============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. PHE 22 1.000 -108.065 46.061 -29.224 -99.200 -91.000 PHE 24 1.000 -106.784 53.183 -34.401 -99.200 -91.000 PHE 39 1.000 -89.542 63.804 -32.995 -99.200 -91.000 TYR 41 0.840 -95.723 57.865 -31.307 -99.200 -91.000 HIS 74 0.900 -70.428 66.133 -40.138 -99.200 -91.000 HIS 80 0.900 -84.615 57.655 -29.276 -99.200 -91.000 PHE 86 1.000 -72.474 56.131 -41.195 -99.200 -91.000 HIS 112 0.900 -84.000 66.458 -51.616 -99.200 -91.000 TYR 119 0.840 -75.669 50.322 -39.471 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3i1qE1 GLU 9 HA 0.00 -0.07 0.15 -0.75 4.29 3.63 3i1qE1 GLU 9 HB2 0.01 0.17 0.20 -0.04 2.09 2.43 3i1qE1 GLU 9 HB3 0.00 -0.04 0.09 -0.04 1.99 2.00 3i1qE1 GLU 9 HG2 0.00 -0.03 0.05 -0.04 2.34 2.31 3i1qE1 GLU 9 HG3 0.00 -0.07 0.03 -0.04 2.34 2.27 3i1qE1 LEU 10 H 0.00 0.02 0.13 -0.55 8.37 7.98 3i1qE1 LEU 10 HA 0.01 0.23 0.75 -0.75 4.35 4.59 3i1qE1 LEU 10 HB2 0.01 -0.05 0.05 -0.04 1.64 1.61 3i1qE1 LEU 10 HB3 0.00 0.03 0.07 -0.04 1.64 1.70 3i1qE1 LEU 10 HG 0.00 -0.14 0.11 -0.04 1.64 1.58 3i1qE1 LEU 10 HD13 0.00 -0.01 0.02 -0.04 0.93 0.90 3i1qE1 LEU 10 HD23 0.00 0.02 0.11 -0.04 0.89 0.98 3i1qE1 GLN 11 H 0.01 0.02 0.11 -0.55 8.47 8.06 3i1qE1 GLN 11 HA 0.01 -0.01 0.27 -0.75 4.36 3.88 3i1qE1 GLN 11 HB2 0.02 -0.04 -0.27 -0.04 2.15 1.82 3i1qE1 GLN 11 HB3 0.02 0.38 -0.45 -0.04 2.02 1.93 3i1qE1 GLN 11 HG2 0.03 0.00 -0.01 -0.04 2.40 2.37 3i1qE1 GLN 11 HG3 0.02 -0.04 0.16 -0.04 2.39 2.49 3i1qE1 GLN 11 HE21 0.04 -0.03 -0.03 -0.04 6.97 6.91 3i1qE1 GLN 11 HE22 0.02 -0.02 -0.01 -0.04 7.69 7.64 3i1qE1 GLU 12 H 0.01 -0.10 -0.26 -0.55 8.60 7.70 3i1qE1 GLU 12 HA 0.01 0.25 0.45 -0.75 4.29 4.25 3i1qE1 GLU 12 HB2 0.01 -0.04 0.00 -0.04 2.09 2.02 3i1qE1 GLU 12 HB3 0.01 0.03 -0.00 -0.04 1.99 1.98 3i1qE1 GLU 12 HG2 0.00 -0.04 -0.00 -0.04 2.34 2.26 3i1qE1 GLU 12 HG3 0.01 -0.01 -0.25 -0.04 2.34 