============================================================================= 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 4.283 7.009 -5.139 -99.200 -91.000 PHE 27 1.000 -6.530 -2.405 -2.809 -99.200 -91.000 TRP 38 1.040 -0.710 -7.028 -6.206 -99.200 -91.000 TRP6 38 1.020 -0.581 -4.899 -7.214 -99.200 -91.000 PHE 42 1.000 -4.156 2.205 1.908 -99.200 -91.000 TYR 43 0.840 0.555 9.136 -2.492 -99.200 -91.000 TRP 46 1.040 -3.586 15.367 2.611 -99.200 -91.000 TRP6 46 1.020 -2.726 15.168 4.799 -99.200 -91.000 HIS 49 0.900 4.024 12.381 7.601 -99.200 -91.000 TRP 57 1.040 5.158 2.406 -2.241 -99.200 -91.000 TRP6 57 1.020 5.534 0.790 -0.565 -99.200 -91.000 HIS 78 0.900 -7.506 6.034 -5.078 -99.200 -91.000 TYR 85 0.840 -7.775 -2.704 2.675 -99.200 -91.000 PHE 90 1.000 -3.409 9.351 5.476 -99.200 -91.000 PHE 96 1.000 -3.594 -5.643 0.330 -99.200 -91.000 TYR 106 0.840 7.130 -2.392 5.115 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dmlA5 GLY 1 HA2 0.00 0.00 0.17 -0.51 4.01 3.68 2dmlA5 GLY 1 HA3 0.00 -0.08 0.14 -0.51 4.01 3.57 2dmlA5 SER 2 H 0.01 0.14 0.08 -0.55 8.46 8.14 2dmlA5 SER 2 HA 0.01 0.01 0.31 -0.75 4.49 4.07 2dmlA5 SER 2 HB2 0.01 -0.01 -0.21 -0.04 3.95 3.69 2dmlA5 SER 2 HB3 0.01 0.16 0.19 -0.04 3.93 4.24 2dmlA5 SER 3 H 0.01 -0.01 -0.13 -0.55 8.46 7.78 2dmlA5 SER 3 HA 0.01 0.13 0.29 -0.75 4.49 4.17 2dmlA5 SER 3 HB2 0.01 -0.04 0.02 -0.04 3.95 3.90 2dmlA5 SER 3 HB3 0.01 0.04 -0.01 -0.04 3.93 3.93 2dmlA5 GLY 4 H 0.02 0.15 0.10 -0.55 8.43 8.15 2dmlA5 GLY 4 HA2 0.03 -0.05 0.30 -0.51 4.01 3.78 2dmlA5 GLY 4 HA3 0.03 0.16 0.93 -0.51 4.01 4.62 2dmlA5 SER 5 H 0.03 0.29 0.12 -0.55 8.46 8.35 2dmlA5 SER 5 HA 0.02 0.11 0.37 -0.75 4.49 4.23 2dmlA5 SER 5 HB2 0.02 -0.01 0.10 -0.04 3.95 4.02 2dmlA5 SER 5 HB3 0.03 0.13 -0.30 -0.04 3.93 3.75 2dmlA5 SER 6 H 0.02 0.15 0.08 -0.55 8.46 8.16 2dmlA5 SER 6 HA 0.02 0.03 0.48 -0.75 4.49 4.26 2dmlA5 SER 6 HB2 0.01 -0.02 0.16 -0.04 3.95 4.07 2dmlA5 SER 6 HB3 0.01 0.03 0.24 -0.04 3.93 4.18 2dmlA5 GLY 7 H 0.02 0.24 0.32 -0.55 8.43 8.47 2dmlA5 GLY 7 HA2 0.03 -0.10 0.45 -0.51 4.01 3.87 2dmlA5 GLY 7 HA3 0.02 0.12 0.41 -0.51 4.01 4.05 2dmlA5 ALA 8 H 0.04 0.05 0.14 -0.55 8.40 8.08 2dmlA5 ALA 8 HA 0.04 0.04 0.42 -0.75 4.34 4.09 2dmlA5 ALA 8 HB3 0.06 0.00 0.11 -0.04 1.41 1.53 2dmlA5 VAL 9 H 0.04 -0.09 0.21 -0.55 8.24 7.84 2dmlA5 VAL 9 HA 0.03 0.30 0.89 -0.75 4.13 4.60 2dmlA5 VAL 9 HB 0.03 0.09 -0.01 -0.04 2.12 2.19 2dmlA5 VAL 9 HG13 0.03 -0.04 -0.01 -0.04 0.97 0.91 2dmlA5 VAL 9 HG23 0.03 0.01 0.04 -0.04 0.95 0.98 2dmlA5 SER 10 H 0.04 -0.27 0.19 -0.55 8.46 7.87 2dmlA5 SER 10 HA 0.06 0.33 0.87 -0.75 4.49 4.99 2dmlA5 SER 10 HB2 0.05 0.02 -0.08 -0.04 3.95 3.91 2dmlA5 SER 10 HB3 0.05 -0.09 -0.01 -0.04 3.93 3.84 2dmlA5 GLY 11 H 0.06 -0.20 0.12 -0.55 8.43 7.87 2dmlA5 GLY 11 HA2 0.20 -0.10 0.38 -0.51 4.01 3.98 2dmlA5 GLY 11 HA3 0.13 0.04 0.31 -0.51 4.01 3.98 2dmlA5 LEU 12 H 0.26 -0.03 0.21 -0.55 8.37 8.28 2dmlA5 LEU 12 HA -0.04 0.14 0.36 -0.75 4.35 4.07 2dmlA5 LEU 12 HB2 -0.51 -0.18 0.11 -0.04 1.64 1.02 2dmlA5 LEU 12 HB3 -0.32 0.05 0.04 -0.04 1.64 1.36 2dmlA5 LEU 12 HG 0.16 -0.06 0.12 -0.04 1.64 1.81 2dmlA5 LEU 12 HD13 -0.37 -0.03 -0.14 -0.04 0.93 0.34 2dmlA5 LEU 12 HD23 -0.03 0.07 0.08 -0.04 0.89 0.97 2dmlA5 TYR 13 H 0.18 -0.08 -0.09 -0.55 8.29 7.75 2dmlA5 TYR 13 HA -0.02 0.06 0.30 -0.75 4.56 4.14 2dmlA5 TYR 13 HB2 0.08 -0.04 -0.15 -0.04 3.06 2.92 2dmlA5 TYR 13 HB3 0.04 0.05 -0.06 -0.04 2.98 2.98 2dmlA5 TYR 13 HD2 -0.04 -0.05 -0.02 -0.04 7.15 7.00 2dmlA5 TYR 13 HE2 -0.38 -0.03 -0.03 -0.04 6.85 6.37 2dmlA5 SER 14 H 0.15 0.14 0.09 -0.55 8.46 8.29 2dmlA5 SER 14 HA 0.08 0.19 0.92 -0.75 4.49 4.92 2dmlA5 SER 14 HB2 0.03 0.17 -0.05 -0.04 3.95 4.06 2dmlA5 SER 14 HB3 0.04 -0.08 0.14 -0.04 3.93 3.99 2dmlA5 SER 15 H 0.06 0.16 0.10 -0.55 8.46 8.24 2dmlA5 SER 15 HA 0.05 0.11 0.29 -0.75 4.49 4.18 2dmlA5 SER 15 HB2 0.03 -0.05 0.10 -0.04 3.95 3.99 2dmlA5 SER 15 HB3 0.03 0.10 0.04 -0.04 3.93 4.06 2dmlA5 SER 16 H 0.03 -0.11 -0.51 -0.55 8.46 7.32 2dmlA5 SER 16 HA 0.01 0.05 0.36 -0.75 4.49 4.16 2dmlA5 SER 16 HB2 0.01 0.03 -0.01 -0.04 3.95 3.93 2dmlA5 SER 16 HB3 0.01 -0.03 0.07 -0.04 3.93 3.93 2dmlA5 ASP 17 H 0.03 0.18 -0.11 -0.55 8.40 7.95 2dmlA5 ASP 17 HA 0.01 -0.01 0.31 -0.75 4.63 4.18 2dmlA5 ASP 17 HB2 0.07 0.00 0.04 -0.04 2.71 2.78 2dmlA5 ASP 17 HB3 0.04 -0.12 0.18 -0.04 2.70 2.76 2dmlA5 ASP 18 H -0.02 -0.02 0.12 -0.55 8.40 7.94 2dmlA5 ASP 18 HA -0.05 0.22 0.56 -0.75 4.63 4.61 2dmlA5 ASP 18 HB2 -0.09 -0.13 -0.27 -0.04 2.71 2.18 2dmlA5 ASP 18 HB3 -0.11 0.21 -0.08 -0.04 2.70 2.68 2dmlA5 VAL 19 H -0.01 -0.16 -0.13 -0.55 8.24 7.38 2dmlA5 VAL 19 HA -0.13 0.34 0.50 -0.75 4.13 4.09 2dmlA5 VAL 19 HB 