============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 38 rings ring int. center anis. iso. HIS 17 0.900 43.228 4.747 30.911 -99.200 -91.000 HIS 18 0.900 41.015 9.036 35.818 -99.200 -91.000 HIS 56 0.900 27.305 47.666 35.889 -99.200 -91.000 HIS 75 0.900 3.184 58.877 35.262 -99.200 -91.000 PHE 79 1.000 11.676 58.104 37.540 -99.200 -91.000 TRP 84 1.040 20.331 56.331 33.150 -99.200 -91.000 TRP6 84 1.020 19.338 58.432 32.943 -99.200 -91.000 PHE 87 1.000 14.731 55.385 33.154 -99.200 -91.000 PHE 94 1.000 0.558 55.725 34.355 -99.200 -91.000 TYR 98 0.840 -1.986 68.852 24.768 -99.200 -91.000 TYR 100 0.840 5.103 62.576 24.406 -99.200 -91.000 TYR 105 0.840 9.905 57.278 22.176 -99.200 -91.000 PHE 120 1.000 15.450 71.978 32.371 -99.200 -91.000 PHE 125 1.000 15.534 79.987 26.714 -99.200 -91.000 TRP 127 1.040 9.791 82.352 26.584 -99.200 -91.000 TRP6 127 1.020 10.788 81.868 24.528 -99.200 -91.000 PHE 147 1.000 2.412 71.415 27.946 -99.200 -91.000 PHE 148 1.000 4.473 66.837 28.329 -99.200 -91.000 TRP 153 1.040 0.468 75.577 24.878 -99.200 -91.000 TRP6 153 1.020 -1.150 74.002 25.376 -99.200 -91.000 TYR 161 0.840 2.565 83.165 19.895 -99.200 -91.000 PHE 174 1.000 27.821 72.731 30.707 -99.200 -91.000 TYR 178 0.840 19.252 75.035 25.077 -99.200 -91.000 TRP 180 1.040 13.446 72.573 19.935 -99.200 -91.000 TRP6 180 1.020 12.286 72.621 17.911 -99.200 -91.000 HIS 183 0.900 -1.496 72.949 20.352 -99.200 -91.000 HIS 184 0.900 1.787 69.186 14.693 -99.200 -91.000 TYR 195 0.840 -0.714 78.332 19.413 -99.200 -91.000 TRP 222 1.040 -11.631 62.607 23.727 -99.200 -91.000 TRP6 222 1.020 -12.296 64.751 23.056 -99.200 -91.000 TYR 233 0.840 10.168 68.517 15.924 -99.200 -91.000 TRP 234 1.040 16.610 65.214 19.337 -99.200 -91.000 TRP6 234 1.020 18.837 65.114 18.714 -99.200 -91.000 TYR 257 0.840 22.288 74.058 30.479 -99.200 -91.000 PHE 258 1.000 16.454 67.778 30.060 -99.200 -91.000 PHE 294 1.000 31.628 30.791 24.014 -99.200 -91.000 TYR 302 0.840 25.032 48.718 31.594 -99.200 -91.000 TYR 308 0.840 21.913 34.717 22.572 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 4hmgA1 GLN 1 HA 0.00 -0.06 0.21 -0.75 4.36 3.76 4hmgA1 GLN 1 HB2 0.00 -0.01 0.06 -0.04 2.15 2.16 4hmgA1 GLN 1 HB3 0.00 -0.14 0.12 -0.04 2.02 1.96 4hmgA1 GLN 1 HG2 0.00 0.00 -0.04 -0.04 2.40 2.32 4hmgA1 GLN 1 HG3 0.00 -0.01 -0.01 -0.04 2.39 2.33 4hmgA1 GLN 1 HE21 0.00 -0.03 -0.09 -0.04 6.97 6.81 4hmgA1 GLN 1 HE22 0.00 0.00 -0.10 -0.04 7.69 7.55 4hmgA1 ASP 2 H 0.00 0.01 0.06 -0.55 8.40 7.92 4hmgA1 ASP 2 HA 0.00 0.05 0.53 -0.75 4.63 4.46 4hmgA1 ASP 2 HB2 0.00 -0.04 0.13 -0.04 2.71 2.76 4hmgA1 ASP 2 HB3 0.00 0.06 -0.00 -0.04 2.70 2.72 4hmgA1 LEU 3 H 0.00 0.09 0.14 -0.55 8.37 8.05 4hmgA1 LEU 3 HA 0.00 0.29 0.87 -0.75 4.35 4.75 4hmgA1 LEU 3 HB2 0.00 -0.01 -0.05 -0.04 1.64 1.54 4hmgA1 LEU 3 HB3 0.00 -0.06 -0.01 -0.04 1.64 1.53 4hmgA1 LEU 3 HG 0.00 0.10 0.04 -0.04 1.64 1.74 4hmgA1 LEU 3 HD13 0.00 0.01 0.02 -0.04 0.93 0.91 4hmgA1 LEU 3 HD23 0.00 -0.02 -0.03 -0.04 0.89 0.80 4hmgA1 PRO 4 HA 0.00 -0.00 0.55 -0.51 4.44 4.47 4hmgA1 PRO 4 HB2 0.00 0.03 0.08 -0.04 2.28 2.36 4hmgA1 PRO 4 HB3 0.00 0.02 0.12 -0.04 2.02 2.12 4hmgA1 PRO 4 HG2 0.00 -0.00 0.13 -0.04 2.03 2.12 4hmgA1 PRO 4 HG3 0.00 0.04 0.09 -0.04 2.03 2.12 4hmgA1 PRO 4 HD2 0.00 0.11 0.24 -0.04 3.68 3.99 4hmgA1 PRO 4 HD3 0.00 0.16 0.08 -0.04 3.65 3.85 4hmgA1 GLY 5 H 0.00 0.12 0.31 -0.55 8.43 8.32 4hmgA1 GLY 5 HA2 0.00 0.07 0.65 -0.51 4.01 4.22 4hmgA1 GLY 5 HA3 0.00 0.01 0.40 -0.51 4.01 3.91 4hmgA1 ASN 6 H 0.00 0.12 0.15 -0.55 8.53 8.26 4hmgA1 ASN 6 HA 0.00 0.19 0.67 -0.75 4.76 4.87 4hmgA1 ASN 6 HB2 0.00 0.00 0.17 -0.04 2.88 3.01 4hmgA1 ASN 6 HB3 0.00 0.04 0.05 -0.04 2.79 2.83 4hmgA1 ASN 6 HD21 0.00 -0.01 -0.01 -0.04 7.03 6.96 4hmgA1 ASN 6 HD22 0.00 0.01 0.02 -0.04 7.74 7.73 4hmgA1 ASP 7 H 0.00 0.15 -0.21 -0.55 8.40 7.79 4hmgA1 ASP 7 HA 0.00 0.16 0.76 -0.75 4.63 4.80 4hmgA1 ASP 7 HB2 0.00 0.01 -0.09 -0.04 2.71 2.58 4hmgA1 ASP 7 HB3 0.00 -0.03 0.01 -0.04 2.70 2.64 4hmgA1 ASN 8 H 0.00 0.25 0.09 -0.55 8.53 8.33 4hmgA1 ASN 8 HA 0.00 0.11 0.70 -0.75 4.76 4.81 4hmgA1 ASN 8 HB2 0.00 0.02 -0.02 -0.04 2.88 2.84 4hmgA1 ASN 8 HB3 0.00 0.08 -0.24 -0.04 2.79 2.60 4hmgA1 ASN 8 HD21 0.00 -0.01 -0.02 -0.04 7.03 6.97 4hmgA1 ASN 8 HD22 0.00 0.01 -0.13 -0.04 7.74 7.58 4hmgA1 SER 9 H 0.00 0.28 0.15 -0.55 8.46 8.34 4hmgA1 SER 9 HA 0.00 0.15 0.97 -0.75 4.49 4.85 4hmgA1 SER 9 HB2 0.00 -0.09 -0.21 -0.04 3.95 3.61 4hmgA1 SER 9 HB3 -0.00 0.02 -0.01 -0.04 3.93 3.90 4hmgA1 THR 10 H 0.00 0.15 0.17 -0.55 8.28 8.05 4hmgA1 THR 10 HA 0.00 0.17 0.86 -0.75 4.39 4.67 4hmgA1 THR 10 HB 0.00 0.06 0.15 -0.04 4.32 4.49 4hmgA1 THR 10 HG23 0.00 0.00 -0.13 -0.04 1.22 1.05 4hmgA1 ALA 11 H 0.00 0.24 0.21 -0.55 8.40 8.31 4hmgA1 ALA 11 HA -0.00 0.18 0.75 -0.75 4.34 4.51 4hmgA1 ALA 11 HB3 -0.00 0.01 -0.02 -0.04 1.41 1.36 4hmgA1 THR 12 H -0.00 0.27 0.15 -0.55 8.28 8.14 4hmgA1 THR 12 HA -0.00 0.17 0.85 -0.75 4.39 4.66 4hmgA1 THR 12 HB -0.00 -0.02 0.08 -0.04 4.32 4.34 4hmgA1 THR 12 HG23 -0.00 0.01 -0.12 -0.04 1.22 1.06 4hmgA1 LEU 13 H 0.00 0.26 0.13 -0.55 8.37 8.21 4hmgA1 LEU 13 HA -0.00 0.18 0.87 -0.75 4.35 4.65 4hmgA1 LEU 13 HB2 0.00 -0.04 0.04 -0.04 1.64 1.60 4hmgA1 LEU 13 HB3 0.00 0.01 -0.06 -0.04 1.64 1.54 4hmgA1 LEU 13 HG 0.00 -0.01 -0.04 -0.04 1.64 1.56 4hmgA1 LEU 13 HD13 0.00 -0.00 -0.06 -0.04 0.93 0.83 4hmgA1 LEU 13 HD23 -0.00 0.02 0.03 -0.04 0.89 0.90 4hmgA1 CYS 14 H -0.00 0.24 0.10 -0.55 8.50 8.29 4hmgA1 CYS 14 HA 0.00 0.20 1.04 -0.75 4.58 5.07 4hmgA1 CYS 14 HB2 -0.01 -0.03 0.05 -0.04 2.97 2.93 4hmgA1 CYS 14 HB3 -0.01 0.12 0.03 -0.04 2.97 3.07 4hmgA1 LEU 15 H 0.01 0.13 0.14 -0.55 8.37 8.10 4hmgA1 LEU 15 HA 0.00 0.16 0.87 -0.75 4.35 4.63 4hmgA1 LEU 15 HB2 0.01 -0.01 0.12 -0.04 1.64 1.72 4hmgA1 LEU 15 HB3 0.02 0.05 0.11 -0.04 1.64 1.77 4hmgA1 LEU 15 HG 0.01 0.05 -0.03 -0.04 1.64 1.62 4hmgA1 LEU 15 HD13 0.01 -0.03 -0.14 -0.04 0.93 0.72 4hmgA1 LEU 15 HD23 0.01 0.01 0.01 -0.04 0.89 0.87 4hmgA1 GLY 16 H 0.01 0.33 0.23 -0.55 8.43 8.46 4hmgA1 GLY 16 HA2 0.00 0.08 0.33 -0.51 4.01 3.92 4hmgA1 GLY 16 HA3 -0.06 0.06 0.38 -0.51 4.01 3.88 4hmgA1 HIS 17 H -0.39 0.34 0.22 -0.55 8.41 8.03 4hmgA1 HIS 17 HA -0.01 0.12 0.86 -0.75 4.63 4.85 4hmgA1 HIS 17 HB2 0.02 -0.00 0.09 -0.04 3.26 3.33 4hmgA1 HIS 17 HB3 -0.00 0.00 -0.07 -0.04 3.20 3.08 4hmgA1 HIS 17 HD2 0.01 -0.05 -0.09 -0.04 6.97 6.80 4hmgA1 HIS 17 HE1 0.03 0.00 0.01 -0.04 7.75 7.75 4hmgA1 HIS 18 H 0.07 0.06 0.13 -0.55 8.41 8.13 4hmgA1 HIS 18 HA -0.01 0.09 0.42 -0.75 4.63 4.37 4hmgA1 HIS 18 HB2 0.02 0.04 0.14 -0.04 3.26 3.43 4hmgA1 HIS 18 HB3 0.03 -0.02 0.12 -0.04 3.20 3.29 4hmgA1 HIS 18 HD2 0.02 0.02 -0.03 -0.04 6.97 6.94 4hmgA1 HIS 18 HE1 0.03 -0.10 -0.07 -0.04 7.75 7.57 4hmgA1 ALA 19 H 0.01 0.41 0.26 -0.55 8.40 8.52 4hmgA1 ALA 19 HA -0.04 0.10 0.50 -0.75 4.34 4.15 4hmgA1 ALA 19 HB3 0.01 0.03 -0.13 -0.04 1.41 1.28 4hmgA1 VAL 20 H -0.09 0.21 0.08 -0.55 8.24 7.89 4hmgA1 VAL 20 HA -0.07 0.22 0.87 -0.75 4.13 4.39 4hmgA1 VAL 20 HB -0.06 0.00 0.06 -0.04 2.12 2.08 4hmgA1 VAL 20 HG13 -0.18 0.01 -0.11 -0.04 0.97 0.65 4hmgA1 VAL 20 HG23 -0.06 0.01 -0.26 -0.04 0.95 0.59 4hmgA1 PRO 21 HA -0.02 0.10 0.40 -0.51 4.44 4.42 4hmgA1 PRO 21 HB2 -0.01 0.18 0.06 -0.04 2.28 2.47 4hmgA1 PRO 21 HB3 -0.01 -0.10 0.08 -0.04 2.02 1.95 4hmgA1 PRO 21 HG2 -0.02 0.09 0.07 -0.04 2.03 2.13 4hmgA1 PRO 21 HG3 -0.01 0.01 0.09 -0.04 2.03 2.08 4hmgA1 PRO 21 HD2 -0.03 0.13 0.21 -0.04 3.68 3.95 4hmgA1 PRO 21 HD3 -0.02 0.12 0.17 -0.04 3.65 3.87 4hmgA1 ASN 22 H -0.02 0.06 -0.37 -0.55 8.53 7.65 4hmgA1 ASN 22 HA -0.01 0.17 0.71 -0.75 4.76 4.88 4hmgA1 ASN 22 HB2 -0.01 0.05 0.06 -0.04 2.88 2.94 4hmgA1 ASN 22 HB3 -0.01 0.01 -0.07 -0.04 2.79 2.67 4hmgA1 ASN 22 HD21 -0.01 -0.02 0.05 -0.04 7.03 7.01 4hmgA1 ASN 22 HD22 -0.01 0.03 0.04 -0.04 7.74 7.76 4hmgA1 GLY 23 H -0.01 0.13 -0.06 -0.55 8.43 7.94 4hmgA1 GLY 23 HA2 -0.02 0.16 0.54 -0.51 4.01 4.18 4hmgA1 GLY 23 HA3 -0.01 -0.03 0.22 -0.51 4.01 3.68 4hmgA1 THR 24 H -0.00 0.57 0.19 -0.55 8.28 8.49 4hmgA1 THR 24 HA -0.00 0.17 0.83 -0.75 4.39 4.64 4hmgA1 THR 24 HB 0.00 -0.10 -0.13 -0.04 4.32 4.04 4hmgA1 THR 24 HG23 0.00 0.06 -0.12 -0.04 1.22 1.12 4hmgA1 LEU 25 H -0.00 0.15 0.08 -0.55 8.37 8.05 4hmgA1 LEU 25 HA -0.00 0.20 0.69 -0.75 4.35 4.48 4hmgA1 LEU 25 HB2 -0.00 -0.01 0.06 -0.04 1.64 1.65 4hmgA1 LEU 25 HB3 -0.00 -0.01 -0.03 -0.04 1.64 1.56 4hmgA1 LEU 25 HG -0.00 -0.02 -0.10 -0.04 1.64 1.48 4hmgA1 LEU 25 HD13 -0.00 0.01 -0.06 -0.04 0.93 0.84 4hmgA1 LEU 25 HD23 -0.00 -0.00 -0.29 -0.04 0.89 0.56 4hmgA1 VAL 26 H -0.00 0.54 0.38 -0.55 8.24 8.61 4hmgA1 VAL 26 HA -0.00 0.07 0.67 -0.75 4.13 4.11 4hmgA1 VAL 26 HB 0.00 0.02 -0.10 -0.04 2.12 2.00 4hmgA1 VAL 26 HG13 0.00 0.00 -0.10 -0.04 0.97 0.84 4hmgA1 VAL 26 HG23 0.00 0.06 -0.18 -0.04 0.95 0.80 4hmgA1 LYS 27 H -0.00 0.14 0.18 -0.55 8.42 8.18 4hmgA1 LYS 27 HA -0.01 0.13 0.60 -0.75 4.32 4.29 4hmgA1 LYS 27 HB2 -0.01 -0.07 0.14 -0.04 1.87 1.89 4hmgA1 LYS 27 HB3 -0.01 0.14 0.07 -0.04 1.79 1.94 4hmgA1 LYS 27 HG2 -0.01 0.03 0.16 -0.04 1.46 1.60 4hmgA1 LYS 27 HG3 -0.01 -0.01 0.00 -0.04 1.46 1.40 4hmgA1 LYS 27 HD2 -0.02 -0.07 0.05 -0.04 1.69 1.62 4hmgA1 LYS 27 HD3 -0.02 0.02 0.04 -0.04 1.68 1.67 4hmgA1 LYS 27 HE2 -0.02 0.01 0.04 -0.04 2.99 2.98 4hmgA1 LYS 27 HE3 -0.02 0.00 0.03 -0.04 2.99 2.97 4hmgA1 THR 28 H -0.01 0.71 0.25 -0.55 8.28 8.68 4hmgA1 THR 28 HA -0.00 0.22 0.80 -0.75 4.39 4.65 4hmgA1 THR 28 HB -0.00 -0.13 0.22 -0.04 4.32 4.36 4hmgA1 THR 28 HG23 -0.00 0.03 -0.24 -0.04 1.22 0.97 4hmgA1 ILE 29 H -0.00 0.12 0.17 -0.55 8.25 7.99 4hmgA1 ILE 29 HA -0.01 0.13 0.56 -0.75 4.18 4.12 4hmgA1 ILE 29 HB -0.00 -0.07 0.18 -0.04 1.89 1.96 4hmgA1 ILE 29 HG12 -0.00 -0.03 0.04 -0.04 1.49 1.45 4hmgA1 ILE 29 HG13 -0.00 0.02 0.05 -0.04 1.21 1.24 4hmgA1 ILE 29 HG23 -0.00 0.02 -0.08 -0.04 0.93 0.83 4hmgA1 ILE 29 HD13 -0.00 0.02 0.03 -0.04 0.88 0.89 4hmgA1 THR 30 H -0.00 -0.02 0.02 -0.55 8.28 7.73 4hmgA1 THR 30 HA -0.00 0.29 0.87 -0.75 4.39 4.79 4hmgA1 THR 30 HB -0.00 0.03 0.10 -0.04 4.32 4.41 4hmgA1 THR 30 HG23 -0.00 -0.00 -0.07 -0.04 1.22 1.11 4hmgA1 ASP 31 H -0.00 0.06 -0.15 -0.55 8.40 7.75 4hmgA1 ASP 31 HA -0.00 0.27 0.96 -0.75 4.63 5.10 4hmgA1 ASP 31 HB2 -0.00 -0.04 -0.18 -0.04 2.71 2.44 4hmgA1 ASP 31 HB3 -0.00 0.04 -0.01 -0.04 2.70 2.68 4hmgA1 ASP 32 H -0.00 0.15 0.13 -0.55 8.40 8.13 4hmgA1 ASP 32 HA -0.01 0.18 0.90 -0.75 4.63 4.95 4hmgA1 ASP 32 HB2 -0.01 0.02 0.01 -0.04 2.71 2.69 4hmgA1 ASP 32 HB3 -0.01 0.01 0.05 -0.04 2.70 2.72 4hmgA1 GLN 33 H -0.00 0.12 0.01 -0.55 8.47 8.05 4hmgA1 GLN 33 HA -0.00 0.24 0.46 -0.75 4.36 4.31 4hmgA1 GLN 33 HB2 -0.00 -0.05 0.10 -0.04 2.15 2.16 4hmgA1 GLN 33 HB3 -0.00 -0.02 -0.04 -0.04 2.02 1.92 4hmgA1 GLN 33 HG2 -0.00 0.02 -0.04 -0.04 2.40 2.34 4hmgA1 GLN 33 HG3 -0.00 0.02 -0.42 -0.04 2.39 1.95 4hmgA1 GLN 33 HE21 -0.00 -0.00 -0.04 -0.04 6.97 6.89 4hmgA1 GLN 33 HE22 -0.00 0.02 -0.05 -0.04 7.69 7.61 4hmgA1 ILE 34 H -0.00 0.63 0.26 -0.55 8.25 8.59 4hmgA1 ILE 34 HA 0.00 0.12 0.64 -0.75 4.18 4.19 4hmgA1 ILE 34 HB -0.00 -0.06 -0.17 -0.04 1.89 1.62 4hmgA1 ILE 34 HG12 -0.00 0.01 -0.08 -0.04 1.49 1.37 4hmgA1 ILE 34 HG13 0.00 -0.00 0.13 -0.04 1.21 1.30 4hmgA1 ILE 34 HG23 -0.00 0.06 -0.16 -0.04 0.93 0.79 4hmgA1 ILE 34 HD13 -0.00 -0.01 -0.01 -0.04 0.88 0.82 4hmgA1 GLU 35 H 0.00 0.19 0.11 -0.55 8.60 8.36 4hmgA1 GLU 35 HA -0.00 0.27 0.74 -0.75 4.29 4.54 4hmgA1 GLU 35 HB2 0.00 -0.03 -0.02 -0.04 2.09 2.00 4hmgA1 GLU 35 HB3 0.00 0.04 0.17 -0.04 1.99 2.17 4hmgA1 GLU 35 HG2 -0.00 0.06 -0.15 -0.04 2.34 2.20 4hmgA1 GLU 35 HG3 -0.00 -0.01 -0.35 -0.04 2.34 1.94 4hmgA1 VAL 36 H 0.00 0.71 0.35 -0.55 8.24 8.76 4hmgA1 VAL 36 HA 0.01 0.12 1.02 -0.75 4.13 4.52 4hmgA1 VAL 36 HB 0.01 0.02 0.01 -0.04 2.12 2.11 4hmgA1 VAL 36 HG13 0.00 -0.02 -0.19 -0.04 0.97 0.72 4hmgA1 VAL 36 HG23 0.00 -0.02 -0.11 -0.04 0.95 0.78 4hmgA1 THR 37 H 0.01 0.75 0.05 -0.55 8.28 8.55 4hmgA1 THR 37 HA -0.04 0.01 0.37 -0.75 4.39 3.97 4hmgA1 THR 37 HB 0.04 0.20 0.01 -0.04 4.32 4.53 4hmgA1 THR 37 HG23 0.07 -0.01 -0.14 -0.04 1.22 1.10 4hmgA1 ASN 38 H 0.01 0.13 -0.34 -0.55 8.53 7.78 4hmgA1 ASN 38 HA 0.00 0.12 0.46 -0.75 4.76 4.59 4hmgA1 ASN 38 HB2 0.01 0.19 -0.31 -0.04 2.88 2.73 4hmgA1 ASN 38 HB3 0.02 0.00 -0.34 -0.04 2.79 2.43 4hmgA1 ASN 38 HD21 0.02 -0.01 -0.07 -0.04 7.03 6.92 4hmgA1 ASN 38 HD22 0.02 0.09 -0.12 -0.04 7.74 7.70 4hmgA1 ALA 39 H 0.01 0.36 0.16 -0.55 8.40 8.38 4hmgA1 ALA 39 HA 0.01 0.04 0.82 -0.75 4.34 4.46 4hmgA1 ALA 39 HB3 0.01 -0.00 -0.34 -0.04 1.41 1.04 4hmgA1 THR 40 H 0.01 0.59 0.24 -0.55 8.28 8.58 4hmgA1 THR 40 HA 0.01 0.16 0.89 -0.75 4.39 4.69 4hmgA1 THR 40 HB 0.02 -0.03 -0.01 -0.04 4.32 4.25 4hmgA1 THR 40 HG23 0.01 0.05 0.04 -0.04 1.22 1.28 4hmgA1 GLU 41 H 0.01 0.17 0.15 -0.55 8.60 8.39 4hmgA1 GLU 41 HA 0.02 0.07 0.72 -0.75 4.29 4.35 4hmgA1 GLU 41 HB2 0.01 0.01 0.08 -0.04 2.09 2.15 4hmgA1 GLU 41 HB3 0.02 0.02 0.12 -0.04 1.99 2.11 4hmgA1 GLU 41 HG2 0.02 0.10 0.01 -0.04 2.34 2.42 4hmgA1 GLU 41 HG3 0.03 -0.07 -0.23 -0.04 2.34 2.03 4hmgA1 LEU 42 H 0.05 0.56 0.34 -0.55 8.37 8.77 4hmgA1 LEU 42 HA 0.05 0.21 0.94 -0.75 4.35 4.80 4hmgA1 LEU 42 HB2 0.15 0.07 0.10 -0.04 1.64 1.91 4hmgA1 LEU 42 HB3 0.21 -0.04 0.15 -0.04 1.64 1.92 4hmgA1 LEU 42 HG 0.06 -0.01 -0.07 -0.04 1.64 1.58 4hmgA1 LEU 42 HD13 0.13 -0.01 -0.05 -0.04 0.93 0.96 4hmgA1 LEU 42 HD23 0.02 0.02 -0.05 -0.04 0.89 0.85 4hmgA1 VAL 43 H 0.05 0.02 -0.08 -0.55 8.24 7.68 4hmgA1 VAL 43 HA 0.11 0.38 0.82 -0.75 4.13 4.69 4hmgA1 VAL 43 HB 0.02 -0.07 -0.23 -0.04 2.12 1.79 4hmgA1 VAL 43 HG13 0.00 0.04 -0.47 -0.04 0.97 0.50 4hmgA1 VAL 43 HG23 0.03 -0.02 -0.43 -0.04 0.95 0.49 4hmgA1 GLN 44 H 0.06 0.77 0.30 -0.55 8.47 9.05 4hmgA1 GLN 44 HA 0.03 0.01 0.59 -0.75 4.36 4.24 4hmgA1 GLN 44 HB2 0.03 -0.00 0.14 -0.04 2.15 2.28 4hmgA1 GLN 44 HB3 0.04 -0.00 0.23 -0.04 2.02 2.25 4hmgA1 GLN 44 HG2 0.03 0.18 0.09 -0.04 2.40 2.66 4hmgA1 GLN 44 HG3 0.04 -0.10 -0.09 -0.04 2.39 2.19 4hmgA1 GLN 44 HE21 0.02 -0.03 0.09 -0.04 6.97 7.01 4hmgA1 GLN 44 HE22 0.03 0.23 0.21 -0.04 7.69 8.12 4hmgA1 SER 45 H 0.03 0.15 0.17 -0.55 8.46 8.26 4hmgA1 SER 45 HA 0.04 0.06 0.83 -0.75 4.49 4.67 4hmgA1 SER 45 HB2 0.02 -0.00 0.17 -0.04 3.95 4.10 4hmgA1 SER 45 HB3 0.02 0.07 -0.18 -0.04 3.93 3.80 4hmgA1 SER 46 H 0.03 0.26 0.05 -0.55 8.46 8.25 4hmgA1 SER 46 HA 0.03 0.13 0.67 -0.75 4.49 4.57 4hmgA1 SER 46 HB2 0.02 0.10 0.02 -0.04 3.95 4.05 4hmgA1 SER 46 HB3 0.02 0.12 -0.06 -0.04 3.93 3.96 4hmgA1 SER 47 H 0.02 0.21 0.14 -0.55 8.46 8.30 4hmgA1 SER 47 HA 0.03 0.23 0.91 -0.75 4.49 4.90 4hmgA1 SER 47 HB2 0.03 -0.04 -0.20 -0.04 3.95 3.70 4hmgA1 SER 47 HB3 0.02 0.04 -0.02 -0.04 3.93 3.94 4hmgA1 THR 48 H 0.02 0.59 0.23 -0.55 8.28 8.58 4hmgA1 THR 48 HA 0.02 0.08 0.52 -0.75 4.39 4.26 4hmgA1 THR 48 HB 0.01 0.01 0.08 -0.04 4.32 4.38 4hmgA1 THR 48 HG23 0.02 0.06 0.02 -0.04 1.22 1.27 4hmgA1 GLY 49 H 0.02 0.10 -0.09 -0.55 8.43 7.92 4hmgA1 GLY 49 HA2 0.01 0.30 0.36 -0.51 4.01 4.17 4hmgA1 GLY 49 HA3 0.01 0.13 0.73 -0.51 4.01 4.38 4hmgA1 LYS 50 H 0.02 0.03 -0.02 -0.55 8.42 7.89 4hmgA1 LYS 50 HA 0.01 0.33 0.94 -0.75 4.32 4.84 4hmgA1 LYS 50 HB2 0.01 -0.10 -0.14 -0.04 1.87 1.61 4hmgA1 LYS 50 HB3 0.01 0.04 -0.26 -0.04 1.79 1.54 4hmgA1 LYS 50 HG2 0.01 0.08 -0.17 -0.04 1.46 1.33 4hmgA1 LYS 50 HG3 0.01 0.03 -0.63 -0.04 1.46 0.82 4hmgA1 LYS 50 HD2 0.01 0.01 -0.14 -0.04 1.69 1.53 4hmgA1 LYS 50 HD3 0.01 -0.06 -0.17 -0.04 1.68 1.41 4hmgA1 LYS 50 HE2 0.01 0.04 -0.08 -0.04 2.99 2.91 4hmgA1 LYS 50 HE3 0.01 -0.04 -0.06 -0.04 2.99 2.86 4hmgA1 ILE 51 H 0.01 0.68 0.03 -0.55 8.25 8.42 4hmgA1 ILE 51 HA 0.03 -0.05 0.65 -0.75 4.18 4.05 4hmgA1 ILE 51 HB 0.00 0.04 -0.07 -0.04 1.89 1.83 4hmgA1 ILE 51 HG12 0.02 -0.00 -0.15 -0.04 1.49 1.31 4hmgA1 ILE 51 HG13 0.01 -0.07 -0.23 -0.04 1.21 0.88 4hmgA1 ILE 51 HG23 0.01 0.01 -0.19 -0.04 0.93 0.72 4hmgA1 ILE 51 HD13 -0.01 0.04 -0.20 -0.04 0.88 0.66 4hmgA1 CYS 52 H 0.04 0.10 0.15 -0.55 8.50 8.24 4hmgA1 CYS 52 HA 0.02 0.08 0.50 -0.75 4.58 4.43 4hmgA1 CYS 52 HB2 0.04 -0.00 0.02 -0.04 2.97 2.99 4hmgA1 CYS 52 HB3 0.03 0.42 -0.16 -0.04 2.97 3.21 4hmgA1 ASN 53 H 0.02 0.33 0.42 -0.55 8.53 8.75 4hmgA1 ASN 53 HA 0.03 0.10 0.57 -0.75 4.76 4.71 4hmgA1 ASN 53 HB2 0.02 -0.02 0.23 -0.04 2.88 3.07 4hmgA1 ASN 53 HB3 0.01 0.01 0.13 -0.04 2.79 2.90 4hmgA1 ASN 53 HD21 0.01 -0.06 -0.02 -0.04 7.03 6.92 4hmgA1 ASN 53 HD22 0.01 0.01 0.00 -0.04 7.74 7.72 4hmgA1 ASN 54 H 0.03 0.33 -0.44 -0.55 8.53 7.90 4hmgA1 ASN 54 HA -0.01 0.15 0.63 -0.75 4.76 4.78 4hmgA1 ASN 54 HB2 0.00 -0.06 -0.40 -0.04 2.88 2.38 4hmgA1 ASN 54 HB3 -0.01 -0.12 -0.11 -0.04 2.79 2.51 4hmgA1 ASN 54 HD21 -0.00 -0.04 0.02 -0.04 7.03 6.96 4hmgA1 ASN 54 HD22 0.00 0.21 0.03 -0.04 7.74 7.95 4hmgA1 PRO 55 HA -0.06 0.09 0.35 -0.51 4.44 4.30 4hmgA1 PRO 55 HB2 -0.13 0.04 0.09 -0.04 2.28 2.24 4hmgA1 PRO 55 HB3 -0.09 -0.01 0.08 -0.04 2.02 1.97 4hmgA1 PRO 55 HG2 -0.62 0.07 -0.02 -0.04 2.03 1.42 4hmgA1 PRO 55 HG3 -0.18 -0.00 0.04 -0.04 2.03 1.85 4hmgA1 PRO 55 HD2 -0.15 0.32 0.29 -0.04 3.68 4.09 4hmgA1 PRO 55 HD3 -0.08 -0.03 -0.06 -0.04 3.65 3.43 4hmgA1 HIS 56 H -0.06 0.19 -0.16 -0.55 8.41 7.82 4hmgA1 HIS 56 HA 0.08 0.14 0.56 -0.75 4.63 4.66 4hmgA1 HIS 56 HB2 0.10 0.02 -0.13 -0.04 3.26 3.22 4hmgA1 HIS 56 HB3 0.16 -0.01 -0.10 -0.04 3.20 3.21 4hmgA1 HIS 56 HD2 0.15 0.07 -0.09 -0.04 6.97 7.06 4hmgA1 HIS 56 HE1 0.02 -0.05 0.03 -0.04 7.75 7.71 4hmgA1 ARG 57 H 0.14 0.12 0.11 -0.55 8.46 8.28 4hmgA1 ARG 57 HA 0.07 0.18 0.58 -0.75 4.34 4.41 4hmgA1 ARG 57 HB2 0.07 0.03 0.11 -0.04 1.90 2.07 4hmgA1 ARG 57 HB3 0.10 -0.28 0.23 -0.04 1.80 1.81 4hmgA1 ARG 57 HG2 0.09 0.11 -0.06 -0.04 1.67 1.77 4hmgA1 ARG 57 HG3 0.06 0.01 0.04 -0.04 1.67 1.74 4hmgA1 ARG 57 HD2 0.04 -0.06 -0.04 -0.04 3.22 3.12 4hmgA1 ARG 57 HD3 0.07 0.07 -0.14 -0.04 3.22 3.18 4hmgA1 ILE 58 H 0.06 0.29 0.20 -0.55 8.25 8.24 4hmgA1 ILE 58 HA 0.01 0.16 0.71 -0.75 4.18 4.31 4hmgA1 ILE 58 HB 0.01 -0.03 0.07 -0.04 1.89 1.89 4hmgA1 ILE 58 HG12 0.06 0.14 -0.00 -0.04 1.49 1.64 4hmgA1 ILE 58 HG13 0.02 0.03 -0.13 -0.04 1.21 1.09 4hmgA1 ILE 58 HG23 -0.05 -0.02 -0.20 -0.04 0.93 0.61 4hmgA1 ILE 58 HD13 0.01 -0.03 -0.21 -0.04 0.88 0.61 4hmgA1 LEU 59 H -0.09 0.56 0.32 -0.55 8.37 8.62 4hmgA1 LEU 59 HA -0.03 0.15 0.78 -0.75 4.35 4.49 4hmgA1 LEU 59 HB2 0.15 0.12 -0.12 -0.04 1.64 1.74 4hmgA1 LEU 59 HB3 -0.18 -0.07 0.10 -0.04 1.64 1.45 4hmgA1 LEU 59 HG -0.37 -0.02 -0.30 -0.04 1.64 0.91 4hmgA1 LEU 59 HD13 0.15 0.01 -0.01 -0.04 0.93 1.04 4hmgA1 LEU 59 HD23 0.29 0.00 -0.22 -0.04 0.89 0.92 4hmgA1 ASP 60 H -0.08 0.20 0.07 -0.55 8.40 8.04 4hmgA1 ASP 60 HA -0.21 0.10 0.77 -0.75 4.63 4.54 4hmgA1 ASP 60 HB2 -0.06 0.03 0.08 -0.04 2.71 2.71 4hmgA1 ASP 60 HB3 -0.04 0.03 0.16 -0.04 2.70 2.80 4hmgA1 GLY 61 H -0.34 0.61 0.34 -0.55 8.43 8.50 4hmgA1 GLY 61 HA2 -0.56 0.09 0.45 -0.51 4.01 3.48 4hmgA1 GLY 61 HA3 -0.35 0.10 0.35 -0.51 4.01 3.60 4hmgA1 ILE 62 H -0.04 0.03 -0.21 -0.55 8.25 7.48 4hmgA1 ILE 62 HA 0.03 0.02 0.27 -0.75 4.18 3.75 4hmgA1 ILE 62 HB 0.16 0.15 -0.05 -0.04 1.89 2.10 4hmgA1 ILE 62 HG12 0.02 -0.01 -0.03 -0.04 1.49 1.44 4hmgA1 ILE 62 HG13 0.04 -0.04 -0.29 -0.04 1.21 0.87 4hmgA1 ILE 62 HG23 0.06 -0.01 0.03 -0.04 0.93 0.97 4hmgA1 ILE 62 HD13 0.00 0.02 -0.07 -0.04 0.88 0.79 4hmgA1 ASP 63 H 0.11 0.19 0.18 -0.55 8.40 8.33 4hmgA1 ASP 63 HA 0.06 0.18 0.94 -0.75 4.63 5.05 4hmgA1 ASP 63 HB2 -0.01 -0.03 0.26 -0.04 2.71 2.88 4hmgA1 ASP 63 HB3 0.19 0.04 -0.04 -0.04 2.70 2.84 4hmgA1 CYS 64 H 0.01 0.61 -0.30 -0.55 8.50 8.28 4hmgA1 CYS 64 HA -0.14 0.17 1.02 -0.75 4.58 4.88 4hmgA1 CYS 64 HB2 -0.22 0.17 0.15 -0.04 2.97 3.03 4hmgA1 CYS 64 HB3 -0.25 0.02 -0.03 -0.04 2.97 2.66 4hmgA1 THR 65 H -0.07 0.12 -0.00 -0.55 8.28 7.78 4hmgA1 THR 65 HA -0.05 0.17 0.66 -0.75 4.39 4.42 4hmgA1 THR 65 HB -0.04 -0.02 0.06 -0.04 4.32 4.29 4hmgA1 THR 65 HG23 0.00 0.06 -0.13 -0.04 1.22 1.11 4hmgA1 LEU 66 H -0.40 0.17 0.04 -0.55 8.37 7.63 4hmgA1 LEU 66 HA -0.87 0.18 0.33 -0.75 4.35 3.24 4hmgA1 LEU 66 HB2 -1.64 0.07 0.00 -0.04 1.64 0.04 4hmgA1 LEU 66 HB3 -0.61 -0.08 0.08 -0.04 1.64 0.99 4hmgA1 LEU 66 HG -0.50 -0.03 -0.33 -0.04 1.64 0.74 4hmgA1 LEU 66 HD13 -0.89 0.02 -0.17 -0.04 0.93 -0.15 4hmgA1 LEU 66 HD23 -0.52 0.00 -0.08 -0.04 0.89 0.25 4hmgA1 ILE 67 H -0.25 0.07 -0.17 -0.55 8.25 7.35 4hmgA1 ILE 67 HA -0.29 0.13 0.25 -0.75 4.18 3.53 4hmgA1 ILE 67 HB 0.01 -0.05 0.00 -0.04 1.89 1.82 4hmgA1 ILE 67 HG12 -0.43 -0.06 -0.02 -0.04 1.49 0.94 4hmgA1 ILE 67 HG13 -0.97 0.03 -0.04 -0.04 1.21 0.19 4hmgA1 ILE 67 HG23 -0.08 0.02 -0.16 -0.04 0.93 0.67 4hmgA1 ILE 67 HD13 -0.44 0.02 -0.21 -0.04 0.88 0.21 4hmgA1 ASP 68 H -0.07 0.05 -0.31 -0.55 8.40 7.52 4hmgA1 ASP 68 HA -0.06 0.02 0.24 -0.75 4.63 4.08 4hmgA1 ASP 68 HB2 -0.09 0.07 0.06 -0.04 2.71 2.71 4hmgA1 ASP 68 HB3 -0.07 -0.00 -0.02 -0.04 2.70 2.57 4hmgA1 ALA 69 H -0.21 0.45 -0.36 -0.55 8.40 7.73 4hmgA1 ALA 69 HA -0.03 0.02 0.31 -0.75 4.34 3.88 4hmgA1 ALA 69 HB3 -0.27 0.05 0.02 -0.04 1.41 1.17 4hmgA1 LEU 70 H -0.20 0.39 -0.28 -0.55 8.37 7.73 4hmgA1 LEU 70 HA -0.05 0.06 0.19 -0.75 4.35 3.79 4hmgA1 LEU 70 HB2 -0.29 -0.02 -0.02 -0.04 1.64 1.27 4hmgA1 LEU 70 HB3 -0.26 0.03 0.15 -0.04 1.64 1.52 4hmgA1 LEU 70 HG -0.37 0.04 -0.34 -0.04 1.64 0.93 4hmgA1 LEU 70 HD13 -0.90 -0.00 -0.08 -0.04 0.93 -0.09 4hmgA1 LEU 70 HD23 -0.34 -0.03 -0.13 -0.04 0.89 0.34 4hmgA1 LEU 71 H -0.19 0.59 -0.04 -0.55 8.37 8.19 4hmgA1 LEU 71 HA -0.15 0.04 0.22 -0.75 4.35 3.71 4hmgA1 LEU 71 HB2 -0.32 -0.03 -0.02 -0.04 1.64 1.23 4hmgA1 LEU 71 HB3 -0.81 -0.08 -0.15 -0.04 1.64 0.56 4hmgA1 LEU 71 HG -0.39 0.08 -0.09 -0.04 1.64 1.20 4hmgA1 LEU 71 HD13 -1.21 -0.03 -0.18 -0.04 0.93 -0.54 4hmgA1 LEU 71 HD23 -0.39 0.00 -0.14 -0.04 0.89 0.32 4hmgA1 GLY 72 H -0.01 0.58 -0.28 -0.55 8.43 8.17 4hmgA1 GLY 72 HA2 0.03 0.18 0.15 -0.51 4.01 3.86 4hmgA1 GLY 72 HA3 0.04 0.02 0.70 -0.51 4.01 4.26 4hmgA1 ASP 73 H 0.08 0.33 0.05 -0.55 8.40 8.31 4hmgA1 ASP 73 HA -0.05 0.10 0.45 -0.75 4.63 4.38 4hmgA1 ASP 73 HB2 0.11 -0.02 0.06 -0.04 2.71 2.82 4hmgA1 ASP 73 HB3 -0.06 -0.00 0.00 -0.04 2.70 2.60 4hmgA1 PRO 74 HA 0.02 0.10 0.38 -0.51 4.44 4.42 4hmgA1 PRO 74 HB2 0.06 0.01 0.14 -0.04 2.28 2.45 4hmgA1 PRO 74 HB3 0.04 0.02 0.15 -0.04 2.02 2.18 4hmgA1 PRO 74 HG2 -0.01 0.10 -0.21 -0.04 2.03 1.87 4hmgA1 PRO 74 HG3 -0.02 0.14 0.02 -0.04 2.03 2.13 4hmgA1 PRO 74 HD2 -0.02 0.09 0.09 -0.04 3.68 3.81 4hmgA1 PRO 74 HD3 -0.16 0.10 0.12 -0.04 3.65 3.67 4hmgA1 HIS 75 H 0.17 0.13 -0.21 -0.55 8.41 7.97 4hmgA1 HIS 75 HA 0.03 0.09 0.20 -0.75 4.63 4.19 4hmgA1 HIS 75 HB2 0.07 0.01 0.09 -0.04 3.26 3.39 4hmgA1 HIS 75 HB3 0.07 0.03 0.07 -0.04 3.20 3.32 4hmgA1 HIS 75 HD2 -0.09 -0.06 -0.08 -0.04 6.97 6.70 4hmgA1 HIS 75 HE1 -0.51 0.33 0.18 -0.04 7.75 7.70 4hmgA1 CYS 76 H -0.13 0.50 -0.63 -0.55 8.50 7.69 4hmgA1 CYS 76 HA -0.01 0.14 0.78 -0.75 4.58 4.74 4hmgA1 CYS 76 HB2 -0.08 0.12 -0.12 -0.04 2.97 2.85 4hmgA1 CYS 76 HB3 0.06 -0.04 0.04 -0.04 2.97 2.99 4hmgA1 ASP 77 H 0.00 0.57 -0.14 -0.55 8.40 8.29 4hmgA1 ASP 77 HA 0.04 0.06 0.11 -0.75 4.63 4.09 4hmgA1 ASP 77 HB2 0.01 0.07 0.13 -0.04 2.71 2.88 4hmgA1 ASP 77 HB3 0.01 -0.03 0.08 -0.04 2.70 2.71 4hmgA1 VAL 78 H -0.07 0.09 -0.61 -0.55 8.24 7.10 4hmgA1 VAL 78 HA -0.12 0.04 0.35 -0.75 4.13 3.65 4hmgA1 VAL 78 HB -0.75 0.02 -0.05 -0.04 2.12 1.29 4hmgA1 VAL 78 HG13 -0.29 -0.01 -0.02 -0.04 0.97 0.62 4hmgA1 VAL 78 HG23 -0.13 -0.00 -0.02 -0.04 0.95 0.75 4hmgA1 PHE 79 H 0.08 0.49 -0.21 -0.55 8.34 8.16 4hmgA1 PHE 79 HA 0.05 0.09 0.37 -0.75 4.62 4.38 4hmgA1 PHE 79 HB2 0.03 0.11 0.03 -0.04 3.15 3.29 4hmgA1 PHE 79 HB3 0.11 -0.08 0.06 -0.04 3.06 3.10 4hmgA1 PHE 79 HD2 -0.01 0.10 0.01 -0.04 7.28 7.34 4hmgA1 PHE 79 HE2 -0.14 0.03 -0.02 -0.04 7.38 7.22 4hmgA1 PHE 79 HZ -0.11 0.02 -0.08 -0.04 7.32 7.11 4hmgA1 GLN 80 H 0.07 0.37 -0.48 -0.55 8.47 7.88 4hmgA1 GLN 80 HA 0.13 0.03 0.20 -0.75 4.36 3.97 4hmgA1 GLN 80 HB2 0.04 -0.00 0.08 -0.04 2.15 2.24 4hmgA1 GLN 80 HB3 0.05 -0.03 0.02 -0.04 2.02 2.02 4hmgA1 GLN 80 HG2 0.05 -0.03 0.01 -0.04 2.40 2.39 4hmgA1 GLN 80 HG3 0.03 0.49 0.17 -0.04 2.39 3.05 4hmgA1 GLN 80 HE21 0.01 -0.03 0.01 -0.04 6.97 6.92 4hmgA1 GLN 80 HE22 0.02 0.00 0.02 -0.04 7.69 7.69 4hmgA1 ASN 81 H 0.16 0.27 0.14 -0.55 8.53 8.56 4hmgA1 ASN 81 HA 0.13 -0.03 -0.08 -0.75 4.76 4.03 4hmgA1 ASN 81 HB2 0.06 0.21 -0.19 -0.04 2.88 2.92 4hmgA1 ASN 81 HB3 0.06 -0.05 0.21 -0.04 2.79 2.96 4hmgA1 ASN 81 HD21 0.03 0.05 0.06 -0.04 7.03 7.13 4hmgA1 ASN 81 HD22 0.03 -0.00 0.02 -0.04 7.74 7.74 4hmgA1 GLU 82 H 0.24 0.50 -0.33 -0.55 8.60 8.47 4hmgA1 GLU 82 HA 0.16 0.12 0.50 -0.75 4.29 4.32 4hmgA1 GLU 82 HB2 0.38 0.22 0.03 -0.04 2.09 2.68 4hmgA1 GLU 82 HB3 0.44 -0.08 -0.09 -0.04 1.99 2.22 4hmgA1 GLU 82 HG2 0.14 0.13 -0.10 -0.04 2.34 2.46 4hmgA1 GLU 82 HG3 0.24 -0.06 -0.04 -0.04 2.34 2.44 4hmgA1 THR 83 H 0.26 0.25 0.14 -0.55 8.28 8.38 4hmgA1 THR 83 HA -0.19 0.33 0.90 -0.75 4.39 4.67 4hmgA1 THR 83 HB 0.03 -0.02 -0.26 -0.04 4.32 4.04 4hmgA1 THR 83 HG23 0.01 -0.02 -0.09 -0.04 