============================================================================= 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. PHE 4 1.000 68.570 57.105 36.861 -99.200 -91.000 TYR 7 0.840 74.186 53.624 35.473 -99.200 -91.000 PHE 18 1.000 68.533 72.226 43.242 -99.200 -91.000 HIS 19 0.900 67.643 74.333 51.368 -99.200 -91.000 PHE 25 1.000 63.161 72.514 34.515 -99.200 -91.000 TRP 28 1.040 62.591 83.246 31.687 -99.200 -91.000 TRP6 28 1.020 60.933 83.911 30.134 -99.200 -91.000 TYR 33 0.840 69.674 72.097 33.005 -99.200 -91.000 PHE 36 1.000 66.684 59.678 40.394 -99.200 -91.000 TYR 38 0.840 67.333 59.361 46.614 -99.200 -91.000 TYR 58 0.840 51.404 71.126 42.462 -99.200 -91.000 TYR 59 0.840 56.963 66.703 37.746 -99.200 -91.000 PHE 63 1.000 57.957 61.293 37.835 -99.200 -91.000 PHE 69 1.000 60.705 66.217 22.462 -99.200 -91.000 TYR 78 0.840 59.842 77.428 24.800 -99.200 -91.000 TYR 79 0.840 56.777 72.514 30.477 -99.200 -91.000 TYR 91 0.840 71.541 62.026 42.780 -99.200 -91.000 HIS 108 0.900 70.396 51.924 36.394 -99.200 -91.000 PHE 109 1.000 66.664 54.141 26.911 -99.200 -91.000 PHE 110 1.000 64.215 48.132 29.286 -99.200 -91.000 TYR 111 0.840 63.596 54.907 37.865 -99.200 -91.000 PHE 113 1.000 59.526 53.428 27.128 -99.200 -91.000 TYR 122 0.840 48.948 62.592 38.027 -99.200 -91.000 PHE 127 1.000 40.449 64.905 29.087 -99.200 -91.000 PHE 130 1.000 37.576 69.560 34.622 -99.200 -91.000 TYR 148 0.840 45.078 55.775 47.641 -99.200 -91.000 TYR 150 0.840 53.351 63.677 50.869 -99.200 -91.000 TYR 188 0.840 42.944 72.696 58.519 -99.200 -91.000 PHE 193 1.000 42.164 69.920 54.701 -99.200 -91.000 TYR 194 0.840 43.244 64.488 61.738 -99.200 -91.000 TYR 200 0.840 32.234 62.738 48.555 -99.200 -91.000 TYR 204 0.840 31.395 61.970 43.882 -99.200 -91.000 TRP 211 1.040 48.417 56.950 37.318 -99.200 -91.000 TRP6 211 1.020 49.467 57.835 39.235 -99.200 -91.000 PHE 212 1.000 48.415 56.828 44.645 -99.200 -91.000 TYR 213 0.840 44.646 47.690 41.600 -99.200 -91.000 TRP 220 1.040 44.652 51.542 45.425 -99.200 -91.000 TRP6 220 1.020 43.499 49.519 45.823 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1omiA1 GLY 1005 HA2 -0.56 -0.02 0.17 -0.51 4.01 3.09 1omiA1 GLY 1005 HA3 0.13 0.11 0.13 -0.51 4.01 3.87 1omiA1 SER 1006 H 0.08 0.28 0.13 -0.55 8.46 8.40 1omiA1 SER 1006 HA 0.28 0.12 0.51 -0.75 4.49 4.64 1omiA1 SER 1006 HB2 0.08 0.00 0.16 -0.04 3.95 4.15 1omiA1 SER 1006 HB3 0.10 0.00 0.01 -0.04 3.93 4.00 1omiA1 GLU 1007 H 0.03 0.21 -0.02 -0.55 8.60 8.27 1omiA1 GLU 1007 HA 0.04 0.07 0.38 -0.75 4.29 4.03 1omiA1 GLU 1007 HB2 0.07 0.03 0.02 -0.04 2.09 2.17 1omiA1 GLU 1007 HB3 0.20 0.02 -0.01 -0.04 1.99 2.16 1omiA1 GLU 1007 HG2 0.03 -0.02 0.08 -0.04 2.34 2.40 1omiA1 GLU 1007 HG3 0.03 0.05 0.03 -0.04 2.34 2.41 1omiA1 PHE 1008 H -0.06 0.19 -0.52 -0.55 8.34 7.41 1omiA1 PHE 1008 HA -0.78 0.04 0.37 -0.75 4.62 3.50 1omiA1 PHE 1008 HB2 -0.60 -0.04 0.01 -0.04 3.15 2.47 1omiA1 PHE 1008 HB3 -0.62 0.22 -0.03 -0.04 3.06 2.59 1omiA1 PHE 1008 HD2 -1.41 -0.00 -0.07 -0.04 7.28 5.76 1omiA1 PHE 1008 HE2 -0.25 -0.00 -0.12 -0.04 7.38 6.97 1omiA1 PHE 1008 HZ -0.10 -0.01 -0.11 -0.04 7.32 7.06 1omiA1 LYS 1009 H -0.07 0.34 -0.41 -0.55 8.42 7.72 1omiA1 LYS 1009 HA -0.59 0.05 0.46 -0.75 4.32 3.49 1omiA1 LYS 1009 HB2 0.06 0.04 0.16 -0.04 1.87 2.09 1omiA1 LYS 1009 HB3 -0.11 0.12 0.17 -0.04 1.79 1.93 1omiA1 LYS 1009 HG2 -0.74 -0.02 0.06 -0.04 1.46 0.72 1omiA1 LYS 1009 HG3 -1.11 -0.01 0.02 -0.04 1.46 0.33 1omiA1 LYS 1009 HD2 -0.19 -0.01 -0.35 -0.04 1.69 1.10 1omiA1 LYS 1009 HD3 -0.07 -0.01 -0.02 -0.04 1.68 1.53 1omiA1 LYS 1009 HE2 -0.07 -0.02 -0.05 -0.04 2.99 2.82 1omiA1 LYS 1009 HE3 -0.27 -0.01 -0.02 -0.04 2.99 2.66 1omiA1 LYS 1010 H -0.09 0.35 -0.06 -0.55 8.42 8.07 1omiA1 LYS 1010 HA -0.07 0.04 0.46 -0.75 4.32 3.99 1omiA1 LYS 1010 HB2 0.01 0.09 0.17 -0.04 1.87 2.09 1omiA1 LYS 1010 HB3 0.00 -0.01 0.02 -0.04 1.79 1.76 1omiA1 LYS 1010 HG2 -0.01 -0.01 0.02 -0.04 1.46 1.43 1omiA1 LYS 1010 HG3 0.00 0.07 0.01 -0.04 1.46 1.51 1omiA1 LYS 1010 HD2 0.03 -0.02 0.01 -0.04 1.69 1.68 1omiA1 LYS 1010 HD3 0.02 0.01 0.00 -0.04 1.68 1.67 1omiA1 LYS 1010 HE2 0.03 0.01 -0.01 -0.04 2.99 2.97 1omiA1 LYS 1010 HE3 0.03 0.01 -0.02 -0.04 2.99 2.97 1omiA1 TYR 1011 H -0.05 0.57 -0.07 -0.55 8.29 8.19 1omiA1 TYR 1011 HA -0.09 0.01 0.28 -0.75 4.56 4.01 1omiA1 TYR 1011 HB2 -0.18 0.00 0.10 -0.04 3.06 2.94 1omiA1 TYR 1011 HB3 -0.59 0.08 0.06 -0.04 2.98 2.49 1omiA1 TYR 1011 HD2 -0.11 -0.02 -0.04 -0.04 7.15 6.94 1omiA1 TYR 1011 HE2 0.07 0.05 -0.02 -0.04 6.85 6.91 1omiA1 LEU 1012 H -0.41 0.28 -0.60 -0.55 8.37 7.09 1omiA1 LEU 1012 HA -0.44 0.06 0.44 -0.75 4.35 3.66 1omiA1 LEU 1012 HB2 -0.58 0.11 0.13 -0.04 1.64 1.26 1omiA1 LEU 1012 HB3 -0.27 -0.06 -0.02 -0.04 1.64 1.25 1omiA1 LEU 1012 HG -1.18 0.39 0.07 -0.04 1.64 0.87 1omiA1 LEU 1012 HD13 -0.91 -0.04 -0.07 -0.04 0.93 -0.13 1omiA1 LEU 1012 HD23 -0.54 -0.02 -0.11 -0.04 0.89 0.18 1omiA1 GLU 1013 H -0.18 0.43 0.02 -0.55 8.60 8.32 1omiA1 GLU 1013 HA -0.01 0.10 0.50 -0.75 4.29 4.12 1omiA1 GLU 1013 HB2 -0.04 0.02 0.17 -0.04 2.09 2.19 1omiA1 GLU 1013 HB3 -0.00 -0.07 0.11 -0.04 1.99 1.99 1omiA1 GLU 1013 HG2 0.09 0.06 0.17 -0.04 2.34 2.62 1omiA1 GLU 1013 HG3 -0.10 0.36 0.27 -0.04 2.34 2.83 1omiA1 THR 1014 H -0.10 0.60 -0.13 -0.55 8.28 8.10 1omiA1 THR 1014 HA -0.05 0.02 0.38 -0.75 4.39 3.99 1omiA1 THR 1014 HB -0.03 -0.03 0.19 -0.04 4.32 4.40 1omiA1 THR 1014 HG23 -0.01 -0.02 0.02 -0.04 1.22 1.16 1omiA1 ASN 1015 H -0.13 0.17 -1.06 -0.55 8.53 6.97 1omiA1 ASN 1015 HA -0.12 0.07 0.61 -0.75 4.76 4.56 1omiA1 ASN 1015 HB2 -0.33 0.15 -0.04 -0.04 2.88 2.62 1omiA1 ASN 1015 HB3 -0.20 -0.10 0.08 -0.04 2.79 2.54 1omiA1 ASN 1015 HD21 -0.16 -0.05 0.02 -0.04 7.03 6.80 1omiA1 ASN 1015 HD22 -0.15 -0.06 0.05 -0.04 7.74 7.54 1omiA1 GLY 1016 H -0.07 0.54 0.20 -0.55 8.43 8.55 1omiA1 GLY 1016 HA2 -0.03 0.00 0.38 -0.51 4.01 3.85 1omiA1 GLY 1016 HA3 -0.04 0.05 0.58 -0.51 4.01 4.09 1omiA1 ILE 1017 H -0.05 0.39 0.14 -0.55 8.25 8.18 1omiA1 ILE 1017 HA 0.02 0.13 0.83 -0.75 4.18 4.41 1omiA1 ILE 1017 HB -0.05 -0.04 -0.11 -0.04 1.89 1.64 1omiA1 ILE 1017 HG12 -0.04 -0.00 -0.13 -0.04 1.49 1.28 1omiA1 ILE 1017 HG13 -0.11 0.08 -0.32 -0.04 1.21 0.81 1omiA1 ILE 1017 HG23 0.16 -0.01 -0.19 -0.04 0.93 0.85 1omiA1 ILE 1017 HD13 -0.18 -0.04 -0.07 -0.04 0.88 0.54 1omiA1 LYS 1018 H 0.01 0.21 0.04 -0.55 8.42 8.13 1omiA1 LYS 1018 HA 0.02 0.21 1.00 -0.75 4.32 4.80 1omiA1 LYS 1018 HB2 -0.02 -0.03 0.08 -0.04 1.87 1.86 1omiA1 LYS 1018 HB3 -0.05 0.10 0.01 -0.04 1.79 1.80 1omiA1 LYS 1018 HG2 -0.02 -0.02 -0.01 -0.04 1.46 1.37 1omiA1 LYS 1018 HG3 -0.01 0.02 0.03 -0.04 1.46 1.46 1omiA1 LYS 1018 HD2 0.01 -0.02 -0.64 -0.04 1.69 1.00 1omiA1 LYS 1018 HD3 -0.01 0.01 -0.19 -0.04 1.68 1.45 1omiA1 LYS 1018 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.91 1omiA1 LYS 1018 HE3 -0.00 -0.01 -0.01 -0.04 2.99 2.93 1omiA1 PRO 1019 HA -0.55 0.20 0.56 -0.51 4.44 4.14 1omiA1 PRO 1019 HB2 -0.29 0.02 -0.01 -0.04 2.28 1.95 1omiA1 PRO 1019 HB3 -1.05 -0.01 0.02 -0.04 2.02 0.94 1omiA1 PRO 1019 HG2 -0.15 0.02 0.06 -0.04 2.03 1.92 1omiA1 PRO 1019 HG3 -0.14 0.02 0.06 -0.04 2.03 1.93 1omiA1 PRO 1019 HD2 -0.08 0.07 0.26 -0.04 3.68 3.88 1omiA1 PRO 1019 HD3 -0.12 0.19 0.21 -0.04 3.65 3.89 1omiA1 LYS 1020 H -0.11 0.43 0.44 -0.55 8.42 8.63 1omiA1 LYS 1020 HA -0.17 0.17 0.86 -0.75 4.32 4.42 1omiA1 LYS 1020 HB2 -0.06 -0.07 0.06 -0.04 1.87 1.76 1omiA1 LYS 1020 HB3 -0.44 0.01 0.09 -0.04 1.79 1.41 1omiA1 LYS 1020 HG2 -0.05 -0.03 0.02 -0.04 1.46 1.35 1omiA1 LYS 1020 HG3 -0.10 0.08 -0.04 -0.04 1.46 1.36 1omiA1 LYS 1020 HD2 -0.09 -0.11 -0.09 -0.04 1.69 1.35 1omiA1 LYS 1020 HD3 0.06 -0.14 0.11 -0.04 1.68 1.66 1omiA1 LYS 1020 HE2 0.04 -0.09 0.06 -0.04 2.99 2.96 1omiA1 LYS 1020 HE3 -0.02 0.04 0.04 -0.04 2.99 3.01 1omiA1 GLN 1021 H -0.32 0.20 0.19 -0.55 8.47 7.99 1omiA1 GLN 1021 HA -0.06 0.37 1.20 -0.75 4.36 5.12 1omiA1 GLN 1021 HB2 -0.16 -0.02 0.13 -0.04 2.15 2.06 1omiA1 GLN 1021 HB3 -0.20 0.02 0.02 -0.04 2.02 1.81 1omiA1 GLN 1021 HG2 -0.07 -0.00 -0.32 -0.04 2.40 1.97 1omiA1 GLN 1021 HG3 -0.05 0.01 -0.05 -0.04 2.39 2.25 1omiA1 GLN 1021 HE21 0.05 -0.05 -0.06 -0.04 6.97 6.86 1omiA1 GLN 1021 HE22 0.01 0.02 -0.08 -0.04 7.69 7.59 1omiA1 PHE 1022 H 0.09 0.55 0.30 -0.55 8.34 8.73 1omiA1 PHE 1022 HA -0.22 0.17 0.90 -0.75 4.62 4.71 1omiA1 PHE 1022 HB2 -0.10 -0.01 -0.10 -0.04 3.15 2.90 1omiA1 PHE 1022 HB3 -0.09 -0.02 -0.01 -0.04 3.06 2.90 1omiA1 PHE 1022 HD2 -0.08 0.05 -0.19 -0.04 7.28 7.02 1omiA1 PHE 1022 HE2 -0.06 0.02 -0.13 -0.04 7.38 7.16 1omiA1 PHE 1022 HZ -0.06 0.02 -0.09 -0.04 7.32 7.15 1omiA1 HIS 1023 H 0.08 0.14 0.15 -0.55 8.41 8.23 1omiA1 HIS 1023 HA 0.07 0.55 1.07 -0.75 4.63 5.56 1omiA1 HIS 1023 HB2 0.03 -0.03 0.02 -0.04 3.26 3.24 1omiA1 HIS 1023 HB3 0.03 0.01 0.11 -0.04 3.20 3.31 1omiA1 HIS 1023 HD2 -0.00 0.01 -0.10 -0.04 6.97 6.83 1omiA1 HIS 1023 HE1 0.01 -0.07 -0.08 -0.04 7.75 7.57 1omiA1 LYS 1024 H 0.15 0.33 0.27 -0.55 8.42 8.61 1omiA1 LYS 1024 HA 0.06 0.06 0.17 -0.75 4.32 3.86 1omiA1 LYS 1024 HB2 0.05 -0.09 0.08 -0.04 1.87 1.87 1omiA1 LYS 1024 HB3 0.04 0.02 -0.04 -0.04 1.79 1.77 1omiA1 LYS 1024 HG2 0.05 0.25 -0.60 -0.04 1.46 1.11 1omiA1 LYS 1024 HG3 0.07 -0.05 0.17 -0.04 1.46 1.60 1omiA1 LYS 1024 HD2 0.02 -0.15 -0.09 -0.04 1.69 1.43 1omiA1 LYS 1024 HD3 0.02 -0.04 -0.02 -0.04 1.68 1.60 1omiA1 LYS 1024 HE2 0.02 0.02 -0.05 -0.04 2.99 2.94 1omiA1 LYS 1024 HE3 0.01 0.18 -0.06 -0.04 2.99 3.08 1omiA1 LYS 1025 H 0.04 0.60 0.25 -0.55 8.42 