============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. TYR 13 0.840 4.234 7.153 -5.139 -99.200 -91.000 PHE 27 1.000 -6.710 -2.284 -2.855 -99.200 -91.000 TRP 38 1.040 -0.948 -6.921 -6.280 -99.200 -91.000 TRP6 38 1.020 -0.679 -4.816 -7.311 -99.200 -91.000 PHE 42 1.000 -4.044 2.149 1.931 -99.200 -91.000 TYR 43 0.840 0.623 8.876 -2.607 -99.200 -91.000 TRP 46 1.040 -3.431 15.323 2.640 -99.200 -91.000 TRP6 46 1.020 -2.596 14.997 4.822 -99.200 -91.000 HIS 49 0.900 4.216 12.219 7.718 -99.200 -91.000 TRP 57 1.040 5.281 2.446 -2.356 -99.200 -91.000 TRP6 57 1.020 5.649 0.720 -0.789 -99.200 -91.000 HIS 78 0.900 -7.610 6.215 -5.107 -99.200 -91.000 TYR 85 0.840 -7.958 -2.935 2.654 -99.200 -91.000 PHE 90 1.000 -3.258 9.032 5.491 -99.200 -91.000 PHE 96 1.000 -3.762 -5.733 0.403 -99.200 -91.000 TYR 106 0.840 6.977 -2.014 4.957 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dmlA7 GLY 1 HA2 0.00 -0.06 0.21 -0.51 4.01 3.65 2dmlA7 GLY 1 HA3 0.00 -0.01 0.14 -0.51 4.01 3.63 2dmlA7 SER 2 H 0.00 0.14 0.01 -0.55 8.46 8.07 2dmlA7 SER 2 HA 0.00 0.18 0.66 -0.75 4.49 4.58 2dmlA7 SER 2 HB2 0.00 0.00 0.16 -0.04 3.95 4.08 2dmlA7 SER 2 HB3 0.00 0.02 0.09 -0.04 3.93 4.00 2dmlA7 SER 3 H 0.00 0.47 -0.57 -0.55 8.46 7.82 2dmlA7 SER 3 HA 0.00 0.03 0.26 -0.75 4.49 4.03 2dmlA7 SER 3 HB2 0.01 -0.01 -0.04 -0.04 3.95 3.85 2dmlA7 SER 3 HB3 0.00 -0.00 0.01 -0.04 3.93 3.90 2dmlA7 GLY 4 H 0.01 0.07 -0.55 -0.55 8.43 7.42 2dmlA7 GLY 4 HA2 0.01 0.03 0.19 -0.51 4.01 3.72 2dmlA7 GLY 4 HA3 0.01 0.16 0.93 -0.51 4.01 4.61 2dmlA7 SER 5 H 0.01 0.23 0.12 -0.55 8.46 8.27 2dmlA7 SER 5 HA 0.01 0.20 0.88 -0.75 4.49 4.82 2dmlA7 SER 5 HB2 0.01 0.02 -0.15 -0.04 3.95 3.79 2dmlA7 SER 5 HB3 0.02 -0.04 -0.04 -0.04 3.93 3.83 2dmlA7 SER 6 H 0.01 0.24 0.08 -0.55 8.46 8.25 2dmlA7 SER 6 HA 0.01 0.13 0.96 -0.75 4.49 4.84 2dmlA7 SER 6 HB2 0.01 0.02 0.08 -0.04 3.95 4.01 2dmlA7 SER 6 HB3 0.01 0.01 -0.03 -0.04 3.93 3.89 2dmlA7 GLY 7 H 0.02 0.12 0.14 -0.55 8.43 8.15 2dmlA7 GLY 7 HA2 0.02 0.01 0.30 -0.51 4.01 3.83 2dmlA7 GLY 7 HA3 0.01 0.21 0.84 -0.51 4.01 4.57 2dmlA7 ALA 8 H 0.02 0.09 0.12 -0.55 8.40 8.08 2dmlA7 ALA 8 HA 0.03 0.21 0.89 -0.75 4.34 4.71 2dmlA7 ALA 8 HB3 0.03 0.02 -0.10 -0.04 1.41 1.32 2dmlA7 VAL 9 H 0.03 0.24 0.14 -0.55 8.24 8.10 2dmlA7 VAL 9 HA 0.05 0.14 0.94 -0.75 4.13 4.51 2dmlA7 VAL 9 HB 0.05 -0.01 0.10 -0.04 2.12 2.22 2dmlA7 VAL 9 HG13 0.03 0.04 -0.16 -0.04 0.97 0.83 2dmlA7 VAL 9 HG23 0.04 0.04 -0.13 -0.04 0.95 0.86 2dmlA7 SER 10 H 0.09 0.13 0.12 -0.55 8.46 8.24 2dmlA7 SER 10 HA 0.06 0.19 0.70 -0.75 4.49 4.68 2dmlA7 SER 10 HB2 0.10 -0.05 0.01 -0.04 3.95 3.97 2dmlA7 SER 10 HB3 0.11 0.05 0.01 -0.04 3.93 4.06 2dmlA7 GLY 11 H 0.13 0.21 -0.04 -0.55 8.43 8.18 2dmlA7 GLY 11 HA2 0.08 0.14 0.30 -0.51 4.01 4.01 2dmlA7 GLY 11 HA3 0.16 -0.04 0.50 -0.51 4.01 4.11 2dmlA7 LEU 12 H 0.21 0.03 0.07 -0.55 8.37 8.14 2dmlA7 LEU 12 HA -0.08 0.18 0.52 -0.75 4.35 4.21 2dmlA7 LEU 12 HB2 -0.56 -0.11 0.06 -0.04 1.64 0.99 2dmlA7 LEU 12 HB3 -0.42 0.07 0.03 -0.04 1.64 1.28 2dmlA7 LEU 12 HG 0.04 -0.10 0.02 -0.04 1.64 1.56 2dmlA7 LEU 12 HD13 -0.32 -0.01 -0.20 -0.04 0.93 0.37 2dmlA7 LEU 12 HD23 -0.07 0.05 0.04 -0.04 0.89 0.87 2dmlA7 TYR 13 H 0.29 -0.09 -0.06 -0.55 8.29 7.89 2dmlA7 TYR 13 HA -0.02 0.19 0.54 -0.75 4.56 4.51 2dmlA7 TYR 13 HB2 0.11 -0.05 -0.08 -0.04 3.06 2.99 2dmlA7 TYR 13 HB3 0.05 0.04 0.01 -0.04 2.98 3.04 2dmlA7 TYR 13 HD2 -0.14 -0.06 -0.03 -0.04 7.15 6.88 2dmlA7 TYR 13 HE2 -0.56 -0.02 -0.06 -0.04 6.85 6.16 2dmlA7 SER 14 H 0.17 0.24 0.09 -0.55 8.46 8.41 2dmlA7 SER 14 HA 0.09 0.01 0.60 -0.75 4.49 4.44 2dmlA7 SER 14 HB2 0.03 0.02 -0.06 -0.04 3.95 3.90 2dmlA7 SER 14 HB3 0.04 -0.06 0.01 -0.04 3.93 3.88 2dmlA7 SER 15 H 0.06 0.14 0.14 -0.55 8.46 8.25 2dmlA7 SER 15 HA 0.04 0.15 0.33 -0.75 4.49 4.25 2dmlA7 SER 15 HB2 0.03 -0.07 0.14 -0.04 3.95 4.01 2dmlA7 SER 15 HB3 0.02 0.11 -0.01 -0.04 3.93 4.01 2dmlA7 SER 16 H 0.03 -0.14 -0.67 -0.55 8.46 7.13 2dmlA7 SER 16 HA 0.01 0.02 0.33 -0.75 4.49 4.10 2dmlA7 SER 16 HB2 0.01 0.02 -0.01 -0.04 3.95 3.92 2dmlA7 SER 16 HB3 0.01 -0.04 0.06 -0.04 3.93 3.92 2dmlA7 ASP 17 H 0.04 0.30 -0.06 -0.55 8.40 8.13 2dmlA7 ASP 17 HA 0.00 0.04 0.40 -0.75 4.63 4.32 2dmlA7 ASP 17 HB2 0.05 -0.03 0.16 -0.04 2.71 2.85 2dmlA7 ASP 17 HB3 0.08 -0.09 0.07 -0.04 2.70 2.72 2dmlA7 ASP 18 H -0.01 0.02 0.13 -0.55 8.40 7.99 2dmlA7 ASP 18 HA -0.04 0.24 0.57 -0.75 4.63 4.65 2dmlA7 ASP 18 HB2 -0.09 -0.10 -0.19 -0.04 2.71 2.29 2dmlA7 ASP 18 HB3 -0.10 0.15 -0.07 -0.04 2.70 2.64 2dmlA7 VAL 19 H 0.01 -0.14 -0.21 -0.55 8.24 7.35 2dmlA7 VAL 19 HA -0.08 0.38 0.53 -0.75 4.13 4.20 2dmlA7 VAL 19 HB 0.12 -0.14 -0.06 -0.04 2.12 2.00 2dmlA7 VAL 19 HG13 -0.07 0.03 -0.36 -0.04 0.97 0.52 2dmlA7 VAL 19 HG23 0.05 -0.01 -0.06 -0.04 0.95 0.88 2dmlA7 ILE 20 H 0.00 0.40 0.18 -0.55 8.25 8.28 2dmlA7 ILE 20 HA 0.05 0.14 0.55 -0.75 4.18 4.16 2dmlA7 ILE 20 HB 0.28 -0.09 -0.03 -0.04 1.89 2.01 2dmlA7 ILE 20 HG12 0.04 0.03 -0.06 -0.04 1.49 1.46 2dmlA7 ILE 20 HG13 -0.04 0.17 -0.04 -0.04 1.21 1.26 2dmlA7 ILE 20 HG23 0.19 -0.00 -0.30 -0.04 0.93 0.77 2dmlA7 ILE 20 HD13 -0.03 -0.00 -0.07 -0.04 0.88 0.74 2dmlA7 GLU 21 H 0.05 0.22 0.09 -0.55 8.60 8.42 2dmlA7 GLU 21 HA 0.05 0.03 0.43 -0.75 4.29 4.04 2dmlA7 GLU 21 HB2 0.06 -0.04 0.07 -0.04 2.09 2.15 2dmlA7 GLU 21 HB3 0.04 0.04 0.16 -0.04 1.99 2.19 2dmlA7 GLU 21 HG2 0.07 0.06 -0.30 -0.04 2.34 2.13 2dmlA7 GLU 21 HG3 0.09 -0.10 -0.05 -0.04 2.34 2.23 2dmlA7 LEU 22 H -0.01 0.33 0.38 -0.55 8.37 8.53 2dmlA7 LEU 22 HA -0.14 0.09 0.65 -0.75 4.35 4.19 2dmlA7 LEU 22 HB2 -0.14 -0.03 -0.07 -0.04 1.64 1.37 2dmlA7 LEU 22 HB3 -0.24 -0.02 -0.10 -0.04 1.64 1.23 2dmlA7 LEU 22 HG -0.05 0.11 -0.06 -0.04 1.64 1.59 2dmlA7 LEU 22 HD13 -0.47 0.00 -0.13 -0.04 0.93 0.29 2dmlA7 LEU 22 HD23 -0.68 0.01 -0.16 -0.04 0.89 0.02 2dmlA7 THR 23 H -0.12 0.13 0.22 -0.55 8.28 7.96 2dmlA7 THR 23 HA -0.69 0.25 0.89 -0.75 4.39 4.09 2dmlA7 THR 23 HB -0.18 0.10 0.10 -0.04 4.32 4.30 2dmlA7 THR 23 HG23 0.00 0.04 -0.40 -0.04 1.22 0.81 2dmlA7 PRO 24 HA -0.11 0.11 0.39 -0.51 4.44 4.32 2dmlA7 PRO 24 HB2 -0.06 0.12 0.15 -0.04 2.28 2.45 2dmlA7 PRO 24 HB3 -0.10 0.00 0.12 -0.04 2.02 2.00 2dmlA7 PRO 24 HG2 -0.06 0.10 -0.02 -0.04 2.03 2.01 2dmlA7 PRO 24 HG3 0.01 0.04 0.07 -0.04 2.03 2.11 2dmlA7 PRO 24 HD2 -0.48 0.14 0.20 -0.04 3.68 3.50 2dmlA7 PRO 24 HD3 -1.39 0.12 0.19 -0.04 3.65 2.53 2dmlA7 SER 25 H -0.09 -0.12 -1.12 -0.55 8.46 6.58 2dmlA7 SER 25 HA -0.03 0.30 0.91 -0.75 4.49 4.91 2dmlA7 SER 25 HB2 -0.03 -0.08 -0.04 -0.04 3.95 3.76 2dmlA7 SER 25 HB3 -0.02 0.08 -0.04 -0.04 3.93 3.91 2dmlA7 ASN 26 H -0.06 0.01 0.15 -0.55 8.53 8.09 2dmlA7 ASN 26 HA -0.05 0.27 0.94 -0.75 4.76 5.17 2dmlA7 ASN 26 HB2 -0.10 0.04 -0.03 -0.04 2.88 2.75 2dmlA7 ASN 26 HB3 -0.05 0.15 -0.01 -0.04 2.79 2.83 2dmlA7 ASN 26 HD21 -0.14 0.04 -0.07 -0.04 7.03 6.81 2dmlA7 ASN 26 HD22 -0.08 0.08 0.14 -0.04 7.74 7.84 2dmlA7 PHE 27 H -0.00 0.45 0.31 -0.55 8.34 8.55 2dmlA7 PHE 27 HA -0.36 0.02 0.34 -0.75 4.62 3.86 2dmlA7 PHE 27 HB2 -0.22 0.11 -0.00 -0.04 3.15 2.99 2dmlA7 PHE 27 HB3 -0.15 0.03 -0.04 -0.04 3.06 2.86 2dmlA7 PHE 27 HD2 -0.23 -0.04 -0.30 -0.04 7.28 6.67 2dmlA7 PHE 27 HE2 -0.31 0.04 -0.11 -0.04 7.38 6.96 2dmlA7 PHE 27 HZ -0.56 0.07 -0.11 -0.04 7.32 6.67 2dmlA7 ASN 28 H 0.02 0.01 -0.93 -0.55 8.53 7.09 2dmlA7 ASN 28 HA 0.03 0.07 0.68 -0.75 4.76 4.78 2dmlA7 ASN 28 HB2 0.04 0.02 -0.06 -0.04 2.88 2.83 2dmlA7 ASN 28 HB3 -0.00 0.05 -0.07 -0.04 2.79 2.72 2dmlA7 ASN 28 HD21 -0.01 0.03 -0.49 -0.04 7.03 6.52 2dmlA7 ASN 28 HD22 0.01 0.06 -0.17 -0.04 7.74 7.60 2dmlA7 ARG 29 H -0.07 0.08 0.01 -0.55 8.46 7.92 2dmlA7 ARG 29 HA -0.05 0.14 0.50 -0.75 4.34 4.17 2dmlA7 ARG 29 HB2 -0.05 -0.06 0.18 -0.04 1.90 1.92 2dmlA7 ARG 29 HB3 -0.04 0.05 0.10 -0.04 1.80 1.87 2dmlA7 ARG 29 HG2 -0.02 -0.07 -0.02 -0.04 1.67 1.51 2dmlA7 ARG 29 HG3 -0.02 0.02 0.05 -0.04 1.67 1.68 2dmlA7 ARG 29 HD2 -0.02 0.06 0.07 -0.04 3.22 3.29 2dmlA7 ARG 29 HD3 -0.01 -0.00 -0.02 -0.04 3.22 3.15 2dmlA7 GLU 30 H -0.28 0.19 -0.55 -0.55 8.60 7.41 2dmlA7 GLU 30 HA -0.14 0.25 0.75 -0.75 4.29 4.40 2dmlA7 GLU 30 HB2 -0.52 -0.10 -0.21 -0.04 2.09 1.22 2dmlA7 GLU 30 HB3 -0.90 0.01 -0.20 -0.04 1.99 0.86 2dmlA7 GLU 30 HG2 -0.11 0.04 -0.26 -0.04 2.34 1.97 2dmlA7 GLU 30 HG3 -0.16 -0.11 -0.17 -0.04 2.34 1.86 2dmlA7 VAL 31 H -0.76 0.17 -0.15 -0.55 8.24 6.96 2dmlA7 VAL 31 HA -1.84 0.23 0.77 -0.75 4.13 2.53 2dmlA7 VAL 31 HB -1.08 0.11 0.23 -0.04 2.12 1.34 2dmlA7 VAL 31 HG13 -0.75 0.01 -0.12 -0.04 0.97 0.07 2dmlA7 VAL 31 HG23 -1.99 -0.06 -0.15 -0.04 0.95 -1.30 2dmlA7 ILE 32 H -0.28 0.25 0.28 -0.55 8.25 7.96 2dmlA7 ILE 32 HA 0.04 0.04 0.38 -0.75 4.18 3.88 2dmlA7 ILE 32 HB -0.00 0.07 0.22 -0.04 1.89 2.14 2dmlA7 ILE 32 HG12 0.14 0.03 0.14 -0.04 1.49 1.76 2dmlA7 ILE 32 HG13 0.13 -0.06 -0.00 -0.04 1.21 1.24 2dmlA7 ILE 32 HG23 0.05 -0.01 -0.06 -0.04 0.93 0.88 2dmlA7 ILE 32 HD13 0.26 -0.01 -0.04 -0.04 0.88 1.05 2dmlA7 GLN 33 H -0.12 0.21 -0.57 -0.55 8.47 7.45 2dmlA7 GLN 33 HA 0.01 0.10 0.60 -0.75 4.36 4.32 2dmlA7 GLN 33 HB2 -0.05 -0.06 -0.03 -0.04 2.15 1.97 2dmlA7 GLN 33 HB3 -0.00 -0.03 0.14 -0.04 2.02 2.09 2dmlA7 GLN 33 HG2 -0.03 0.01 -0.28 -0.04 2.40 2.06 2dmlA7 GLN 33 HG3 -0.01 -0.06 -0.03 -0.04 2.39 2.25 2dmlA7 GLN 33 HE21 0.01 -0.01 -0.06 -0.04 6.97 6.88 2dmlA7 GLN 33 HE22 0.01 -0.03 -0.02 -0.04 7.69 7.61 2dmlA7 SER 34 H 0.02 0.53 -0.71 -0.55 8.46 7.76 