============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 24 rings ring int. center anis. iso. PHE 16 1.000 78.578 42.494 7.990 -99.200 -91.000 HIS 20 0.900 70.629 43.221 15.886 -99.200 -91.000 TRP 21 1.040 71.653 51.995 16.923 -99.200 -91.000 TRP6 21 1.020 73.580 51.370 18.135 -99.200 -91.000 HIS 30 0.900 73.259 43.522 20.379 -99.200 -91.000 HIS 36 0.900 90.245 40.963 5.292 -99.200 -91.000 PHE 40 1.000 93.778 39.641 14.065 -99.200 -91.000 TYR 45 0.840 78.480 43.734 22.272 -99.200 -91.000 HIS 46 0.900 81.056 48.873 18.397 -99.200 -91.000 TYR 69 0.840 88.785 29.926 14.208 -99.200 -91.000 PHE 73 1.000 82.879 32.692 12.774 -99.200 -91.000 HIS 87 0.900 88.057 28.015 22.676 -99.200 -91.000 TYR 90 0.840 92.981 39.299 27.014 -99.200 -91.000 PHE 95 1.000 77.799 32.484 12.924 -99.200 -91.000 TYR 103 0.840 67.574 29.945 4.234 -99.200 -91.000 PHE 105 1.000 73.453 30.682 10.259 -99.200 -91.000 PHE 118 1.000 80.607 42.309 28.251 -99.200 -91.000 TRP 120 1.040 80.398 39.948 24.009 -99.200 -91.000 TRP6 120 1.020 81.004 39.718 21.746 -99.200 -91.000 PHE 124 1.000 76.050 37.873 12.795 -99.200 -91.000 PHE 134 1.000 83.586 41.330 5.921 -99.200 -91.000 HIS 140 0.900 87.253 35.833 -5.582 -99.200 -91.000 TYR 141 0.840 88.645 41.123 -3.643 -99.200 -91.000 PHE 145 1.000 90.648 33.186 -6.968 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gidA1 SER 60 HA 0.00 0.01 0.17 -0.75 4.49 3.91 2gidA1 SER 60 HB2 0.00 0.05 0.00 -0.04 3.95 3.96 2gidA1 SER 60 HB3 0.00 0.02 0.05 -0.04 3.93 3.96 2gidA1 LEU 61 H 0.00 0.08 0.17 -0.55 8.37 8.07 2gidA1 LEU 61 HA 0.00 0.25 0.87 -0.75 4.35 4.71 2gidA1 LEU 61 HB2 0.00 -0.03 0.05 -0.04 1.64 1.63 2gidA1 LEU 61 HB3 0.00 0.05 0.06 -0.04 1.64 1.72 2gidA1 LEU 61 HG 0.00 0.01 -0.01 -0.04 1.64 1.60 2gidA1 LEU 61 HD13 0.00 0.04 -0.08 -0.04 0.93 0.86 2gidA1 LEU 61 HD23 0.00 -0.04 -0.10 -0.04 0.89 0.71 2gidA1 ALA 62 H 0.00 0.05 0.14 -0.55 8.40 8.04 2gidA1 ALA 62 HA 0.00 0.17 0.44 -0.75 4.34 4.19 2gidA1 ALA 62 HB3 0.00 0.02 0.09 -0.04 1.41 1.48 2gidA1 GLN 63 H 0.00 0.17 -0.06 -0.55 8.47 8.04 2gidA1 GLN 63 HA 0.00 0.05 0.42 -0.75 4.36 4.08 2gidA1 GLN 63 HB2 0.00 0.02 0.07 -0.04 2.15 2.20 2gidA1 GLN 63 HB3 0.00 0.02 0.07 -0.04 2.02 2.08 2gidA1 GLN 63 HG2 0.00 0.05 -0.03 -0.04 2.40 2.38 2gidA1 GLN 63 HG3 0.00 -0.10 -0.15 -0.04 2.39 2.10 2gidA1 GLN 63 HE21 0.00 0.01 -0.18 -0.04 6.97 6.77 2gidA1 GLN 63 HE22 0.00 0.06 -0.32 -0.04 7.69 7.40 2gidA1 GLN 64 H 0.00 0.04 -1.20 -0.55 8.47 6.77 2gidA1 GLN 64 HA 0.01 0.04 0.41 -0.75 4.36 4.06 2gidA1 GLN 64 HB2 0.00 0.08 -0.03 -0.04 2.15 2.16 2gidA1 GLN 64 HB3 0.00 0.29 0.14 -0.04 2.02 2.41 2gidA1 GLN 64 HG2 0.01 -0.00 0.12 -0.04 2.40 2.48 2gidA1 GLN 64 HG3 0.01 -0.03 0.03 -0.04 2.39 2.35 2gidA1 GLN 64 HE21 0.00 -0.02 0.03 -0.04 6.97 6.94 2gidA1 GLN 64 HE22 0.01 -0.01 0.02 -0.04 7.69 7.67 2gidA1 ARG 65 H 0.01 0.24 -0.46 -0.55 8.46 7.69 2gidA1 ARG 65 HA 0.01 0.15 0.60 -0.75 4.34 4.35 2gidA1 ARG 65 HB2 0.00 0.04 0.04 -0.04 1.90 1.94 2gidA1 ARG 65 HB3 0.00 -0.02 -0.01 -0.04 1.80 1.73 2gidA1 ARG 65 HG2 0.00 -0.04 0.06 -0.04 1.67 1.65 2gidA1 ARG 65 HG3 0.00 0.33 -0.59 -0.04 1.67 1.37 2gidA1 ARG 65 HD2 0.00 0.06 0.03 -0.04 3.22 3.27 2gidA1 ARG 65 HD3 0.00 -0.07 -0.01 -0.04 3.22 3.11 2gidA1 ALA 66 H 0.00 0.25 0.14 -0.55 8.40 8.24 2gidA1 ALA 66 HA 0.00 0.12 0.46 -0.75 4.34 4.17 2gidA1 ALA 66 HB3 0.00 0.02 0.10 -0.04 1.41 1.50 2gidA1 ARG 67 H 0.01 0.01 -0.19 -0.55 8.46 7.73 2gidA1 ARG 67 HA 0.01 0.13 0.51 -0.75 4.34 4.24 2gidA1 ARG 67 HB2 0.01 0.00 0.11 -0.04 1.90 1.98 2gidA1 ARG 67 HB3 0.01 -0.06 0.15 -0.04 1.80 1.86 2gidA1 ARG 67 HG2 0.01 0.05 -0.26 -0.04 1.67 1.43 2gidA1 ARG 67 HG3 0.01 0.02 -0.01 -0.04 1.67 1.64 2gidA1 ARG 67 HD2 0.01 0.00 -0.06 -0.04 3.22 3.13 2gidA1 ARG 67 HD3 0.01 -0.03 -0.04 -0.04 3.22 3.11 2gidA1 ARG 68 H 0.01 -0.07 -0.23 -0.55 8.46 7.61 2gidA1 ARG 68 HA 0.01 0.07 0.20 -0.75 4.34 3.86 2gidA1 ARG 68 HB2 0.01 -0.03 -0.12 -0.04 1.90 1.72 2gidA1 ARG 68 HB3 0.01 0.02 -0.00 -0.04 1.80 1.79 2gidA1 ARG 68 HG2 0.01 0.02 -0.12 -0.04 1.67 1.54 2gidA1 ARG 68 HG3 0.01 -0.02 -0.07 -0.04 1.67 1.55 2gidA1 ARG 68 HD2 0.01 -0.02 -0.06 -0.04 3.22 3.10 2gidA1 ARG 68 HD3 0.01 0.08 -0.43 -0.04 3.22 2.84 2gidA1 ALA 69 H 0.01 0.62 -0.27 -0.55 8.40 8.22 2gidA1 ALA 69 HA -0.00 -0.00 0.31 -0.75 4.34 3.89 2gidA1 ALA 69 HB3 0.00 0.01 0.04 -0.04 1.41 1.41 2gidA1 GLN 70 H 0.01 0.27 -0.72 -0.55 8.47 7.48 2gidA1 GLN 70 HA 0.01 0.04 0.60 -0.75 4.36 4.26 2gidA1 GLN 70 HB2 0.01 0.12 0.24 -0.04 2.15 2.47 2gidA1 GLN 70 HB3 0.01 -0.10 0.16 -0.04 2.02 2.05 2gidA1 GLN 70 HG2 0.01 -0.05 -0.01 -0.04 2.40 2.31 2gidA1 GLN 70 HG3 0.01 0.04 -0.02 -0.04 2.39 2.37 2gidA1 GLN 70 HE21 0.01 -0.14 -0.00 -0.04 6.97 6.79 2gidA1 GLN 70 HE22 0.01 0.32 0.11 -0.04 7.69 8.08 2gidA1 LEU 71 H 0.02 0.61 -0.13 -0.55 8.37 8.32 2gidA1 LEU 71 HA 0.03 0.03 0.62 -0.75 4.35 4.28 2gidA1 LEU 71 HB2 0.02 0.14 -0.04 -0.04 1.64 1.72 2gidA1 LEU 71 HB3 0.03 0.02 -0.06 -0.04 1.64 1.59 2gidA1 LEU 71 HG 0.02 -0.10 -0.03 -0.04 1.64 1.49 2gidA1 LEU 71 HD13 0.01 0.14 -0.33 -0.04 0.93 0.71 2gidA1 LEU 71 HD23 0.02 -0.02 -0.05 -0.04 0.89 0.79 2gidA1 PRO 72 HA 0.08 0.08 0.60 -0.51 4.44 4.68 2gidA1 PRO 72 HB2 0.10 -0.04 0.03 -0.04 2.28 2.33 2gidA1 PRO 72 HB3 0.11 0.35 0.26 -0.04 2.02 2.71 2gidA1 PRO 72 HG2 0.06 -0.03 0.03 -0.04 2.03 2.05 2gidA1 PRO 72 HG3 0.06 -0.01 0.04 -0.04 2.03 2.08 2gidA1 PRO 72 HD2 0.05 0.05 0.14 -0.04 3.68 3.88 2gidA1 PRO 72 HD3 0.04 0.10 0.16 -0.04 3.65 3.90 2gidA1 PRO 73 HA 0.11 0.05 0.48 -0.51 4.44 4.56 2gidA1 PRO 73 HB2 0.11 -0.06 0.09 -0.04 2.28 2.38 2gidA1 PRO 73 HB3 0.02 0.02 0.12 -0.04 