8.75 1omiA1 LYS 1025 HA 0.03 0.01 0.40 -0.75 4.32 4.00 1omiA1 LYS 1025 HB2 0.04 0.38 0.27 -0.04 1.87 2.52 1omiA1 LYS 1025 HB3 0.04 -0.08 0.19 -0.04 1.79 1.89 1omiA1 LYS 1025 HG2 0.03 -0.02 0.03 -0.04 1.46 1.46 1omiA1 LYS 1025 HG3 0.03 -0.05 -0.23 -0.04 1.46 1.17 1omiA1 LYS 1025 HD2 0.03 0.01 -0.07 -0.04 1.69 1.62 1omiA1 LYS 1025 HD3 0.03 -0.03 -0.00 -0.04 1.68 1.63 1omiA1 LYS 1025 HE2 0.02 -0.03 -0.02 -0.04 2.99 2.92 1omiA1 LYS 1025 HE3 0.02 -0.01 -0.01 -0.04 2.99 2.94 1omiA1 GLU 1026 H 0.07 0.52 -0.08 -0.55 8.60 8.56 1omiA1 GLU 1026 HA 0.07 0.09 0.54 -0.75 4.29 4.24 1omiA1 GLU 1026 HB2 0.12 0.26 0.19 -0.04 2.09 2.62 1omiA1 GLU 1026 HB3 0.17 -0.13 0.02 -0.04 1.99 2.01 1omiA1 GLU 1026 HG2 0.18 -0.09 0.04 -0.04 2.34 2.44 1omiA1 GLU 1026 HG3 0.10 0.06 0.08 -0.04 2.34 2.53 1omiA1 LEU 1027 H 0.07 0.15 0.10 -0.55 8.37 8.15 1omiA1 LEU 1027 HA -0.10 0.28 1.19 -0.75 4.35 4.96 1omiA1 LEU 1027 HB2 0.04 -0.02 0.14 -0.04 1.64 1.75 1omiA1 LEU 1027 HB3 -0.02 0.04 0.01 -0.04 1.64 1.63 1omiA1 LEU 1027 HG 0.04 -0.04 -0.05 -0.04 1.64 1.54 1omiA1 LEU 1027 HD13 -0.06 0.01 -0.16 -0.04 0.93 0.68 1omiA1 LEU 1027 HD23 0.03 -0.04 -0.37 -0.04 0.89 0.48 1omiA1 ILE 1028 H -0.30 0.31 0.12 -0.55 8.25 7.83 1omiA1 ILE 1028 HA -0.21 0.00 0.26 -0.75 4.18 3.47 1omiA1 ILE 1028 HB -0.48 0.06 -0.00 -0.04 1.89 1.43 1omiA1 ILE 1028 HG12 -2.02 -0.02 -0.09 -0.04 1.49 -0.68 1omiA1 ILE 1028 HG13 -0.61 0.04 -0.04 -0.04 1.21 0.56 1omiA1 ILE 1028 HG23 -0.31 -0.02 -0.10 -0.04 0.93 0.47 1omiA1 ILE 1028 HD13 -0.53 -0.01 -0.21 -0.04 0.88 0.08 1omiA1 PHE 1029 H -0.23 0.20 -0.59 -0.55 8.34 7.16 1omiA1 PHE 1029 HA -0.09 0.08 0.31 -0.75 4.62 4.16 1omiA1 PHE 1029 HB2 -0.07 0.01 0.15 -0.04 3.15 3.20 1omiA1 PHE 1029 HB3 -0.36 0.24 0.10 -0.04 3.06 3.00 1omiA1 PHE 1029 HD2 -0.07 0.09 -0.50 -0.04 7.28 6.76 1omiA1 PHE 1029 HE2 0.03 -0.00 -0.40 -0.04 7.38 6.97 1omiA1 PHE 1029 HZ 0.07 0.02 -0.28 -0.04 7.32 7.10 1omiA1 ASN 1030 H 0.28 0.24 0.22 -0.55 8.53 8.73 1omiA1 ASN 1030 HA 0.15 0.18 1.02 -0.75 4.76 5.36 1omiA1 ASN 1030 HB2 0.11 -0.02 0.12 -0.04 2.88 3.04 1omiA1 ASN 1030 HB3 0.13 0.09 -0.16 -0.04 2.79 2.82 1omiA1 ASN 1030 HD21 0.17 0.04 -0.04 -0.04 7.03 7.17 1omiA1 ASN 1030 HD22 0.15 0.05 -0.08 -0.04 7.74 7.82 1omiA1 GLN 1031 H -0.26 0.13 0.20 -0.55 8.47 7.99 1omiA1 GLN 1031 HA -0.18 0.10 0.52 -0.75 4.36 4.04 1omiA1 GLN 1031 HB2 -0.78 0.01 0.06 -0.04 2.15 1.40 1omiA1 GLN 1031 HB3 -0.28 -0.01 -0.11 -0.04 2.02 1.58 1omiA1 GLN 1031 HG2 -0.47 -0.03 0.05 -0.04 2.40 1.91 1omiA1 GLN 1031 HG3 -2.03 -0.01 -0.03 -0.04 2.39 0.28 1omiA1 GLN 1031 HE21 -0.26 0.03 0.06 -0.04 6.97 6.76 1omiA1 GLN 1031 HE22 -1.11 0.02 -0.03 -0.04 7.69 6.53 1omiA1 TRP 1032 H -0.17 -0.01 -0.39 -0.55 7.97 6.86 1omiA1 TRP 1032 HA -0.07 0.22 0.78 -0.75 4.62 4.80 1omiA1 TRP 1032 HB2 0.01 -0.01 -0.01 -0.04 3.23 3.19 1omiA1 TRP 1032 HB3 -0.02 0.03 0.12 -0.04 3.23 3.32 1omiA1 TRP 1032 HD1 0.03 0.00 -0.03 -0.04 7.22 7.19 1omiA1 TRP 1032 HE1 0.03 0.02 -0.03 -0.04 10.20 10.17 1omiA1 TRP 1032 HE3 -0.07 0.05 -0.05 -0.04 7.59 7.48 1omiA1 TRP 1032 HZ2 0.02 0.01 -0.04 -0.04 7.44 7.38 1omiA1 TRP 1032 HZ3 -0.05 0.01 -0.03 -0.04 7.13 7.02 1omiA1 TRP 1032 HH2 0.01 0.03 -0.04 -0.04 7.19 7.14 1omiA1 ASP 1033 H 0.06 0.38 -0.15 -0.55 8.40 8.15 1omiA1 ASP 1033 HA 0.11 0.14 0.76 -0.75 4.63 4.89 1omiA1 ASP 1033 HB2 0.17 -0.09 0.10 -0.04 2.71 2.85 1omiA1 ASP 1033 HB3 0.15 0.15 0.21 -0.04 2.70 3.17 1omiA1 PRO 1034 HA -0.02 0.16 0.61 -0.51 4.44 4.68 1omiA1 PRO 1034 HB2 -0.01 0.00 0.05 -0.04 2.28 2.28 1omiA1 PRO 1034 HB3 0.00 0.05 0.07 -0.04 2.02 2.11 1omiA1 PRO 1034 HG2 -0.00 -0.02 0.04 -0.04 2.03 2.01 1omiA1 PRO 1034 HG3 0.02 0.04 0.08 -0.04 2.03 2.13 1omiA1 PRO 1034 HD2 0.06 0.02 0.28 -0.04 3.68 4.01 1omiA1 PRO 1034 HD3 0.05 0.26 0.25 -0.04 3.65 4.17 1omiA1 GLN 1035 H -0.01 0.03 -0.04 -0.55 8.47 7.90 1omiA1 GLN 1035 HA -0.19 0.04 0.46 -0.75 4.36 3.91 1omiA1 GLN 1035 HB2 -0.26 -0.01 -0.01 -0.04 2.15 1.83 1omiA1 GLN 1035 HB3 -0.74 -0.02 -0.03 -0.04 2.02 1.19 1omiA1 GLN 1035 HG2 0.01 -0.02 0.09 -0.04 2.40 2.44 1omiA1 GLN 1035 HG3 0.01 0.02 0.02 -0.04 2.39 2.41 1omiA1 GLN 1035 HE21 -0.08 0.02 0.02 -0.04 6.97 6.89 1omiA1 GLN 1035 HE22 -0.17 -0.03 0.03 -0.04 7.69 7.48 1omiA1 GLU 1036 H -0.31 0.11 0.17 -0.55 8.60 8.02 1omiA1 GLU 1036 HA -0.19 0.22 0.80 -0.75 4.29 4.37 1omiA1 GLU 1036 HB2 -0.13 -0.13 0.20 -0.04 2.09 1.99 1omiA1 GLU 1036 HB3 -0.11 -0.05 -0.13 -0.04 1.99 1.66 1omiA1 GLU 1036 HG2 -0.09 0.02 0.03 -0.04 2.34 2.25 1omiA1 GLU 1036 HG3 -0.06 0.42 -0.11 -0.04 2.34 2.55 1omiA1 TYR 1037 H 0.03 0.19 0.05 -0.55 8.29 8.01 1omiA1 TYR 1037 HA -0.01 0.26 1.14 -0.75 4.56 5.20 1omiA1 TYR 1037 HB2 -0.01 -0.00 -0.13 -0.04 3.06 2.87 1omiA1 TYR 1037 HB3 0.05 0.01 -0.02 -0.04 2.98 2.98 1omiA1 TYR 1037 HD2 -0.07 -0.00 -0.14 -0.04 7.15 6.89 1omiA1 TYR 1037 HE2 0.02 0.04 -0.08 -0.04 6.85 6.79 1omiA1 CYS 1038 H 0.19 0.61 0.27 -0.55 8.50 9.02 1omiA1 CYS 1038 HA 0.10 0.08 0.70 -0.75 4.58 4.71 1omiA1 CYS 1038 HB2 0.08 -0.00 -0.05 -0.04 2.97 2.96 1omiA1 CYS 1038 HB3 0.13 0.06 0.11 -0.04 2.97 3.22 1omiA1 ILE 1039 H 0.15 0.41 0.00 -0.55 8.25 8.27 1omiA1 ILE 1039 HA 0.18 0.22 0.93 -0.75 4.18 4.76 1omiA1 ILE 1039 HB 0.10 -0.03 0.12 -0.04 1.89 2.04 1omiA1 ILE 1039 HG12 0.22 0.08 -0.19 -0.04 1.49 1.55 1omiA1 ILE 1039 HG13 0.30 -0.00 -0.15 -0.04 1.21 1.32 1omiA1 ILE 1039 HG23 -0.00 -0.01 -0.29 -0.04 0.93 0.58 1omiA1 ILE 1039 HD13 0.06 0.03 -0.21 -0.04 0.88 0.72 1omiA1 PHE 1040 H 0.36 0.50 0.04 -0.55 8.34 8.69 1omiA1 PHE 1040 HA 0.23 0.23 0.94 -0.75 4.62 5.27 1omiA1 PHE 1040 HB2 0.29 0.02 -0.03 -0.04 3.15 3.40 1omiA1 PHE 1040 HB3 0.24 -0.04 0.22 -0.04 3.06 3.44 1omiA1 PHE 1040 HD2 0.04 -0.02 -0.13 -0.04 7.28 7.13 1omiA1 PHE 1040 HE2 0.24 -0.01 -0.12 -0.04 7.38 7.44 1omiA1 PHE 1040 HZ 0.31 0.16 -0.04 -0.04 7.32 7.71 1omiA1 LEU 1041 H 0.06 0.49 0.03 -0.55 8.37 8.41 1omiA1 LEU 1041 HA -0.00 -0.01 0.46 -0.75 4.35 4.04 1omiA1 LEU 1041 HB2 -0.02 -0.06 -0.15 -0.04 1.64 1.36 1omiA1 LEU 1041 HB3 0.03 0.17 -0.04 -0.04 1.64 1.76 1omiA1 LEU 1041 HG 0.00 -0.08 -0.62 -0.04 1.64 0.91 1omiA1 LEU 1041 HD13 -0.04 -0.00 -0.31 -0.04 0.93 0.54 1omiA1 LEU 1041 HD23 0.02 0.03 -0.57 -0.04 0.89 0.33 1omiA1 TYR 1042 H 0.10 0.61 0.55 -0.55 8.29 9.00 1omiA1 TYR 1042 HA -0.35 0.07 0.71 -0.75 4.56 4.24 1omiA1 TYR 1042 HB2 0.10 0.03 0.07 -0.04 3.06 3.22 1omiA1 TYR 1042 HB3 0.13 0.04 0.10 -0.04 2.98 3.21 1omiA1 TYR 1042 HD2 0.08 -0.00 -0.05 -0.04 7.15 7.14 1omiA1 TYR 1042 HE2 0.12 -0.02 -0.02 -0.04 6.85 6.89 1omiA1 ASP 1043 H 0.06 0.40 0.21 -0.55 8.40 8.53 1omiA1 ASP 1043 HA -0.06 0.12 0.70 -0.75 4.63 4.63 1omiA1 ASP 1043 HB2 -0.04 0.17 -0.14 -0.04 2.71 2.66 1omiA1 ASP 1043 HB3 0.11 -0.11 0.04 -0.04 2.70 2.70 1omiA1 GLY 1044 H 0.03 0.17 0.17 -0.55 8.43 8.26 1omiA1 GLY 1044 HA2 0.05 0.03 0.31 -0.51 4.01 3.89 1omiA1 GLY 1044 HA3 0.04 0.23 0.89 -0.51 4.01 4.66 1omiA1 ILE 1045 H 0.04 0.16 0.26 -0.55 8.25 8.16 1omiA1 ILE 1045 HA 0.07 0.41 1.10 -0.75 4.18 5.01 1omiA1 ILE 1045 HB 0.02 -0.15 0.09 -0.04 1.89 1.81 1omiA1 ILE 1045 HG12 0.14 0.11 -0.02 -0.04 1.49 1.68 1omiA1 ILE 1045 HG13 0.09 -0.17 -0.33 -0.04 1.21 0.76 1omiA1 ILE 1045 HG23 0.04 0.04 -0.10 -0.04 0.93 0.86 1omiA1 ILE 1045 HD13 -0.06 0.01 -0.06 -0.04 0.88 0.73 1omiA1 THR 1046 H 0.09 0.85 0.38 -0.55 8.28 9.05 1omiA1 THR 1046 HA 0.02 0.17 0.92 -0.75 4.39 4.75 1omiA1 THR 1046 HB -0.07 -0.00 -0.22 -0.04 4.32 3.99 1omiA1 THR 1046 HG23 -0.07 -0.04 -0.47 -0.04 1.22 0.60 1omiA1 LYS 1047 H -0.02 0.53 0.25 -0.55 8.42 8.62 1omiA1 LYS 1047 HA -0.13 0.14 1.04 -0.75 4.32 4.62 1omiA1 LYS 1047 HB2 -0.47 0.10 0.07 -0.04 1.87 1.54 1omiA1 LYS 1047 HB3 0.18 0.01 -0.10 -0.04 1.79 1.85 1omiA1 LYS 1047 HG2 0.02 0.05 -0.01 -0.04 1.46 1.48 1omiA1 LYS 1047 HG3 -0.07 -0.10 -0.03 -0.04 1.46 1.22 1omiA1 LYS 1047 HD2 -0.06 -0.03 -0.09 -0.04 1.69 1.47 1omiA1 LYS 1047 HD3 0.20 0.10 -0.05 -0.04 1.68 1.89 1omiA1 LYS 1047 HE2 0.04 0.03 -0.07 -0.04 2.99 2.95 1omiA1 LYS 1047 HE3 -0.01 -0.07 -0.08 -0.04 2.99 2.79 1omiA1 LEU 1048 H -0.21 0.47 0.20 -0.55 8.37 8.29 1omiA1 LEU 1048 HA -0.09 0.24 0.74 -0.75 4.35 4.48 1omiA1 LEU 1048 HB2 0.15 -0.01 0.03 -0.04 1.64 1.77 1omiA1 LEU 1048 HB3 -0.24 -0.11 0.09 -0.04 1.64 1.35 1omiA1 LEU 1048 HG 0.08 -0.01 -0.12 -0.04 1.64 1.54 1omiA1 LEU 1048 HD13 -0.72 0.00 -0.14 -0.04 0.93 0.03 1omiA1 LEU 1048 HD23 0.01 0.06 -0.06 -0.04 0.89 0.86 1omiA1 THR 1049 H -0.06 0.46 0.49 -0.55 8.28 8.61 1omiA1 THR 1049 HA -0.11 0.17 1.08 -0.75 4.39 4.78 1omiA1 THR 1049 HB -0.04 -0.07 -0.05 -0.04 4.32 4.13 1omiA1 THR 1049 HG23 -0.09 0.05 -0.28 -0.04 1.22 0.86 1omiA1 SER 1050 H -0.01 0.42 0.28 -0.55 8.46 8.60 1omiA1 SER 1050 HA 0.04 0.11 0.82 -0.75 4.49 4.70 1omiA1 SER 1050 HB2 0.19 0.07 0.00 -0.04 3.95 4.17 1omiA1 SER 1050 HB3 0.05 0.00 0.06 -0.04 3.93 4.00 1omiA1 ILE 1051 H -0.00 0.19 0.11 -0.55 8.25 7.99 1omiA1 ILE 1051 HA 0.05 0.34 0.86 -0.75 4.18 4.68 1omiA1 ILE 1051 HB 0.15 -0.02 0.05 -0.04 1.89 2.03 1omiA1 ILE 1051 HG12 0.04 -0.09 -0.08 -0.04 1.49 1.31 1omiA1 ILE 1051 HG13 0.19 0.02 -0.07 -0.04 1.21 1.31 1omiA1 ILE 1051 HG23 0.14 0.10 -0.20 -0.04 0.93 0.93 1omiA1 ILE 1051 HD13 0.07 0.02 -0.26 -0.04 0.88 0.67 1omiA1 SER 1052 H 0.05 0.67 0.13 -0.55 8.46 8.76 1omiA1 SER 1052 HA 0.06 0.12 0.38 -0.75 4.49 4.29 1omiA1 SER 1052 HB2 0.05 -0.24 -0.01 -0.04 3.95 3.70 1omiA1 SER 1052 HB3 0.04 0.00 0.11 -0.04 3.93 4.04 1omiA1 GLU 1053 H 0.06 0.20 0.16 -0.55 8.60 8.47 1omiA1 GLU 1053 HA 0.11 0.15 0.42 -0.75 4.29 4.22 1omiA1 