2dmlA7 SER 34 HA 0.14 0.09 0.90 -0.75 4.49 4.86 2dmlA7 SER 34 HB2 0.44 0.19 -0.10 -0.04 3.95 4.44 2dmlA7 SER 34 HB3 0.33 0.17 0.11 -0.04 3.93 4.50 2dmlA7 ASP 35 H 0.09 0.16 0.06 -0.55 8.40 8.17 2dmlA7 ASP 35 HA 0.08 0.19 0.55 -0.75 4.63 4.69 2dmlA7 ASP 35 HB2 0.05 -0.00 0.10 -0.04 2.71 2.81 2dmlA7 ASP 35 HB3 0.04 -0.07 0.12 -0.04 2.70 2.75 2dmlA7 GLY 36 H 0.15 -0.01 -0.91 -0.55 8.43 7.11 2dmlA7 GLY 36 HA2 0.05 0.27 0.87 -0.51 4.01 4.69 2dmlA7 GLY 36 HA3 0.03 -0.04 0.32 -0.51 4.01 3.81 2dmlA7 LEU 37 H -0.03 0.15 0.19 -0.55 8.37 8.14 2dmlA7 LEU 37 HA 0.15 0.42 1.03 -0.75 4.35 5.19 2dmlA7 LEU 37 HB2 0.02 0.03 0.05 -0.04 1.64 1.70 2dmlA7 LEU 37 HB3 -0.03 -0.11 0.05 -0.04 1.64 1.51 2dmlA7 LEU 37 HG 0.12 -0.03 -0.06 -0.04 1.64 1.64 2dmlA7 LEU 37 HD13 0.09 0.03 -0.20 -0.04 0.93 0.80 2dmlA7 LEU 37 HD23 0.04 -0.06 -0.10 -0.04 0.89 0.72 2dmlA7 TRP 38 H 0.33 0.74 0.34 -0.55 7.97 8.83 2dmlA7 TRP 38 HA -0.02 0.28 0.98 -0.75 4.62 5.11 2dmlA7 TRP 38 HB2 -0.00 0.05 0.02 -0.04 3.23 3.26 2dmlA7 TRP 38 HB3 -0.20 -0.12 -0.08 -0.04 3.23 2.78 2dmlA7 TRP 38 HD1 -0.04 0.05 -0.23 -0.04 7.22 6.96 2dmlA7 TRP 38 HE1 -0.08 0.05 0.07 -0.04 10.20 10.19 2dmlA7 TRP 38 HE3 -0.21 -0.09 -0.12 -0.04 7.59 7.14 2dmlA7 TRP 38 HZ2 -0.11 0.05 -0.05 -0.04 7.44 7.29 2dmlA7 TRP 38 HZ3 -0.17 -0.14 -0.18 -0.04 7.13 6.59 2dmlA7 TRP 38 HH2 -0.13 -0.05 -0.16 -0.04 7.19 6.80 2dmlA7 LEU 39 H 0.10 0.81 0.16 -0.55 8.37 8.90 2dmlA7 LEU 39 HA 0.37 0.27 1.07 -0.75 4.35 5.30 2dmlA7 LEU 39 HB2 0.01 0.05 -0.03 -0.04 1.64 1.63 2dmlA7 LEU 39 HB3 0.43 -0.06 -0.03 -0.04 1.64 1.94 2dmlA7 LEU 39 HG 0.17 0.02 -0.28 -0.04 1.64 1.51 2dmlA7 LEU 39 HD13 0.03 -0.02 -0.14 -0.04 0.93 0.76 2dmlA7 LEU 39 HD23 0.42 -0.01 -0.17 -0.04 0.89 1.09 2dmlA7 VAL 40 H 0.35 0.51 0.16 -0.55 8.24 8.70 2dmlA7 VAL 40 HA 0.11 0.12 0.74 -0.75 4.13 4.34 2dmlA7 VAL 40 HB 0.05 0.05 0.04 -0.04 2.12 2.22 2dmlA7 VAL 40 HG13 -0.49 -0.04 -0.24 -0.04 0.97 0.15 2dmlA7 VAL 40 HG23 -0.42 0.01 -0.22 -0.04 0.95 0.28 2dmlA7 GLU 41 H -0.16 0.26 0.09 -0.55 8.60 8.25 2dmlA7 GLU 41 HA -0.39 0.24 1.05 -0.75 4.29 4.44 2dmlA7 GLU 41 HB2 -1.99 0.05 -0.10 -0.04 2.09 0.02 2dmlA7 GLU 41 HB3 -1.45 0.06 0.11 -0.04 1.99 0.67 2dmlA7 GLU 41 HG2 -0.44 -0.12 -0.48 -0.04 2.34 1.26 2dmlA7 GLU 41 HG3 -0.57 -0.02 -0.30 -0.04 2.34 1.41 2dmlA7 PHE 42 H 0.01 0.88 0.27 -0.55 8.34 8.95 2dmlA7 PHE 42 HA -0.31 0.36 0.92 -0.75 4.62 4.83 2dmlA7 PHE 42 HB2 -0.19 0.01 0.28 -0.04 3.15 3.21 2dmlA7 PHE 42 HB3 -0.44 -0.07 0.09 -0.04 3.06 2.60 2dmlA7 PHE 42 HD2 -0.13 0.14 0.02 -0.04 7.28 7.27 2dmlA7 PHE 42 HE2 -0.08 -0.00 -0.16 -0.04 7.38 7.10 2dmlA7 PHE 42 HZ -0.33 0.09 -0.19 -0.04 7.32 6.85 2dmlA7 TYR 43 H -0.46 0.40 0.29 -0.55 8.29 7.97 2dmlA7 TYR 43 HA -0.13 0.16 0.88 -0.75 4.56 4.71 2dmlA7 TYR 43 HB2 -0.06 -0.05 0.01 -0.04 3.06 2.92 2dmlA7 TYR 43 HB3 -0.12 0.08 -0.12 -0.04 2.98 2.78 2dmlA7 TYR 43 HD2 -0.14 0.04 -0.35 -0.04 7.15 6.66 2dmlA7 TYR 43 HE2 -0.09 0.02 -0.16 -0.04 6.85 6.59 2dmlA7 ALA 44 H 0.04 0.18 0.09 -0.55 8.40 8.17 2dmlA7 ALA 44 HA -0.32 0.17 0.94 -0.75 4.34 4.37 2dmlA7 ALA 44 HB3 -1.20 0.02 0.03 -0.04 1.41 0.22 2dmlA7 PRO 45 HA 0.03 0.10 0.39 -0.51 4.44 4.46 2dmlA7 PRO 45 HB2 0.11 0.15 0.10 -0.04 2.28 2.60 2dmlA7 PRO 45 HB3 0.17 -0.09 0.12 -0.04 2.02 2.18 2dmlA7 PRO 45 HG2 0.16 0.12 -0.00 -0.04 2.03 2.27 2dmlA7 PRO 45 HG3 0.09 0.09 0.08 -0.04 2.03 2.26 2dmlA7 PRO 45 HD2 -0.10 0.08 0.23 -0.04 3.68 3.86 2dmlA7 PRO 45 HD3 -0.02 0.08 0.10 -0.04 3.65 3.77 2dmlA7 TRP 46 H -0.58 -0.22 -0.83 -0.55 7.97 5.79 2dmlA7 TRP 46 HA 0.03 0.28 0.91 -0.75 4.62 5.10 2dmlA7 TRP 46 HB2 0.03 0.05 0.04 -0.04 3.23 3.32 2dmlA7 TRP 46 HB3 0.04 0.04 -0.06 -0.04 3.23 3.21 2dmlA7 TRP 46 HD1 0.06 0.03 -0.04 -0.04 7.22 7.24 2dmlA7 TRP 46 HE1 0.17 0.02 -0.00 -0.04 10.20 10.34 2dmlA7 TRP 46 HE3 0.02 0.06 -0.80 -0.04 7.59 6.83 2dmlA7 TRP 46 HZ2 0.28 0.05 -0.06 -0.04 7.44 7.68 2dmlA7 TRP 46 HZ3 -0.00 -0.01 -0.03 -0.04 7.13 7.04 2dmlA7 TRP 46 HH2 -0.06 0.05 -0.01 -0.04 7.19 7.13 2dmlA7 CYS 47 H -0.78 -0.06 -0.06 -0.55 8.50 7.05 2dmlA7 CYS 47 HA 0.16 0.20 0.57 -0.75 4.58 4.76 2dmlA7 CYS 47 HB2 -1.42 -0.03 0.12 -0.04 2.97 1.60 2dmlA7 CYS 47 HB3 -0.39 -0.16 0.02 -0.04 2.97 2.41 2dmlA7 GLY 48 H -0.36 0.12 0.17 -0.55 8.43 7.81 2dmlA7 GLY 48 HA2 -0.08 0.29 0.79 -0.51 4.01 4.50 2dmlA7 GLY 48 HA3 -0.14 0.11 0.38 -0.51 4.01 3.84 2dmlA7 HIS 49 H -0.55 0.19 0.17 -0.55 8.41 7.67 2dmlA7 HIS 49 HA -0.00 0.12 0.35 -0.75 4.63 4.34 2dmlA7 HIS 49 HB2 0.01 0.07 0.05 -0.04 3.26 3.35 2dmlA7 HIS 49 HB3 0.01 0.07 0.16 -0.04 3.20 3.39 2dmlA7 HIS 49 HD2 -0.02 -0.09 -0.15 -0.04 6.97 6.66 2dmlA7 HIS 49 HE1 0.03 0.05 0.08 -0.04 7.75 7.87 2dmlA7 CYS 50 H -0.02 -0.02 -0.66 -0.55 8.50 7.25 2dmlA7 CYS 50 HA 0.09 0.11 0.43 -0.75 4.58 4.45 2dmlA7 CYS 50 HB2 -0.11 0.13 0.02 -0.04 2.97 2.96 2dmlA7 CYS 50 HB3 0.04 -0.15 0.02 -0.04 2.97 2.83 2dmlA7 GLN 51 H -0.08 0.28 -0.21 -0.55 8.47 7.91 2dmlA7 GLN 51 HA -0.16 -0.03 0.35 -0.75 4.36 3.77 2dmlA7 GLN 51 HB2 -0.06 0.12 0.09 -0.04 2.15 2.25 2dmlA7 GLN 51 HB3 -0.08 -0.02 0.11 -0.04 2.02 1.99 2dmlA7 GLN 51 HG2 -0.07 -0.12 0.03 -0.04 2.40 2.20 2dmlA7 GLN 51 HG3 -0.09 0.02 0.06 -0.04 2.39 2.33 2dmlA7 GLN 51 HE21 -0.00 -0.25 -0.54 -0.04 6.97 6.13 2dmlA7 GLN 51 HE22 0.04 -0.05 -0.14 -0.04 7.69 7.50 2dmlA7 ARG 52 H -0.02 0.24 -0.84 -0.55 8.46 7.28 2dmlA7 ARG 52 HA -0.03 0.13 0.68 -0.75 4.34 4.36 2dmlA7 ARG 52 HB2 0.03 0.14 0.06 -0.04 1.90 2.08 2dmlA7 ARG 52 HB3 0.01 -0.03 0.11 -0.04 1.80 1.85 2dmlA7 ARG 52 HG2 -0.02 0.04 -0.15 -0.04 1.67 1.50 2dmlA7 ARG 52 HG3 0.01 -0.07 -0.12 -0.04 1.67 1.45 2dmlA7 ARG 52 HD2 -0.00 -0.00 -0.05 -0.04 3.22 3.12 2dmlA7 ARG 52 HD3 0.00 -0.01 0.01 -0.04 3.22 3.18 2dmlA7 LEU 53 H -0.02 0.53 -0.22 -0.55 8.37 8.12 2dmlA7 LEU 53 HA 0.05 0.11 0.74 -0.75 4.35 4.50 2dmlA7 LEU 53 HB2 0.03 0.11 0.14 -0.04 1.64 1.88 2dmlA7 LEU 53 HB3 0.01 0.06 0.14 -0.04 1.64 1.80 2dmlA7 LEU 53 HG 0.07 -0.10 0.10 -0.04 1.64 1.66 2dmlA7 LEU 53 HD13 0.09 -0.02 0.04 -0.04 0.93 0.99 2dmlA7 LEU 53 HD23 -0.15 -0.01 -0.04 -0.04 0.89 0.65 2dmlA7 THR 54 H -0.10 0.26 -0.51 -0.55 8.28 7.38 2dmlA7 THR 54 HA -0.30 0.02 0.40 -0.75 4.39 3.75 2dmlA7 THR 54 HB -0.28 0.08 0.01 -0.04 4.32 4.09 2dmlA7 THR 54 HG23 -1.10 -0.03 -0.10 -0.04 1.22 -0.04 2dmlA7 PRO 55 HA -0.03 0.09 0.43 -0.51 4.44 4.43 2dmlA7 PRO 55 HB2 -0.01 0.03 -0.01 -0.04 2.28 2.25 2dmlA7 PRO 55 HB3 -0.04 0.07 0.10 -0.04 2.02 2.11 2dmlA7 PRO 55 HG2 -0.00 0.10 0.07 -0.04 2.03 2.15 2dmlA7 PRO 55 HG3 -0.03 0.09 0.08 -0.04 2.03 2.13 2dmlA7 PRO 55 HD2 -0.05 0.02 -0.35 -0.04 3.68 3.26 2dmlA7 PRO 55 HD3 -0.10 0.22 0.10 -0.04 3.65 3.82 2dmlA7 GLU 56 H 0.06 0.22 -0.42 -0.55 8.60 7.91 2dmlA7 GLU 56 HA 0.07 -0.01 0.58 -0.75 4.29 4.17 2dmlA7 GLU 56 HB2 0.12 0.09 0.13 -0.04 2.09 2.39 2dmlA7 GLU 56 HB3 0.13 -0.06 0.05 -0.04 1.99 2.06 2dmlA7 GLU 56 HG2 0.06 -0.15 0.14 -0.04 2.34 2.34 2dmlA7 GLU 56 HG3 0.04 0.06 0.10 -0.04 2.34 2.50 2dmlA7 TRP 57 H 0.31 0.48 -0.21 -0.55 7.97 8.00 2dmlA7 TRP 57 HA 0.00 0.05 0.42 -0.75 4.62 4.34 2dmlA7 TRP 57 HB2 0.08 0.10 0.11 -0.04 3.23 3.48 2dmlA7 TRP 57 HB3 0.28 0.02 0.09 -0.04 3.23 3.57 2dmlA7 TRP 57 HD1 -0.33 -0.07 -0.11 -0.04 7.22 6.67 2dmlA7 TRP 57 HE1 -0.16 0.69 0.14 -0.04 10.20 10.83 2dmlA7 TRP 57 HE3 -0.08 -0.04 -0.14 -0.04 7.59 7.29 2dmlA7 TRP 57 HZ2 -0.07 0.23 -0.36 -0.04 7.44 7.20 2dmlA7 TRP 57 HZ3 -0.34 -0.02 -0.13 -0.04 7.13 6.60 2dmlA7 TRP 57 HH2 -0.15 0.02 -0.20 -0.04 7.19 6.82 2dmlA7 LYS 58 H 0.24 0.54 -0.09 -0.55 8.42 8.55 2dmlA7 LYS 58 HA 0.02 0.03 0.38 -0.75 4.32 4.00 2dmlA7 LYS 58 HB2 0.03 0.05 0.19 -0.04 1.87 2.11 2dmlA7 LYS 58 HB3 0.02 -0.02 0.01 -0.04 1.79 1.75 2dmlA7 LYS 58 HG2 0.20 -0.11 0.07 -0.04 1.46 1.58 2dmlA7 LYS 58 HG3 0.24 0.13 0.11 -0.04 1.46 1.89 2dmlA7 LYS 58 HD2 -0.08 0.01 -0.10 -0.04 1.69 1.48 2dmlA7 LYS 58 HD3 -0.01 -0.02 0.02 -0.04 1.68 1.63 2dmlA7 LYS 58 HE2 0.01 -0.14 0.04 -0.04 2.99 2.87 2dmlA7 LYS 58 HE3 -0.52 -0.02 -0.08 -0.04 2.99 2.32 2dmlA7 LYS 59 H 0.00 0.36 -0.25 -0.55 8.42 7.97 2dmlA7 LYS 59 HA -0.05 0.04 0.38 -0.75 4.32 3.94 2dmlA7 LYS 59 HB2 -0.01 0.04 0.20 -0.04 1.87 2.07 2dmlA7 LYS 59 HB3 -0.03 0.00 -0.00 -0.04 1.79 1.72 2dmlA7 LYS 59 HG2 -0.02 -0.01 0.08 -0.04 1.46 1.47 2dmlA7 LYS 59 HG3 -0.01 0.18 0.16 -0.04 1.46 1.76 2dmlA7 LYS 59 HD2 -0.00 -0.07 0.01 -0.04 1.69 1.58 2dmlA7 LYS 59 HD3 -0.01 0.02 0.02 -0.04 1.68 1.67 2dmlA7 LYS 59 HE2 0.00 0.04 -0.02 -0.04 2.99 2.97 2dmlA7 LYS 59 HE3 0.02 -0.05 0.09 -0.04 2.99 3.01 2dmlA7 ALA 60 H -0.12 0.26 -0.26 -0.55 8.40 7.73 2dmlA7 ALA 60 HA -0.14 0.09 0.47 -0.75 4.34 4.00 2dmlA7 ALA 60 HB3 -0.34 0.01 0.04 -0.04 1.41 1.08 2dmlA7 ALA 61 H -0.35 0.40 -0.32 -0.55 8.40 7.58 2dmlA7 ALA 61 HA -0.36 0.06 0.39 -0.75 4.34 3.68 2dmlA7 ALA 61 HB3 -0.28 0.03 -0.02 -0.04 1.41 1.10 2dmlA7 THR 62 H -0.14 0.47 -0.13 -0.55 8.28 7.94 2dmlA7 THR 62 HA -0.09 0.05 0.46 -0.75 4.39 4.06 2dmlA7 THR 62 HB -0.07 0.13 0.19 -0.04 4.32 4.53 2dmlA7 THR 62 HG23 -0.05 -0.01 -0.02 -0.04 1.22 1.10 2dmlA7 ALA 63 H -0.11 0.39 -0.11 -0.55 8.40 8.02 2dmlA7 ALA 63 HA -0.07 0.08 0.58 -0.75 4.34 4.18 2dmlA7 ALA 63 HB3 -0.07 0.01 0.12 -0.04 1.41 1.42 2dmlA7 LEU 64 H -0.16 0.69 0.06 -0.55 8.37 8.42 2dmlA7 LEU 64 HA -0.12 0.02 0.68 -0.75 4.35 4.18 2dmlA7 LEU 64 HB2 -0.24 0.16 0.11 -0.04 1.64 1.64 2dmlA7 LEU 64 HB3 -0.16 -0.19 0.25 -0.04 1.64 1.50 2dmlA7 LEU 64 HG -0.14 0.03 0.14 -0.04 