0.05 -0.13 -0.07 -0.04 2.12 1.92 2dmlA5 VAL 19 HG13 -0.15 0.02 -0.35 -0.04 0.97 0.46 2dmlA5 VAL 19 HG23 -0.03 -0.02 -0.04 -0.04 0.95 0.83 2dmlA5 ILE 20 H -0.05 0.45 0.22 -0.55 8.25 8.33 2dmlA5 ILE 20 HA 0.03 0.18 0.62 -0.75 4.18 4.25 2dmlA5 ILE 20 HB 0.22 -0.09 -0.03 -0.04 1.89 1.95 2dmlA5 ILE 20 HG12 0.03 0.03 -0.07 -0.04 1.49 1.44 2dmlA5 ILE 20 HG13 -0.07 0.19 -0.06 -0.04 1.21 1.24 2dmlA5 ILE 20 HG23 0.18 -0.02 -0.32 -0.04 0.93 0.73 2dmlA5 ILE 20 HD13 -0.05 -0.01 -0.08 -0.04 0.88 0.70 2dmlA5 GLU 21 H 0.04 0.25 0.06 -0.55 8.60 8.40 2dmlA5 GLU 21 HA 0.04 0.06 0.41 -0.75 4.29 4.06 2dmlA5 GLU 21 HB2 0.06 0.02 0.06 -0.04 2.09 2.19 2dmlA5 GLU 21 HB3 0.05 0.01 0.15 -0.04 1.99 2.15 2dmlA5 GLU 21 HG2 0.09 -0.02 -0.13 -0.04 2.34 2.23 2dmlA5 GLU 21 HG3 0.10 0.02 -0.03 -0.04 2.34 2.39 2dmlA5 LEU 22 H -0.00 0.26 0.37 -0.55 8.37 8.46 2dmlA5 LEU 22 HA -0.12 0.07 0.53 -0.75 4.35 4.08 2dmlA5 LEU 22 HB2 -0.12 -0.07 -0.05 -0.04 1.64 1.36 2dmlA5 LEU 22 HB3 -0.23 -0.02 -0.08 -0.04 1.64 1.27 2dmlA5 LEU 22 HG -0.01 0.12 0.00 -0.04 1.64 1.71 2dmlA5 LEU 22 HD13 -0.46 0.01 -0.09 -0.04 0.93 0.35 2dmlA5 LEU 22 HD23 -0.69 0.02 -0.15 -0.04 0.89 0.03 2dmlA5 THR 23 H -0.11 0.12 0.23 -0.55 8.28 7.97 2dmlA5 THR 23 HA -0.69 0.25 0.88 -0.75 4.39 4.07 2dmlA5 THR 23 HB -0.13 0.08 0.10 -0.04 4.32 4.33 2dmlA5 THR 23 HG23 0.02 0.05 -0.38 -0.04 1.22 0.86 2dmlA5 PRO 24 HA -0.10 0.12 0.39 -0.51 4.44 4.34 2dmlA5 PRO 24 HB2 -0.05 0.12 0.16 -0.04 2.28 2.47 2dmlA5 PRO 24 HB3 -0.10 -0.01 0.12 -0.04 2.02 2.00 2dmlA5 PRO 24 HG2 -0.05 0.10 -0.01 -0.04 2.03 2.03 2dmlA5 PRO 24 HG3 0.00 0.03 0.08 -0.04 2.03 2.10 2dmlA5 PRO 24 HD2 -0.42 0.14 0.20 -0.04 3.68 3.56 2dmlA5 PRO 24 HD3 -1.34 0.11 0.20 -0.04 3.65 2.57 2dmlA5 SER 25 H -0.08 -0.13 -1.13 -0.55 8.46 6.58 2dmlA5 SER 25 HA -0.02 0.30 0.90 -0.75 4.49 4.91 2dmlA5 SER 25 HB2 -0.03 -0.08 -0.05 -0.04 3.95 3.76 2dmlA5 SER 25 HB3 -0.02 0.07 -0.02 -0.04 3.93 3.92 2dmlA5 ASN 26 H -0.05 0.01 0.14 -0.55 8.53 8.09 2dmlA5 ASN 26 HA -0.05 0.27 0.93 -0.75 4.76 5.15 2dmlA5 ASN 26 HB2 -0.10 0.06 -0.05 -0.04 2.88 2.75 2dmlA5 ASN 26 HB3 -0.05 0.13 -0.03 -0.04 2.79 2.80 2dmlA5 ASN 26 HD21 -0.12 0.06 -0.09 -0.04 7.03 6.84 2dmlA5 ASN 26 HD22 -0.06 0.13 0.12 -0.04 7.74 7.89 2dmlA5 PHE 27 H 0.01 0.46 0.33 -0.55 8.34 8.58 2dmlA5 PHE 27 HA -0.35 0.02 0.34 -0.75 4.62 3.88 2dmlA5 PHE 27 HB2 -0.21 0.10 0.01 -0.04 3.15 3.01 2dmlA5 PHE 27 HB3 -0.13 0.03 -0.04 -0.04 3.06 2.88 2dmlA5 PHE 27 HD2 -0.20 -0.05 -0.30 -0.04 7.28 6.69 2dmlA5 PHE 27 HE2 -0.21 0.05 -0.11 -0.04 7.38 7.07 2dmlA5 PHE 27 HZ -0.40 0.07 -0.12 -0.04 7.32 6.84 2dmlA5 ASN 28 H 0.03 0.01 -0.84 -0.55 8.53 7.18 2dmlA5 ASN 28 HA 0.04 0.08 0.65 -0.75 4.76 4.77 2dmlA5 ASN 28 HB2 0.05 0.02 -0.06 -0.04 2.88 2.84 2dmlA5 ASN 28 HB3 -0.00 0.03 -0.06 -0.04 2.79 2.71 2dmlA5 ASN 28 HD21 -0.01 0.02 -0.48 -0.04 7.03 6.51 2dmlA5 ASN 28 HD22 0.00 0.06 -0.18 -0.04 7.74 7.58 2dmlA5 ARG 29 H -0.07 0.03 -0.03 -0.55 8.46 7.84 2dmlA5 ARG 29 HA -0.06 0.13 0.45 -0.75 4.34 4.11 2dmlA5 ARG 29 HB2 -0.05 -0.07 0.17 -0.04 1.90 1.91 2dmlA5 ARG 29 HB3 -0.04 0.05 0.09 -0.04 1.80 1.86 2dmlA5 ARG 29 HG2 -0.02 0.01 0.05 -0.04 1.67 1.67 2dmlA5 ARG 29 HG3 -0.02 0.05 0.03 -0.04 1.67 1.69 2dmlA5 ARG 29 HD2 -0.02 -0.04 -0.13 -0.04 3.22 3.00 2dmlA5 ARG 29 HD3 -0.03 -0.02 0.05 -0.04 3.22 3.18 2dmlA5 GLU 30 H -0.28 0.19 -0.64 -0.55 8.60 7.32 2dmlA5 GLU 30 HA -0.17 0.24 0.75 -0.75 4.29 4.35 2dmlA5 GLU 30 HB2 -0.52 -0.10 -0.22 -0.04 2.09 1.22 2dmlA5 GLU 30 HB3 -0.93 0.02 -0.20 -0.04 1.99 0.83 2dmlA5 GLU 30 HG2 -0.12 0.00 -0.26 -0.04 2.34 1.93 2dmlA5 GLU 30 HG3 -0.16 -0.11 -0.19 -0.04 2.34 1.84 2dmlA5 VAL 31 H -0.81 0.22 -0.10 -0.55 8.24 7.00 2dmlA5 VAL 31 HA -2.01 0.24 0.72 -0.75 4.13 2.33 2dmlA5 VAL 31 HB -1.04 0.09 0.23 -0.04 2.12 1.37 2dmlA5 VAL 31 HG13 -0.71 0.02 -0.12 -0.04 0.97 0.11 2dmlA5 VAL 31 HG23 -1.97 -0.06 -0.12 -0.04 0.95 -1.24 2dmlA5 ILE 32 H -0.25 0.24 0.28 -0.55 8.25 7.97 2dmlA5 ILE 32 HA 0.05 0.04 0.35 -0.75 4.18 3.87 2dmlA5 ILE 32 HB 0.00 0.06 0.20 -0.04 1.89 2.11 2dmlA5 ILE 32 HG12 0.18 0.03 0.13 -0.04 1.49 1.78 2dmlA5 ILE 32 HG13 0.15 -0.07 -0.01 -0.04 1.21 1.24 2dmlA5 ILE 32 HG23 0.05 -0.01 -0.06 -0.04 0.93 0.87 2dmlA5 ILE 32 HD13 0.30 -0.02 -0.03 -0.04 0.88 1.09 2dmlA5 GLN 33 H -0.14 0.21 -0.62 -0.55 8.47 7.38 2dmlA5 GLN 33 HA -0.00 0.10 0.63 -0.75 4.36 4.33 2dmlA5 GLN 33 HB2 -0.06 -0.05 -0.05 -0.04 2.15 1.95 2dmlA5 GLN 33 HB3 -0.01 -0.03 0.14 -0.04 2.02 2.08 2dmlA5 GLN 33 HG2 -0.03 -0.01 -0.32 -0.04 2.40 2.00 2dmlA5 GLN 33 HG3 -0.02 -0.06 -0.04 -0.04 2.39 2.23 2dmlA5 GLN 33 HE21 0.01 -0.01 -0.06 -0.04 6.97 6.87 2dmlA5 GLN 33 HE22 0.00 -0.03 -0.02 -0.04 7.69 7.60 2dmlA5 