1.22 1.08 4hmgA1 TRP 84 H -0.72 0.68 0.26 -0.55 7.97 7.65 4hmgA1 TRP 84 HA 0.03 0.16 0.92 -0.75 4.62 4.97 4hmgA1 TRP 84 HB2 0.02 0.04 -0.32 -0.04 3.23 2.93 4hmgA1 TRP 84 HB3 0.07 -0.03 -0.38 -0.04 3.23 2.85 4hmgA1 TRP 84 HD1 0.00 0.01 -0.86 -0.04 7.22 6.33 4hmgA1 TRP 84 HE1 -0.02 0.30 -0.10 -0.04 10.20 10.34 4hmgA1 TRP 84 HE3 0.15 -0.09 -0.49 -0.04 7.59 7.12 4hmgA1 TRP 84 HZ2 -0.12 0.09 -0.37 -0.04 7.44 7.01 4hmgA1 TRP 84 HZ3 0.08 0.02 -0.45 -0.04 7.13 6.73 4hmgA1 TRP 84 HH2 -0.10 0.05 -0.44 -0.04 7.19 6.66 4hmgA1 ASP 85 H 0.18 0.57 0.28 -0.55 8.40 8.88 4hmgA1 ASP 85 HA 0.05 0.12 0.76 -0.75 4.63 4.81 4hmgA1 ASP 85 HB2 0.13 0.03 0.13 -0.04 2.71 2.96 4hmgA1 ASP 85 HB3 0.14 0.04 -0.08 -0.04 2.70 2.75 4hmgA1 LEU 86 H 0.09 0.48 0.15 -0.55 8.37 8.55 4hmgA1 LEU 86 HA -0.10 0.37 0.99 -0.75 4.35 4.85 4hmgA1 LEU 86 HB2 -0.69 -0.00 -0.21 -0.04 1.64 0.70 4hmgA1 LEU 86 HB3 -0.16 -0.09 -0.03 -0.04 1.64 1.32 4hmgA1 LEU 86 HG -0.14 0.01 -0.48 -0.04 1.64 0.98 4hmgA1 LEU 86 HD13 -0.37 0.04 -0.35 -0.04 0.93 0.20 4hmgA1 LEU 86 HD23 -0.16 -0.02 -0.24 -0.04 0.89 0.43 4hmgA1 PHE 87 H 0.00 0.62 0.32 -0.55 8.34 8.72 4hmgA1 PHE 87 HA -0.35 0.16 0.84 -0.75 4.62 4.52 4hmgA1 PHE 87 HB2 -1.87 0.08 -0.02 -0.04 3.15 1.29 4hmgA1 PHE 87 HB3 -0.63 -0.09 0.14 -0.04 3.06 2.44 4hmgA1 PHE 87 HD2 -0.98 -0.03 -0.36 -0.04 7.28 5.87 4hmgA1 PHE 87 HE2 -0.56 0.01 -0.17 -0.04 7.38 6.62 4hmgA1 PHE 87 HZ -0.80 0.08 -0.27 -0.04 7.32 6.29 4hmgA1 VAL 88 H -0.42 0.72 0.31 -0.55 8.24 8.29 4hmgA1 VAL 88 HA -0.06 0.23 0.94 -0.75 4.13 4.49 4hmgA1 VAL 88 HB -0.16 -0.10 0.20 -0.04 2.12 2.02 4hmgA1 VAL 88 HG13 -0.05 0.01 -0.16 -0.04 0.97 0.72 4hmgA1 VAL 88 HG23 -0.09 0.01 -0.19 -0.04 0.95 0.64 4hmgA1 GLU 89 H 0.01 0.63 0.37 -0.55 8.60 9.07 4hmgA1 GLU 89 HA 0.04 0.14 0.92 -0.75 4.29 4.63 4hmgA1 GLU 89 HB2 0.01 -0.01 0.13 -0.04 2.09 2.17 4hmgA1 GLU 89 HB3 0.01 0.06 -0.07 -0.04 1.99 1.95 4hmgA1 GLU 89 HG2 0.12 0.05 0.03 -0.04 2.34 2.49 4hmgA1 GLU 89 HG3 0.05 0.05 -0.08 -0.04 2.34 2.32 4hmgA1 ARG 90 H -0.00 0.21 0.13 -0.55 8.46 8.24 4hmgA1 ARG 90 HA -0.00 0.27 0.65 -0.75 4.34 4.50 4hmgA1 ARG 90 HB2 0.02 0.15 0.07 -0.04 1.90 2.10 4hmgA1 ARG 90 HB3 0.01 -0.08 0.07 -0.04 1.80 1.76 4hmgA1 ARG 90 HG2 -0.03 -0.10 0.09 -0.04 1.67 1.59 4hmgA1 ARG 90 HG3 0.00 -0.02 0.06 -0.04 1.67 1.67 4hmgA1 ARG 90 HD2 -0.01 -0.00 0.07 -0.04 3.22 3.24 4hmgA1 ARG 90 HD3 -0.03 0.07 -0.31 -0.04 3.22 2.91 4hmgA1 SER 91 H 0.01 0.18 0.11 -0.55 8.46 8.21 4hmgA1 SER 91 HA 0.01 0.08 0.21 -0.75 4.49 4.03 4hmgA1 SER 91 HB2 0.01 0.04 0.03 -0.04 3.95 3.99 4hmgA1 SER 91 HB3 0.00 -0.01 0.06 -0.04 3.93 3.95 4hmgA1 LYS 92 H 0.04 0.00 -0.34 -0.55 8.42 7.56 4hmgA1 LYS 92 HA 0.06 0.19 0.67 -0.75 4.32 4.48 4hmgA1 LYS 92 HB2 0.07 0.02 0.08 -0.04 1.87 2.01 4hmgA1 LYS 92 HB3 0.04 -0.02 0.00 -0.04 1.79 1.77 4hmgA1 LYS 92 HG2 0.04 0.01 -0.05 -0.04 1.46 1.42 4hmgA1 LYS 92 HG3 0.04 -0.12 -0.08 -0.04 1.46 1.26 4hmgA1 LYS 92 HD2 0.12 0.07 -0.63 -0.04 1.69 1.21 4hmgA1 LYS 92 HD3 0.10 -0.01 -0.15 -0.04 1.68 1.58 4hmgA1 LYS 92 HE2 0.05 0.29 -0.27 -0.04 2.99 3.02 4hmgA1 LYS 92 HE3 0.08 -0.09 -0.36 -0.04 2.99 2.57 4hmgA1 ALA 93 H 0.05 0.34 -0.36 -0.55 8.40 7.89 4hmgA1 ALA 93 HA 0.07 -0.02 0.46 -0.75 4.34 4.11 4hmgA1 ALA 93 HB3 0.01 -0.02 -0.31 -0.04 1.41 1.05 4hmgA1 PHE 94 H -0.28 0.52 0.28 -0.55 8.34 8.31 4hmgA1 PHE 94 HA 0.03 0.13 0.82 -0.75 4.62 4.84 4hmgA1 PHE 94 HB2 -0.01 0.02 0.09 -0.04 3.15 3.21 4hmgA1 PHE 94 HB3 -0.01 0.10 -0.13 -0.04 3.06 2.98 4hmgA1 PHE 94 HD2 -0.06 0.16 -0.19 -0.04 7.28 7.14 4hmgA1 PHE 94 HE2 -0.27 -0.03 -0.05 -0.04 7.38 7.00 4hmgA1 PHE 94 HZ -0.38 -0.02 -0.02 -0.04 7.32 6.87 4hmgA1 SER 95 H 0.19 0.21 0.19 -0.55 8.46 8.50 4hmgA1 SER 95 HA 0.16 0.14 0.90 -0.75 4.49 4.94 4hmgA1 SER 95 HB2 0.17 0.06 -0.05 -0.04 3.95 4.09 4hmgA1 SER 95 HB3 0.25 -0.04 0.05 -0.04 3.93 4.14 4hmgA1 ASN 96 H 0.19 0.07 -0.03 -0.55 8.53 8.22 4hmgA1 ASN 96 HA 0.13 0.17 0.73 -0.75 4.76 5.03 4hmgA1 ASN 96 HB2 0.43 0.10 -0.62 -0.04 2.88 2.75 4hmgA1 ASN 96 HB3 0.22 -0.08 -0.05 -0.04 2.79 2.84 4hmgA1 ASN 96 HD21 0.03 -0.02 0.03 -0.04 7.03 7.03 4hmgA1 ASN 96 HD22 0.06 0.06 0.07 -0.04 7.74 7.89 4hmgA1 CYS 97 H 0.09 0.17 -0.02 -0.55 8.50 8.19 4hmgA1 CYS 97 HA -0.06 0.24 0.59 -0.75 4.58 4.60 4hmgA1 CYS 97 HB2 -0.16 0.03 -0.11 -0.04 2.97 2.69 4hmgA1 CYS 97 HB3 -0.22 -0.05 -0.05 -0.04 2.97 2.62 4hmgA1 TYR 98 H -0.32 0.03 -0.02 -0.55 8.29 7.43 4hmgA1 TYR 98 HA 0.04 0.12 0.20 -0.75 4.56 4.16 4hmgA1 TYR 98 HB2 -0.01 -0.04 0.03 -0.04 3.06 2.99 4hmgA1 TYR 98 HB3 0.06 -0.03 -0.06 -0.04 2.98 2.91 4hmgA1 TYR 98 HD2 0.24 0.03 -0.20 -0.04 7.15 7.18 4hmgA1 TYR 98 HE2 0.30 -0.03 -0.24 -0.04 6.85 6.83 4hmgA1 PRO 99 HA 0.14 -0.01 0.58 -0.51 4.44 4.63 4hmgA1 PRO 99 HB2 -0.01 0.06 0.01 -0.04 2.28 2.29 4hmgA1 PRO 99 HB3 -0.05 -0.02 0.09 -0.04 2.02 2.00 4hmgA1 PRO 99 HG2 -0.31 0.06 0.12 -0.04 2.03 1.85 4hmgA1 PRO 99 HG3 -0.26 0.18 0.12 -0.04 2.03 2.02 4hmgA1 PRO 99 HD2 -0.72 -0.02 0.19 -0.04 3.68 3.08 4hmgA1 PRO 99 HD3 -0.19 0.20 0.06 -0.04 3.65 3.68 4hmgA1 TYR 100 H 0.06 0.19 0.23 -0.55 8.29 8.21 4hmgA1 TYR 100 HA 0.10 0.22 1.09 -0.75 4.56 5.22 4hmgA1 TYR 100 HB2 -0.03 0.08 -0.07 -0.04 3.06 3.00 4hmgA1 TYR 100 HB3 0.11 0.00 -0.28 -0.04 2.98 2.77 4hmgA1 TYR 100 HD2 0.05 0.13 -0.21 -0.04 7.15 7.09 4hmgA1 TYR 100 HE2 0.05 -0.06 -0.14 -0.04 6.85 6.66 4hmgA1 ASP 101 H 0.08 0.55 0.41 -0.55 8.40 8.90 4hmgA1 ASP 101 HA -0.25 0.16 0.79 -0.75 4.63 4.57 4hmgA1 ASP 101 HB2 -0.10 -0.05 0.08 -0.04 2.71 2.60 4hmgA1 ASP 101 HB3 -0.10 0.06 -0.05 -0.04 2.70 2.57 4hmgA1 VAL 102 H -0.01 0.17 0.05 -0.55 8.24 7.91 4hmgA1 VAL 102 HA -0.08 0.28 1.04 -0.75 4.13 4.62 4hmgA1 VAL 102 HB 0.24 -0.18 0.12 -0.04 2.12 2.26 4hmgA1 VAL 102 HG13 -0.07 0.07 -0.21 -0.04 0.97 0.71 4hmgA1 VAL 102 HG23 0.22 0.00 -0.16 -0.04 0.95 0.98 4hmgA1 PRO 103 HA -0.04 -0.02 0.54 -0.51 4.44 4.41 4hmgA1 PRO 103 HB2 -0.15 0.06 0.07 -0.04 2.28 2.21 4hmgA1 PRO 103 HB3 -0.04 0.03 0.09 -0.04 2.02 2.05 4hmgA1 PRO 103 HG2 -0.26 0.09 0.03 -0.04 2.03 1.85 4hmgA1 PRO 103 HG3 -0.09 0.01 -0.01 -0.04 2.03 1.90 4hmgA1 PRO 103 HD2 -0.60 0.38 0.24 -0.04 3.68 3.66 4hmgA1 PRO 103 HD3 -0.26 0.15 0.02 -0.04 3.65 3.52 4hmgA1 ASP 104 H 0.01 0.12 0.21 -0.55 8.40 8.20 4hmgA1 ASP 104 HA 0.05 -0.02 0.38 -0.75 4.63 4.28 4hmgA1 ASP 104 HB2 0.05 0.04 -0.08 -0.04 2.71 2.69 4hmgA1 ASP 104 HB3 0.13 0.19 0.22 -0.04 2.70 3.20 4hmgA1 TYR 105 H 0.13 0.32 -0.02 -0.55 8.29 8.16 4hmgA1 TYR 105 HA -0.06 0.07 0.38 -0.75 4.56 4.20 4hmgA1 TYR 105 HB2 -0.07 0.21 0.19 -0.04 3.06 3.36 4hmgA1 TYR 105 HB3 -0.06 -0.06 0.13 -0.04 2.98 2.95 4hmgA1 TYR 105 HD2 -0.06 0.01 -0.15 -0.04 7.15 6.90 4hmgA1 TYR 105 HE2 -0.05 0.01 -0.06 -0.04 6.85 6.71 4hmgA1 ALA 106 H 0.12 0.07 -0.23 -0.55 8.40 7.81 4hmgA1 ALA 106 HA 0.04 0.08 0.30 -0.75 4.34 4.00 4hmgA1 ALA 106 HB3 0.05 0.03 0.03 -0.04 1.41 1.48 4hmgA1 SER 107 H 0.02 0.14 -0.23 -0.55 8.46 7.84 4hmgA1 SER 107 HA -0.06 0.12 0.66 -0.75 4.49 4.46 4hmgA1 SER 107 HB2 0.14 0.12 0.12 -0.04 3.95 4.29 4hmgA1 SER 107 HB3 0.05 0.02 0.02 -0.04 3.93 3.98 4hmgA1 LEU 108 H -0.17 0.41 -0.19 -0.55 8.37 7.88 4hmgA1 LEU 108 HA -0.65 0.04 0.29 -0.75 4.35 3.27 4hmgA1 LEU 108 HB2 -0.25 0.10 0.09 -0.04 1.64 1.53 4hmgA1 LEU 108 HB3 -0.42 -0.03 -0.07 -0.04 1.64 1.08 4hmgA1 LEU 108 HG -0.24 0.04 -0.12 -0.04 1.64 1.27 4hmgA1 LEU 108 HD13 -0.23 -0.00 -0.14 -0.04 0.93 0.51 4hmgA1 LEU 108 HD23 -0.60 -0.00 -0.09 -0.04 0.89 0.15 4hmgA1 ARG 109 H -0.41 0.63 -0.06 -0.55 8.46 8.07 4hmgA1 ARG 109 HA -0.36 -0.04 0.32 -0.75 4.34 3.50 4hmgA1 ARG 109 HB2 -0.50 -0.00 0.07 -0.04 1.90 1.42 4hmgA1 ARG 109 HB3 -0.19 0.12 0.05 -0.04 1.80 1.74 4hmgA1 ARG 109 HG2 -0.19 0.06 -0.09 -0.04 1.67 1.41 4hmgA1 ARG 109 HG3 -0.29 -0.13 0.02 -0.04 1.67 1.23 4hmgA1 ARG 109 HD2 -0.08 -0.09 -0.03 -0.04 3.22 2.98 4hmgA1 ARG 109 HD3 0.06 -0.00 -0.05 -0.04 3.22 3.19 4hmgA1 SER 110 H -0.19 0.30 -0.51 -0.55 8.46 7.52 4hmgA1 SER 110 HA -0.10 0.03 0.42 -0.75 4.49 4.08 4hmgA1 SER 110 HB2 -0.07 0.03 0.12 -0.04 3.95 3.98 4hmgA1 SER 110 HB3 -0.11 0.07 0.19 -0.04 3.93 4.04 4hmgA1 LEU 111 H -0.29 0.65 0.09 -0.55 8.37 8.27 4hmgA1 LEU 111 HA -0.17 0.02 0.23 -0.75 4.35 3.67 4hmgA1 LEU 111 HB2 -0.43 0.03 -0.02 -0.04 1.64 1.17 4hmgA1 LEU 111 HB3 -0.30 -0.02 0.01 -0.04 1.64 1.29 4hmgA1 LEU 111 HG -0.76 0.12 -0.03 -0.04 1.64 0.93 4hmgA1 LEU 111 HD13 -1.47 -0.01 -0.09 -0.04 0.93 -0.69 4hmgA1 LEU 111 HD23 -0.31 -0.02 -0.02 -0.04 0.89 0.50 4hmgA1 VAL 112 H -0.26 0.49 -0.20 -0.55 8.24 7.72 4hmgA1 VAL 112 HA -0.09 0.09 0.43 -0.75 4.13 3.81 4hmgA1 VAL 112 HB -0.06 0.06 -0.02 -0.04 2.12 2.06 4hmgA1 VAL 112 HG13 -0.33 0.01 -0.07 -0.04 0.97 0.55 4hmgA1 VAL 112 HG23 -0.26 0.06 -0.09 -0.04 0.95 0.63 4hmgA1 ALA 113 H -0.09 0.42 -0.22 -0.55 8.40 7.96 4hmgA1 ALA 113 HA 0.31 -0.06 0.02 -0.75 4.34 3.86 4hmgA1 ALA 113 HB3 -0.03 -0.02 0.02 -0.04 1.41 1.33 4hmgA1 SER 114 H -0.00 0.50 -0.27 -0.55 8.46 8.14 4hmgA1 SER 114 HA 0.06 0.41 0.43 -0.75 4.49 4.64 4hmgA1 SER 114 HB2 -0.03 0.02 0.01 -0.04 3.95 3.91 4hmgA1 SER 114 HB3 0.00 -0.04 0.12 -0.04 3.93 3.97 4hmgA1 SER 115 H -0.03 0.37 -0.15 -0.55 8.46 8.10 4hmgA1 SER 115 HA -0.08 0.21 0.53 -0.75 4.49 4.39 4hmgA1 SER 115 HB2 -0.07 0.06 0.23 -0.04 3.95 4.13 4hmgA1 SER 115 HB3 -0.07 0.15 0.27 -0.04 3.93 4.24 4hmgA1 GLY 116 H -0.17 0.48 -0.27 -0.55 8.43 7.92 4hmgA1 GLY 116 HA2 -1.61 0.04 0.20 -0.51 4.01 2.14 4hmgA1 GLY 116 HA3 -0.63 0.09 0.34 -0.51 4.01 3.31 4hmgA1 THR 117 H -0.40 0.19 -0.33 -0.55 8.28 7.19 4hmgA1 THR 117 HA -0.42 0.28 1.10 -0.75 4.39 4.59 4hmgA1 THR 117 HB -0.23 0.05 -0.23 -0.04 4.32 3.87 4hmgA1 THR 117 HG23 -0.08 -0.00 -0.14 -0.04 1.22 0.96 4hmgA1 LEU 118 H 0.13 0.69 0.13 -0.55 8.37 8.77 4hmgA1 LEU 118 HA 0.35 0.15 0.66 -0.75 4.35 4.76 4hmgA1 LEU 118 HB2 0.49 0.10 -0.07 -0.04 1.64 2.11 4hmgA1 LEU 118 HB3 0.30 -0.14 0.09 -0.04 1.64 1.86 4hmgA1 LEU 118 HG 0.27 0.04 -0.08 -0.04 1.64 1.84 4hmgA1 LEU 118 HD13 0.19 -0.00 -0.13 -0.04 0.93 0.95 4hmgA1 LEU 118 HD23 0.20 0.01 -0.20 -0.04 0.89 0.86 4hmgA1 GLU 119 H 0.09 0.08 -0.07 -0.55 8.60 8.15 4hmgA1 GLU 119 HA 0.07 0.02 0.51 -0.75 4.29 4.13 4hmgA1 GLU 119 HB2 -0.01 -0.05 0.12 -0.04 2.09 2.11 4hmgA1 GLU 119 HB3 -0.04 0.02 -0.03 -0.04 1.99 1.90 4hmgA1 GLU 119 HG2 -0.01 0.05 0.06 -0.04 2.34 2.39 4hmgA1 GLU 119 HG3 0.01 0.05 0.05 -0.04 2.34 2.40 4hmgA1 PHE 120 H 0.07 0.15 0.31 -0.55 8.34 8.32 4hmgA1 PHE 120 HA -0.46 0.28 1.01 -0.75 4.62 4.69 4hmgA1 PHE 120 HB2 -0.40 0.09 0.01 -0.04 3.15 2.81 4hmgA1 PHE 120 HB3 -0.19 -0.07 0.05 -0.04 3.06 2.81 4hmgA1 PHE 120 HD2 -1.18 -0.06 -0.32 -0.04 7.28 5.68 4hmgA1 PHE 120 HE2 -0.14 0.00 -0.26 -0.04 7.38 6.94 4hmgA1 PHE 120 HZ 0.03 -0.21 -0.36 -0.04 7.32 6.74 4hmgA1 ILE 121 H -1.23 0.72 0.28 -0.55 8.25 7.47 4hmgA1 ILE 121 HA -0.28 0.09 0.86 -0.75 4.18 4.10 4hmgA1 ILE 121 HB -1.50 0.00 0.08 -0.04 1.89 0.43 4hmgA1 ILE 121 HG12 -0.20 0.03 -0.05 -0.04 1.49 1.23 4hmgA1 ILE 121 HG13 -0.32 -0.04 -0.64 -0.04 1.21 0.17 4hmgA1 ILE 121 HG23 -0.31 -0.01 -0.11 -0.04 0.93 0.46 4hmgA1 ILE 121 HD13 -0.11 -0.01 -0.11 -0.04 0.88 0.61 4hmgA1 THR 122 H -0.07 0.11 0.15 -0.55 8.28 7.92 4hmgA1 THR 122 HA 0.06 0.31 0.77 -0.75 4.39 4.78 4hmgA1 THR 122 HB 0.06 -0.09 0.15 -0.04 4.32 4.40 4hmgA1 THR 122 HG23 0.17 0.03 0.00 -0.04 1.22 1.39 4hmgA1 GLU 123 H 0.21 0.56 0.36 -0.55 8.60 9.18 4hmgA1 GLU 123 HA 0.02 0.17 0.97 -0.75 4.29 4.70 4hmgA1 GLU 123 HB2 0.26 -0.01 -0.02 -0.04 2.09 2.28 4hmgA1 GLU 123 HB3 -0.19 -0.00 -0.09 -0.04 1.99 1.67 4hmgA1 GLU 123 HG2 0.09 0.03 -0.03 -0.04 2.34 2.39 4hmgA1 GLU 123 HG3 0.10 0.02 -0.28 -0.04 2.34 2.14 4hmgA1 GLY 124 H -0.07 0.14 0.05 -0.55 8.43 8.00 4hmgA1 GLY 124 HA2 0.04 0.15 0.48 -0.51 4.01 4.18 4hmgA1 GLY 124 HA3 -0.05 -0.01 0.35 -0.51 4.01 3.79 4hmgA1 PHE 125 H 0.28 0.41 0.14 -0.55 8.34 8.61 4hmgA1 PHE 125 HA -0.29 0.11 0.74 -0.75 4.62 4.43 4hmgA1 PHE 125 HB2 0.01 0.05 0.07 -0.04 3.15 3.24 4hmgA1 PHE 125 HB3 -1.12 -0.05 -0.11 -0.04 3.06 1.73 4hmgA1 PHE 125 HD2 -0.12 0.06 -0.10 -0.04 7.28 7.08 4hmgA1 PHE 125 HE2 0.11 -0.06 -0.21 -0.04 7.38 7.18 4hmgA1 PHE 125 HZ 0.04 -0.03 -0.13 -0.04 7.32 7.17 4hmgA1 THR 126 H -0.39 0.19 0.09 -0.55 8.28 7.62 4hmgA1 THR 126 HA -0.16 0.19 0.96 -0.75 4.39 4.63 4hmgA1 THR 126 HB -0.17 -0.02 0.17 -0.04 4.32 4.26 4hmgA1 THR 126 HG23 -0.05 -0.01 -0.11 -0.04 1.22 1.00 4hmgA1 TRP 127 H 0.03 0.24 -0.01 -0.55 7.97 7.68 4hmgA1 TRP 127 HA 0.01 0.12 0.72 -0.75 4.62 4.71 4hmgA1 TRP 127 HB2 0.01 0.00 