1.64 1.63 2dmlA7 LEU 64 HD13 -0.19 -0.03 -0.18 -0.04 0.93 0.48 2dmlA7 LEU 64 HD23 -0.07 0.00 0.03 -0.04 0.89 0.81 2dmlA7 LYS 65 H -0.14 0.09 -0.94 -0.55 8.42 6.88 2dmlA7 LYS 65 HA -0.19 0.04 0.40 -0.75 4.32 3.82 2dmlA7 LYS 65 HB2 -0.11 0.01 0.20 -0.04 1.87 1.92 2dmlA7 LYS 65 HB3 -0.10 0.13 0.13 -0.04 1.79 1.91 2dmlA7 LYS 65 HG2 -0.09 -0.01 -0.44 -0.04 1.46 0.88 2dmlA7 LYS 65 HG3 -0.10 -0.01 -0.02 -0.04 1.46 1.30 2dmlA7 LYS 65 HD2 -0.06 -0.04 -0.01 -0.04 1.69 1.54 2dmlA7 LYS 65 HD3 -0.07 -0.02 0.06 -0.04 1.68 1.61 2dmlA7 LYS 65 HE2 -0.06 0.09 0.06 -0.04 2.99 3.04 2dmlA7 LYS 65 HE3 -0.06 -0.03 -0.04 -0.04 2.99 2.82 2dmlA7 ASP 66 H -0.11 0.12 -0.26 -0.55 8.40 7.61 2dmlA7 ASP 66 HA -0.11 0.19 0.73 -0.75 4.63 4.69 2dmlA7 ASP 66 HB2 -0.07 -0.01 0.05 -0.04 2.71 2.64 2dmlA7 ASP 66 HB3 -0.06 0.00 0.02 -0.04 2.70 2.62 2dmlA7 VAL 67 H -0.12 -0.07 -0.31 -0.55 8.24 7.19 2dmlA7 VAL 67 HA -0.08 0.11 0.61 -0.75 4.13 4.02 2dmlA7 VAL 67 HB -0.10 -0.10 0.17 -0.04 2.12 2.05 2dmlA7 VAL 67 HG13 -0.05 -0.00 -0.03 -0.04 0.97 0.84 2dmlA7 VAL 67 HG23 -0.07 0.02 0.10 -0.04 0.95 0.95 2dmlA7 VAL 68 H -0.17 0.13 0.19 -0.55 8.24 7.85 2dmlA7 VAL 68 HA -0.22 0.21 0.94 -0.75 4.13 4.30 2dmlA7 VAL 68 HB -0.15 -0.10 0.01 -0.04 2.12 1.84 2dmlA7 VAL 68 HG13 -0.10 0.04 -0.43 -0.04 0.97 0.44 2dmlA7 VAL 68 HG23 -0.06 -0.00 -0.24 -0.04 0.95 0.60 2dmlA7 LYS 69 H -0.60 0.43 0.18 -0.55 8.42 7.86 2dmlA7 LYS 69 HA -0.73 0.14 0.41 -0.75 4.32 3.39 2dmlA7 LYS 69 HB2 -2.93 0.07 0.28 -0.04 1.87 -0.76 2dmlA7 LYS 69 HB3 -3.89 -0.10 0.02 -0.04 1.79 -2.22 2dmlA7 LYS 69 HG2 -0.66 0.05 0.03 -0.04 1.46 0.84 2dmlA7 LYS 69 HG3 -0.81 0.02 0.03 -0.04 1.46 0.65 2dmlA7 LYS 69 HD2 -0.26 -0.06 -0.01 -0.04 1.69 1.32 2dmlA7 LYS 69 HD3 -0.58 0.02 0.01 -0.04 1.68 1.10 2dmlA7 LYS 69 HE2 -0.23 0.10 -0.01 -0.04 2.99 2.80 2dmlA7 LYS 69 HE3 -0.09 -0.04 0.00 -0.04 2.99 2.83 2dmlA7 VAL 70 H -0.42 0.35 0.27 -0.55 8.24 7.89 2dmlA7 VAL 70 HA -0.14 0.10 0.85 -0.75 4.13 4.19 2dmlA7 VAL 70 HB -0.41 -0.04 0.21 -0.04 2.12 1.84 2dmlA7 VAL 70 HG13 -1.06 -0.01 -0.09 -0.04 0.97 -0.22 2dmlA7 VAL 70 HG23 -0.41 0.06 -0.14 -0.04 0.95 0.42 2dmlA7 GLY 71 H 0.27 0.29 0.10 -0.55 8.43 8.54 2dmlA7 GLY 71 HA2 0.14 0.04 0.75 -0.51 4.01 4.43 2dmlA7 GLY 71 HA3 0.32 -0.03 0.32 -0.51 4.01 4.11 2dmlA7 ALA 72 H 0.01 0.35 0.23 -0.55 8.40 8.45 2dmlA7 ALA 72 HA -0.07 0.06 0.74 -0.75 4.34 4.31 2dmlA7 ALA 72 HB3 -0.21 0.01 -0.11 -0.04 1.41 1.07 2dmlA7 VAL 73 H -0.33 0.49 0.18 -0.55 8.24 8.03 2dmlA7 VAL 73 HA -0.03 0.29 1.03 -0.75 4.13 4.67 2dmlA7 VAL 73 HB -0.64 0.00 -0.05 -0.04 2.12 1.39 2dmlA7 VAL 73 HG13 0.08 -0.03 -0.30 -0.04 0.97 0.68 2dmlA7 VAL 73 HG23 -0.03 0.07 -0.22 -0.04 0.95 0.73 2dmlA7 ASN 74 H -0.15 0.27 0.12 -0.55 8.53 8.23 2dmlA7 ASN 74 HA -1.01 0.14 0.57 -0.75 4.76 3.70 2dmlA7 ASN 74 HB2 -0.34 0.06 0.08 -0.04 2.88 2.63 2dmlA7 ASN 74 HB3 -0.44 0.02 0.28 -0.04 2.79 2.61 2dmlA7 ASN 74 HD21 -0.12 0.21 0.12 -0.04 7.03 7.19 2dmlA7 ASN 74 HD22 -0.02 0.07 0.06 -0.04 7.74 7.81 2dmlA7 ALA 75 H -0.46 0.39 0.37 -0.55 8.40 8.15 2dmlA7 ALA 75 HA -0.04 0.02 0.08 -0.75 4.34 3.65 2dmlA7 ALA 75 HB3 -0.88 0.02 -0.12 -0.04 1.41 0.39 2dmlA7 ASP 76 H -0.21 0.12 -0.33 -0.55 8.40 7.43 2dmlA7 ASP 76 HA 0.31 0.12 0.37 -0.75 4.63 4.67 2dmlA7 ASP 76 HB2 0.41 -0.10 0.11 -0.04 2.71 3.09 2dmlA7 ASP 76 HB3 0.11 -0.07 0.10 -0.04 2.70 2.80 2dmlA7 LYS 77 H -0.13 0.04 -0.11 -0.55 8.42 7.67 2dmlA7 LYS 77 HA -0.03 0.15 0.64 -0.75 4.32 4.33 2dmlA7 LYS 77 HB2 -0.13 0.03 0.14 -0.04 1.87 1.87 2dmlA7 LYS 77 HB3 -0.43 -0.09 0.26 -0.04 1.79 1.49 2dmlA7 LYS 77 HG2 -0.28 -0.01 -0.32 -0.04 1.46 0.82 2dmlA7 LYS 77 HG3 -0.11 0.04 0.04 -0.04 1.46 1.40 2dmlA7 LYS 77 HD2 -0.85 -0.10 0.09 -0.04 1.69 0.79 2dmlA7 LYS 77 HD3 -0.17 -0.01 0.01 -0.04 1.68 1.47 2dmlA7 LYS 77 HE2 -0.04 0.01 0.06 -0.04 2.99 2.99 2dmlA7 LYS 77 HE3 -0.10 0.02 0.12 -0.04 2.99 2.98 2dmlA7 HIS 78 H -0.30 0.51 0.07 -0.55 8.41 8.15 2dmlA7 HIS 78 HA 0.00 0.14 0.56 -0.75 4.63 4.58 2dmlA7 HIS 78 HB2 -0.02 -0.03 -0.08 -0.04 3.26 3.09 2dmlA7 HIS 78 HB3 0.00 -0.07 0.14 -0.04 3.20 3.24 2dmlA7 HIS 78 HD2 -0.00 0.09 -0.04 -0.04 6.97 6.97 2dmlA7 HIS 78 HE1 -0.02 0.09 0.11 -0.04 7.75 7.88 2dmlA7 GLN 79 H 0.05 0.47 -1.08 -0.55 8.47 7.36 2dmlA7 GLN 79 HA 0.06 0.15 0.32 -0.75 4.36 4.14 2dmlA7 GLN 79 HB2 0.06 0.02 0.08 -0.04 2.15 2.27 2dmlA7 GLN 79 HB3 0.06 -0.04 -0.06 -0.04 2.02 1.95 2dmlA7 GLN 79 HG2 0.11 0.23 0.15 -0.04 2.40 2.85 2dmlA7 GLN 79 HG3 0.10 -0.03 0.08 -0.04 2.39 2.49 2dmlA7 GLN 79 HE21 0.31 -0.03 -0.02 -0.04 6.97 7.18 2dmlA7 GLN 79 HE22 0.42 -0.04 -0.09 -0.04 7.69 7.94 2dmlA7 SER 80 H 0.06 0.11 -0.41 -0.55 8.46 7.67 2dmlA7 SER 80 HA 0.03 0.08 0.31 -0.75 