2.02 2.13 2gidA1 PRO 73 HG2 -0.14 -0.02 0.10 -0.04 2.03 1.93 2gidA1 PRO 73 HG3 -0.05 0.09 0.12 -0.04 2.03 2.15 2gidA1 PRO 73 HD2 0.12 0.03 0.26 -0.04 3.68 4.05 2gidA1 PRO 73 HD3 0.04 0.17 0.30 -0.04 3.65 4.11 2gidA1 ALA 74 H 0.22 0.16 0.22 -0.55 8.40 8.46 2gidA1 ALA 74 HA 0.27 0.14 0.52 -0.75 4.34 4.52 2gidA1 ALA 74 HB3 0.02 -0.01 -0.01 -0.04 1.41 1.38 2gidA1 PHE 75 H -0.13 0.54 0.31 -0.55 8.34 8.50 2gidA1 PHE 75 HA -0.04 0.00 0.40 -0.75 4.62 4.23 2gidA1 PHE 75 HB2 -0.02 -0.04 0.15 -0.04 3.15 3.19 2gidA1 PHE 75 HB3 0.05 0.22 0.01 -0.04 3.06 3.30 2gidA1 PHE 75 HD2 -0.29 -0.00 -0.21 -0.04 7.28 6.73 2gidA1 PHE 75 HE2 -0.30 -0.02 -0.06 -0.04 7.38 6.96 2gidA1 PHE 75 HZ 0.08 0.01 -0.00 -0.04 7.32 7.37 2gidA1 ASP 76 H -0.08 0.19 0.16 -0.55 8.40 8.12 2gidA1 ASP 76 HA -0.54 0.29 1.28 -0.75 4.63 4.91 2gidA1 ASP 76 HB2 -0.25 -0.04 -0.01 -0.04 2.71 2.36 2gidA1 ASP 76 HB3 -0.35 0.03 -0.13 -0.04 2.70 2.21 2gidA1 VAL 77 H -0.50 0.72 0.37 -0.55 8.24 8.28 2gidA1 VAL 77 HA -0.35 0.07 0.76 -0.75 4.13 3.85 2gidA1 VAL 77 HB -0.44 -0.02 0.23 -0.04 2.12 1.85 2gidA1 VAL 77 HG13 -0.56 0.01 -0.06 -0.04 0.97 0.32 2gidA1 VAL 77 HG23 -0.59 0.01 0.02 -0.04 0.95 0.35 2gidA1 VAL 78 H -0.52 0.20 0.19 -0.55 8.24 7.56 2gidA1 VAL 78 HA -0.86 0.16 1.10 -0.75 4.13 3.78 2gidA1 VAL 78 HB -0.49 -0.01 0.16 -0.04 2.12 1.73 2gidA1 VAL 78 HG13 -1.38 -0.02 -0.07 -0.04 0.97 -0.55 2gidA1 VAL 78 HG23 -0.42 0.05 -0.18 -0.04 0.95 0.36 2gidA1 HIS 79 H -0.74 0.60 0.24 -0.55 8.41 7.97 2gidA1 HIS 79 HA -0.24 0.16 0.94 -0.75 4.63 4.74 2gidA1 HIS 79 HB2 -1.02 0.10 0.27 -0.04 3.26 2.57 2gidA1 HIS 79 HB3 -0.35 -0.00 0.21 -0.04 3.20 3.01 2gidA1 HIS 79 HD2 0.12 0.00 -0.04 -0.04 6.97 7.01 2gidA1 HIS 79 HE1 -0.05 -0.10 -0.01 -0.04 7.75 7.54 2gidA1 TRP 80 H -0.07 0.14 -0.11 -0.55 7.97 7.39 2gidA1 TRP 80 HA -0.06 0.07 0.53 -0.75 4.62 4.41 2gidA1 TRP 80 HB2 -0.05 -0.03 0.08 -0.04 3.23 3.19 2gidA1 TRP 80 HB3 -0.04 0.08 -0.10 -0.04 3.23 3.12 2gidA1 TRP 80 HD1 -0.05 0.00 -0.04 -0.04 7.22 7.09 2gidA1 TRP 80 HE1 -0.08 -0.00 -0.08 -0.04 10.20 10.00 2gidA1 TRP 80 HE3 -0.08 0.01 -0.21 -0.04 7.59 7.26 2gidA1 TRP 80 HZ2 -0.11 -0.05 -0.20 -0.04 7.44 7.03 2gidA1 TRP 80 HZ3 -0.08 -0.02 -0.44 -0.04 7.13 6.55 2gidA1 TRP 80 HH2 -0.11 -0.09 -0.23 -0.04 7.19 6.71 2gidA1 ASN 81 H 0.19 0.24 0.11 -0.55 8.53 8.54 2gidA1 ASN 81 HA 0.09 0.13 0.77 -0.75 4.76 4.99 2gidA1 ASN 81 HB2 0.10 0.17 -0.20 -0.04 2.88 2.91 2gidA1 ASN 81 HB3 0.07 0.02 -0.12 -0.04 2.79 2.72 2gidA1 ASN 81 HD21 0.04 0.04 0.01 -0.04 7.03 7.08 2gidA1 ASN 81 HD22 0.06 0.04 0.03 -0.04 7.74 7.83 2gidA1 ASP 82 H 0.06 0.21 0.07 -0.55 8.40 8.19 2gidA1 ASP 82 HA -0.00 0.20 0.36 -0.75 4.63 4.43 2gidA1 ASP 82 HB2 0.03 -0.03 0.03 -0.04 2.71 2.70 2gidA1 ASP 82 HB3 0.01 0.01 0.09 -0.04 2.70 2.76 2gidA1 GLU 83 H 0.03 -0.06 -0.47 -0.55 8.60 7.55 2gidA1 GLU 83 HA 0.01 0.25 0.91 -0.75 4.29 4.71 2gidA1 GLU 83 HB2 0.02 -0.05 0.04 -0.04 2.09 2.07 2gidA1 GLU 83 HB3 0.02 0.03 -0.02 -0.04 1.99 1.98 2gidA1 GLU 83 HG2 0.01 0.03 -0.04 -0.04 2.34 2.30 2gidA1 GLU 83 HG3 0.01 0.04 -0.27 -0.04 2.34 2.08 2gidA1 ASP 84 H 0.03 0.06 -0.13 -0.55 8.40 7.82 2gidA1 ASP 84 HA 0.02 0.22 0.89 -0.75 4.63 5.00 2gidA1 ASP 84 HB2 0.03 0.03 -0.02 -0.04 2.71 2.72 2gidA1 ASP 84 HB3 0.05 -0.03 0.22 -0.04 2.70 2.89 2gidA1 ILE 85 H 0.00 0.24 -0.11 -0.55 8.25 7.83 2gidA1 ILE 85 HA -0.01 0.13 0.26 -0.75 4.18 3.80 2gidA1 ILE 85 HB -0.01 -0.14 0.05 -0.04 1.89 1.75 2gidA1 ILE 85 HG12 -0.03 -0.08 -0.04 -0.04 1.49 1.30 2gidA1 ILE 85 HG13 -0.04 -0.01 -0.03 -0.04 1.21 1.08 2gidA1 ILE 85 HG23 -0.04 0.02 -0.14 -0.04 0.93 0.74 2gidA1 ILE 85 HD13 -0.09 0.05 -0.26 -0.04 0.88 0.53 2gidA1 SER 86 H 0.04 -0.11 -0.60 -0.55 8.46 7.25 2gidA1 SER 86 HA 0.08 0.15 0.49 -0.75 4.49 4.46 2gidA1 SER 86 HB2 0.09 0.04 0.07 -0.04 3.95 4.10 2gidA1 SER 86 HB3 0.06 -0.01 0.10 -0.04 3.93 4.04 2gidA1 ARG 87 H 0.09 -0.00 0.11 -0.55 8.46 8.11 2gidA1 ARG 87 HA 0.15 -0.02 0.32 -0.75 4.34 4.04 2gidA1 ARG 87 HB2 0.08 0.06 0.13 -0.04 1.90 2.13 2gidA1 ARG 87 HB3 0.10 -0.03 0.10 -0.04 1.80 1.93 2gidA1 ARG 87 HG2 0.08 -0.03 0.14 -0.04 1.67 1.82 2gidA1 ARG 87 HG3 0.06 -0.07 0.10 -0.04 1.67 1.72 2gidA1 ARG 87 HD2 0.09 0.04 0.10 -0.04 3.22 3.42 2gidA1 ARG 87 HD3 0.06 -0.02 0.06 -0.04 3.22 3.28 2gidA1 GLY 88 H 0.14 0.28 -1.07 -0.55 8.43 7.23 2gidA1 GLY 88 HA2 0.15 0.26 0.96 -0.51 4.01 4.86 2gidA1 GLY 88 HA3 0.24 -0.19 0.47 -0.51 4.01 4.02 2gidA1 HIS 89 H -0.14 0.45 0.36 -0.55 8.41 8.53 2gidA1 HIS 89 HA 0.06 0.21 0.96 -0.75 4.63 5.11 2gidA1 HIS 89 HB2 -0.73 0.00 0.15 -0.04 3.26 2.64 2gidA1 HIS 89 HB3 -0.01 0.04 -0.02 -0.04 3.20 3.18 2gidA1 HIS 89 HD2 -0.02 -0.03 -0.23 -0.04 6.97 6.64 2gidA1 HIS 89 HE1 0.06 -0.01 0.11 -0.04 7.75 7.86 2gidA1 LEU 90 H -0.15 0.56 0.31 -0.55 8.37 8.54 2gidA1 LEU 90 HA -0.59 0.18 0.98 -0.75 4.35 4.16 2gidA1 LEU 90 HB2 -1.10 -0.01 -0.14 -0.04 1.64 0.35 2gidA1 LEU 90 HB3 -0.23 -0.07 -0.03 -0.04 1.64 1.26 2gidA1 LEU 90 HG -0.41 -0.03 -0.15 -0.04 1.64 1.00 2gidA1 LEU 90 HD13 -0.66 0.01 -0.48 -0.04 0.93 -0.24 2gidA1 LEU 90 HD23 -0.64 0.08 -0.09 -0.04 0.89 0.19 2gidA1 LEU 91 H -0.36 0.72 0.29 -0.55 8.37 8.48 2gidA1 LEU 91 HA -0.03 0.39 1.15 -0.75 4.35 5.11 2gidA1 LEU 91 HB2 0.01 -0.04 -0.11 -0.04 1.64 1.46 2gidA1 LEU 91 HB3 -0.18 -0.07 0.17 -0.04 1.64 1.53 2gidA1 LEU 91 HG -0.03 0.01 -0.31 -0.04 1.64 1.27 2gidA1 LEU 91 HD13 0.16 0.17 -0.23 -0.04 0.93 0.99 2gidA1 LEU 91 HD23 0.27 -0.01 -0.12 -0.04 0.89 0.99 2gidA1 ARG 92 H -0.04 0.41 0.18 -0.55 8.46 8.45 2gidA1 ARG 92 HA -0.34 0.12 0.92 -0.75 4.34 4.28 2gidA1 ARG 92 HB2 -0.05 -0.05 0.13 -0.04 1.90 1.90 2gidA1 ARG 92 HB3 -0.11 0.06 -0.04 -0.04 1.80 1.67 2gidA1 ARG 92 HG2 -0.20 0.03 -0.08 -0.04 1.67 1.38 2gidA1 ARG 92 HG3 -0.26 -0.07 -0.11 -0.04 1.67 1.18 2gidA1 ARG 92 HD2 -0.10 -0.03 -0.09 -0.04 3.22 2.96 2gidA1 ARG 92 HD3 -0.05 -0.03 -0.08 -0.04 3.22 3.02 2gidA1 VAL 93 H -0.70 0.40 0.35 -0.55 8.24 7.74 2gidA1 VAL 93 HA -0.20 0.17 0.86 -0.75 4.13 4.21 2gidA1 VAL 93 HB -1.00 -0.01 0.11 -0.04 2.12 1.18 2gidA1 VAL 93 HG13 -0.28 0.01 -0.15 -0.04 0.97 0.51 2gidA1 VAL 93 HG23 -0.16 -0.01 -0.06 -0.04 0.95 0.68 2gidA1 LEU 94 H -0.11 0.68 0.29 -0.55 8.37 8.69 2gidA1 LEU 94 HA 0.05 0.12 0.66 -0.75 4.35 4.42 2gidA1 LEU 94 HB2 0.12 0.06 0.04 -0.04 1.64 1.81 2gidA1 LEU 94 HB3 0.02 0.01 -0.13 -0.04 1.64 1.50 2gidA1 LEU 94 HG -0.05 0.04 -0.32 -0.04 1.64 1.28 2gidA1 LEU 94 HD13 0.02 -0.04 -0.27 -0.04 0.93 0.60 2gidA1 LEU 94 HD23 0.00 -0.03 -0.20 -0.04 0.89 0.63 2gidA1 HIS 95 H 0.38 0.62 0.22 -0.55 8.41 9.08 2gidA1 HIS 95 HA 0.19 0.24 0.97 -0.75 4.63 5.28 2gidA1 HIS 95 HB2 0.25 -0.01 -0.05 -0.04 3.26 3.42 2gidA1 HIS 95 HB3 0.10 -0.01 0.11 -0.04 3.20 3.36 2gidA1 HIS 95 HD2 0.00 -0.02 -0.01 -0.04 6.97 6.90 2gidA1 HIS 95 HE1 0.05 -0.31 0.05 -0.04 7.75 7.50 2gidA1 ARG 96 H -0.10 0.48 -0.10 -0.55 8.46 8.19 2gidA1 ARG 96 HA 0.17 0.07 0.57 -0.75 4.34 4.40 2gidA1 ARG 96 HB2 0.11 -0.02 -0.41 -0.04 1.90 1.53 2gidA1 ARG 96 HB3 0.15 -0.03 0.09 -0.04 1.80 1.98 2gidA1 ARG 96 HG2 0.10 -0.04 -0.02 -0.04 1.67 1.67 2gidA1 ARG 96 HG3 0.10 0.07 0.12 -0.04 1.67 1.92 2gidA1 ARG 96 HD2 0.07 -0.01 -0.03 -0.04 3.22 3.21 2gidA1 ARG 96 HD3 0.08 0.05 -0.08 -0.04 3.22 3.23 2gidA1 ASP 97 H 0.23 0.15 0.05 -0.55 8.40 8.28 2gidA1 ASP 97 HA 0.14 0.01 0.41 -0.75 4.63 4.44 2gidA1 ASP 97 HB2 0.06 0.12 -0.09 -0.04 2.71 2.75 2gidA1 ASP 97 HB3 0.03 -0.01 0.13 -0.04 2.70 2.82 2gidA1 THR 98 H 0.25 0.14 0.06 -0.55 8.28 8.17 2gidA1 THR 98 HA 0.10 0.04 0.41 -0.75 4.39 4.18 2gidA1 THR 98 HB 0.02 -0.08 0.11 -0.04 4.32 4.33 2gidA1 THR 98 HG23 0.02 -0.01 -0.26 -0.04 1.22 0.93 2gidA1 PHE 99 H 0.12 0.69 -0.02 -0.55 8.34 8.57 2gidA1 PHE 99 HA -0.06 -0.05 0.40 -0.75 4.62 4.16 2gidA1 PHE 99 HB2 -0.03 0.26 0.18 -0.04 3.15 3.51 2gidA1 PHE 99 HB3 -0.05 -0.04 -0.10 -0.04 3.06 2.83 2gidA1 PHE 99 HD2 -0.01 -0.02 -0.01 -0.04 7.28 7.20 2gidA1 PHE 99 HE2 0.02 -0.05 -0.07 -0.04 7.38 7.23 2gidA1 PHE 99 HZ 0.03 -0.05 -0.04 -0.04 7.32 7.22 2gidA1 VAL 100 H -0.11 0.72 0.22 -0.55 8.24 8.51 2gidA1 VAL 100 HA -0.07 0.20 0.96 -0.75 4.13 4.47 2gidA1 VAL 100 HB -0.10 -0.03 0.17 -0.04 2.12 2.12 2gidA1 VAL 100 HG13 0.05 -0.01 -0.11 -0.04 0.97 0.86 2gidA1 VAL 100 HG23 -0.02 -0.03 -0.17 -0.04 0.95 0.69 2gidA1 VAL 101 H -0.08 0.19 -0.03 -0.55 8.24 7.77 2gidA1 VAL 101 HA -0.23 0.25 0.69 -0.75 4.13 4.08 2gidA1 VAL 101 HB -0.05 -0.03 -0.11 -0.04 2.12 1.89 2gidA1 VAL 101 HG13 -0.08 -0.01 -0.19 -0.04 0.97 0.64 2gidA1 VAL 101 HG23 -0.18 -0.01 -0.18 -0.04 0.95 0.54 2gidA1 LEU 102 H -0.04 0.74 0.17 -0.55 8.37 8.69 2gidA1 LEU 102 HA -0.01 0.20 0.91 -0.75 4.35 4.68 2gidA1 LEU 102 HB2 0.17 -0.15 0.12 -0.04 1.64 1.74 2gidA1 LEU 102 HB3 0.16 -0.03 -0.05 -0.04 1.64 1.68 2gidA1 LEU 102 HG 0.00 0.17 -0.27 -0.04 1.64 1.50 2gidA1 LEU 102 HD13 0.18 -0.04 -0.14 -0.04 0.93 0.88 2gidA1 LEU 102 HD23 0.02 0.07 -0.23 -0.04 0.89 0.70 2gidA1 ASP 103 H -0.00 0.57 0.18 -0.55 8.40 8.60 2gidA1 ASP 103 HA -0.05 0.14 0.98 -0.75 4.63 4.96 2gidA1 ASP 103 HB2 0.14 -0.02 0.13 -0.04 2.71 2.92 2gidA1 ASP 103 HB3 -0.05 0.00 0.02 -0.04 2.70 2.63 2gidA1 TYR 104 H -0.20 0.44 0.30 -0.55 8.29 8.28 2gidA1 TYR 104 HA -0.06 0.28 1.13 -0.75 4.56 5.15 2gidA1 TYR 104 HB2 -0.91 -0.01 -0.10 -0.04 3.06 2.00 2gidA1 TYR 104 HB3 -0.85 -0.11 0.09 -0.04 2.98 2.07 2gidA1 TYR 104 HD2 -0.25 -0.05 -0.35 -0.04 7.15 6.46 2gidA1 TYR 104 HE2 0.02 -0.02 -0.19 -0.04 6.85 6.62 2gidA1 HIS 105 H -0.39 0.55 0.39 -0.55 8.41 8.41 2gidA1 HIS 105 HA -0.00 0.32 0.86 -0.75 4.63 5.05 2gidA1 HIS 105 HB2 -0.02 -0.13 -0.02 -0.04 3.26 3.06 2gidA1 HIS 105 HB3 0.05 -0.10 -0.18 -0.04 3.20 2.92 2gidA1 HIS 105 HD2 0.01 -0.08 -0.35 -0.04 6.97 6.51 2gidA1 HIS 105 HE1 -0.09 -0.01 -0.26 -0.04 7.75 7.35 2gidA1 ARG 106 H 0.13 0.59 0.30 -0.55 8.46 8.93 2gidA1 ARG 106 HA 0.19 0.31 1.19 -0.75 4.34 5.28 2gidA1 ARG 106 HB2 0.15 0.17 0.12 -0.04 1.90 2.31 2gidA1 ARG 106 HB3 0.27 -0.07 0.08 -0.04 1.80 2.05 2gidA1 ARG 106 HG2 0.12 -0.02 0.07 -0.04 1.67 1.79 2gidA1 ARG 106 HG3 0.08 -0.02 0.13 -0.04 1.67 1.81 2gidA1 ARG 106 HD2 0.11 -0.01 0.01 -0.04 3.22 3.29 2gidA1 ARG 106 HD3 0.03 -0.05 0.01 -0.04 3.22 3.16 2gidA1 GLN 107 H 0.21 0.49 0.08 -0.55 8.47 8.71 2gidA1 GLN 107 HA -0.29 0.10 0.47 -0.75 4.36 3.90 2gidA1 GLN 107 HB2 0.02 -0.21 0.08 -0.04 2.15 2.00 2gidA1 GLN 107 HB3 -0.05 0.29 0.30 -0.04 2.02 2.52 2gidA1 GLN 107 HG2 -0.35 0.28 -0.18 -0.04 2.40 2.12 2gidA1 GLN 107 HG3 -1.04 -0.03 0.05 -0.04 2.39 1.33 2gidA1 GLN 107 HE21 0.04 -0.14 -0.14 -0.04 6.97 6.69 2gidA1 GLN 107 HE22 0.18 -0.04 0.07 -0.04 7.69 7.85 2gidA1 ALA 108 H -0.16 0.19 0.18 -0.55 8.40 8.07 2gidA1 ALA 108 HA -0.05 0.10 0.69 -0.75 4.34 4.33 2gidA1 ALA 108 HB3 -0.05 -0.03 0.04 -0.04 1.41 1.34 2gidA1 ARG 109 H -0.13 0.18 0.04 -0.55 8.46 7.99 2gidA1 ARG 109 HA -0.09 0.07 0.26 -0.75 4.34 3.83 2gidA1 ARG 109 HB2 -0.14 0.07 -0.40 -0.04 1.90 1.39 2gidA1 ARG 109 HB3 -0.11 0.03 -0.18 -0.04 1.80 1.50 2gidA1 ARG 109 HG2 -0.07 -0.02 -0.08 -0.04 1.67 1.47 2gidA1 ARG 109 HG3 -0.07 -0.15 -0.19 -0.04 1.67 1.22 2gidA1 ARG 109 HD2 -0.05 -0.03 -0.20 -0.04 3.22 2.90 2gidA1 ARG 109 HD3 -0.06 0.01 -0.11 -0.04 3.22 3.02 2gidA1 LEU 111 HA -0.29 -0.01 0.12 -0.75 4.35 3.42 2gidA1 LEU 111 HB2 -0.05 -0.01 -0.11 -0.04 1.64 1.43 2gidA1 LEU 111 HB3 -0.08 -0.03 -0.03 -0.04 1.64 