARG 3077 HD3 -0.04 -0.04 -0.04 -0.04 3.22 3.05 1x8mC1 ARG 3078 H -0.13 0.28 -0.22 -0.55 8.46 7.84 1x8mC1 ARG 3078 HA -0.10 0.10 0.90 -0.75 4.34 4.49 1x8mC1 ARG 3078 HB2 -0.30 -0.07 -0.14 -0.04 1.90 1.34 1x8mC1 ARG 3078 HB3 -0.24 0.08 -0.09 -0.04 1.80 1.52 1x8mC1 ARG 3078 HG2 -0.07 0.04 -0.28 -0.04 1.67 1.31 1x8mC1 ARG 3078 HG3 -0.08 -0.14 -0.64 -0.04 1.67 0.78 1x8mC1 ARG 3078 HD2 -0.03 0.10 -0.13 -0.04 3.22 3.11 1x8mC1 ARG 3078 HD3 -0.13 -0.04 -0.23 -0.04 3.22 2.77 1x8mC1 GLU 3079 H -0.14 0.68 0.30 -0.55 8.60 8.89 1x8mC1 GLU 3079 HA -0.28 0.25 0.90 -0.75 4.29 4.40 1x8mC1 GLU 3079 HB2 -0.10 0.07 0.06 -0.04 2.09 2.08 1x8mC1 GLU 3079 HB3 0.00 -0.07 0.04 -0.04 1.99 1.92 1x8mC1 GLU 3079 HG2 -0.03 0.22 0.05 -0.04 2.34 2.53 1x8mC1 GLU 3079 HG3 0.02 -0.00 -0.07 -0.04 2.34 2.24 1x8mC1 LEU 3080 H -0.47 0.68 0.32 -0.55 8.37 8.36 1x8mC1 LEU 3080 HA -0.18 0.23 1.08 -0.75 4.35 4.73 1x8mC1 LEU 3080 HB2 -0.36 -0.01 -0.14 -0.04 1.64 1.09 1x8mC1 LEU 3080 HB3 -0.29 -0.06 0.09 -0.04 1.64 1.34 1x8mC1 LEU 3080 HG -0.07 0.02 -0.35 -0.04 1.64 1.21 1x8mC1 LEU 3080 HD13 -0.13 0.03 -0.18 -0.04 0.93 0.61 1x8mC1 LEU 3080 HD23 -0.03 -0.02 -0.19 -0.04 0.89 0.60 1x8mC1 GLY 3081 H -0.04 0.79 0.38 -0.55 8.43 9.02 1x8mC1 GLY 3081 HA2 -0.23 0.17 1.02 -0.51 4.01 4.45 1x8mC1 GLY 3081 HA3 0.00 -0.02 0.34 -0.51 4.01 3.82 1x8mC1 VAL 3082 H 0.23 0.66 0.32 -0.55 8.24 8.91 1x8mC1 VAL 3082 HA 0.12 0.40 1.29 -0.75 4.13 5.18 1x8mC1 VAL 3082 HB 0.15 -0.06 0.04 -0.04 2.12 2.21 1x8mC1 VAL 3082 HG13 0.25 -0.00 -0.28 -0.04 0.97 0.90 1x8mC1 VAL 3082 HG23 0.12 -0.01 -0.33 -0.04 0.95 0.69 1x8mC1 ILE 3083 H 0.10 0.74 0.34 -0.55 8.25 8.88 1x8mC1 ILE 3083 HA -0.06 0.24 0.93 -0.75 4.18 4.54 1x8mC1 ILE 3083 HB -0.11 -0.03 0.05 -0.04 1.89 1.77 1x8mC1 ILE 3083 HG12 -0.69 0.07 -0.15 -0.04 1.49 0.67 1x8mC1 ILE 3083 HG13 -0.19 -0.09 -0.55 -0.04 1.21 0.34 1x8mC1 ILE 3083 HG23 -0.39 0.01 -0.26 -0.04 0.93 0.25 1x8mC1 ILE 3083 HD13 -0.60 -0.01 -0.19 -0.04 0.88 0.03 1x8mC1 ASN 3084 H 0.00 0.67 0.20 -0.55 8.53 8.85 1x8mC1 ASN 3084 HA -0.14 0.09 0.75 -0.75 4.76 4.71 1x8mC1 ASN 3084 HB2 0.07 -0.04 -0.08 -0.04 2.88 2.79 1x8mC1 ASN 3084 HB3 -0.03 0.16 0.08 -0.04 2.79 2.96 1x8mC1 ASN 3084 HD21 -0.13 0.64 -0.33 -0.04 7.03 7.17 1x8mC1 ASN 3084 HD22 -0.02 0.12 -0.50 -0.04 7.74 7.30 1x8mC1 ILE 3085 H -0.19 0.82 0.44 -0.55 8.25 8.77 1x8mC1 ILE 3085 HA -0.26 0.12 0.78 -0.75 4.18 4.07 1x8mC1 ILE 3085 HB -0.05 0.14 0.18 -0.04 1.89 2.11 1x8mC1 ILE 3085 HG12 -1.07 -0.03 -0.04 -0.04 1.49 0.31 1x8mC1 ILE 3085 HG13 -0.80 -0.03 0.02 -0.04 1.21 0.36 1x8mC1 ILE 3085 HG23 0.07 -0.03 -0.12 -0.04 0.93 0.81 1x8mC1 ILE 3085 HD13 -0.44 0.05 -0.24 -0.04 0.88 0.20 1x8mC1 GLY 3086 H -0.23 -0.23 0.12 -0.55 8.43 7.54 1x8mC1 GLY 3086 HA2 0.03 0.17 0.66 -0.51 4.01 4.35 1x8mC1 GLY 3086 HA3 -0.15 0.08 0.44 -0.51 4.01 3.87 1x8mC1 GLY 3087 H -0.07 0.79 0.02 -0.55 8.43 8.62 1x8mC1 GLY 3087 HA2 0.00 -0.01 0.45 -0.51 4.01 3.94 1x8mC1 GLY 3087 HA3 -0.03 0.40 0.35 -0.51 4.01 4.22 1x8mC1 ALA 3088 H 0.01 0.07 0.15 -0.55 8.40 8.09 1x8mC1 ALA 3088 HA 0.05 0.01 0.47 -0.75 4.34 4.11 1x8mC1 ALA 3088 HB3 0.04 0.01 0.10 -0.04 1.41 1.51 1x8mC1 GLY 3089 H 0.10 0.48 0.25 -0.55 8.43 8.72 1x8mC1 GLY 3089 HA2 0.11 -0.11 0.78 -0.51 4.01 4.29 1x8mC1 GLY 3089 HA3 0.18 0.06 0.46 -0.51 4.01 4.20 1x8mC1 THR 3090 H 0.31 1.00 0.46 -0.55 8.28 9.50 1x8mC1 THR 3090 HA 0.15 0.15 1.11 -0.75 4.39 5.04 1x8mC1 THR 3090 HB 0.09 -0.05 -0.25 -0.04 4.32 4.06 1x8mC1 THR 3090 HG23 0.02 -0.03 -0.26 -0.04 1.22 0.90 1x8mC1 ILE 3091 H 0.05 0.68 0.30 -0.55 8.25 8.73 1x8mC1 ILE 3091 HA -0.33 0.40 0.99 -0.75 4.18 4.49 1x8mC1 ILE 3091 HB -0.38 0.02 -0.15 -0.04 1.89 1.33 1x8mC1 ILE 3091 HG12 -0.30 -0.05 -0.36 -0.04 1.49 0.74 1x8mC1 ILE 3091 HG13 -0.95 0.02 -0.21 -0.04 1.21 0.02 1x8mC1 ILE 3091 HG23 0.00 -0.01 -0.04 -0.04 0.93 0.84 1x8mC1 ILE 3091 HD13 -0.19 -0.01 -0.20 -0.04 0.88 0.44 1x8mC1 THR 3092 H -0.23 0.69 0.25 -0.55 8.28 8.44 1x8mC1 THR 3092 HA -0.04 0.33 0.98 -0.75 4.39 4.90 1x8mC1 THR 3092 HB -0.11 -0.06 0.10 -0.04 4.32 4.21 1x8mC1 THR 3092 HG23 -0.08 -0.03 -0.54 -0.04 1.22 0.53 1x8mC1 VAL 3093 H 0.03 0.74 0.20 -0.55 8.24 8.66 1x8mC1 VAL 3093 HA -0.10 0.19 0.91 -0.75 4.13 4.37 1x8mC1 VAL 3093 HB 0.15 0.06 0.18 -0.04 2.12 2.47 1x8mC1 VAL 3093 HG13 -0.05 -0.01 -0.09 -0.04 0.97 0.77 1x8mC1 VAL 3093 HG23 -0.06 0.02 -0.14 -0.04 0.95 0.73 1x8mC1 ASP 3094 H -0.09 0.64 0.30 -0.55 8.40 8.71 1x8mC1 ASP 3094 HA -0.08 -0.00 0.37 -0.75 4.63 4.17 1x8mC1 ASP 3094 HB2 -0.06 0.15 -0.02 -0.04 2.71 2.74 1x8mC1 ASP 3094 HB3 -0.07 0.05 0.25 -0.04 2.70 2.88 1x8mC1 GLY 3095 H -0.07 0.09 -0.36 -0.55 8.43 7.55 1x8mC1 GLY 3095 HA2 -0.06 -0.02 0.23 -0.51 4.01 3.64 1x8mC1 GLY 3095 HA3 -0.06 0.16 0.47 -0.51 4.01 4.07 1x8mC1 GLN 3096 H -0.07 0.56 -0.65 -0.55 8.47 7.76 1x8mC1 GLN 3096 HA -0.15 0.06 0.61 -0.75 4.36 4.13 1x8mC1 GLN 3096 HB2 -0.10 0.03 0.09 -0.04 2.15 2.13 1x8mC1 GLN 3096 HB3 -0.10 0.03 0.17 -0.04 2.02 2.08 1x8mC1 GLN 3096 HG2 -0.76 0.02 -0.22 -0.04 2.40 1.41 1x8mC1 GLN 3096 HG3 -0.27 -0.01 0.03 -0.04 2.39 2.10 1x8mC1 GLN 3096 HE21 -0.02 -0.00 0.01 -0.04 6.97 6.91 1x8mC1 GLN 3096 HE22 -0.24 0.02 -0.01 -0.04 7.69 7.41 1x8mC1 CYS 3097 H -0.17 0.18 0.18 -0.55 8.50 8.14 1x8mC1 CYS 3097 HA -0.09 0.07 0.67 -0.75 4.58 4.48 1x8mC1 CYS 3097 HB2 -0.07 0.01 -0.04 -0.04 2.97 2.83 1x8mC1 CYS 3097 HB3 -0.09 0.00 0.08 -0.04 2.97 2.92 1x8mC1 TYR 3098 H 0.08 0.45 0.21 -0.55 8.29 8.48 1x8mC1 TYR 3098 HA 0.00 0.15 0.89 -0.75 4.56 4.85 1x8mC1 TYR 3098 HB2 -0.03 0.10 0.16 -0.04 3.06 3.24 1x8mC1 TYR 3098 HB3 0.02 0.01 -0.07 -0.04 2.98 2.90 1x8mC1 TYR 3098 HD2 -0.03 0.05 0.01 -0.04 7.15 7.14 1x8mC1 TYR 3098 HE2 -0.02 -0.01 -0.03 -0.04 6.85 6.75 1x8mC1 GLU 3099 H 0.12 0.20 0.11 -0.55 8.60 8.49 1x8mC1 GLU 3099 HA 0.10 0.19 0.90 -0.75 4.29 4.73 1x8mC1 GLU 3099 HB2 0.07 -0.01 0.18 -0.04 2.09 2.29 1x8mC1 GLU 3099 HB3 0.07 0.03 0.02 -0.04 1.99 2.07 1x8mC1 GLU 3099 HG2 0.04 0.02 -0.11 -0.04 2.34 2.25 1x8mC1 GLU 3099 HG3 0.04 -0.01 -0.04 -0.04 2.34 2.28 1x8mC1 ILE 3100 H 0.17 0.42 0.12 -0.55 8.25 8.41 1x8mC1 ILE 3100 HA 0.13 0.14 0.96 -0.75 4.18 4.65 1x8mC1 ILE 3100 HB 0.24 0.08 -0.16 -0.04 1.89 2.02 1x8mC1 ILE 3100 HG12 0.27 -0.00 -0.23 -0.04 1.49 1.49 1x8mC1 ILE 3100 HG13 0.17 -0.00 -0.23 -0.04 1.21 1.11 1x8mC1 ILE 3100 HG23 0.13 -0.02 -0.34 -0.04 0.93 0.66 1x8mC1 ILE 3100 HD13 0.45 0.06 -0.31 -0.04 0.88 1.04 1x8mC1 GLY 3101 H 0.09 0.15 0.04 -0.55 8.43 8.17 1x8mC1 GLY 3101 HA2 0.08 -0.00 0.65 -0.51 4.01 4.22 1x8mC1 GLY 3101 HA3 0.08 0.04 0.34 -0.51 4.01 3.96 1x8mC1 HIS 3102 H 0.15 0.04 0.07 -0.55 8.41 8.12 1x8mC1 HIS 3102 HA -0.02 0.17 0.29 -0.75 4.63 4.31 1x8mC1 HIS 3102 HB2 -0.00 -0.02 0.10 -0.04 3.26 3.30 1x8mC1 HIS 3102 HB3 0.02 -0.09 0.12 -0.04 3.20 3.20 1x8mC1 HIS 3102 HD2 0.04 -0.07 -0.15 -0.04 6.97 6.74 1x8mC1 HIS 3102 