4.49 4.15 2dmlA7 SER 80 HB2 0.03 -0.08 0.04 -0.04 3.95 3.90 2dmlA7 SER 80 HB3 0.01 0.06 -0.03 -0.04 3.93 3.92 2dmlA7 LEU 81 H 0.06 0.20 -0.22 -0.55 8.37 7.88 2dmlA7 LEU 81 HA -0.01 0.08 0.32 -0.75 4.35 3.99 2dmlA7 LEU 81 HB2 0.16 0.09 0.11 -0.04 1.64 1.96 2dmlA7 LEU 81 HB3 0.05 0.01 -0.09 -0.04 1.64 1.56 2dmlA7 LEU 81 HG -0.06 -0.03 0.04 -0.04 1.64 1.55 2dmlA7 LEU 81 HD13 -0.11 -0.03 -0.17 -0.04 0.93 0.58 2dmlA7 LEU 81 HD23 -0.34 0.01 -0.08 -0.04 0.89 0.44 2dmlA7 GLY 82 H 0.13 0.23 -0.11 -0.55 8.43 8.14 2dmlA7 GLY 82 HA2 -1.12 -0.01 0.30 -0.51 4.01 2.67 2dmlA7 GLY 82 HA3 -0.40 0.01 0.27 -0.51 4.01 3.39 2dmlA7 GLY 83 H -0.02 0.52 -0.10 -0.55 8.43 8.28 2dmlA7 GLY 83 HA2 -0.01 0.09 0.29 -0.51 4.01 3.87 2dmlA7 GLY 83 HA3 0.01 0.07 0.26 -0.51 4.01 3.83 2dmlA7 GLN 84 H 0.03 0.52 -0.30 -0.55 8.47 8.17 2dmlA7 GLN 84 HA -0.03 -0.05 0.34 -0.75 4.36 3.86 2dmlA7 GLN 84 HB2 0.00 0.04 0.17 -0.04 2.15 2.32 2dmlA7 GLN 84 HB3 0.11 0.13 0.16 -0.04 2.02 2.39 2dmlA7 GLN 84 HG2 -0.21 0.01 -0.04 -0.04 2.40 2.12 2dmlA7 GLN 84 HG3 -0.09 -0.03 0.13 -0.04 2.39 2.35 2dmlA7 GLN 84 HE21 -0.02 0.03 -0.05 -0.04 6.97 6.89 2dmlA7 GLN 84 HE22 -0.07 -0.08 -0.05 -0.04 7.69 7.46 2dmlA7 TYR 85 H 0.13 0.36 -0.73 -0.55 8.29 7.50 2dmlA7 TYR 85 HA -0.03 0.18 0.91 -0.75 4.56 4.86 2dmlA7 TYR 85 HB2 -0.16 0.04 0.14 -0.04 3.06 3.05 2dmlA7 TYR 85 HB3 -0.03 -0.08 -0.03 -0.04 2.98 2.80 2dmlA7 TYR 85 HD2 0.00 0.13 -0.10 -0.04 7.15 7.15 2dmlA7 TYR 85 HE2 0.04 -0.02 -0.09 -0.04 6.85 6.74 2dmlA7 GLY 86 H 0.00 0.40 0.22 -0.55 8.43 8.50 2dmlA7 GLY 86 HA2 -0.00 0.07 0.28 -0.51 4.01 3.85 2dmlA7 GLY 86 HA3 0.01 0.12 0.69 -0.51 4.01 4.31 2dmlA7 VAL 87 H -0.13 0.20 0.01 -0.55 8.24 7.77 2dmlA7 VAL 87 HA -0.03 -0.06 0.27 -0.75 4.13 3.56 2dmlA7 VAL 87 HB -0.25 -0.10 -0.17 -0.04 2.12 1.57 2dmlA7 VAL 87 HG13 0.08 -0.02 -0.22 -0.04 0.97 0.77 2dmlA7 VAL 87 HG23 -1.05 0.05 0.05 -0.04 0.95 -0.04 2dmlA7 GLN 88 H 0.06 -0.07 0.18 -0.55 8.47 8.09 2dmlA7 GLN 88 HA 0.05 0.20 0.89 -0.75 4.36 4.75 2dmlA7 GLN 88 HB2 -0.01 -0.04 0.08 -0.04 2.15 2.14 2dmlA7 GLN 88 HB3 0.01 0.22 -0.02 -0.04 2.02 2.19 2dmlA7 GLN 88 HG2 0.01 0.00 0.06 -0.04 2.40 2.43 2dmlA7 GLN 88 HG3 -0.01 -0.01 -0.14 -0.04 2.39 2.19 2dmlA7 GLN 88 HE21 -0.01 -0.03 -0.08 -0.04 6.97 6.81 2dmlA7 GLN 88 HE22 -0.01 -0.01 -0.03 -0.04 7.69 7.61 2dmlA7 GLY 89 H 0.04 -0.01 0.11 -0.55 8.43 8.01 2dmlA7 GLY 89 HA2 -0.34 0.13 0.85 -0.51 4.01 4.13 2dmlA7 GLY 89 HA3 -0.08 0.07 0.28 -0.51 4.01 3.77 2dmlA7 PHE 90 H -0.76 0.12 0.04 -0.55 8.34 7.19 2dmlA7 PHE 90 HA -0.02 0.12 0.36 -0.75 4.62 4.34 2dmlA7 PHE 90 HB2 -0.02 -0.11 -0.04 -0.04 3.15 2.94 2dmlA7 PHE 90 HB3 -0.00 0.28 0.22 -0.04 3.06 3.51 2dmlA7 PHE 90 HD2 -0.11 -0.06 -0.32 -0.04 7.28 6.75 2dmlA7 PHE 90 HE2 0.24 0.03 -0.30 -0.04 7.38 7.31 2dmlA7 PHE 90 HZ 0.17 0.11 -0.22 -0.04 7.32 7.34 2dmlA7 PRO 91 HA 0.14 0.12 0.43 -0.51 4.44 4.62 2dmlA7 PRO 91 HB2 -0.08 0.05 -0.09 -0.04 2.28 2.12 2dmlA7 PRO 91 HB3 0.01 -0.06 0.05 -0.04 2.02 1.98 2dmlA7 PRO 91 HG2 -0.06 0.09 0.07 -0.04 2.03 2.08 2dmlA7 PRO 91 HG3 -0.02 0.05 0.01 -0.04 2.03 2.02 2dmlA7 PRO 91 HD2 -0.36 0.18 0.28 -0.04 3.68 3.74 2dmlA7 PRO 91 HD3 -0.11 -0.09 0.10 -0.04 3.65 3.50 2dmlA7 THR 92 H 0.05 0.35 0.15 -0.55 8.28 8.29 2dmlA7 THR 92 HA 0.06 0.25 0.97 -0.75 4.39 4.92 2dmlA7 THR 92 HB 0.16 -0.10 0.16 -0.04 4.32 4.50 2dmlA7 THR 92 HG23 0.06 0.03 -0.15 -0.04 1.22 1.12 2dmlA7 ILE 93 H -0.01 0.25 0.11 -0.55 8.25 8.05 2dmlA7 ILE 93 HA -0.20 0.12 0.92 -0.75 4.18 4.26 2dmlA7 ILE 93 HB -0.31 0.04 0.10 -0.04 1.89 1.68 2dmlA7 ILE 93 HG12 -1.30 0.01 -0.12 -0.04 1.49 0.04 2dmlA7 ILE 93 HG13 -0.46 -0.15 -0.19 -0.04 1.21 0.38 2dmlA7 ILE 93 HG23 -0.27 0.02 -0.21 -0.04 0.93 0.43 2dmlA7 ILE 93 HD13 -0.54 0.02 -0.09 -0.04 0.88 0.23 2dmlA7 LYS 94 H 0.13 0.78 0.38 -0.55 8.42 9.16 2dmlA7 LYS 94 HA 0.19 0.23 1.05 -0.75 4.32 5.03 2dmlA7 LYS 94 HB2 0.44 -0.00 0.09 -0.04 1.87 2.35 2dmlA7 LYS 94 HB3 0.17 0.05 -0.05 -0.04 1.79 1.93 2dmlA7 LYS 94 HG2 0.21 -0.09 -0.44 -0.04 1.46 1.11 2dmlA7 LYS 94 HG3 0.28 -0.03 -0.13 -0.04 1.46 1.54 2dmlA7 LYS 94 HD2 0.07 0.04 -0.20 -0.04 1.69 1.56 2dmlA7 LYS 94 HD3 0.10 0.08 -0.21 -0.04 1.68 1.60 2dmlA7 LYS 94 HE2 0.07 -0.09 -0.18 -0.04 2.99 2.75 2dmlA7 LYS 94 HE3 0.10 0.02 -0.19 -0.04 2.99 2.88 2dmlA7 ILE 95 H 0.12 0.63 0.28 -0.55 8.25 8.74 2dmlA7 ILE 95 HA 0.32 0.20 0.99 -0.75 4.18 4.93 2dmlA7 ILE 95 HB 0.11 -0.03 0.03 -0.04 1.89 1.96 2dmlA7 ILE 95 HG12 0.30 0.02 -0.20 -0.04 1.49 1.57 2dmlA7 ILE 95 HG13 0.35 -0.10 -0.39 -0.04 1.21 1.02 2dmlA7 ILE 95 HG23 0.15 0.01 -0.20 -0.04 0.93 0.84 2dmlA7 ILE 95 HD13 0.14 -0.01 -0.21 -0.04 0.88 0.76 2dmlA7 PHE 96 H 0.43 0.68 0.34 -0.55 8.34 9.24 