0.12 -0.04 3.23 3.31 4hmgA1 TRP 127 HB3 -0.03 0.01 -0.04 -0.04 3.23 3.13 4hmgA1 TRP 127 HD1 0.06 0.02 -0.05 -0.04 7.22 7.21 4hmgA1 TRP 127 HE1 0.03 0.12 -0.09 -0.04 10.20 10.21 4hmgA1 TRP 127 HE3 -0.02 0.01 -0.07 -0.04 7.59 7.46 4hmgA1 TRP 127 HZ2 -0.57 0.14 -0.04 -0.04 7.44 6.93 4hmgA1 TRP 127 HZ3 -0.03 -0.02 -0.13 -0.04 7.13 6.90 4hmgA1 TRP 127 HH2 -0.18 -0.02 -0.07 -0.04 7.19 6.88 4hmgA1 THR 128 H 0.05 0.26 0.08 -0.55 8.28 8.12 4hmgA1 THR 128 HA 0.04 0.09 0.76 -0.75 4.39 4.53 4hmgA1 THR 128 HB 0.01 0.02 0.17 -0.04 4.32 4.47 4hmgA1 THR 128 HG23 -0.00 0.00 -0.08 -0.04 1.22 1.10 4hmgA1 GLY 129 H 0.02 0.20 0.22 -0.55 8.43 8.33 4hmgA1 GLY 129 HA2 -0.01 -0.02 0.32 -0.51 4.01 3.79 4hmgA1 GLY 129 HA3 -0.02 0.18 0.75 -0.51 4.01 4.41 4hmgA1 VAL 130 H -0.00 0.19 -0.07 -0.55 8.24 7.81 4hmgA1 VAL 130 HA -0.11 0.14 1.01 -0.75 4.13 4.42 4hmgA1 VAL 130 HB -0.16 0.13 -0.03 -0.04 2.12 2.01 4hmgA1 VAL 130 HG13 -0.75 -0.01 -0.23 -0.04 0.97 -0.06 4hmgA1 VAL 130 HG23 -0.01 -0.03 -0.28 -0.04 0.95 0.59 4hmgA1 THR 131 H -0.04 0.82 0.11 -0.55 8.28 8.62 4hmgA1 THR 131 HA -0.02 0.04 0.78 -0.75 4.39 4.44 4hmgA1 THR 131 HB -0.07 -0.08 0.07 -0.04 4.32 4.20 4hmgA1 THR 131 HG23 -0.06 0.04 -0.02 -0.04 1.22 1.13 4hmgA1 GLN 132 H 0.02 0.14 0.10 -0.55 8.47 8.18 4hmgA1 GLN 132 HA -0.02 0.10 0.57 -0.75 4.36 4.26 4hmgA1 GLN 132 HB2 0.07 -0.00 0.11 -0.04 2.15 2.29 4hmgA1 GLN 132 HB3 0.08 0.03 0.08 -0.04 2.02 2.17 4hmgA1 GLN 132 HG2 0.10 -0.01 -0.01 -0.04 2.40 2.44 4hmgA1 GLN 132 HG3 0.17 0.02 -0.01 -0.04 2.39 2.53 4hmgA1 GLN 132 HE21 0.24 0.05 0.07 -0.04 6.97 7.29 4hmgA1 GLN 132 HE22 0.34 -0.03 0.08 -0.04 7.69 8.05 4hmgA1 ASN 133 H 0.01 0.09 0.05 -0.55 8.53 8.14 4hmgA1 ASN 133 HA 0.04 0.02 0.31 -0.75 4.76 4.37 4hmgA1 ASN 133 HB2 0.01 0.08 -0.56 -0.04 2.88 2.37 4hmgA1 ASN 133 HB3 0.02 0.01 0.10 -0.04 2.79 2.88 4hmgA1 ASN 133 HD21 0.08 0.01 -0.01 -0.04 7.03 7.07 4hmgA1 ASN 133 HD22 0.06 0.01 0.00 -0.04 7.74 7.76 4hmgA1 GLY 134 H -0.10 0.44 -0.17 -0.55 8.43 8.05 4hmgA1 GLY 134 HA2 -0.23 0.02 0.35 -0.51 4.01 3.64 4hmgA1 GLY 134 HA3 -0.46 0.01 0.23 -0.51 4.01 3.28 4hmgA1 GLY 135 H -0.23 0.19 0.13 -0.55 8.43 7.97 4hmgA1 GLY 135 HA2 0.16 0.11 0.50 -0.51 4.01 4.26 4hmgA1 GLY 135 HA3 0.09 0.03 0.06 -0.51 4.01 3.68 4hmgA1 SER 136 H 0.24 0.74 0.31 -0.55 8.46 9.21 4hmgA1 SER 136 HA 0.14 0.14 0.79 -0.75 4.49 4.81 4hmgA1 SER 136 HB2 0.69 0.12 -0.09 -0.04 3.95 4.64 4hmgA1 SER 136 HB3 0.69 0.04 -0.09 -0.04 3.93 4.53 4hmgA1 ASN 137 H 0.10 0.20 0.16 -0.55 8.53 8.44 4hmgA1 ASN 137 HA 0.05 0.13 0.54 -0.75 4.76 4.73 4hmgA1 ASN 137 HB2 0.03 -0.01 0.14 -0.04 2.88 2.99 4hmgA1 ASN 137 HB3 0.02 0.06 0.00 -0.04 2.79 2.83 4hmgA1 ASN 137 HD21 0.02 0.05 0.01 -0.04 7.03 7.07 4hmgA1 ASN 137 HD22 0.02 -0.00 -0.03 -0.04 7.74 7.69 4hmgA1 ALA 138 H 0.08 0.02 -0.21 -0.55 8.40 7.74 4hmgA1 ALA 138 HA -0.03 0.12 0.41 -0.75 4.34 4.09 4hmgA1 ALA 138 HB3 -0.11 0.04 -0.01 -0.04 1.41 1.29 4hmgA1 CYS 139 H 0.09 0.26 -0.84 -0.55 8.50 7.46 4hmgA1 CYS 139 HA -0.01 0.25 0.79 -0.75 4.58 4.85 4hmgA1 CYS 139 HB2 -0.03 -0.21 -0.18 -0.04 2.97 2.51 4hmgA1 CYS 139 HB3 0.10 0.32 -0.03 -0.04 2.97 3.32 4hmgA1 LYS 140 H 0.03 0.18 -0.09 -0.55 8.42 7.98 4hmgA1 LYS 140 HA 0.04 0.10 0.45 -0.75 4.32 4.16 4hmgA1 LYS 140 HB2 0.03 -0.14 0.11 -0.04 1.87 1.83 4hmgA1 LYS 140 HB3 0.03 0.37 -0.10 -0.04 1.79 2.05 4hmgA1 LYS 140 HG2 0.03 -0.01 0.03 -0.04 1.46 1.47 4hmgA1 LYS 140 HG3 0.02 -0.06 -0.01 -0.04 1.46 1.38 4hmgA1 LYS 140 HD2 0.04 0.02 -0.11 -0.04 1.69 1.60 4hmgA1 LYS 140 HD3 0.03 0.03 0.06 -0.04 1.68 1.77 4hmgA1 LYS 140 HE2 0.02 -0.12 -0.04 -0.04 2.99 2.81 4hmgA1 LYS 140 HE3 0.02 0.23 -0.29 -0.04 2.99 2.91 4hmgA1 ARG 141 H 0.04 0.32 -0.16 -0.55 8.46 8.10 4hmgA1 ARG 141 HA 0.03 0.07 0.86 -0.75 4.34 4.55 4hmgA1 ARG 141 HB2 0.04 0.03 0.07 -0.04 1.90 2.00 4hmgA1 ARG 141 HB3 0.03 -0.03 0.09 -0.04 1.80 1.86 4hmgA1 ARG 141 HG2 0.03 0.01 0.04 -0.04 1.67 1.71 4hmgA1 ARG 141 HG3 0.04 -0.01 -0.06 -0.04 1.67 1.61 4hmgA1 ARG 141 HD2 0.06 -0.07 0.08 -0.04 3.22 3.25 4hmgA1 ARG 141 HD3 0.04 -0.01 0.05 -0.04 3.22 3.25 4hmgA1 GLY 142 H 0.03 0.21 -0.20 -0.55 8.43 7.93 4hmgA1 GLY 142 HA2 0.03 0.00 0.25 -0.51 4.01 3.78 4hmgA1 GLY 142 HA3 0.02 0.07 0.40 -0.51 4.01 3.99 4hmgA1 PRO 143 HA 0.02 0.06 0.42 -0.51 4.44 4.42 4hmgA1 PRO 143 HB2 0.01 0.00 0.04 -0.04 2.28 2.29 4hmgA1 PRO 143 HB3 0.01 -0.02 0.11 -0.04 2.02 2.08 4hmgA1 PRO 143 HG2 0.02 0.04 0.11 -0.04 2.03 2.16 4hmgA1 PRO 143 HG3 0.01 0.01 0.09 -0.04 2.03 2.10 4hmgA1 PRO 143 HD2 0.02 0.25 0.32 -0.04 3.68 4.23 4hmgA1 PRO 143 HD3 0.02 0.06 0.21 -0.04 3.65 3.89 4hmgA1 GLY 144 H 0.02 0.28 -0.19 -0.55 8.43 8.01 4hmgA1 GLY 144 HA2 0.02 0.04 0.39 -0.51 4.01 3.95 4hmgA1 GLY 144 HA3 0.02 0.05 0.30 -0.51 4.01 3.87 4hmgA1 SER 145 H 0.02 0.05 0.12 -0.55 8.46 8.11 4hmgA1 SER 145 HA 0.05 0.14 0.61 -0.75 4.49 4.54 4hmgA1 SER 145 HB2 0.02 -0.02 -0.04 -0.04 3.95 3.88 4hmgA1 SER 145 HB3 0.06 -0.08 -0.49 -0.04 3.93 3.37 4hmgA1 GLY 146 H 0.10 0.48 0.21 -0.55 8.43 8.68 4hmgA1 GLY 146 HA2 0.10 0.12 0.59 -0.51 4.01 4.31 4hmgA1 GLY 146 HA3 0.08 0.03 0.37 -0.51 4.01 3.98 4hmgA1 PHE 147 H 0.14 0.34 0.19 -0.55 8.34 8.46 4hmgA1 PHE 147 HA -0.13 -0.02 0.65 -0.75 4.62 4.36 4hmgA1 PHE 147 HB2 0.13 0.01 -0.26 -0.04 3.15 2.99 4hmgA1 PHE 147 HB3 0.09 0.19 -0.06 -0.04 3.06 3.24 4hmgA1 PHE 147 HD2 0.14 0.12 -0.03 -0.04 7.28 7.48 4hmgA1 PHE 147 HE2 -0.35 -0.02 -0.15 -0.04 7.38 6.81 4hmgA1 PHE 147 HZ -0.53 -0.00 -0.15 -0.04 7.32 6.59 4hmgA1 PHE 148 H -0.95 0.04 0.07 -0.55 8.34 6.94 4hmgA1 PHE 148 HA -0.14 0.24 0.30 -0.75 4.62 4.27 4hmgA1 PHE 148 HB2 -0.27 -0.09 0.05 -0.04 3.15 2.80 4hmgA1 PHE 148 HB3 -0.19 0.39 -0.19 -0.04 3.06 3.03 4hmgA1 PHE 148 HD2 -0.85 -0.01 -0.28 -0.04 7.28 6.10 4hmgA1 PHE 148 HE2 -0.40 -0.03 -0.14 -0.04 7.38 6.77 4hmgA1 PHE 148 HZ -0.19 0.25 -0.12 -0.04 7.32 7.22 4hmgA1 SER 149 H 0.06 0.55 0.36 -0.55 8.46 8.88 4hmgA1 SER 149 HA 0.06 0.05 0.29 -0.75 4.49 4.13 4hmgA1 SER 149 HB2 -0.02 -0.03 0.15 -0.04 3.95 4.01 4hmgA1 SER 149 HB3 0.02 -0.02 0.15 -0.04 3.93 4.03 4hmgA1 ARG 150 H 0.05 0.14 -0.49 -0.55 8.46 7.61 4hmgA1 ARG 150 HA -0.19 0.21 1.03 -0.75 4.34 4.63 4hmgA1 ARG 150 HB2 -0.01 0.04 -0.02 -0.04 1.90 1.86 4hmgA1 ARG 150 HB3 -0.32 -0.11 0.10 -0.04 1.80 1.44 4hmgA1 ARG 150 HG2 -0.13 -0.07 -0.35 -0.04 1.67 1.08 4hmgA1 ARG 150 HG3 -0.10 0.17 -0.10 -0.04 1.67 1.60 4hmgA1 ARG 150 HD2 -2.08 -0.08 -0.09 -0.04 3.22 0.93 4hmgA1 ARG 150 HD3 -0.57 0.25 -0.20 -0.04 3.22 2.66 4hmgA1 LEU 151 H 0.17 0.33 -0.01 -0.55 8.37 8.31 4hmgA1 LEU 151 HA 0.16 0.30 0.90 -0.75 4.35 4.95 4hmgA1 LEU 151 HB2 0.32 -0.07 -0.02 -0.04 1.64 1.83 4hmgA1 LEU 151 HB3 0.25 -0.04 -0.09 -0.04 1.64 1.72 4hmgA1 LEU 151 HG -0.03 -0.03 -0.29 -0.04 1.64 1.25 4hmgA1 LEU 151 HD13 -0.34 -0.04 -0.17 -0.04 0.93 0.33 4hmgA1 LEU 151 HD23 0.08 0.03 -0.20 -0.04 0.89 0.76 4hmgA1 ASN 152 H 0.10 0.46 -0.07 -0.55 8.53 8.47 4hmgA1 ASN 152 HA 0.12 0.15 0.73 -0.75 4.76 5.02 4hmgA1 ASN 152 HB2 0.11 0.11 -0.42 -0.04 2.88 2.64 4hmgA1 ASN 152 HB3 -0.06 -0.08 -0.05 -0.04 2.79 2.56 4hmgA1 ASN 152 HD21 0.18 -0.06 -0.03 -0.04 7.03 7.08 4hmgA1 ASN 152 HD22 0.24 0.08 -0.10 -0.04 7.74 7.92 4hmgA1 TRP 153 H 0.04 0.32 -0.04 -0.55 7.97 7.74 4hmgA1 TRP 153 HA -0.21 0.05 0.59 -0.75 4.62 4.30 4hmgA1 TRP 153 HB2 -1.05 -0.00 -0.07 -0.04 3.23 2.07 4hmgA1 TRP 153 HB3 -0.46 0.01 -0.01 -0.04 3.23 2.73 4hmgA1 TRP 153 HD1 -0.10 0.15 -0.13 -0.04 7.22 7.10 4hmgA1 TRP 153 HE1 -0.10 -0.01 -0.13 -0.04 10.20 9.91 4hmgA1 TRP 153 HE3 -1.04 0.05 -0.38 -0.04 7.59 6.18 4hmgA1 TRP 153 HZ2 -0.73 -0.04 -0.11 -0.04 7.44 6.52 4hmgA1 TRP 153 HZ3 -0.12 -0.06 -0.30 -0.04 7.13 6.60 4hmgA1 TRP 153 HH2 -0.04 -0.06 -0.09 -0.04 7.19 6.95 4hmgA1 LEU 154 H 0.23 0.35 0.28 -0.55 8.37 8.68 4hmgA1 LEU 154 HA -0.01 0.26 0.79 -0.75 4.35 4.63 4hmgA1 LEU 154 HB2 -0.07 0.07 0.13 -0.04 1.64 1.73 4hmgA1 LEU 154 HB3 0.03 -0.00 -0.14 -0.04 1.64 1.48 4hmgA1 LEU 154 HG -0.21 0.00 -0.19 -0.04 1.64 1.20 4hmgA1 LEU 154 HD13 -0.37 0.06 -0.28 -0.04 0.93 0.29 4hmgA1 LEU 154 HD23 -0.99 -0.02 -0.10 -0.04 0.89 -0.27 4hmgA1 THR 155 H 0.01 0.64 0.30 -0.55 8.28 8.68 4hmgA1 THR 155 HA 0.23 0.15 0.82 -0.75 4.39 4.83 4hmgA1 THR 155 HB -0.14 0.10 0.02 -0.04 4.32 4.26 4hmgA1 THR 155 HG23 -0.40 0.01 -0.01 -0.04 1.22 0.79 4hmgA1 LYS 156 H 0.10 0.60 0.28 -0.55 8.42 8.85 4hmgA1 LYS 156 HA 0.16 0.04 0.57 -0.75 4.32 4.35 4hmgA1 LYS 156 HB2 0.11 0.05 -0.37 -0.04 1.87 1.62 4hmgA1 LYS 156 HB3 0.26 -0.06 -0.20 -0.04 1.79 1.75 4hmgA1 LYS 156 HG2 0.02 -0.02 -0.29 -0.04 1.46 1.12 4hmgA1 LYS 156 HG3 -0.01 0.02 0.11 -0.04 1.46 1.53 4hmgA1 LYS 156 HD2 0.00 -0.10 -0.58 -0.04 1.69 0.97 4hmgA1 LYS 156 HD3 0.02 -0.12 -0.39 -0.04 1.68 1.15 4hmgA1 LYS 156 HE2 -0.05 -0.07 0.04 -0.04 2.99 2.86 4hmgA1 LYS 156 HE3 -0.02 -0.01 0.00 -0.04 2.99 2.92 4hmgA1 SER 157 H -0.01 0.48 0.39 -0.55 8.46 8.77 4hmgA1 SER 157 HA -0.02 0.12 0.84 -0.75 4.49 4.68 4hmgA1 SER 157 HB2 -0.02 -0.09 -0.38 -0.04 3.95 3.41 4hmgA1 SER 157 HB3 -0.01 0.06 -0.07 -0.04 3.93 3.87 4hmgA1 GLY 158 H -0.01 0.13 0.08 -0.55 8.43 8.08 4hmgA1 GLY 158 HA2 -0.01 0.01 0.37 -0.51 4.01 3.87 4hmgA1 GLY 158 HA3 0.00 0.00 0.46 -0.51 4.01 3.96 4hmgA1 SER 159 H 0.01 0.19 0.32 -0.55 8.46 8.43 4hmgA1 SER 159 HA 0.01 0.21 0.79 -0.75 4.49 4.75 4hmgA1 SER 159 HB2 0.01 -0.01 0.13 -0.04 3.95 4.04 4hmgA1 SER 159 HB3 0.01 0.02 -0.23 -0.04 3.93 3.68 4hmgA1 THR 160 H 0.04 0.59 0.14 -0.55 8.28 8.50 4hmgA1 THR 160 HA 0.08 0.16 0.79 -0.75 4.39 4.66 4hmgA1 THR 160 HB 0.05 0.02 -0.16 -0.04 4.32 4.19 4hmgA1 THR 160 HG23 0.05 0.03 0.02 -0.04 1.22 1.28 4hmgA1 TYR 161 H 0.18 0.28 0.11 -0.55 8.29 8.31 4hmgA1 TYR 161 HA 0.04 0.15 0.74 -0.75 4.56 4.74 4hmgA1 TYR 161 HB2 0.07 -0.06 -0.11 -0.04 3.06 2.91 4hmgA1 TYR 161 HB3 0.07 0.10 0.23 -0.04 2.98 3.34 4hmgA1 TYR 161 HD2 0.07 0.10 -0.22 -0.04 7.15 7.06 4hmgA1 TYR 161 HE2 0.08 -0.02 -0.34 -0.04 6.85 6.53 4hmgA1 PRO 162 HA 0.06 0.06 0.59 -0.51 4.44 4.64 4hmgA1 PRO 162 HB2 0.01 0.06 0.05 -0.04 2.28 2.36 4hmgA1 PRO 162 HB3 0.01 -0.02 0.09 -0.04 2.02 2.05 4hmgA1 PRO 162 HG2 -0.07 -0.03 -0.18 -0.04 2.03 1.71 4hmgA1 PRO 162 HG3 -0.04 0.17 0.12 -0.04 2.03 2.23 4hmgA1 PRO 162 HD2 -0.28 0.06 0.04 -0.04 3.68 3.46 4hmgA1 PRO 162 HD3 -0.04 0.23 -0.00 -0.04 3.65 3.79 4hmgA1 VAL 163 H 0.04 0.10 0.12 -0.55 8.24 7.96 4hmgA1 VAL 163 HA 0.10 0.28 1.16 -0.75 4.13 4.91 4hmgA1 VAL 163 HB 0.04 0.04 0.04 -0.04 2.12 2.20 4hmgA1 VAL 163 HG13 0.05 -0.02 0.03 -0.04 0.97 0.99 4hmgA1 VAL 163 HG23 0.02 -0.02 0.07 -0.04 0.95 0.99 4hmgA1 LEU 164 H 0.10 0.52 0.26 -0.55 8.37 8.70 4hmgA1 LEU 164 HA 0.10 0.05 0.67 -0.75 4.35 4.41 4hmgA1 LEU 164 HB2 0.13 0.06 0.19 -0.04 1.64 1.98 4hmgA1 LEU 164 HB3 0.29 -0.03 -0.04 -0.04 1.64 1.82 4hmgA1 LEU 164 HG 0.55 -0.05 -0.05 -0.04 1.64 2.06 4hmgA1 LEU 164 HD13 -0.00 0.03 -0.18 -0.04 0.93 0.73 4hmgA1 LEU 164 HD23 -0.06 -0.00 -0.10 -0.04 0.89 0.68 4hmgA1 ASN 165 H 0.06 0.18 0.04 -0.55 8.53 8.26 4hmgA1 ASN 165 HA 0.03 0.23 0.80 -0.75 4.76 5.06 4hmgA1 ASN 165 HB2 0.02 0.07 -0.29 -0.04 2.88 2.63 4hmgA1 ASN 165 HB3 0.00 -0.03 0.14 -0.04 2.79 2.86 4hmgA1 ASN 165 HD21 -0.02 -0.03 -0.06 -0.04 7.03 6.88 4hmgA1 ASN 165 HD22 -0.02 -0.03 0.02 -0.04 7.74 7.67 4hmgA1 VAL 166 H 0.03 0.64 0.30 -0.55 8.24 8.66 4hmgA1 VAL 166 HA -0.08 0.22 1.14 -0.75 4.13 4.66 4hmgA1 VAL 166 HB -0.19 0.03 0.13 -0.04 2.12 2.04 4hmgA1 VAL 166 HG13 -0.31 -0.01 -0.13 -0.04 0.97 0.48 4hmgA1 VAL 166 HG23 -0.04 -0.00 -0.09 -0.04 0.95 0.78 4hmgA1 THR 167 H -0.10 0.23 0.27 -0.55 8.28 8.13 4hmgA1 THR 167 HA -0.05 0.43 1.06 -0.75 4.39 5.08 4hmgA1 THR 167 HB -0.07 -0.04 0.09 -0.04 4.32 4.25 4hmgA1 THR 167 HG23 -0.06 -0.02 -0.13 -0.04 1.22 0.97 4hmgA1 MET 168 H -0.07 0.43 0.15 -0.55 8.47 8.42 4hmgA1 MET 168 HA -0.17 0.15 0.63 -0.75 4.52 4.38 4hmgA1 MET 168 HB2 -0.35 0.03 -0.23 -0.04 2.15 1.56 4hmgA1 MET 168 HB3 -0.08 -0.06 0.11 -0.04 2.03 1.95 4hmgA1 MET 168 HG2 -0.11 -0.04 -0.07 -0.04 2.63 2.37 4hmgA1 MET 168 HG3 -0.04 0.09 -0.10 -0.04 2.56 2.48 4hmgA1 MET 168 HE3 -1.22 0.03 -0.22 -0.04 2.10 0.64 4hmgA1 PRO 169 HA -0.04 0.08 0.70 -0.51 4.44 4.68 4hmgA1 PRO 169 HB2 -0.05 0.07 -0.08 -0.04 2.28 2.18 4hmgA1 PRO 169 HB3 -0.05 0.02 0.07 -0.04 2.02 2.01 4hmgA1 PRO 169 HG2 -0.07 -0.02 0.07 -0.04 2.03 1.97 4hmgA1 PRO 169 HG3 -0.06 0.05 0.04 -0.04 2.03 2.02 4hmgA1 PRO 169 HD2 -0.10 0.13 0.19 -0.04 3.68 3.85 4hmgA1 PRO 169 HD3 -0.08 0.13 0.02 -0.04 3.65 3.68 4hmgA1 ASN 170 H -0.04 0.76 