HE1 0.07 0.05 0.08 -0.04 7.75 7.90 1x8mC1 ARG 3103 H -0.35 0.72 0.33 -0.55 8.46 8.60 1x8mC1 ARG 3103 HA -0.20 0.05 0.37 -0.75 4.34 3.81 1x8mC1 ARG 3103 HB2 0.04 0.11 0.19 -0.04 1.90 2.19 1x8mC1 ARG 3103 HB3 0.06 -0.06 0.16 -0.04 1.80 1.92 1x8mC1 ARG 3103 HG2 -0.74 -0.11 -0.50 -0.04 1.67 0.27 1x8mC1 ARG 3103 HG3 0.10 -0.03 -0.12 -0.04 1.67 1.58 1x8mC1 ARG 3103 HD2 -0.17 0.04 0.02 -0.04 3.22 3.07 1x8mC1 ARG 3103 HD3 -0.20 0.01 -0.02 -0.04 3.22 2.97 1x8mC1 ASP 3104 H 0.01 0.46 -0.34 -0.55 8.40 7.99 1x8mC1 ASP 3104 HA 0.13 0.09 0.76 -0.75 4.63 4.86 1x8mC1 ASP 3104 HB2 0.09 0.39 0.01 -0.04 2.71 3.16 1x8mC1 ASP 3104 HB3 0.11 -0.01 0.04 -0.04 2.70 2.80 1x8mC1 ALA 3105 H 0.14 0.57 0.38 -0.55 8.40 8.95 1x8mC1 ALA 3105 HA 0.11 0.16 1.05 -0.75 4.34 4.90 1x8mC1 ALA 3105 HB3 0.02 0.01 0.01 -0.04 1.41 1.41 1x8mC1 LEU 3106 H 0.28 0.67 0.33 -0.55 8.37 9.10 1x8mC1 LEU 3106 HA 0.08 0.24 0.90 -0.75 4.35 4.81 1x8mC1 LEU 3106 HB2 -0.01 -0.00 -0.25 -0.04 1.64 1.34 1x8mC1 LEU 3106 HB3 0.01 -0.06 -0.06 -0.04 1.64 1.49 1x8mC1 LEU 3106 HG -0.21 0.03 -0.36 -0.04 1.64 1.06 1x8mC1 LEU 3106 HD13 -0.55 0.04 -0.24 -0.04 0.93 0.14 1x8mC1 LEU 3106 HD23 -0.24 -0.02 -0.18 -0.04 0.89 0.41 1x8mC1 TYR 3107 H 0.04 0.72 0.32 -0.55 8.29 8.82 1x8mC1 TYR 3107 HA -0.41 0.29 1.09 -0.75 4.56 4.78 1x8mC1 TYR 3107 HB2 -1.07 -0.02 0.01 -0.04 3.06 1.95 1x8mC1 TYR 3107 HB3 -0.22 0.04 0.20 -0.04 2.98 2.97 1x8mC1 TYR 3107 HD2 -0.40 0.03 -0.05 -0.04 7.15 6.69 1x8mC1 TYR 3107 HE2 -0.10 -0.04 -0.15 -0.04 6.85 6.52 1x8mC1 VAL 3108 H -0.61 0.56 0.23 -0.55 8.24 7.87 1x8mC1 VAL 3108 HA -0.35 0.09 1.00 -0.75 4.13 4.11 1x8mC1 VAL 3108 HB -0.31 -0.04 0.12 -0.04 2.12 1.84 1x8mC1 VAL 3108 HG13 -0.19 0.03 -0.09 -0.04 0.97 0.69 1x8mC1 VAL 3108 HG23 -0.22 0.00 -0.24 -0.04 0.95 0.44 1x8mC1 GLY 3109 H -0.30 0.13 0.06 -0.55 8.43 7.78 1x8mC1 GLY 3109 HA2 -0.40 0.02 0.61 -0.51 4.01 3.74 1x8mC1 GLY 3109 HA3 -0.09 0.22 0.39 -0.51 4.01 4.02 1x8mC1 LYS 3110 H -0.05 0.03 0.17 -0.55 8.42 8.01 1x8mC1 LYS 3110 HA -0.08 0.31 0.49 -0.75 4.32 4.28 1x8mC1 LYS 3110 HB2 -0.05 -0.00 -0.14 -0.04 1.87 1.64 1x8mC1 LYS 3110 HB3 -0.04 -0.15 -0.13 -0.04 1.79 1.43 1x8mC1 LYS 3110 HG2 -0.01 -0.06 -0.39 -0.04 1.46 0.96 1x8mC1 LYS 3110 HG3 -0.04 0.17 -0.16 -0.04 1.46 1.39 1x8mC1 LYS 3110 HD2 -0.01 0.16 -0.34 -0.04 1.69 1.46 1x8mC1 LYS 3110 HD3 -0.03 -0.19 -0.44 -0.04 1.68 0.97 1x8mC1 LYS 3110 HE2 -0.01 -0.11 -0.06 -0.04 2.99 2.77 1x8mC1 LYS 3110 HE3 -0.03 0.25 0.11 -0.04 2.99 3.28 1x8mC1 GLY 3111 H 0.05 0.57 0.17 -0.55 8.43 8.67 1x8mC1 GLY 3111 HA2 0.15 -0.01 0.30 -0.51 4.01 3.95 1x8mC1 GLY 3111 HA3 0.03 0.17 0.88 -0.51 4.01 4.58 1x8mC1 ALA 3112 H -0.03 0.42 -0.15 -0.55 8.40 8.10 1x8mC1 ALA 3112 HA -0.07 -0.03 0.32 -0.75 4.34 3.81 1x8mC1 ALA 3112 HB3 -0.08 -0.00 -0.03 -0.04 1.41 1.25 1x8mC1 LYS 3113 H -0.17 0.08 0.19 -0.55 8.42 7.96 1x8mC1 LYS 3113 HA -0.65 0.14 0.53 -0.75 4.32 3.59 1x8mC1 LYS 3113 HB2 -0.21 -0.06 0.13 -0.04 1.87 1.68 1x8mC1 LYS 3113 HB3 -0.35 -0.04 0.01 -0.04 1.79 1.37 1x8mC1 LYS 3113 HG2 -0.32 0.10 0.09 -0.04 1.46 1.28 1x8mC1 LYS 3113 HG3 -0.27 -0.01 0.03 -0.04 1.46 1.17 1x8mC1 LYS 3113 HD2 -0.79 -0.07 -0.03 -0.04 1.69 0.77 1x8mC1 LYS 3113 HD3 -1.94 0.05 -0.11 -0.04 1.68 -0.36 1x8mC1 LYS 3113 HE2 -0.28 -0.03 -0.03 -0.04 2.99 2.62 1x8mC1 LYS 3113 HE3 -0.26 0.12 -0.00 -0.04 2.99 2.82 1x8mC1 GLU 3114 H -0.11 0.11 0.10 -0.55 8.60 8.16 1x8mC1 GLU 3114 HA -0.03 0.23 0.87 -0.75 4.29 4.60 1x8mC1 GLU 3114 HB2 -0.06 0.03 -0.17 -0.04 2.09 1.84 1x8mC1 GLU 3114 HB3 -0.08 -0.07 0.05 -0.04 1.99 1.85 1x8mC1 GLU 3114 HG2 -0.07 0.01 -0.29 -0.04 2.34 1.94 1x8mC1 GLU 3114 HG3 -0.05 0.05 -0.05 -0.04 2.34 2.26 1x8mC1 VAL 3115 H -0.07 0.64 0.30 -0.55 8.24 8.56 1x8mC1 VAL 3115 HA -0.23 0.29 1.04 -0.75 4.13 4.48 1x8mC1 VAL 3115 HB -0.18 -0.02 0.06 -0.04 2.12 1.94 1x8mC1 VAL 3115 HG13 -0.67 0.01 -0.26 -0.04 0.97 0.01 1x8mC1 VAL 3115 HG23 -0.11 0.00 -0.24 -0.04 0.95 0.55 1x8mC1 VAL 3116 H -0.31 0.59 0.25 -0.55 8.24 8.22 1x8mC1 VAL 3116 HA -0.17 0.25 1.16 -0.75 4.13 4.62 1x8mC1 VAL 3116 HB -0.13 -0.08 0.13 -0.04 2.12 2.00 1x8mC1 VAL 3116 HG13 -0.04 0.01 -0.25 -0.04 0.97 0.65 1x8mC1 VAL 3116 HG23 -0.08 -0.01 -0.17 -0.04 0.95 0.65 1x8mC1 PHE 3117 H 0.04 0.98 0.43 -0.55 8.34 9.24 1x8mC1 PHE 3117 HA -0.23 0.27 0.97 -0.75 4.62 4.87 1x8mC1 PHE 3117 HB2 -0.03 -0.02 0.13 -0.04 3.15 3.19 1x8mC1 PHE 3117 HB3 -0.11 0.02 0.01 -0.04 3.06 2.94 1x8mC1 PHE 3117 HD2 -0.87 0.06 -0.11 -0.04 7.28 6.32 1x8mC1 PHE 3117 HE2 -0.34 -0.01 -0.19 -0.04 7.38 6.80 1x8mC1 PHE 3117 HZ -0.25 0.00 -0.22 -0.04 7.32 6.81 1x8mC1 ALA 3118 H 0.23 0.64 0.43 -0.55 8.40 9.15 1x8mC1 ALA 3118 HA 0.17 0.07 0.72 -0.75 4.34 4.55 1x8mC1 ALA 3118 HB3 0.07 0.02 -0.10 -0.04 1.41 1.37 1x8mC1 SER 3119 H 0.11 0.25 0.19 -0.55 8.46 8.46 1x8mC1 SER 3119 HA 0.10 0.17 0.96 -0.75 4.49 4.96 1x8mC1 SER 3119 HB2 0.04 0.01 0.02 -0.04 3.95 3.98 1x8mC1 SER 3119 HB3 0.01 0.04 0.10 -0.04 3.93 4.05 1x8mC1 ILE 3120 H 0.04 0.59 0.13 -0.55 8.25 8.46 1x8mC1 ILE 3120 HA 0.04 0.21 0.83 -0.75 4.18 4.51 1x8mC1 ILE 3120 HB 0.03 -0.00 0.10 -0.04 1.89 1.97 1x8mC1 ILE 3120 HG12 0.04 0.18 -0.30 -0.04 1.49 1.37 1x8mC1 ILE 3120 HG13 0.02 0.00 -0.11 -0.04 1.21 1.08 1x8mC1 ILE 3120 HG23 0.06 -0.01 -0.26 -0.04 0.93 0.67 1x8mC1 ILE 3120 HD13 0.03 -0.01 -0.06 -0.04 0.88 0.80 1x8mC1 ASP 3121 H 0.02 0.11 -0.60 -0.55 8.40 7.38 1x8mC1 ASP 3121 HA 0.01 0.02 0.34 -0.75 4.63 4.25 1x8mC1 ASP 3121 HB2 0.01 0.40 0.27 -0.04 2.71 3.35 1x8mC1 ASP 3121 HB3 0.00 0.00 -0.09 -0.04 2.70 2.57 1x8mC1 THR 3122 H 0.01 0.21 0.08 -0.55 8.28 8.03 1x8mC1 THR 3122 HA 0.01 0.10 0.36 -0.75 4.39 4.10 1x8mC1 THR 3122 HB 0.01 -0.02 0.06 -0.04 4.32 4.33 1x8mC1 THR 3122 HG23 0.01 0.12 0.12 -0.04 1.22 1.44 1x8mC1 GLY 3123 H 0.00 -0.04 -0.59 -0.55 8.43 7.25 1x8mC1 GLY 3123 HA2 -0.00 0.06 0.39 -0.51 4.01 3.95 1x8mC1 GLY 3123 HA3 -0.00 -0.02 0.23 -0.51 4.01 3.71 1x8mC1 THR 3124 H -0.01 0.18 -0.21 -0.55 8.28 7.70 1x8mC1 THR 3124 HA -0.02 0.19 0.76 -0.75 4.39 4.57 1x8mC1 THR 3124 HB -0.03 0.00 0.12 -0.04 4.32 4.37 1x8mC1 THR 3124 HG23 -0.01 -0.01 -0.17 -0.04 1.22 0.98 1x8mC1 PRO 3125 HA -0.04 0.01 0.35 -0.51 4.44 4.25 1x8mC1 PRO 3125 HB2 -0.07 0.11 -0.10 -0.04 2.28 2.17 1x8mC1 PRO 3125 HB3 -0.02 0.04 0.08 -0.04 2.02 2.08 1x8mC1 PRO 3125 HG2 -0.07 -0.04 -0.09 -0.04 2.03 1.80 1x8mC1 PRO 3125 HG3 -0.03 0.02 -0.03 -0.04 2.03 1.94 1x8mC1 PRO 3125 HD2 -0.03 0.12 -0.00 -0.04 3.68 3.73 1x8mC1 PRO 3125 HD3 -0.02 0.41 -0.31 -0.04 3.65 3.69 1x8mC1 ALA 3126 H -0.09 0.10 0.14 -0.55 8.40 8.00 1x8mC1 ALA 3126 HA -0.27 0.14 0.53 -0.75 4.34 3.99 1x8mC1 ALA 3126 HB3 -0.51 0.01 -0.06 -0.04 1.41 0.81 1x8mC1 LYS 3127 H -0.46 -0.09 0.11 -0.55 8.42 7.43 1x8mC1 LYS 3127 HA -0.81 0.24 0.79 -0.75 4.32 3.79 1x8mC1 LYS 3127 HB2 -0.38 -0.16 0.14 -0.04 1.87 1.43 1x8mC1 LYS 3127 HB3 -1.44 0.05 -0.02 -0.04 1.79 0.35 1x8mC1 LYS 3127 HG2 -0.75 0.04 -0.15 -0.04 1.46 0.55 1x8mC1 LYS 3127 HG3 -0.36 0.06 -0.44 -0.04 1.46 0.69 1x8mC1 LYS 3127 HD2 -0.10 0.02 -0.17 -0.04 1.69 1.41 1x8mC1 LYS 3127 HD3 -0.10 -0.01 -0.10 -0.04 1.68 1.43 1x8mC1 LYS 3127 HE2 -0.06 0.00 -0.09 -0.04 2.99 2.79 1x8mC1 LYS 3127 HE3 -0.09 0.05 -0.11 -0.04 2.99 2.80 1x8mC1 PHE 3128 H -0.16 0.77 0.12 -0.55 8.34 8.52 1x8mC1 PHE 3128 HA 0.01 0.12 0.69 -0.75 4.62 4.70 1x8mC1 PHE 3128 HB2 -0.22 0.03 0.20 -0.04 3.15 3.12 1x8mC1 PHE 3128 HB3 -0.16 0.03 -0.12 -0.04 3.06 2.77 1x8mC1 PHE 3128 HD2 0.04 0.09 -0.15 -0.04 7.28 7.21 1x8mC1 PHE 3128 HE2 0.13 -0.00 -0.14 -0.04 7.38 7.33 1x8mC1 PHE 3128 HZ 0.12 -0.04 -0.10 -0.04 7.32 7.26 1x8mC1 TYR 3129 H 0.21 0.68 0.41 -0.55 8.29 9.04 1x8mC1 TYR 3129 HA -0.15 0.18 0.94 -0.75 4.56 4.78 1x8mC1 TYR 3129 HB2 -0.25 -0.06 0.02 -0.04 3.06 2.72 1x8mC1 TYR 3129 HB3 -0.16 0.05 0.20 -0.04 2.98 3.02 1x8mC1 TYR 3129 HD2 -0.75 -0.05 -0.12 -0.04 7.15 6.18 1x8mC1 TYR 3129 HE2 -0.41 -0.03 -0.20 -0.04 6.85 6.17 1x8mC1 TYR 3130 H -1.04 0.70 0.37 -0.55 8.29 7.76 1x8mC1 TYR 3130 HA -0.34 0.35 1.14 -0.75 4.56 4.96 1x8mC1 TYR 3130 HB2 -0.14 0.01 -0.05 -0.04 3.06 2.84 1x8mC1 TYR 3130 HB3 -0.17 -0.10 -0.34 -0.04 2.98 2.32 1x8mC1 TYR 3130 HD2 -0.16 -0.00 -0.46 -0.04 7.15 6.49 1x8mC1 TYR 3130 HE2 -0.02 0.03 -0.33 -0.04 6.85 6.48 1x8mC1 ASN 3131 H -0.04 0.58 0.40 -0.55 8.53 8.92 1x8mC1 ASN 3131 HA -0.23 0.27 0.88 -0.75 4.76 4.93 1x8mC1 ASN 3131 HB2 -0.06 -0.04 0.07 -0.04 2.88 2.81 1x8mC1 ASN 3131 HB3 -0.06 -0.01 -0.05 -0.04 2.79 2.63 1x8mC1 ASN 3131 HD21 0.03 0.04 -0.11 -0.04 7.03 6.95 1x8mC1 ASN 3131 HD22 -0.01 -0.07 -0.07 -0.04 7.74 7.55 1x8mC1 CYS 3132 H -0.01 0.59 0.33 -0.55 8.50 8.86 1x8mC1 CYS 3132 HA -0.07 0.21 1.09 -0.75 4.58 5.05 1x8mC1 CYS 3132 HB2 0.07 -0.07 -0.14 -0.04 2.97 2.79 1x8mC1 CYS 3132 HB3 0.16 -0.00 0.08 -0.04 2.97 3.16 1x8mC1 ALA 3133 H -0.09 0.42 0.31 -0.55 8.40 8.49 1x8mC1 ALA 3133 HA -0.07 0.37 1.06 -0.75 4.34 4.95 1x8mC1 ALA 3133 HB3 -0.04 -0.03 0.00 -0.04 1.41 1.30 1x8mC1 PRO 3134 HA -0.03 0.22 0.63 -0.51 4.44 4.75 1x8mC1 PRO 3134 HB2 -0.03 -0.07 0.05 -0.04 2.28 2.20 1x8mC1 PRO 3134 HB3 0.04 0.05 0.10 -0.04 2.02 2.17 1x8mC1 PRO 3134 HG2 -0.00 0.01 0.03 -0.04 2.03 2.02 1x8mC1 PRO 3134 HG3 -0.01 0.07 0.08 -0.04 2.03 2.13 1x8mC1 PRO 3134 HD2 -0.05 0.07 0.21 -0.04 3.68 3.87 1x8mC1 PRO 3134 HD3 -0.07 0.37 0.21 -0.04 3.65 4.12 1x8mC1 ALA 3135 H -0.02 0.75 0.17 -0.55 8.40 8.75 1x8mC1 ALA 3135 HA -0.11 0.05 0.84 -0.75 4.34 4.36 1x8mC1 ALA 3135 HB3 -0.02 0.02 -0.19 -0.04 1.41 1.18 1x8mC1 HIS 3136 H -0.11 0.09 0.11 -0.55 8.41 7.96 1x8mC1 HIS 3136 HA -0.02 0.20 0.70 -0.75 4.63 4.76 1x8mC1 HIS 3136 HB2 0.00 -0.01 0.04 -0.04 3.26 3.25 1x8mC1 HIS 3136 HB3 -0.01 0.01 0.05 -0.04 3.20 3.21 1x8mC1 HIS 3136 HD2 0.01 0.01 -0.01 -0.04 6.97 6.93 1x8mC1 HIS 3136 HE1 0.01 0.02 -0.10 -0.04 7.75 7.64 1x8mC1 THR 3137 H 0.00 0.06 0.05 -0.55 8.28 7.85 1x8mC1 THR 3137 HA -0.07 0.25 0.91 -0.75 4.39 4.73 1x8mC1 THR 3137 HB -0.50 0.05 -0.25 -0.04 4.32 3.57 1x8mC1 THR 3137 HG23 -0.13 0.01 0.04 -0.04 1.22 1.09 1x8mC1 THR 3138 H -0.15 0.18 0.10 -0.55 8.28 7.86 1x8mC1 THR 3138 HA -0.06 -0.01 0.85 -0.75 4.39 4.42 1x8mC1 THR 3138 HB -0.03 0.30 0.10 -0.04 4.32 4.64 1x8mC1 THR 3138 HG23 -0.04 -0.04 -0.08 -0.04 1.22 1.02 1x8mC1 TYR 3139 H 0.14 0.08 0.21 -0.55 8.29 8.17 1x8mC1 TYR 3139 HA 0.04 0.18 0.78 -0.75 4.56 4.81 1x8mC1 TYR 3139 HB2 0.16 -0.08 0.01 -0.04 3.06 3.11 1x8mC1 TYR 3139 HB3 0.04 0.14 0.03 -0.04 2.98 3.15 1x8mC1 TYR 3139 HD2 0.02 -0.04 -0.11 -0.04 7.15 6.98 1x8mC1 TYR 3139 HE2 -0.00 -0.02 -0.22 -0.04 6.85 6.57 1x8mC1 PRO 3140 HA 0.08 -0.03 0.48 -0.51 4.44 4.46 1x8mC1 PRO 3140 HB2 0.08 0.16 0.02 -0.04 2.28 2.50 1x8mC1 PRO 3140 HB3 0.07 -0.01 0.12 -0.04 2.02 2.16 1x8mC1 PRO 3140 HG2 0.09 0.05 0.08 -0.04 2.03 2.20 1x8mC1 PRO 3140 HG3 0.09 0.03 0.08 -0.04 2.03 2.19 1x8mC1 PRO 3140 HD2 0.29 0.08 0.21 -0.04 3.68 4.21 1x8mC1 PRO 3140 HD3 0.15 0.13 0.16 -0.04 3.65 4.05 1x8mC1 THR 3141 H 0.05 0.05 0.23 -0.55 8.28 8.06 1x8mC1 THR 3141 HA -0.03 0.15 0.68 -0.75 4.39 4.43 1x8mC1 THR 3141 HB 0.04 -0.04 0.21 -0.04 4.32 4.49 1x8mC1 THR 3141 HG23 -0.22 0.02 -0.09 -0.04 1.22 0.88 1x8mC1 LYS 3142 H 0.04 0.51 0.40 -0.55 8.42 8.82 1x8mC1 LYS 3142 HA -0.01 0.08 0.74 -0.75 4.32 4.38 1x8mC1 LYS 3142 HB2 0.06 0.08 -0.19 -0.04 1.87 1.78 1x8mC1 LYS 3142 HB3 0.08 -0.02 -0.02 -0.04 1.79 1.79 1x8mC1 LYS 3142 HG2 0.08 0.05 -0.46 -0.04 1.46 1.08 1x8mC1 LYS 3142 HG3 0.05 -0.08 0.11 -0.04 1.46 1.50 1x8mC1 LYS 3142 HD2 0.03 -0.05 0.02 -0.04 1.69 1.64 1x8mC1 LYS 3142 HD3 0.03 -0.02 -0.07 -0.04 1.68 1.57 1x8mC1 LYS 3142 HE2 0.04 0.03 0.02 -0.04 2.99 3.04 1x8mC1 LYS 3142 HE3 0.03 -0.08 0.07 -0.04 2.99 2.97 1x8mC1 LYS 3143 H 0.00 0.15 0.19 -0.55 8.42 8.21 1x8mC1 LYS 3143 HA 0.02 0.25 0.92 -0.75 4.32 4.76 1x8mC1 LYS 3143 HB2 -0.03 -0.05 0.09 -0.04 1.87 1.83 1x8mC1 LYS 3143 HB3 0.07 -0.04 0.17 -0.04 1.79 1.95 1x8mC1 LYS 3143 HG2 0.07 -0.07 -0.27 -0.04 1.46 1.15 1x8mC1 LYS 3143 HG3 0.08 0.15 0.06 -0.04 1.46 1.71 1x8mC1 LYS 3143 HD2 0.15 -0.04 -0.01 -0.04 1.69 1.74 1x8mC1 LYS 3143 HD3 0.12 -0.05 0.02 -0.04 1.68 1.74 1x8mC1 LYS 3143 HE2 0.08 -0.09 -0.01 -0.04 2.99 2.93 1x8mC1 LYS 3143 HE3 0.10 -0.02 0.10 -0.04 2.99 3.13 1x8mC1 VAL 3144 H 0.13 0.61 0.21 -0.55 8.24 8.64 1x8mC1 VAL 3144 HA 0.03 0.15 0.90 -0.75 4.13 4.46 1x8mC1 VAL 3144 HB 0.10 -0.09 -0.02 -0.04 2.12 2.06 1x8mC1 VAL 3144 HG13 -0.15 0.06 -0.10 -0.04 0.97 0.74 1x8mC1 VAL 3144 HG23 0.21 0.04 -0.34 -0.04 0.95 0.82 1x8mC1 THR 3145 H -0.02 0.14 0.15 -0.55 8.28 8.01 1x8mC1 THR 3145 HA 0.05 0.24 1.00 -0.75 4.39 4.93 1x8mC1 THR 3145 HB 0.02 0.04 0.13 -0.04 4.32 4.47 1x8mC1 THR 3145 HG23 0.05 0.01 -0.05 -0.04 1.22 1.19 1x8mC1 PRO 3146 HA -0.22 0.09 0.35 -0.51 4.44 4.15 1x8mC1 PRO 3146 HB2 -0.01 -0.04 0.06 -0.04 2.28 2.25 1x8mC1 PRO 3146 HB3 -0.01 0.05 0.08 -0.04 2.02 2.09 1x8mC1 PRO 3146 HG2 0.05 0.04 0.05 -0.04 2.03 2.14 1x8mC1 PRO 3146 HG3 0.08 0.20 0.09 -0.04 2.03 2.35 1x8mC1 PRO 3146 HD2 0.02 0.00 0.16 -0.04 3.68 3.83 1x8mC1 PRO 3146 HD3 0.07 0.20 0.15 -0.04 3.65 4.02 1x8mC1 ASP 3147 H -0.03 -0.00 -0.32 -0.55 8.40 7.50 1x8mC1 ASP 3147 HA -0.03 0.07 0.36 -0.75 4.63 4.27 1x8mC1 ASP 3147 HB2 -0.02 -0.12 0.09 -0.04 2.71 2.62 1x8mC1 ASP 3147 HB3 -0.02 0.06 -0.02 -0.04 2.70 2.68 1x8mC1 GLU 3148 H -0.06 -0.00 -0.04 -0.55 8.60 7.95 1x8mC1 GLU 3148 HA -0.04 0.04 0.40 -0.75 4.29 3.93 1x8mC1 GLU 3148 HB2 -0.05 0.07 0.10 -0.04 2.09 2.16 1x8mC1 GLU 3148 HB3 -0.03 -0.05 0.15 -0.04 1.99 2.02 1x8mC1 GLU 3148 HG2 -0.07 0.02 0.20 -0.04 2.34 2.46 1x8mC1 GLU 3148 HG3 -0.09 0.09 0.06 -0.04 2.34 2.35 1x8mC1 VAL 3149 H -0.17 0.25 -0.58 -0.55 8.24 7.19 1x8mC1 VAL 3149 HA -0.17 0.09 0.56 -0.75 4.13 3.86 1x8mC1 VAL 3149 HB -0.29 0.18 0.08 -0.04 2.12 2.05 1x8mC1 VAL 3149 HG13 -0.20 -0.01 -0.29 -0.04 0.97 0.43 1x8mC1 VAL 3149 HG23 -0.82 0.04 -0.24 -0.04 0.95 -0.11 1x8mC1 SER 3150 H -0.06 0.11 0.12 -0.55 8.46 8.08 1x8mC1 SER 3150 HA -0.03 0.22 0.79 -0.75 4.49 4.71 1x8mC1 SER 3150 HB2 -0.01 -0.08 0.22 -0.04 3.95 4.04 1x8mC1 SER 3150 HB3 -0.01 -0.01 0.09 -0.04 3.93 3.96 1x8mC1 PRO 3151 HA 0.01 0.14 0.41 -0.51 4.44 4.49 1x8mC1 PRO 3151 HB2 0.01 -0.05 -0.11 -0.04 2.28 2.08 1x8mC1 PRO 3151 HB3 -0.01 0.00 -0.02 -0.04 2.02 1.95 1x8mC1 PRO 3151 HG2 -0.01 -0.04 0.06 -0.04 2.03 2.01 1x8mC1 PRO 3151 HG3 -0.01 0.01 0.03 -0.04 2.03 2.02 1x8mC1 PRO 3151 HD2 -0.03 0.09 0.29 -0.04 3.68 4.00 1x8mC1 PRO 3151 HD3 -0.05 0.33 0.03 -0.04 3.65 3.92 1x8mC1 VAL 3152 H 0.04 0.47 0.32 -0.55 8.24 8.52 1x8mC1 VAL 3152 HA 0.02 0.15 0.92 -0.75 4.13 4.47 1x8mC1 VAL 3152 HB 0.07 -0.04 0.19 -0.04 2.12 2.30 1x8mC1 VAL 3152 HG13 0.03 -0.02 -0.17 -0.04 0.97 0.77 1x8mC1 VAL 3152 HG23 0.04 0.06 -0.02 -0.04 0.95 0.99 1x8mC1 THR 3153 H 0.02 0.20 0.17 -0.55 8.28 8.12 1x8mC1 THR 3153 HA 0.03 0.22 1.05 -0.75 4.39 4.93 1x8mC1 THR 3153 HB 0.01 -0.02 0.14 -0.04 4.32 4.41 1x8mC1 THR 3153 HG23 0.01 0.00 -0.13 -0.04 1.22 1.07 1x8mC1 LEU 3154 H 0.03 0.73 0.40 -0.55 8.37 8.98 1x8mC1 LEU 3154 HA 0.02 0.19 0.87 -0.75 4.35 4.66 1x8mC1 LEU 3154 HB2 0.04 0.06 -0.04 -0.04 1.64 1.66 1x8mC1 LEU 3154 HB3 0.02 -0.07 -0.00 -0.04 1.64 1.55 1x8mC1 LEU 3154 HG 0.00 -0.07 0.06 -0.04 1.64 1.60 1x8mC1 LEU 3154 HD13 0.02 0.04 -0.14 -0.04 0.93 0.81 1x8mC1 LEU 3154 HD23 0.01 0.01 -0.08 -0.04 0.89 0.79 1x8mC1 GLY 3155 H 0.01 0.14 0.14 -0.55 8.43 8.18 1x8mC1 GLY 3155 HA2 0.01 0.07 0.39 -0.51 4.01 3.98 1x8mC1 GLY 3155 HA3 0.03 -0.05 0.59 -0.51 4.01 4.07 1x8mC1 ASP 3156 H 0.02 0.17 0.24 -0.55 8.40 8.28 1x8mC1 ASP 3156 HA 0.01 0.30 0.84 -0.75 4.63 5.03 1x8mC1 ASP 3156 HB2 -0.00 0.14 -0.14 -0.04 2.71 2.67 1x8mC1 ASP 3156 HB3 -0.00 -0.11 0.09 -0.04 2.70 2.63 1x8mC1 ASN 3157 H 0.01 0.27 0.12 -0.55 8.53 8.39 1x8mC1 ASN 3157 HA 0.03 0.15 0.28 -0.75 4.76 4.46 1x8mC1 ASN 3157 HB2 0.01 -0.01 0.00 -0.04 2.88 2.85 1x8mC1 ASN 3157 HB3 0.02 0.12 0.06 -0.04 2.79 2.94 1x8mC1 ASN 3157 HD21 0.01 0.03 0.01 -0.04 7.03 7.03 1x8mC1 ASN 3157 HD22 0.01 0.02 0.01 -0.04 7.74 7.74 1x8mC1 LEU 3158 H 0.01 -0.04 -0.45 -0.55 8.37 7.34 1x8mC1 LEU 3158 HA 0.00 0.14 0.42 -0.75 4.35 4.16 1x8mC1 LEU 3158 HB2 -0.00 -0.02 0.08 -0.04 1.64 1.66 1x8mC1 LEU 3158 HB3 -0.01 -0.10 0.09 -0.04 1.64 1.58 1x8mC1 LEU 3158 HG -0.01 0.05 -0.09 -0.04 1.64 1.55 1x8mC1 LEU 3158 HD13 -0.00 0.01 0.02 -0.04 0.93 0.92 1x8mC1 LEU 3158 HD23 -0.02 0.00 -0.01 -0.04 0.89 0.82 1x8mC1 THR 3159 H -0.01 0.01 -0.04 -0.55 8.28 7.70 1x8mC1 THR 3159 HA -0.05 0.18 0.49 -0.75 4.39 4.26 1x8mC1 THR 3159 HB -0.07 0.03 0.14 -0.04 4.32 4.38 1x8mC1 THR 3159 HG23 -0.07 0.01 0.02 -0.04 1.22 1.14 1x8mC1 SER 3160 H 0.04 0.13 -0.96 -0.55 8.46 7.12 1x8mC1 SER 3160 HA 0.08 0.10 0.24 -0.75 4.49 4.15 1x8mC1 SER 3160 HB2 0.14 0.11 -0.10 -0.04 3.95 4.06 1x8mC1 SER 3160 HB3 0.33 0.11 0.12 -0.04 3.93 4.45 1x8mC1 ASN 3161 H 0.06 0.09 -0.25 -0.55 8.53 7.88 1x8mC1 ASN 3161 HA 0.15 0.38 0.65 -0.75 4.76 5.18 1x8mC1 ASN 3161 HB2 0.05 -0.58 0.31 -0.04 2.88 2.62 1x8mC1 ASN 3161 HB3 0.08 0.10 -0.04 -0.04 2.79 2.89 1x8mC1 ASN 3161 HD21 -0.01 0.07 0.01 -0.04 7.03 7.06 1x8mC1 ASN 3161 HD22 0.01 -0.09 0.08 -0.04 7.74 7.71 1x8mC1 ARG 3162 H 0.04 -0.26 0.01 -0.55 8.46 7.70 1x8mC1 ARG 3162 HA 0.03 0.39 0.37 -0.75 4.34 4.37 1x8mC1 ARG 3162 HB2 0.03 -0.24 -0.41 -0.04 1.90 1.23 1x8mC1 ARG 3162 HB3 0.02 0.15 -0.04 -0.04 1.80 1.89 1x8mC1 ARG 3162 HG2 0.01 -0.02 -0.08 -0.04 1.67 1.54 1x8mC1 ARG 3162 HG3 0.01 0.04 -0.12 -0.04 1.67 1.56 1x8mC1 ARG 3162 HD2 0.02 0.22 -0.24 -0.04 3.22 3.18 1x8mC1 ARG 3162 HD3 0.01 -0.24 -0.06 -0.04 3.22 2.89 1x8mC1 ARG 3163 H 0.03 0.51 0.23 -0.55 8.46 8.68 1x8mC1 ARG 3163 HA 0.00 0.24 0.95 -0.75 4.34 4.78 1x8mC1 ARG 3163 HB2 0.03 -0.01 -0.32 -0.04 1.90 1.55 1x8mC1 ARG 3163 HB3 0.04 0.15 -0.37 -0.04 1.80 1.59 1x8mC1 ARG 3163 HG2 0.06 -0.11 -0.22 -0.04 1.67 1.36 1x8mC1 ARG 3163 HG3 0.07 -0.03 -0.32 -0.04 1.67 1.35 1x8mC1 ARG 3163 HD2 0.19 0.05 -0.24 -0.04 3.22 3.18 1x8mC1 ARG 3163 HD3 0.14 0.11 -0.24 -0.04 3.22 3.19 1x8mC1 THR 3164 H -0.00 0.67 0.33 -0.55 8.28 8.74 1x8mC1 THR 3164 HA 0.03 0.23 1.09 -0.75 4.39 4.99 1x8mC1 THR 3164 HB 0.01 -0.02 0.17 -0.04 4.32 4.44 1x8mC1 THR 3164 HG23 0.02 -0.00 -0.26 -0.04 1.22 0.93 1x8mC1 ILE 3165 H 0.06 0.82 0.36 -0.55 8.25 8.94 1x8mC1 ILE 3165 HA 0.12 0.16 0.98 -0.75 4.18 4.68 1x8mC1 ILE 3165 HB 0.24 -0.01 -0.11 -0.04 1.89 1.97 1x8mC1 ILE 3165 HG12 0.09 0.23 0.17 -0.04 1.49 1.94 1x8mC1 ILE 3165 HG13 0.12 -0.08 0.23 -0.04 1.21 1.43 1x8mC1 ILE 3165 HG23 0.15 -0.00 -0.18 -0.04 0.93 0.86 1x8mC1 ILE 3165 HD13 0.14 -0.01 -0.06 -0.04 0.88 0.90 1x8mC1 ASN 3166 H 0.12 0.89 0.30 -0.55 8.53 9.30 1x8mC1 ASN 3166 HA 0.02 0.13 0.80 -0.75 4.76 4.96 1x8mC1 ASN 3166 HB2 0.15 -0.05 0.23 -0.04 2.88 3.16 1x8mC1 ASN 3166 HB3 -0.09 0.05 -0.04 -0.04 2.79 2.67 1x8mC1 ASN 3166 HD21 0.03 -0.06 -0.10 -0.04 7.03 6.85 1x8mC1 ASN 3166 HD22 0.06 0.50 0.18 -0.04 7.74 8.43 1x8mC1 LYS 3167 H 0.04 0.25 -0.04 -0.55 8.42 8.12 1x8mC1 LYS 3167 HA 0.08 0.06 0.68 -0.75 4.32 4.37 1x8mC1 LYS 3167 HB2 0.06 0.02 0.09 -0.04 1.87 1.99 1x8mC1 LYS 3167 HB3 0.13 0.02 -0.14 -0.04 1.79 1.76 1x8mC1 LYS 3167 HG2 0.33 -0.01 -0.20 -0.04 1.46 1.54 1x8mC1 LYS 3167 HG3 0.17 0.06 -0.12 -0.04 1.46 1.53 1x8mC1 LYS 3167 HD2 0.14 0.03 -0.04 -0.04 1.69 1.77 1x8mC1 LYS 3167 HD3 0.21 -0.02 -0.09 -0.04 1.68 1.75 1x8mC1 LYS 3167 HE2 0.26 -0.05 -0.05 -0.04 2.99 3.12 1x8mC1 LYS 3167 HE3 0.50 -0.02 -0.10 -0.04 2.99 3.33 1x8mC1 TYR 3168 H -0.05 0.22 0.26 -0.55 8.29 8.17 1x8mC1 TYR 3168 HA -0.26 0.12 0.48 -0.75 4.56 4.15 1x8mC1 TYR 3168 HB2 -0.80 -0.02 -0.00 -0.04 3.06 2.20 1x8mC1 TYR 3168 HB3 -1.06 -0.01 -0.16 -0.04 2.98 1.71 1x8mC1 TYR 3168 HD2 -0.32 0.01 -0.10 -0.04 7.15 6.69 1x8mC1 TYR 3168 HE2 -0.13 0.09 -0.06 -0.04 6.85 6.71 1x8mC1 PHE 3169 H -0.27 0.38 0.10 -0.55 8.34 8.00 1x8mC1 PHE 3169 HA -0.07 0.23 0.86 -0.75 4.62 4.88 1x8mC1 PHE 3169 HB2 -0.10 -0.24 0.14 -0.04 3.15 2.91 1x8mC1 PHE 3169 HB3 -0.13 0.10 -0.11 -0.04 3.06 2.88 1x8mC1 PHE 3169 HD2 -0.07 0.05 -0.18 -0.04 7.28 7.03 1x8mC1 PHE 3169 HE2 0.02 -0.01 -0.24 -0.04 7.38 7.10 1x8mC1 PHE 3169 HZ 0.04 0.04 -0.20 -0.04 7.32 7.16 1x8mC1 VAL 3170 H 0.04 0.34 0.07 -0.55 8.24 8.14 1x8mC1 VAL 3170 HA 0.06 0.21 0.58 -0.75 4.13 4.23 1x8mC1 VAL 3170 HB 0.08 0.01 0.07 -0.04 2.12 2.24 1x8mC1 VAL 3170 HG13 0.17 0.01 -0.20 -0.04 0.97 0.91 1x8mC1 VAL 3170 HG23 0.04 -0.03 -0.25 -0.04 0.95 0.67 1x8mC1 PRO 3171 HA -0.07 0.20 0.48 -0.51 4.44 4.54 1x8mC1 PRO 3171 HB2 0.00 -0.05 0.11 -0.04 2.28 2.31 1x8mC1 PRO 3171 HB3 -0.02 0.02 0.09 -0.04 2.02 2.07 1x8mC1 PRO 3171 HG2 0.02 0.09 0.10 -0.04 2.03 2.20 1x8mC1 PRO 3171 HG3 -0.02 0.05 0.11 -0.04 2.03 2.13 1x8mC1 PRO 3171 