GLU 1053 HB2 0.07 0.04 0.16 -0.04 2.09 2.32 1omiA1 GLU 1053 HB3 0.07 0.02 0.16 -0.04 1.99 2.19 1omiA1 GLU 1053 HG2 0.04 -0.07 -0.02 -0.04 2.34 2.25 1omiA1 GLU 1053 HG3 0.04 0.03 -0.31 -0.04 2.34 2.07 1omiA1 ASN 1054 H 0.06 -0.12 -0.85 -0.55 8.53 7.08 1omiA1 ASN 1054 HA 0.04 0.24 0.72 -0.75 4.76 5.00 1omiA1 ASN 1054 HB2 0.03 -0.07 0.07 -0.04 2.88 2.87 1omiA1 ASN 1054 HB3 0.03 0.07 0.12 -0.04 2.79 2.97 1omiA1 ASN 1054 HD21 0.03 0.04 -0.01 -0.04 7.03 7.05 1omiA1 ASN 1054 HD22 0.03 0.01 -0.00 -0.04 7.74 7.74 1omiA1 GLY 1055 H 0.08 0.54 -0.38 -0.55 8.43 8.13 1omiA1 GLY 1055 HA2 0.10 0.05 0.24 -0.51 4.01 3.89 1omiA1 GLY 1055 HA3 0.06 0.06 0.25 -0.51 4.01 3.87 1omiA1 THR 1056 H 0.05 -0.06 -0.91 -0.55 8.28 6.81 1omiA1 THR 1056 HA 0.03 0.06 0.41 -0.75 4.39 4.15 1omiA1 THR 1056 HB 0.03 -0.05 -0.03 -0.04 4.32 4.22 1omiA1 THR 1056 HG23 0.02 0.04 0.03 -0.04 1.22 1.27 1omiA1 ILE 1057 H 0.03 0.11 0.22 -0.55 8.25 8.05 1omiA1 ILE 1057 HA 0.03 0.12 0.60 -0.75 4.18 4.18 1omiA1 ILE 1057 HB 0.02 -0.02 0.09 -0.04 1.89 1.94 1omiA1 ILE 1057 HG12 0.03 -0.01 0.13 -0.04 1.49 1.60 1omiA1 ILE 1057 HG13 0.03 0.01 0.03 -0.04 1.21 1.23 1omiA1 ILE 1057 HG23 0.01 -0.01 -0.11 -0.04 0.93 0.77 1omiA1 ILE 1057 HD13 0.05 0.01 -0.08 -0.04 0.88 0.83 1omiA1 MET 1058 H 0.00 0.33 0.21 -0.55 8.47 8.47 1omiA1 MET 1058 HA -0.02 0.17 0.94 -0.75 4.52 4.86 1omiA1 MET 1058 HB2 -0.00 0.07 0.22 -0.04 2.15 2.40 1omiA1 MET 1058 HB3 -0.02 0.00 -0.02 -0.04 2.03 1.95 1omiA1 MET 1058 HG2 0.01 0.03 -0.40 -0.04 2.63 2.22 1omiA1 MET 1058 HG3 0.01 -0.06 -0.12 -0.04 2.56 2.35 1omiA1 MET 1058 HE3 -0.03 -0.00 -0.04 -0.04 2.10 1.99 1omiA1 ASN 1059 H -0.04 0.19 0.01 -0.55 8.53 8.14 1omiA1 ASN 1059 HA -0.16 0.06 0.59 -0.75 4.76 4.50 1omiA1 ASN 1059 HB2 -0.07 0.00 0.12 -0.04 2.88 2.89 1omiA1 ASN 1059 HB3 -0.28 0.07 -0.01 -0.04 2.79 2.53 1omiA1 ASN 1059 HD21 0.03 0.01 -0.05 -0.04 7.03 6.98 1omiA1 ASN 1059 HD22 0.04 0.01 -0.01 -0.04 7.74 7.73 1omiA1 LEU 1060 H -0.21 0.38 0.44 -0.55 8.37 8.43 1omiA1 LEU 1060 HA -0.16 0.12 0.66 -0.75 4.35 4.22 1omiA1 LEU 1060 HB2 -0.28 -0.02 -0.00 -0.04 1.64 1.29 1omiA1 LEU 1060 HB3 -0.21 -0.03 -0.03 -0.04 1.64 1.33 1omiA1 LEU 1060 HG -0.10 0.20 0.02 -0.04 1.64 1.72 1omiA1 LEU 1060 HD13 -0.10 -0.02 -0.12 -0.04 0.93 0.65 1omiA1 LEU 1060 HD23 -0.07 -0.01 -0.14 -0.04 0.89 0.63 1omiA1 GLN 1061 H -0.40 0.42 0.25 -0.55 8.47 8.20 1omiA1 GLN 1061 HA -0.36 0.16 0.65 -0.75 4.36 4.05 1omiA1 GLN 1061 HB2 -0.30 0.10 -0.23 -0.04 2.15 1.68 1omiA1 GLN 1061 HB3 -0.40 -0.11 -0.07 -0.04 2.02 1.40 1omiA1 GLN 1061 HG2 -0.87 -0.03 -0.09 -0.04 2.40 1.36 1omiA1 GLN 1061 HG3 -1.03 0.12 -0.04 -0.04 2.39 1.39 1omiA1 GLN 1061 HE21 -0.06 -0.01 0.02 -0.04 6.97 6.88 1omiA1 GLN 1061 HE22 -0.18 -0.04 -0.01 -0.04 7.69 7.42 1omiA1 TYR 1062 H -0.41 0.25 0.18 -0.55 8.29 7.76 1omiA1 TYR 1062 HA -0.24 0.20 1.14 -0.75 4.56 4.91 1omiA1 TYR 1062 HB2 -0.18 -0.03 0.06 -0.04 3.06 2.87 1omiA1 TYR 1062 HB3 -0.12 0.04 0.01 -0.04 2.98 2.88 1omiA1 TYR 1062 HD2 -0.08 0.03 -0.05 -0.04 7.15 7.01 1omiA1 TYR 1062 HE2 -0.05 0.01 -0.07 -0.04 6.85 6.70 1omiA1 TYR 1063 H 0.06 0.77 0.30 -0.55 8.29 8.88 1omiA1 TYR 1063 HA -0.26 0.21 0.91 -0.75 4.56 4.66 1omiA1 TYR 1063 HB2 -0.11 -0.12 -0.16 -0.04 3.06 2.63 1omiA1 TYR 1063 HB3 -0.20 0.12 -0.14 -0.04 2.98 2.73 1omiA1 TYR 1063 HD2 -0.57 0.00 -0.23 -0.04 7.15 6.31 1omiA1 TYR 1063 HE2 -0.20 -0.02 -0.13 -0.04 6.85 6.46 1omiA1 LYS 1064 H -0.01 0.24 0.09 -0.55 8.42 8.19 1omiA1 LYS 1064 HA 0.09 0.20 1.07 -0.75 4.32 4.92 1omiA1 LYS 1064 HB2 0.14 -0.06 0.07 -0.04 1.87 1.99 1omiA1 LYS 1064 HB3 0.06 -0.05 -0.02 -0.04 1.79 1.74 1omiA1 LYS 1064 HG2 0.07 0.05 -0.12 -0.04 1.46 1.41 1omiA1 LYS 1064 HG3 0.06 0.19 -0.29 -0.04 1.46 1.37 1omiA1 LYS 1064 HD2 0.01 -0.09 -0.00 -0.04 1.69 1.56 1omiA1 LYS 1064 HD3 -0.01 -0.04 -0.03 -0.04 1.68 1.56 1omiA1 LYS 1064 HE2 0.01 0.04 0.00 -0.04 2.99 3.00 1omiA1 LYS 1064 HE3 -0.06 -0.01 0.01 -0.04 2.99 2.89 1omiA1 GLY 1065 H 0.06 0.09 0.16 -0.55 8.43 8.21 1omiA1 GLY 1065 HA2 -0.01 -0.15 -0.15 -0.51 4.01 3.19 1omiA1 GLY 1065 HA3 -0.02 -0.09 0.23 -0.51 4.01 3.62 1omiA1 ALA 1066 H -0.12 0.03 -0.04 -0.55 8.40 7.73 1omiA1 ALA 1066 HA -0.12 -0.09 0.47 -0.75 4.34 3.84 1omiA1 ALA 1066 HB3 0.04 0.03 0.10 -0.04 1.41 1.54 1omiA1 PHE 1067 H -0.01 0.30 0.14 -0.55 8.34 8.22 1omiA1 PHE 1067 HA 0.14 -0.01 0.36 -0.75 4.62 4.36 1omiA1 PHE 1067 HB2 0.08 0.46 -0.03 -0.04 3.15 3.62 1omiA1 PHE 1067 HB3 0.04 -0.09 -0.18 -0.04 3.06 2.79 1omiA1 PHE 1067 HD2 0.01 0.04 -0.07 -0.04 7.28 7.23 1omiA1 PHE 1067 HE2 0.07 0.00 0.07 -0.04 7.38 7.48 1omiA1 PHE 1067 HZ 0.09 0.00 0.10 -0.04 7.32 7.47 1omiA1 VAL 1068 H -0.52 0.19 0.17 -0.55 8.24 7.54 1omiA1 VAL 1068 HA 0.26 0.39 1.16 -0.75 4.13 5.18 1omiA1 VAL 1068 HB 0.32 0.00 -0.07 -0.04 2.12 2.33 1omiA1 VAL 1068 HG13 -0.07 0.00 -0.05 -0.04 0.97 0.81 1omiA1 VAL 1068 HG23 0.01 -0.03 -0.25 -0.04 0.95 0.64 1omiA1 ILE 1069 H 0.13 0.36 0.17 -0.55 8.25 8.36 1omiA1 ILE 1069 HA 0.04 0.20 0.83 -0.75 4.18 4.49 1omiA1 ILE 1069 HB 0.03 -0.07 0.06 -0.04 1.89 1.87 1omiA1 ILE 1069 HG12 -0.76 0.10 -0.22 -0.04 1.49 0.57 1omiA1 ILE 1069 HG13 -0.11 -0.07 -0.80 -0.04 1.21 0.20 1omiA1 ILE 1069 HG23 0.04 0.00 -0.27 -0.04 0.93 0.66 1omiA1 ILE 1069 HD13 -0.68 -0.01 -0.25 -0.04 0.88 -0.10 1omiA1 MET 1070 H 0.03 0.22 0.04 -0.55 8.47 8.21 1omiA1 MET 1070 HA 0.03 0.18 0.85 -0.75 4.52 4.83 1omiA1 MET 1070 HB2 -0.02 0.00 0.15 -0.04 2.15 2.24 1omiA1 MET 1070 HB3 -0.03 0.16 0.07 -0.04 2.03 2.19 1omiA1 MET 1070 HG2 0.04 -0.09 -0.07 -0.04 2.63 2.47 1omiA1 MET 1070 HG3 0.01 0.02 -0.01 -0.04 2.56 2.53 1omiA1 MET 1070 HE3 0.03 0.01 -0.09 -0.04 2.10 2.00 1omiA1 SER 1071 H -0.06 0.62 0.28 -0.55 8.46 8.75 1omiA1 SER 1071 HA -0.13 0.12 0.58 -0.75 4.49 4.31 1omiA1 SER 1071 HB2 -0.45 0.05 0.18 -0.04 3.95 3.68 1omiA1 SER 1071 HB3 -0.67 -0.00 0.01 -0.04 3.93 3.22 1omiA1 GLY 1072 H -0.13 0.23 -0.37 -0.55 8.43 7.61 1omiA1 GLY 1072 HA2 -0.28 0.08 0.51 -0.51 4.01 3.82 1omiA1 GLY 1072 HA3 -0.12 0.05 0.03 -0.51 4.01 3.45 1omiA1 PHE 1073 H -0.03 0.58 0.03 -0.55 8.34 8.37 1omiA1 PHE 1073 HA -0.00 0.13 0.51 -0.75 4.62 4.51 1omiA1 PHE 1073 HB2 -0.01 -0.08 -0.01 -0.04 3.15 3.00 1omiA1 PHE 1073 HB3 -0.00 -0.14 0.05 -0.04 3.06 2.92 1omiA1 PHE 1073 HD2 -0.01 -0.00 -0.05 -0.04 7.28 7.17 1omiA1 PHE 1073 HE2 -0.03 0.07 -0.05 -0.04 7.38 7.33 1omiA1 PHE 1073 HZ -0.03 0.05 -0.01 -0.04 7.32 7.29 1omiA1 ILE 1074 H 0.18 0.15 0.16 -0.55 8.25 8.18 1omiA1 ILE 1074 HA 0.04 0.15 0.55 -0.75 4.18 4.17 1omiA1 ILE 1074 HB 0.04 0.07 -0.05 -0.04 1.89 1.91 1omiA1 ILE 1074 HG12 0.13 0.08 0.04 -0.04 1.49 1.70 1omiA1 ILE 1074 HG13 0.14 -0.18 0.23 -0.04 1.21 1.37 1omiA1 ILE 1074 HG23 -0.01 0.02 -0.04 -0.04 0.93 0.87 1omiA1 ILE 1074 HD13 0.14 0.04 -0.01 -0.04 0.88 1.01 1omiA1 ASP 1075 H 0.12 0.01 0.05 -0.55 8.40 8.03 1omiA1 ASP 1075 HA 0.04 0.10 0.32 -0.75 4.63 4.34 1omiA1 ASP 1075 HB2 0.02 -0.01 0.12 -0.04 2.71 2.80 1omiA1 ASP 1075 HB3 -0.04 -0.05 0.04 -0.04 2.70 2.61 1omiA1 THR 1076 H 0.10 -0.07 -0.44 -0.55 8.28 7.33 1omiA1 THR 1076 HA 0.03 0.31 0.84 -0.75 4.39 4.81 1omiA1 THR 1076 HB 0.04 -0.06 0.04 -0.04 4.32 4.29 1omiA1 THR 1076 HG23 0.01 0.02 0.07 -0.04 1.22 1.28 1omiA1 GLU 1077 H 0.07 0.27 -0.30 -0.55 8.60 8.09 1omiA1 GLU 1077 HA 0.03 0.24 0.28 -0.75 4.29 4.09 1omiA1 GLU 1077 HB2 0.00 0.09 -0.25 -0.04 2.09 1.89 1omiA1 GLU 1077 HB3 -0.02 -0.07 0.17 -0.04 1.99 2.03 1omiA1 GLU 1077 HG2 -0.01 -0.06 -0.03 -0.04 2.34 2.21 1omiA1 GLU 1077 HG3 0.01 0.11 -0.09 -0.04 2.34 2.33 1omiA1 THR 1078 H 0.13 -0.09 -0.70 -0.55 8.28 7.07 1omiA1 THR 1078 HA 0.03 0.16 0.74 -0.75 4.39 4.56 1omiA1 THR 1078 HB 0.07 0.01 0.10 -0.04 4.32 4.45 1omiA1 THR 1078 HG23 0.06 -0.01 0.01 -0.04 1.22 1.24 1omiA1 SER 1079 H 0.02 0.14 0.16 -0.55 8.46 8.23 1omiA1 SER 1079 HA -0.13 0.19 0.57 -0.75 4.49 4.37 1omiA1 SER 1079 HB2 0.01 0.07 0.15 -0.04 3.95 4.14 1omiA1 SER 1079 HB3 0.09 -0.05 0.05 -0.04 3.93 3.97 1omiA1 VAL 1080 H -0.29 0.37 0.14 -0.55 8.24 7.90 1omiA1 VAL 1080 HA -0.37 0.13 0.64 -0.75 4.13 3.78 1omiA1 VAL 1080 HB -1.04 -0.08 -0.16 -0.04 2.12 0.80 1omiA1 VAL 1080 HG13 -0.23 0.07 -0.23 -0.04 0.97 0.55 1omiA1 VAL 1080 HG23 -0.27 -0.01 -0.12 -0.04 0.95 0.51 1omiA1 GLY 1081 H -0.38 0.27 0.10 -0.55 8.43 7.88 1omiA1 GLY 1081 HA2 -0.65 0.10 0.40 -0.51 4.01 3.35 1omiA1 GLY 1081 HA3 -0.92 0.05 0.21 -0.51 4.01 2.84 1omiA1 TYR 1082 H -0.65 0.19 0.08 -0.55 8.29 7.35 1omiA1 TYR 1082 HA -0.33 0.18 0.85 -0.75 4.56 4.50 1omiA1 TYR 1082 HB2 -0.23 -0.04 0.24 -0.04 3.06 3.00 1omiA1 TYR 1082 HB3 -0.32 0.06 0.15 -0.04 2.98 2.83 1omiA1 TYR 1082 HD2 -0.16 0.05 -0.10 -0.04 7.15 6.89 1omiA1 TYR 1082 HE2 -0.07 -0.01 -0.05 -0.04 6.85 6.68 1omiA1 TYR 1083 H -0.02 0.25 0.09 -0.55 8.29 8.06 1omiA1 TYR 1083 HA -0.02 0.27 0.98 -0.75 4.56 5.04 1omiA1 TYR 1083 HB2 0.26 -0.04 -0.15 -0.04 3.06 3.09 1omiA1 TYR 1083 HB3 0.06 -0.01 0.15 -0.04 2.98 3.14 1omiA1 TYR 1083 HD2 0.04 0.08 -0.21 -0.04 7.15 7.02 1omiA1 TYR 1083 HE2 -0.04 0.02 -0.16 -0.04 6.85 6.64 1omiA1 ASN 1084 H 0.15 0.30 0.34 -0.55 8.53 8.78 1omiA1 ASN 1084 HA 0.05 0.17 0.73 -0.75 4.76 4.96 1omiA1 ASN 1084 HB2 -0.03 -0.05 0.06 -0.04 2.88 2.81 1omiA1 ASN 1084 HB3 -0.05 0.08 0.03 -0.04 2.79 2.81 1omiA1 ASN 1084 HD21 -0.03 -0.02 -0.15 -0.04 7.03 6.79 1omiA1 ASN 1084 HD22 0.00 -0.03 -0.27 -0.04 7.74 7.40 1omiA1 LEU 1085 H -0.88 0.38 0.04 -0.55 8.37 7.36 1omiA1 LEU 1085 HA -0.35 0.25 0.85 -0.75 4.35 4.34 1omiA1 LEU 1085 HB2 -1.48 0.01 -0.16 -0.04 1.64 -0.04 1omiA1 LEU 1085 HB3 -1.15 -0.08 0.03 -0.04 1.64 0.40 1omiA1 LEU 1085 HG -0.34 -0.03 -0.28 -0.04 1.64 0.95 1omiA1 LEU 1085 HD13 -0.13 0.02 -0.29 -0.04 0.93 0.49 1omiA1 LEU 1085 HD23 -0.18 0.00 -0.19 -0.04 0.89 0.48 1omiA1 GLU 1086 H -0.15 0.62 0.15 -0.55 8.60 8.67 1omiA1 GLU 1086 HA -0.13 0.26 1.05 -0.75 4.29 4.72 1omiA1 GLU 1086 HB2 -0.06 -0.07 -0.06 -0.04 2.09 1.86 1omiA1 GLU 1086 HB3 -0.05 -0.01 0.08 -0.04 1.99 1.98 1omiA1 GLU 1086 HG2 -0.01 0.17 -0.24 -0.04 2.34 2.22 1omiA1 GLU 1086 HG3 -0.01 0.15 -0.18 -0.04 2.34 2.25 1omiA1 VAL 1087 H -0.06 0.48 0.19 -0.55 8.24 8.30 1omiA1 VAL 1087 HA -0.04 0.08 0.60 -0.75 4.13 4.01 1omiA1 VAL 1087 HB 0.02 0.00 -0.14 -0.04 2.12 1.96 1omiA1 VAL 1087 HG13 0.03 0.05 -0.26 -0.04 0.97 0.75 1omiA1 VAL 1087 HG23 -0.11 -0.02 -0.16 -0.04 0.95 0.61 1omiA1 ILE 1088 H 0.02 0.63 0.40 -0.55 8.25 8.75 1omiA1 ILE 1088 HA 0.03 0.14 0.91 -0.75 4.18 4.50 1omiA1 ILE 1088 HB 0.04 -0.04 -0.16 -0.04 1.89 1.69 1omiA1 ILE 1088 HG12 0.06 0.01 -0.08 -0.04 1.49 1.45 1omiA1 ILE 1088 HG13 0.06 0.04 -0.30 -0.04 1.21 0.97 1omiA1 ILE 1088 HG23 -0.01 -0.01 -0.11 -0.04 0.93 0.77 1omiA1 ILE 1088 HD13 0.21 0.02 -0.16 -0.04 0.88 0.92 1omiA1 SER 1089 H 0.03 0.13 0.24 -0.55 8.46 8.31 1omiA1 SER 1089 HA 0.01 0.11 0.68 -0.75 4.49 4.53 1omiA1 SER 1089 HB2 0.03 -0.10 0.20 -0.04 3.95 4.03 1omiA1 SER 1089 HB3 0.02 -0.02 0.17 -0.04 3.93 4.06 1omiA1 GLU 1090 H 0.03 0.05 0.17 -0.55 8.60 8.31 1omiA1 GLU 1090 HA 0.06 0.05 0.47 -0.75 4.29 4.12 1omiA1 GLU 1090 HB2 0.04 -0.06 0.26 -0.04 2.09 2.30 1omiA1 GLU 1090 HB3 0.07 0.05 0.12 -0.04 1.99 2.18 1omiA1 GLU 1090 HG2 0.02 -0.02 0.09 -0.04 2.34 2.39 1omiA1 GLU 1090 HG3 0.02 0.02 0.07 -0.04 2.34 2.40 1omiA1 GLN 1091 H 0.09 -0.02 0.09 -0.55 8.47 8.08 1omiA1 GLN 1091 HA 0.23 0.27 0.64 -0.75 4.36 4.75 1omiA1 GLN 1091 HB2 0.09 -0.04 0.05 -0.04 2.15 2.20 1omiA1 GLN 1091 HB3 0.10 -0.04 0.11 -0.04 2.02 2.15 1omiA1 GLN 1091 HG2 0.22 0.07 -0.01 -0.04 2.40 2.64 1omiA1 GLN 1091 HG3 0.13 -0.10 -0.03 -0.04 2.39 2.34 1omiA1 GLN 1091 HE21 0.06 0.02 -0.01 -0.04 6.97 7.00 1omiA1 GLN 1091 HE22 0.10 0.02 -0.02 -0.04 7.69 7.76 1omiA1 ALA 1092 H 0.04 0.15 0.12 -0.55 8.40 8.16 1omiA1 ALA 1092 HA 0.05 0.13 0.39 -0.75 4.34 4.16 1omiA1 ALA 1092 HB3 0.04 0.05 -0.03 -0.04 1.41 1.43 1omiA1 THR 1093 H 0.08 0.47 0.28 -0.55 8.28 8.56 1omiA1 THR 1093 HA 0.09 0.40 1.18 -0.75 4.39 5.31 1omiA1 THR 1093 HB 0.19 -0.09 0.15 -0.04 4.32 4.54 1omiA1 THR 1093 HG23 0.03 0.01 -0.11 -0.04 1.22 1.12 1omiA1 ALA 1094 H 0.13 0.49 0.31 -0.55 8.40 8.79 1omiA1 ALA 1094 HA 0.15 0.25 1.00 -0.75 4.34 4.99 1omiA1 ALA 1094 HB3 0.02 -0.01 -0.21 -0.04 1.41 1.17 1omiA1 TYR 1095 H 0.41 0.39 0.10 -0.55 8.29 8.64 1omiA1 TYR 1095 HA 0.10 0.22 0.80 -0.75 4.56 4.92 1omiA1 TYR 1095 HB2 0.27 -0.07 0.18 -0.04 3.06 3.40 1omiA1 TYR 1095 HB3 0.05 0.08 -0.09 -0.04 2.98 2.98 1omiA1 TYR 1095 HD2 0.09 0.10 -0.16 -0.04 7.15 7.14 1omiA1 TYR 1095 HE2 -0.11 0.04 -0.00 -0.04 6.85 6.74 1omiA1 VAL 1096 H 0.12 0.23 0.02 -0.55 8.24 8.06 1omiA1 VAL 1096 HA 0.17 0.07 0.59 -0.75 4.13 4.21 1omiA1 VAL 1096 HB 0.13 0.04 0.10 -0.04 2.12 2.35 1omiA1 VAL 1096 HG13 0.18 -0.01 -0.12 -0.04 0.97 0.97 1omiA1 VAL 1096 HG23 0.15 0.01 -0.04 -0.04 0.95 1.03 1omiA1 ILE 1097 H 0.20 0.40 0.32 -0.55 8.25 8.63 1omiA1 ILE 1097 HA 0.10 0.18 0.96 -0.75 4.18 4.66 1omiA1 ILE 1097 HB 0.12 -0.06 0.10 -0.04 1.89 2.00 1omiA1 ILE 1097 HG12 0.06 0.08 -0.25 -0.04 1.49 1.34 1omiA1 ILE 1097 HG13 0.16 0.11 -0.59 -0.04 1.21 0.85 1omiA1 ILE 1097 HG23 0.03 0.09 -0.10 -0.04 0.93 0.91 1omiA1 ILE 1097 HD13 0.01 -0.02 -0.12 -0.04 0.88 0.71 1omiA1 LYS 1098 H 0.05 0.17 0.15 -0.55 8.42 8.24 1omiA1 LYS 1098 HA -0.05 0.16 0.54 -0.75 4.32 4.21 1omiA1 LYS 1098 HB2 -0.01 -0.03 0.15 -0.04 1.87 1.94 1omiA1 LYS 1098 HB3 -0.05 -0.04 0.13 -0.04 1.79 1.79 1omiA1 LYS 1098 HG2 -0.07 0.03 0.05 -0.04 1.46 1.43 1omiA1 LYS 1098 HG3 0.02 0.04 0.07 -0.04 1.46 1.56 1omiA1 LYS 1098 HD2 -0.05 -0.01 0.06 -0.04 1.69 1.65 1omiA1 LYS 1098 HD3 -0.01 0.04 0.03 -0.04 1.68 1.70 1omiA1 LYS 1098 HE2 -0.01 0.05 0.03 -0.04 2.99 3.01 1omiA1 LYS 1098 HE3 0.00 0.04 0.05 -0.04 2.99 3.04 1omiA1 ILE 1099 H -0.08 0.46 0.31 -0.55 8.25 8.39 1omiA1 ILE 1099 HA -0.00 0.06 0.29 -0.75 4.18 3.78 1omiA1 ILE 1099 HB -0.06 0.14 -0.00 -0.04 1.89 1.92 1omiA1 ILE 1099 HG12 -0.01 0.10 -0.10 -0.04 1.49 1.44 1omiA1 ILE 1099 HG13 -0.01 -0.05 -0.22 -0.04 1.21 0.89 1omiA1 ILE 1099 HG23 -0.05 0.02 0.12 -0.04 0.93 0.97 1omiA1 ILE 1099 HD13 -0.01 -0.02 -0.24 -0.04 0.88 0.57 1omiA1 ASN 1100 H -0.03 0.13 -0.06 -0.55 8.53 8.03 1omiA1 ASN 1100 HA -0.02 0.10 0.38 -0.75 4.76 4.47 1omiA1 ASN 1100 HB2 -0.02 0.06 -0.03 -0.04 2.88 2.86 1omiA1 ASN 1100 HB3 -0.02 0.07 0.07 -0.04 2.79 2.87 1omiA1 ASN 1100 HD21 -0.04 0.02 0.05 -0.04 7.03 7.02 1omiA1 ASN 1100 HD22 -0.03 0.06 0.06 -0.04 7.74 7.79 1omiA1 GLU 1101 H -0.01 0.09 -0.37 -0.55 8.60 7.76 1omiA1 GLU 1101 HA -0.02 0.08 0.40 -0.75 4.29 4.00 1omiA1 GLU 1101 HB2 0.00 0.12 0.09 -0.04 2.09 2.27 1omiA1 GLU 1101 HB3 -0.02 0.07 -0.03 -0.04 1.99 1.98 1omiA1 GLU 1101 HG2 -0.01 0.05 0.04 -0.04 2.34 2.37 1omiA1 GLU 1101 HG3 -0.01 -0.10 0.04 -0.04 2.34 2.23 1omiA1 LEU 1102 H 0.00 0.45 -0.19 -0.55 8.37 8.08 1omiA1 LEU 1102 HA 0.03 0.03 0.28 -0.75 4.35 3.94 1omiA1 LEU 1102 HB2 0.05 0.03 0.00 -0.04 1.64 1.68 1omiA1 LEU 1102 HB3 0.01 0.22 0.12 -0.04 1.64 1.94 1omiA1 LEU 1102 HG 0.07 -0.05 -0.09 -0.04 1.64 1.52 1omiA1 LEU 1102 HD13 -0.05 -0.01 -0.32 -0.04 0.93 0.51 1omiA1 LEU 1102 HD23 0.15 -0.01 -0.08 -0.04 0.89 0.91 1omiA1 LYS 1103 H -0.03 0.50 -0.19 -0.55 8.42 8.15 1omiA1 LYS 1103 HA -0.15 -0.02 0.31 -0.75 4.32 3.70 1omiA1 LYS 1103 HB2 -0.04 0.03 0.08 -0.04 1.87 1.90 1omiA1 LYS 1103 HB3 -0.03 0.13 0.08 -0.04 1.79 1.93 1omiA1 LYS 1103 HG2 -0.05 -0.02 -0.07 -0.04 1.46 1.27 1omiA1 LYS 1103 HG3 -0.07 -0.07 0.02 -0.04 1.46 1.30 1omiA1 LYS 1103 HD2 -0.01 -0.00 -0.04 -0.04 1.69 1.60 1omiA1 LYS 1103 HD3 0.00 -0.00 -0.05 -0.04 1.68 1.59 1omiA1 LYS 1103 HE2 0.00 -0.06 0.02 -0.04 2.99 2.91 1omiA1 LYS 1103 HE3 -0.01 -0.06 -0.04 -0.04 2.99 2.84 1omiA1 GLU 1104 H -0.03 0.44 -0.32 -0.55 8.60 8.15 1omiA1 GLU 1104 HA -0.01 0.03 0.56 -0.75 4.29 4.12 1omiA1 GLU 1104 HB2 -0.01 0.01 0.11 -0.04 2.09 2.17 1omiA1 GLU 1104 HB3 -0.01 0.12 0.17 -0.04 1.99 2.23 1omiA1 GLU 1104 HG2 0.00 0.00 -0.19 -0.04 2.34 2.11 1omiA1 GLU 1104 HG3 0.00 -0.05 0.05 -0.04 2.34 2.30 1omiA1 LEU 1105 H 0.00 0.64 0.04 -0.55 8.37 8.51 1omiA1 LEU 1105 HA 0.09 0.02 0.35 -0.75 4.35 4.06 1omiA1 LEU 1105 HB2 0.10 0.03 -0.04 -0.04 1.64 1.70 1omiA1 LEU 1105 HB3 -0.01 -0.01 0.06 -0.04 1.64 1.63 1omiA1 LEU 1105 HG -0.02 0.49 0.02 -0.04 1.64 2.08 1omiA1 LEU 1105 HD13 -0.13 -0.02 -0.12 -0.04 0.93 0.62 1omiA1 LEU 1105 HD23 -0.09 -0.02 -0.02 -0.04 0.89 0.72 1omiA1 LEU 1106 H -0.03 0.22 -0.91 -0.55 8.37 7.11 1omiA1 LEU 1106 HA 0.05 0.09 0.61 -0.75 4.35 4.35 1omiA1 LEU 1106 HB2 -0.41 0.18 0.07 -0.04 1.64 1.43 1omiA1 LEU 1106 HB3 -0.69 -0.12 -0.04 -0.04 1.64 0.75 1omiA1 LEU 1106 HG -0.13 0.54 -0.07 -0.04 1.64 1.93 1omiA1 LEU 1106 HD13 -0.68 -0.04 -0.08 -0.04 0.93 0.08 1omiA1 LEU 1106 HD23 0.04 -0.04 -0.24 -0.04 0.89 0.62 1omiA1 SER 1107 H -0.04 0.37 0.04 -0.55 8.46 8.29 1omiA1 SER 1107 HA 0.06 -0.02 0.30 -0.75 4.49 4.08 1omiA1 SER 1107 HB2 0.02 0.08 0.11 -0.04 3.95 4.12 1omiA1 SER 1107 HB3 0.03 -0.05 0.06 -0.04 3.93 3.93 1omiA1 LYS 1108 H 0.06 0.31 -0.43 -0.55 8.42 7.81 1omiA1 LYS 1108 HA 0.03 0.04 0.42 -0.75 4.32 4.06 1omiA1 LYS 1108 HB2 0.19 0.09 -0.04 -0.04 1.87 2.06 1omiA1 LYS 1108 HB3 0.10 -0.04 0.01 -0.04 1.79 1.82 1omiA1 LYS 1108 HG2 0.05 0.13 0.00 -0.04 1.46 1.61 1omiA1 LYS 1108 HG3 0.07 -0.00 -0.03 -0.04 1.46 1.45 1omiA1 LYS 1108 HD2 0.04 -0.01 0.01 -0.04 1.69 1.68 1omiA1 LYS 1108 HD3 0.03 -0.01 -0.04 -0.04 1.68 1.62 1omiA1 LYS 1108 HE2 0.02 -0.03 -0.02 -0.04 2.99 2.92 1omiA1 LYS 1108 HE3 0.02 -0.01 -0.03 -0.04 2.99 2.93 1omiA1 ASN 1109 H 0.04 0.37 -0.39 -0.55 8.53 8.00 1omiA1 ASN 1109 HA -0.10 0.12 0.84 -0.75 4.76 4.87 1omiA1 ASN 1109 HB2 -0.17 0.11 -0.11 -0.04 2.88 2.67 1omiA1 ASN 1109 HB3 -0.34 0.04 0.19 -0.04 2.79 2.65 1omiA1 ASN 1109 HD21 -0.29 -0.02 0.03 -0.04 7.03 6.71 1omiA1 ASN 1109 HD22 -0.20 0.11 0.02 -0.04 7.74 7.63 1omiA1 LEU 1110 H -0.12 0.25 0.04 -0.55 8.37 7.99 1omiA1 LEU 1110 HA -0.15 0.13 0.42 -0.75 4.35 3.99 1omiA1 LEU 1110 HB2 -0.22 -0.01 0.08 -0.04 1.64 1.46 1omiA1 LEU 1110 HB3 -0.72 -0.02 0.05 -0.04 1.64 0.91 1omiA1 LEU 1110 HG -0.14 -0.00 0.03 -0.04 1.64 1.49 1omiA1 LEU 1110 HD13 -0.07 0.02 -0.02 -0.04 0.93 0.81 1omiA1 LEU 1110 HD23 -0.05 0.02 -0.01 -0.04 0.89 0.81 1omiA1 THR 1111 H -0.24 0.11 -0.33 -0.55 8.28 7.27 1omiA1 THR 1111 HA 0.04 0.11 0.42 -0.75 4.39 4.20 1omiA1 THR 1111 HB -0.45 -0.01 0.07 -0.04 4.32 3.89 1omiA1 THR 1111 HG23 -0.12 0.01 -0.13 -0.04 1.22 0.94 1omiA1 HIS 1112 H -0.37 0.27 -0.08 -0.55 8.41 7.68 1omiA1 HIS 1112 HA -0.04 0.02 0.42 -0.75 4.63 4.28 1omiA1 HIS 1112 HB2 -0.09 0.22 0.09 -0.04 3.26 3.45 1omiA1 HIS 1112 HB3 0.06 -0.01 0.00 -0.04 3.20 3.21 1omiA1 HIS 1112 HD2 -0.08 -0.03 -0.12 -0.04 6.97 6.69 1omiA1 HIS 1112 HE1 -0.45 0.04 -0.03 -0.04 7.75 7.28 1omiA1 PHE 1113 H 0.03 0.29 -0.36 -0.55 8.34 7.75 1omiA1 PHE 1113 HA -0.03 0.02 0.38 -0.75 4.62 4.24 1omiA1 PHE 1113 HB2 -0.16 0.15 0.07 -0.04 3.15 3.17 1omiA1 PHE 1113 HB3 -0.45 0.16 0.14 -0.04 3.06 2.87 1omiA1 PHE 1113 HD2 -0.04 -0.01 -0.02 -0.04 7.28 7.16 1omiA1 PHE 1113 HE2 0.07 -0.01 -0.04 -0.04 7.38 7.35 1omiA1 PHE 1113 HZ 0.07 -0.02 -0.03 -0.04 7.32 7.29 1omiA1 PHE 1114 H -0.16 0.56 -0.19 -0.55 8.34 8.00 1omiA1 PHE 1114 HA -0.07 -0.02 0.39 -0.75 4.62 4.17 1omiA1 PHE 1114 HB2 -0.03 0.24 0.23 -0.04 3.15 3.54 1omiA1 PHE 1114 HB3 -0.06 -0.05 0.02 -0.04 3.06 2.92 1omiA1 PHE 1114 HD2 -0.25 -0.06 0.01 -0.04 7.28 6.94 1omiA1 PHE 1114 HE2 -0.26 -0.03 -0.04 -0.04 7.38 7.00 1omiA1 PHE 1114 HZ -0.18 -0.01 -0.02 -0.04 7.32 7.07 1omiA1 TYR 1115 H 0.24 0.40 -0.16 -0.55 8.29 8.22 1omiA1 TYR 1115 HA 0.03 0.04 0.41 -0.75 4.56 4.28 1omiA1 TYR 1115 HB2 -0.00 -0.01 0.11 -0.04 3.06 3.11 1omiA1 TYR 1115 HB3 -0.18 0.16 0.19 -0.04 2.98 3.12 1omiA1 TYR 1115 HD2 -0.46 0.02 -0.02 -0.04 7.15 6.65 1omiA1 TYR 1115 HE2 -0.03 0.02 -0.05 -0.04 6.85 6.75 1omiA1 VAL 1116 H 0.01 0.56 -0.18 -0.55 8.24 8.08 1omiA1 VAL 1116 HA -0.40 -0.01 0.43 -0.75 4.13 3.40 1omiA1 VAL 1116 HB 0.08 0.18 0.15 -0.04 2.12 2.49 1omiA1 VAL 1116 HG13 -0.03 -0.03 -0.13 -0.04 0.97 0.74 1omiA1 VAL 1116 HG23 -0.28 0.03 -0.01 -0.04 0.95 0.65 1omiA1 PHE 1117 H 0.29 0.57 -0.09 -0.55 8.34 8.55 1omiA1 PHE 1117 HA 0.05 -0.03 0.41 -0.75 4.62 4.30 1omiA1 PHE 1117 HB2 0.10 0.08 0.12 -0.04 3.15 3.41 1omiA1 PHE 1117 HB3 0.09 0.16 0.19 -0.04 3.06 3.45 1omiA1 PHE 1117 HD2 0.00 0.02 -0.15 -0.04 7.28 7.11 1omiA1 PHE 1117 HE2 -0.01 -0.00 -0.02 -0.04 7.38 7.31 1omiA1 PHE 1117 HZ -0.01 0.00 -0.01 -0.04 7.32 7.27 1omiA1 GLN 1118 H 0.13 0.66 -0.17 -0.55 8.47 8.55 1omiA1 GLN 1118 HA 0.12 -0.01 0.46 -0.75 4.36 4.18 1omiA1 GLN 1118 HB2 0.06 0.04 0.13 -0.04 2.15 2.34 1omiA1 GLN 1118 HB3 -0.06 0.15 0.16 -0.04 2.02 2.23 1omiA1 GLN 1118 HG2 -0.01 -0.04 -0.08 -0.04 2.40 2.23 1omiA1 GLN 1118 HG3 0.02 -0.04 0.06 -0.04 2.39 2.39 1omiA1 GLN 1118 HE21 -0.01 -0.00 0.02 -0.04 6.97 6.93 1omiA1 GLN 1118 HE22 -0.02 -0.02 0.02 -0.04 7.69 7.62 1omiA1 THR 1119 H -0.27 0.44 -0.15 -0.55 8.28 7.75 1omiA1 THR 1119 HA -0.23 0.06 0.45 -0.75 4.39 3.91 1omiA1 THR 1119 HB -1.11 -0.05 0.17 -0.04 4.32 3.29 1omiA1 THR 1119 HG23 -0.76 0.11 0.12 -0.04 1.22 0.65 1omiA1 LEU 1120 H -0.13 0.41 -0.37 -0.55 8.37 7.73 1omiA1 LEU 1120 HA 0.00 0.01 0.49 -0.75 4.35 4.10 1omiA1 LEU 1120 HB2 -0.18 0.18 0.24 -0.04 1.64 1.84 1omiA1 LEU 1120 HB3 -0.21 -0.00 0.05 -0.04 1.64 1.44 1omiA1 LEU 1120 HG -0.06 -0.04 0.03 -0.04 1.64 1.53 1omiA1 LEU 1120 HD13 -0.02 0.00 0.01 -0.04 0.93 0.89 1omiA1 LEU 1120 HD23 -0.12 -0.01 0.01 -0.04 0.89 0.73 1omiA1 GLN 1121 H -0.07 0.48 0.04 -0.55 8.47 8.37 1omiA1 GLN 1121 HA 0.02 -0.04 0.41 -0.75 4.36 3.99 1omiA1 GLN 1121 HB2 0.06 0.17 0.15 -0.04 2.15 2.50 1omiA1 GLN 1121 HB3 0.07 -0.06 0.09 -0.04 2.02 2.09 1omiA1 GLN 1121 HG2 -0.04 -0.08 0.07 -0.04 2.40 2.31 1omiA1 GLN 1121 HG3 -0.00 0.33 0.14 -0.04 2.39 2.82 1omiA1 GLN 1121 HE21 0.14 -0.01 -0.00 -0.04 6.97 7.06 1omiA1 GLN 1121 HE22 0.12 -0.03 0.02 -0.04 7.69 7.76 1omiA1 LYS 1122 H 0.08 0.47 -0.46 -0.55 8.42 7.95 1omiA1 LYS 1122 HA 0.31 0.01 0.41 -0.75 4.32 4.30 1omiA1 LYS 1122 HB2 0.12 0.05 0.26 -0.04 1.87 2.25 1omiA1 LYS 1122 HB3 0.41 0.02 0.11 -0.04 1.79 2.28 1omiA1 LYS 1122 HG2 0.30 0.01 0.05 -0.04 1.46 1.77 1omiA1 LYS 1122 HG3 0.41 -0.06 0.05 -0.04 1.46 1.81 1omiA1 LYS 1122 HD2 0.01 -0.04 0.03 -0.04 1.69 1.65 1omiA1 LYS 1122 HD3 0.02 0.03 -0.03 -0.04 1.68 1.66 1omiA1 LYS 1122 HE2 0.01 -0.03 0.05 -0.04 2.99 2.98 1omiA1 LYS 1122 HE3 -0.16 0.05 0.09 -0.04 2.99 2.93 1omiA1 GLN 1123 H 0.24 0.49 0.01 -0.55 8.47 8.66 1omiA1 GLN 1123 HA 0.11 -0.00 0.41 -0.75 4.36 4.13 1omiA1 GLN 1123 HB2 0.14 0.09 0.16 -0.04 2.15 2.51 1omiA1 GLN 1123 HB3 0.10 -0.07 0.04 -0.04 2.02 2.05 1omiA1 GLN 1123 HG2 0.21 -0.03 0.08 -0.04 2.40 2.61 1omiA1 GLN 1123 HG3 0.53 0.23 0.18 -0.04 2.39 3.29 1omiA1 GLN 1123 HE21 0.26 -0.08 0.03 -0.04 6.97 7.14 1omiA1 GLN 1123 HE22 0.34 0.07 0.00 -0.04 7.69 8.06 1omiA1 VAL 1124 H 0.11 0.56 -0.17 -0.55 8.24 8.19 1omiA1 VAL 1124 HA 0.06 0.00 0.47 -0.75 4.13 3.90 1omiA1 VAL 1124 HB 0.07 0.10 0.18 -0.04 2.12 2.43 1omiA1 VAL 1124 HG13 0.04 -0.02 -0.10 -0.04 0.97 0.85 1omiA1 VAL 1124 HG23 0.02 0.03 0.01 -0.04 0.95 0.97 1omiA1 SER 1125 H 0.21 0.68 -0.00 -0.55 8.46 8.80 1omiA1 SER 1125 HA 0.15 -0.03 0.36 -0.75 4.49 4.22 1omiA1 SER 1125 HB2 0.41 -0.08 0.07 -0.04 3.95 4.32 1omiA1 SER 1125 HB3 0.22 -0.01 0.13 -0.04 3.93 4.23 1omiA1 TYR 1126 H 0.20 0.53 -0.31 -0.55 8.29 8.15 1omiA1 TYR 1126 HA -1.22 -0.01 0.46 -0.75 4.56 3.03 1omiA1 TYR 1126 HB2 -0.99 0.07 0.07 -0.04 3.06 2.17 1omiA1 TYR 1126 HB3 -0.30 0.09 0.19 -0.04 2.98 2.92 1omiA1 TYR 1126 HD2 -1.53 0.04 -0.10 -0.04 7.15 5.53 1omiA1 TYR 1126 HE2 -0.30 0.00 -0.03 -0.04 6.85 6.48 1omiA1 SER 1127 H 0.05 0.70 0.02 -0.55 8.46 8.69 1omiA1 SER 1127 HA -0.10 0.00 0.44 -0.75 4.49 4.08 1omiA1 SER 1127 HB2 0.01 0.15 0.21 -0.04 3.95 4.27 1omiA1 SER 1127 HB3 -0.02 -0.06 0.02 -0.04 3.93 3.82 1omiA1 LEU 1128 H 0.00 0.54 -0.21 -0.55 8.37 8.16 1omiA1 LEU 1128 HA 0.10 0.01 0.44 -0.75 4.35 4.15 1omiA1 LEU 1128 HB2 0.07 0.16 0.12 -0.04 1.64 1.94 1omiA1 LEU 1128 HB3 0.09 -0.06 0.00 -0.04 1.64 1.63 1omiA1 LEU 1128 HG 0.03 0.12 0.05 -0.04 1.64 1.80 1omiA1 LEU 1128 HD13 0.06 -0.02 -0.07 -0.04 0.93 0.86 1omiA1 LEU 1128 HD23 0.01 -0.02 -0.01 -0.04 0.89 0.84 1omiA1 ALA 1129 H -0.09 0.55 -0.22 -0.55 8.40 8.09 1omiA1 ALA 1129 HA 0.03 -0.04 0.40 -0.75 4.34 3.97 1omiA1 ALA 1129 HB3 -0.09 0.03 -0.08 -0.04 1.41 1.24 1omiA1 LYS 1130 H -0.32 0.75 -0.07 -0.55 8.42 8.23 1omiA1 LYS 1130 HA -0.17 -0.02 0.36 -0.75 4.32 3.74 1omiA1 LYS 1130 HB2 -0.41 0.19 0.19 -0.04 1.87 1.80 1omiA1 LYS 1130 HB3 -0.12 0.02 0.00 -0.04 1.79 1.66 1omiA1 LYS 1130 HG2 -0.15 -0.06 0.02 -0.04 1.46 1.23 1omiA1 LYS 1130 HG3 -0.44 -0.02 0.02 -0.04 1.46 0.97 1omiA1 LYS 1130 HD2 -0.10 -0.02 -0.02 -0.04 1.69 1.51 1omiA1 LYS 1130 HD3 -0.42 0.02 -0.03 -0.04 1.68 1.21 1omiA1 LYS 1130 HE2 -0.09 0.02 0.01 -0.04 2.99 2.89 1omiA1 LYS 1130 HE3 -0.08 -0.04 -0.02 -0.04 2.99 2.81 1omiA1 PHE 1131 H 0.10 0.63 -0.24 -0.55 8.34 8.29 1omiA1 PHE 1131 HA 0.03 -0.02 0.35 -0.75 4.62 4.23 1omiA1 PHE 1131 HB2 -0.03 0.06 0.12 -0.04 3.15 3.27 1omiA1 PHE 1131 HB3 -0.01 0.10 0.17 -0.04 3.06 3.28 1omiA1 PHE 1131 HD2 0.01 0.02 -0.03 -0.04 7.28 7.24 1omiA1 PHE 1131 HE2 0.04 -0.01 -0.01 -0.04 7.38 7.36 1omiA1 PHE 1131 HZ 0.04 -0.01 -0.00 -0.04 7.32 7.31 1omiA1 ASN 1132 H 0.05 0.54 -0.22 -0.55 8.53 8.36 1omiA1 ASN 1132 HA -0.17 0.03 0.49 -0.75 4.76 4.35 1omiA1 ASN 1132 HB2 0.05 0.05 0.13 -0.04 2.88 3.07 1omiA1 ASN 1132 HB3 0.01 0.06 0.24 -0.04 2.79 3.07 1omiA1 ASN 1132 HD21 -0.00 -0.01 -0.01 -0.04 7.03 6.97 1omiA1 ASN 1132 HD22 0.02 0.02 0.03 -0.04 7.74 7.76 1omiA1 ASP 1133 H -0.03 0.62 -0.03 -0.55 8.40 8.41 1omiA1 ASP 1133 HA -0.04 0.00 0.37 -0.75 4.63 4.21 1omiA1 ASP 1133 HB2 -0.01 0.15 0.11 -0.04 2.71 2.92 1omiA1 ASP 1133 HB3 0.00 0.10 0.06 -0.04 2.70 2.82 1omiA1 PHE 1134 H 0.03 0.43 -0.41 -0.55 8.34 7.84 1omiA1 PHE 1134 HA -0.08 0.08 0.54 -0.75 4.62 4.41 1omiA1 PHE 1134 HB2 -0.07 0.02 0.03 -0.04 3.15 3.08 1omiA1 PHE 1134 HB3 -0.16 0.12 0.10 -0.04 3.06 3.07 1omiA1 PHE 1134 HD2 -0.08 0.05 -0.17 -0.04 7.28 7.04 1omiA1 PHE 1134 HE2 -0.02 -0.04 -0.10 -0.04 7.38 7.17 1omiA1 PHE 1134 HZ -0.02 -0.01 -0.02 -0.04 7.32 7.23 1omiA1 SER 1135 H -0.25 0.53 -0.01 -0.55 8.46 8.18 1omiA1 SER 1135 HA -0.32 -0.02 0.44 -0.75 4.49 3.84 1omiA1 SER 1135 HB2 -0.31 0.12 0.19 -0.04 3.95 3.91 1omiA1 SER 1135 HB3 -0.23 -0.06 0.09 -0.04 3.93 3.69 1omiA1 ILE 1136 H -0.18 0.28 -0.42 -0.55 8.25 7.39 1omiA1 ILE 1136 HA -0.12 0.15 0.83 -0.75 4.18 4.29 1omiA1 ILE 1136 HB -0.07 0.03 0.11 -0.04 1.89 1.92 1omiA1 ILE 1136 HG12 -0.07 -0.02 -0.02 -0.04 1.49 1.34 1omiA1 ILE 1136 HG13 -0.10 0.11 -0.02 -0.04 1.21 1.16 1omiA1 ILE 1136 HG23 -0.04 -0.01 -0.11 -0.04 0.93 0.72 1omiA1 ILE 1136 HD13 -0.04 -0.03 -0.04 -0.04 0.88 0.72 1omiA1 ASN 1137 H -0.14 0.50 0.07 -0.55 8.53 8.42 1omiA1 ASN 1137 HA -0.10 0.24 1.06 -0.75 4.76 5.20 1omiA1 ASN 1137 HB2 -0.02 0.11 0.20 -0.04 2.88 3.13 1omiA1 ASN 1137 HB3 -0.04 -0.12 0.15 -0.04 2.79 2.74 1omiA1 ASN 1137 HD21 0.04 0.01 0.05 -0.04 7.03 7.09 1omiA1 ASN 1137 HD22 0.09 0.56 0.20 -0.04 7.74 8.55 1omiA1 GLY 1138 H -0.45 0.53 -0.08 -0.55 8.43 7.88 1omiA1 GLY 1138 HA2 -1.09 0.16 0.39 -0.51 4.01 2.96 1omiA1 GLY 1138 HA3 -0.31 -0.04 0.40 -0.51 4.01 3.55 1omiA1 LYS 1139 H 0.01 0.16 0.22 -0.55 8.42 8.25 1omiA1 LYS 1139 HA 0.23 0.04 0.42 -0.75 4.32 4.26 1omiA1 LYS 1139 HB2 0.05 0.02 0.19 -0.04 1.87 2.09 1omiA1 LYS 1139 HB3 0.04 0.01 -0.04 -0.04 1.79 1.76 1omiA1 LYS 1139 HG2 0.17 0.04 0.08 -0.04 1.46 1.71 1omiA1 LYS 1139 HG3 0.06 -0.02 0.04 -0.04 1.46 1.50 1omiA1 LYS 1139 HD2 0.05 -0.03 0.04 -0.04 1.69 1.70 1omiA1 LYS 1139 HD3 0.11 -0.04 0.14 -0.04 1.68 1.84 1omiA1 LYS 1139 HE2 0.03 0.03 0.01 -0.04 2.99 3.03 1omiA1 LYS 1139 HE3 0.03 -0.01 0.01 -0.04 2.99 2.97 1omiA1 LEU 1140 H -0.05 0.17 -0.14 -0.55 8.37 7.80 1omiA1 LEU 1140 HA -0.04 -0.06 0.37 -0.75 4.35 3.87 1omiA1 LEU 1140 HB2 -0.11 -0.10 0.12 -0.04 1.64 1.52 1omiA1 LEU 1140 HB3 -0.14 0.37 0.15 -0.04 1.64 1.97 1omiA1 LEU 1140 HG -0.28 -0.01 0.02 -0.04 1.64 1.33 1omiA1 LEU 1140 HD13 -0.58 0.02 -0.16 -0.04 0.93 0.17 1omiA1 LEU 1140 HD23 -0.06 -0.03 0.07 -0.04 0.89 0.83 1omiA1 GLY 1141 H -0.04 0.57 -0.53 -0.55 8.43 7.89 1omiA1 GLY 1141 HA2 0.03 0.23 0.54 -0.51 4.01 4.30 1omiA1 GLY 1141 HA3 0.00 0.16 0.24 -0.51 4.01 3.90 1omiA1 SER 1142 H 0.11 0.31 -0.09 -0.55 8.46 8.25 1omiA1 SER 1142 HA 0.04 0.04 0.39 -0.75 4.49 4.21 1omiA1 SER 1142 HB2 0.08 0.03 0.21 -0.04 3.95 4.23 1omiA1 SER 1142 HB3 0.03 -0.01 0.03 -0.04 3.93 3.94 1omiA1 ILE 1143 H 0.03 0.55 0.01 -0.55 8.25 8.29 1omiA1 ILE 1143 HA -0.00 0.02 0.35 -0.75 