SER 34 H -0.01 0.55 -0.72 -0.55 8.46 7.74 2dmlA5 SER 34 HA 0.12 0.03 0.87 -0.75 4.49 4.75 2dmlA5 SER 34 HB2 0.29 0.22 -0.12 -0.04 3.95 4.30 2dmlA5 SER 34 HB3 0.29 0.08 0.16 -0.04 3.93 4.41 2dmlA5 ASP 35 H 0.08 0.12 0.04 -0.55 8.40 8.09 2dmlA5 ASP 35 HA 0.08 0.07 0.37 -0.75 4.63 4.39 2dmlA5 ASP 35 HB2 0.04 0.00 0.08 -0.04 2.71 2.80 2dmlA5 ASP 35 HB3 0.05 -0.03 0.11 -0.04 2.70 2.79 2dmlA5 GLY 36 H 0.10 -0.09 -0.36 -0.55 8.43 7.53 2dmlA5 GLY 36 HA2 0.04 0.07 0.44 -0.51 4.01 4.06 2dmlA5 GLY 36 HA3 0.02 0.01 0.31 -0.51 4.01 3.84 2dmlA5 LEU 37 H -0.02 0.09 0.21 -0.55 8.37 8.11 2dmlA5 LEU 37 HA 0.14 0.30 0.72 -0.75 4.35 4.76 2dmlA5 LEU 37 HB2 0.00 0.02 0.15 -0.04 1.64 1.77 2dmlA5 LEU 37 HB3 -0.05 -0.11 0.04 -0.04 1.64 1.48 2dmlA5 LEU 37 HG 0.09 0.00 0.04 -0.04 1.64 1.73 2dmlA5 LEU 37 HD13 0.07 -0.01 -0.17 -0.04 0.93 0.78 2dmlA5 LEU 37 HD23 -0.01 -0.06 -0.07 -0.04 0.89 0.71 2dmlA5 TRP 38 H 0.29 0.64 0.35 -0.55 7.97 8.70 2dmlA5 TRP 38 HA -0.07 0.27 0.94 -0.75 4.62 5.00 2dmlA5 TRP 38 HB2 -0.03 0.07 0.02 -0.04 3.23 3.25 2dmlA5 TRP 38 HB3 -0.28 -0.15 -0.08 -0.04 3.23 2.68 2dmlA5 TRP 38 HD1 -0.06 0.23 -0.25 -0.04 7.22 7.11 2dmlA5 TRP 38 HE1 -0.09 0.03 0.03 -0.04 10.20 10.13 2dmlA5 TRP 38 HE3 -0.28 -0.11 -0.13 -0.04 7.59 7.03 2dmlA5 TRP 38 HZ2 -0.12 0.05 -0.08 -0.04 7.44 7.25 2dmlA5 TRP 38 HZ3 -0.21 -0.15 -0.18 -0.04 7.13 6.55 2dmlA5 TRP 38 HH2 -0.15 -0.05 -0.18 -0.04 7.19 6.77 2dmlA5 LEU 39 H -0.02 0.77 0.13 -0.55 8.37 8.71 2dmlA5 LEU 39 HA 0.28 0.24 1.06 -0.75 4.35 5.17 2dmlA5 LEU 39 HB2 -0.14 0.06 -0.02 -0.04 1.64 1.50 2dmlA5 LEU 39 HB3 0.22 -0.06 -0.03 -0.04 1.64 1.73 2dmlA5 LEU 39 HG -0.01 0.02 -0.25 -0.04 1.64 1.36 2dmlA5 LEU 39 HD13 -0.25 -0.01 -0.12 -0.04 0.93 0.51 2dmlA5 LEU 39 HD23 0.06 -0.01 -0.13 -0.04 0.89 0.76 2dmlA5 VAL 40 H 0.34 0.56 0.17 -0.55 8.24 8.77 2dmlA5 VAL 40 HA 0.13 0.05 0.74 -0.75 4.13 4.30 2dmlA5 VAL 40 HB 0.10 0.07 0.02 -0.04 2.12 2.27 2dmlA5 VAL 40 HG13 -0.42 -0.04 -0.17 -0.04 0.97 0.29 2dmlA5 VAL 40 HG23 -0.59 0.02 -0.20 -0.04 0.95 0.14 2dmlA5 GLU 41 H -0.08 0.19 0.06 -0.55 8.60 8.22 2dmlA5 GLU 41 HA -0.24 0.22 1.03 -0.75 4.29 4.54 2dmlA5 GLU 41 HB2 -1.84 0.05 -0.11 -0.04 2.09 0.16 2dmlA5 GLU 41 HB3 -1.23 0.05 0.07 -0.04 1.99 0.84 2dmlA5 GLU 41 HG2 -0.37 -0.02 -0.31 -0.04 2.34 1.60 2dmlA5 GLU 41 HG3 -0.94 0.03 -0.16 -0.04 2.34 1.24 2dmlA5 PHE 42 H 0.07 0.81 0.20 -0.55 8.34 8.87 2dmlA5 PHE 42 HA -0.23 0.40 1.05 -0.75 4.62 5.09 2dmlA5 PHE 42 HB2 -0.15 0.06 0.27 -0.04 3.15 3.29 2dmlA5 PHE 42 HB3 -0.38 -0.08 0.07 -0.04 3.06 2.63 2dmlA5 PHE 42 HD2 -0.11 0.14 -0.04 -0.04 7.28 7.22 2dmlA5 PHE 42 HE2 -0.09 -0.02 -0.30 -0.04 7.38 6.93 2dmlA5 PHE 42 HZ -0.47 0.08 -0.23 -0.04 7.32 6.66 2dmlA5 TYR 43 H -0.30 0.39 0.20 -0.55 8.29 8.03 2dmlA5 TYR 43 HA -0.10 0.16 0.87 -0.75 4.56 4.74 2dmlA5 TYR 43 HB2 -0.05 -0.04 0.03 -0.04 3.06 2.96 2dmlA5 TYR 43 HB3 -0.08 0.07 -0.12 -0.04 2.98 2.82 2dmlA5 TYR 43 HD2 -0.07 0.02 -0.33 -0.04 7.15 6.73 2dmlA5 TYR 43 HE2 0.04 0.06 -0.16 -0.04 6.85 6.75 2dmlA5 ALA 44 H 0.10 0.19 0.08 -0.55 8.40 8.22 2dmlA5 ALA 44 HA -0.36 0.14 0.90 -0.75 4.34 4.27 2dmlA5 ALA 44 HB3 -1.10 0.03 0.02 -0.04 1.41 0.31 2dmlA5 PRO 45 HA 0.08 0.12 0.42 -0.51 4.44 4.55 2dmlA5 PRO 45 HB2 0.12 0.15 0.13 -0.04 2.28 2.64 2dmlA5 PRO 45 HB3 0.20 0.07 0.13 -0.04 2.02 2.38 2dmlA5 PRO 45 HG2 0.15 0.11 -0.03 -0.04 2.03 2.22 2dmlA5 PRO 45 HG3 0.06 -0.01 -0.01 -0.04 2.03 2.03 2dmlA5 PRO 45 HD2 -0.11 0.07 0.21 -0.04 3.68 3.81 2dmlA5 PRO 45 HD3 -0.16 0.07 0.07 -0.04 3.65 3.59 2dmlA5 TRP 46 H -0.54 -0.21 -0.84 -0.55 7.97 5.84 2dmlA5 TRP 46 HA 0.04 0.29 0.91 -0.75 4.62 5.11 2dmlA5 TRP 46 HB2 0.04 0.05 0.06 -0.04 3.23 3.34 2dmlA5 TRP 46 HB3 0.05 0.03 -0.06 -0.04 3.23 3.20 2dmlA5 TRP 46 HD1 0.06 0.01 -0.04 -0.04 7.22 7.21 2dmlA5 TRP 46 HE1 0.20 0.01 -0.03 -0.04 10.20 10.35 2dmlA5 TRP 46 HE3 0.02 0.06 -0.77 -0.04 7.59 6.86 2dmlA5 TRP 46 HZ2 0.22 0.05 -0.06 -0.04 7.44 7.60 2dmlA5 TRP 46 HZ3 -0.02 -0.01 -0.03 -0.04 7.13 7.02 2dmlA5 TRP 46 HH2 -0.10 0.05 -0.01 -0.04 7.19 7.09 2dmlA5 CYS 47 H -0.68 0.02 -0.06 -0.55 8.50 7.23 2dmlA5 CYS 47 HA 0.11 0.22 0.65 -0.75 4.58 4.81 2dmlA5 CYS 47 HB2 -1.45 -0.03 0.10 -0.04 2.97 1.55 2dmlA5 CYS 47 HB3 -0.39 -0.16 0.02 -0.04 2.97 2.41 2dmlA5 GLY 48 H -0.37 0.13 0.17 -0.55 8.43 7.81 2dmlA5 GLY 48 HA2 -0.08 0.29 0.80 -0.51 4.01 4.52 2dmlA5 GLY 48 HA3 -0.13 0.11 0.37 -0.51 4.01 3.84 2dmlA5 HIS 49 H -0.50 0.18 0.17 -0.55 8.41 7.71 2dmlA5 HIS 49 HA -0.01 0.12 0.34 -0.75 4.63 4.33 2dmlA5 HIS 49 HB2 0.00 0.07 0.06 -0.04 3.26 3.36 2dmlA5 HIS 49 HB3 0.00 0.07 0.15 -0.04 3.20 3.38 2dmlA5 HIS 49 HD2 -0.02 -0.09 -0.18 -0.04 6.97 6.63 2dmlA5 HIS 49 HE1 0.02 0.05 0.07 -0.04 7.75 7.84 2dmlA5 CYS 50 H 0.02 -0.03 -0.74 -0.55 8.50 7.20 2dmlA5 CYS 50 HA 0.10 0.12 0.46 -0.75 4.58 4.51 2dmlA5 CYS 50 HB2 -0.08 0.11 0.01 -0.04 2.97 2.98 2dmlA5 CYS 50 HB3 0.08 -0.14 0.01 -0.04 2.97 2.88 2dmlA5 GLN 51 H -0.07 0.27 -0.18 -0.55 8.47 7.95 2dmlA5 GLN 51 HA -0.17 -0.02 0.37 -0.75 4.36 3.78 2dmlA5 GLN 51 HB2 -0.06 0.11 0.11 -0.04 2.15 2.27 2dmlA5 GLN 51 HB3 -0.08 -0.01 0.12 -0.04 2.02 2.01 2dmlA5 GLN 51 HG2 -0.06 -0.11 0.06 -0.04 2.40 2.25 2dmlA5 GLN 51 HG3 -0.08 0.06 0.09 -0.04 2.39 2.42 2dmlA5 GLN 51 HE21 0.00 -0.22 -0.46 -0.04 6.97 6.25 2dmlA5 GLN 51 HE22 0.04 -0.06 -0.12 -0.04 7.69 7.52 2dmlA5 ARG 52 H -0.02 0.23 -0.90 -0.55 8.46 7.21 2dmlA5 ARG 52 HA -0.04 0.14 0.70 -0.75 4.34 4.39 2dmlA5 ARG 52 HB2 0.03 0.13 0.03 -0.04 1.90 2.05 2dmlA5 ARG 52 HB3 0.01 -0.03 0.13 -0.04 1.80 1.87 2dmlA5 ARG 52 HG2 -0.01 0.02 -0.12 -0.04 1.67 1.51 2dmlA5 ARG 52 HG3 -0.01 0.21 -0.18 -0.04 1.67 1.65 2dmlA5 ARG 52 HD2 0.00 -0.02 -0.11 -0.04 3.22 3.05 2dmlA5 ARG 52 HD3 0.03 -0.03 -0.05 -0.04 3.22 3.13 2dmlA5 LEU 53 H -0.04 0.61 -0.27 -0.55 8.37 8.12 2dmlA5 LEU 53 HA 0.06 0.14 0.85 -0.75 4.35 4.65 2dmlA5 LEU 53 HB2 0.04 0.13 0.12 -0.04 1.64 1.88 2dmlA5 LEU 53 HB3 0.01 0.07 0.13 -0.04 1.64 1.81 2dmlA5 LEU 53 HG 0.13 -0.11 0.11 -0.04 1.64 1.73 2dmlA5 LEU 53 HD13 0.15 -0.01 0.04 -0.04 0.93 1.08 2dmlA5 LEU 53 HD23 -0.09 -0.00 -0.04 -0.04 0.89 0.72 2dmlA5 THR 54 H -0.13 0.26 -0.33 -0.55 8.28 7.53 2dmlA5 THR 54 HA -0.52 0.03 0.42 -0.75 4.39 3.57 2dmlA5 THR 54 HB -0.29 0.08 0.00 -0.04 4.32 4.08 2dmlA5 THR 54 HG23 -1.17 -0.02 -0.09 -0.04 1.22 -0.10 2dmlA5 PRO 55 HA -0.01 0.10 0.42 -0.51 4.44 4.44 2dmlA5 PRO 55 HB2 0.00 0.04 -0.03 -0.04 2.28 2.24 2dmlA5 PRO 55 HB3 -0.03 0.07 0.08 -0.04 2.02 2.10 2dmlA5 PRO 55 HG2 0.00 0.09 0.01 -0.04 2.03 2.09 2dmlA5 PRO 55 HG3 -0.03 0.11 0.05 -0.04 2.03 2.12 2dmlA5 PRO 55 HD2 -0.05 -0.03 -0.33 -0.04 3.68 3.23 2dmlA5 PRO 55 HD3 -0.11 0.23 0.09 -0.04 3.65 3.82 2dmlA5 GLU 56 H 0.08 0.19 -0.44 -0.55 8.60 7.89 2dmlA5 GLU 56 HA 0.08 0.01 0.57 -0.75 4.29 4.19 2dmlA5 GLU 56 HB2 0.16 0.08 0.13 -0.04 2.09 2.42 2dmlA5 GLU 56 HB3 0.16 -0.07 0.05 -0.04 1.99 2.08 2dmlA5 GLU 56 HG2 0.06 0.15 0.13 -0.04 2.34 2.64 2dmlA5 GLU 56 HG3 0.07 0.13 0.16 -0.04 2.34 2.66 2dmlA5 TRP 57 H 0.36 0.54 -0.15 -0.55 7.97 8.17 2dmlA5 TRP 57 HA 0.06 0.03 0.37 -0.75 4.62 4.33 2dmlA5 TRP 57 HB2 0.16 0.10 0.13 -0.04 3.23 3.58 2dmlA5 TRP 57 HB3 0.34 0.02 0.09 -0.04 3.23 3.63 2dmlA5 TRP 57 HD1 -0.40 -0.05 -0.07 -0.04 7.22 6.65 2dmlA5 TRP 57 HE1 -0.15 0.60 0.12 -0.04 10.20 10.74 2dmlA5 TRP 57 HE3 0.08 -0.05 -0.12 -0.04 7.59 7.46 2dmlA5 TRP 57 HZ2 -0.04 0.14 -0.45 -0.04 7.44 7.04 2dmlA5 TRP 57 HZ3 0.04 -0.01 -0.12 -0.04 7.13 7.00 2dmlA5 TRP 57 HH2 -0.12 0.01 -0.19 -0.04 7.19 6.85 2dmlA5 LYS 58 H 0.29 0.48 -0.18 -0.55 8.42 8.45 2dmlA5 LYS 58 HA 0.01 0.05 0.39 -0.75 4.32 4.02 2dmlA5 LYS 58 HB2 0.08 0.08 0.19 -0.04 1.87 2.18 2dmlA5 LYS 58 HB3 0.04 -0.03 -0.00 -0.04 1.79 1.76 2dmlA5 LYS 58 HG2 0.23 -0.10 0.07 -0.04 1.46 1.62 2dmlA5 LYS 58 HG3 0.47 0.09 0.09 -0.04 1.46 2.07 2dmlA5 LYS 58 HD2 0.00 0.02 -0.06 -0.04 1.69 1.62 2dmlA5 LYS 58 HD3 0.06 -0.03 0.03 -0.04 1.68 1.70 2dmlA5 LYS 58 HE2 0.15 -0.17 0.04 -0.04 2.99 2.97 2dmlA5 LYS 58 HE3 -0.40 0.01 -0.07 -0.04 2.99 2.48 2dmlA5 LYS 59 H 0.02 0.38 -0.25 -0.55 8.42 8.02 2dmlA5 LYS 59 HA -0.04 0.03 0.38 -0.75 4.32 3.94 2dmlA5 LYS 59 HB2 0.01 0.11 0.25 -0.04 1.87 2.19 2dmlA5 LYS 59 HB3 -0.02 -0.02 0.02 -0.04 1.79 1.72 2dmlA5 LYS 59 HG2 -0.01 -0.01 0.09 -0.04 1.46 1.48 2dmlA5 LYS 59 HG3 0.00 0.21 0.17 -0.04 1.46 1.81 2dmlA5 LYS 59 HD2 0.00 -0.07 0.01 -0.04 1.69 1.59 2dmlA5 LYS 59 HD3 0.00 0.02 0.02 -0.04 1.68 1.68 2dmlA5 LYS 59 HE2 0.02 0.06 -0.07 -0.04 2.99 2.96 2dmlA5 LYS 59 HE3 0.03 -0.07 0.16 -0.04 2.99 3.07 2dmlA5 ALA 60 H -0.12 0.30 -0.23 -0.55 8.40 7.81 2dmlA5 ALA 60 HA -0.15 0.06 0.48 -0.75 4.34 3.98 2dmlA5 ALA 60 HB3 -0.32 0.01 0.02 -0.04 1.41 1.07 2dmlA5 ALA 61 H -0.32 0.35 -0.32 -0.55 8.40 7.57 2dmlA5 ALA 61 HA -0.36 0.07 0.39 -0.75 4.34 3.69 2dmlA5 ALA 61 HB3 -0.27 0.01 0.01 -0.04 1.41 1.11 2dmlA5 THR 62 H -0.14 0.48 -0.21 -0.55 8.28 7.86 2dmlA5 THR 62 HA -0.10 0.07 0.51 -0.75 4.39 4.12 2dmlA5 THR 62 HB -0.07 0.13 0.19 -0.04 4.32 4.54 2dmlA5 THR 62 HG23 -0.05 -0.01 -0.02 -0.04 1.22 1.09 2dmlA5 ALA 63 H -0.12 0.37 -0.01 -0.55 8.40 8.10 2dmlA5 ALA 63 HA -0.08 0.10 0.59 -0.75 4.34 4.20 2dmlA5 ALA 63 HB3 -0.08 0.00 0.13 -0.04 1.41 1.42 2dmlA5 LEU 64 H -0.17 0.71 0.05 -0.55 8.37 8.41 2dmlA5 LEU 64 HA -0.15 0.03 0.68 -0.75 4.35 4.16 2dmlA5 LEU 64 HB2 -0.28 0.17 0.11 -0.04 1.64 1.60 2dmlA5 LEU 64 HB3 -0.21 -0.19 0.26 -0.04 1.64 1.45 2dmlA5 LEU 64 HG -0.17 -0.02 0.14 -0.04 1.64 1.56 2dmlA5 LEU 64 HD13 -0.26 -0.03 -0.11 -0.04 0.93 0.49 2dmlA5 LEU 64 HD23 -0.12 0.01 0.04 -0.04 0.89 0.79 2dmlA5 LYS 65 H -0.15 0.09 -0.98 -0.55 8.42 6.82 2dmlA5 LYS 65 HA -0.21 0.06 0.41 -0.75 4.32 3.82 2dmlA5 LYS 65 HB2 -0.13 0.10 0.24 -0.04 1.87 2.05 2dmlA5 LYS 65 HB3 -0.11 0.13 0.12 -0.04 1.79 1.90 2dmlA5 LYS 65 HG2 -0.10 -0.04 -0.37 -0.04 1.46 0.91 2dmlA5 LYS 65 HG3 -0.11 0.00 -0.02 -0.04 1.46 1.29 2dmlA5 LYS 65 HD2 -0.07 0.03 0.06 -0.04 1.69 1.67 2dmlA5 LYS 65 HD3 -0.06 -0.06 -0.02 -0.04 1.68 1.50 2dmlA5 LYS 65 HE2 -0.06 0.02 0.03 -0.04 2.99 2.94 2dmlA5 LYS 65 HE3 -0.08 -0.02 0.08 -0.04 2.99 2.94 2dmlA5 ASP 66 H -0.12 0.14 -0.26 -0.55 8.40 7.61 2dmlA5 ASP 66 HA -0.11 0.20 0.71 -0.75 4.63 4.67 2dmlA5 ASP 66 HB2 -0.08 0.00 0.04 -0.04 2.71 2.63 2dmlA5 ASP 66 HB3 -0.07 -0.01 0.05 -0.04 2.70 2.63 2dmlA5 VAL 67 H -0.14 -0.05 -0.47 -0.55 8.24 7.03 2dmlA5 VAL 67 HA -0.10 0.15 0.75 -0.75 4.13 4.18 2dmlA5 VAL 67 HB -0.13 -0.12 0.18 -0.04 2.12 2.01 2dmlA5 VAL 67 HG13 -0.07 -0.00 -0.04 -0.04 0.97 0.81 2dmlA5 VAL 67 HG23 -0.09 -0.01 0.04 -0.04 0.95 0.85 2dmlA5 VAL 68 H -0.20 0.08 0.21 -0.55 8.24 7.78 2dmlA5 VAL 68 HA -0.25 0.23 0.95 -0.75 4.13 4.30 2dmlA5 VAL 68 HB -0.22 -0.10 0.04 -0.04 2.12 1.81 2dmlA5 VAL 68 HG13 -0.19 0.03 -0.36 -0.04 0.97 0.41 2dmlA5 VAL 68 HG23 -0.11 0.02 -0.20 -0.04 0.95 0.62 2dmlA5 LYS 69 H -0.64 0.44 0.14 -0.55 8.42 7.81 2dmlA5 LYS 69 HA -0.77 0.13 0.41 -0.75 4.32 3.34 2dmlA5 LYS 69 HB2 -2.99 0.10 0.24 -0.04 1.87 -0.82 2dmlA5 LYS 69 HB3 -3.91 -0.11 0.00 -0.04 1.79 -2.27 2dmlA5 LYS 69 HG2 -0.62 0.05 -0.01 -0.04 1.46 0.83 2dmlA5 LYS 69 HG3 -0.64 0.03 0.01 -0.04 1.46 0.81 2dmlA5 LYS 69 HD2 -0.17 -0.06 -0.03 -0.04 1.69 1.39 2dmlA5 LYS 69 HD3 -0.56 0.02 0.00 -0.04 1.68 1.10 2dmlA5 LYS 69 HE2 -0.21 0.13 -0.01 -0.04 2.99 2.87 2dmlA5 LYS 69 HE3 -0.07 -0.02 -0.01 -0.04 2.99 2.85 2dmlA5 VAL 70 H -0.49 0.35 0.27 -0.55 8.24 7.82 2dmlA5 VAL 70 HA -0.24 0.08 0.86 -0.75 4.13 4.08 2dmlA5 VAL 70 HB -0.46 -0.05 0.20 -0.04 2.12 1.77 2dmlA5 VAL 70 HG13 -1.09 0.01 -0.06 -0.04 0.97 -0.22 2dmlA5 VAL 70 HG23 -0.50 -0.01 -0.16 -0.04 0.95 0.24 2dmlA5 GLY 71 H 0.17 0.31 0.12 -0.55 8.43 8.49 2dmlA5 GLY 71 HA2 0.10 0.07 0.78 -0.51 4.01 4.45 2dmlA5 GLY 71 HA3 0.27 -0.07 0.37 -0.51 4.01 4.07 2dmlA5 ALA 72 H 0.01 0.18 0.21 -0.55 8.40 8.25 2dmlA5 ALA 72 HA -0.05 0.01 0.60 -0.75 4.34 4.15 2dmlA5 ALA 72 HB3 -0.19 0.03 -0.09 -0.04 1.41 1.11 2dmlA5 VAL 73 H -0.28 0.65 0.27 -0.55 8.24 8.33 2dmlA5 VAL 73 HA 0.04 0.28 1.04 -0.75 4.13 4.73 2dmlA5 VAL 73 HB -0.72 0.04 -0.03 -0.04 2.12 1.38 2dmlA5 VAL 73 HG13 0.09 -0.03 -0.29 -0.04 0.97 0.70 2dmlA5 VAL 73 HG23 -0.03 0.06 -0.22 -0.04 0.95 0.72 2dmlA5 ASN 74 H -0.13 0.25 0.13 -0.55 8.53 8.23 2dmlA5 ASN 74 HA -0.98 0.15 0.57 -0.75 4.76 3.74 2dmlA5 ASN 74 HB2 -0.39 0.07 0.10 -0.04 2.88 2.61 2dmlA5 ASN 74 HB3 -0.44 -0.00 0.26 -0.04 2.79 2.56 2dmlA5 ASN 74 HD21 -0.13 0.06 0.02 -0.04 7.03 6.94 2dmlA5 ASN 74 HD22 -0.04 0.11 -0.00 -0.04 7.74 7.76 2dmlA5 ALA 75 H -0.44 0.42 0.33 -0.55 8.40 8.16 2dmlA5 ALA 75 HA -0.04 0.02 0.08 -0.75 4.34 3.65 2dmlA5 ALA 75 HB3 -0.88 0.06 -0.13 -0.04 1.41 0.42 2dmlA5 ASP 76 H -0.20 0.10 -0.33 -0.55 8.40 7.41 2dmlA5 ASP 76 HA 0.30 0.13 0.36 -0.75 4.63 4.66 2dmlA5 ASP 76 HB2 0.42 -0.09 0.10 -0.04 2.71 3.10 2dmlA5 ASP 76 HB3 0.09 -0.09 0.08 -0.04 2.70 2.73 2dmlA5 LYS 77 H -0.14 0.01 -0.13 -0.55 8.42 7.61 2dmlA5 LYS 77 HA -0.03 0.15 0.60 -0.75 4.32 4.28 2dmlA5 LYS 77 HB2 -0.14 -0.02 0.10 -0.04 1.87 1.77 2dmlA5 LYS 77 HB3 -0.43 -0.08 0.23 -0.04 1.79 1.46 2dmlA5 LYS 77 HG2 -0.22 0.03 -0.31 -0.04 1.46 0.92 2dmlA5 LYS 77 HG3 -0.09 0.04 0.02 -0.04 1.46 1.39 2dmlA5 LYS 77 HD2 -0.85 -0.07 0.05 -0.04 1.69 0.79 2dmlA5 LYS 77 HD3 -0.13 0.03 -0.01 -0.04 1.68 1.53 2dmlA5 LYS 77 HE2 -0.10 -0.03 0.03 -0.04 2.99 2.85 2dmlA5 LYS 77 HE3 -0.07 -0.03 0.03 -0.04 2.99 2.88 2dmlA5 HIS 78 H -0.29 0.52 0.06 -0.55 8.41 8.15 2dmlA5 HIS 78 HA 0.01 0.13 0.57 -0.75 4.63 4.58 2dmlA5 HIS 78 HB2 -0.01 -0.00 -0.08 -0.04 3.26 3.13 2dmlA5 HIS 78 HB3 0.01 -0.08 0.16 -0.04 3.20 3.24 2dmlA5 HIS 78 HD2 0.00 0.09 -0.05 -0.04 6.97 6.97 2dmlA5 HIS 78 HE1 -0.01 0.13 0.11 -0.04 7.75 7.93 2dmlA5 GLN 79 H 0.06 0.55 -0.95 -0.55 8.47 7.58 2dmlA5 GLN 79 HA 0.07 0.16 0.33 -0.75 4.36 4.17 2dmlA5 GLN 79 HB2 0.06 0.02 0.09 -0.04 2.15 2.28 2dmlA5 GLN 79 HB3 0.07 -0.04 -0.01 -0.04 2.02 1.99 2dmlA5 GLN 79 HG2 0.10 0.25 0.14 -0.04 2.40 2.85 2dmlA5 GLN 79 HG3 0.09 -0.04 0.09 -0.04 2.39 2.49 2dmlA5 GLN 79 HE21 0.17 0.00 0.02 -0.04 6.97 7.12 2dmlA5 GLN 79 HE22 0.26 -0.03 -0.03 -0.04 7.69 7.85 2dmlA5 SER 80 H 0.07 0.06 -0.58 -0.55 8.46 7.47 2dmlA5 SER 80 HA 0.03 0.11 