1.46 2gidA1 LEU 111 HG -0.07 -0.18 0.10 -0.04 1.64 1.46 2gidA1 LEU 111 HD13 -0.02 0.01 0.02 -0.04 0.93 0.91 2gidA1 LEU 111 HD23 -0.07 0.03 -0.11 -0.04 0.89 0.70 2gidA1 THR 112 H -0.08 0.09 0.09 -0.55 8.28 7.84 2gidA1 THR 112 HA -0.05 0.14 0.65 -0.75 4.39 4.38 2gidA1 THR 112 HB -0.04 -0.28 0.23 -0.04 4.32 4.19 2gidA1 THR 112 HG23 -0.02 -0.00 -0.03 -0.04 1.22 1.12 2gidA1 GLU 113 H -0.05 0.04 0.10 -0.55 8.60 8.14 2gidA1 GLU 113 HA -0.04 -0.10 0.37 -0.75 4.29 3.77 2gidA1 GLU 113 HB2 -0.08 -0.00 -0.03 -0.04 2.09 1.93 2gidA1 GLU 113 HB3 -0.06 0.03 -0.17 -0.04 1.99 1.75 2gidA1 GLU 113 HG2 -0.04 0.01 0.04 -0.04 2.34 2.30 2gidA1 GLU 113 HG3 -0.05 -0.03 0.11 -0.04 2.34 2.33 2gidA1 GLU 114 H -0.03 0.05 0.05 -0.55 8.60 8.12 2gidA1 GLU 114 HA -0.03 0.14 0.42 -0.75 4.29 4.07 2gidA1 GLU 114 HB2 -0.02 -0.01 0.25 -0.04 2.09 2.26 2gidA1 GLU 114 HB3 -0.02 0.02 0.12 -0.04 1.99 2.07 2gidA1 GLU 114 HG2 -0.02 0.03 0.04 -0.04 2.34 2.35 2gidA1 GLU 114 HG3 -0.03 -0.10 0.11 -0.04 2.34 2.29 2gidA1 GLY 115 H -0.05 0.86 0.47 -0.55 8.43 9.16 2gidA1 GLY 115 HA2 -0.03 0.07 0.53 -0.51 4.01 4.06 2gidA1 GLY 115 HA3 -0.05 -0.01 0.20 -0.51 4.01 3.63 2gidA1 ASN 116 H -0.04 0.12 0.12 -0.55 8.53 8.18 2gidA1 ASN 116 HA -0.04 0.09 0.67 -0.75 4.76 4.73 2gidA1 ASN 116 HB2 -0.02 0.04 0.05 -0.04 2.88 2.91 2gidA1 ASN 116 HB3 -0.02 0.02 0.10 -0.04 2.79 2.84 2gidA1 ASN 116 HD21 -0.01 -0.01 0.03 -0.04 7.03 7.00 2gidA1 ASN 116 HD22 -0.01 0.09 0.02 -0.04 7.74 7.81 2gidA1 LYS 117 H -0.09 0.15 0.17 -0.55 8.42 8.11 2gidA1 LYS 117 HA -0.24 0.06 0.59 -0.75 4.32 3.97 2gidA1 LYS 117 HB2 -0.22 -0.04 0.02 -0.04 1.87 1.59 2gidA1 LYS 117 HB3 -0.79 0.01 -0.05 -0.04 1.79 0.92 2gidA1 LYS 117 HG2 -0.34 0.06 -0.21 -0.04 1.46 0.93 2gidA1 LYS 117 HG3 -0.28 -0.03 -0.34 -0.04 1.46 0.77 2gidA1 LYS 117 HD2 -0.11 0.02 0.04 -0.04 1.69 1.60 2gidA1 LYS 117 HD3 -0.10 -0.11 0.05 -0.04 1.68 1.48 2gidA1 LYS 117 HE2 -0.11 0.05 -0.10 -0.04 2.99 2.80 2gidA1 LYS 117 HE3 -0.11 0.07 -0.14 -0.04 2.99 2.76 2gidA1 ALA 118 H -0.01 0.07 -0.08 -0.55 8.40 7.83 2gidA1 ALA 118 HA 0.15 0.23 0.91 -0.75 4.34 4.88 2gidA1 ALA 118 HB3 0.16 -0.00 -0.07 -0.04 1.41 1.46 2gidA1 GLU 119 H 0.18 0.27 0.07 -0.55 8.60 8.58 2gidA1 GLU 119 HA 0.09 0.07 0.84 -0.75 4.29 4.54 2gidA1 GLU 119 HB2 0.01 -0.05 -0.14 -0.04 2.09 1.87 2gidA1 GLU 119 HB3 0.03 0.11 0.19 -0.04 1.99 2.28 2gidA1 GLU 119 HG2 -0.00 0.19 -0.08 -0.04 2.34 2.41 2gidA1 GLU 119 HG3 0.01 -0.06 0.07 -0.04 2.34 2.32 2gidA1 ARG 120 H 0.06 0.07 0.07 -0.55 8.46 8.10 2gidA1 ARG 120 HA -0.64 0.14 0.34 -0.75 4.34 3.42 2gidA1 ARG 120 HB2 -0.08 -0.05 0.08 -0.04 1.90 1.81 2gidA1 ARG 120 HB3 -0.09 0.01 -0.00 -0.04 1.80 1.68 2gidA1 ARG 120 HG2 -0.20 -0.05 -0.02 -0.04 1.67 1.36 2gidA1 ARG 120 HG3 -0.40 0.00 0.03 -0.04 1.67 1.26 2gidA1 ARG 120 HD2 -0.07 0.03 -0.07 -0.04 3.22 3.06 2gidA1 ARG 120 HD3 -0.08 -0.01 -0.07 -0.04 3.22 3.02 2gidA1 VAL 121 H -0.24 0.19 0.16 -0.55 8.24 7.80 2gidA1 VAL 121 HA -0.13 0.11 0.69 -0.75 4.13 4.05 2gidA1 VAL 121 HB -0.09 -0.21 0.18 -0.04 2.12 1.95 2gidA1 VAL 121 HG13 -0.30 -0.01 -0.03 -0.04 0.97 0.60 2gidA1 VAL 121 HG23 0.08 0.04 -0.19 -0.04 0.95 0.84 2gidA1 VAL 122 H -0.22 0.12 0.19 -0.55 8.24 7.77 2gidA1 VAL 122 HA -0.06 0.24 0.87 -0.75 4.13 4.43 2gidA1 VAL 122 HB 0.13 -0.11 0.09 -0.04 2.12 2.19 2gidA1 VAL 122 HG13 0.09 0.02 -0.08 -0.04 0.97 0.96 2gidA1 VAL 122 HG23 -0.19 -0.00 -0.06 -0.04 0.95 0.66 2gidA1 SER 123 H 0.06 0.13 0.07 -0.55 8.46 8.18 2gidA1 SER 123 HA 0.00 0.21 0.82 -0.75 4.49 4.77 2gidA1 SER 123 HB2 -0.04 0.05 -0.17 -0.04 3.95 3.76 2gidA1 SER 123 HB3 0.01 -0.04 0.08 -0.04 3.93 3.94 2gidA1 VAL 124 H 0.18 0.28 0.12 -0.55 8.24 8.27 2gidA1 VAL 124 HA 0.12 0.02 0.40 -0.75 4.13 3.92 2gidA1 VAL 124 HB 0.24 0.08 0.08 -0.04 2.12 2.48 2gidA1 VAL 124 HG13 0.06 0.03 -0.10 -0.04 0.97 0.91 2gidA1 VAL 124 HG23 0.31 -0.03 -0.06 -0.04 0.95 1.13 2gidA1 LEU 126 HA 0.09 -0.09 0.30 -0.75 4.35 3.89 2gidA1 LEU 126 HB2 -0.16 0.06 0.06 -0.04 1.64 1.56 2gidA1 LEU 126 HB3 -0.05 -0.08 -0.04 -0.04 1.64 1.43 2gidA1 LEU 126 HG -0.11 0.07 -0.24 -0.04 1.64 1.31 2gidA1 LEU 126 HD13 -0.66 -0.00 -0.13 -0.04 0.93 0.09 2gidA1 LEU 126 HD23 -0.11 -0.03 -0.07 -0.04 0.89 0.64 2gidA1 PRO 127 HA 0.23 0.10 0.57 -0.51 4.44 4.82 2gidA1 PRO 127 HB2 -0.14 -0.13 0.11 -0.04 2.28 2.08 2gidA1 PRO 127 HB3 0.03 0.08 0.11 -0.04 2.02 2.20 2gidA1 PRO 127 HG2 0.05 0.05 0.10 -0.04 2.03 2.19 2gidA1 PRO 127 HG3 0.20 0.10 0.06 -0.04 2.03 2.34 2gidA1 PRO 127 HD2 0.20 0.01 0.24 -0.04 3.68 4.09 2gidA1 PRO 127 HD3 0.22 0.17 0.21 -0.04 3.65 4.20 2gidA1 ALA 128 H 0.06 0.18 0.02 -0.55 8.40 8.11 2gidA1 ALA 128 HA 0.02 0.13 0.19 -0.75 4.34 3.93 2gidA1 ALA 128 HB3 0.03 0.03 0.07 -0.04 1.41 1.49 2gidA1 VAL 129 H -0.13 0.01 -0.98 -0.55 8.24 6.60 2gidA1 VAL 129 HA -0.07 0.10 0.47 -0.75 4.13 3.88 2gidA1 VAL 129 HB -0.56 -0.07 0.17 -0.04 2.12 1.62 2gidA1 VAL 129 HG13 -0.14 0.00 -0.06 -0.04 0.97 0.73 2gidA1 VAL 129 HG23 -0.15 -0.01 -0.02 -0.04 0.95 0.73 2gidA1 TYR 130 H -0.40 0.28 0.12 -0.55 8.29 7.74 2gidA1 TYR 130 HA 0.01 -0.01 0.38 -0.75 4.56 4.18 2gidA1 TYR 130 HB2 -0.25 0.14 -0.02 -0.04 3.06 2.89 2gidA1 TYR 130 HB3 -0.24 -0.04 -0.02 -0.04 2.98 2.64 2gidA1 TYR 130 HD2 -0.03 -0.01 0.07 -0.04 7.15 7.14 2gidA1 TYR 130 HE2 0.03 -0.01 0.09 -0.04 6.85 6.91 2gidA1 THR 131 H 0.01 0.25 -0.78 -0.55 8.28 7.22 2gidA1 THR 131 HA -0.01 0.01 0.21 -0.75 4.39 3.84 2gidA1 THR 131 HB 0.04 0.18 -0.00 -0.04 4.32 4.50 2gidA1 THR 131 HG23 0.07 -0.01 -0.18 -0.04 1.22 1.06 2gidA1 ALA 132 H 0.06 0.42 -0.30 -0.55 8.40 8.04 2gidA1 ALA 132 HA 0.07 0.11 0.62 -0.75 4.34 4.38 2gidA1 ALA 132 HB3 0.05 0.02 0.04 -0.04 1.41 1.48 2gidA1 ARG 133 H 0.14 0.11 -0.11 -0.55 8.46 8.05 2gidA1 ARG 133 HA 0.13 0.04 0.50 -0.75 4.34 4.26 2gidA1 ARG 133 HB2 0.35 -0.06 0.25 -0.04 1.90 2.40 2gidA1 ARG 133 HB3 0.27 -0.01 0.07 -0.04 1.80 2.09 2gidA1 ARG 133 HG2 0.15 0.01 0.04 -0.04 1.67 1.83 2gidA1 ARG 133 HG3 0.13 0.00 -0.03 -0.04 1.67 1.73 2gidA1 ARG 133 HD2 0.26 -0.07 -0.09 -0.04 3.22 3.28 2gidA1 ARG 133 HD3 0.42 0.02 0.04 -0.04 3.22 3.66 2gidA1 PHE 134 H 0.26 0.65 -0.14 -0.55 8.34 8.55 2gidA1 PHE 134 HA -0.03 0.09 0.52 -0.75 4.62 4.44 2gidA1 PHE 134 HB2 -0.08 0.05 -0.01 -0.04 3.15 3.08 2gidA1 PHE 134 HB3 -0.28 0.03 -0.13 -0.04 3.06 2.65 2gidA1 PHE 134 HD2 -0.30 -0.02 -0.19 -0.04 7.28 6.73 2gidA1 PHE 134 HE2 -0.31 0.00 -0.17 -0.04 7.38 6.86 2gidA1 PHE 134 HZ -0.19 -0.02 -0.15 -0.04 7.32 6.92 2gidA1 LEU 135 H 0.14 0.37 -0.13 -0.55 8.37 8.21 2gidA1 LEU 135 HA 0.03 0.02 0.27 -0.75 4.35 3.92 2gidA1 LEU 135 HB2 0.08 0.41 0.28 -0.04 1.64 2.36 2gidA1 LEU 135 HB3 0.05 0.02 -0.01 -0.04 1.64 1.66 2gidA1 LEU 135 HG 0.05 -0.01 0.07 -0.04 1.64 1.72 2gidA1 LEU 135 HD13 0.05 0.01 -0.01 -0.04 0.93 0.93 2gidA1 LEU 135 HD23 0.03 -0.02 0.05 -0.04 0.89 0.91 2gidA1 ALA 136 H 0.09 0.12 -1.26 -0.55 8.40 6.80 2gidA1 ALA 136 HA 0.04 0.02 0.50 -0.75 4.34 4.14 2gidA1 ALA 136 HB3 0.06 0.04 0.13 -0.04 1.41 1.60 2gidA1 VAL 137 H 0.03 0.51 0.07 -0.55 8.24 8.30 2gidA1 VAL 137 HA 0.01 0.33 0.46 -0.75 4.13 4.19 2gidA1 VAL 137 HB 0.02 -0.01 0.00 -0.04 2.12 2.09 2gidA1 VAL 137 HG13 -0.09 0.03 -0.25 -0.04 0.97 0.62 2gidA1 VAL 137 HG23 -0.00 0.03 -0.10 -0.04 0.95 0.83 2gidA1 LEU 138 H -0.09 0.48 -0.22 -0.55 8.37 7.99 2gidA1 LEU 138 HA -0.95 0.01 0.16 -0.75 4.35 2.81 2gidA1 LEU 138 HB2 -0.06 -0.03 -0.02 -0.04 1.64 1.48 2gidA1 LEU 138 HB3 -0.07 0.02 -0.10 -0.04 1.64 1.44 2gidA1 LEU 138 HG -0.16 -0.04 -0.19 -0.04 1.64 1.21 2gidA1 LEU 138 HD13 -0.06 -0.04 -0.21 -0.04 0.93 0.58 2gidA1 LEU 138 HD23 -0.30 0.02 -0.07 -0.04 0.89 0.50 2gidA1 GLU 139 H -0.00 0.35 -0.38 -0.55 8.60 8.03 2gidA1 GLU 139 HA 0.06 0.08 0.52 -0.75 4.29 4.20 2gidA1 GLU 139 HB2 0.03 0.02 0.16 -0.04 2.09 2.26 2gidA1 GLU 139 HB3 0.03 -0.07 -0.04 -0.04 1.99 1.87 2gidA1 GLU 139 HG2 0.04 -0.06 -0.00 -0.04 2.34 2.28 2gidA1 GLU 139 HG3 0.03 0.01 -0.01 -0.04 2.34 2.33 2gidA1 GLY 140 H 0.04 0.30 0.02 -0.55 8.43 8.24 2gidA1 GLY 140 HA2 0.03 0.06 0.23 -0.51 4.01 3.83 2gidA1 GLY 140 HA3 0.01 0.14 0.95 -0.51 4.01 4.60 2gidA1 ARG 141 H 0.03 0.42 0.22 -0.55 8.46 8.57 2gidA1 ARG 141 HA 0.01 0.15 0.85 -0.75 4.34 4.60 2gidA1 ARG 141 HB2 0.02 0.01 0.07 -0.04 1.90 1.96 2gidA1 ARG 141 HB3 0.03 -0.18 0.21 -0.04 1.80 1.81 2gidA1 ARG 141 HG2 0.02 -0.03 0.00 -0.04 1.67 1.62 2gidA1 ARG 141 HG3 0.02 0.05 0.02 -0.04 1.67 1.71 2gidA1 ARG 141 HD2 0.03 -0.03 0.01 -0.04 3.22 3.18 2gidA1 ARG 141 HD3 0.02 -0.03 -0.01 -0.04 3.22 3.16 2gidA1 SER 142 H 0.03 0.05 0.04 -0.55 8.46 8.03 2gidA1 SER 142 HA 0.02 -0.02 0.41 -0.75 4.49 4.14 2gidA1 SER 142 HB2 0.04 -0.02 0.11 -0.04 3.95 4.04 2gidA1 SER 142 HB3 0.03 -0.07 -0.33 -0.04 3.93 3.52 2gidA1 GLU 143 H 0.00 0.09 0.24 -0.55 8.60 8.38 2gidA1 GLU 143 HA -0.01 0.22 0.75 -0.75 4.29 4.50 2gidA1 GLU 143 HB2 -0.01 0.04 0.10 -0.04 2.09 2.19 2gidA1 GLU 143 HB3 -0.01 -0.05 0.06 -0.04 1.99 1.94 2gidA1 GLU 143 HG2 -0.02 -0.05 0.05 -0.04 2.34 2.27 2gidA1 GLU 143 HG3 -0.03 -0.02 0.15 -0.04 2.34 2.40 2gidA1 LYS 144 H -0.01 0.15 -0.01 -0.55 8.42 8.00 2gidA1 LYS 144 HA -0.08 0.25 0.39 -0.75 4.32 4.12 2gidA1 LYS 144 HB2 -0.06 0.30 0.20 -0.04 1.87 2.27 2gidA1 LYS 144 HB3 -0.03 -0.11 -0.21 -0.04 1.79 1.39 2gidA1 LYS 144 HG2 -0.08 -0.24 -0.01 -0.04 1.46 1.08 2gidA1 LYS 144 HG3 -0.08 0.02 -0.07 -0.04 1.46 1.30 2gidA1 LYS 144 HD2 -0.03 -0.05 -0.32 -0.04 1.69 1.25 2gidA1 LYS 144 HD3 -0.06 -0.00 -0.25 -0.04 1.68 1.33 2gidA1 LYS 144 HE2 -0.03 -0.02 -0.10 -0.04 2.99 2.81 2gidA1 LYS 144 HE3 -0.04 0.04 -0.08 -0.04 2.99 2.86 2gidA1 VAL 145 H -0.08 0.32 0.11 -0.55 8.24 8.05 2gidA1 VAL 145 HA -0.00 0.05 0.61 -0.75 4.13 4.03 2gidA1 VAL 145 HB 0.04 0.17 -0.07 -0.04 2.12 2.22 2gidA1 VAL 145 HG13 -0.19 0.03 0.01 -0.04 0.97 0.78 2gidA1 VAL 145 HG23 0.09 -0.01 -0.06 -0.04 0.95 0.92 2gidA1 GLU 146 H -0.06 0.18 0.20 -0.55 8.60 8.38 2gidA1 GLU 146 HA -0.16 0.29 1.18 -0.75 4.29 4.85 2gidA1 GLU 146 HB2 -0.27 0.05 0.10 -0.04 2.09 1.93 2gidA1 GLU 146 HB3 -0.09 0.00 0.06 -0.04 1.99 1.93 2gidA1 GLU 146 HG2 0.00 -0.06 0.03 -0.04 2.34 2.26 2gidA1 GLU 146 HG3 0.01 -0.02 0.04 -0.04 2.34 2.33 2gidA1 VAL 147 H -0.34 0.63 0.35 -0.55 8.24 8.33 2gidA1 VAL 147 HA -0.28 0.14 0.83 -0.75 4.13 4.07 2gidA1 VAL 147 HB -0.11 0.00 -0.01 -0.04 2.12 1.97 2gidA1 VAL 147 HG13 -0.62 0.00 -0.26 -0.04 0.97 0.05 2gidA1 VAL 147 HG23 -0.10 -0.01 -0.08 -0.04 0.95 0.72 2gidA1 HIS 148 H 0.04 0.18 0.10 -0.55 8.41 8.19 2gidA1 HIS 148 HA 0.01 0.24 1.16 -0.75 4.63 5.29 2gidA1 HIS 148 HB2 0.04 -0.04 0.24 -0.04 3.26 3.46 2gidA1 HIS 148 HB3 0.01 0.12 0.12 -0.04 3.20 3.40 2gidA1 HIS 148 HD2 0.05 0.00 -0.04 -0.04 6.97 6.94 2gidA1 HIS 148 HE1 -0.01 0.01 -0.05 -0.04 7.75 7.65 2gidA1 SER 149 H 0.06 0.33 0.11 -0.55 8.46 8.41 2gidA1 SER 149 HA 0.07 0.08 0.52 -0.75 4.49 4.41 2gidA1 SER 149 HB2 0.09 0.03 0.16 -0.04 3.95 4.19 2gidA1 SER 149 HB3 0.10 -0.12 0.23 -0.04 3.93 4.10 2gidA1 ARG 150 H -0.07 0.10 0.21 -0.55 8.46 8.16 2gidA1 ARG 150 HA -0.20 0.17 0.55 -0.75 4.34 4.10 2gidA1 ARG 150 HB2 -0.22 -0.01 0.15 -0.04 1.90 1.78 2gidA1 ARG 150 HB3 -0.66 -0.04 0.13 -0.04 1.80 1.19 2gidA1 ARG 150 HG2 -0.42 -0.02 0.06 -0.04 1.67 1.24 2gidA1 ARG 150 HG3 -1.13 0.04 0.07 -0.04 1.67 0.61 2gidA1 ARG 150 HD2 -0.20 0.06 0.14 -0.04 3.22 3.18 2gidA1 ARG 150 HD3 -0.14 -0.02 0.07 -0.04 