2dmlA7 PHE 96 HA 0.16 0.13 0.93 -0.75 4.62 5.08 2dmlA7 PHE 96 HB2 0.26 0.03 0.21 -0.04 3.15 3.61 2dmlA7 PHE 96 HB3 0.17 0.10 -0.05 -0.04 3.06 3.24 2dmlA7 PHE 96 HD2 0.18 0.04 -0.16 -0.04 7.28 7.30 2dmlA7 PHE 96 HE2 0.31 0.07 -0.09 -0.04 7.38 7.63 2dmlA7 PHE 96 HZ -0.05 -0.02 -0.10 -0.04 7.32 7.11 2dmlA7 GLY 97 H 0.14 0.14 -0.17 -0.55 8.43 7.99 2dmlA7 GLY 97 HA2 0.16 0.38 0.48 -0.51 4.01 4.52 2dmlA7 GLY 97 HA3 0.11 -0.02 0.27 -0.51 4.01 3.86 2dmlA7 ALA 98 H 0.06 0.13 0.05 -0.55 8.40 8.10 2dmlA7 ALA 98 HA 0.05 0.09 0.40 -0.75 4.34 4.12 2dmlA7 ALA 98 HB3 0.03 0.01 0.12 -0.04 1.41 1.53 2dmlA7 ASN 99 H 0.05 0.11 -0.18 -0.55 8.53 7.95 2dmlA7 ASN 99 HA 0.07 0.21 1.00 -0.75 4.76 5.29 2dmlA7 ASN 99 HB2 0.03 0.04 -0.03 -0.04 2.88 2.87 2dmlA7 ASN 99 HB3 0.02 0.18 0.19 -0.04 2.79 3.15 2dmlA7 ASN 99 HD21 0.04 0.01 0.04 -0.04 7.03 7.08 2dmlA7 ASN 99 HD22 0.05 0.15 0.16 -0.04 7.74 8.05 2dmlA7 LYS 100 H 0.12 0.31 0.09 -0.55 8.42 8.38 2dmlA7 LYS 100 HA 0.40 0.04 0.31 -0.75 4.32 4.31 2dmlA7 LYS 100 HB2 0.14 0.00 0.11 -0.04 1.87 2.08 2dmlA7 LYS 100 HB3 0.22 -0.09 0.03 -0.04 1.79 1.90 2dmlA7 LYS 100 HG2 0.17 0.12 0.00 -0.04 1.46 1.71 2dmlA7 LYS 100 HG3 0.12 0.18 0.05 -0.04 1.46 1.77 2dmlA7 LYS 100 HD2 0.23 -0.18 -0.24 -0.04 1.69 1.45 2dmlA7 LYS 100 HD3 0.42 -0.17 -0.17 -0.04 1.68 1.72 2dmlA7 LYS 100 HE2 0.17 0.33 0.02 -0.04 2.99 3.47 2dmlA7 LYS 100 HE3 0.32 -0.22 -0.16 -0.04 2.99 2.88 2dmlA7 ASN 101 H 0.10 0.01 -0.35 -0.55 8.53 7.74 2dmlA7 ASN 101 HA 0.10 0.10 0.50 -0.75 4.76 4.71 2dmlA7 ASN 101 HB2 0.04 -0.04 0.04 -0.04 2.88 2.88 2dmlA7 ASN 101 HB3 0.01 0.03 -0.00 -0.04 2.79 2.79 2dmlA7 ASN 101 HD21 0.07 -0.10 0.03 -0.04 7.03 6.99 2dmlA7 ASN 101 HD22 0.05 0.03 -0.01 -0.04 7.74 7.77 2dmlA7 LYS 102 H 0.04 0.08 -0.39 -0.55 8.42 7.60 2dmlA7 LYS 102 HA -0.02 0.21 0.85 -0.75 4.32 4.61 2dmlA7 LYS 102 HB2 -0.01 -0.07 0.17 -0.04 1.87 1.92 2dmlA7 LYS 102 HB3 -0.02 0.05 0.08 -0.04 1.79 1.86 2dmlA7 LYS 102 HG2 -0.04 0.16 -0.21 -0.04 1.46 1.33 2dmlA7 LYS 102 HG3 -0.00 -0.17 -0.31 -0.04 1.46 0.94 2dmlA7 LYS 102 HD2 -0.01 0.02 -0.00 -0.04 1.69 1.65 2dmlA7 LYS 102 HD3 -0.02 -0.00 -0.04 -0.04 1.68 1.58 2dmlA7 LYS 102 HE2 0.00 -0.03 -0.00 -0.04 2.99 2.92 2dmlA7 LYS 102 HE3 -0.00 -0.01 -0.00 -0.04 2.99 2.93 2dmlA7 PRO 103 HA -0.34 0.10 0.51 -0.51 4.44 4.20 2dmlA7 PRO 103 HB2 -0.38 -0.07 0.03 -0.04 2.28 1.82 2dmlA7 PRO 103 HB3 -2.01 -0.01 -0.04 -0.04 2.02 -0.08 2dmlA7 PRO 103 HG2 0.09 -0.01 -0.10 -0.04 2.03 1.97 2dmlA7 PRO 103 HG3 0.14 -0.01 -0.06 -0.04 2.03 2.06 2dmlA7 PRO 103 HD2 0.07 0.13 0.13 -0.04 3.68 3.97 2dmlA7 PRO 103 HD3 0.16 0.21 -0.18 -0.04 3.65 3.80 2dmlA7 GLU 104 H -0.11 0.49 0.34 -0.55 8.60 8.78 2dmlA7 GLU 104 HA -0.00 0.21 0.94 -0.75 4.29 4.69 2dmlA7 GLU 104 HB2 0.03 0.04 -0.05 -0.04 2.09 2.06 2dmlA7 GLU 104 HB3 0.01 0.06 0.04 -0.04 1.99 2.05 2dmlA7 GLU 104 HG2 0.01 0.09 0.15 -0.04 2.34 2.56 2dmlA7 GLU 104 HG3 0.04 -0.01 -0.08 -0.04 2.34 2.24 2dmlA7 ASP 105 H 0.03 0.16 0.13 -0.55 8.40 8.18 2dmlA7 ASP 105 HA 0.09 0.08 0.54 -0.75 4.63 4.59 2dmlA7 ASP 105 HB2 0.04 0.03 0.11 -0.04 2.71 2.85 2dmlA7 ASP 105 HB3 0.04 -0.02 0.02 -0.04 2.70 2.70 2dmlA7 TYR 106 H 0.21 0.43 0.29 -0.55 8.29 8.68 2dmlA7 TYR 106 HA 0.07 0.05 0.41 -0.75 4.56 4.33 2dmlA7 TYR 106 HB2 0.10 -0.01 -0.24 -0.04 3.06 2.88 2dmlA7 TYR 106 HB3 0.06 -0.01 0.24 -0.04 2.98 3.23 2dmlA7 TYR 106 HD2 0.11 0.02 -0.13 -0.04 7.15 7.11 2dmlA7 TYR 106 HE2 0.14 0.09 -0.33 -0.04 6.85 6.71 2dmlA7 GLN 107 H -0.15 0.31 0.14 -0.55 8.47 8.22 2dmlA7 GLN 107 HA -0.04 0.16 0.78 -0.75 4.36 4.50 2dmlA7 GLN 107 HB2 -0.07 0.02 0.20 -0.04 2.15 2.26 2dmlA7 GLN 107 HB3 -0.04 -0.02 0.10 -0.04 2.02 2.01 2dmlA7 GLN 107 HG2 0.00 -0.01 -0.10 -0.04 2.40 2.25 2dmlA7 GLN 107 HG3 -0.00 0.09 -0.27 -0.04 2.39 2.16 2dmlA7 GLN 107 HE21 0.01 -0.02 -0.01 -0.04 6.97 6.91 2dmlA7 GLN 107 HE22 0.00 -0.01 0.01 -0.04 7.69 7.66 2dmlA7 GLY 108 H -0.24 0.39 -0.16 -0.55 8.43 7.88 2dmlA7 GLY 108 HA2 -0.10 0.12 0.50 -0.51 4.01 4.02 2dmlA7 GLY 108 HA3 -0.34 0.04 0.18 -0.51 4.01 3.38 2dmlA7 GLY 109 H 0.03 0.14 0.08 -0.55 8.43 8.14 2dmlA7 GLY 109 HA2 0.11 0.07 0.40 -0.51 4.01 4.08 2dmlA7 GLY 109 HA3 0.10 -0.01 0.34 -0.51 4.01 3.93 2dmlA7 ARG 110 H 0.14 0.18 0.13 -0.55 8.46 8.35 2dmlA7 ARG 110 HA 0.20 0.18 0.59 -0.75 4.34 4.56 2dmlA7 ARG 110 HB2 0.09 0.00 0.18 -0.04 1.90 2.14 2dmlA7 ARG 110 HB3 0.07 -0.03 0.22 -0.04 1.80 2.02 2dmlA7 ARG 110 HG2 -0.03 -0.04 -0.01 -0.04 1.67 1.55 2dmlA7 ARG 110 HG3 0.19 0.15 -0.04 -0.04 1.67 1.93 2dmlA7 ARG 110 HD2 0.04 -0.01 0.05 -0.04 3.22 3.26 2dmlA7 ARG 110 HD3 -0.01 -0.06 0.01 -0.04 3.22 3.12 2dmlA7 THR 111 H 0.17 0.34 -0.52 -0.55 8.28 7.72 2dmlA7 THR 111 HA 0.10 