2.04 3i1qE1 LYS 13 H 0.01 0.23 0.13 -0.55 8.42 8.24 3i1qE1 LYS 13 HA 0.01 -0.08 0.53 -0.75 4.32 4.03 3i1qE1 LYS 13 HB2 0.01 -0.01 0.05 -0.04 1.87 1.88 3i1qE1 LYS 13 HB3 0.01 0.10 0.08 -0.04 1.79 1.94 3i1qE1 LYS 13 HG2 0.01 0.24 -0.27 -0.04 1.46 1.40 3i1qE1 LYS 13 HG3 0.01 -0.00 0.19 -0.04 1.46 1.61 3i1qE1 LYS 13 HD2 0.01 -0.03 -0.05 -0.04 1.69 1.58 3i1qE1 LYS 13 HD3 0.01 0.04 -0.01 -0.04 1.68 1.68 3i1qE1 LYS 13 HE2 0.00 -0.16 0.12 -0.04 2.99 2.91 3i1qE1 LYS 13 HE3 0.00 -0.03 0.02 -0.04 2.99 2.94 3i1qE1 LEU 14 H 0.01 0.06 0.09 -0.55 8.37 7.99 3i1qE1 LEU 14 HA 0.03 0.00 0.46 -0.75 4.35 4.08 3i1qE1 LEU 14 HB2 0.03 0.08 0.08 -0.04 1.64 1.80 3i1qE1 LEU 14 HB3 0.02 -0.03 0.07 -0.04 1.64 1.66 3i1qE1 LEU 14 HG 0.01 -0.03 -0.09 -0.04 1.64 1.49 3i1qE1 LEU 14 HD13 0.01 0.02 -0.32 -0.04 0.93 0.60 3i1qE1 LEU 14 HD23 0.03 -0.06 -0.31 -0.04 0.89 0.51 3i1qE1 ILE 15 H 0.03 0.30 0.24 -0.55 8.25 8.27 3i1qE1 ILE 15 HA 0.01 0.18 0.98 -0.75 4.18 4.60 3i1qE1 ILE 15 HB 0.02 0.00 0.27 -0.04 1.89 2.14 3i1qE1 ILE 15 HG12 -0.01 -0.09 -0.06 -0.04 1.49 1.29 3i1qE1 ILE 15 HG13 0.00 0.03 -0.12 -0.04 1.21 1.09 3i1qE1 ILE 15 HG23 -0.01 -0.02 -0.08 -0.04 0.93 0.78 3i1qE1 ILE 15 HD13 0.04 -0.05 -0.39 -0.04 0.88 0.43 3i1qE1 ALA 16 H 0.04 0.20 0.33 -0.55 8.40 8.42 3i1qE1 ALA 16 HA 0.03 0.16 0.72 -0.75 4.34 4.49 3i1qE1 ALA 16 HB3 0.02 0.03 -0.01 -0.04 1.41 1.41 3i1qE1 VAL 17 H 0.05 0.21 0.25 -0.55 8.24 8.20 3i1qE1 VAL 17 HA 0.12 0.49 1.23 -0.75 4.13 5.22 3i1qE1 VAL 17 HB 0.03 -0.05 -0.04 -0.04 2.12 2.02 3i1qE1 VAL 17 HG13 0.00 -0.01 -0.06 -0.04 0.97 0.86 3i1qE1 VAL 17 HG23 0.06 0.00 0.05 -0.04 0.95 1.01 3i1qE1 ASN 18 H 0.17 0.21 0.41 -0.55 8.53 8.78 3i1qE1 ASN 18 HA 0.15 0.18 0.99 -0.75 4.76 5.33 3i1qE1 ASN 18 HB2 0.13 -0.01 -0.35 -0.04 2.88 2.61 3i1qE1 ASN 18 HB3 0.15 -0.04 -0.10 -0.04 2.79 2.76 3i1qE1 ASN 18 HD21 0.07 0.04 -0.04 -0.04 7.03 7.06 3i1qE1 ASN 18 HD22 0.10 -0.06 -0.11 -0.04 7.74 7.63 3i1qE1 ARG 19 H 0.15 0.27 0.26 -0.55 8.46 8.59 3i1qE1 ARG 19 HA 0.01 0.39 0.88 -0.75 4.34 4.87 3i1qE1 ARG 19 HB2 0.04 0.14 0.04 -0.04 1.90 2.08 3i1qE1 ARG 19 HB3 0.30 -0.09 0.04 -0.04 1.80 2.02 3i1qE1 ARG 19 HG2 0.07 -0.28 0.11 -0.04 1.67 1.53 3i1qE1 ARG 19 HG3 -0.15 -0.02 -0.05 -0.04 1.67 1.41 3i1qE1 ARG 19 HD2 0.38 0.06 -0.07 -0.04 3.22 3.55 3i1qE1 ARG 19 HD3 0.15 -0.03 -0.04 -0.04 3.22 3.26 3i1qE1 VAL 20 H -0.02 -0.08 0.15 -0.55 8.24 7.74 3i1qE1 VAL 20 HA 0.04 0.24 0.98 -0.75 4.13 4.64 3i1qE1 VAL 20 HB -0.06 -0.06 0.24 -0.04 2.12 2.20 3i1qE1 VAL 20 HG13 0.02 0.01 -0.18 -0.04 0.97 0.78 3i1qE1 VAL 20 HG23 -0.06 0.01 -0.02 -0.04 0.95 0.85 3i1qE1 SER 21 H -0.14 0.27 0.18 -0.55 8.46 8.22 3i1qE1 SER 21 HA -0.67 0.23 0.46 -0.75 4.49 3.75 3i1qE1 SER 21 HB2 -0.58 0.18 0.16 -0.04 3.95 3.67 3i1qE1 SER 21 HB3 -0.20 -0.02 -0.13 -0.04 3.93 3.54 3i1qE1 LYS 22 H -0.30 0.03 0.28 -0.55 8.42 7.87 3i1qE1 LYS 22 HA -0.11 0.25 0.97 -0.75 4.32 4.68 3i1qE1 LYS 22 HB2 -0.12 -0.01 -0.07 -0.04 1.87 1.62 3i1qE1 LYS 22 HB3 -0.11 -0.13 0.05 -0.04 1.79 1.55 3i1qE1 LYS 22 HG2 -0.06 0.09 -0.06 -0.04 1.46 1.39 3i1qE1 LYS 22 HG3 -0.06 0.03 0.06 -0.04 1.46 1.44 3i1qE1 LYS 22 HD2 -0.06 -0.02 -0.07 -0.04 1.69 1.50 3i1qE1 LYS 22 HD3 -0.06 -0.05 -0.08 -0.04 1.68 1.45 3i1qE1 LYS 22 HE2 -0.04 0.01 -0.02 -0.04 2.99 2.90 3i1qE1 LYS 22 HE3 -0.04 -0.01 -0.04 -0.04 2.99 2.86 3i1qE1 THR 23 H -0.16 -0.20 0.24 -0.55 8.28 7.62 3i1qE1 THR 23 HA -0.07 0.21 0.68 -0.75 4.39 4.45 3i1qE1 THR 23 HB -0.06 0.11 -0.16 -0.04 4.32 4.17 3i1qE1 THR 23 HG23 -0.03 0.01 -0.12 -0.04 1.22 1.04 3i1qE1 VAL 24 H -0.03 0.27 0.01 -0.55 8.24 7.94 3i1qE1 VAL 24 HA -0.02 0.27 0.74 -0.75 4.13 4.37 3i1qE1 VAL 24 HB -0.02 -0.10 0.20 -0.04 2.12 2.17 3i1qE1 VAL 24 HG13 -0.03 0.02 -0.26 -0.04 0.97 0.65 3i1qE1 VAL 24 HG23 -0.02 -0.17 -0.15 -0.04 0.95 0.57 3i1qE1 LYS 25 H -0.01 