3.22 3.09 2gidA1 TYR 151 H 0.01 -0.23 -0.21 -0.55 8.29 7.31 2gidA1 TYR 151 HA 0.06 0.28 0.94 -0.75 4.56 5.10 2gidA1 TYR 151 HB2 0.09 -0.19 0.05 -0.04 3.06 2.96 2gidA1 TYR 151 HB3 0.08 0.38 0.04 -0.04 2.98 3.44 2gidA1 TYR 151 HD2 0.06 0.04 0.07 -0.04 7.15 7.28 2gidA1 TYR 151 HE2 0.04 -0.01 0.03 -0.04 6.85 6.87 2gidA1 THR 152 H 0.21 -0.11 0.13 -0.55 8.28 7.96 2gidA1 THR 152 HA 0.14 0.11 0.72 -0.75 4.39 4.61 2gidA1 THR 152 HB 0.15 0.05 -0.01 -0.04 4.32 4.47 2gidA1 THR 152 HG23 0.28 -0.01 -0.03 -0.04 1.22 1.42 2gidA1 ASN 153 H -0.05 0.38 0.31 -0.55 8.53 8.63 2gidA1 ASN 153 HA -0.03 0.22 1.04 -0.75 4.76 5.23 2gidA1 ASN 153 HB2 0.04 0.04 0.01 -0.04 2.88 2.94 2gidA1 ASN 153 HB3 -0.03 -0.04 0.22 -0.04 2.79 2.89 2gidA1 ASN 153 HD21 0.13 -0.05 -0.02 -0.04 7.03 7.04 2gidA1 ASN 153 HD22 -0.05 -0.01 -0.18 -0.04 7.74 7.46 2gidA1 ALA 154 H -0.21 0.63 0.44 -0.55 8.40 8.72 2gidA1 ALA 154 HA -0.22 0.29 0.98 -0.75 4.34 4.63 2gidA1 ALA 154 HB3 -0.20 -0.04 -0.02 -0.04 1.41 1.11 2gidA1 THR 155 H -0.16 0.46 0.27 -0.55 8.28 8.30 2gidA1 THR 155 HA -0.12 0.30 1.02 -0.75 4.39 4.83 2gidA1 THR 155 HB -0.11 -0.00 -0.03 -0.04 4.32 4.13 2gidA1 THR 155 HG23 -0.09 0.03 -0.10 -0.04 1.22 1.01 2gidA1 PHE 156 H -0.12 0.51 0.27 -0.55 8.34 8.45 2gidA1 PHE 156 HA -0.29 0.25 0.97 -0.75 4.62 4.79 2gidA1 PHE 156 HB2 -0.89 -0.06 0.04 -0.04 3.15 2.20 2gidA1 PHE 156 HB3 -0.87 -0.05 0.19 -0.04 3.06 2.29 2gidA1 PHE 156 HD2 -0.54 -0.05 -0.11 -0.04 7.28 6.54 2gidA1 PHE 156 HE2 -0.92 -0.02 -0.27 -0.04 7.38 6.14 2gidA1 PHE 156 HZ -0.64 0.02 -0.20 -0.04 7.32 6.47 2gidA1 THR 157 H -0.35 0.46 0.36 -0.55 8.28 8.20 2gidA1 THR 157 HA -0.22 0.18 0.89 -0.75 4.39 4.48 2gidA1 THR 157 HB -0.13 -0.08 0.01 -0.04 4.32 4.08 2gidA1 THR 157 HG23 -0.15 0.00 0.03 -0.04 1.22 1.06 2gidA1 PRO 158 HA -0.29 0.08 0.72 -0.51 4.44 4.43 2gidA1 PRO 158 HB2 -0.30 0.02 -0.01 -0.04 2.28 1.95 2gidA1 PRO 158 HB3 -0.07 0.10 0.04 -0.04 2.02 2.04 2gidA1 PRO 158 HG2 -0.10 -0.03 0.02 -0.04 2.03 1.88 2gidA1 PRO 158 HG3 -0.02 0.09 0.03 -0.04 2.03 2.09 2gidA1 PRO 158 HD2 -0.09 0.20 0.21 -0.04 3.68 3.96 2gidA1 PRO 158 HD3 0.00 0.15 -0.01 -0.04 3.65 3.75 2gidA1 ASN 159 H -0.41 0.61 0.24 -0.55 8.53 8.42 2gidA1 ASN 159 HA -0.13 0.24 0.94 -0.75 4.76 5.06 2gidA1 ASN 159 HB2 -0.13 -0.01 -0.21 -0.04 2.88 2.50 2gidA1 ASN 159 HB3 -0.14 0.03 0.04 -0.04 2.79 2.68 2gidA1 ASN 159 HD21 -0.03 -0.00 -0.05 -0.04 7.03 6.90 2gidA1 ASN 159 HD22 -0.03 0.02 -0.11 -0.04 7.74 7.58 2gidA1 PRO 160 HA -0.09 0.13 0.30 -0.51 4.44 4.26 2gidA1 PRO 160 HB2 -0.05 0.02 0.06 -0.04 2.28 2.27 2gidA1 PRO 160 HB3 -0.07 0.03 0.05 -0.04 2.02 2.00 2gidA1 PRO 160 HG2 -0.05 -0.00 -0.03 -0.04 2.03 1.90 2gidA1 PRO 160 HG3 -0.06 0.03 0.03 -0.04 2.03 2.00 2gidA1 PRO 160 HD2 -0.08 0.04 0.19 -0.04 3.68 3.79 2gidA1 PRO 160 HD3 -0.09 0.25 0.12 -0.04 3.65 3.89 2gidA1 ALA 161 H -0.07 -0.04 -0.76 -0.55 8.40 6.98 2gidA1 ALA 161 HA -0.03 0.05 0.41 -0.75 4.34 4.02 2gidA1 ALA 161 HB3 -0.03 -0.04 0.05 -0.04 1.41 1.35 2gidA1 ALA 162 H -0.05 0.06 0.04 -0.55 8.40 7.90 2gidA1 ALA 162 HA -0.01 0.22 0.88 -0.75 4.34 4.67 2gidA1 ALA 162 HB3 -0.00 -0.02 0.03 -0.04 1.41 1.38 2gidA1 PRO 163 HA -0.10 0.08 0.46 -0.51 4.44 4.37 2gidA1 PRO 163 HB2 0.20 0.04 0.02 -0.04 2.28 2.50 2gidA1 PRO 163 HB3 0.00 0.05 0.10 -0.04 2.02 2.14 2gidA1 PRO 163 HG2 0.18 -0.00 0.06 -0.04 2.03 2.23 2gidA1 PRO 163 HG3 0.10 0.03 0.08 -0.04 2.03 2.20 2gidA1 PRO 163 HD2 0.03 0.03 0.24 -0.04 3.68 3.93 2gidA1 PRO 163 HD3 0.01 0.21 0.19 -0.04 3.65 4.02 2gidA1 TYR 164 H -0.24 0.17 0.17 -0.55 8.29 7.84 2gidA1 TYR 164 HA -0.04 0.11 0.31 -0.75 4.56 4.19 2gidA1 TYR 164 HB2 0.02 0.09 0.12 -0.04 3.06 3.25 2gidA1 TYR 164 HB3 0.09 0.01 0.19 -0.04 2.98 3.23 2gidA1 TYR 164 HD2 0.03 -0.00 -0.29 -0.04 7.15 6.85 2gidA1 TYR 164 HE2 0.02 -0.00 -0.02 -0.04 6.85 6.80 2gidA1 THR 165 H -0.32 0.24 -0.16 -0.55 8.28 7.49 2gidA1 THR 165 HA 0.08 0.18 0.79 -0.75 4.39 4.68 2gidA1 THR 165 HB 0.02 0.07 0.17 -0.04 4.32 4.53 2gidA1 THR 165 HG23 0.04 -0.00 -0.24 -0.04 1.22 0.97 2gidA1 PHE 166 H 0.23 0.61 0.32 -0.55 8.34 8.94 2gidA1 PHE 166 HA -0.21 0.06 1.04 -0.75 4.62 4.76 2gidA1 PHE 166 HB2 -0.12 -0.04 -0.10 -0.04 3.15 2.86 2gidA1 PHE 166 HB3 -1.06 0.10 -0.11 -0.04 3.06 1.96 2gidA1 PHE 166 HD2 -0.21 -0.02 -0.37 -0.04 7.28 6.63 2gidA1 PHE 166 HE2 -0.02 0.07 -0.22 -0.04 7.38 7.17 2gidA1 PHE 166 HZ -0.03 0.19 -0.09 -0.04 7.32 7.35 2gidA1 THR 167 H -0.25 0.94 0.37 -0.55 8.28 8.78 2gidA1 THR 167 HA 0.11 0.11 1.03 -0.75 4.39 4.89 2gidA1 THR 167 HB -0.02 -0.05 -0.08 -0.04 4.32 4.14 2gidA1 THR 167 HG23 -0.04 -0.02 -0.24 -0.04 1.22 0.88 2gidA1 LEU 168 H 0.14 0.51 0.11 -0.55 8.37 8.57 2gidA1 LEU 168 HA 0.02 0.19 0.99 -0.75 4.35 4.79 2gidA1 LEU 168 HB2 0.31 0.05 -0.05 -0.04 1.64 1.92 2gidA1 LEU 168 HB3 0.22 -0.10 0.18 -0.04 1.64 1.90 2gidA1 LEU 168 HG 0.17 -0.00 -0.09 -0.04 1.64 1.68 2gidA1 LEU 168 HD13 0.30 -0.01 -0.12 -0.04 0.93 1.06 2gidA1 LEU 168 HD23 -0.05 0.00 -0.21 -0.04 0.89 0.59 2gidA1 LYS 169 H -0.12 0.48 0.24 -0.55 8.42 8.46 2gidA1 LYS 169 HA -0.20 0.09 0.83 -0.75 4.32 4.28 2gidA1 LYS 169 HB2 -0.12 -0.00 0.08 -0.04 1.87 1.79 2gidA1 LYS 169 HB3 -0.15 -0.01 0.14 -0.04 1.79 1.73 2gidA1 LYS 169 HG2 -0.19 0.05 -0.10 -0.04 1.46 1.18 2gidA1 LYS 169 HG3 -0.15 -0.03 0.06 -0.04 1.46 1.30 2gidA1 LYS 169 HD2 -0.10 -0.00 -0.05 -0.04 1.69 1.50 2gidA1 LYS 169 HD3 -0.10 -0.00 -0.04 -0.04 1.68 1.50 2gidA1 LYS 169 HE2 -0.09 0.02 -0.02 -0.04 2.99 2.86 2gidA1 LYS 169 HE3 -0.07 -0.00 -0.03 -0.04 2.99 2.85 2gidA1 CYS 170 H -0.44 0.21 0.30 -0.55 8.50 8.02 2gidA1 CYS 170 HA -0.45 0.33 0.99 -0.75 4.58 4.69 2gidA1 CYS 170 HB2 -2.15 