0.40 -0.75 4.49 4.28 2dmlA5 SER 80 HB2 0.04 -0.08 0.07 -0.04 3.95 3.94 2dmlA5 SER 80 HB3 0.02 0.06 -0.05 -0.04 3.93 3.92 2dmlA5 LEU 81 H 0.07 0.13 -0.09 -0.55 8.37 7.93 2dmlA5 LEU 81 HA 0.01 0.10 0.34 -0.75 4.35 4.04 2dmlA5 LEU 81 HB2 0.16 0.03 0.08 -0.04 1.64 1.87 2dmlA5 LEU 81 HB3 -0.00 0.03 -0.11 -0.04 1.64 1.52 2dmlA5 LEU 81 HG -0.06 -0.05 0.05 -0.04 1.64 1.54 2dmlA5 LEU 81 HD13 -0.18 -0.03 -0.24 -0.04 0.93 0.44 2dmlA5 LEU 81 HD23 -0.27 0.02 -0.07 -0.04 0.89 0.54 2dmlA5 GLY 82 H 0.14 0.38 -0.17 -0.55 8.43 8.23 2dmlA5 GLY 82 HA2 -1.15 0.03 0.29 -0.51 4.01 2.67 2dmlA5 GLY 82 HA3 -0.23 0.03 0.25 -0.51 4.01 3.54 2dmlA5 GLY 83 H -0.01 0.49 -0.06 -0.55 8.43 8.31 2dmlA5 GLY 83 HA2 -0.01 0.03 0.44 -0.51 4.01 3.96 2dmlA5 GLY 83 HA3 0.02 0.11 0.33 -0.51 4.01 3.96 2dmlA5 GLN 84 H 0.04 0.53 -0.19 -0.55 8.47 8.30 2dmlA5 GLN 84 HA -0.01 -0.05 0.31 -0.75 4.36 3.86 2dmlA5 GLN 84 HB2 0.02 0.01 0.14 -0.04 2.15 2.29 2dmlA5 GLN 84 HB3 0.15 0.09 0.12 -0.04 2.02 2.34 2dmlA5 GLN 84 HG2 -0.13 0.04 -0.10 -0.04 2.40 2.18 2dmlA5 GLN 84 HG3 -0.06 -0.04 0.10 -0.04 2.39 2.35 2dmlA5 GLN 84 HE21 0.07 0.05 -0.06 -0.04 6.97 6.99 2dmlA5 GLN 84 HE22 -0.04 -0.08 -0.06 -0.04 7.69 7.46 2dmlA5 TYR 85 H 0.14 0.18 -0.97 -0.55 8.29 7.09 2dmlA5 TYR 85 HA -0.05 0.16 0.85 -0.75 4.56 4.77 2dmlA5 TYR 85 HB2 -0.22 0.09 0.11 -0.04 3.06 3.01 2dmlA5 TYR 85 HB3 -0.07 -0.07 -0.05 -0.04 2.98 2.75 2dmlA5 TYR 85 HD2 -0.01 0.07 -0.10 -0.04 7.15 7.08 2dmlA5 TYR 85 HE2 -0.00 -0.05 -0.10 -0.04 6.85 6.66 2dmlA5 GLY 86 H -0.00 0.18 0.28 -0.55 8.43 8.33 2dmlA5 GLY 86 HA2 -0.00 0.04 0.27 -0.51 4.01 3.81 2dmlA5 GLY 86 HA3 0.00 0.16 0.89 -0.51 4.01 4.56 2dmlA5 VAL 87 H -0.10 0.32 0.06 -0.55 8.24 7.97 2dmlA5 VAL 87 HA -0.01 0.05 0.52 -0.75 4.13 3.93 2dmlA5 VAL 87 HB -0.21 -0.14 -0.15 -0.04 2.12 1.58 2dmlA5 VAL 87 HG13 0.10 -0.02 -0.25 -0.04 0.97 0.75 2dmlA5 VAL 87 HG23 -0.82 0.05 -0.02 -0.04 0.95 0.12 2dmlA5 GLN 88 H 0.08 0.05 0.18 -0.55 8.47 8.24 2dmlA5 GLN 88 HA 0.10 0.20 0.84 -0.75 4.36 4.75 2dmlA5 GLN 88 HB2 0.01 -0.02 0.02 -0.04 2.15 2.11 2dmlA5 GLN 88 HB3 0.03 0.08 -0.15 -0.04 2.02 1.93 2dmlA5 GLN 88 HG2 0.01 0.05 -0.02 -0.04 2.40 2.40 2dmlA5 GLN 88 HG3 0.02 -0.05 0.14 -0.04 2.39 2.46 2dmlA5 GLN 88 HE21 0.00 0.04 0.01 -0.04 6.97 6.98 2dmlA5 GLN 88 HE22 -0.01 -0.02 -0.04 -0.04 7.69 7.57 2dmlA5 GLY 89 H 0.06 0.03 0.11 -0.55 8.43 8.08 2dmlA5 GLY 89 HA2 -0.31 0.14 0.92 -0.51 4.01 4.25 2dmlA5 GLY 89 HA3 -0.07 0.06 0.29 -0.51 4.01 3.78 2dmlA5 PHE 90 H -0.72 0.12 0.03 -0.55 8.34 7.21 2dmlA5 PHE 90 HA -0.01 0.15 0.36 -0.75 4.62 4.37 2dmlA5 PHE 90 HB2 -0.02 -0.11 -0.05 -0.04 3.15 2.93 2dmlA5 PHE 90 HB3 0.01 0.24 0.20 -0.04 3.06 3.47 2dmlA5 PHE 90 HD2 -0.12 -0.06 -0.37 -0.04 7.28 6.69 2dmlA5 PHE 90 HE2 0.27 0.02 -0.34 -0.04 7.38 7.29 2dmlA5 PHE 90 HZ 0.20 0.10 -0.21 -0.04 7.32 7.37 2dmlA5 PRO 91 HA 0.16 0.10 0.43 -0.51 4.44 4.62 2dmlA5 PRO 91 HB2 -0.03 0.05 -0.09 -0.04 2.28 2.16 2dmlA5 PRO 91 HB3 0.04 -0.07 0.05 -0.04 2.02 2.00 2dmlA5 PRO 91 HG2 -0.07 0.09 0.06 -0.04 2.03 2.06 2dmlA5 PRO 91 HG3 -0.03 0.06 -0.01 -0.04 2.03 2.02 2dmlA5 PRO 91 HD2 -0.42 0.17 0.27 -0.04 3.68 3.66 2dmlA5 PRO 91 HD3 -0.24 -0.09 0.08 -0.04 3.65 3.36 2dmlA5 THR 92 H 0.09 0.38 0.16 -0.55 8.28 8.36 2dmlA5 THR 92 HA 0.07 0.24 0.96 -0.75 4.39 4.90 2dmlA5 THR 92 HB 0.14 -0.10 0.14 -0.04 4.32 4.46 2dmlA5 THR 92 HG23 0.06 0.03 -0.18 -0.04 1.22 1.08 2dmlA5 ILE 93 H 0.08 0.23 0.11 -0.55 8.25 8.12 2dmlA5 ILE 93 HA -0.02 0.07 0.87 -0.75 4.18 4.35 2dmlA5 ILE 93 HB 0.32 0.07 0.11 -0.04 1.89 2.34 2dmlA5 ILE 93 HG12 -1.07 0.02 -0.10 -0.04 1.49 0.30 2dmlA5 ILE 93 HG13 -0.30 -0.15 -0.17 -0.04 1.21 0.55 2dmlA5 ILE 93 HG23 0.25 0.00 -0.21 -0.04 0.93 0.92 2dmlA5 ILE 93 HD13 0.17 0.02 -0.08 -0.04 0.88 0.95 2dmlA5 LYS 94 H 0.22 0.71 0.33 -0.55 8.42 9.13 2dmlA5 LYS 94 HA 0.22 0.14 0.86 -0.75 4.32 4.79 2dmlA5 LYS 94 HB2 0.54 -0.01 0.03 -0.04 1.87 2.40 2dmlA5 LYS 94 HB3 0.28 0.05 -0.10 -0.04 1.79 1.99 2dmlA5 LYS 94 HG2 0.29 -0.08 -0.74 -0.04 1.46 0.90 2dmlA5 LYS 94 HG3 0.36 -0.02 -0.20 -0.04 1.46 1.56 2dmlA5 LYS 94 HD2 0.16 0.05 -0.20 -0.04 1.69 1.66 2dmlA5 LYS 94 HD3 0.14 0.01 -0.15 -0.04 1.68 1.64 2dmlA5 LYS 94 HE2 0.01 -0.05 -0.23 -0.04 2.99 2.68 2dmlA5 LYS 94 HE3 0.09 0.10 -0.20 -0.04 2.99 2.94 2dmlA5 ILE 95 H 0.15 0.45 0.21 -0.55 8.25 8.51 2dmlA5 ILE 95 HA 0.27 0.18 0.94 -0.75 4.18 4.81 2dmlA5 ILE 95 HB 0.11 0.00 0.12 -0.04 1.89 2.08 2dmlA5 ILE 95 HG12 0.01 0.02 -0.11 -0.04 1.49 1.37 2dmlA5 ILE 95 HG13 0.12 -0.11 -0.22 -0.04 1.21 0.96 2dmlA5 ILE 95 HG23 0.10 0.01 -0.15 -0.04 0.93 0.85 2dmlA5 ILE 95 HD13 0.18 -0.02 -0.13 -0.04 0.88 0.86 2dmlA5 PHE 96 H 0.40 0.57 0.34 -0.55 8.34 9.10 2dmlA5 