HD2 0.05 0.06 0.22 -0.04 3.68 3.97 1x8mC1 PRO 3171 HD3 0.04 0.18 0.24 -0.04 3.65 4.06 1x8mC1 ASP 3172 H 0.01 0.05 -0.21 -0.55 8.40 7.70 1x8mC1 ASP 3172 HA -0.01 0.13 0.45 -0.75 4.63 4.44 1x8mC1 ASP 3172 HB2 -0.00 0.04 0.14 -0.04 2.71 2.85 1x8mC1 ASP 3172 HB3 0.01 -0.04 0.07 -0.04 2.70 2.70 1x8mC1 VAL 3173 H -0.02 0.48 -0.26 -0.55 8.24 7.90 1x8mC1 VAL 3173 HA -0.02 0.18 1.00 -0.75 4.13 4.54 1x8mC1 VAL 3173 HB -0.04 0.01 0.03 -0.04 2.12 2.08 1x8mC1 VAL 3173 HG13 0.00 0.09 0.03 -0.04 0.97 1.05 1x8mC1 VAL 3173 HG23 -0.01 0.01 -0.07 -0.04 0.95 0.83 1x8mC1 LEU 3174 H -0.05 0.50 0.19 -0.55 8.37 8.47 1x8mC1 LEU 3174 HA -0.08 0.06 0.44 -0.75 4.35 4.02 1x8mC1 LEU 3174 HB2 -0.10 -0.04 0.12 -0.04 1.64 1.58 1x8mC1 LEU 3174 HB3 -0.03 0.10 -0.32 -0.04 1.64 1.36 1x8mC1 LEU 3174 HG -0.39 0.10 -0.48 -0.04 1.64 0.83 1x8mC1 LEU 3174 HD13 -0.20 -0.00 -0.13 -0.04 0.93 0.56 1x8mC1 LEU 3174 HD23 0.02 0.02 -0.15 -0.04 0.89 0.74 1x8mC1 GLU 3175 H -0.25 0.15 0.13 -0.55 8.60 8.08 1x8mC1 GLU 3175 HA -0.35 0.22 0.94 -0.75 4.29 4.34 1x8mC1 GLU 3175 HB2 -0.47 -0.04 0.10 -0.04 2.09 1.64 1x8mC1 GLU 3175 HB3 -1.48 0.01 -0.09 -0.04 1.99 0.38 1x8mC1 GLU 3175 HG2 -0.28 0.04 0.01 -0.04 2.34 2.07 1x8mC1 GLU 3175 HG3 -0.19 0.03 -0.13 -0.04 2.34 2.01 1x8mC1 THR 3176 H -0.40 0.38 0.13 -0.55 8.28 7.85 1x8mC1 THR 3176 HA -0.23 0.09 0.58 -0.75 4.39 4.07 1x8mC1 THR 3176 HB -0.14 -0.19 0.01 -0.04 4.32 3.95 1x8mC1 THR 3176 HG23 -0.89 0.00 -0.41 -0.04 1.22 -0.12 1x8mC1 CYS 3177 H 0.12 0.08 0.11 -0.55 8.50 8.25 1x8mC1 CYS 3177 HA 0.13 0.14 0.59 -0.75 4.58 4.69 1x8mC1 CYS 3177 HB2 0.01 0.02 0.23 -0.04 2.97 3.18 1x8mC1 CYS 3177 HB3 -0.04 0.02 0.10 -0.04 2.97 3.00 1x8mC1 GLN 3178 H -0.00 -0.12 0.09 -0.55 8.47 7.89 1x8mC1 GLN 3178 HA -0.00 0.24 0.93 -0.75 4.36 4.77 1x8mC1 GLN 3178 HB2 -0.03 0.00 0.07 -0.04 2.15 2.16 1x8mC1 GLN 3178 HB3 -0.01 -0.06 -0.02 -0.04 2.02 1.89 1x8mC1 GLN 3178 HG2 -0.03 0.04 -0.04 -0.04 2.40 2.32 1x8mC1 GLN 3178 HG3 -0.09 -0.05 -0.23 -0.04 2.39 1.98 1x8mC1 GLN 3178 HE21 -0.01 0.01 0.03 -0.04 6.97 6.97 1x8mC1 GLN 3178 HE22 -0.01 0.03 0.04 -0.04 7.69 7.70 1x8mC1 LEU 3179 H 0.00 -0.11 0.09 -0.55 8.37 7.80 1x8mC1 LEU 3179 HA 0.02 0.20 0.40 -0.75 4.35 4.22 1x8mC1 LEU 3179 HB2 0.00 -0.05 0.04 -0.04 1.64 1.60 1x8mC1 LEU 3179 HB3 -0.00 -0.04 -0.04 -0.04 1.64 1.52 1x8mC1 LEU 3179 HG 0.05 0.00 -0.25 -0.04 1.64 1.39 1x8mC1 LEU 3179 HD13 0.00 0.02 -0.10 -0.04 0.93 0.81 1x8mC1 LEU 3179 HD23 -0.03 0.00 -0.17 -0.04 0.89 0.65 1x8mC1 SER 3180 H 0.07 0.35 0.32 -0.55 8.46 8.65 1x8mC1 SER 3180 HA 0.10 0.34 0.75 -0.75 4.49 4.92 1x8mC1 SER 3180 HB2 0.21 -0.05 0.09 -0.04 3.95 4.16 1x8mC1 SER 3180 HB3 0.29 -0.03 -0.01 -0.04 3.93 4.14 1x8mC1 MET 3181 H -0.03 0.35 0.28 -0.55 8.47 8.53 1x8mC1 MET 3181 HA -0.70 0.34 1.11 -0.75 4.52 4.52 1x8mC1 MET 3181 HB2 0.04 -0.11 -0.00 -0.04 2.15 2.04 1x8mC1 MET 3181 HB3 -0.38 0.07 0.07 -0.04 2.03 1.75 1x8mC1 MET 3181 HG2 -0.08 0.06 0.06 -0.04 2.63 2.63 1x8mC1 MET 3181 HG3 0.04 -0.12 -0.42 -0.04 2.56 2.02 1x8mC1 MET 3181 HE3 -0.01 0.03 -0.18 -0.04 2.10 1.91 1x8mC1 GLY 3182 H -1.91 0.67 0.43 -0.55 8.43 7.07 1x8mC1 GLY 3182 HA2 -0.57 -0.05 0.79 -0.51 4.01 3.68 1x8mC1 GLY 3182 HA3 -1.25 0.03 0.31 -0.51 4.01 2.59 1x8mC1 LEU 3183 H -0.05 0.77 0.36 -0.55 8.37 8.90 1x8mC1 LEU 3183 HA -0.21 0.27 1.12 -0.75 4.35 4.78 1x8mC1 LEU 3183 HB2 -0.23 -0.02 -0.06 -0.04 1.64 1.29 1x8mC1 LEU 3183 HB3 0.12 -0.00 0.17 -0.04 1.64 1.89 1x8mC1 LEU 3183 HG 0.13 0.05 -0.10 -0.04 1.64 1.69 1x8mC1 LEU 3183 HD13 0.07 -0.00 -0.07 -0.04 0.93 0.88 1x8mC1 LEU 3183 HD23 0.03 -0.00 -0.42 -0.04 0.89 0.46 1x8mC1 THR 3184 H -0.32 0.71 0.36 -0.55 8.28 8.49 1x8mC1 THR 3184 HA -0.02 0.32 1.16 -0.75 4.39 5.09 1x8mC1 THR 3184 HB -1.03 0.02 0.07 -0.04 4.32 3.34 1x8mC1 THR 3184 HG23 -0.01 -0.01 -0.34 -0.04 1.22 0.82 1x8mC1 GLU 3185 H -0.05 0.60 0.33 -0.55 8.60 8.93 1x8mC1 GLU 3185 HA -0.15 0.18 1.20 -0.75 4.29 4.76 1x8mC1 GLU 3185 HB2 -0.05 -0.02 -0.06 -0.04 2.09 1.92 1x8mC1 GLU 3185 HB3 -0.03 -0.05 0.13 -0.04 1.99 1.99 1x8mC1 GLU 3185 HG2 -0.06 0.09 -0.20 -0.04 2.34 2.13 1x8mC1 GLU 3185 HG3 -0.11 0.03 0.02 -0.04 2.34 2.24 1x8mC1 LEU 3186 H -0.19 0.40 0.27 -0.55 8.37 8.31 1x8mC1 LEU 3186 HA -0.05 0.12 0.75 -0.75 4.35 4.42 1x8mC1 LEU 3186 HB2 -0.34 -0.04 0.19 -0.04 1.64 1.41 1x8mC1 LEU 3186 HB3 -0.13 0.14 -0.09 -0.04 1.64 1.51 1x8mC1 LEU 3186 HG -0.18 -0.08 -0.13 -0.04 1.64 1.20 1x8mC1 LEU 3186 HD13 -0.43 -0.04 -0.39 -0.04 0.93 0.04 1x8mC1 LEU 3186 HD23 0.06 0.04 -0.18 -0.04 0.89 0.77 1x8mC1 ALA 3187 H -0.02 0.75 0.41 -0.55 8.40 8.99 1x8mC1 ALA 3187 HA -0.02 0.03 0.50 -0.75 4.34 4.09 1x8mC1 ALA 3187 HB3 -0.00 -0.03 0.06 -0.04 1.41 1.40 1x8mC1 PRO 3188 HA -0.02 -0.04 0.44 -0.51 4.44 4.31 1x8mC1 PRO 3188 HB2 -0.00 -0.00 0.07 -0.04 2.28 2.31 1x8mC1 PRO 3188 HB3 -0.00 -0.01 0.12 -0.04 2.02 2.08 1x8mC1 PRO 3188 HG2 -0.01 0.00 0.10 -0.04 2.03 2.09 1x8mC1 PRO 3188 HG3 -0.01 0.05 0.15 -0.04 2.03 2.18 1x8mC1 PRO 3188 HD2 -0.01 0.04 0.18 -0.04 3.68 3.86 1x8mC1 PRO 3188 HD3 -0.02 0.21 0.28 -0.04 3.65 4.08 1x8mC1 GLY 3189 H 0.00 0.09 0.16 -0.55 8.43 8.14 1x8mC1 GLY 3189 HA2 0.01 -0.04 0.37 -0.51 4.01 3.84 1x8mC1 GLY 3189 HA3 0.01 0.13 0.74 -0.51 4.01 4.39 1x8mC1 ASN 3190 H 0.00 0.38 -0.25 -0.55 8.53 8.12 1x8mC1 ASN 3190 HA 0.07 0.03 0.79 -0.75 4.76 4.89 1x8mC1 ASN 3190 HB2 0.00 0.08 0.02 -0.04 2.88 2.93 1x8mC1 ASN 3190 HB3 0.06 0.28 -0.17 -0.04 2.79 2.91 1x8mC1 ASN 3190 HD21 0.02 -0.22 -0.17 -0.04 7.03 6.62 1x8mC1 ASN 3190 HD22 0.01 0.59 -0.19 -0.04 7.74 8.11 1x8mC1 LEU 3191 H 0.14 0.23 0.32 -0.55 8.37 8.51 1x8mC1 LEU 3191 HA 0.04 0.18 0.88 -0.75 4.35 4.70 1x8mC1 LEU 3191 HB2 -0.14 -0.00 0.03 -0.04 1.64 1.48 1x8mC1 LEU 3191 HB3 -0.10 -0.10 0.18 -0.04 1.64 1.59 1x8mC1 LEU 3191 HG 0.03 -0.04 -0.58 -0.04 1.64 1.01 1x8mC1 LEU 3191 HD13 -0.02 0.06 -0.08 -0.04 0.93 0.85 1x8mC1 LEU 3191 HD23 0.02 0.09 -0.45 -0.04 0.89 0.50 1x8mC1 TRP 3192 H 0.28 0.48 0.34 -0.55 7.97 8.53 1x8mC1 TRP 3192 HA 0.10 0.40 1.15 -0.75 4.62 5.51 1x8mC1 TRP 3192 HB2 0.03 0.10 0.07 -0.04 3.23 3.38 1x8mC1 TRP 3192 HB3 0.03 -0.12 0.02 -0.04 3.23 3.12 1x8mC1 TRP 3192 HD1 0.01 0.01 0.02 -0.04 7.22 7.22 1x8mC1 TRP 3192 HE1 -0.02 -0.01 -0.04 -0.04 10.20 10.09 1x8mC1 TRP 3192 HE3 -0.01 -0.05 -0.02 -0.04 7.59 7.47 1x8mC1 TRP 3192 HZ2 -0.05 -0.02 -0.06 -0.04 7.44 7.28 1x8mC1 TRP 3192 HZ3 -0.05 -0.04 -0.13 -0.04 7.13 6.86 1x8mC1 TRP 3192 HH2 -0.05 -0.01 -0.09 -0.04 7.19 7.00 1x8mC1 ASN 3193 H 0.32 0.25 0.18 -0.55 8.53 8.74 1x8mC1 ASN 3193 HA 0.28 0.22 0.85 -0.75 4.76 5.36 1x8mC1 ASN 3193 HB2 0.52 -0.01 0.09 -0.04 2.88 3.44 1x8mC1 ASN 3193 HB3 0.45 0.04 -0.10 -0.04 2.79 3.13 1x8mC1 ASN 3193 HD21 -0.12 0.07 -0.14 -0.04 7.03 6.80 1x8mC1 ASN 3193 HD22 -0.45 -0.02 -0.10 -0.04 7.74 7.13 1x8mC1 THR 3194 H 0.26 0.12 -0.43 -0.55 8.28 7.68 1x8mC1 THR 3194 HA 0.08 0.06 