4.18 3.79 1omiA1 ILE 1143 HB -0.00 0.09 0.04 -0.04 1.89 1.97 1omiA1 ILE 1143 HG12 0.02 0.16 0.09 -0.04 1.49 1.72 1omiA1 ILE 1143 HG13 -0.00 -0.06 0.02 -0.04 1.21 1.13 1omiA1 ILE 1143 HG23 -0.04 -0.01 -0.12 -0.04 0.93 0.72 1omiA1 ILE 1143 HD13 0.00 -0.01 0.01 -0.04 0.88 0.84 1omiA1 CYS 1144 H 0.02 0.46 -0.39 -0.55 8.50 8.04 1omiA1 CYS 1144 HA 0.02 -0.02 0.39 -0.75 4.58 4.21 1omiA1 CYS 1144 HB2 0.05 0.24 0.06 -0.04 2.97 3.27 1omiA1 CYS 1144 HB3 0.06 -0.02 -0.03 -0.04 2.97 2.94 1omiA1 GLY 1145 H 0.02 0.49 -0.32 -0.55 8.43 8.07 1omiA1 GLY 1145 HA2 0.02 0.01 0.44 -0.51 4.01 3.97 1omiA1 GLY 1145 HA3 0.01 0.06 0.32 -0.51 4.01 3.90 1omiA1 GLN 1146 H 0.01 0.76 0.05 -0.55 8.47 8.75 1omiA1 GLN 1146 HA 0.03 -0.01 0.32 -0.75 4.36 3.95 1omiA1 GLN 1146 HB2 0.00 0.03 0.06 -0.04 2.15 2.20 1omiA1 GLN 1146 HB3 -0.02 0.11 0.14 -0.04 2.02 2.21 1omiA1 GLN 1146 HG2 -0.03 0.03 -0.04 -0.04 2.40 2.33 1omiA1 GLN 1146 HG3 -0.03 -0.04 -0.09 -0.04 2.39 2.19 1omiA1 GLN 1146 HE21 -0.03 -0.01 -0.05 -0.04 6.97 6.85 1omiA1 GLN 1146 HE22 -0.08 -0.03 -0.03 -0.04 7.69 7.51 1omiA1 LEU 1147 H -0.03 0.64 -0.28 -0.55 8.37 8.16 1omiA1 LEU 1147 HA -0.05 -0.02 0.34 -0.75 4.35 3.86 1omiA1 LEU 1147 HB2 -0.05 0.12 0.09 -0.04 1.64 1.76 1omiA1 LEU 1147 HB3 -0.09 -0.07 -0.08 -0.04 1.64 1.36 1omiA1 LEU 1147 HG -0.11 0.12 0.00 -0.04 1.64 1.61 1omiA1 LEU 1147 HD13 -0.18 -0.03 -0.10 -0.04 0.93 0.58 1omiA1 LEU 1147 HD23 -0.25 -0.02 -0.07 -0.04 0.89 0.51 1omiA1 LEU 1148 H -0.04 0.56 -0.21 -0.55 8.37 8.14 1omiA1 LEU 1148 HA -0.23 -0.03 0.41 -0.75 4.35 3.74 1omiA1 LEU 1148 HB2 -0.09 0.11 0.07 -0.04 1.64 1.69 1omiA1 LEU 1148 HB3 -0.04 0.04 0.16 -0.04 1.64 1.76 1omiA1 LEU 1148 HG -0.52 -0.01 -0.26 -0.04 1.64 0.80 1omiA1 LEU 1148 HD13 -0.56 -0.03 -0.03 -0.04 0.93 0.27 1omiA1 LEU 1148 HD23 0.03 -0.01 -0.16 -0.04 0.89 0.70 1omiA1 ILE 1149 H 0.05 0.61 -0.07 -0.55 8.25 8.30 1omiA1 ILE 1149 HA 0.10 0.04 0.37 -0.75 4.18 3.93 1omiA1 ILE 1149 HB 0.53 -0.04 -0.02 -0.04 1.89 2.32 1omiA1 ILE 1149 HG12 0.14 0.29 0.13 -0.04 1.49 2.00 1omiA1 ILE 1149 HG13 0.17 -0.02 -0.06 -0.04 1.21 1.26 1omiA1 ILE 1149 HG23 0.62 0.01 -0.02 -0.04 0.93 1.51 1omiA1 ILE 1149 HD13 0.20 -0.03 -0.05 -0.04 0.88 0.96 1omiA1 LEU 1150 H 0.07 0.46 -0.20 -0.55 8.37 8.16 1omiA1 LEU 1150 HA 0.26 -0.03 0.34 -0.75 4.35 4.17 1omiA1 LEU 1150 HB2 0.03 0.16 0.14 -0.04 1.64 1.93 1omiA1 LEU 1150 HB3 0.07 -0.03 -0.10 -0.04 1.64 1.54 1omiA1 LEU 1150 HG 0.08 -0.07 -0.07 -0.04 1.64 1.54 1omiA1 LEU 1150 HD13 0.10 0.02 -0.05 -0.04 0.93 0.96 1omiA1 LEU 1150 HD23 -0.00 0.01 -0.12 -0.04 0.89 0.73 1omiA1 THR 1151 H -0.03 0.61 -0.25 -0.55 8.28 8.06 1omiA1 THR 1151 HA 0.02 -0.06 0.26 -0.75 4.39 3.86 1omiA1 THR 1151 HB -0.23 0.22 0.18 -0.04 4.32 4.46 1omiA1 THR 1151 HG23 -0.03 -0.02 -0.17 -0.04 1.22 0.96 1omiA1 TYR 1152 H -0.13 0.54 -0.07 -0.55 8.29 8.08 1omiA1 TYR 1152 HA -0.16 0.06 0.32 -0.75 4.56 4.03 1omiA1 TYR 1152 HB2 -0.64 0.00 0.13 -0.04 3.06 2.51 1omiA1 TYR 1152 HB3 -0.56 -0.06 -0.12 -0.04 2.98 2.20 1omiA1 TYR 1152 HD2 -1.44 -0.02 -0.11 -0.04 7.15 5.55 1omiA1 TYR 1152 HE2 -0.03 -0.03 -0.07 -0.04 6.85 6.68 1omiA1 VAL 1153 H 0.13 0.70 -0.11 -0.55 8.24 8.42 1omiA1 VAL 1153 HA 0.02 0.09 0.66 -0.75 4.13 4.15 1omiA1 VAL 1153 HB -0.08 0.03 0.09 -0.04 2.12 2.12 1omiA1 VAL 1153 HG13 -0.82 -0.03 -0.14 -0.04 0.97 -0.06 1omiA1 VAL 1153 HG23 0.32 -0.02 -0.02 -0.04 0.95 1.19 1omiA1 TYR 1154 H 0.11 0.67 0.13 -0.55 8.29 8.65 1omiA1 TYR 1154 HA 0.04 0.18 0.90 -0.75 4.56 4.93 1omiA1 TYR 1154 HB2 0.02 0.02 -0.02 -0.04 3.06 3.03 1omiA1 TYR 1154 HB3 0.01 -0.01 -0.03 -0.04 2.98 2.91 1omiA1 TYR 1154 HD2 0.03 0.05 0.01 -0.04 7.15 7.20 1omiA1 TYR 1154 HE2 0.03 -0.04 -0.05 -0.04 6.85 6.75 1omiA1 GLY 1155 H 0.08 0.44 -0.13 -0.55 8.43 8.27 1omiA1 GLY 1155 HA2 0.03 0.20 0.65 -0.51 4.01 4.38 1omiA1 GLY 1155 HA3 0.03 0.04 0.31 -0.51 4.01 3.88 1omiA1 LYS 1156 H -0.01 0.36 0.26 -0.55 8.42 8.48 1omiA1 LYS 1156 HA 0.01 0.18 0.92 -0.75 4.32 4.68 1omiA1 LYS 1156 HB2 -0.00 -0.08 0.12 -0.04 1.87 1.87 1omiA1 LYS 1156 HB3 0.01 0.01 0.06 -0.04 1.79 1.83 1omiA1 LYS 1156 HG2 0.03 0.09 -0.38 -0.04 1.46 1.16 1omiA1 LYS 1156 HG3 0.02 -0.08 -0.04 -0.04 1.46 1.32 1omiA1 LYS 1156 HD2 0.02 -0.09 0.03 -0.04 1.69 1.61 1omiA1 LYS 1156 HD3 0.02 0.31 0.06 -0.04 1.68 2.02 1omiA1 LYS 1156 HE2 0.04 -0.11 -0.03 -0.04 2.99 2.84 1omiA1 LYS 1156 HE3 0.02 -0.04 -0.01 -0.04 2.99 2.93 1omiA1 GLU 1157 H 0.01 0.17 0.18 -0.55 8.60 8.41 1omiA1 GLU 1157 HA 0.02 0.19 0.66 -0.75 4.29 4.41 1omiA1 GLU 1157 HB2 0.00 0.00 0.22 -0.04 2.09 2.27 1omiA1 GLU 1157 HB3 0.01 -0.03 0.01 -0.04 1.99 1.94 1omiA1 GLU 1157 HG2 0.01 0.02 0.07 -0.04 2.34 2.40 1omiA1 GLU 1157 HG3 0.00 -0.00 0.06 -0.04 2.34 2.35 1omiA1 THR 1158 H 0.06 0.75 0.54 -0.55 8.28 9.08 1omiA1 THR 1158 HA 0.04 0.20 0.77 -0.75 4.39 4.65 1omiA1 THR 1158 HB 0.10 0.02 0.15 -0.04 4.32 4.56 1omiA1 THR 1158 HG23 0.07 0.09 -0.19 -0.04 1.22 1.15 1omiA1 PRO 1159 HA 0.02 0.15 0.60 -0.51 4.44 4.69 1omiA1 PRO 1159 HB2 -0.00 0.01 0.06 -0.04 2.28 2.31 1omiA1 PRO 1159 HB3 0.00 0.03 0.16 -0.04 2.02 2.18 1omiA1 PRO 1159 HG2 0.01 0.03 0.07 -0.04 2.03 2.10 1omiA1 PRO 1159 HG3 0.01 0.06 0.03 -0.04 2.03 2.09 1omiA1 PRO 1159 HD2 0.03 0.10 0.18 -0.04 3.68 3.95 1omiA1 PRO 1159 HD3 0.03 0.16 0.16 -0.04 3.65 3.96 1omiA1 ASP 1160 H 0.08 -0.10 -0.89 -0.55 8.40 6.94 1omiA1 ASP 1160 HA -0.04 0.21 0.80 -0.75 4.63 4.84 1omiA1 ASP 1160 HB2 0.04 -0.02 -0.15 -0.04 2.71 2.54 1omiA1 ASP 1160 HB3 -0.40 0.01 -0.05 -0.04 2.70 2.22 1omiA1 GLY 1161 H 0.10 0.29 0.03 -0.55 8.43 8.30 1omiA1 GLY 1161 HA2 0.06 0.05 0.31 -0.51 4.01 3.92 1omiA1 GLY 1161 HA3 0.12 0.24 0.80 -0.51 4.01 4.66 1omiA1 ILE 1162 H 0.09 0.33 0.13 -0.55 8.25 8.25 1omiA1 ILE 1162 HA 0.02 0.31 0.87 -0.75 4.18 4.62 1omiA1 ILE 1162 HB 0.01 -0.10 0.15 -0.04 1.89 1.91 1omiA1 ILE 1162 HG12 0.01 0.05 -0.19 -0.04 1.49 1.32 1omiA1 ILE 1162 HG13 0.02 -0.06 -0.29 -0.04 1.21 0.84 1omiA1 ILE 1162 HG23 -0.00 0.01 -0.28 -0.04 0.93 0.62 1omiA1 ILE 1162 HD13 -0.00 0.01 -0.08 -0.04 0.88 0.77 1omiA1 LYS 1163 H -0.08 0.52 0.17 -0.55 8.42 8.47 1omiA1 LYS 1163 HA -0.62 0.29 0.66 -0.75 4.32 3.89 1omiA1 LYS 1163 HB2 -0.49 -0.05 0.01 -0.04 1.87 1.30 1omiA1 LYS 1163 HB3 -0.19 0.01 0.11 -0.04 1.79 1.67 1omiA1 LYS 1163 HG2 -0.30 0.04 -0.36 -0.04 1.46 0.79 1omiA1 LYS 1163 HG3 -0.98 0.01 -0.14 -0.04 1.46 0.32 1omiA1 LYS 1163 HD2 -0.09 -0.03 -0.08 -0.04 1.69 1.45 1omiA1 LYS 1163 HD3 -0.10 -0.02 -0.07 -0.04 1.68 1.45 1omiA1 LYS 1163 HE2 -0.12 0.01 -0.10 -0.04 2.99 2.74 1omiA1 LYS 1163 HE3 -0.08 0.06 -0.08 -0.04 2.99 2.85 1omiA1 ILE 1164 H -0.15 0.65 0.33 -0.55 8.25 8.52 1omiA1 ILE 1164 HA 0.02 0.13 0.39 -0.75 4.18 3.97 1omiA1 ILE 1164 HB 0.09 -0.16 0.26 -0.04 1.89 2.03 1omiA1 ILE 1164 HG12 0.07 0.07 -0.01 -0.04 1.49 1.59 1omiA1 ILE 1164 HG13 0.06 -0.05 -0.04 -0.04 1.21 1.14 1omiA1 ILE 1164 HG23 0.06 -0.01 -0.18 -0.04 0.93 0.76 1omiA1 ILE 1164 HD13 0.01 0.01 -0.25 -0.04 0.88 0.61 1omiA1 THR 1165 H 0.03 0.71 0.13 -0.55 8.28 8.61 1omiA1 THR 1165 HA -0.04 0.02 0.46 -0.75 4.39 4.08 1omiA1 THR 1165 HB 0.09 0.10 0.32 -0.04 4.32 4.79 1omiA1 THR 1165 HG23 0.01 -0.05 0.04 -0.04 1.22 1.18 1omiA1 LEU 1166 H -0.06 0.55 -0.08 -0.55 8.37 8.24 1omiA1 LEU 1166 HA -0.20 0.18 0.99 -0.75 4.35 4.56 1omiA1 LEU 1166 HB2 -0.12 0.00 -0.19 -0.04 1.64 1.29 1omiA1 LEU 1166 HB3 -0.13 -0.01 -0.20 -0.04 1.64 1.26 1omiA1 LEU 1166 HG -0.90 0.07 -0.13 -0.04 1.64 0.64 1omiA1 LEU 1166 HD13 -0.24 -0.01 -0.14 -0.04 0.93 0.51 1omiA1 LEU 1166 HD23 -0.49 -0.00 0.06 -0.04 0.89 0.42 1omiA1 ASP 1167 H -0.13 0.14 0.12 -0.55 8.40 7.99 1omiA1 ASP 1167 HA -0.04 0.09 0.43 -0.75 4.63 4.35 1omiA1 ASP 1167 HB2 -0.06 -0.07 0.20 -0.04 2.71 2.74 1omiA1 ASP 1167 HB3 -0.03 -0.00 0.11 -0.04 2.70 2.74 1omiA1 ASN 1168 H -0.03 0.22 0.29 -0.55 8.53 8.46 1omiA1 ASN 1168 HA 0.00 0.13 0.46 -0.75 4.76 4.60 1omiA1 ASN 1168 HB2 0.01 -0.03 0.14 -0.04 2.88 2.96 1omiA1 ASN 1168 HB3 -0.02 0.31 0.27 -0.04 2.79 3.31 1omiA1 ASN 1168 HD21 -0.02 -0.02 0.06 -0.04 7.03 7.01 1omiA1 ASN 1168 HD22 -0.03 0.18 0.13 -0.04 7.74 7.98 1omiA1 LEU 1169 H -0.02 -0.01 -0.58 -0.55 8.37 7.21 1omiA1 LEU 1169 HA -0.00 0.22 0.81 -0.75 4.35 4.61 1omiA1 LEU 1169 HB2 -0.01 -0.03 -0.01 -0.04 1.64 1.55 1omiA1 LEU 1169 HB3 -0.00 0.06 0.09 -0.04 1.64 1.74 1omiA1 LEU 1169 HG -0.00 -0.06 -0.12 -0.04 1.64 1.41 1omiA1 LEU 1169 HD13 -0.00 0.01 -0.01 -0.04 0.93 0.88 1omiA1 LEU 1169 HD23 -0.00 0.03 -0.03 -0.04 0.89 0.85 1omiA1 THR 1170 H -0.03 0.53 -0.07 -0.55 8.28 8.16 1omiA1 THR 1170 HA -0.02 0.24 0.76 -0.75 4.39 4.61 1omiA1 THR 1170 HB -0.07 0.04 0.10 -0.04 4.32 4.35 1omiA1 THR 1170 HG23 -0.08 0.01 -0.18 -0.04 1.22 0.93 1omiA1 MET 1171 H -0.02 0.30 -0.10 -0.55 8.47 8.10 1omiA1 MET 1171 HA -0.03 0.09 0.24 -0.75 4.52 4.07 1omiA1 MET 1171 HB2 0.02 0.11 -0.04 -0.04 2.15 2.21 1omiA1 MET 1171 HB3 0.07 -0.00 -0.06 -0.04 2.03 1.99 1omiA1 MET 1171 HG2 -0.02 0.12 -0.19 -0.04 2.63 2.50 1omiA1 MET 1171 HG3 0.06 0.04 -0.09 -0.04 2.56 2.53 1omiA1 MET 1171 HE3 0.29 -0.00 -0.05 -0.04 2.10 2.30 1omiA1 GLN 1172 H -0.01 0.09 -0.67 -0.55 8.47 7.35 1omiA1 GLN 1172 HA 0.00 0.08 0.40 -0.75 4.36 4.09 1omiA1 GLN 1172 HB2 0.00 -0.01 0.03 -0.04 2.15 2.13 1omiA1 GLN 1172 HB3 -0.00 0.02 0.02 -0.04 2.02 2.02 1omiA1 GLN 1172 HG2 0.00 -0.03 0.01 -0.04 2.40 2.34 1omiA1 GLN 1172 HG3 -0.00 0.09 -0.21 -0.04 2.39 2.22 1omiA1 GLN 1172 HE21 0.01 -0.05 -0.08 -0.04 6.97 6.82 1omiA1 GLN 1172 HE22 0.01 0.14 0.01 -0.04 7.69 7.81 1omiA1 GLU 1173 H -0.01 0.28 -0.62 -0.55 8.60 7.70 1omiA1 GLU 1173 HA 0.02 0.05 0.45 -0.75 4.29 4.07 1omiA1 GLU 1173 HB2 -0.01 0.18 0.15 -0.04 2.09 2.37 1omiA1 GLU 1173 HB3 0.03 -0.06 0.16 -0.04 1.99 2.09 1omiA1 GLU 1173 HG2 0.01 -0.03 -0.02 -0.04 2.34 2.26 1omiA1 GLU 1173 HG3 0.02 0.03 0.09 -0.04 2.34 2.43 1omiA1 LEU 1174 H -0.01 0.19 -1.30 -0.55 8.37 6.70 1omiA1 LEU 1174 HA -0.04 0.10 0.36 -0.75 4.35 4.02 1omiA1 LEU 1174 HB2 -0.08 0.12 -0.05 -0.04 1.64 1.59 1omiA1 LEU 1174 HB3 -0.16 -0.07 -0.02 -0.04 1.64 1.35 1omiA1 LEU 1174 HG -0.17 0.08 -0.71 -0.04 1.64 0.80 1omiA1 LEU 1174 HD13 -0.18 -0.04 -0.17 -0.04 0.93 0.49 1omiA1 LEU 1174 HD23 -0.78 0.04 -0.02 -0.04 0.89 0.09 1omiA1 SER 1184 HA 0.00 0.06 0.24 -0.75 4.49 4.03 1omiA1 SER 1184 HB2 0.00 0.08 0.10 -0.04 3.95 4.09 1omiA1 SER 1184 HB3 0.01 -0.11 0.18 -0.04 3.93 3.97 1omiA1 ALA 1185 H 0.01 0.23 0.15 -0.55 8.40 8.24 1omiA1 ALA 1185 HA 0.00 0.06 0.45 -0.75 4.34 4.10 1omiA1 ALA 1185 HB3 0.01 0.03 0.12 -0.04 1.41 1.53 1omiA1 VAL 1186 H 0.01 0.23 -0.40 -0.55 8.24 7.52 1omiA1 VAL 1186 HA 0.00 0.00 0.33 -0.75 4.13 3.71 1omiA1 VAL 1186 HB 0.00 0.11 0.06 -0.04 2.12 2.25 1omiA1 VAL 1186 HG13 0.00 0.01 0.02 -0.04 0.97 0.95 1omiA1 VAL 1186 HG23 0.01 0.01 0.06 -0.04 0.95 0.99 1omiA1 SER 1187 H 0.00 0.75 -0.41 -0.55 8.46 8.25 1omiA1 SER 1187 HA 0.00 0.03 0.43 -0.75 4.49 4.20 1omiA1 SER 1187 HB2 -0.00 0.04 0.05 -0.04 3.95 4.00 1omiA1 SER 1187 HB3 -0.01 -0.04 0.02 -0.04 3.93 3.87 1omiA1 ARG 1188 H -0.00 0.35 -0.03 -0.55 8.46 8.22 1omiA1 ARG 1188 HA -0.01 0.04 0.42 -0.75 4.34 4.04 1omiA1 ARG 1188 HB2 -0.00 0.04 0.31 -0.04 1.90 2.20 1omiA1 ARG 1188 HB3 -0.01 -0.01 0.02 -0.04 1.80 1.76 1omiA1 ARG 1188 HG2 -0.01 0.00 0.07 -0.04 1.67 1.69 1omiA1 ARG 1188 HG3 -0.01 -0.00 0.07 -0.04 1.67 1.69 1omiA1 ARG 1188 HD2 -0.00 -0.04 0.07 -0.04 3.22 3.20 1omiA1 ARG 1188 HD3 -0.01 0.00 0.02 -0.04 3.22 3.19 1omiA1 ILE 1189 H -0.01 0.39 -0.22 -0.55 8.25 7.86 1omiA1 ILE 1189 HA -0.02 0.06 0.46 -0.75 4.18 3.92 1omiA1 ILE 1189 HB -0.01 0.14 0.10 -0.04 1.89 2.08 1omiA1 ILE 1189 HG12 -0.02 0.01 -0.04 -0.04 1.49 1.40 1omiA1 ILE 1189 HG13 -0.01 0.03 -0.04 -0.04 1.21 1.15 1omiA1 ILE 1189 HG23 -0.02 0.00 -0.11 -0.04 0.93 0.76 1omiA1 ILE 1189 HD13 -0.00 -0.01 -0.20 -0.04 0.88 0.63 1omiA1 ILE 1190 H -0.01 0.60 -0.00 -0.55 8.25 8.28 1omiA1 ILE 1190 HA -0.04 0.01 0.36 -0.75 4.18 3.75 1omiA1 ILE 1190 HB 0.01 0.06 0.11 -0.04 1.89 2.03 1omiA1 ILE 1190 HG12 -0.02 0.28 0.13 -0.04 1.49 1.85 1omiA1 ILE 1190 HG13 0.01 -0.02 -0.06 -0.04 1.21 1.10 1omiA1 ILE 1190 HG23 0.08 -0.01 -0.11 -0.04 0.93 0.85 1omiA1 ILE 1190 HD13 -0.13 -0.02 -0.04 -0.04 0.88 0.65 1omiA1 SER 1191 H -0.00 0.58 -0.35 -0.55 8.46 8.14 1omiA1 SER 1191 HA 0.01 0.01 0.44 -0.75 4.49 4.19 1omiA1 SER 1191 HB2 -0.01 0.13 0.18 -0.04 3.95 4.21 1omiA1 SER 1191 HB3 -0.00 -0.06 0.03 -0.04 3.93 3.85 1omiA1 LYS 1192 H -0.02 0.58 -0.06 -0.55 8.42 8.37 1omiA1 LYS 1192 HA -0.02 -0.01 0.40 -0.75 4.32 3.94 1omiA1 LYS 1192 HB2 -0.02 0.05 0.19 -0.04 1.87 2.05 1omiA1 LYS 1192 HB3 -0.02 0.15 0.29 -0.04 1.79 2.17 1omiA1 LYS 1192 HG2 -0.03 -0.01 -0.21 -0.04 1.46 1.17 1omiA1 LYS 1192 HG3 -0.02 -0.03 0.04 -0.04 1.46 1.41 1omiA1 LYS 1192 HD2 -0.03 -0.03 0.01 -0.04 1.69 1.60 1omiA1 LYS 1192 HD3 -0.02 -0.01 0.01 -0.04 1.68 1.62 1omiA1 LYS 1192 HE2 -0.06 -0.01 -0.01 -0.04 2.99 2.87 1omiA1 LYS 1192 HE3 0.05 0.01 -0.04 -0.04 2.99 2.97 1omiA1 LEU 1193 H -0.04 0.71 -0.20 -0.55 8.37 8.30 1omiA1 LEU 1193 HA -0.20 -0.01 0.33 -0.75 4.35 3.72 1omiA1 LEU 1193 HB2 -0.06 0.17 0.12 -0.04 1.64 1.83 1omiA1 LEU 1193 HB3 -0.11 -0.15 -0.03 -0.04 1.64 1.31 1omiA1 LEU 1193 HG -0.04 0.41 0.03 -0.04 1.64 2.00 1omiA1 LEU 1193 HD13 -0.06 -0.03 -0.13 -0.04 0.93 0.68 1omiA1 LEU 1193 HD23 -0.03 -0.02 -0.05 -0.04 0.89 0.75 1omiA1 LYS 1194 H -0.01 0.55 -0.13 -0.55 8.42 8.27 1omiA1 LYS 1194 HA 0.01 0.18 0.44 -0.75 4.32 4.19 1omiA1 LYS 1194 HB2 0.02 0.11 0.19 -0.04 1.87 2.15 1omiA1 LYS 1194 HB3 0.04 -0.04 0.06 -0.04 1.79 1.80 1omiA1 LYS 1194 HG2 0.13 -0.11 -0.06 -0.04 1.46 1.37 1omiA1 LYS 1194 HG3 0.07 0.39 0.12 -0.04 1.46 2.00 1omiA1 LYS 1194 HD2 0.05 -0.00 0.01 -0.04 1.69 1.70 1omiA1 LYS 1194 HD3 0.07 -0.02 0.02 -0.04 1.68 1.71 1omiA1 LYS 1194 HE2 0.23 -0.09 -0.05 -0.04 2.99 3.03 1omiA1 LYS 1194 HE3 0.13 0.01 -0.12 -0.04 2.99 2.96 1omiA1 GLN 1195 H -0.02 0.67 -0.11 -0.55 8.47 8.45 1omiA1 GLN 1195 HA -0.02 -0.03 0.41 -0.75 4.36 3.96 1omiA1 GLN 1195 HB2 -0.02 -0.04 0.12 -0.04 2.15 2.18 1omiA1 GLN 1195 HB3 -0.03 0.30 0.30 -0.04 2.02 2.54 1omiA1 GLN 1195 HG2 -0.02 -0.06 0.01 -0.04 2.40 2.29 1omiA1 GLN 1195 HG3 -0.02 0.01 -0.18 -0.04 2.39 2.16 1omiA1 GLN 1195 HE21 -0.01 -0.03 0.01 -0.04 6.97 6.90 1omiA1 GLN 1195 HE22 -0.01 -0.02 0.00 -0.04 7.69 7.62 1omiA1 GLU 1196 H -0.09 0.56 -0.02 -0.55 8.60 8.51 1omiA1 GLU 1196 HA -0.05 0.08 0.53 -0.75 4.29 4.09 1omiA1 GLU 1196 HB2 -0.28 -0.04 0.07 -0.04 2.09 1.80 1omiA1 GLU 1196 HB3 -0.12 -0.04 0.16 -0.04 1.99 1.94 1omiA1 GLU 1196 HG2 -0.03 -0.02 -0.02 -0.04 2.34 2.23 1omiA1 GLU 1196 HG3 -0.07 0.18 0.03 -0.04 2.34 2.43 1omiA1 LYS 1197 H -0.06 0.47 -0.78 -0.55 8.42 7.49 1omiA1 LYS 1197 HA -0.03 0.15 0.34 -0.75 4.32 4.02 1omiA1 LYS 1197 HB2 -0.04 0.16 0.09 -0.04 1.87 2.03 1omiA1 LYS 1197 HB3 -0.02 -0.08 0.18 -0.04 1.79 1.83 1omiA1 LYS 1197 HG2 -0.02 0.05 0.03 -0.04 1.46 1.48 1omiA1 LYS 1197 HG3 -0.03 0.05 -0.24 -0.04 1.46 1.20 1omiA1 LYS 1197 HD2 -0.01 -0.03 -0.02 -0.04 1.69 1.59 1omiA1 LYS 1197 HD3 -0.01 -0.03 0.02 -0.04 1.68 1.61 1omiA1 LYS 1197 HE2 -0.01 0.00 0.02 -0.04 2.99 2.96 1omiA1 LYS 1197 HE3 -0.01 0.01 0.01 -0.04 2.99 2.95 1omiA1 VAL 1198 H -0.17 0.56 -0.11 -0.55 8.24 7.97 1omiA1 VAL 1198 HA -0.13 0.02 0.53 -0.75 4.13 3.80 1omiA1 VAL 1198 HB -0.23 -0.08 0.09 -0.04 2.12 1.85 1omiA1 VAL 1198 HG13 -0.06 -0.01 -0.06 -0.04 0.97 0.81 1omiA1 VAL 1198 HG23 -0.96 0.01 -0.03 -0.04 0.95 -0.07 1omiA1 ILE 1199 H -0.05 0.16 -0.16 -0.55 8.25 7.65 1omiA1 ILE 1199 HA 0.05 0.28 1.02 -0.75 4.18 4.77 1omiA1 ILE 1199 HB 0.09 -0.07 -0.00 -0.04 1.89 1.87 1omiA1 ILE 1199 HG12 -0.06 -0.11 -0.18 -0.04 1.49 1.10 1omiA1 ILE 1199 HG13 0.06 0.03 -0.32 -0.04 1.21 0.95 1omiA1 ILE 1199 HG23 -0.11 -0.02 -0.20 -0.04 0.93 0.55 1omiA1 ILE 1199 HD13 -0.19 0.02 -0.06 -0.04 0.88 0.61 1omiA1 VAL 1200 H 0.27 0.22 0.23 -0.55 8.24 8.41 1omiA1 VAL 1200 HA 0.16 0.08 0.54 -0.75 4.13 4.15 1omiA1 VAL 1200 HB 0.05 -0.01 0.03 -0.04 2.12 2.14 1omiA1 VAL 1200 HG13 0.04 0.03 -0.24 -0.04 0.97 0.76 1omiA1 VAL 1200 HG23 0.07 0.01 -0.11 -0.04 0.95 0.88 1omiA1 TYR 1201 H 0.23 0.21 0.11 -0.55 8.29 8.29 1omiA1 TYR 1201 HA -0.06 0.25 0.91 -0.75 4.56 4.91 1omiA1 TYR 1201 HB2 -0.04 -0.02 0.01 -0.04 3.06 2.97 1omiA1 TYR 1201 HB3 -0.06 -0.00 0.15 -0.04 2.98 3.02 1omiA1 TYR 1201 HD2 -1.19 -0.01 -0.16 -0.04 7.15 5.75 1omiA1 TYR 1201 HE2 -0.46 0.01 -0.14 -0.04 6.85 6.21 1omiA1 LYS 1202 H -0.20 0.88 0.23 -0.55 8.42 8.78 1omiA1 LYS 1202 HA -0.10 0.02 0.72 -0.75 4.32 4.20 1omiA1 LYS 1202 HB2 -0.11 0.07 -0.23 -0.04 1.87 1.56 1omiA1 LYS 1202 HB3 -0.25 0.05 -0.08 -0.04 1.79 1.46 1omiA1 LYS 1202 HG2 -0.16 0.01 -0.27 -0.04 1.46 0.99 1omiA1 LYS 1202 HG3 -0.10 -0.06 -0.01 -0.04 1.46 1.25 1omiA1 LYS 1202 HD2 -0.16 -0.01 -0.06 -0.04 1.69 1.41 1omiA1 LYS 1202 HD3 -0.14 0.01 -0.05 -0.04 1.68 1.46 1omiA1 LYS 1202 HE2 -0.56 0.00 -0.13 -0.04 2.99 2.26 1omiA1 LYS 1202 HE3 -0.57 -0.02 -0.11 -0.04 2.99 2.26 1omiA1 ASN 1203 H -0.09 0.14 0.13 -0.55 8.53 8.16 1omiA1 ASN 1203 HA -0.06 0.03 0.32 -0.75 4.76 4.29 1omiA1 ASN 1203 HB2 0.06 0.29 0.20 -0.04 2.88 3.38 1omiA1 ASN 1203 HB3 -0.01 -0.00 0.18 -0.04 2.79 2.92 1omiA1 ASN 1203 HD21 -0.05 -0.00 -0.11 -0.04 7.03 6.83 1omiA1 ASN 1203 HD22 0.06 0.07 -0.14 -0.04 7.74 7.69 1omiA1 SER 1204 H -0.24 0.04 -0.07 -0.55 8.46 7.64 1omiA1 SER 1204 HA -0.17 -0.01 0.25 -0.75 4.49 3.81 1omiA1 SER 1204 HB2 -0.07 0.27 0.04 -0.04 3.95 4.15 1omiA1 SER 1204 HB3 -0.04 -0.05 0.23 -0.04 3.93 4.03 1omiA1 CYS 1205 H -0.67 0.07 -0.52 -0.55 8.50 6.83 1omiA1 CYS 1205 HA -0.30 0.10 0.64 -0.75 4.58 4.28 1omiA1 CYS 1205 HB2 -0.15 0.11 -0.14 -0.04 2.97 2.75 1omiA1 CYS 1205 HB3 -0.31 0.01 -0.03 -0.04 2.97 2.59 1omiA1 PHE 1206 H -0.02 0.20 0.22 -0.55 8.34 8.19 1omiA1 PHE 1206 HA 0.07 0.26 0.89 -0.75 4.62 5.09 1omiA1 PHE 1206 HB2 0.00 -0.01 0.17 -0.04 3.15 3.26 1omiA1 PHE 1206 HB3 0.03 0.02 -0.07 -0.04 3.06 3.01 1omiA1 PHE 1206 HD2 0.14 0.04 -0.11 -0.04 7.28 7.31 1omiA1 PHE 1206 HE2 0.10 0.01 -0.12 -0.04 7.38 7.33 1omiA1 PHE 1206 HZ -0.03 -0.00 -0.09 -0.04 7.32 7.15 1omiA1 TYR 1207 H 0.41 0.60 0.35 -0.55 8.29 9.10 1omiA1 TYR 1207 HA 0.06 0.31 0.78 -0.75 4.56 4.95 1omiA1 TYR 1207 HB2 0.03 -0.02 0.04 -0.04 3.06 3.08 1omiA1 TYR 1207 HB3 0.02 0.11 -0.26 -0.04 2.98 2.81 1omiA1 TYR 1207 HD2 -0.02 -0.01 -0.36 -0.04 7.15 6.71 1omiA1 TYR 1207 HE2 -0.07 0.24 -0.08 -0.04 6.85 6.90 1omiA1 VAL 1208 H 0.06 0.50 0.20 -0.55 8.24 8.45 1omiA1 VAL 1208 HA 0.04 0.13 0.80 -0.75 4.13 4.34 1omiA1 VAL 1208 HB 0.01 0.02 0.16 -0.04 2.12 2.27 1omiA1 VAL 1208 HG13 -0.01 -0.01 -0.22 -0.04 0.97 0.69 1omiA1 VAL 1208 HG23 -0.03 0.01 -0.07 -0.04 0.95 0.82 1omiA1 GLN 1209 H 0.02 0.93 0.42 -0.55 8.47 9.29 1omiA1 GLN 1209 HA 0.03 0.11 0.93 -0.75 4.36 4.68 1omiA1 GLN 1209 HB2 0.01 0.29 0.02 -0.04 2.15 2.43 1omiA1 GLN 1209 HB3 0.01 -0.06 0.13 -0.04 2.02 2.05 1omiA1 GLN 1209 HG2 0.06 0.11 -0.19 -0.04 2.40 2.33 1omiA1 GLN 1209 HG3 0.07 0.03 -0.33 -0.04 2.39 2.12 1omiA1 GLN 1209 HE21 -0.01 -0.07 -0.02 -0.04 6.97 6.83 1omiA1 GLN 1209 HE22 0.00 0.03 -0.00 -0.04 7.69 