PHE 96 HA 0.15 0.10 0.88 -0.75 4.62 5.00 2dmlA5 PHE 96 HB2 0.25 0.07 0.21 -0.04 3.15 3.64 2dmlA5 PHE 96 HB3 0.16 0.10 -0.06 -0.04 3.06 3.22 2dmlA5 PHE 96 HD2 0.18 0.03 -0.24 -0.04 7.28 7.21 2dmlA5 PHE 96 HE2 0.39 0.05 -0.13 -0.04 7.38 7.65 2dmlA5 PHE 96 HZ 0.31 -0.02 -0.13 -0.04 7.32 7.44 2dmlA5 GLY 97 H 0.12 0.09 -0.22 -0.55 8.43 7.87 2dmlA5 GLY 97 HA2 0.15 0.30 0.39 -0.51 4.01 4.34 2dmlA5 GLY 97 HA3 0.10 0.01 0.28 -0.51 4.01 3.89 2dmlA5 ALA 98 H 0.05 0.13 0.03 -0.55 8.40 8.06 2dmlA5 ALA 98 HA 0.04 0.12 0.34 -0.75 4.34 4.09 2dmlA5 ALA 98 HB3 0.03 0.02 0.10 -0.04 1.41 1.52 2dmlA5 ASN 99 H 0.02 0.13 -0.10 -0.55 8.53 8.03 2dmlA5 ASN 99 HA 0.03 0.24 0.96 -0.75 4.76 5.24 2dmlA5 ASN 99 HB2 0.01 0.04 0.01 -0.04 2.88 2.89 2dmlA5 ASN 99 HB3 -0.01 0.24 0.25 -0.04 2.79 3.23 2dmlA5 ASN 99 HD21 -0.02 0.10 0.05 -0.04 7.03 7.12 2dmlA5 ASN 99 HD22 -0.02 0.03 -0.03 -0.04 7.74 7.68 2dmlA5 LYS 100 H 0.09 0.39 -0.06 -0.55 8.42 8.28 2dmlA5 LYS 100 HA 0.28 0.00 0.20 -0.75 4.32 4.05 2dmlA5 LYS 100 HB2 0.12 0.00 0.06 -0.04 1.87 2.01 2dmlA5 LYS 100 HB3 0.21 -0.06 0.01 -0.04 1.79 1.90 2dmlA5 LYS 100 HG2 0.15 0.13 -0.05 -0.04 1.46 1.65 2dmlA5 LYS 100 HG3 0.13 0.16 -0.04 -0.04 1.46 1.66 2dmlA5 LYS 100 HD2 0.40 -0.15 -0.18 -0.04 1.69 1.72 2dmlA5 LYS 100 HD3 0.39 -0.23 -0.19 -0.04 1.68 1.61 2dmlA5 LYS 100 HE2 0.14 0.34 -0.06 -0.04 2.99 3.36 2dmlA5 LYS 100 HE3 0.29 -0.23 -0.14 -0.04 2.99 2.87 2dmlA5 ASN 101 H 0.05 -0.07 -0.85 -0.55 8.53 7.11 2dmlA5 ASN 101 HA 0.05 0.12 0.59 -0.75 4.76 4.77 2dmlA5 ASN 101 HB2 0.00 -0.05 0.01 -0.04 2.88 2.80 2dmlA5 ASN 101 HB3 -0.03 0.04 -0.05 -0.04 2.79 2.71 2dmlA5 ASN 101 HD21 0.06 -0.12 -0.20 -0.04 7.03 6.73 2dmlA5 ASN 101 HD22 0.03 0.01 -0.08 -0.04 7.74 7.67 2dmlA5 LYS 102 H -0.03 0.27 -0.17 -0.55 8.42 7.94 2dmlA5 LYS 102 HA -0.11 0.20 0.84 -0.75 4.32 4.50 2dmlA5 LYS 102 HB2 -0.04 -0.10 0.17 -0.04 1.87 1.86 2dmlA5 LYS 102 HB3 -0.05 0.05 0.08 -0.04 1.79 1.83 2dmlA5 LYS 102 HG2 -0.10 0.20 -0.17 -0.04 1.46 1.36 2dmlA5 LYS 102 HG3 -0.05 -0.16 -0.33 -0.04 1.46 0.88 2dmlA5 LYS 102 HD2 -0.04 0.02 0.00 -0.04 1.69 1.63 2dmlA5 LYS 102 HD3 -0.05 0.01 -0.03 -0.04 1.68 1.57 2dmlA5 LYS 102 HE2 -0.03 -0.04 -0.04 -0.04 2.99 2.84 2dmlA5 LYS 102 HE3 -0.02 -0.01 0.00 -0.04 2.99 2.92 2dmlA5 PRO 103 HA -0.29 0.09 0.52 -0.51 4.44 4.25 2dmlA5 PRO 103 HB2 -0.15 -0.15 -0.03 -0.04 2.28 1.91 2dmlA5 PRO 103 HB3 -1.38 0.02 -0.09 -0.04 2.02 0.53 2dmlA5 PRO 103 HG2 0.13 -0.01 -0.08 -0.04 2.03 2.03 2dmlA5 PRO 103 HG3 0.17 -0.01 -0.09 -0.04 2.03 2.06 2dmlA5 PRO 103 HD2 -0.00 0.13 0.14 -0.04 3.68 3.91 2dmlA5 PRO 103 HD3 -0.05 0.18 -0.16 -0.04 3.65 3.58 2dmlA5 GLU 104 H -0.03 0.35 0.27 -0.55 8.60 8.65 2dmlA5 GLU 104 HA 0.02 0.20 0.94 -0.75 4.29 4.70 2dmlA5 GLU 104 HB2 0.05 0.04 0.01 -0.04 2.09 2.14 2dmlA5 GLU 104 HB3 0.02 0.05 0.01 -0.04 1.99 2.03 2dmlA5 GLU 104 HG2 0.05 0.01 0.07 -0.04 2.34 2.42 2dmlA5 GLU 104 HG3 0.10 -0.06 -0.09 -0.04 2.34 2.25 2dmlA5 ASP 105 H 0.05 0.17 0.12 -0.55 8.40 8.20 2dmlA5 ASP 105 HA 0.11 0.09 0.42 -0.75 4.63 4.50 2dmlA5 ASP 105 HB2 0.05 -0.02 0.15 -0.04 2.71 2.84 2dmlA5 ASP 105 HB3 0.05 0.02 -0.06 -0.04 2.70 2.66 2dmlA5 TYR 106 H 0.23 0.35 0.20 -0.55 8.29 8.52 2dmlA5 TYR 106 HA 0.08 0.07 0.50 -0.75 4.56 4.46 2dmlA5 TYR 106 HB2 0.14 0.03 -0.11 -0.04 3.06 3.08 2dmlA5 TYR 106 HB3 0.10 -0.00 0.07 -0.04 2.98 3.11 2dmlA5 TYR 106 HD2 0.11 0.00 -0.08 -0.04 7.15 7.15 2dmlA5 TYR 106 HE2 0.18 -0.03 -0.14 -0.04 6.85 6.82 2dmlA5 GLN 107 H 0.06 0.31 0.13 -0.55 8.47 8.42 2dmlA5 GLN 107 HA -0.16 0.19 0.72 -0.75 4.36 4.35 2dmlA5 GLN 107 HB2 -0.01 0.01 0.11 -0.04 2.15 2.23 2dmlA5 GLN 107 HB3 -0.04 -0.02 0.15 -0.04 2.02 2.07 2dmlA5 GLN 107 HG2 0.01 0.01 -0.35 -0.04 2.40 2.02 2dmlA5 GLN 107 HG3 0.01 0.01 -0.02 -0.04 2.39 2.35 2dmlA5 GLN 107 HE21 -0.01 0.02 -0.29 -0.04 6.97 6.64 2dmlA5 GLN 107 HE22 -0.02 -0.01 -0.06 -0.04 7.69 7.56 2dmlA5 GLY 108 H -1.13 0.15 -0.59 -0.55 8.43 6.32 2dmlA5 GLY 108 HA2 -0.10 0.21 0.85 -0.51 4.01 4.46 2dmlA5 GLY 108 HA3 -0.04 0.02 0.17 -0.51 4.01 3.65 2dmlA5 GLY 109 H 0.01 0.13 0.07 -0.55 8.43 8.10 2dmlA5 GLY 109 HA2 -0.01 0.06 0.33 -0.51 4.01 3.88 2dmlA5 GLY 109 HA3 0.05 -0.03 0.34 -0.51 4.01 3.86 2dmlA5 ARG 110 H 0.02 0.16 0.11 -0.55 8.46 8.20 2dmlA5 ARG 110 HA 0.27 0.18 0.60 -0.75 4.34 4.64 2dmlA5 ARG 110 HB2 0.05 -0.02 0.18 -0.04 1.90 2.08 2dmlA5 ARG 110 HB3 0.11 -0.02 0.15 -0.04 1.80 2.00 2dmlA5 ARG 110 HG2 -0.06 0.06 0.03 -0.04 1.67 1.66 2dmlA5 ARG 110 HG3 -0.02 0.00 0.03 -0.04 1.67 1.65 2dmlA5 ARG 110 HD2 0.03 -0.08 -0.02 -0.04 3.22 3.11 2dmlA5 ARG 110 HD3 0.16 -0.00 -0.07 -0.04 3.22 3.26 2dmlA5 THR 111 H 0.16 0.32 -0.59 -0.55 8.28 7.62 2dmlA5 THR 111 HA 0.11 0.25 