0.19 0.10 -0.04 2.97 1.07 2gidA1 CYS 170 HB3 -1.39 -0.10 0.02 -0.04 2.97 1.45 2gidA1 THR 171 H -0.32 0.46 0.28 -0.55 8.28 8.15 2gidA1 THR 171 HA -0.18 0.35 0.82 -0.75 4.39 4.62 2gidA1 THR 171 HB -0.05 -0.02 0.05 -0.04 4.32 4.27 2gidA1 THR 171 HG23 -0.12 0.01 -0.12 -0.04 1.22 0.94 2gidA1 SER 172 H 0.08 0.62 0.24 -0.55 8.46 8.85 2gidA1 SER 172 HA 0.13 0.27 1.18 -0.75 4.49 5.31 2gidA1 SER 172 HB2 0.45 0.01 0.10 -0.04 3.95 4.47 2gidA1 SER 172 HB3 0.28 -0.00 -0.15 -0.04 3.93 4.02 2gidA1 THR 173 H 0.13 0.46 0.19 -0.55 8.28 8.51 2gidA1 THR 173 HA 0.13 0.54 0.62 -0.75 4.39 4.92 2gidA1 THR 173 HB 0.10 -0.04 -0.07 -0.04 4.32 4.26 2gidA1 THR 173 HG23 0.07 -0.03 -0.22 -0.04 1.22 0.99 2gidA1 ARG 174 H 0.09 -0.09 0.38 -0.55 8.46 8.28 2gidA1 ARG 174 HA 0.10 0.20 0.86 -0.75 4.34 4.75 2gidA1 ARG 174 HB2 -0.02 -0.01 0.08 -0.04 1.90 1.91 2gidA1 ARG 174 HB3 -0.15 -0.01 0.04 -0.04 1.80 1.64 2gidA1 ARG 174 HG2 -0.16 -0.04 -0.13 -0.04 1.67 1.30 2gidA1 ARG 174 HG3 0.09 0.00 -0.99 -0.04 1.67 0.72 2gidA1 ARG 174 HD2 0.10 0.03 -0.10 -0.04 3.22 3.20 2gidA1 ARG 174 HD3 0.01 0.01 -0.02 -0.04 3.22 3.18 2gidA1 PRO 175 HA 0.06 0.43 0.43 -0.51 4.44 4.84 2gidA1 PRO 175 HB2 0.05 -0.00 0.07 -0.04 2.28 2.36 2gidA1 PRO 175 HB3 0.10 0.03 0.05 -0.04 2.02 2.16 2gidA1 PRO 175 HG2 0.00 0.01 0.08 -0.04 2.03 2.09 2gidA1 PRO 175 HG3 0.16 0.02 0.08 -0.04 2.03 2.25 2gidA1 PRO 175 HD2 -0.16 0.06 0.22 -0.04 3.68 3.75 2gidA1 PRO 175 HD3 0.33 0.18 0.17 -0.04 3.65 4.28 2gidA1 ASP 188 HA 0.07 -0.16 0.10 -0.75 4.63 3.88 2gidA1 ASP 188 HB2 0.03 -0.01 0.21 -0.04 2.71 2.91 2gidA1 ASP 188 HB3 0.04 -0.05 0.03 -0.04 2.70 2.68 2gidA1 GLU 189 H 0.07 -0.29 0.23 -0.55 8.60 8.07 2gidA1 GLU 189 HA 0.05 0.18 0.91 -0.75 4.29 4.68 2gidA1 GLU 189 HB2 0.02 0.13 -0.00 -0.04 2.09 2.20 2gidA1 GLU 189 HB3 0.05 -0.19 0.31 -0.04 1.99 2.12 2gidA1 GLU 189 HG2 0.09 -0.01 -0.38 -0.04 2.34 2.01 2gidA1 GLU 189 HG3 0.02 0.02 -0.08 -0.04 2.34 2.26 2gidA1 THR 190 H 0.07 0.23 0.03 -0.55 8.28 8.06 2gidA1 THR 190 HA 0.09 0.03 0.39 -0.75 4.39 4.15 2gidA1 THR 190 HB 0.05 0.01 0.03 -0.04 4.32 4.37 2gidA1 THR 190 HG23 0.05 0.01 0.12 -0.04 1.22 1.37 2gidA1 PHE 191 H 0.20 0.30 0.17 -0.55 8.34 8.45 2gidA1 PHE 191 HA 0.05 0.17 0.90 -0.75 4.62 4.99 2gidA1 PHE 191 HB2 0.05 0.02 -0.07 -0.04 3.15 3.11 2gidA1 PHE 191 HB3 0.10 0.15 0.13 -0.04 3.06 3.39 2gidA1 PHE 191 HD2 0.09 -0.02 0.02 -0.04 7.28 7.32 2gidA1 PHE 191 HE2 -0.27 -0.06 -0.03 -0.04 7.38 6.98 2gidA1 PHE 191 HZ -0.18 0.00 -0.05 -0.04 7.32 7.05 2gidA1 GLU 192 H -0.46 0.22 0.17 -0.55 8.60 7.98 2gidA1 GLU 192 HA -0.43 0.17 0.89 -0.75 4.29 4.16 2gidA1 GLU 192 HB2 -0.13 -0.04 0.02 -0.04 2.09 1.90 2gidA1 GLU 192 HB3 -0.20 0.02 0.08 -0.04 1.99 1.85 2gidA1 GLU 192 HG2 -0.16 0.16 0.13 -0.04 2.34 2.43 2gidA1 GLU 192 HG3 -0.08 -0.11 -0.49 -0.04 2.34 1.62 2gidA1 TRP 193 H -0.51 0.38 0.13 -0.55 7.97 7.42 2gidA1 TRP 193 HA -0.25 0.06 0.47 -0.75 4.62 4.15 2gidA1 TRP 193 HB2 -0.39 0.01 -0.10 -0.04 3.23 2.72 2gidA1 TRP 193 HB3 -0.71 0.16 0.03 -0.04 3.23 2.67 2gidA1 TRP 193 HD1 -1.33 -0.02 -0.65 -0.04 7.22 5.18 2gidA1 TRP 193 HE1 -0.14 -0.02 -0.16 -0.04 10.20 9.84 2gidA1 TRP 193 HE3 0.06 0.02 -0.20 -0.04 7.59 7.44 2gidA1 TRP 193 HZ2 -0.02 -0.08 -0.12 -0.04 7.44 7.18 2gidA1 TRP 193 HZ3 0.17 0.04 -0.15 -0.04 7.13 7.15 2gidA1 TRP 193 HH2 0.05 0.01 -0.12 -0.04 7.19 7.09 2gidA1 THR 194 H 0.05 0.23 0.07 -0.55 8.28 8.09 2gidA1 THR 194 HA -0.06 0.35 1.04 -0.75 4.39 4.97 2gidA1 THR 194 HB -0.00 -0.01 0.16 -0.04 4.32 4.43 2gidA1 THR 194 HG23 0.00 -0.01 -0.19 -0.04 1.22 0.98 2gidA1 VAL 195 H 0.20 0.50 0.14 -0.55 8.24 8.52 2gidA1 VAL 195 HA 0.17 0.11 0.76 -0.75 4.13 4.41 2gidA1 VAL 195 HB 0.48 -0.00 0.11 -0.04 2.12 2.67 2gidA1 VAL 195 HG13 0.35 0.02 -0.18 -0.04 0.97 1.12 2gidA1 VAL 195 HG23 0.47 -0.00 -0.13 -0.04 0.95 1.24 2gidA1 GLU 196 H 0.23 0.15 0.17 -0.55 8.60 8.60 2gidA1 GLU 196 HA 0.28 0.12 0.87 -0.75 4.29 4.80 2gidA1 GLU 196 HB2 0.04 -0.04 0.04 -0.04 2.09 2.09 2gidA1 GLU 196 HB3 0.12 0.04 0.01 -0.04 1.99 2.12 2gidA1 GLU 196 HG2 0.08 -0.03 -0.18 -0.04 2.34 2.16 2gidA1 GLU 196 HG3 0.03 0.01 -0.01 -0.04 2.34 2.33 2gidA1 PHE 197 H 0.42 1.08 0.41 -0.55 8.34 9.70 2gidA1 PHE 197 HA 0.25 0.09 0.84 -0.75 4.62 5.04 2gidA1 PHE 197 HB2 0.36 -0.03 0.08 -0.04 3.15 3.51 2gidA1 PHE 197 HB3 0.29 0.04 -0.18 -0.04 3.06 3.17 2gidA1 PHE 197 HD2 0.28 0.04 -0.58 -0.04 7.28 6.97 2gidA1 PHE 197 HE2 0.24 0.01 -0.15 -0.04 7.38 7.45 2gidA1 PHE 197 HZ 0.12 -0.03 -0.13 -0.04 7.32 7.25 2gidA1 ASP 198 H 0.21 0.07 0.08 -0.55 8.40 8.21 2gidA1 ASP 198 HA 0.13 0.23 0.74 -0.75 4.63 4.97 2gidA1 ASP 198 HB2 0.08 -0.03 0.20 -0.04 2.71 2.92 2gidA1 ASP 198 HB3 0.10 0.07 0.07 -0.04 2.70 2.91 2gidA1 VAL 199 H 0.08 0.14 0.13 -0.55 8.24 8.03 2gidA1 VAL 199 HA 0.14 0.39 0.36 -0.75 4.13 4.26 2gidA1 VAL 199 HB 0.02 -0.13 0.15 -0.04 2.12 2.13 2gidA1 VAL 199 HG13 -0.04 0.03 -0.02 -0.04 0.97 0.90 2gidA1 VAL 199 HG23 0.03 0.03 0.08 -0.04 0.95 1.06 2gidA1 ALA 200 H 0.06 0.07 -0.02 -0.55 8.40 7.96 2gidA1 ALA 200 HA 0.04 0.09 0.39 -0.75 4.34 4.10 2gidA1 ALA 200 HB3 0.03 -0.00 0.09 -0.04 1.41 1.49 2gidA1 GLU 201 H 0.11 -0.05 -0.19 -0.55 8.60 7.92 2gidA1 GLU 201 HA 0.14 0.07 0.35 -0.75 4.29 4.10 2gidA1 GLU 201 HB2 0.23 -0.00 0.05 -0.04 2.09 2.33 2gidA1 GLU 201 HB3 -0.03 0.06 0.11 -0.04 1.99 2.08 2gidA1 GLU 201 HG2 0.04 0.02 0.08 -0.04 2.34 2.44 2gidA1 GLU 201 HG3 0.12 -0.14 0.04 -0.04 2.34 2.32 2gidA1 SER 202 H 0.28 0.70 -0.26 -0.55 8.46 8.63 2gidA1 SER 202 HA 0.47 -0.06 0.37 -0.75 4.49 4.51 2gidA1 SER 202 HB2 0.32 0.14 0.15 -0.04 3.95 4.52 2gidA1 SER 202 HB3 0.56 -0.09 -0.08 -0.04 3.93 4.29 2gidA1 LEU 203 