0.24 0.93 -0.75 4.39 4.91 2dmlA7 THR 111 HB 0.06 -0.02 0.06 -0.04 4.32 4.37 2dmlA7 THR 111 HG23 0.06 0.04 -0.12 -0.04 1.22 1.16 2dmlA7 GLY 112 H 0.07 0.17 0.22 -0.55 8.43 8.34 2dmlA7 GLY 112 HA2 0.01 0.16 0.44 -0.51 4.01 4.12 2dmlA7 GLY 112 HA3 0.01 0.04 0.39 -0.51 4.01 3.95 2dmlA7 GLU 113 H 0.04 -0.07 -0.68 -0.55 8.60 7.34 2dmlA7 GLU 113 HA 0.01 0.18 0.58 -0.75 4.29 4.31 2dmlA7 GLU 113 HB2 0.03 -0.03 0.02 -0.04 2.09 2.07 2dmlA7 GLU 113 HB3 0.01 0.09 0.02 -0.04 1.99 2.07 2dmlA7 GLU 113 HG2 0.01 -0.02 -0.07 -0.04 2.34 2.23 2dmlA7 GLU 113 HG3 0.03 -0.07 0.00 -0.04 2.34 2.26 2dmlA7 ALA 114 H 0.07 -0.01 0.01 -0.55 8.40 7.92 2dmlA7 ALA 114 HA 0.06 0.07 0.40 -0.75 4.34 4.12 2dmlA7 ALA 114 HB3 0.11 -0.01 0.12 -0.04 1.41 1.59 2dmlA7 ILE 115 H 0.15 0.57 -0.11 -0.55 8.25 8.31 2dmlA7 ILE 115 HA 0.38 0.03 0.29 -0.75 4.18 4.13 2dmlA7 ILE 115 HB -0.00 0.04 -0.04 -0.04 1.89 1.86 2dmlA7 ILE 115 HG12 0.36 0.01 -0.10 -0.04 1.49 1.71 2dmlA7 ILE 115 HG13 0.26 0.00 -0.02 -0.04 1.21 1.41 2dmlA7 ILE 115 HG23 -0.11 0.00 -0.15 -0.04 0.93 0.63 2dmlA7 ILE 115 HD13 0.26 -0.02 -0.47 -0.04 0.88 0.61 2dmlA7 VAL 116 H 0.02 0.28 -0.39 -0.55 8.24 7.60 2dmlA7 VAL 116 HA -0.04 0.02 0.37 -0.75 4.13 3.72 2dmlA7 VAL 116 HB -0.01 0.23 0.19 -0.04 2.12 2.49 2dmlA7 VAL 116 HG13 -0.03 -0.01 -0.10 -0.04 0.97 0.79 2dmlA7 VAL 116 HG23 -0.06 -0.00 0.16 -0.04 0.95 1.01 2dmlA7 ASP 117 H 0.03 0.39 -0.31 -0.55 8.40 7.97 2dmlA7 ASP 117 HA 0.01 0.05 0.52 -0.75 4.63 4.45 2dmlA7 ASP 117 HB2 0.02 0.01 0.13 -0.04 2.71 2.83 2dmlA7 ASP 117 HB3 0.02 0.04 0.08 -0.04 2.70 2.81 2dmlA7 ALA 118 H 0.08 0.48 -0.06 -0.55 8.40 8.34 2dmlA7 ALA 118 HA 0.01 0.03 0.39 -0.75 4.34 4.02 2dmlA7 ALA 118 HB3 0.11 0.00 -0.03 -0.04 1.41 1.46 2dmlA7 ALA 119 H 0.09 0.74 -0.05 -0.55 8.40 8.63 2dmlA7 ALA 119 HA 0.08 0.02 0.26 -0.75 4.34 3.94 2dmlA7 ALA 119 HB3 -0.02 0.03 -0.02 -0.04 1.41 1.36 2dmlA7 LEU 120 H 0.01 0.38 -0.31 -0.55 8.37 7.91 2dmlA7 LEU 120 HA -0.01 0.05 0.39 -0.75 4.35 4.03 2dmlA7 LEU 120 HB2 -0.00 0.05 0.20 -0.04 1.64 1.84 2dmlA7 LEU 120 HB3 -0.01 -0.03 0.01 -0.04 1.64 1.57 2dmlA7 LEU 120 HG -0.02 0.04 0.11 -0.04 1.64 1.72 2dmlA7 LEU 120 HD13 -0.02 -0.03 -0.02 -0.04 0.93 0.82 2dmlA7 LEU 120 HD23 -0.03 -0.01 0.00 -0.04 0.89 0.81 2dmlA7 SER 121 H 0.01 0.60 -0.02 -0.55 8.46 8.50 2dmlA7 SER 121 HA 0.00 -0.01 0.35 -0.75 4.49 4.07 2dmlA7 SER 121 HB2 0.00 0.17 0.18 -0.04 3.95 4.26 2dmlA7 SER 121 HB3 0.00 0.03 0.06 -0.04 3.93 3.98 2dmlA7 ALA 122 H 0.02 0.53 -0.40 -0.55 8.40 8.01 2dmlA7 ALA 122 HA 0.02 0.01 0.41 -0.75 4.34 4.03 2dmlA7 ALA 122 HB3 0.05 0.05 -0.04 -0.04 1.41 1.43 2dmlA7 LEU 123 H 0.02 0.44 -0.21 -0.55 8.37 8.07 2dmlA7 LEU 123 HA 0.02 -0.01 0.31 -0.75 4.35 3.91 2dmlA7 LEU 123 HB2 -0.00 0.10 0.16 -0.04 1.64 1.85 2dmlA7 LEU 123 HB3 -0.00 0.03 0.17 -0.04 1.64 1.80 2dmlA7 LEU 123 HG -0.02 -0.05 -0.02 -0.04 1.64 1.51 2dmlA7 LEU 123 HD13 -0.00 0.00 -0.23 -0.04 0.93 0.66 2dmlA7 LEU 123 HD23 -0.02 0.02 0.02 -0.04 0.89 0.88 2dmlA7 ARG 124 H 0.01 0.42 -0.18 -0.55 8.46 8.16 2dmlA7 ARG 124 HA 0.01 0.09 0.51 -0.75 4.34 4.19 2dmlA7 ARG 124 HB2 0.00 -0.04 0.03 -0.04 1.90 1.85 2dmlA7 ARG 124 HB3 0.00 -0.06 0.05 -0.04 1.80 1.75 2dmlA7 ARG 124 HG2 0.00 0.06 0.04 -0.04 1.67 1.73 2dmlA7 ARG 124 HG3 0.01 0.18 0.04 -0.04 1.67 1.85 2dmlA7 ARG 124 HD2 0.00 -0.05 0.00 -0.04 3.22 3.13 2dmlA7 ARG 124 HD3 0.00 -0.02 -0.04 -0.04 3.22 3.12 2dmlA7 SER 125 H 0.01 0.27 -0.26 -0.55 8.46 7.94 2dmlA7 SER 125 HA 0.01 -0.02 0.43 -0.75 4.49 4.15 2dmlA7 SER 125 HB2 0.01 -0.12 0.11 -0.04 3.95 3.91 2dmlA7 SER 125 HB3 0.01 0.24 0.18 -0.04 3.93 4.33 2dmlA7 GLY 126 H 0.02 0.30 -0.65 -0.55 8.43 7.55 2dmlA7 GLY 126 HA2 0.03 0.07 0.80 -0.51 4.01 4.40 2dmlA7 GLY 126 HA3 0.04 -0.05 0.24 -0.51 4.01 3.73 2dmlA7 PRO 127 HA 0.02 -0.03 0.46 -0.51 4.44 4.38 2dmlA7 PRO 127 HB2 0.04 0.12 0.02 -0.04 2.28 2.41 2dmlA7 PRO 127 HB3 0.03 -0.05 0.10 -0.04 2.02 2.06 2dmlA7 PRO 127 HG2 0.05 0.10 -0.04 -0.04 2.03 2.11 2dmlA7 PRO 127 HG3 0.05 0.09 -0.00 -0.04 2.03 2.13 2dmlA7 PRO 127 HD2 0.05 -0.00 0.05 -0.04 3.68 3.73 2dmlA7 PRO 127 HD3 0.04 0.04 0.15 -0.04 3.65 3.84 2dmlA7 SER 128 H 0.02 0.06 0.21 -0.55 8.46 8.20 2dmlA7 SER 128 HA 0.01 0.06 0.34 -0.75 4.49 4.14 2dmlA7 SER 128 HB2 0.01 -0.02 0.07 -0.04 3.95 3.97 2dmlA7 SER 128 HB3 0.01 0.01 0.16 -0.04 3.93 4.07 2dmlA7 SER 129 H 0.01 0.03 0.17 -0.55 8.46 8.11 2dmlA7 SER 129 HA 0.02 0.17 0.47 -0.75 4.49 4.39 2dmlA7 SER 129 HB2 -0.01 -0.02 0.20 -0.04 3.95 4.08 2dmlA7 SER 129 HB3 -0.00 -0.02 0.14 -0.04 3.93 4.00 2dmlA7 GLY 130 H 0.02 0.27 0.18 -0.55 8.43 8.35 2dmlA7 GLY 130 HA2 0.01 0.13 0.38 -0.51 4.01 4.02 2dmlA7 GLY 130 HA3 0.02 0.03 0.24 -0.51 4.01 3.78