7.68 1omiA1 ASN 1210 H 0.01 0.25 0.10 -0.55 8.53 8.34 1omiA1 ASN 1210 HA 0.02 0.17 0.87 -0.75 4.76 5.07 1omiA1 ASN 1210 HB2 -0.02 0.30 -0.04 -0.04 2.88 3.07 1omiA1 ASN 1210 HB3 -0.01 -0.09 0.28 -0.04 2.79 2.92 1omiA1 ASN 1210 HD21 0.16 0.01 -0.00 -0.04 7.03 7.15 1omiA1 ASN 1210 HD22 -0.03 0.11 -0.01 -0.04 7.74 7.77 1omiA1 LEU 1211 H 0.01 0.32 -0.05 -0.55 8.37 8.10 1omiA1 LEU 1211 HA -0.00 0.09 0.44 -0.75 4.35 4.13 1omiA1 LEU 1211 HB2 -0.02 0.08 0.02 -0.04 1.64 1.68 1omiA1 LEU 1211 HB3 -0.01 0.04 0.03 -0.04 1.64 1.65 1omiA1 LEU 1211 HG -0.04 -0.07 -0.15 -0.04 1.64 1.34 1omiA1 LEU 1211 HD13 -0.15 -0.00 0.01 -0.04 0.93 0.75 1omiA1 LEU 1211 HD23 -0.01 0.04 -0.09 -0.04 0.89 0.78 1omiA1 ASP 1212 H 0.03 0.13 -0.19 -0.55 8.40 7.82 1omiA1 ASP 1212 HA 0.02 0.12 0.44 -0.75 4.63 4.45 1omiA1 ASP 1212 HB2 0.04 0.02 0.01 -0.04 2.71 2.74 1omiA1 ASP 1212 HB3 0.01 0.05 0.00 -0.04 2.70 2.72 1omiA1 TYR 1213 H 0.17 0.19 -0.39 -0.55 8.29 7.71 1omiA1 TYR 1213 HA 0.03 0.09 0.41 -0.75 4.56 4.33 1omiA1 TYR 1213 HB2 0.05 0.01 0.10 -0.04 3.06 3.17 1omiA1 TYR 1213 HB3 0.04 0.15 0.13 -0.04 2.98 3.26 1omiA1 TYR 1213 HD2 0.10 0.01 -0.13 -0.04 7.15 7.09 1omiA1 TYR 1213 HE2 0.04 -0.00 -0.04 -0.04 6.85 6.80 1omiA1 LEU 1214 H 0.16 0.27 -0.19 -0.55 8.37 8.07 1omiA1 LEU 1214 HA 0.12 0.03 0.36 -0.75 4.35 4.11 1omiA1 LEU 1214 HB2 -0.02 0.15 0.11 -0.04 1.64 1.84 1omiA1 LEU 1214 HB3 -0.02 0.07 -0.01 -0.04 1.64 1.64 1omiA1 LEU 1214 HG 0.08 0.10 0.07 -0.04 1.64 1.84 1omiA1 LEU 1214 HD13 -0.06 -0.00 -0.13 -0.04 0.93 0.70 1omiA1 LEU 1214 HD23 0.13 -0.02 -0.05 -0.04 0.89 0.91 1omiA1 LYS 1215 H 0.01 0.49 -0.18 -0.55 8.42 8.18 1omiA1 LYS 1215 HA 0.03 0.05 0.28 -0.75 4.32 3.92 1omiA1 LYS 1215 HB2 0.02 0.03 0.08 -0.04 1.87 1.95 1omiA1 LYS 1215 HB3 0.07 -0.04 -0.01 -0.04 1.79 1.77 1omiA1 LYS 1215 HG2 0.14 -0.03 -0.01 -0.04 1.46 1.51 1omiA1 LYS 1215 HG3 -0.01 0.09 0.03 -0.04 1.46 1.53 1omiA1 LYS 1215 HD2 0.01 0.02 -0.12 -0.04 1.69 1.56 1omiA1 LYS 1215 HD3 0.02 -0.07 -0.14 -0.04 1.68 1.46 1omiA1 LYS 1215 HE2 0.31 -0.00 -0.06 -0.04 2.99 3.20 1omiA1 LYS 1215 HE3 0.01 0.00 -0.07 -0.04 2.99 2.90 1omiA1 ARG 1216 H -0.10 0.29 -0.67 -0.55 8.46 7.43 1omiA1 ARG 1216 HA -0.20 0.00 0.39 -0.75 4.34 3.78 1omiA1 ARG 1216 HB2 -0.24 0.16 0.16 -0.04 1.90 1.94 1omiA1 ARG 1216 HB3 -0.69 0.12 0.14 -0.04 1.80 1.33 1omiA1 ARG 1216 HG2 -0.54 -0.03 0.01 -0.04 1.67 1.07 1omiA1 ARG 1216 HG3 -0.28 -0.04 0.02 -0.04 1.67 1.32 1omiA1 ARG 1216 HD2 -1.57 0.00 -0.08 -0.04 3.22 1.53 1omiA1 ARG 1216 HD3 -0.38 -0.04 -0.02 -0.04 3.22 2.73 1omiA1 TYR 1217 H -0.14 0.41 -0.12 -0.55 8.29 7.89 1omiA1 TYR 1217 HA -0.12 0.15 0.81 -0.75 4.56 4.65 1omiA1 TYR 1217 HB2 -0.20 0.04 0.06 -0.04 3.06 2.93 1omiA1 TYR 1217 HB3 -0.13 -0.05 0.09 -0.04 2.98 2.85 1omiA1 TYR 1217 HD2 -0.61 0.06 -0.01 -0.04 7.15 6.55 1omiA1 TYR 1217 HE2 -0.57 -0.02 -0.02 -0.04 6.85 6.19 1omiA1 ALA 1218 H -0.01 0.31 -0.52 -0.55 8.40 7.63 1omiA1 ALA 1218 HA 0.02 0.06 0.66 -0.75 4.34 4.34 1omiA1 ALA 1218 HB3 0.03 0.02 -0.07 -0.04 1.41 1.35 1omiA1 PRO 1219 HA 0.04 0.20 0.46 -0.51 4.44 4.63 1omiA1 PRO 1219 HB2 0.00 -0.09 0.09 -0.04 2.28 2.24 1omiA1 PRO 1219 HB3 -0.01 0.07 0.08 -0.04 2.02 2.12 1omiA1 PRO 1219 HG2 -0.04 0.02 0.04 -0.04 2.03 2.01 1omiA1 PRO 1219 HG3 -0.07 0.37 0.04 -0.04 2.03 2.33 1omiA1 PRO 1219 HD2 -0.00 -0.04 0.01 -0.04 3.68 3.60 1omiA1 PRO 1219 HD3 -0.01 0.16 -0.66 -0.04 3.65 3.09 1omiA1 LYS 1220 H 0.03 0.20 0.00 -0.55 8.42 8.10 1omiA1 LYS 1220 HA 0.09 0.08 0.43 -0.75 4.32 4.16 1omiA1 LYS 1220 HB2 0.03 0.01 0.14 -0.04 1.87 2.01 1omiA1 LYS 1220 HB3 0.04 0.13 0.12 -0.04 1.79 2.04 1omiA1 LYS 1220 HG2 0.06 0.05 0.03 -0.04 1.46 1.56 1omiA1 LYS 1220 HG3 0.10 -0.02 0.04 -0.04 1.46 1.54 1omiA1 LYS 1220 HD2 0.08 -0.04 0.08 -0.04 1.69 1.78 1omiA1 LYS 1220 HD3 0.05 0.01 0.02 -0.04 1.68 1.71 1omiA1 LYS 1220 HE2 0.06 0.02 -0.01 -0.04 2.99 3.02 1omiA1 LYS 1220 HE3 0.09 0.00 -0.01 -0.04 2.99 3.03 1omiA1 LEU 1221 H 0.08 0.12 -0.46 -0.55 8.37 7.57 1omiA1 LEU 1221 HA 0.18 0.03 0.33 -0.75 4.35 4.14 1omiA1 LEU 1221 HB2 0.04 -0.04 -0.01 -0.04 1.64 1.59 1omiA1 LEU 1221 HB3 0.15 0.14 -0.10 -0.04 1.64 1.79 1omiA1 LEU 1221 HG -0.14 -0.01 -0.07 -0.04 1.64 1.38 1omiA1 LEU 1221 HD13 0.12 -0.01 -0.05 -0.04 0.93 0.96 1omiA1 LEU 1221 HD23 -0.19 -0.01 0.00 -0.04 0.89 0.65 1omiA1 ASP 1222 H 0.19 0.43 -0.22 -0.55 8.40 8.26 1omiA1 ASP 1222 HA 0.49 0.03 0.41 -0.75 4.63 4.81 1omiA1 ASP 1222 HB2 0.19 0.16 0.16 -0.04 2.71 3.18 1omiA1 ASP 1222 HB3 0.20 0.09 0.19 -0.04 2.70 3.14 1omiA1 GLU 1223 H 0.18 0.60 -0.02 -0.55 8.60 8.82 1omiA1 GLU 1223 HA 0.02 0.01 0.36 -0.75 4.29 3.94 1omiA1 GLU 1223 HB2 0.06 0.02 0.10 -0.04 2.09 2.23 1omiA1 GLU 1223 HB3 0.15 0.12 0.22 -0.04 1.99 2.44 1omiA1 GLU 1223 HG2 0.10 -0.01 -0.28 -0.04 2.34 2.12 1omiA1 GLU 1223 HG3 0.04 -0.02 -0.01 -0.04 2.34 2.31 1omiA1 TRP 1224 H 0.37 0.72 -0.10 -0.55 7.97 8.42 1omiA1 TRP 1224 HA 0.07 -0.03 0.29 -0.75 4.62 4.20 1omiA1 TRP 1224 HB2 0.07 0.02 0.09 -0.04 3.23 3.37 1omiA1 TRP 1224 HB3 0.14 0.12 0.12 -0.04 3.23 3.57 1omiA1 TRP 1224 HD1 0.08 -0.03 -0.22 -0.04 7.22 7.00 1omiA1 TRP 1224 HE1 0.12 0.16 0.04 -0.04 10.20 10.48 1omiA1 TRP 1224 HE3 0.22 0.14 -0.14 -0.04 7.59 7.78 1omiA1 TRP 1224 HZ2 0.04 -0.00 -0.06 -0.04 7.44 7.38 1omiA1 TRP 1224 HZ3 -0.35 0.00 -0.07 -0.04 7.13 6.67 1omiA1 TRP 1224 HH2 -0.15 0.01 -0.05 -0.04 7.19 6.96 1omiA1 PHE 1225 H 0.65 0.51 -0.39 -0.55 8.34 8.56 1omiA1 PHE 1225 HA -0.25 -0.02 0.38 -0.75 4.62 3.98 1omiA1 PHE 1225 HB2 0.61 0.18 0.17 -0.04 3.15 4.07 1omiA1 PHE 1225 HB3 0.66 0.04 0.00 -0.04 3.06 3.72 1omiA1 PHE 1225 HD2 0.42 0.01 -0.08 -0.04 7.28 7.59 1omiA1 PHE 1225 HE2 0.27 -0.05 -0.04 -0.04 7.38 7.52 1omiA1 PHE 1225 HZ 0.26 0.02 -0.07 -0.04 7.32 7.49 1omiA1 TYR 1226 H 0.11 0.63 -0.08 -0.55 8.29 8.40 1omiA1 TYR 1226 HA -0.58 -0.02 0.33 -0.75 4.56 3.54 1omiA1 TYR 1226 HB2 -2.12 -0.04 0.07 -0.04 3.06 0.92 1omiA1 TYR 1226 HB3 -0.55 0.13 0.22 -0.04 2.98 2.73 1omiA1 TYR 1226 HD2 -1.24 0.02 -0.05 -0.04 7.15 5.84 1omiA1 TYR 1226 HE2 -0.27 -0.02 -0.03 -0.04 6.85 6.49 1omiA1 LEU 1227 H -0.18 0.60 -0.18 -0.55 8.37 8.07 1omiA1 LEU 1227 HA -0.44 0.08 0.62 -0.75 4.35 3.85 1omiA1 LEU 1227 HB2 -0.15 0.05 0.02 -0.04 1.64 1.52 1omiA1 LEU 1227 HB3 -0.16 -0.06 0.01 -0.04 1.64 1.39 1omiA1 LEU 1227 HG 0.08 0.04 -0.07 -0.04 1.64 1.65 1omiA1 LEU 1227 HD13 0.02 -0.03 -0.06 -0.04 0.93 0.82 1omiA1 LEU 1227 HD23 -0.15 -0.00 -0.04 -0.04 0.89 0.65 1omiA1 ALA 1228 H -0.57 0.45 -0.12 -0.55 8.40 7.63 1omiA1 ALA 1228 HA -0.32 0.15 0.98 -0.75 4.34 4.40 1omiA1 ALA 1228 HB3 -0.91 -0.01 0.06 -0.04 1.41 0.51 1omiA1 CYS 1229 H -0.33 0.48 -0.12 -0.55 8.50 7.99 1omiA1 CYS 1229 HA -0.13 0.08 0.66 -0.75 4.58 4.44 1omiA1 CYS 1229 HB2 -0.20 0.09 0.14 -0.04 2.97 2.96 1omiA1 CYS 1229 HB3 0.01 -0.15 0.19 -0.04 2.97 2.98 1omiA1 PRO 1230 HA -0.08 0.12 0.42 -0.51 4.44 4.39 1omiA1 PRO 1230 HB2 -0.08 -0.07 0.05 -0.04 2.28 2.14 1omiA1 PRO 1230 HB3 -0.17 0.02 0.09 -0.04 2.02 1.92 1omiA1 PRO 1230 HG2 -0.18 -0.01 0.02 -0.04 2.03 1.81 1omiA1 PRO 1230 HG3 -0.35 0.30 0.09 -0.04 2.03 2.02 1omiA1 PRO 1230 HD2 -0.11 0.04 -0.04 -0.04 3.68 3.52 1omiA1 PRO 1230 HD3 -0.22 0.11 -0.42 -0.04 3.65 3.08 1omiA1 ALA 1231 H 0.00 0.09 -0.23 -0.55 8.40 7.71 1omiA1 ALA 1231 HA 0.04 0.05 0.39 -0.75 4.34 4.07 1omiA1 ALA 1231 HB3 0.02 -0.01 0.08 -0.04 1.41 1.46 1omiA1 THR 1232 H 0.07 0.06 -0.02 -0.55 8.28 7.84 1omiA1 THR 1232 HA 0.03 0.05 0.35 -0.75 4.39 4.06 1omiA1 THR 1232 HB 0.31 0.05 0.13 -0.04 4.32 4.76 1omiA1 THR 1232 HG23 0.16 0.06 -0.25 -0.04 1.22 1.15 1omiA1 TRP 1233 H 0.25 0.47 -0.24 -0.55 7.97 7.91 1omiA1 TRP 1233 HA -0.84 -0.03 0.26 -0.75 4.62 3.27 1omiA1 TRP 1233 HB2 0.05 0.08 -0.19 -0.04 3.23 3.13 1omiA1 TRP 1233 HB3 -0.00 0.10 0.06 -0.04 3.23 3.35 1omiA1 TRP 1233 HD1 0.07 -0.02 -0.10 -0.04 7.22 7.13 1omiA1 TRP 1233 HE1 0.25 -0.04 -0.05 -0.04 10.20 10.31 1omiA1 TRP 1233 HE3 0.14 0.11 -0.12 -0.04 7.59 7.68 1omiA1 TRP 1233 HZ2 -0.02 -0.02 -0.06 -0.04 7.44 7.29 1omiA1 TRP 1233 HZ3 0.10 -0.00 -0.02 -0.04 7.13 7.17 1omiA1 TRP 1233 HH2 -0.08 -0.03 -0.03 -0.04 7.19 7.02 1omiA1 GLY 1234 H 0.27 0.65 -0.00 -0.55 8.43 8.80 1omiA1 GLY 1234 HA2 -0.02 -0.08 0.45 -0.51 4.01 3.85 1omiA1 GLY 1234 HA3 0.14 0.02 0.38 -0.51 4.01 4.04 1omiA1 LYS 1235 H -0.07 0.53 -0.24 -0.55 8.42 8.09 1omiA1 LYS 1235 HA -0.05 -0.02 0.38 -0.75 4.32 3.87 1omiA1 LYS 1235 HB2 -0.07 0.24 0.14 -0.04 1.87 2.14 1omiA1 LYS 1235 HB3 -0.04 -0.09 0.21 -0.04 1.79 1.84 1omiA1 LYS 1235 HG2 -0.01 -0.09 0.01 -0.04 1.46 1.33 1omiA1 LYS 1235 HG3 -0.01 0.22 -0.06 -0.04 1.46 1.57 1omiA1 LYS 1235 HD2 -0.00 -0.04 0.03 -0.04 1.69 1.64 1omiA1 LYS 1235 HD3 0.01 -0.11 -0.04 -0.04 1.68 1.49 1omiA1 LYS 1235 HE2 0.01 -0.10 -0.04 -0.04 2.99 2.82 1omiA1 LYS 1235 HE3 -0.01 0.15 0.07 -0.04 2.99 3.16 1omiA1 LEU 1236 H -0.28 -0.02 -0.82 -0.55 8.37 6.69 1omiA1 LEU 1236 HA -0.11 0.05 0.64 -0.75 4.35 4.18 1omiA1 LEU 1236 HB2 -0.26 0.11 -0.08 -0.04 1.64 1.37 1omiA1 LEU 1236 HB3 -0.08 -0.15 -0.00 -0.04 1.64 1.37 1omiA1 LEU 1236 HG -0.07 0.11 -0.33 -0.04 1.64 1.31 1omiA1 LEU 1236 HD13 0.13 -0.02 -0.17 -0.04 0.93 0.83 1omiA1 LEU 1236 HD23 -0.03 0.02 0.09 -0.04 0.89 0.93 1omiA1 ASN 1237 H -0.44 0.14 0.06 -0.55 8.53 7.74 1omiA1 ASN 1237 HA -0.28 0.19 0.76 -0.75 4.76 4.68 1omiA1 ASN 1237 HB2 -1.55 0.02 0.03 -0.04 2.88 1.33 1omiA1 ASN 1237 HB3 -0.66 -0.05 0.04 -0.04 2.79 2.08 1omiA1 ASN 1237 HD21 -0.92 -0.08 -0.10 -0.04 7.03 5.90 1omiA1 ASN 1237 HD22 -1.37 0.72 0.08 -0.04 7.74 7.13