0.22 -0.55 8.53 8.91 4hmgA1 ASN 170 HA -0.12 0.13 0.89 -0.75 4.76 4.91 4hmgA1 ASN 170 HB2 -0.03 -0.01 -0.02 -0.04 2.88 2.77 4hmgA1 ASN 170 HB3 -0.07 -0.14 0.35 -0.04 2.79 2.88 4hmgA1 ASN 170 HD21 -0.21 0.46 0.03 -0.04 7.03 7.28 4hmgA1 ASN 170 HD22 -0.07 0.09 -0.59 -0.04 7.74 7.13 4hmgA1 ASN 171 H -0.12 0.28 0.00 -0.55 8.53 8.14 4hmgA1 ASN 171 HA -0.09 0.19 0.87 -0.75 4.76 4.97 4hmgA1 ASN 171 HB2 -0.08 0.02 0.07 -0.04 2.88 2.85 4hmgA1 ASN 171 HB3 -0.07 -0.01 0.05 -0.04 2.79 2.72 4hmgA1 ASN 171 HD21 -0.05 -0.01 -0.02 -0.04 7.03 6.91 4hmgA1 ASN 171 HD22 -0.05 0.01 -0.01 -0.04 7.74 7.65 4hmgA1 ASP 172 H -0.31 0.02 -0.07 -0.55 8.40 7.50 4hmgA1 ASP 172 HA -0.21 0.12 0.43 -0.75 4.63 4.22 4hmgA1 ASP 172 HB2 -1.30 0.05 -0.00 -0.04 2.71 1.42 4hmgA1 ASP 172 HB3 -0.89 -0.04 0.10 -0.04 2.70 1.83 4hmgA1 ASN 173 H -0.19 0.12 0.11 -0.55 8.53 8.03 4hmgA1 ASN 173 HA -0.09 0.18 0.53 -0.75 4.76 4.63 4hmgA1 ASN 173 HB2 0.01 0.01 0.20 -0.04 2.88 3.07 4hmgA1 ASN 173 HB3 -0.02 0.01 0.09 -0.04 2.79 2.83 4hmgA1 ASN 173 HD21 0.14 -0.00 -0.03 -0.04 7.03 7.10 4hmgA1 ASN 173 HD22 0.08 0.01 0.03 -0.04 7.74 7.82 4hmgA1 PHE 174 H -0.68 0.12 -0.48 -0.55 8.34 6.74 4hmgA1 PHE 174 HA -0.01 0.20 0.90 -0.75 4.62 4.94 4hmgA1 PHE 174 HB2 -0.01 0.10 0.12 -0.04 3.15 3.32 4hmgA1 PHE 174 HB3 -0.01 0.02 -0.10 -0.04 3.06 2.94 4hmgA1 PHE 174 HD2 -0.05 0.16 -0.29 -0.04 7.28 7.06 4hmgA1 PHE 174 HE2 -0.12 0.00 -0.09 -0.04 7.38 7.13 4hmgA1 PHE 174 HZ 0.15 0.01 -0.06 -0.04 7.32 7.37 4hmgA1 ASP 175 H 0.16 0.13 0.15 -0.55 8.40 8.30 4hmgA1 ASP 175 HA 0.04 0.22 0.69 -0.75 4.63 4.83 4hmgA1 ASP 175 HB2 0.09 -0.01 0.07 -0.04 2.71 2.83 4hmgA1 ASP 175 HB3 0.09 0.01 -0.09 -0.04 2.70 2.66 4hmgA1 LYS 176 H 0.05 0.54 0.29 -0.55 8.42 8.74 4hmgA1 LYS 176 HA 0.01 0.22 0.84 -0.75 4.32 4.64 4hmgA1 LYS 176 HB2 -0.07 -0.01 0.14 -0.04 1.87 1.88 4hmgA1 LYS 176 HB3 -0.51 0.01 -0.08 -0.04 1.79 1.16 4hmgA1 LYS 176 HG2 -1.28 0.01 -0.13 -0.04 1.46 0.02 4hmgA1 LYS 176 HG3 -0.38 0.07 -0.24 -0.04 1.46 0.87 4hmgA1 LYS 176 HD2 -0.15 0.00 -0.07 -0.04 1.69 1.43 4hmgA1 LYS 176 HD3 -0.41 0.00 -0.11 -0.04 1.68 1.12 4hmgA1 LYS 176 HE2 -0.81 -0.00 -0.05 -0.04 2.99 2.09 4hmgA1 LYS 176 HE3 -0.37 -0.16 0.04 -0.04 2.99 2.46 4hmgA1 LEU 177 H 0.14 0.71 0.25 -0.55 8.37 8.91 4hmgA1 LEU 177 HA 0.23 0.11 0.83 -0.75 4.35 4.77 4hmgA1 LEU 177 HB2 0.11 -0.01 -0.08 -0.04 1.64 1.62 4hmgA1 LEU 177 HB3 0.22 0.07 0.12 -0.04 1.64 2.01 4hmgA1 LEU 177 HG 0.20 -0.01 -0.39 -0.04 1.64 1.39 4hmgA1 LEU 177 HD13 0.05 -0.01 -0.17 -0.04 0.93 0.76 4hmgA1 LEU 177 HD23 -0.17 0.00 -0.13 -0.04 0.89 0.56 4hmgA1 TYR 178 H 0.51 0.67 0.25 -0.55 8.29 9.16 4hmgA1 TYR 178 HA 0.41 0.27 1.12 -0.75 4.56 5.61 4hmgA1 TYR 178 HB2 0.37 -0.04 0.11 -0.04 3.06 3.45 4hmgA1 TYR 178 HB3 0.38 0.04 -0.05 -0.04 2.98 3.31 4hmgA1 TYR 178 HD2 0.28 0.12 -0.09 -0.04 7.15 7.41 4hmgA1 TYR 178 HE2 0.26 -0.03 -0.16 -0.04 6.85 6.88 4hmgA1 ILE 179 H 0.52 0.26 0.15 -0.55 8.25 8.63 4hmgA1 ILE 179 HA 0.23 0.20 0.97 -0.75 4.18 4.83 4hmgA1 ILE 179 HB 0.31 0.04 0.09 -0.04 1.89 2.28 4hmgA1 ILE 179 HG12 0.22 -0.03 -0.17 -0.04 1.49 1.46 4hmgA1 ILE 179 HG13 -0.10 0.01 -0.12 -0.04 1.21 0.96 4hmgA1 ILE 179 HG23 -0.03 0.01 -0.13 -0.04 0.93 0.74 4hmgA1 ILE 179 HD13 -0.02 -0.01 -0.11 -0.04 0.88 0.70 4hmgA1 TRP 180 H -0.17 0.49 0.23 -0.55 7.97 7.98 4hmgA1 TRP 180 HA 0.08 0.27 0.80 -0.75 4.62 5.01 4hmgA1 TRP 180 HB2 0.02 0.01 0.10 -0.04 3.23 3.32 4hmgA1 TRP 180 HB3 0.09 0.01 -0.22 -0.04 3.23 3.07 4hmgA1 TRP 180 HD1 0.19 0.02 -0.41 -0.04 7.22 6.98 4hmgA1 TRP 180 HE1 0.07 0.01 -0.38 -0.04 10.20 9.86 4hmgA1 TRP 180 HE3 -0.03 0.14 -0.20 -0.04 7.59 7.46 4hmgA1 TRP 180 HZ2 -0.09 0.04 -0.14 -0.04 7.44 7.21 4hmgA1 TRP 180 HZ3 -0.33 -0.00 -0.23 -0.04 7.13 6.53 4hmgA1 TRP 180 HH2 -0.38 -0.01 -0.20 -0.04 7.19 6.56 4hmgA1 GLY 181 H 0.43 0.43 0.27 -0.55 8.43 9.02 4hmgA1 GLY 181 HA2 0.16 0.16 0.76 -0.51 4.01 4.58 4hmgA1 GLY 181 HA3 0.09 -0.00 0.29 -0.51 4.01 3.87 4hmgA1 ILE 182 H 0.10 0.43 0.32 -0.55 8.25 8.54 4hmgA1 ILE 182 HA -0.03 0.35 0.88 -0.75 4.18 4.62 4hmgA1 ILE 182 HB 0.07 -0.01 -0.27 -0.04 1.89 1.64 4hmgA1 ILE 182 HG12 -0.28 0.01 -0.24 -0.04 1.49 0.94 4hmgA1 ILE 182 HG13 -0.14 0.16 0.02 -0.04 1.21 1.21 4hmgA1 ILE 182 HG23 -0.04 0.00 -0.12 -0.04 0.93 0.74 4hmgA1 ILE 182 HD13 -0.09 -0.02 -0.36 -0.04 0.88 0.36 4hmgA1 HIS 183 H -0.10 0.55 0.25 -0.55 8.41 8.57 4hmgA1 HIS 183 HA -0.09 0.17 0.97 -0.75 4.63 4.92 4hmgA1 HIS 183 HB2 -0.29 -0.01 -0.05 -0.04 3.26 2.87 4hmgA1 HIS 183 HB3 -0.07 -0.04 0.09 -0.04 3.20 3.14 4hmgA1 HIS 183 HD2 -0.31 0.01 -0.20 -0.04 6.97 6.43 4hmgA1 HIS 183 HE1 0.35 -0.10 -0.12 -0.04 7.75 7.84 4hmgA1 HIS 184 H -0.08 0.78 0.29 -0.55 8.41 8.85 4hmgA1 HIS 184 HA -0.04 0.06 0.81 -0.75 4.63 4.70 4hmgA1 HIS 184 HB2 -0.05 -0.10 0.25 -0.04 3.26 3.32 4hmgA1 HIS 184 HB3 -0.02 0.47 0.13 -0.04 3.20 3.74 4hmgA1 HIS 184 HD2 0.02 0.02 -0.27 -0.04 6.97 6.70 4hmgA1 HIS 184 HE1 0.05 0.08 -0.05 -0.04 7.75 7.78 4hmgA1 PRO 185 HA 0.04 0.01 0.45 -0.51 4.44 4.43 4hmgA1 PRO 185 HB2 0.13 0.02 -0.09 -0.04 2.28 2.30 4hmgA1 PRO 185 HB3 0.21 -0.08 -0.06 -0.04 2.02 2.05 4hmgA1 PRO 185 HG2 0.31 0.05 -0.05 -0.04 2.03 2.30 4hmgA1 PRO 185 HG3 0.54 0.06 -0.14 -0.04 2.03 2.45 4hmgA1 PRO 185 HD2 0.09 0.06 0.01 -0.04 3.68 3.80 4hmgA1 PRO 185 HD3 0.05 0.41 0.09 -0.04 3.65 4.15 4hmgA1 SER 186 H 0.12 0.05 0.16 -0.55 8.46 8.25 4hmgA1 SER 186 HA 0.06 0.47 0.49 -0.75 4.49 4.76 4hmgA1 SER 186 HB2 0.09 0.03 -0.04 -0.04 3.95 3.99 4hmgA1 SER 186 HB3 0.09 0.01 -0.20 -0.04 3.93 3.80 4hmgA1 THR 187 H 0.09 0.05 0.01 -0.55 8.28 7.89 4hmgA1 THR 187 HA 0.06 0.32 0.95 -0.75 4.39 4.97 4hmgA1 THR 187 HB 0.05 -0.03 0.08 -0.04 4.32 4.38 4hmgA1 THR 187 HG23 0.07 0.05 -0.14 -0.04 1.22 1.15 4hmgA1 ASN 188 H 0.05 0.25 0.14 -0.55 8.53 8.42 4hmgA1 ASN 188 HA 0.06 0.16 0.38 -0.75 4.76 4.60 4hmgA1 ASN 188 HB2 0.04 0.00 0.16 -0.04 2.88 3.04 4hmgA1 ASN 188 HB3 0.03 0.04 -0.01 -0.04 2.79 2.81 4hmgA1 ASN 188 HD21 0.03 0.06 0.03 -0.04 7.03 7.11 4hmgA1 ASN 188 HD22 0.03 -0.02 0.04 -0.04 7.74 7.75 4hmgA1 GLN 189 H 0.04 0.03 -0.23 -0.55 8.47 7.76 4hmgA1 GLN 189 HA 0.03 0.16 0.55 -0.75 4.36 4.34 4hmgA1 GLN 189 HB2 0.03 0.07 0.06 -0.04 2.15 2.27 4hmgA1 GLN 189 HB3 0.04 -0.10 0.07 -0.04 2.02 1.99 4hmgA1 GLN 189 HG2 0.02 0.03 -0.12 -0.04 2.40 2.29 4hmgA1 GLN 189 HG3 0.03 0.04 -0.03 -0.04 2.39 2.38 4hmgA1 GLN 189 HE21 0.03 0.01 -0.10 -0.04 6.97 6.87 4hmgA1 GLN 189 HE22 0.01 0.03 -0.22 -0.04 7.69 7.48 4hmgA1 GLU 190 H 0.06 0.00 -0.22 -0.55 8.60 7.90 4hmgA1 GLU 190 HA 0.03 0.08 0.31 -0.75 4.29 3.96 4hmgA1 GLU 190 HB2 0.09 -0.07 0.15 -0.04 2.09 2.22 4hmgA1 GLU 190 HB3 0.12 0.06 0.16 -0.04 1.99 2.28 4hmgA1 GLU 190 HG2 0.17 0.09 -0.03 -0.04 2.34 2.53 4hmgA1 GLU 190 HG3 0.11 0.06 0.06 -0.04 2.34 2.53 4hmgA1 GLN 191 H 0.08 0.33 -0.36 -0.55 8.47 7.98 4hmgA1 GLN 191 HA 0.22 -0.01 0.30 -0.75 4.36 4.11 4hmgA1 GLN 191 HB2 0.11 -0.06 0.05 -0.04 2.15 2.20 4hmgA1 GLN 191 HB3 0.07 0.16 0.15 -0.04 2.02 2.37 4hmgA1 GLN 191 HG2 0.07 0.25 0.01 -0.04 2.40 2.69 4hmgA1 GLN 191 HG3 0.08 0.26 -0.19 -0.04 2.39 2.50 4hmgA1 GLN 191 HE21 0.03 -0.17 -0.13 -0.04 6.97 6.66 4hmgA1 GLN 191 HE22 0.08 0.46 -0.33 -0.04 7.69 7.87 4hmgA1 THR 192 H 0.04 0.32 -0.13 -0.55 8.28 7.97 4hmgA1 THR 192 HA 0.02 0.12 0.11 -0.75 4.39 3.89 4hmgA1 THR 192 HB 0.01 -0.00 0.05 -0.04 4.32 4.34 4hmgA1 THR 192 HG23 0.03 0.05 -0.04 -0.04 1.22 1.22 4hmgA1 SER 193 H -0.01 0.60 -0.13 -0.55 8.46 8.37 4hmgA1 SER 193 HA -0.04 0.01 0.28 -0.75 4.49 3.99 4hmgA1 SER 193 HB2 -0.05 0.02 0.09 -0.04 3.95 3.97 4hmgA1 SER 193 HB3 -0.05 -0.04 0.03 -0.04 3.93 3.83 4hmgA1 LEU 194 H -0.18 0.45 -0.32 -0.55 8.37 7.77 4hmgA1 LEU 194 HA -0.32 0.08 0.61 -0.75 4.35 3.96 4hmgA1 LEU 194 HB2 -0.38 0.36 0.20 -0.04 1.64 1.79 4hmgA1 LEU 194 HB3 -1.70 -0.03 0.07 -0.04 1.64 -0.07 4hmgA1 LEU 194 HG -0.59 -0.01 -0.01 -0.04 1.64 1.00 4hmgA1 LEU 194 HD13 -0.28 -0.00 -0.05 -0.04 0.93 0.56 4hmgA1 LEU 194 HD23 -0.01 -0.03 -0.04 -0.04 0.89 0.77 4hmgA1 TYR 195 H -0.20 0.81 0.18 -0.55 8.29 8.53 4hmgA1 TYR 195 HA -0.18 0.13 0.84 -0.75 4.56 4.59 4hmgA1 TYR 195 HB2 -0.17 0.15 0.06 -0.04 3.06 3.05 4hmgA1 TYR 195 HB3 -0.61 -0.10 0.21 -0.04 2.98 2.44 4hmgA1 TYR 195 HD2 -0.16 0.09 0.02 -0.04 7.15 7.06 4hmgA1 TYR 195 HE2 0.27 0.16 -0.01 -0.04 6.85 7.22 4hmgA1 VAL 196 H -0.01 0.49 -0.10 -0.55 8.24 8.07 4hmgA1 VAL 196 HA 0.02 0.14 0.41 -0.75 4.13 3.94 4hmgA1 VAL 196 HB 0.10 0.16 0.30 -0.04 2.12 2.63 4hmgA1 VAL 196 HG13 0.05 -0.03 -0.03 -0.04 0.97 0.91 4hmgA1 VAL 196 HG23 0.07 -0.02 -0.33 -0.04 0.95 0.63 4hmgA1 GLN 197 H 0.04 0.58 0.07 -0.55 8.47 8.61 4hmgA1 GLN 197 HA 0.03 -0.01 0.40 -0.75 4.36 4.03 4hmgA1 GLN 197 HB2 0.00 0.16 0.10 -0.04 2.15 2.37 4hmgA1 GLN 197 HB3 0.02 -0.07 0.03 -0.04 2.02 1.96 4hmgA1 GLN 197 HG2 0.04 -0.07 0.11 -0.04 2.40 2.43 4hmgA1 GLN 197 HG3 0.05 -0.09 0.09 -0.04 2.39 2.40 4hmgA1 GLN 197 HE21 0.21 0.22 0.22 -0.04 6.97 7.58 4hmgA1 GLN 197 HE22 0.10 0.08 0.35 -0.04 7.69 8.18 4hmgA1 ALA 198 H 0.02 0.10 0.15 -0.55 8.40 8.13 4hmgA1 ALA 198 HA 0.04 0.10 0.45 -0.75 4.34 4.16 4hmgA1 ALA 198 HB3 0.02 -0.01 0.09 -0.04 1.41 1.48 4hmgA1 SER 199 H 0.01 0.16 -0.21 -0.55 8.46 7.88 4hmgA1 SER 199 HA 0.01 0.11 0.73 -0.75 4.49 4.58 4hmgA1 SER 199 HB2 0.00 -0.04 0.09 -0.04 3.95 3.97 4hmgA1 SER 199 HB3 0.00 0.10 0.08 -0.04 3.93 4.07 4hmgA1 GLY 200 H -0.04 0.08 -0.03 -0.55 8.43 7.90 4hmgA1 GLY 200 HA2 -0.08 0.21 0.57 -0.51 4.01 4.21 4hmgA1 GLY 200 HA3 -0.15 -0.04 0.13 -0.51 4.01 3.45 4hmgA1 ARG 201 H -0.09 0.32 0.21 -0.55 8.46 8.35 4hmgA1 ARG 201 HA -0.05 0.21 0.73 -0.75 4.34 4.48 4hmgA1 ARG 201 HB2 -0.03 0.12 -0.26 -0.04 1.90 1.69 4hmgA1 ARG 201 HB3 -0.03 -0.14 -0.02 -0.04 1.80 1.57 4hmgA1 ARG 201 HG2 -0.05 0.07 -0.18 -0.04 1.67 1.47 4hmgA1 ARG 201 HG3 -0.03 0.01 -0.05 -0.04 1.67 1.56 4hmgA1 ARG 201 HD2 -0.03 -0.01 -0.11 -0.04 3.22 3.03 4hmgA1 ARG 201 HD3 -0.02 -0.01 -0.10 -0.04 3.22 3.06 4hmgA1 VAL 202 H -0.07 0.67 0.35 -0.55 8.24 8.65 4hmgA1 VAL 202 HA -0.12 0.20 0.89 -0.75 4.13 4.35 4hmgA1 VAL 202 HB -0.05 -0.06 0.10 -0.04 2.12 2.08 4hmgA1 VAL 202 HG13 -0.33 -0.00 -0.13 -0.04 0.97 0.47 4hmgA1 VAL 202 HG23 -0.08 0.00 -0.17 -0.04 0.95 0.66 4hmgA1 THR 203 H -0.16 0.73 0.34 -0.55 8.28 8.65 4hmgA1 THR 203 HA -0.12 0.26 1.10 -0.75 4.39 4.88 4hmgA1 THR 203 HB -0.08 0.01 0.18 -0.04 4.32 4.38 4hmgA1 THR 203 HG23 -0.06 -0.02 -0.12 -0.04 1.22 0.98 4hmgA1 VAL 204 H -0.23 0.65 0.31 -0.55 8.24 8.43 4hmgA1 VAL 204 HA -0.32 0.23 1.04 -0.75 4.13 4.33 4hmgA1 VAL 204 HB -0.45 -0.01 0.11 -0.04 2.12 1.73 4hmgA1 VAL 204 HG13 -0.36 -0.01 -0.15 -0.04 0.97 0.42 4hmgA1 VAL 204 HG23 -1.62 -0.03 -0.16 -0.04 0.95 -0.90 4hmgA1 SER 205 H -0.12 0.45 0.29 -0.55 8.46 8.53 4hmgA1 SER 205 HA -0.03 0.21 0.99 -0.75 4.49 4.90 4hmgA1 SER 205 HB2 -0.03 0.16 0.16 -0.04 3.95 4.20 4hmgA1 SER 205 HB3 -0.05 -0.10 0.01 -0.04 3.93 3.75 4hmgA1 THR 206 H -0.01 0.82 0.44 -0.55 8.28 8.98 4hmgA1 THR 206 HA -0.01 0.52 0.82 -0.75 4.39 4.96 4hmgA1 THR 206 HB 0.02 -0.15 0.27 -0.04 4.32 4.42 4hmgA1 THR 206 HG23 0.04 0.06 -0.11 -0.04 1.22 1.17 4hmgA1 ARG 207 H -0.00 0.09 0.25 -0.55 8.46 8.25 4hmgA1 ARG 207 HA -0.01 0.13 0.54 -0.75 4.34 4.24 4hmgA1 ARG 207 HB2 -0.00 -0.03 0.14 -0.04 1.90 1.96 4hmgA1 ARG 207 HB3 -0.00 0.04 0.07 -0.04 1.80 1.86 4hmgA1 ARG 207 HG2 -0.01 0.04 0.04 -0.04 1.67 1.69 4hmgA1 ARG 207 HG3 -0.01 -0.09 0.12 -0.04 1.67 1.65 4hmgA1 ARG 207 HD2 -0.01 0.03 0.04 -0.04 3.22 3.24 4hmgA1 ARG 207 HD3 -0.01 0.00 0.02 -0.04 3.22 3.19 4hmgA1 ARG 208 H 0.01 -0.04 -0.10 -0.55 8.46 7.78 4hmgA1 ARG 208 HA 0.01 0.14 0.55 -0.75 4.34 4.29 4hmgA1 ARG 208 HB2 0.02 -0.00 0.02 -0.04 1.90 1.91 4hmgA1 ARG 208 HB3 0.02 0.03 0.04 -0.04 1.80 1.84 4hmgA1 ARG 208 HG2 0.02 -0.09 0.08 -0.04 1.67 1.64 4hmgA1 ARG 208 HG3 0.03 0.02 0.02 -0.04 1.67 1.70 4hmgA1 ARG 208 HD2 0.02 0.02 0.01 -0.04 3.22 3.23 4hmgA1 ARG 208 HD3 0.01 -0.01 -0.06 -0.04 3.22 3.12 4hmgA1 SER 209 H 0.01 0.06 -0.05 -0.55 8.46 7.93 4hmgA1 SER 209 HA 0.00 0.22 0.89 -0.75 4.49 4.84 4hmgA1 SER 209 HB2 -0.00 0.04 0.09 -0.04 3.95 4.04 4hmgA1 SER 209 HB3 0.01 0.03 -0.23 -0.04 3.93 3.69 4hmgA1 GLN 210 H -0.01 0.30 0.26 -0.55 8.47 8.47 4hmgA1 GLN 210 HA -0.02 0.23 1.00 -0.75 4.36 4.82 4hmgA1 GLN 210 HB2 -0.03 -0.00 -0.01 -0.04 2.15 2.07 4hmgA1 GLN 210 HB3 -0.02 0.05 -0.09 -0.04 2.02 1.92 4hmgA1 GLN 210 HG2 -0.01 0.02 -0.07 -0.04 2.40 2.30 4hmgA1 GLN 210 HG3 -0.01 -0.03 0.07 -0.04 2.39 2.38 4hmgA1 GLN 210 HE21 -0.01 -0.01 -0.05 -0.04 6.97 6.87 4hmgA1 GLN 210 HE22 -0.01 -0.00 -0.03 -0.04 7.69 7.61 4hmgA1 GLN 211 H -0.02 0.53 0.25 -0.55 8.47 8.68 4hmgA1 GLN 211 HA 0.00 0.08 0.48 -0.75 4.36 4.17 4hmgA1 GLN 211 HB2 0.08 -0.00 0.00 -0.04 2.15 2.20 4hmgA1 GLN 211 HB3 0.03 0.05 0.16 -0.04 2.02 2.22 4hmgA1 GLN 211 HG2 0.09 0.11 -0.05 -0.04 2.40 2.51 4hmgA1 GLN 211 HG3 0.34 -0.09 0.04 -0.04 2.39 2.65 4hmgA1 GLN 211 HE21 0.02 0.16 0.05 -0.04 6.97 7.16 4hmgA1 GLN 211 HE22 0.19 -0.02 -0.12 -0.04 7.69 7.71 4hmgA1 THR 212 H -0.01 0.26 0.17 -0.55 8.28 8.15 4hmgA1 THR 212 HA -0.06 0.38 1.21 -0.75 4.39 5.17 4hmgA1 THR 212 HB -0.02 -0.05 0.10 -0.04 4.32 4.30 4hmgA1 THR 212 HG23 -0.03 0.01 -0.15 -0.04 1.22 1.01 4hmgA1 ILE 213 H -0.05 0.64 0.33 -0.55 8.25 8.61 4hmgA1 ILE 213 HA -0.03 0.13 0.81 -0.75 4.18 4.34 4hmgA1 ILE 213 HB -0.09 -0.03 0.00 -0.04 1.89 1.74 4hmgA1 ILE 213 HG12 -0.74 0.01 -0.11 -0.04 1.49 0.61 4hmgA1 ILE 213 HG13 -0.14 0.08 -0.09 -0.04 1.21 1.02 4hmgA1 ILE 213 HG23 -0.01 0.01 -0.17 -0.04 0.93 0.72 4hmgA1 ILE 213 HD13 -0.13 -0.05 -0.37 -0.04 0.88 0.30 4hmgA1 ILE 214 H 0.01 0.21 0.14 -0.55 8.25 8.05 4hmgA1 ILE 214 HA -0.03 0.19 0.77 -0.75 4.18 4.35 4hmgA1 ILE 214 HB 0.00 0.11 0.12 -0.04 1.89 2.08 4hmgA1 ILE 214 HG12 0.02 -0.12 0.14 -0.04 1.49 1.49 4hmgA1 ILE 214 HG13 0.03 0.15 -0.07 -0.04 1.21 1.28 4hmgA1 ILE 214 HG23 -0.01 -0.02 -0.07 -0.04 0.93 0.79 4hmgA1 ILE 214 HD13 0.01 -0.02 0.00 -0.04 0.88 0.84 4hmgA1 PRO 215 HA -0.18 0.06 0.42 -0.51 4.44 4.22 4hmgA1 PRO 215 HB2 -0.05 -0.01 0.07 -0.04 2.28 2.25 4hmgA1 PRO 215 HB3 -0.21 0.13 0.02 -0.04 2.02 1.92 4hmgA1 PRO 215 HG2 -0.01 0.01 -0.04 -0.04 2.03 1.95 4hmgA1 PRO 215 HG3 -0.08 -0.07 -0.03 -0.04 2.03 1.81 4hmgA1 PRO 215 HD2 -0.04 0.33 0.07 -0.04 3.68 3.99 4hmgA1 PRO 215 HD3 -0.10 0.11 -0.19 -0.04 3.65 3.43 4hmgA1 ASN 216 H 0.68 0.21 0.05 -0.55 8.53 8.93 4hmgA1 ASN 216 HA 0.10 0.16 0.95 -0.75 4.76 5.21 4hmgA1 ASN 216 HB2 0.02 -0.01 0.08 -0.04 2.88 2.93 4hmgA1 ASN 216 HB3 0.05 0.03 -0.00 -0.04 2.79 2.82 4hmgA1 ASN 216 HD21 0.09 -0.03 -0.12 -0.04 7.03 6.94 4hmgA1 ASN 216 HD22 0.08 0.14 -0.27 -0.04 7.74 7.65 4hmgA1 ILE 217 H 0.06 0.10 0.07 -0.55 8.25 7.93 4hmgA1 ILE 217 HA 0.08 0.36 0.44 -0.75 4.18 4.30 4hmgA1 ILE 217 HB 0.05 -0.03 0.05 -0.04 1.89 1.92 4hmgA1 ILE 217 HG12 0.08 -0.01 -0.15 -0.04 1.49 1.37 4hmgA1 ILE 217 HG13 0.07 -0.05 -0.13 -0.04 1.21 1.06 4hmgA1 ILE 217 HG23 0.06 -0.02 -0.42 -0.04 0.93 0.50 4hmgA1 ILE 217 HD13 0.06 -0.00 -0.01 -0.04 0.88 0.88 4hmgA1 GLY 218 H 0.05 0.38 0.21 -0.55 8.43 8.53 4hmgA1 GLY 218 HA2 0.04 -0.11 0.36 -0.51 4.01 3.79 4hmgA1 GLY 218 HA3 0.02 0.14 0.68 -0.51 4.01 4.34 4hmgA1 SER 219 H 0.04 0.04 0.19 -0.55 8.46 8.18 4hmgA1 SER 219 HA 0.07 0.06 0.64 -0.75 4.49 4.51 4hmgA1 SER 219 HB2 0.05 -0.02 0.12 -0.04 3.95 4.06 4hmgA1 SER 219 HB3 0.08 0.03 0.11 -0.04 3.93 4.11 4hmgA1 ARG 220 H 0.06 0.38 0.38 -0.55 8.46 8.72 4hmgA1 ARG 220 HA 0.02 0.08 0.67 -0.75 4.34 4.36 4hmgA1 ARG 220 HB2 0.02 0.20 -0.00 -0.04 1.90 2.07 4hmgA1 ARG 220 HB3 0.00 -0.03 0.05 -0.04 1.80 1.78 4hmgA1 ARG 220 HG2 -0.03 -0.09 -0.08 -0.04 1.67 1.44 4hmgA1 ARG 220 HG3 0.00 0.02 -0.61 -0.04 1.67 1.04 4hmgA1 ARG 220 HD2 0.01 0.19 -0.01 -0.04 3.22 3.37 4hmgA1 ARG 220 HD3 -0.02 -0.08 -0.19 -0.04 3.22 2.89 4hmgA1 PRO 221 HA 0.11 -0.05 0.45 -0.51 4.44 4.44 4hmgA1 PRO 221 HB2 0.05 0.06 -0.05 -0.04 2.28 2.29 4hmgA1 PRO 221 HB3 0.06 -0.00 0.08 -0.04 2.02 2.12 4hmgA1 PRO 221 HG2 0.01 0.02 0.05 -0.04 2.03 2.08 4hmgA1 PRO 221 HG3 0.03 0.02 0.04 -0.04 2.03 2.08 4hmgA1 PRO 221 HD2 0.01 0.12 0.14 -0.04 3.68 3.91 4hmgA1 PRO 221 HD3 0.02 0.12 0.19 -0.04 3.65 3.94 4hmgA1 TRP 222 H 0.31 0.03 0.16 -0.55 7.97 7.92 4hmgA1 TRP 222 HA -0.01 0.19 0.33 -0.75 4.62 4.38 4hmgA1 TRP 222 HB2 -0.00 0.00 0.13 -0.04 3.23 3.31 4hmgA1 TRP 222 HB3 -0.01 -0.02 0.11 -0.04 3.23 3.27 4hmgA1 TRP 222 HD1 -0.01 -0.00 -0.09 -0.04 7.22 7.08 4hmgA1 TRP 222 HE1 -0.00 0.03 -0.02 -0.04 10.20 10.17 4hmgA1 TRP 222 HE3 0.01 0.04 -0.15 -0.04 7.59 7.45 4hmgA1 TRP 222 HZ2 0.01 0.01 0.00 -0.04 7.44 7.42 4hmgA1 TRP 222 HZ3 0.02 -0.04 -0.07 -0.04 7.13 7.00 4hmgA1 TRP 222 HH2 0.02 -0.01 -0.01 -0.04 7.19 7.15 4hmgA1 VAL 223 H -0.22 0.71 0.36 -0.55 8.24 8.54 4hmgA1 VAL 223 HA -0.01 0.05 0.54 -0.75 4.13 3.96 4hmgA1 VAL 223 HB -0.09 0.11 0.17 -0.04 2.12 2.27 4hmgA1 VAL 223 HG13 -0.05 -0.02 -0.05 -0.04 0.97 0.82 4hmgA1 VAL 223 HG23 -0.00 0.02 -0.11 -0.04 0.95 0.81 4hmgA1 ARG 224 H -0.07 0.18 0.09 -0.55 8.46 8.11 4hmgA1 ARG 224 HA -0.09 0.04 0.34 -0.75 4.34 3.88 4hmgA1 ARG 224 HB2 -0.11 -0.00 -0.25 -0.04 1.90 1.49 4hmgA1 ARG 224 HB3 -0.15 -0.02 0.24 -0.04 1.80 1.83 4hmgA1 ARG 224 HG2 -0.03 0.20 0.08 -0.04 1.67 1.87 4hmgA1 ARG 224 HG3 -0.04 -0.05 0.09 -0.04 1.67 1.64 4hmgA1 ARG 224 HD2 0.01 0.01 0.06 -0.04 3.22 3.25 4hmgA1 ARG 224 HD3 -0.01 -0.08 0.05 -0.04 3.22 3.14 4hmgA1 GLY 225 H -0.60 0.04 -0.27 -0.55 8.43 7.05 4hmgA1 GLY 225 HA2 -1.55 -0.02 0.23 -0.51 4.01 2.17 4hmgA1 GLY 225 HA3 -0.45 0.08 0.33 -0.51 4.01 3.46 4hmgA1 GLN 226 H -0.73 0.48 -0.26 -0.55 8.47 7.41 4hmgA1 GLN 226 HA -0.50 0.10 1.04 -0.75 4.36 4.25 4hmgA1 GLN 226 HB2 -0.44 0.20 0.14 -0.04 2.15 2.01 4hmgA1 GLN 226 HB3 -0.34 -0.13 0.09 -0.04 2.02 1.60 4hmgA1 GLN 226 HG2 -0.40 0.26 -0.20 -0.04 2.40 2.02 4hmgA1 GLN 226 HG3 -0.77 -0.06 -0.01 -0.04 2.39 1.51 4hmgA1 GLN 226 HE21 -0.04 -0.06 0.02 -0.04 6.97 6.85 4hmgA1 GLN 226 HE22 -0.16 0.11 -0.06 -0.04 7.69 7.54 4hmgA1 SER 227 H -0.09 0.05 0.18 -0.55 8.46 8.06 4hmgA1 SER 227 HA 0.03 0.41 0.72 -0.75 4.49 4.89 4hmgA1 SER 227 HB2 0.13 -0.10 0.23 -0.04 3.95 4.17 4hmgA1 SER 227 HB3 0.28 0.05 -0.02 -0.04 3.93 4.20 4hmgA1 SER 228 H 0.02 -0.08 0.09 -0.55 8.46 7.95 4hmgA1 SER 228 HA 0.05 0.29 0.71 -0.75 4.49 4.78 4hmgA1 SER 228 HB2 0.38 0.00 0.01 -0.04 3.95 4.31 4hmgA1 SER 228 HB3 -0.04 0.20 0.16 -0.04 3.93 4.21 4hmgA1 ARG 229 H 0.06 0.42 0.27 -0.55 8.46 8.66 4hmgA1 ARG 229 HA 0.21 0.34 0.72 -0.75 4.34 4.86 4hmgA1 ARG 229 HB2 0.03 -0.01 -0.03 -0.04 1.90 1.85 4hmgA1 ARG 229 HB3 0.13 -0.02 -0.12 -0.04 1.80 1.74 4hmgA1 ARG 229 HG2 -0.01 -0.08 -0.16 -0.04 1.67 1.38 4hmgA1 ARG 229 HG3 0.05 -0.01 -0.23 -0.04 1.67 1.45 4hmgA1 ARG 229 HD2 0.03 0.41 -0.39 -0.04 3.22 3.22 4hmgA1 ARG 229 HD3 0.00 -0.03 -0.37 -0.04 3.22 2.79 4hmgA1 ILE 230 H 0.30 0.50 0.34 -0.55 8.25 8.84 4hmgA1 ILE 230 HA 0.13 0.25 0.93 -0.75 4.18 4.74 4hmgA1 ILE 230 HB 0.01 0.06 -0.01 -0.04 1.89 1.91 4hmgA1 ILE 230 HG12 0.24 0.05 -0.15 -0.04 1.49 1.59 4hmgA1 ILE 230 HG13 0.09 -0.04 -0.33 -0.04 1.21 0.89 4hmgA1 ILE 230 HG23 -0.06 0.00 -0.17 -0.04 0.93 0.65 4hmgA1 ILE 230 HD13 -0.05 -0.01 -0.20 -0.04 0.88 0.58 4hmgA1 SER 231 H 0.13 0.50 0.29 -0.55 8.46 8.83 4hmgA1 SER 231 HA 0.08 0.28 1.17 -0.75 4.49 5.27 4hmgA1 SER 231 HB2 0.34 -0.04 0.07 -0.04 3.95 4.28 4hmgA1 SER 231 HB3 -0.02 0.04 0.07 -0.04 3.93 3.98 4hmgA1 ILE 232 H -0.08 0.45 0.36 -0.55 8.25 8.42 4hmgA1 ILE 232 HA -0.13 0.24 0.79 -0.75 4.18 4.33 4hmgA1 ILE 232 HB -0.09 -0.09 0.08 -0.04 1.89 1.74 4hmgA1 ILE 232 HG12 -0.02 -0.01 -0.19 -0.04 1.49 1.23 4hmgA1 ILE 232 HG13 -0.35 -0.06 -0.16 -0.04 1.21 0.61 4hmgA1 ILE 232 HG23 -0.17 0.02 -0.07 -0.04 0.93 0.67 4hmgA1 ILE 232 HD13 -0.31 0.02 -0.25 -0.04 0.88 0.29 4hmgA1 TYR 233 H -0.37 0.71 0.42 -0.55 8.29 8.49 4hmgA1 TYR 233 HA -0.37 0.11 0.66 -0.75 4.56 4.21 4hmgA1 TYR 233 HB2 -2.47 -0.00 -0.14 -0.04 3.06 0.41 4hmgA1 TYR 233 HB3 -1.30 -0.00 0.02 -0.04 2.98 1.65 4hmgA1 TYR 233 HD2 -0.41 0.02 -0.18 -0.04 7.15 6.54 4hmgA1 TYR 233 HE2 -0.07 -0.04 -0.10 -0.04 6.85 6.60 4hmgA1 TRP 234 H -0.51 0.27 0.18 -0.55 7.97 7.36 4hmgA1 TRP 234 HA -0.03 0.34 1.00 -0.75 4.62 5.17 4hmgA1 TRP 234 HB2 0.03 0.00 -0.06 -0.04 3.23 3.15 4hmgA1 TRP 234 HB3 -0.09 0.03 -0.17 -0.04 3.23 2.96 4hmgA1 TRP 234 HD1 -0.18 0.01 -0.22 -0.04 7.22 6.79 4hmgA1 TRP 234 HE1 -0.09 0.02 -0.06 -0.04 10.20 10.03 4hmgA1 TRP 234 HE3 0.06 0.01 -0.34 -0.04 7.59 7.28 4hmgA1 TRP 234 HZ2 -0.02 -0.03 -0.06 -0.04 7.44 7.28 4hmgA1 TRP 234 HZ3 0.04 -0.02 -0.08 -0.04 7.13 7.03 4hmgA1 TRP 234 HH2 0.01 0.01 -0.05 -0.04 7.19 7.12 4hmgA1 THR 235 H 0.53 0.57 0.22 -0.55 8.28 9.05 4hmgA1 THR 235 HA 0.18 0.12 0.76 -0.75 4.39 4.69 4hmgA1 THR 235 HB 0.43 -0.04 0.03 -0.04 4.32 4.70 4hmgA1 THR 235 HG23 0.16 0.01 -0.25 -0.04 1.22 1.10 4hmgA1 ILE 236 H 0.31 0.13 0.07 -0.55 8.25 8.20 4hmgA1 ILE 236 HA 0.29 0.30 0.94 -0.75 4.18 4.96 4hmgA1 ILE 236 HB 0.26 -0.04 0.09 -0.04 1.89 2.16 4hmgA1 ILE 236 HG12 0.23 0.06 -0.09 -0.04 1.49 1.65 4hmgA1 ILE 236 HG13 0.58 -0.09 -0.13 -0.04 1.21 1.53 4hmgA1 ILE 236 HG23 0.14 -0.00 -0.21 -0.04 0.93 0.82 4hmgA1 ILE 236 HD13 0.17 0.00 -0.07 -0.04 0.88 0.94 4hmgA1 VAL 237 H 0.20 0.73 0.31 -0.55 8.24 8.92 4hmgA1 VAL 237 HA 0.12 0.07 0.89 -0.75 4.13 4.46 4hmgA1 VAL 237 HB 0.25 -0.02 0.10 -0.04 2.12 2.42 4hmgA1 VAL 237 HG13 0.07 0.04 -0.21 -0.04 0.97 0.83 4hmgA1 VAL 237 HG23 0.27 0.02 -0.26 -0.04 0.95 0.94 4hmgA1 LYS 238 H 0.06 0.07 0.06 -0.55 8.42 8.05 4hmgA1 LYS 238 HA 0.03 0.08 0.41 -0.75 4.32 4.09 4hmgA1 LYS 238 HB2 0.04 -0.09 0.09 -0.04 1.87 1.86 4hmgA1 LYS 238 HB3 0.01 0.17 -0.10 -0.04 1.79 1.83 4hmgA1 LYS 238 HG2 0.03 0.01 -0.00 -0.04 1.46 1.46 4hmgA1 LYS 238 HG3 0.03 0.05 0.04 -0.04 1.46 1.54 4hmgA1 LYS 238 HD2 0.07 -0.05 -0.14 -0.04 1.69 1.53 4hmgA1 LYS 238 HD3 0.05 -0.02 -0.04 -0.04 1.68 1.63 4hmgA1 LYS 238 HE2 0.05 -0.01 -0.04 -0.04 2.99 2.95 4hmgA1 LYS 238 HE3 0.04 0.03 -0.02 -0.04 2.99 2.99 4hmgA1 PRO 239 HA -0.11 0.10 0.46 -0.51 4.44 4.39 4hmgA1 PRO 239 HB2 -0.04 -0.05 0.03 -0.04 2.28 2.18 4hmgA1 PRO 239 HB3 -0.10 0.28 0.13 -0.04 2.02 2.29 4hmgA1 PRO 239 HG2 -0.01 0.05 -0.23 -0.04 2.03 1.80 4hmgA1 PRO 239 HG3 -0.07 0.16 -0.43 -0.04 2.03 1.65 4hmgA1 PRO 239 HD2 -0.00 0.07 0.10 -0.04 3.68 3.81 4hmgA1 PRO 239 HD3 0.01 0.04 -0.01 -0.04 3.65 3.65 4hmgA1 GLY 240 H -0.08 0.65 0.35 -0.55 8.43 8.81 4hmgA1 GLY 240 HA2 -0.05 0.03 0.42 -0.51 4.01 3.89 4hmgA1 GLY 240 HA3 -0.03 0.02 0.37 -0.51 4.01 3.86 4hmgA1 ASP 241 H -0.03 0.45 -0.24 -0.55 8.40 8.04 4hmgA1 ASP 241 HA -0.01 0.17 0.92 -0.75 4.63 4.95 4hmgA1 ASP 241 HB2 0.01 0.05 -0.00 -0.04 2.71 2.72 4hmgA1 ASP 241 HB3 0.02 0.01 0.09 -0.04 2.70 2.77 4hmgA1 VAL 242 H -0.01 0.10 0.27 -0.55 8.24 8.05 4hmgA1 VAL 242 HA -0.02 0.15 0.81 -0.75 4.13 4.32 4hmgA1 VAL 242 HB -0.04 0.06 -0.05 -0.04 2.12 2.04 4hmgA1 VAL 242 HG13 -0.03 -0.01 -0.17 -0.04 0.97 0.71 4hmgA1 VAL 242 HG23 -0.03 -0.01 -0.14 -0.04 0.95 0.73 4hmgA1 LEU 243 H -0.05 0.41 0.13 -0.55 8.37 8.32 4hmgA1 LEU 243 HA -0.06 0.33 0.94 -0.75 4.35 4.81 4hmgA1 LEU 243 HB2 -0.15 -0.00 0.02 -0.04 1.64 1.46 4hmgA1 LEU 243 HB3 -0.17 -0.03 0.14 -0.04 1.64 1.54 4hmgA1 LEU 243 HG -0.18 -0.03 -0.20 -0.04 1.64 1.19 4hmgA1 LEU 243 HD13 -0.10 0.04 -0.08 -0.04 0.93 0.74 4hmgA1 LEU 243 HD23 -0.82 -0.01 -0.10 -0.04 0.89 -0.08 4hmgA1 VAL 244 H -0.08 0.58 0.21 -0.55 8.24 8.40 4hmgA1 VAL 244 HA -0.04 0.40 0.94 -0.75 4.13 4.67 4hmgA1 VAL 244 HB -0.05 -0.06 0.07 -0.04 2.12 2.04 4hmgA1 VAL 244 HG13 -0.04 0.00 -0.16 -0.04 0.97 0.74 4hmgA1 VAL 244 HG23 -0.04 -0.02 -0.30 -0.04 0.95 0.55 4hmgA1 ILE 245 H -0.01 0.35 0.15 -0.55 8.25 8.20 4hmgA1 ILE 245 HA -0.20 0.11 0.84 -0.75 4.18 4.18 4hmgA1 ILE 245 HB 0.21 -0.08 0.03 -0.04 1.89 2.00 4hmgA1 ILE 245 HG12 0.03 -0.02 -0.06 -0.04 1.49 1.40 4hmgA1 ILE 245 HG13 0.18 0.01 -0.05 -0.04 1.21 1.31 4hmgA1 ILE 245 HG23 -0.15 -0.00 -0.07 -0.04 0.93 0.66 4hmgA1 ILE 245 HD13 -0.24 0.01 -0.07 -0.04 0.88 0.53 4hmgA1 ASN 246 H -0.14 0.46 0.30 -0.55 8.53 8.61 4hmgA1 ASN 246 HA 0.02 0.32 0.85 -0.75 4.76 5.20 4hmgA1 ASN 246 HB2 -0.03 -0.01 -0.17 -0.04 2.88 2.63 4hmgA1 ASN 246 HB3 -0.06 0.01 0.12 -0.04 2.79 2.82 4hmgA1 ASN 246 HD21 -0.00 -0.05 -0.06 -0.04 7.03 6.87 4hmgA1 ASN 246 HD22 -0.01 -0.03 -0.01 -0.04 7.74 7.65 4hmgA1 SER 247 H 0.05 0.60 0.34 -0.55 8.46 8.90 4hmgA1 SER 247 HA -0.02 0.25 0.99 -0.75 4.49 4.95 4hmgA1 SER 247 HB2 -0.06 -0.01 -0.11 -0.04 3.95 3.74 4hmgA1 SER 247 HB3 0.04 -0.07 0.02 -0.04 3.93 3.87 4hmgA1 ASN 248 H 0.01 0.29 0.29 -0.55 8.53 8.57 4hmgA1 ASN 248 HA 0.21 0.37 0.88 -0.75 4.76 5.46 4hmgA1 ASN 248 HB2 0.09 0.06 0.20 -0.04 2.88 3.19 4hmgA1 ASN 248 HB3 0.06 -0.04 0.05 -0.04 2.79 2.81 4hmgA1 ASN 248 HD21 0.00 0.15 0.08 -0.04 7.03 7.23 4hmgA1 ASN 248 HD22 0.03 -0.03 0.11 -0.04 7.74 7.81 4hmgA1 GLY 249 H -0.00 0.14 0.10 -0.55 8.43 8.12 4hmgA1 GLY 249 HA2 -0.94 0.07 0.33 -0.51 4.01 2.95 4hmgA1 GLY 249 HA3 -0.32 0.18 0.83 -0.51 4.01 4.20 4hmgA1 ASN 250 H -1.33 