0.06 -0.75 4.39 3.84 1x8mC1 THR 3194 HB 0.02 -0.03 0.02 -0.04 4.32 4.29 1x8mC1 THR 3194 HG23 0.06 0.10 0.14 -0.04 1.22 1.47 1x8mC1 ARG 3203 HA 0.05 -0.00 0.29 -0.75 4.34 3.93 1x8mC1 ARG 3203 HB2 0.06 -0.11 0.11 -0.04 1.90 1.91 1x8mC1 ARG 3203 HB3 0.07 0.06 0.17 -0.04 1.80 2.06 1x8mC1 ARG 3203 HG2 0.09 -0.02 0.05 -0.04 1.67 1.75 1x8mC1 ARG 3203 HG3 0.09 0.06 0.06 -0.04 1.67 1.84 1x8mC1 ARG 3203 HD2 0.08 0.08 -0.15 -0.04 3.22 3.19 1x8mC1 ARG 3203 HD3 0.07 -0.07 -0.01 -0.04 3.22 3.16 1x8mC1 MET 3204 H 0.02 0.09 0.20 -0.55 8.47 8.24 1x8mC1 MET 3204 HA -0.04 0.19 0.52 -0.75 4.52 4.44 1x8mC1 MET 3204 HB2 -0.02 -0.07 0.07 -0.04 2.15 2.09 1x8mC1 MET 3204 HB3 0.00 -0.10 0.10 -0.04 2.03 2.00 1x8mC1 MET 3204 HG2 0.00 0.03 -0.13 -0.04 2.63 2.49 1x8mC1 MET 3204 HG3 0.01 -0.08 -0.06 -0.04 2.56 2.39 1x8mC1 MET 3204 HE3 0.00 -0.03 -0.10 -0.04 2.10 1.93 1x8mC1 GLU 3205 H -0.04 0.67 0.36 -0.55 8.60 9.04 1x8mC1 GLU 3205 HA 0.01 0.22 0.99 -0.75 4.29 4.75 1x8mC1 GLU 3205 HB2 -0.15 0.05 -0.03 -0.04 2.09 1.92 1x8mC1 GLU 3205 HB3 0.03 -0.05 0.00 -0.04 1.99 1.92 1x8mC1 GLU 3205 HG2 0.03 -0.04 -0.05 -0.04 2.34 2.24 1x8mC1 GLU 3205 HG3 0.01 0.14 -0.37 -0.04 2.34 2.08 1x8mC1 VAL 3206 H -0.03 0.49 0.36 -0.55 8.24 8.52 1x8mC1 VAL 3206 HA 0.10 0.35 1.00 -0.75 4.13 4.82 1x8mC1 VAL 3206 HB 0.03 -0.06 0.04 -0.04 2.12 2.08 1x8mC1 VAL 3206 HG13 0.07 -0.00 -0.22 -0.04 0.97 0.77 1x8mC1 VAL 3206 HG23 0.01 -0.01 -0.26 -0.04 0.95 0.64 1x8mC1 TYR 3207 H 0.17 0.45 0.32 -0.55 8.29 8.69 1x8mC1 TYR 3207 HA 0.06 0.30 1.19 -0.75 4.56 5.37 1x8mC1 TYR 3207 HB2 -0.27 -0.03 0.06 -0.04 3.06 2.79 1x8mC1 TYR 3207 HB3 -0.58 -0.00 -0.10 -0.04 2.98 2.26 1x8mC1 TYR 3207 HD2 -0.23 -0.03 -0.23 -0.04 7.15 6.62 1x8mC1 TYR 3207 HE2 0.01 0.00 -0.14 -0.04 6.85 6.68 1x8mC1 PHE 3208 H 0.05 0.74 0.35 -0.55 8.34 8.93 1x8mC1 PHE 3208 HA -0.16 0.32 1.14 -0.75 4.62 5.17 1x8mC1 PHE 3208 HB2 -0.74 0.01 -0.11 -0.04 3.15 2.26 1x8mC1 PHE 3208 HB3 -0.66 -0.09 0.18 -0.04 3.06 2.44 1x8mC1 PHE 3208 HD2 -0.52 0.05 -0.23 -0.04 7.28 6.54 1x8mC1 PHE 3208 HE2 -0.28 0.01 -0.34 -0.04 7.38 6.73 1x8mC1 PHE 3208 HZ -0.09 -0.04 -0.11 -0.04 7.32 7.03 1x8mC1 TYR 3209 H -0.12 0.63 0.30 -0.55 8.29 8.55 1x8mC1 TYR 3209 HA -0.01 0.22 0.98 -0.75 4.56 5.01 1x8mC1 TYR 3209 HB2 -0.16 0.04 0.08 -0.04 3.06 2.98 1x8mC1 TYR 3209 HB3 -0.17 0.02 -0.09 -0.04 2.98 2.70 1x8mC1 TYR 3209 HD2 -0.06 0.07 -0.16 -0.04 7.15 6.95 1x8mC1 TYR 3209 HE2 -0.27 0.01 -0.21 -0.04 6.85 6.34 1x8mC1 PHE 3210 H -0.24 0.66 0.35 -0.55 8.34 8.56 1x8mC1 PHE 3210 HA -0.15 -0.10 0.86 -0.75 4.62 4.48 1x8mC1 PHE 3210 HB2 -0.03 -0.15 0.20 -0.04 3.15 3.13 1x8mC1 PHE 3210 HB3 -0.53 0.04 -0.10 -0.04 3.06 2.43 1x8mC1 PHE 3210 HD2 -0.25 -0.02 -0.11 -0.04 7.28 6.86 1x8mC1 PHE 3210 HE2 -0.04 -0.04 -0.15 -0.04 7.38 7.11 1x8mC1 PHE 3210 HZ -0.07 0.02 -0.19 -0.04 7.32 7.03 1x8mC1 ASN 3211 H 0.26 0.13 0.15 -0.55 8.53 8.52 1x8mC1 ASN 3211 HA 0.09 0.02 0.33 -0.75 4.76 4.46 1x8mC1 ASN 3211 HB2 0.03 0.00 -0.03 -0.04 2.88 2.84 1x8mC1 ASN 3211 HB3 -0.26 0.06 0.02 -0.04 2.79 2.56 1x8mC1 ASN 3211 HD21 0.03 -0.01 -0.01 -0.04 7.03 6.99 1x8mC1 ASN 3211 HD22 0.05 -0.01 -0.05 -0.04 7.74 7.69 1x8mC1 MET 3212 H 0.04 0.11 -0.09 -0.55 8.47 7.99 1x8mC1 MET 3212 HA 0.02 0.16 0.86 -0.75 4.52 4.81 1x8mC1 MET 3212 HB2 0.01 -0.03 -0.03 -0.04 2.15 2.06 1x8mC1 MET 3212 HB3 0.04 0.15 -0.13 -0.04 2.03 2.04 1x8mC1 MET 3212 HG2 0.01 -0.21 -0.13 -0.04 2.63 2.26 1x8mC1 MET 3212 HG3 -0.01 0.10 -0.19 -0.04 2.56 2.41 1x8mC1 MET 3212 HE3 -0.23 -0.03 -0.38 -0.04 2.10 1.42 1x8mC1 ASP 3213 H 0.02 0.14 0.12 -0.55 8.40 8.13 1x8mC1 ASP 3213 HA 0.02 0.06 0.35 -0.75 4.63 4.30 1x8mC1 ASP 3213 HB2 0.01 -0.08 0.06 -0.04 2.71 2.66 1x8mC1 ASP 3213 HB3 0.01 -0.05 0.17 -0.04 2.70 2.79 1x8mC1 ASP 3214 H 0.02 0.10 0.20 -0.55 8.40 8.17 1x8mC1 ASP 3214 HA 0.04 0.20 0.53 -0.75 4.63 4.64 1x8mC1 ASP 3214 HB2 0.02 -0.05 0.12 -0.04 2.71 2.76 1x8mC1 ASP 3214 HB3 0.01 0.05 0.10 -0.04 2.70 2.82 1x8mC1 ASP 3215 H 0.02 -0.05 -0.14 -0.55 8.40 7.68 1x8mC1 ASP 3215 HA 0.03 0.19 0.68 -0.75 4.63 4.78 1x8mC1 ASP 3215 HB2 0.02 0.03 0.03 -0.04 2.71 2.74 1x8mC1 ASP 3215 HB3 0.01 -0.01 0.04 -0.04 2.70 2.71 1x8mC1 ALA 3216 H 0.01 -0.04 -0.36 -0.55 8.40 7.47 1x8mC1 ALA 3216 HA -0.02 0.05 0.42 -0.75 4.34 4.03 1x8mC1 ALA 3216 HB3 -0.02 0.01 -0.01 -0.04 1.41 1.35 1x8mC1 CYS 3217 H -0.13 0.13 0.28 -0.55 8.50 8.23 1x8mC1 CYS 3217 HA -0.35 0.22 0.60 -0.75 4.58 4.29 1x8mC1 CYS 3217 HB2 -0.82 0.04 -0.01 -0.04 2.97 2.14 1x8mC1 CYS 3217 HB3 -0.45 0.10 -0.26 -0.04 2.97 2.33 1x8mC1 VAL 3218 H -0.57 0.64 0.36 -0.55 8.24 8.12 1x8mC1 VAL 3218 HA -0.42 0.21 1.02 -0.75 4.13 4.18 1x8mC1 VAL 3218 HB -0.97 0.00 -0.01 -0.04 2.12 1.10 1x8mC1 VAL 3218 HG13 -0.92 -0.01 -0.46 -0.04 0.97 -0.47 1x8mC1 VAL 3218 HG23 -0.96 -0.01 -0.31 -0.04 0.95 -0.37 1x8mC1 PHE 3219 H -0.14 0.90 0.30 -0.55 8.34 8.85 1x8mC1 PHE 3219 HA -0.24 0.09 0.70 -0.75 4.62 4.41 1x8mC1 PHE 3219 HB2 -0.35 0.04 0.21 -0.04 3.15 3.00 1x8mC1 PHE 3219 HB3 -0.32 -0.00 -0.04 -0.04 3.06 2.66 1x8mC1 PHE 3219 HD2 -0.61 0.06 -0.10 -0.04 7.28 6.59 1x8mC1 PHE 3219 HE2 -0.25 -0.01 -0.10 -0.04 7.38 6.98 1x8mC1 PHE 3219 HZ -0.14 -0.00 -0.08 -0.04 7.32 7.05 1x8mC1 HIS 3220 H -0.09 0.60 0.20 -0.55 8.41 8.58 1x8mC1 HIS 3220 HA -0.15 0.12 0.83 -0.75 4.63 4.68 1x8mC1 HIS 3220 HB2 -0.18 -0.02 -0.02 -0.04 3.26 3.02 1x8mC1 HIS 3220 HB3 -0.07 -0.05 0.14 -0.04 3.20 3.18 1x8mC1 HIS 3220 HD2 -0.06 -0.12 -0.40 -0.04 6.97 6.34 1x8mC1 HIS 3220 HE1 -0.76 -0.01 -0.18 -0.04 7.75 6.76 1x8mC1 MET 3221 H -0.39 0.76 0.33 -0.55 8.47 8.62 1x8mC1 MET 3221 HA -0.00 0.17 0.71 -0.75 4.52 4.65 1x8mC1 MET 3221 HB2 -0.11 -0.17 0.08 -0.04 2.15 1.90 1x8mC1 MET 3221 HB3 -0.01 0.03 -0.05 -0.04 2.03 1.95 1x8mC1 MET 3221 HG2 -0.03 0.04 -0.18 -0.04 2.63 2.43 1x8mC1 MET 3221 HG3 0.15 -0.05 -0.13 -0.04 2.56 2.49 1x8mC1 MET 3221 HE3 -0.00 0.02 -0.15 -0.04 2.10 1.92 1x8mC1 MET 3222 H 0.00 0.72 0.39 -0.55 8.47 9.04 1x8mC1 MET 3222 HA -0.06 0.42 0.75 -0.75 4.52 4.88 1x8mC1 MET 3222 HB2 -0.17 -0.13 0.16 -0.04 2.15 1.98 1x8mC1 MET 3222 HB3 0.02 0.09 -0.23 -0.04 2.03 1.87 1x8mC1 MET 3222 HG2 -0.00 0.03 -0.26 -0.04 2.63 2.35 1x8mC1 MET 3222 HG3 -0.04 -0.06 -0.33 -0.04 2.56 2.09 1x8mC1 MET 3222 HE3 -0.63 -0.03 -0.03 -0.04 2.10 1.37 1x8mC1 GLY 3223 H -0.01 0.10 0.16 -0.55 8.43 8.14 1x8mC1 GLY 3223 HA2 0.49 -0.04 0.34 -0.51 4.01 4.29 1x8mC1 GLY 3223 HA3 0.15 0.34 0.79 -0.51 4.01 4.77 1x8mC1 GLN 3224 H 0.21 0.09 0.10 -0.55 8.47 8.33 1x8mC1 GLN 3224 HA 0.23 0.37 0.55 -0.75 4.36 4.76 1x8mC1 GLN 3224 HB2 0.05 -0.21 0.07 -0.04 2.15 2.02 1x8mC1 GLN 3224 HB3 0.07 0.06 0.13 -0.04 2.02 2.25 1x8mC1 GLN 3224 HG2 0.07 0.10 0.06 -0.04 2.40 2.60 1x8mC1 GLN 3224 HG3 -0.02 -0.02 0.12 -0.04 2.39 2.43 1x8mC1 GLN 3224 HE21 -0.10 -0.02 -0.07 -0.04 6.97 6.74 1x8mC1 GLN 3224 HE22 -0.14 0.08 0.01 -0.04 