H 0.16 0.63 -0.08 -0.55 8.37 8.53 2gidA1 LEU 203 HA 0.11 0.00 0.32 -0.75 4.35 4.02 2gidA1 LEU 203 HB2 0.07 0.07 0.13 -0.04 1.64 1.87 2gidA1 LEU 203 HB3 0.04 0.09 0.20 -0.04 1.64 1.93 2gidA1 LEU 203 HG 0.05 -0.00 0.05 -0.04 1.64 1.70 2gidA1 LEU 203 HD13 0.00 -0.02 0.02 -0.04 0.93 0.89 2gidA1 LEU 203 HD23 0.01 -0.03 0.07 -0.04 0.89 0.91 2gidA1 LEU 205 HA -0.02 -0.09 0.25 -0.75 4.35 3.74 2gidA1 LEU 205 HB2 0.58 0.08 0.07 -0.04 1.64 2.33 2gidA1 LEU 205 HB3 0.18 0.02 0.00 -0.04 1.64 1.80 2gidA1 LEU 205 HG 0.17 -0.08 -0.21 -0.04 1.64 1.47 2gidA1 LEU 205 HD13 0.53 -0.01 -0.06 -0.04 0.93 1.35 2gidA1 LEU 205 HD23 -0.28 -0.01 -0.14 -0.04 0.89 0.42 2gidA1 GLN 206 H 0.08 0.58 -0.58 -0.55 8.47 8.01 2gidA1 GLN 206 HA 0.05 -0.11 0.24 -0.75 4.36 3.79 2gidA1 GLN 206 HB2 0.07 0.25 0.12 -0.04 2.15 2.55 2gidA1 GLN 206 HB3 0.05 0.08 0.14 -0.04 2.02 2.25 2gidA1 GLN 206 HG2 0.03 -0.08 0.01 -0.04 2.40 2.32 2gidA1 GLN 206 HG3 0.06 0.04 -0.06 -0.04 2.39 2.39 2gidA1 GLN 206 HE21 0.01 -0.08 -0.12 -0.04 6.97 6.75 2gidA1 GLN 206 HE22 0.04 0.05 -0.08 -0.04 7.69 7.66 2gidA1 ARG 207 H -0.00 0.64 0.08 -0.55 8.46 8.62 2gidA1 ARG 207 HA -0.01 -0.02 0.46 -0.75 4.34 4.02 2gidA1 ARG 207 HB2 -0.04 -0.04 0.06 -0.04 1.90 1.83 2gidA1 ARG 207 HB3 -0.03 -0.06 0.02 -0.04 1.80 1.69 2gidA1 ARG 207 HG2 -0.02 0.32 0.09 -0.04 1.67 2.02 2gidA1 ARG 207 HG3 -0.02 -0.06 0.02 -0.04 1.67 1.57 2gidA1 ARG 207 HD2 0.01 -0.02 -0.04 -0.04 3.22 3.12 2gidA1 ARG 207 HD3 -0.00 -0.02 0.02 -0.04 3.22 3.18 2gidA1 PHE 208 H 0.00 0.15 -0.12 -0.55 8.34 7.81 2gidA1 PHE 208 HA -0.03 -0.04 0.26 -0.75 4.62 4.05 2gidA1 PHE 208 HB2 -0.33 -0.02 0.03 -0.04 3.15 2.79 2gidA1 PHE 208 HB3 -0.09 0.17 0.14 -0.04 3.06 3.24 2gidA1 PHE 208 HD2 0.15 0.01 -0.22 -0.04 7.28 7.18 2gidA1 PHE 208 HE2 0.16 0.00 -0.40 -0.04 7.38 7.11 2gidA1 PHE 208 HZ 0.20 -0.05 -0.46 -0.04 7.32 6.96 2gidA1 LEU 209 H 0.27 0.71 -0.24 -0.55 8.37 8.57 2gidA1 LEU 209 HA 0.13 -0.03 0.32 -0.75 4.35 4.01 2gidA1 LEU 209 HB2 0.12 0.11 0.02 -0.04 1.64 1.85 2gidA1 LEU 209 HB3 0.11 -0.03 -0.01 -0.04 1.64 1.67 2gidA1 LEU 209 HG 0.37 0.10 -0.10 -0.04 1.64 1.97 2gidA1 LEU 209 HD13 0.12 -0.02 -0.12 -0.04 0.93 0.87 2gidA1 LEU 209 HD23 0.35 -0.02 -0.10 -0.04 0.89 1.08 2gidA1 THR 210 H 0.03 0.66 0.07 -0.55 8.28 8.50 2gidA1 THR 210 HA 0.03 -0.05 0.38 -0.75 4.39 4.00 2gidA1 THR 210 HB -0.03 0.02 0.20 -0.04 4.32 4.46 2gidA1 THR 210 HG23 -0.04 -0.04 -0.02 -0.04 1.22 1.08 2gidA1 GLN 211 H -0.04 0.61 -0.11 -0.55 8.47 8.38 2gidA1 GLN 211 HA 0.07 -0.08 0.38 -0.75 4.36 3.97 2gidA1 GLN 211 HB2 -0.17 0.36 0.11 -0.04 2.15 2.41 2gidA1 GLN 211 HB3 0.01 -0.07 -0.01 -0.04 2.02 1.92 2gidA1 GLN 211 HG2 -0.04 0.02 -0.00 -0.04 2.40 2.34 2gidA1 GLN 211 HG3 -0.04 -0.02 -0.06 -0.04 2.39 2.23 2gidA1 GLN 211 HE21 -0.11 -0.02 -0.02 -0.04 6.97 6.79 2gidA1 GLN 211 HE22 -0.09 0.00 -0.02 -0.04 7.69 7.54 2gidA1 ALA 212 H -0.12 0.51 -0.21 -0.55 8.40 8.03 2gidA1 ALA 212 HA -0.12 -0.05 0.44 -0.75 4.34 3.86 2gidA1 ALA 212 HB3 0.06 0.03 0.10 -0.04 1.41 1.56 2gidA1 LEU 213 H 0.06 0.59 -0.06 -0.55 8.37 8.42 2gidA1 LEU 213 HA 0.10 0.03 0.63 -0.75 4.35 4.36 2gidA1 LEU 213 HB2 0.07 -0.01 0.03 -0.04 1.64 1.69 2gidA1 LEU 213 HB3 0.07 0.06 0.11 -0.04 1.64 1.84 2gidA1 LEU 213 HG 0.09 -0.04 -0.05 -0.04 1.64 1.59 2gidA1 LEU 213 HD13 0.07 -0.01 0.04 -0.04 0.93 0.98 2gidA1 LEU 213 HD23 0.06 -0.01 -0.05 -0.04 0.89 0.84 2gidA1 HIS 214 H 0.13 0.85 0.12 -0.55 8.41 8.97 2gidA1 HIS 214 HA -0.03 -0.04 0.30 -0.75 4.63 4.11 2gidA1 HIS 214 HB2 -0.14 -0.00 0.03 -0.04 3.26 3.11 2gidA1 HIS 214 HB3 -0.12 0.05 0.14 -0.04 3.20 3.23 2gidA1 HIS 214 HD2 -0.80 0.03 -0.16 -0.04 6.97 6.00 2gidA1 HIS 214 HE1 -0.83 -0.03 -0.04 -0.04 7.75 6.81 2gidA1 TYR 215 H 0.24 0.65 -0.10 -0.55 8.29 8.54 2gidA1 TYR 215 HA 0.00 0.11 0.50 -0.75 4.56 4.42 2gidA1 TYR 215 HB2 -0.07 0.23 0.18 -0.04 3.06 3.36 2gidA1 TYR 215 HB3 -0.06 -0.06 0.01 -0.04 2.98 2.83 2gidA1 TYR 215 HD2 -0.00 0.08 0.09 -0.04 7.15 7.28 2gidA1 TYR 215 HE2 0.01 -0.02 0.02 -0.04 6.85 6.83 2gidA1 ASN 216 H 0.13 0.44 -0.17 -0.55 8.53 8.39 2gidA1 ASN 216 HA 0.08 -0.01 0.46 -0.75 4.76 4.54 2gidA1 ASN 216 HB2 0.12 0.21 0.31 -0.04 2.88 3.48 2gidA1 ASN 216 HB3 0.09 -0.08 0.03 -0.04 2.79 2.79 2gidA1 ASN 216 HD21 0.24 -0.20 0.10 -0.04 7.03 7.13 2gidA1 ASN 216 HD22 0.10 0.03 0.11 -0.04 7.74 7.94 2gidA1 THR 217 H 0.08 0.63 -0.04 -0.55 8.28 8.40 2gidA1 THR 217 HA 0.00 -0.02 0.37 -0.75 4.39 3.99 2gidA1 THR 217 HB 0.02 -0.10 0.13 -0.04 4.32 4.33 2gidA1 THR 217 HG23 0.08 0.08 0.09 -0.04 1.22 1.42 2gidA1 GLY 218 H 0.00 0.39 -0.91 -0.55 8.43 7.37 2gidA1 GLY 218 HA2 -0.09 0.01 0.32 -0.51 4.01 3.74 2gidA1 GLY 218 HA3 -0.28 0.04 0.86 -0.51 4.01 4.12 2gidA1 PHE 219 H -0.60 0.15 0.08 -0.55 8.34 7.42 2gidA1 PHE 219 HA -0.16 -0.03 0.36 -0.75 4.62 4.03 2gidA1 PHE 219 HB2 -0.82 0.27 -0.27 -0.04 3.15 2.29 2gidA1 PHE 219 HB3 -0.47 -0.04 0.02 -0.04 3.06 2.52 2gidA1 PHE 219 HD2 -0.29 0.25 -0.05 -0.04 7.28 7.14 2gidA1 PHE 219 HE2 -0.07 -0.01 -0.03 -0.04 7.38 7.23 2gidA1 PHE 219 HZ -0.04 -0.02 -0.02 -0.04 7.32 7.20 2gidA1 ALA 220 H -0.02 1.07 -0.29 -0.55 8.40 8.61 2gidA1 ALA 220 HA 0.07 0.06 0.54 -0.75 4.34 4.26 2gidA1 ALA 220 HB3 0.26 -0.00 0.13 -0.04 1.41 1.76 2gidA1 ARG 221 H -0.02 -0.02 -0.52 -0.55 8.46 7.34 2gidA1 ARG 221 HA 0.01 0.14 0.24 -0.75 4.34 3.98 2gidA1 ARG 221 HB2 -0.05 -0.01 -0.03 -0.04 1.90 1.76 2gidA1 ARG 221 HB3 -0.02 0.01 0.01 -0.04 1.80 1.76 2gidA1 ARG 221 HG2 -0.02 0.03 -0.04 -0.04 1.67 1.60 2gidA1 ARG 221 HG3 -0.02 -0.04 -0.10 -0.04 1.67 1.47 2gidA1 ARG 221 HD2 -0.11 -0.07 0.01 -0.04 3.22 3.00 2gidA1 ARG 221 HD3 -0.06 -0.00 0.01 -0.04 3.22 3.12