0.93 -0.75 4.39 4.92 2dmlA5 THR 111 HB 0.05 -0.02 0.04 -0.04 4.32 4.35 2dmlA5 THR 111 HG23 0.05 0.09 -0.15 -0.04 1.22 1.17 2dmlA5 GLY 112 H 0.08 0.20 0.18 -0.55 8.43 8.34 2dmlA5 GLY 112 HA2 0.02 0.15 0.40 -0.51 4.01 4.07 2dmlA5 GLY 112 HA3 0.02 0.06 0.38 -0.51 4.01 3.96 2dmlA5 GLU 113 H 0.04 -0.08 -0.75 -0.55 8.60 7.26 2dmlA5 GLU 113 HA 0.00 0.16 0.57 -0.75 4.29 4.27 2dmlA5 GLU 113 HB2 0.03 -0.03 0.03 -0.04 2.09 2.08 2dmlA5 GLU 113 HB3 0.01 0.08 0.03 -0.04 1.99 2.07 2dmlA5 GLU 113 HG2 0.01 -0.02 -0.06 -0.04 2.34 2.23 2dmlA5 GLU 113 HG3 0.03 -0.07 -0.01 -0.04 2.34 2.25 2dmlA5 ALA 114 H 0.06 -0.00 0.04 -0.55 8.40 7.96 2dmlA5 ALA 114 HA 0.06 0.06 0.40 -0.75 4.34 4.11 2dmlA5 ALA 114 HB3 0.10 -0.01 0.10 -0.04 1.41 1.56 2dmlA5 ILE 115 H 0.14 0.49 -0.15 -0.55 8.25 8.19 2dmlA5 ILE 115 HA 0.17 0.03 0.28 -0.75 4.18 3.91 2dmlA5 ILE 115 HB -0.03 0.04 -0.08 -0.04 1.89 1.78 2dmlA5 ILE 115 HG12 0.58 0.02 -0.10 -0.04 1.49 1.95 2dmlA5 ILE 115 HG13 0.32 0.02 -0.03 -0.04 1.21 1.48 2dmlA5 ILE 115 HG23 -0.26 -0.01 -0.12 -0.04 0.93 0.50 2dmlA5 ILE 115 HD13 0.32 -0.03 -0.50 -0.04 0.88 0.62 2dmlA5 VAL 116 H -0.02 0.29 -0.43 -0.55 8.24 7.53 2dmlA5 VAL 116 HA -0.10 0.02 0.39 -0.75 4.13 3.68 2dmlA5 VAL 116 HB -0.03 0.21 0.21 -0.04 2.12 2.47 2dmlA5 VAL 116 HG13 -0.05 -0.03 -0.05 -0.04 0.97 0.80 2dmlA5 VAL 116 HG23 -0.08 -0.04 0.17 -0.04 0.95 0.96 2dmlA5 ASP 117 H 0.01 0.42 -0.17 -0.55 8.40 8.12 2dmlA5 ASP 117 HA -0.00 0.04 0.46 -0.75 4.63 4.37 2dmlA5 ASP 117 HB2 0.02 0.01 0.13 -0.04 2.71 2.83 2dmlA5 ASP 117 HB3 0.05 0.05 0.10 -0.04 2.70 2.85 2dmlA5 ALA 118 H 0.06 0.52 -0.15 -0.55 8.40 8.27 2dmlA5 ALA 118 HA 0.08 0.02 0.42 -0.75 4.34 4.11 2dmlA5 ALA 118 HB3 0.16 0.01 0.00 -0.04 1.41 1.53 2dmlA5 ALA 119 H -0.07 0.77 -0.01 -0.55 8.40 8.55 2dmlA5 ALA 119 HA -0.07 0.00 0.28 -0.75 4.34 3.80 2dmlA5 ALA 119 HB3 -0.14 0.03 0.01 -0.04 1.41 1.27 2dmlA5 LEU 120 H -0.04 0.40 -0.38 -0.55 8.37 7.80 2dmlA5 LEU 120 HA -0.04 0.04 0.40 -0.75 4.35 4.01 2dmlA5 LEU 120 HB2 -0.02 0.08 0.17 -0.04 1.64 1.83 2dmlA5 LEU 120 HB3 -0.02 -0.04 -0.00 -0.04 1.64 1.54 2dmlA5 LEU 120 HG -0.05 0.11 0.10 -0.04 1.64 1.75 2dmlA5 LEU 120 HD13 -0.03 -0.02 -0.10 -0.04 0.93 0.75 2dmlA5 LEU 120 HD23 -0.04 -0.02 -0.01 -0.04 0.89 0.78 2dmlA5 SER 121 H 0.00 0.54 -0.03 -0.55 8.46 8.43 2dmlA5 SER 121 HA 0.01 -0.02 0.33 -0.75 4.49 4.05 2dmlA5 SER 121 HB2 0.03 0.13 0.19 -0.04 3.95 4.26 2dmlA5 SER 121 HB3 0.04 0.04 0.06 -0.04 3.93 4.02 2dmlA5 ALA 122 H 0.01 0.45 -0.42 -0.55 8.40 7.90 2dmlA5 ALA 122 HA 0.03 0.07 0.34 -0.75 4.34 4.03 2dmlA5 ALA 122 HB3 0.03 0.00 -0.05 -0.04 1.41 1.35 2dmlA5 LEU 123 H -0.01 0.53 -0.09 -0.55 8.37 8.25 2dmlA5 LEU 123 HA -0.00 -0.04 0.33 -0.75 4.35 3.88 2dmlA5 LEU 123 HB2 -0.04 0.12 0.18 -0.04 1.64 1.87 2dmlA5 LEU 123 HB3 -0.02 0.00 0.15 -0.04 1.64 1.73 2dmlA5 LEU 123 HG -0.04 -0.06 -0.02 -0.04 1.64 1.48 2dmlA5 LEU 123 HD13 -0.02 -0.01 -0.15 -0.04 0.93 0.72 2dmlA5 LEU 123 HD23 -0.05 0.05 0.07 -0.04 0.89 0.92 2dmlA5 ARG 124 H -0.00 0.41 -0.27 -0.55 8.46 8.05 2dmlA5 ARG 124 HA 0.00 0.05 0.47 -0.75 4.34 4.10 2dmlA5 ARG 124 HB2 0.00 -0.06 0.02 -0.04 1.90 1.82 2dmlA5 ARG 124 HB3 -0.00 -0.04 0.05 -0.04 1.80 1.76 2dmlA5 ARG 124 HG2 0.00 0.24 0.07 -0.04 1.67 1.94 2dmlA5 ARG 124 HG3 0.01 -0.01 -0.09 -0.04 1.67 1.54 2dmlA5 ARG 124 HD2 -0.00 -0.04 -0.04 -0.04 3.22 3.10 2dmlA5 ARG 124 HD3 0.00 -0.05 -0.02 -0.04 3.22 3.11 2dmlA5 SER 125 H 0.01 0.36 -0.21 -0.55 8.46 8.08 2dmlA5 SER 125 HA 0.02 0.05 0.62 -0.75 4.49 4.42 2dmlA5 SER 125 HB2 0.02 -0.10 0.17 -0.04 3.95 4.00 2dmlA5 SER 125 HB3 0.02 -0.03 0.13 -0.04 3.93 4.01 2dmlA5 GLY 126 H 0.02 0.30 -0.95 -0.55 8.43 7.25 2dmlA5 GLY 126 HA2 0.03 -0.00 0.73 -0.51 4.01 4.26 2dmlA5 GLY 126 HA3 0.03 0.06 0.22 -0.51 4.01 3.82 2dmlA5 PRO 127 HA 0.03 0.03 0.42 -0.51 4.44 4.41 2dmlA5 PRO 127 HB2 0.03 -0.07 0.11 -0.04 2.28 2.31 2dmlA5 PRO 127 HB3 0.05 0.19 0.14 -0.04 2.02 2.36 2dmlA5 PRO 127 HG2 0.02 0.00 0.14 -0.04 2.03 2.15 2dmlA5 PRO 127 HG3 0.04 0.07 0.10 -0.04 2.03 2.21 2dmlA5 PRO 127 HD2 0.03 0.36 0.15 -0.04 3.68 4.17 2dmlA5 PRO 127 HD3 0.05 0.02 0.06 -0.04 3.65 3.74 2dmlA5 SER 128 H 0.02 0.31 0.30 -0.55 8.46 8.54 2dmlA5 SER 128 HA 0.01 0.02 0.32 -0.75 4.49 4.08 2dmlA5 SER 128 HB2 0.01 -0.06 0.09 -0.04 3.95 3.95 2dmlA5 SER 128 HB3 0.01 -0.00 -0.02 -0.04 3.93 3.88 2dmlA5 SER 129 H 0.01 0.09 0.18 -0.55 8.46 8.19 2dmlA5 SER 129 HA 0.01 0.05 0.46 -0.75 4.49 4.26 2dmlA5 SER 129 HB2 0.00 -0.01 0.08 -0.04 3.95 3.97 2dmlA5 SER 129 HB3 0.00 0.05 0.17 -0.04 3.93 4.12 2dmlA5 GLY 130 H 0.01 0.18 0.22 -0.55 8.43 8.30 2dmlA5 GLY 130 HA2 0.01 0.12 0.46 -0.51 4.01 4.09 2dmlA5 GLY 130 HA3 0.01 0.06 0.12 -0.51 4.01 3.69