7.69 7.60 1x8mC1 PRO 3225 HA 0.01 0.10 0.27 -0.51 4.44 4.31 1x8mC1 PRO 3225 HB2 0.00 0.02 -0.02 -0.04 2.28 2.24 1x8mC1 PRO 3225 HB3 -0.00 0.05 0.09 -0.04 2.02 2.11 1x8mC1 PRO 3225 HG2 0.02 -0.05 0.01 -0.04 2.03 1.98 1x8mC1 PRO 3225 HG3 0.02 0.06 0.04 -0.04 2.03 2.12 1x8mC1 PRO 3225 HD2 0.08 0.04 0.22 -0.04 3.68 3.98 1x8mC1 PRO 3225 HD3 0.06 0.23 0.16 -0.04 3.65 4.07 1x8mC1 GLN 3226 H 0.03 -0.06 -0.59 -0.55 8.47 7.31 1x8mC1 GLN 3226 HA 0.01 0.23 0.88 -0.75 4.36 4.73 1x8mC1 GLN 3226 HB2 0.01 -0.04 -0.02 -0.04 2.15 2.06 1x8mC1 GLN 3226 HB3 0.01 0.02 0.03 -0.04 2.02 2.03 1x8mC1 GLN 3226 HG2 0.01 -0.06 -0.13 -0.04 2.40 2.18 1x8mC1 GLN 3226 HG3 0.00 -0.01 -0.04 -0.04 2.39 2.31 1x8mC1 GLN 3226 HE21 -0.01 0.01 -0.09 -0.04 6.97 6.85 1x8mC1 GLN 3226 HE22 -0.00 -0.06 -0.23 -0.04 7.69 7.35 1x8mC1 GLU 3227 H 0.04 0.13 -0.16 -0.55 8.60 8.06 1x8mC1 GLU 3227 HA 0.02 0.21 0.86 -0.75 4.29 4.62 1x8mC1 GLU 3227 HB2 0.02 -0.15 0.18 -0.04 2.09 2.09 1x8mC1 GLU 3227 HB3 0.02 0.06 0.21 -0.04 1.99 2.24 1x8mC1 GLU 3227 HG2 0.00 -0.06 -0.18 -0.04 2.34 2.06 1x8mC1 GLU 3227 HG3 -0.01 -0.05 0.01 -0.04 2.34 2.25 1x8mC1 THR 3228 H 0.03 0.13 -0.32 -0.55 8.28 7.57 1x8mC1 THR 3228 HA 0.05 0.20 0.64 -0.75 4.39 4.53 1x8mC1 THR 3228 HB 0.03 0.06 0.02 -0.04 4.32 4.39 1x8mC1 THR 3228 HG23 0.02 -0.00 -0.24 -0.04 1.22 0.96 1x8mC1 ARG 3229 H 0.03 0.62 0.33 -0.55 8.46 8.89 1x8mC1 ARG 3229 HA -0.04 0.13 0.79 -0.75 4.34 4.46 1x8mC1 ARG 3229 HB2 -0.00 -0.04 -0.12 -0.04 1.90 1.70 1x8mC1 ARG 3229 HB3 -0.07 -0.04 0.10 -0.04 1.80 1.75 1x8mC1 ARG 3229 HG2 0.03 0.05 -0.29 -0.04 1.67 1.42 1x8mC1 ARG 3229 HG3 0.04 0.01 -0.09 -0.04 1.67 1.59 1x8mC1 ARG 3229 HD2 -0.01 0.00 -0.02 -0.04 3.22 3.15 1x8mC1 ARG 3229 HD3 -0.02 0.02 -0.03 -0.04 3.22 3.14 1x8mC1 HIS 3230 H -0.35 0.19 0.17 -0.55 8.41 7.88 1x8mC1 HIS 3230 HA 0.03 0.48 0.98 -0.75 4.63 5.36 1x8mC1 HIS 3230 HB2 0.11 -0.05 -0.19 -0.04 3.26 3.09 1x8mC1 HIS 3230 HB3 0.07 0.02 -0.29 -0.04 3.20 2.96 1x8mC1 HIS 3230 HD2 0.06 0.04 -0.12 -0.04 6.97 6.90 1x8mC1 HIS 3230 HE1 0.15 -0.03 -0.06 -0.04 7.75 7.77 1x8mC1 ILE 3231 H 0.14 0.59 0.22 -0.55 8.25 8.65 1x8mC1 ILE 3231 HA 0.08 0.09 0.86 -0.75 4.18 4.46 1x8mC1 ILE 3231 HB 0.07 0.02 0.04 -0.04 1.89 1.98 1x8mC1 ILE 3231 HG12 0.08 -0.02 -0.15 -0.04 1.49 1.36 1x8mC1 ILE 3231 HG13 0.07 -0.05 -0.51 -0.04 1.21 0.67 1x8mC1 ILE 3231 HG23 0.03 0.01 -0.18 -0.04 0.93 0.75 1x8mC1 ILE 3231 HD13 0.09 0.01 -0.17 -0.04 0.88 0.77 1x8mC1 VAL 3232 H -0.02 0.12 0.08 -0.55 8.24 7.86 1x8mC1 VAL 3232 HA -0.60 0.13 0.59 -0.75 4.13 3.50 1x8mC1 VAL 3232 HB -0.15 -0.02 0.10 -0.04 2.12 2.01 1x8mC1 VAL 3232 HG13 -0.65 0.00 -0.16 -0.04 0.97 0.12 1x8mC1 VAL 3232 HG23 -0.26 -0.01 -0.02 -0.04 0.95 0.62 1x8mC1 MET 3233 H -0.52 0.61 0.42 -0.55 8.47 8.44 1x8mC1 MET 3233 HA -0.15 0.16 1.07 -0.75 4.52 4.86 1x8mC1 MET 3233 HB2 -0.39 -0.02 0.08 -0.04 2.15 1.79 1x8mC1 MET 3233 HB3 -0.11 0.08 -0.05 -0.04 2.03 1.91 1x8mC1 MET 3233 HG2 -0.04 0.03 -0.25 -0.04 2.63 2.32 1x8mC1 MET 3233 HG3 -0.12 0.10 -0.52 -0.04 2.56 1.98 1x8mC1 MET 3233 HE3 0.12 0.05 -0.35 -0.04 2.10 1.88 1x8mC1 HIS 3234 H 0.04 0.17 0.13 -0.55 8.41 8.20 1x8mC1 HIS 3234 HA -0.12 0.19 0.87 -0.75 4.63 4.82 1x8mC1 HIS 3234 HB2 -0.04 0.03 0.06 -0.04 3.26 3.28 1x8mC1 HIS 3234 HB3 -0.04 0.00 0.16 -0.04 3.20 3.28 1x8mC1 HIS 3234 HD2 -0.06 0.23 -0.05 -0.04 6.97 7.04 1x8mC1 HIS 3234 HE1 -0.09 -0.04 -0.12 -0.04 7.75 7.46 1x8mC1 ASN 3235 H 0.08 0.20 0.09 -0.55 8.53 8.35 1x8mC1 ASN 3235 HA 0.01 -0.01 0.29 -0.75 4.76 4.30 1x8mC1 ASN 3235 HB2 0.05 0.22 0.10 -0.04 2.88 3.21 1x8mC1 ASN 3235 HB3 0.07 -0.03 0.09 -0.04 2.79 2.89 1x8mC1 ASN 3235 HD21 0.13 -0.09 -0.01 -0.04 7.03 7.01 1x8mC1 ASN 3235 HD22 0.09 0.02 -0.05 -0.04 7.74 7.76 1x8mC1 GLU 3236 H -0.03 0.24 0.48 -0.55 8.60 8.74 1x8mC1 GLU 3236 HA -0.24 0.04 0.43 -0.75 4.29 3.76 1x8mC1 GLU 3236 HB2 0.19 0.09 -0.28 -0.04 2.09 2.05 1x8mC1 GLU 3236 HB3 0.27 -0.10 0.27 -0.04 1.99 2.38 1x8mC1 GLU 3236 HG2 0.72 -0.02 0.00 -0.04 2.34 3.00 1x8mC1 GLU 3236 HG3 0.26 -0.07 0.10 -0.04 2.34 2.58 1x8mC1 GLN 3237 H -0.00 0.32 0.25 -0.55 8.47 8.48 1x8mC1 GLN 3237 HA 0.16 0.19 0.80 -0.75 4.36 4.75 1x8mC1 GLN 3237 HB2 0.08 -0.07 0.02 -0.04 2.15 2.13 1x8mC1 GLN 3237 HB3 0.08 0.01 0.12 -0.04 2.02 2.19 1x8mC1 GLN 3237 HG2 0.08 0.29 -0.05 -0.04 2.40 2.68 1x8mC1 GLN 3237 HG3 0.08 0.19 -0.56 -0.04 2.39 2.07 1x8mC1 GLN 3237 HE21 0.06 -0.12 0.04 -0.04 6.97 6.91 1x8mC1 GLN 3237 HE22 0.05 0.29 0.12 -0.04 7.69 8.11 1x8mC1 ALA 3238 H 0.11 0.43 0.28 -0.55 8.40 8.67 1x8mC1 ALA 3238 HA 0.15 0.39 1.14 -0.75 4.34 5.26 1x8mC1 ALA 3238 HB3 0.14 -0.04 -0.09 -0.04 1.41 1.38 1x8mC1 VAL 3239 H 0.04 0.37 0.33 -0.55 8.24 8.43 1x8mC1 VAL 3239 HA 0.05 0.48 1.10 -0.75 4.13 5.01 1x8mC1 VAL 3239 HB -0.17 0.07 -0.22 -0.04 2.12 1.76 1x8mC1 VAL 3239 HG13 -0.04 -0.01 -0.23 -0.04 0.97 0.66 1x8mC1 VAL 3239 HG23 -0.45 -0.04 -0.05 -0.04 0.95 0.37 1x8mC1 ILE 3240 H 0.14 0.59 0.31 -0.55 8.25 8.74 1x8mC1 ILE 3240 HA 0.07 0.10 0.76 -0.75 4.18 4.35 1x8mC1 ILE 3240 HB 0.29 -0.04 0.18 -0.04 1.89 2.28 1x8mC1 ILE 3240 HG12 0.09 0.18 0.07 -0.04 1.49 1.78 1x8mC1 ILE 3240 HG13 0.05 0.02 0.01 -0.04 1.21 1.26 1x8mC1 ILE 3240 HG23 0.07 -0.03 -0.12 -0.04 0.93 0.82 1x8mC1 ILE 3240 HD13 0.02 -0.02 -0.16 -0.04 0.88 0.68 1x8mC1 SER 3241 H 0.04 0.98 0.36 -0.55 8.46 9.29 1x8mC1 SER 3241 HA -0.13 0.16 0.93 -0.75 4.49 4.68 1x8mC1 SER 3241 HB2 0.07 -0.03 -0.12 -0.04 3.95 3.83 1x8mC1 SER 3241 HB3 -0.00 -0.08 0.09 -0.04 3.93 3.90 1x8mC1 PRO 3242 HA -0.18 0.03 0.45 -0.51 4.44 4.23 1x8mC1 PRO 3242 HB2 -1.18 -0.11 0.03 -0.04 2.28 0.98 1x8mC1 PRO 3242 HB3 -0.16 0.02 0.11 -0.04 2.02 1.95 1x8mC1 PRO 3242 HG2 -1.63 -0.06 0.02 -0.04 2.03 0.31 1x8mC1 PRO 3242 HG3 -0.63 0.04 0.04 -0.04 2.03 1.45 1x8mC1 PRO 3242 HD2 -0.49 0.16 0.27 -0.04 3.68 3.58 1x8mC1 PRO 3242 HD3 -0.03 0.20 -0.04 -0.04 3.65 3.74 1x8mC1 SER 3243 H -0.17 0.05 0.14 -0.55 8.46 7.93 1x8mC1 SER 3243 HA -0.04 0.30 0.17 -0.75 4.49 4.17 1x8mC1 SER 3243 HB2 0.08 -0.14 0.09 -0.04 3.95 3.93 1x8mC1 SER 3243 HB3 0.06 0.09 0.00 -0.04 3.93 4.04 1x8mC1 TRP 3244 H -0.50 -0.04 -0.19 -0.55 7.97 6.69 1x8mC1 TRP 3244 HA 0.03 0.17 0.48 -0.75 4.62 4.55 1x8mC1 TRP 3244 HB2 0.01 -0.04 0.12 -0.04 3.23 3.28 1x8mC1 TRP 3244 HB3 0.00 -0.03 0.07 -0.04 3.23 3.24 1x8mC1 TRP 3244 HD1 0.00 -0.00 0.03 -0.04 7.22 7.21 1x8mC1 TRP 3244 HE1 0.07 0.23 0.05 -0.04 10.20 10.52 1x8mC1 TRP 3244 HE3 0.00 0.04 -0.62 -0.04 7.59 6.97 1x8mC1 TRP 3244 HZ2 0.19 0.09 -0.10 -0.04 7.44 7.58 1x8mC1 TRP 3244 HZ3 -0.04 -0.12 -0.04 -0.04 7.13 6.90 1x8mC1 TRP 3244 HH2 -0.01 0.05 -0.03 -0.04 7.19 7.15 1x8mC1 SER 3245 H -0.41 0.49 -0.54 -0.55 8.46 7.45 1x8mC1 SER 3245 HA 0.14 0.19 0.64 -0.75 4.49 4.72 1x8mC1 SER 3245 HB2 -0.79 -0.19 -0.03 -0.04 3.95 2.91 1x8mC1 SER 3245 HB3 -0.56 0.16 -0.01 -0.04 3.93 3.48 1x8mC1 ILE 3246 H -0.02 