0.23 0.14 -0.55 8.53 7.03 4hmgA1 ASN 250 HA -1.28 0.08 0.32 -0.75 4.76 3.13 4hmgA1 ASN 250 HB2 -0.28 0.13 -0.10 -0.04 2.88 2.58 4hmgA1 ASN 250 HB3 -0.28 0.03 0.27 -0.04 2.79 2.77 4hmgA1 ASN 250 HD21 0.07 -0.07 -0.01 -0.04 7.03 6.97 4hmgA1 ASN 250 HD22 -0.04 0.53 0.13 -0.04 7.74 8.32 4hmgA1 LEU 251 H -0.16 0.01 -0.33 -0.55 8.37 7.34 4hmgA1 LEU 251 HA -0.08 0.18 0.50 -0.75 4.35 4.20 4hmgA1 LEU 251 HB2 -0.07 -0.01 0.01 -0.04 1.64 1.53 4hmgA1 LEU 251 HB3 -0.10 -0.03 0.03 -0.04 1.64 1.49 4hmgA1 LEU 251 HG -0.15 -0.02 -0.09 -0.04 1.64 1.34 4hmgA1 LEU 251 HD13 -0.44 -0.02 -0.14 -0.04 0.93 0.29 4hmgA1 LEU 251 HD23 -0.12 0.02 -0.18 -0.04 0.89 0.58 4hmgA1 ILE 252 H 0.01 0.62 0.10 -0.55 8.25 8.44 4hmgA1 ILE 252 HA -0.07 0.10 0.70 -0.75 4.18 4.15 4hmgA1 ILE 252 HB 0.05 -0.10 -0.01 -0.04 1.89 1.79 4hmgA1 ILE 252 HG12 -0.10 0.00 -0.49 -0.04 1.49 0.87 4hmgA1 ILE 252 HG13 -0.12 -0.02 -0.28 -0.04 1.21 0.75 4hmgA1 ILE 252 HG23 0.10 -0.00 -0.24 -0.04 0.93 0.75 4hmgA1 ILE 252 HD13 -0.62 0.03 -0.22 -0.04 0.88 0.03 4hmgA1 ALA 253 H -0.21 0.46 0.07 -0.55 8.40 8.17 4hmgA1 ALA 253 HA -0.16 0.03 0.24 -0.75 4.34 3.70 4hmgA1 ALA 253 HB3 -0.69 0.01 0.03 -0.04 1.41 0.72 4hmgA1 PRO 254 HA 0.23 0.29 0.83 -0.51 4.44 5.28 4hmgA1 PRO 254 HB2 0.39 0.01 0.11 -0.04 2.28 2.75 4hmgA1 PRO 254 HB3 0.37 0.19 0.07 -0.04 2.02 2.61 4hmgA1 PRO 254 HG2 -0.44 -0.01 0.07 -0.04 2.03 1.61 4hmgA1 PRO 254 HG3 0.00 -0.00 -0.01 -0.04 2.03 1.97 4hmgA1 PRO 254 HD2 -0.10 0.01 0.20 -0.04 3.68 3.75 4hmgA1 PRO 254 HD3 0.07 0.12 0.11 -0.04 3.65 3.91 4hmgA1 ARG 255 H 0.35 0.49 0.20 -0.55 8.46 8.94 4hmgA1 ARG 255 HA 0.34 0.15 0.85 -0.75 4.34 4.92 4hmgA1 ARG 255 HB2 0.33 0.05 0.04 -0.04 1.90 2.28 4hmgA1 ARG 255 HB3 0.30 -0.07 0.15 -0.04 1.80 2.14 4hmgA1 ARG 255 HG2 0.21 -0.07 -0.37 -0.04 1.67 1.39 4hmgA1 ARG 255 HG3 0.17 0.15 -0.58 -0.04 1.67 1.38 4hmgA1 ARG 255 HD2 0.12 0.15 -0.34 -0.04 3.22 3.10 4hmgA1 ARG 255 HD3 0.11 0.01 -0.07 -0.04 3.22 3.23 4hmgA1 GLY 256 H 0.48 0.22 -0.09 -0.55 8.43 8.48 4hmgA1 GLY 256 HA2 0.47 -0.06 0.29 -0.51 4.01 4.20 4hmgA1 GLY 256 HA3 -0.15 0.30 0.93 -0.51 4.01 4.58 4hmgA1 TYR 257 H -0.86 0.48 0.29 -0.55 8.29 7.65 4hmgA1 TYR 257 HA -0.30 0.29 1.15 -0.75 4.56 4.95 4hmgA1 TYR 257 HB2 -0.43 0.03 -0.02 -0.04 3.06 2.60 4hmgA1 TYR 257 HB3 -0.90 -0.06 -0.23 -0.04 2.98 1.76 4hmgA1 TYR 257 HD2 -0.09 0.05 -0.37 -0.04 7.15 6.71 4hmgA1 TYR 257 HE2 0.05 -0.01 -0.12 -0.04 6.85 6.73 4hmgA1 PHE 258 H 0.28 0.57 0.38 -0.55 8.34 9.02 4hmgA1 PHE 258 HA 0.02 0.31 0.91 -0.75 4.62 5.10 4hmgA1 PHE 258 HB2 0.08 -0.11 0.11 -0.04 3.15 3.19 4hmgA1 PHE 258 HB3 0.07 0.14 -0.03 -0.04 3.06 3.19 4hmgA1 PHE 258 HD2 0.17 0.03 -0.11 -0.04 7.28 7.33 4hmgA1 PHE 258 HE2 0.18 0.01 -0.05 -0.04 7.38 7.48 4hmgA1 PHE 258 HZ 0.00 0.26 -0.05 -0.04 7.32 7.49 4hmgA1 LYS 259 H 0.08 0.44 0.16 -0.55 8.42 8.55 4hmgA1 LYS 259 HA 0.14 0.12 0.73 -0.75 4.32 4.56 4hmgA1 LYS 259 HB2 -0.06 -0.03 0.01 -0.04 1.87 1.74 4hmgA1 LYS 259 HB3 -0.18 0.05 -0.06 -0.04 1.79 1.56 4hmgA1 LYS 259 HG2 -0.19 -0.01 -0.05 -0.04 1.46 1.17 4hmgA1 LYS 259 HG3 -0.05 0.03 -0.08 -0.04 1.46 1.31 4hmgA1 LYS 259 HD2 -0.21 -0.03 -0.08 -0.04 1.69 1.34 4hmgA1 LYS 259 HD3 -0.16 -0.01 -0.06 -0.04 1.68 1.42 4hmgA1 LYS 259 HE2 -0.31 -0.02 -0.05 -0.04 2.99 2.57 4hmgA1 LYS 259 HE3 -0.35 0.06 -0.07 -0.04 2.99 2.59 4hmgA1 MET 260 H 0.04 0.30 0.17 -0.55 8.47 8.43 4hmgA1 MET 260 HA -0.01 0.20 0.97 -0.75 4.52 4.93 4hmgA1 MET 260 HB2 0.05 -0.06 0.06 -0.04 2.15 2.16 4hmgA1 MET 260 HB3 0.01 0.08 -0.01 -0.04 2.03 2.07 4hmgA1 MET 260 HG2 0.04 0.09 -0.31 -0.04 2.63 2.41 4hmgA1 MET 260 HG3 0.09 -0.03 -0.31 -0.04 2.56 2.27 4hmgA1 MET 260 HE3 -0.07 0.02 -0.08 -0.04 2.10 1.92 4hmgA1 ARG 261 H -0.07 0.18 0.21 -0.55 8.46 8.23 4hmgA1 ARG 261 HA -0.05 0.12 0.87 -0.75 4.34 4.52 4hmgA1 ARG 261 HB2 -0.13 0.43 0.17 -0.04 1.90 2.33 4hmgA1 ARG 261 HB3 -0.09 -0.01 0.11 -0.04 1.80 1.77 4hmgA1 ARG 261 HG2 -0.08 -0.02 -0.00 -0.04 1.67 1.52 4hmgA1 ARG 261 HG3 -0.10 -0.08 -0.36 -0.04 1.67 1.09 4hmgA1 ARG 261 HD2 -0.14 -0.00 -0.11 -0.04 3.22 2.92 4hmgA1 ARG 261 HD3 -0.12 0.03 -0.03 -0.04 3.22 3.06 4hmgA1 THR 262 H -0.03 0.20 0.20 -0.55 8.28 8.10 4hmgA1 THR 262 HA -0.03 0.22 0.79 -0.75 4.39 4.61 4hmgA1 THR 262 HB -0.01 0.00 0.06 -0.04 4.32 4.34 4hmgA1 THR 262 HG23 -0.00 -0.01 -0.07 -0.04 1.22 1.10 4hmgA1 GLY 263 H -0.02 0.39 0.19 -0.55 8.43 8.44 4hmgA1 GLY 263 HA2 -0.01 0.02 0.41 -0.51 4.01 3.92 4hmgA1 GLY 263 HA3 -0.03 0.06 0.44 -0.51 4.01 3.97 4hmgA1 LYS 264 H 0.02 0.12 0.15 -0.55 8.42 8.15 4hmgA1 LYS 264 HA 0.03 0.13 0.37 -0.75 4.32 4.10 4hmgA1 LYS 264 HB2 0.00 -0.01 0.19 -0.04 1.87 2.01 4hmgA1 LYS 264 HB3 0.02 -0.04 0.12 -0.04 1.79 1.85 4hmgA1 LYS 264 HG2 0.07 -0.01 0.09 -0.04 1.46 1.57 4hmgA1 LYS 264 HG3 0.18 0.06 -0.03 -0.04 1.46 1.63 4hmgA1 LYS 264 HD2 0.07 -0.01 0.05 -0.04 1.69 1.76 4hmgA1 LYS 264 HD3 0.07 -0.01 0.05 -0.04 1.68 1.74 4hmgA1 LYS 264 HE2 0.21 -0.01 0.00 -0.04 2.99 3.16 4hmgA1 LYS 264 HE3 0.15 0.02 0.02 -0.04 2.99 3.14 4hmgA1 SER 265 H 0.03 0.26 -0.44 -0.55 8.46 7.76 4hmgA1 SER 265 HA 0.16 0.23 0.49 -0.75 4.49 4.61 4hmgA1 SER 265 HB2 -0.03 0.08 -0.06 -0.04 3.95 3.90 4hmgA1 SER 265 HB3 -0.03 0.04 0.05 -0.04 3.93 3.94 4hmgA1 SER 266 H 0.18 0.56 0.40 -0.55 8.46 9.04 4hmgA1 SER 266 HA 0.12 0.07 0.50 -0.75 4.49 4.42 4hmgA1 SER 266 HB2 0.25 0.08 -0.33 -0.04 3.95 3.91 4hmgA1 SER 266 HB3 0.09 -0.05 -0.05 -0.04 3.93 3.89 4hmgA1 ILE 267 H 0.02 0.20 0.20 -0.55 8.25 8.12 4hmgA1 ILE 267 HA -0.03 0.26 0.97 -0.75 4.18 4.63 4hmgA1 ILE 267 HB -0.13 0.02 -0.07 -0.04 1.89 1.67 4hmgA1 ILE 267 HG12 -0.06 -0.04 -0.08 -0.04 1.49 1.27 4hmgA1 ILE 267 HG13 -0.04 0.17 0.08 -0.04 1.21 1.38 4hmgA1 ILE 267 HG23 -0.07 -0.02 -0.06 -0.04 0.93 0.74 4hmgA1 ILE 267 HD13 -0.40 -0.04 -0.05 -0.04 0.88 0.36 4hmgA1 MET 268 H -0.02 0.59 0.36 -0.55 8.47 8.85 4hmgA1 MET 268 HA -0.01 0.13 0.73 -0.75 4.52 4.62 4hmgA1 MET 268 HB2 -0.04 0.04 -0.29 -0.04 2.15 1.82 4hmgA1 MET 268 HB3 -0.04 -0.05 -0.12 -0.04 2.03 1.78 4hmgA1 MET 268 HG2 -0.01 0.11 -0.19 -0.04 2.63 2.50 4hmgA1 MET 268 HG3 -0.00 0.02 -0.02 -0.04 2.56 2.52 4hmgA1 MET 268 HE3 0.04 0.03 -0.39 -0.04 2.10 1.74 4hmgA1 ARG 269 H -0.01 0.18 0.14 -0.55 8.46 8.21 4hmgA1 ARG 269 HA -0.01 0.20 1.04 -0.75 4.34 4.82 4hmgA1 ARG 269 HB2 -0.01 -0.02 0.15 -0.04 1.90 1.98 4hmgA1 ARG 269 HB3 -0.01 0.04 0.02 -0.04 1.80 1.81 4hmgA1 ARG 269 HG2 -0.01 -0.00 -0.05 -0.04 1.67 1.56 4hmgA1 ARG 269 HG3 -0.02 -0.05 -0.05 -0.04 1.67 1.52 4hmgA1 ARG 269 HD2 -0.01 0.00 -0.00 -0.04 3.22 3.16 4hmgA1 ARG 269 HD3 -0.01 0.03 -0.04 -0.04 3.22 3.15 4hmgA1 SER 270 H -0.01 0.65 0.23 -0.55 8.46 8.78 4hmgA1 SER 270 HA -0.01 0.07 0.62 -0.75 4.49 4.42 4hmgA1 SER 270 HB2 -0.01 0.04 -0.04 -0.04 3.95 3.91 4hmgA1 SER 270 HB3 -0.02 -0.02 -0.22 -0.04 3.93 3.62 4hmgA1 ASP 271 H -0.00 0.20 0.16 -0.55 8.40 8.21 4hmgA1 ASP 271 HA -0.00 0.18 0.92 -0.75 4.63 4.98 4hmgA1 ASP 271 HB2 0.00 0.04 0.09 -0.04 2.71 2.80 4hmgA1 ASP 271 HB3 0.00 0.04 0.17 -0.04 2.70 2.87 4hmgA1 ALA 272 H -0.00 0.04 -0.07 -0.55 8.40 7.82 4hmgA1 ALA 272 HA 0.00 0.15 0.45 -0.75 4.34 4.19 4hmgA1 ALA 272 HB3 0.00 0.03 -0.09 -0.04 1.41 1.31 4hmgA1 PRO 273 HA -0.00 0.04 0.62 -0.51 4.44 4.59 4hmgA1 PRO 273 HB2 0.00 0.11 -0.06 -0.04 2.28 2.29 4hmgA1 PRO 273 HB3 0.00 -0.00 0.12 -0.04 2.02 2.10 4hmgA1 PRO 273 HG2 0.01 -0.03 0.14 -0.04 2.03 2.10 4hmgA1 PRO 273 HG3 0.00 0.02 0.08 -0.04 2.03 2.10 4hmgA1 PRO 273 HD2 0.00 0.21 0.33 -0.04 3.68 4.19 4hmgA1 PRO 273 HD3 0.00 0.16 0.18 -0.04 3.65 3.95 4hmgA1 ILE 274 H -0.01 0.08 0.17 -0.55 8.25 7.94 4hmgA1 ILE 274 HA 0.00 0.27 0.81 -0.75 4.18 4.51 4hmgA1 ILE 274 HB -0.01 -0.07 0.12 -0.04 1.89 1.89 4hmgA1 ILE 274 HG12 -0.02 -0.02 -0.08 -0.04 1.49 1.34 4hmgA1 ILE 274 HG13 -0.01 0.07 -0.04 -0.04 1.21 1.19 4hmgA1 ILE 274 HG23 0.00 0.02 -0.08 -0.04 0.93 0.83 4hmgA1 ILE 274 HD13 -0.04 -0.01 -0.07 -0.04 0.88 0.73 4hmgA1 ASP 275 H 0.01 0.62 0.27 -0.55 8.40 8.75 4hmgA1 ASP 275 HA 0.00 0.12 0.61 -0.75 4.63 4.62 4hmgA1 ASP 275 HB2 0.01 0.08 -0.45 -0.04 2.71 2.31 4hmgA1 ASP 275 HB3 0.01 -0.04 -0.27 -0.04 2.70 2.36 4hmgA1 THR 276 H 0.01 0.20 0.10 -0.55 8.28 8.04 4hmgA1 THR 276 HA 0.01 0.11 0.83 -0.75 4.39 4.58 4hmgA1 THR 276 HB 0.00 -0.00 0.19 -0.04 4.32 4.47 4hmgA1 THR 276 HG23 0.00 0.01 -0.09 -0.04 1.22 1.11 4hmgA1 CYS 277 H 0.01 0.28 0.26 -0.55 8.50 8.50 4hmgA1 CYS 277 HA 0.01 0.08 0.41 -0.75 4.58 4.32 4hmgA1 CYS 277 HB2 0.01 0.08 0.01 -0.04 2.97 3.02 4hmgA1 CYS 277 HB3 0.01 0.13 0.07 -0.04 2.97 3.14 4hmgA1 ILE 278 H 0.01 0.16 0.14 -0.55 8.25 8.00 4hmgA1 ILE 278 HA -0.00 0.24 0.71 -0.75 4.18 4.37 4hmgA1 ILE 278 HB -0.00 -0.02 0.01 -0.04 1.89 1.84 4hmgA1 ILE 278 HG12 -0.00 -0.04 0.06 -0.04 1.49 1.47 4hmgA1 ILE 278 HG13 -0.01 0.03 -0.02 -0.04 1.21 1.17 4hmgA1 ILE 278 HG23 -0.02 -0.01 -0.14 -0.04 0.93 0.72 4hmgA1 ILE 278 HD13 -0.00 -0.01 -0.24 -0.04 0.88 0.59 4hmgA1 SER 279 H 0.01 0.80 0.30 -0.55 8.46 9.02 4hmgA1 SER 279 HA 0.02 -0.03 0.49 -0.75 4.49 4.22 4hmgA1 SER 279 HB2 0.03 0.06 -0.21 -0.04 3.95 3.79 4hmgA1 SER 279 HB3 0.06 0.01 0.03 -0.04 3.93 3.99 4hmgA1 GLU 280 H 0.04 0.13 0.19 -0.55 8.60 8.41 4hmgA1 GLU 280 HA 0.08 0.10 0.65 -0.75 4.29 4.36 4hmgA1 GLU 280 HB2 0.03 -0.02 0.22 -0.04 2.09 2.29 4hmgA1 GLU 280 HB3 0.07 0.03 0.11 -0.04 1.99 2.15 4hmgA1 GLU 280 HG2 -0.01 -0.04 0.05 -0.04 2.34 2.30 4hmgA1 GLU 280 HG3 0.01 0.04 0.08 -0.04 2.34 2.42 4hmgA1 CYS 281 H 0.08 0.07 -0.10 -0.55 8.50 8.00 4hmgA1 CYS 281 HA 0.09 0.25 0.75 -0.75 4.58 4.91 4hmgA1 CYS 281 HB2 0.05 0.26 -0.26 -0.04 2.97 2.97 4hmgA1 CYS 281 HB3 0.05 0.13 0.15 -0.04 2.97 3.27 4hmgA1 ILE 282 H 0.12 0.73 0.27 -0.55 8.25 8.83 4hmgA1 ILE 282 HA 0.08 0.06 0.82 -0.75 4.18 4.38 4hmgA1 ILE 282 HB 0.13 -0.01 -0.02 -0.04 1.89 1.94 4hmgA1 ILE 282 HG12 0.23 0.11 -0.13 -0.04 1.49 1.66 4hmgA1 ILE 282 HG13 0.10 -0.02 -0.14 -0.04 1.21 1.10 4hmgA1 ILE 282 HG23 0.03 -0.01 -0.21 -0.04 0.93 0.71 4hmgA1 ILE 282 HD13 0.15 0.00 -0.22 -0.04 0.88 0.76 4hmgA1 THR 283 H 0.04 0.30 -0.04 -0.55 8.28 8.04 4hmgA1 THR 283 HA 0.03 0.35 0.64 -0.75 4.39 4.66 4hmgA1 THR 283 HB 0.04 0.20 -0.03 -0.04 4.32 4.49 4hmgA1 THR 283 HG23 0.03 -0.07 -0.19 -0.04 1.22 0.95 4hmgA1 PRO 284 HA 0.00 0.04 0.32 -0.51 4.44 4.30 4hmgA1 PRO 284 HB2 -0.00 0.00 0.06 -0.04 2.28 2.30 4hmgA1 PRO 284 HB3 -0.01 0.17 0.22 -0.04 2.02 2.36 4hmgA1 PRO 284 HG2 -0.01 -0.00 0.09 -0.04 2.03 2.07 4hmgA1 PRO 284 HG3 -0.00 0.04 0.01 -0.04 2.03 2.04 4hmgA1 PRO 284 HD2 -0.00 0.07 0.18 -0.04 3.68 3.88 4hmgA1 PRO 284 HD3 0.01 0.35 0.10 -0.04 3.65 4.08 4hmgA1 ASN 285 H 0.02 0.11 -0.46 -0.55 8.53 7.65 4hmgA1 ASN 285 HA 0.01 0.09 0.51 -0.75 4.76 4.62 4hmgA1 ASN 285 HB2 0.03 0.05 -0.14 -0.04 2.88 2.77 4hmgA1 ASN 285 HB3 0.02 -0.02 0.10 -0.04 2.79 2.86 4hmgA1 ASN 285 HD21 0.02 0.07 0.01 -0.04 7.03 7.09 4hmgA1 ASN 285 HD22 0.02 -0.02 0.01 -0.04 7.74 7.70 4hmgA1 GLY 286 H 0.02 0.50 -0.53 -0.55 8.43 7.88 4hmgA1 GLY 286 HA2 0.02 -0.01 -0.18 -0.51 4.01 3.33 4hmgA1 GLY 286 HA3 0.02 -0.05 0.60 -0.51 4.01 4.06 4hmgA1 SER 287 H 0.03 0.61 0.20 -0.55 8.46 8.75 4hmgA1 SER 287 HA 0.05 0.19 0.72 -0.75 4.49 4.70 4hmgA1 SER 287 HB2 0.03 -0.02 0.20 -0.04 3.95 4.12 4hmgA1 SER 287 HB3 0.05 0.06 0.14 -0.04 3.93 4.14 4hmgA1 ILE 288 H 0.05 0.51 0.30 -0.55 8.25 8.56 4hmgA1 ILE 288 HA 0.03 0.13 0.89 -0.75 4.18 4.48 4hmgA1 ILE 288 HB 0.04 0.06 0.08 -0.04 1.89 2.03 4hmgA1 ILE 288 HG12 0.05 -0.02 -0.11 -0.04 1.49 1.37 4hmgA1 ILE 288 HG13 0.04 0.01 -0.31 -0.04 1.21 0.90 4hmgA1 ILE 288 HG23 0.04 0.01 -0.24 -0.04 0.93 0.70 4hmgA1 ILE 288 HD13 0.06 -0.01 -0.13 -0.04 0.88 0.76 4hmgA1 PRO 289 HA 0.02 0.05 0.71 -0.51 4.44 4.71 4hmgA1 PRO 289 HB2 0.01 -0.07 0.06 -0.04 2.28 2.24 4hmgA1 PRO 289 HB3 0.01 0.06 0.12 -0.04 2.02 2.18 4hmgA1 PRO 289 HG2 0.02 -0.01 0.16 -0.04 2.03 2.16 4hmgA1 PRO 289 HG3 0.02 0.07 0.10 -0.04 2.03 2.17 4hmgA1 PRO 289 HD2 0.03 0.19 0.31 -0.04 3.68 4.16 4hmgA1 PRO 289 HD3 0.02 0.14 0.16 -0.04 3.65 3.93 4hmgA1 ASN 290 H 0.01 0.12 0.15 -0.55 8.53 8.27 4hmgA1 ASN 290 HA 0.00 0.25 0.76 -0.75 4.76 5.02 4hmgA1 ASN 290 HB2 -0.00 0.05 0.08 -0.04 2.88 2.97 4hmgA1 ASN 290 HB3 0.02 0.07 0.08 -0.04 2.79 2.92 4hmgA1 ASN 290 HD21 0.01 -0.13 0.05 -0.04 7.03 6.91 4hmgA1 ASN 290 HD22 0.01 0.39 0.06 -0.04 7.74 8.16 4hmgA1 ASP 291 H 0.00 0.04 -0.34 -0.55 8.40 7.55 4hmgA1 ASP 291 HA -0.01 0.11 0.59 -0.75 4.63 4.57 4hmgA1 ASP 291 HB2 -0.01 0.02 0.07 -0.04 2.71 2.76 4hmgA1 ASP 291 HB3 -0.00 -0.06 0.06 -0.04 2.70 2.66 4hmgA1 LYS 292 H -0.01 0.04 -0.12 -0.55 8.42 7.78 4hmgA1 LYS 292 HA -0.03 0.16 0.65 -0.75 4.32 4.35 4hmgA1 LYS 292 HB2 0.01 -0.03 0.03 -0.04 1.87 1.83 4hmgA1 LYS 292 HB3 0.01 0.20 -0.04 -0.04 1.79 1.91 4hmgA1 LYS 292 HG2 0.01 0.15 -0.04 -0.04 1.46 1.53 4hmgA1 LYS 292 HG3 0.00 -0.15 -0.13 -0.04 1.46 1.14 4hmgA1 LYS 292 HD2 0.02 -0.06 -0.28 -0.04 1.69 1.33 4hmgA1 LYS 292 HD3 0.02 -0.01 -0.47 -0.04 1.68 1.18 4hmgA1 LYS 292 HE2 0.02 -0.02 -0.07 -0.04 2.99 2.87 4hmgA1 LYS 292 HE3 0.01 0.03 -0.05 -0.04 2.99 2.94 4hmgA1 PRO 293 HA -0.26 0.13 0.63 -0.51 4.44 4.43 4hmgA1 PRO 293 HB2 -1.06 -0.02 0.06 -0.04 2.28 1.22 4hmgA1 PRO 293 HB3 -0.33 0.01 0.10 -0.04 2.02 1.77 4hmgA1 PRO 293 HG2 -0.28 0.05 0.15 -0.04 2.03 1.91 4hmgA1 PRO 293 HG3 -0.17 -0.02 0.10 -0.04 2.03 1.90 4hmgA1 PRO 293 HD2 -0.05 0.08 0.35 -0.04 3.68 4.02 4hmgA1 PRO 293 HD3 -0.10 0.15 0.20 -0.04 3.65 3.86 4hmgA1 PHE 294 H -0.02 0.45 0.09 -0.55 8.34 8.31 4hmgA1 PHE 294 HA -0.01 0.23 1.02 -0.75 4.62 5.11 4hmgA1 PHE 294 HB2 -0.03 -0.03 -0.07 -0.04 3.15 2.98 4hmgA1 PHE 294 HB3 -0.05 0.07 0.00 -0.04 3.06 3.04 4hmgA1 PHE 294 HD2 -0.02 0.06 -0.06 -0.04 7.28 7.22 4hmgA1 PHE 294 HE2 -0.01 -0.02 -0.04 -0.04 7.38 7.26 4hmgA1 PHE 294 HZ -0.01 -0.02 -0.04 -0.04 7.32 7.21 4hmgA1 GLN 295 H 0.12 0.73 0.16 -0.55 8.47 8.93 4hmgA1 GLN 295 HA 0.06 0.13 0.95 -0.75 4.36 4.75 4hmgA1 GLN 295 HB2 0.09 -0.15 0.09 -0.04 2.15 2.13 4hmgA1 GLN 295 HB3 0.07 0.03 -0.13 -0.04 2.02 1.95 4hmgA1 GLN 295 HG2 0.09 0.07 -0.22 -0.04 2.40 2.30 4hmgA1 GLN 295 HG3 0.13 0.07 -0.54 -0.04 2.39 2.01 4hmgA1 GLN 295 HE21 0.18 0.55 0.00 -0.04 6.97 7.66 4hmgA1 GLN 295 HE22 0.15 0.16 -0.15 -0.04 7.69 7.81 4hmgA1 ASN 296 H 0.05 0.62 0.27 -0.55 8.53 8.93 4hmgA1 ASN 296 HA -0.14 0.18 0.73 -0.75 4.76 4.78 4hmgA1 ASN 296 HB2 -0.08 0.12 -0.26 -0.04 2.88 2.62 4hmgA1 ASN 296 HB3 0.00 -0.01 -0.02 -0.04 2.79 2.73 4hmgA1 ASN 296 HD21 -0.01 -0.08 -0.04 -0.04 7.03 6.86 4hmgA1 ASN 296 HD22 -0.19 0.27 0.02 -0.04 7.74 7.80 4hmgA1 VAL 297 H 0.14 0.08 -0.03 -0.55 8.24 7.88 4hmgA1 VAL 297 HA 0.09 0.13 0.36 -0.75 4.13 3.96 4hmgA1 VAL 297 HB 0.09 0.01 -0.00 -0.04 2.12 2.18 4hmgA1 VAL 297 HG13 0.05 -0.00 -0.25 -0.04 0.97 0.72 4hmgA1 VAL 297 HG23 0.06 0.04 -0.31 -0.04 0.95 0.70 4hmgA1 ASN 298 H 0.17 0.22 -0.07 -0.55 8.53 8.31 4hmgA1 ASN 298 HA -0.05 0.12 0.52 -0.75 4.76 4.59 4hmgA1 ASN 298 HB2 0.01 0.06 -0.31 -0.04 2.88 2.60 4hmgA1 ASN 298 HB3 0.00 0.12 0.01 -0.04 2.79 2.88 4hmgA1 ASN 298 HD21 -0.03 0.00 0.05 -0.04 7.03 7.01 4hmgA1 ASN 298 HD22 -0.01 -0.02 0.01 -0.04 7.74 7.68 4hmgA1 LYS 299 H -0.42 0.15 0.08 -0.55 8.42 7.68 4hmgA1 LYS 299 HA -0.41 0.13 0.49 -0.75 4.32 3.77 4hmgA1 LYS 299 HB2 -0.31 0.02 0.11 -0.04 1.87 1.65 4hmgA1 LYS 299 HB3 -1.08 0.02 0.03 -0.04 1.79 0.72 4hmgA1 LYS 299 HG2 -0.26 -0.05 0.02 -0.04 1.46 1.13 4hmgA1 LYS 299 HG3 -0.16 0.02 -0.29 -0.04 1.46 1.00 4hmgA1 LYS 299 HD2 -0.13 0.01 -0.03 -0.04 1.69 1.51 4hmgA1 LYS 299 HD3 -0.23 0.01 -0.02 -0.04 1.68 1.40 4hmgA1 LYS 299 HE2 -0.08 -0.01 -0.04 -0.04 2.99 2.82 4hmgA1 LYS 299 HE3 -0.06 -0.00 -0.02 -0.04 2.99 2.87 4hmgA1 ILE 300 H -0.10 -0.01 -0.24 -0.55 8.25 7.34 4hmgA1 ILE 300 HA -0.03 0.14 0.79 -0.75 4.18 4.33 4hmgA1 ILE 300 HB -0.03 -0.07 0.14 -0.04 1.89 1.88 4hmgA1 ILE 300 HG12 -0.04 0.08 0.00 -0.04 1.49 1.50 4hmgA1 ILE 300 HG13 -0.08 -0.13 -0.09 -0.04 1.21 0.87 4hmgA1 ILE 300 HG23 0.00 0.01 -0.08 -0.04 0.93 0.82 4hmgA1 ILE 300 HD13 -0.03 -0.00 0.03 -0.04 0.88 0.83 4hmgA1 THR 301 H 0.02 0.30 0.17 -0.55 8.28 8.22 4hmgA1 THR 301 HA 0.05 0.29 0.83 -0.75 4.39 4.80 4hmgA1 THR 301 HB 0.04 0.00 -0.05 -0.04 4.32 4.27 4hmgA1 THR 301 HG23 0.05 -0.01 -0.32 -0.04 1.22 0.90 4hmgA1 TYR 302 H 0.11 0.63 0.26 -0.55 8.29 8.74 4hmgA1 TYR 302 HA -0.04 0.13 0.63 -0.75 4.56 4.53 4hmgA1 TYR 302 HB2 -0.03 0.04 -0.09 -0.04 3.06 2.94 4hmgA1 TYR 302 HB3 -0.05 -0.08 0.01 -0.04 2.98 2.82 4hmgA1 TYR 302 HD2 -0.18 -0.04 -0.15 -0.04 7.15 6.74 4hmgA1 TYR 302 HE2 -0.52 0.09 -0.04 -0.04 6.85 6.34 4hmgA1 GLY 303 H -0.48 0.13 0.11 -0.55 8.43 7.65 4hmgA1 GLY 303 HA2 -0.36 -0.01 0.33 -0.51 4.01 3.46 4hmgA1 GLY 303 HA3 -0.11 0.39 0.89 -0.51 4.01 4.67 4hmgA1 ALA 304 H 0.06 0.17 0.12 -0.55 8.40 8.20 4hmgA1 ALA 304 HA -0.02 0.08 0.51 -0.75 4.34 4.16 4hmgA1 ALA 304 HB3 0.01 -0.02 0.13 -0.04 1.41 1.49 4hmgA1 CYS 305 H -0.01 0.25 0.18 -0.55 8.50 8.37 4hmgA1 CYS 305 HA 0.02 0.17 0.85 -0.75 4.58 4.87 4hmgA1 CYS 305 HB2 0.02 -0.01 -0.10 -0.04 2.97 2.85 4hmgA1 CYS 305 HB3 0.04 0.10 -0.11 -0.04 2.97 2.96 4hmgA1 PRO 306 HA -0.04 0.16 0.40 -0.51 4.44 4.45 4hmgA1 PRO 306 HB2 0.05 -0.11 -0.50 -0.04 2.28 1.69 4hmgA1 PRO 306 HB3 -0.02 0.09 -0.59 -0.04 2.02 1.46 4hmgA1 PRO 306 HG2 0.02 0.02 -0.05 -0.04 2.03 1.97 4hmgA1 PRO 306 HG3 -0.01 0.13 -0.02 -0.04 2.03 2.09 4hmgA1 PRO 306 HD2 0.04 0.04 -0.00 -0.04 3.68 3.72 4hmgA1 PRO 306 HD3 0.02 0.10 0.08 -0.04 3.65 3.80 4hmgA1 LYS 307 H 0.00 0.53 0.30 -0.55 8.42 8.69 4hmgA1 LYS 307 HA 0.11 0.03 0.51 -0.75 4.32 4.22 4hmgA1 LYS 307 HB2 0.16 0.12 0.28 -0.04 1.87 2.38 4hmgA1 LYS 307 HB3 0.26 0.00 0.06 -0.04 1.79 2.07 4hmgA1 LYS 307 HG2 0.10 -0.02 0.08 -0.04 1.46 1.58 4hmgA1 LYS 307 HG3 0.05 0.05 0.03 -0.04 1.46 1.55 4hmgA1 LYS 307 HD2 0.11 -0.04 0.04 -0.04 1.69 1.76 4hmgA1 LYS 307 HD3 0.05 -0.03 0.03 -0.04 1.68 1.69 4hmgA1 LYS 307 HE2 -0.03 0.06 0.07 -0.04 2.99 3.05 4hmgA1 LYS 307 HE3 -0.04 0.01 0.07 -0.04 2.99 2.99 4hmgA1 TYR 308 H 0.21 0.12 0.19 -0.55 8.29 8.25 4hmgA1 TYR 308 HA 0.06 0.21 0.58 -0.75 4.56 4.66 4hmgA1 TYR 308 HB2 0.04 0.08 0.04 -0.04 3.06 3.17 4hmgA1 TYR 308 HB3 0.03 -0.06 0.08 -0.04 2.98 2.99 4hmgA1 TYR 308 HD2 0.02 -0.05 -0.33 -0.04 7.15 6.75 4hmgA1 TYR 308 HE2 0.01 -0.01 -0.33 -0.04 6.85 6.48 4hmgA1 VAL 309 H -0.75 0.63 0.36 -0.55 8.24 7.93 4hmgA1 VAL 309 HA -0.26 0.02 0.68 -0.75 4.13 3.82 4hmgA1 VAL 309 HB -0.13 0.10 -0.16 -0.04 2.12 1.89 4hmgA1 VAL 309 HG13 -0.24 -0.05 -0.16 -0.04 0.97 0.48 4hmgA1 VAL 309 HG23 -0.29 0.01 -0.07 -0.04 0.95 0.56 4hmgA1 LYS 310 H -0.19 0.08 0.13 -0.55 8.42 7.89 4hmgA1 LYS 310 HA -0.17 0.19 0.72 -0.75 4.32 4.31 4hmgA1 LYS 310 HB2 -0.08 -0.05 0.11 -0.04 1.87 1.81 4hmgA1 LYS 310 HB3 -0.04 0.00 -0.00 -0.04 1.79 1.71 4hmgA1 LYS 310 HG2 0.03 0.05 -0.01 -0.04 1.46 1.49 4hmgA1 LYS 310 HG3 -0.02 -0.02 -0.02 -0.04 1.46 1.35 4hmgA1 LYS 310 HD2 0.01 0.00 -0.00 -0.04 1.69 1.65 4hmgA1 LYS 310 HD3 0.03 0.01 -0.01 -0.04 1.68 1.67 4hmgA1 LYS 310 HE2 -0.02 -0.00 0.02 -0.04 2.99 2.94 4hmgA1 LYS 310 HE3 -0.03 -0.01 0.00 -0.04 2.99 2.91 4hmgA1 GLN 311 H -0.15 -0.03 -0.05 -0.55 8.47 7.69 4hmgA1 GLN 311 HA -0.07 0.03 0.40 -0.75 4.36 3.97 4hmgA1 GLN 311 HB2 -0.14 -0.02 -0.07 -0.04 2.15 1.88 4hmgA1 GLN 311 HB3 -0.08 0.10 -0.05 -0.04 2.02 1.95 4hmgA1 GLN 311 HG2 -0.09 0.05 0.03 -0.04 2.40 2.36 4hmgA1 GLN 311 HG3 -0.08 -0.00 0.03 -0.04 2.39 2.30 4hmgA1 GLN 311 HE21 -0.15 0.01 0.00 -0.04 6.97 6.79 4hmgA1 GLN 311 HE22 -0.11 0.03 0.00 -0.04 7.69 7.58 4hmgA1 ASN 312 H -0.04 0.08 0.15 -0.55 8.53 8.18 4hmgA1 ASN 312 HA -0.03 0.29 0.89 -0.75 4.76 5.16 4hmgA1 ASN 312 HB2 -0.00 0.01 0.09 -0.04 2.88 2.94 4hmgA1 ASN 312 HB3 -0.01 0.08 0.02 -0.04 2.79 2.83 4hmgA1 ASN 312 HD21 -0.00 -0.04 -0.10 -0.04 7.03 6.85 4hmgA1 ASN 312 HD22 0.00 0.03 -0.06 -0.04 7.74 7.67 4hmgA1 THR 313 H -0.03 0.15 0.03 -0.55 8.28 7.88 4hmgA1 THR 313 HA 0.00 0.12 0.28 -0.75 4.39 4.03 4hmgA1 THR 313 HB -0.00 0.14 0.02 -0.04 4.32 4.43 4hmgA1 THR 313 HG23 -0.01 -0.02 -0.03 -0.04 1.22 1.12 4hmgA1 LEU 314 H 0.01 0.15 -0.08 -0.55 8.37 7.91 4hmgA1 LEU 314 HA -0.01 0.10 0.57 -0.75 4.35 4.25 4hmgA1 LEU 314 HB2 -0.03 -0.03 -0.40 -0.04 1.64 1.14 4hmgA1 LEU 314 HB3 0.03 -0.02 0.02 -0.04 1.64 1.63 4hmgA1 LEU 314 HG -0.06 0.02 -0.05 -0.04 1.64 1.52 4hmgA1 LEU 314 HD13 -0.07 0.02 0.07 -0.04 0.93 0.91 4hmgA1 LEU 314 HD23 -0.22 0.00 -0.14 -0.04 0.89 0.50 4hmgA1 LYS 315 H 0.00 0.20 0.11 -0.55 8.42 8.18 4hmgA1 LYS 315 HA 0.02 0.31 0.99 -0.75 4.32 4.88 4hmgA1 LYS 315 HB2 0.00 0.00 0.14 -0.04 1.87 1.97 4hmgA1 LYS 315 HB3 0.01 0.02 -0.13 -0.04 1.79 1.64 4hmgA1 LYS 315 HG2 0.01 0.06 -0.24 -0.04 1.46 1.25 4hmgA1 LYS 315 HG3 0.01 -0.14 -0.18 -0.04 1.46 1.10 4hmgA1 LYS 315 HD2 0.01 0.02 -0.15 -0.04 1.69 1.52 4hmgA1 LYS 315 HD3 0.01 0.00 -0.14 -0.04 1.68 1.51 4hmgA1 LYS 315 HE2 0.00 0.03 -0.02 -0.04 2.99 2.96 4hmgA1 LYS 315 HE3 0.00 0.03 -0.02 -0.04 2.99 2.95 4hmgA1 LEU 316 H 0.02 0.65 0.31 -0.55 8.37 8.81 4hmgA1 LEU 316 HA 0.02 0.11 0.75 -0.75 4.35 4.48 4hmgA1 LEU 316 HB2 0.04 0.00 0.05 -0.04 1.64 1.69 4hmgA1 LEU 316 HB3 0.02 -0.06 0.17 -0.04 1.64 1.73 4hmgA1 LEU 316 HG 0.02 0.18 -0.13 -0.04 1.64 1.67 4hmgA1 LEU 316 HD13 0.03 -0.01 0.00 -0.04 0.93 0.92 4hmgA1 LEU 316 HD23 0.02 -0.01 -0.04 -0.04 0.89 0.82 4hmgA1 ALA 317 H 0.01 0.16 0.15 -0.55 8.40 8.18 4hmgA1 ALA 317 HA 0.01 0.05 0.50 -0.75 4.34 4.15 4hmgA1 ALA 317 HB3 0.01 0.01 0.14 -0.04 1.41 1.53 4hmgA1 THR 318 H 0.01 0.55 0.27 -0.55 8.28 8.56 4hmgA1 THR 318 HA 0.01 0.16 0.60 -0.75 4.39 4.40 4hmgA1 THR 318 HB 0.02 -0.03 0.14 -0.04 4.32 4.41 4hmgA1 THR 318 HG23 0.01 0.02 -0.08 -0.04 1.22 1.13 4hmgA1 GLY 319 H 0.02 0.25 -0.04 -0.55 8.43 8.11 4hmgA1 GLY 319 HA2 0.05 0.07 0.38 -0.51 4.01 4.00 4hmgA1 GLY 319 HA3 0.05 0.01 0.33 -0.51 4.01 3.89 4hmgA1 MET 320 H 0.08 0.12 0.09 -0.55 8.47 8.22 4hmgA1 MET 320 HA -0.00 0.11 0.49 -0.75 4.52 4.36 4hmgA1 MET 320 HB2 -0.06 -0.04 0.17 -0.04 2.15 2.18 4hmgA1 MET 320 HB3 -0.01 -0.00 0.11 -0.04 2.03 2.09 4hmgA1 MET 320 HG2 0.23 -0.11 -0.01 -0.04 2.63 2.69 4hmgA1 MET 320 HG3 0.09 0.27 -0.30 -0.04 2.56 2.57 4hmgA1 MET 320 HE3 -0.08 -0.03 0.03 -0.04 2.10 1.98 4hmgA1 ARG 321 H -0.03 0.09 0.14 -0.55 8.46 8.11 4hmgA1 ARG 321 HA 0.00 0.15 0.60 -0.75 4.34 4.34 4hmgA1 ARG 321 HB2 -0.02 -0.06 0.15 -0.04 1.90 1.92 4hmgA1 ARG 321 HB3 -0.02 0.01 0.01 -0.04 1.80 1.75 4hmgA1 ARG 321 HG2 0.01 0.14 0.00 -0.04 1.67 1.78 4hmgA1 ARG 321 HG3 -0.00 -0.02 0.03 -0.04 1.67 1.64 4hmgA1 ARG 321 HD2 -0.01 -0.05 0.01 -0.04 3.22 3.13 4hmgA1 ARG 321 HD3 -0.01 -0.00 -0.03 -0.04 3.22 3.14 4hmgA1 ASN 322 H 0.01 0.61 0.19 -0.55 8.53 8.80 4hmgA1 ASN 322 HA 0.03 0.06 0.62 -0.75 4.76 4.71 4hmgA1 ASN 322 HB2 -0.00 -0.05 -0.39 -0.04 2.88 2.39 4hmgA1 ASN 322 HB3 0.00 0.00 0.03 -0.04 2.79 2.79 4hmgA1 ASN 322 HD21 -0.02 0.38 -0.12 -0.04 7.03 7.23 4hmgA1 ASN 322 HD22 -0.01 -0.07 -0.10 -0.04 7.74 7.52 4hmgA1 VAL 323 H 0.11 0.25 -0.03 -0.55 8.24 8.02 4hmgA1 VAL 323 HA 0.04 0.18 0.73 -0.75 4.13 4.33 4hmgA1 VAL 323 HB 0.17 -0.01 0.18 -0.04 2.12 2.41 4hmgA1 VAL 323 HG13 0.05 0.01 0.01 -0.04 0.97 1.00 4hmgA1 VAL 323 HG23 0.07 0.00 -0.21 -0.04 0.95 0.77 4hmgA1 PRO 324 HA -0.00 0.01 0.41 -0.51 4.44 4.35 4hmgA1 PRO 324 HB2 -0.00 -0.06 -0.14 -0.04 2.28 2.03 4hmgA1 PRO 324 HB3 -0.01 0.11 -0.07 -0.04 2.02 2.01 4hmgA1 PRO 324 HG2 0.00 0.06 -0.25 -0.04 2.03 1.81 4hmgA1 PRO 324 HG3 0.00 0.09 -0.08 -0.04 2.03 2.00 4hmgA1 PRO 324 HD2 0.01 0.13 -0.02 -0.04 3.68 3.77 4hmgA1 PRO 324 HD3 0.01 0.10 -0.27 -0.04 3.65 3.45 4hmgA1 GLU 325 H -0.01 0.05 0.05 -0.55 8.60 8.14 4hmgA1 GLU 325 HA -0.01 0.17 0.52 -0.75 4.29 4.22 4hmgA1 GLU 325 HB2 -0.01 -0.17 0.04 -0.04 2.09 1.92 4hmgA1 GLU 325 HB3 -0.01 0.03 -0.04 -0.04 1.99 1.93 4hmgA1 GLU 325 HG2 -0.01 0.00 0.00 -0.04 2.34 2.29 4hmgA1 GLU 325 HG3 -0.02 0.08 0.00 -0.04 2.34 2.36 4hmgA1 LYS 326 H -0.01 0.01 -0.20 -0.55 8.42 7.66 4hmgA1 LYS 326 HA -0.00 0.10 0.17 -0.75 4.32 3.83 4hmgA1 LYS 326 HB2 -0.00 0.07 0.07 -0.04 1.87 1.97 4hmgA1 LYS 326 HB3 -0.00 0.17 0.32 -0.04 1.79 2.24 4hmgA1 LYS 326 HG2 -0.00 -0.26 -0.10 -0.04 1.46 1.06 4hmgA1 LYS 326 HG3 -0.00 0.04 0.02 -0.04 1.46 1.48 4hmgA1 LYS 326 HD2 -0.00 -0.01 0.01 -0.04 1.69 1.64 4hmgA1 LYS 326 HD3 -0.00 0.42 -0.05 -0.04 1.68 2.01 4hmgA1 LYS 326 HE2 -0.00 -0.03 -0.03 -0.04 2.99 2.89 4hmgA1 LYS 326 HE3 -0.00 0.02 -0.02 -0.04 2.99 2.94 4hmgA1 GLN 327 H -0.00 0.12 0.04 -0.55 8.47 8.08 4hmgA1 GLN 327 HA -0.00 0.05 0.28 -0.75 4.36 3.93 4hmgA1 GLN 327 HB2 -0.01 0.15 -0.05 -0.04 2.15 2.20 4hmgA1 GLN 327 HB3 -0.01 -0.09 0.19 -0.04 2.02 2.07 4hmgA1 GLN 327 HG2 -0.01 -0.17 -0.12 -0.04 2.40 2.06 4hmgA1 GLN 327 HG3 -0.01 0.05 -0.03 -0.04 2.39 2.37 4hmgA1 GLN 327 HE21 -0.01 0.05 -0.01 -0.04 6.97 6.97 4hmgA1 GLN 327 HE22 -0.01 -0.05 -0.03 -0.04 7.69 7.57 4hmgA1 THR 328 H -0.01 0.03 0.10 -0.55 8.28 7.85 4hmgA1 THR 328 HA -0.00 0.23 0.53 -0.75 4.39 4.39 4hmgA1 THR 328 HB -0.00 -0.01 0.02 -0.04 4.32 4.28 4hmgA1 THR 328 HG23 -0.00 0.01 0.03 -0.04 1.22 1.22