0.25 0.14 -0.55 8.25 8.07 1x8mC1 ILE 3246 HA -0.34 0.13 0.69 -0.75 4.18 3.91 1x8mC1 ILE 3246 HB -0.08 0.00 -0.16 -0.04 1.89 1.62 1x8mC1 ILE 3246 HG12 0.01 0.30 -0.11 -0.04 1.49 1.65 1x8mC1 ILE 3246 HG13 -0.03 -0.05 -0.12 -0.04 1.21 0.96 1x8mC1 ILE 3246 HG23 -0.16 -0.04 -0.00 -0.04 0.93 0.69 1x8mC1 ILE 3246 HD13 -0.05 0.00 -0.17 -0.04 0.88 0.62 1x8mC1 HIS 3247 H -0.56 0.07 0.04 -0.55 8.41 7.42 1x8mC1 HIS 3247 HA -0.30 0.47 0.90 -0.75 4.63 4.95 1x8mC1 HIS 3247 HB2 -0.46 -0.05 0.13 -0.04 3.26 2.84 1x8mC1 HIS 3247 HB3 -0.17 0.04 -0.06 -0.04 3.20 2.96 1x8mC1 HIS 3247 HD2 0.18 -0.05 -0.24 -0.04 6.97 6.82 1x8mC1 HIS 3247 HE1 0.01 0.22 0.10 -0.04 7.75 8.04 1x8mC1 SER 3248 H -0.20 0.17 0.00 -0.55 8.46 7.89 1x8mC1 SER 3248 HA -0.01 0.16 0.64 -0.75 4.49 4.52 1x8mC1 SER 3248 HB2 0.07 -0.02 -0.01 -0.04 3.95 3.96 1x8mC1 SER 3248 HB3 0.30 -0.00 0.02 -0.04 3.93 4.21 1x8mC1 GLY 3249 H 0.06 0.14 0.17 -0.55 8.43 8.26 1x8mC1 GLY 3249 HA2 -0.26 0.29 0.84 -0.51 4.01 4.37 1x8mC1 GLY 3249 HA3 -0.19 0.03 0.19 -0.51 4.01 3.53 1x8mC1 VAL 3250 H -0.39 0.53 0.26 -0.55 8.24 8.10 1x8mC1 VAL 3250 HA -0.74 0.50 1.15 -0.75 4.13 4.29 1x8mC1 VAL 3250 HB -0.55 -0.07 -0.03 -0.04 2.12 1.42 1x8mC1 VAL 3250 HG13 -1.41 0.02 -0.05 -0.04 0.97 -0.52 1x8mC1 VAL 3250 HG23 -1.33 0.02 -0.09 -0.04 0.95 -0.49 1x8mC1 GLY 3251 H -0.17 0.39 0.27 -0.55 8.43 8.37 1x8mC1 GLY 3251 HA2 -0.25 0.16 1.16 -0.51 4.01 4.56 1x8mC1 GLY 3251 HA3 -0.10 0.16 0.37 -0.51 4.01 3.93 1x8mC1 THR 3252 H -0.09 0.53 0.38 -0.55 8.28 8.55 1x8mC1 THR 3252 HA -0.03 0.07 0.51 -0.75 4.39 4.18 1x8mC1 THR 3252 HB -0.04 -0.14 0.21 -0.04 4.32 4.31 1x8mC1 THR 3252 HG23 -0.00 0.01 -0.03 -0.04 1.22 1.15 1x8mC1 LYS 3253 H -0.00 0.22 -0.00 -0.55 8.42 8.08 1x8mC1 LYS 3253 HA 0.01 0.13 0.56 -0.75 4.32 4.28 1x8mC1 LYS 3253 HB2 0.02 0.01 0.00 -0.04 1.87 1.86 1x8mC1 LYS 3253 HB3 0.02 -0.07 0.17 -0.04 1.79 1.87 1x8mC1 LYS 3253 HG2 0.00 0.14 0.02 -0.04 1.46 1.58 1x8mC1 LYS 3253 HG3 -0.00 -0.10 -0.44 -0.04 1.46 0.87 1x8mC1 LYS 3253 HD2 0.01 -0.10 -0.01 -0.04 1.69 1.55 1x8mC1 LYS 3253 HD3 0.01 0.01 0.03 -0.04 1.68 1.69 1x8mC1 LYS 3253 HE2 0.00 0.06 -0.02 -0.04 2.99 3.00 1x8mC1 LYS 3253 HE3 0.00 -0.01 -0.09 -0.04 2.99 2.85 1x8mC1 ALA 3254 H 0.02 0.00 0.15 -0.55 8.40 8.02 1x8mC1 ALA 3254 HA -0.02 0.23 0.45 -0.75 4.34 4.24 1x8mC1 ALA 3254 HB3 -0.03 -0.02 0.12 -0.04 1.41 1.45 1x8mC1 TYR 3255 H -0.32 0.32 0.29 -0.55 8.29 8.03 1x8mC1 TYR 3255 HA -0.07 0.21 0.60 -0.75 4.56 4.55 1x8mC1 TYR 3255 HB2 -0.02 0.06 0.05 -0.04 3.06 3.10 1x8mC1 TYR 3255 HB3 -0.06 0.05 -0.23 -0.04 2.98 2.70 1x8mC1 TYR 3255 HD2 0.15 0.17 -0.26 -0.04 7.15 7.17 1x8mC1 TYR 3255 HE2 0.13 0.03 -0.15 -0.04 6.85 6.81 1x8mC1 THR 3256 H -0.12 0.48 0.27 -0.55 8.28 8.36 1x8mC1 THR 3256 HA -0.14 0.19 1.01 -0.75 4.39 4.70 1x8mC1 THR 3256 HB -0.21 -0.02 0.15 -0.04 4.32 4.20 1x8mC1 THR 3256 HG23 -0.25 0.01 -0.11 -0.04 1.22 0.82 1x8mC1 PHE 3257 H -0.30 0.60 0.37 -0.55 8.34 8.46 1x8mC1 PHE 3257 HA 0.06 0.13 0.83 -0.75 4.62 4.88 1x8mC1 PHE 3257 HB2 -0.17 0.09 -0.01 -0.04 3.15 3.02 1x8mC1 PHE 3257 HB3 0.12 -0.02 -0.21 -0.04 3.06 2.90 1x8mC1 PHE 3257 HD2 0.32 0.03 -0.38 -0.04 7.28 7.20 1x8mC1 PHE 3257 HE2 0.35 -0.00 -0.17 -0.04 7.38 7.52 1x8mC1 PHE 3257 HZ 0.32 0.04 -0.09 -0.04 7.32 7.54 1x8mC1 ILE 3258 H 0.29 0.53 0.41 -0.55 8.25 8.93 1x8mC1 ILE 3258 HA -0.16 0.26 1.12 -0.75 4.18 4.65 1x8mC1 ILE 3258 HB -0.20 -0.08 0.12 -0.04 1.89 1.70 1x8mC1 ILE 3258 HG12 0.02 -0.06 -0.06 -0.04 1.49 1.35 1x8mC1 ILE 3258 HG13 -0.23 -0.01 -0.05 -0.04 1.21 0.88 1x8mC1 ILE 3258 HG23 -0.15 0.02 -0.11 -0.04 0.93 0.65 1x8mC1 ILE 3258 HD13 -0.20 0.01 -0.09 -0.04 0.88 0.55 1x8mC1 TRP 3259 H -0.87 0.55 0.40 -0.55 7.97 7.50 1x8mC1 TRP 3259 HA -0.28 0.33 1.17 -0.75 4.62 5.09 1x8mC1 TRP 3259 HB2 -0.33 0.05 0.01 -0.04 3.23 2.92 1x8mC1 TRP 3259 HB3 -0.18 0.02 -0.04 -0.04 3.23 2.98 1x8mC1 TRP 3259 HD1 -0.15 0.03 -0.19 -0.04 7.22 6.86 1x8mC1 TRP 3259 HE1 -0.20 -0.04 -0.37 -0.04 10.20 9.55 1x8mC1 TRP 3259 HE3 -0.21 0.11 -0.47 -0.04 7.59 6.98 1x8mC1 TRP 3259 HZ2 -0.47 -0.02 -0.27 -0.04 7.44 6.64 1x8mC1 TRP 3259 HZ3 -0.28 0.05 -0.42 -0.04 7.13 6.44 1x8mC1 TRP 3259 HH2 -0.49 0.02 -0.29 -0.04 7.19 6.38 1x8mC1 GLY 3260 H 0.02 0.51 0.40 -0.55 8.43 8.82 1x8mC1 GLY 3260 HA2 -0.00 0.30 1.02 -0.51 4.01 4.82 1x8mC1 GLY 3260 HA3 0.00 -0.04 0.34 -0.51 4.01 3.80 1x8mC1 MET 3261 H 0.12 0.46 0.38 -0.55 8.47 8.89 1x8mC1 MET 3261 HA 0.06 0.16 0.69 -0.75 4.52 4.67 1x8mC1 MET 3261 HB2 0.10 0.08 0.07 -0.04 2.15 2.36 1x8mC1 MET 3261 HB3 0.12 0.08 -0.03 -0.04 2.03 2.16 1x8mC1 MET 3261 HG2 0.41 -0.04 -0.24 -0.04 2.63 2.71 1x8mC1 MET 3261 HG3 0.22 -0.05 -0.15 -0.04 2.56 2.54 1x8mC1 MET 3261 HE3 0.18 0.00 -0.30 -0.04 2.10 1.94 1x8mC1 VAL 3262 H 0.05 0.62 0.31 -0.55 8.24 8.66 1x8mC1 VAL 3262 HA 0.04 0.19 0.54 -0.75 4.13 4.15 1x8mC1 VAL 3262 HB 0.01 -0.03 0.07 -0.04 2.12 2.12 1x8mC1 VAL 3262 HG13 0.00 -0.01 -0.40 -0.04 0.97 0.52 1x8mC1 VAL 3262 HG23 0.01 0.03 -0.15 -0.04 0.95 0.79 1x8mC1 GLY 3263 H 0.03 0.21 0.07 -0.55 8.43 8.19 1x8mC1 GLY 3263 HA2 0.03 0.06 0.37 -0.51 4.01 3.97 1x8mC1 GLY 3263 HA3 0.04 0.12 0.72 -0.51 4.01 4.38 1x8mC1 GLU 3264 H 0.04 0.11 0.16 -0.55 8.60 8.37 1x8mC1 GLU 3264 HA 0.03 0.28 1.10 -0.75 4.29 4.95 1x8mC1 GLU 3264 HB2 0.04 0.00 0.11 -0.04 2.09 2.20 1x8mC1 GLU 3264 HB3 0.03 0.02 0.04 -0.04 1.99 2.04 1x8mC1 GLU 3264 HG2 0.04 -0.01 -0.12 -0.04 2.34 2.21 1x8mC1 GLU 3264 HG3 0.03 0.01 0.01 -0.04 2.34 2.36 1x8mC1 ASN 3265 H 0.04 -0.06 0.10 -0.55 8.53 8.06 1x8mC1 ASN 3265 HA 0.03 0.22 0.49 -0.75 4.76 4.74 1x8mC1 ASN 3265 HB2 0.03 0.03 0.17 -0.04 2.88 3.06 1x8mC1 ASN 3265 HB3 0.03 0.14 -0.28 -0.04 2.79 2.64 1x8mC1 ASN 3265 HD21 0.03 0.13 -0.02 -0.04 7.03 7.12 1x8mC1 ASN 3265 HD22 0.04 -0.21 0.00 -0.04 7.74 7.53 1x8mC1 GLN 3266 H 0.05 0.02 0.02 -0.55 8.47 8.01 1x8mC1 GLN 3266 HA 0.09 0.06 0.21 -0.75 4.36 3.97 1x8mC1 GLN 3266 HB2 0.03 0.14 -0.27 -0.04 2.15 2.01 1x8mC1 GLN 3266 HB3 0.05 -0.04 0.18 -0.04 2.02 2.16 1x8mC1 GLN 3266 HG2 0.04 0.21 -0.12 -0.04 2.40 2.49 1x8mC1 GLN 3266 HG3 0.03 -0.09 -0.16 -0.04 2.39 2.12 1x8mC1 GLN 3266 HE21 -0.04 0.04 -0.06 -0.04 6.97 6.87 1x8mC1 GLN 3266 HE22 0.00 -0.05 -0.13 -0.04 7.69 7.46 1x8mC1 VAL 3267 H 0.07 -0.02 -0.54 -0.55 8.24 7.20 1x8mC1 VAL 3267 HA 0.08 0.14 0.90 -0.75 4.13 4.50 1x8mC1 VAL 3267 HB 0.04 -0.06 0.04 -0.04 2.12 2.10 1x8mC1 VAL 3267 HG13 0.01 -0.00 -0.14 -0.04 0.97 0.80 1x8mC1 VAL 3267 HG23 0.03 0.08 -0.05 -0.04 0.95 0.97 1x8mC1 PHE 3268 H 0.21 0.20 -0.04 -0.55 8.34 8.15 1x8mC1 PHE 3268 HA -0.08 0.18 0.32 -0.75 4.62 4.29 1x8mC1 PHE 3268 HB2 -0.02 0.04 -0.12 -0.04 3.15 3.00 1x8mC1 PHE 3268 HB3 -0.03 0.01 -0.01 -0.04 3.06 2.98 1x8mC1 PHE 3268 HD2 -0.26 0.01 -0.11 -0.04 7.28 6.88 1x8mC1 PHE 3268 HE2 -0.52 0.01 -0.12 -0.04 7.38 6.70 1x8mC1 PHE 3268 HZ -0.79 0.01 -0.12 -0.04 7.32 6.38