0.16 0.13 -0.55 8.42 8.14 3i1qE1 LYS 25 HA -0.01 0.21 0.59 -0.75 4.32 4.36 3i1qE1 LYS 25 HB2 -0.00 -0.00 0.07 -0.04 1.87 1.89 3i1qE1 LYS 25 HB3 -0.00 0.05 0.13 -0.04 1.79 1.92 3i1qE1 LYS 25 HG2 -0.01 0.04 -0.06 -0.04 1.46 1.38 3i1qE1 LYS 25 HG3 -0.01 -0.01 0.05 -0.04 1.46 1.45 3i1qE1 LYS 25 HD2 -0.01 0.02 0.01 -0.04 1.69 1.67 3i1qE1 LYS 25 HD3 -0.00 0.00 0.02 -0.04 1.68 1.66 3i1qE1 LYS 25 HE2 -0.00 0.02 0.01 -0.04 2.99 2.97 3i1qE1 LYS 25 HE3 -0.00 0.01 0.02 -0.04 2.99 2.97 3i1qE1 GLY 26 H -0.01 -0.01 -0.28 -0.55 8.43 7.59 3i1qE1 GLY 26 HA2 0.00 0.27 0.83 -0.51 4.01 4.61 3i1qE1 GLY 26 HA3 0.00 0.01 0.29 -0.51 4.01 3.80 3i1qE1 GLY 27 H -0.00 0.29 -0.38 -0.55 8.43 7.79 3i1qE1 GLY 27 HA2 0.01 0.08 0.31 -0.51 4.01 3.90 3i1qE1 GLY 27 HA3 0.03 0.17 0.79 -0.51 4.01 4.49 3i1qE1 ARG 28 H 0.04 0.39 0.14 -0.55 8.46 8.49 3i1qE1 ARG 28 HA -0.08 -0.10 0.52 -0.75 4.34 3.93 3i1qE1 ARG 28 HB2 -0.38 0.04 0.04 -0.04 1.90 1.55 3i1qE1 ARG 28 HB3 -0.14 0.01 0.26 -0.04 1.80 1.88 3i1qE1 ARG 28 HG2 0.02 -0.18 -0.42 -0.04 1.67 1.05 3i1qE1 ARG 28 HG3 -0.00 0.07 -0.08 -0.04 1.67 1.62 3i1qE1 ARG 28 HD2 -0.07 0.02 -0.07 -0.04 3.22 3.05 3i1qE1 ARG 28 HD3 -0.04 0.13 -0.12 -0.04 3.22 3.14 3i1qE1 ILE 29 H -0.14 0.02 0.20 -0.55 8.25 7.78 3i1qE1 ILE 29 HA 0.18 0.25 0.92 -0.75 4.18 4.78 3i1qE1 ILE 29 HB 0.01 0.03 0.01 -0.04 1.89 1.90 3i1qE1 ILE 29 HG12 -0.01 -0.01 -0.03 -0.04 1.49 1.39 3i1qE1 ILE 29 HG13 -0.00 0.14 -0.08 -0.04 1.21 1.23 3i1qE1 ILE 29 HG23 -0.07 -0.02 -0.04 -0.04 0.93 0.76 3i1qE1 ILE 29 HD13 0.06 0.01 0.11 -0.04 0.88 1.02 3i1qE1 PHE 30 H 0.26 0.24 0.21 -0.55 8.34 8.49 3i1qE1 PHE 30 HA -0.13 0.09 0.81 -0.75 4.62 4.64 3i1qE1 PHE 30 HB2 -0.15 0.02 0.05 -0.04 3.15 3.03 3i1qE1 PHE 30 HB3 -0.17 -0.01 0.04 -0.04 3.06 2.88 3i1qE1 PHE 30 HD2 -0.04 -0.04 -0.01 -0.04 7.28 7.14 3i1qE1 PHE 30 HE2 -0.01 0.10 -0.01 -0.04 7.38 7.41 3i1qE1 PHE 30 HZ -0.01 -0.02 -0.03 -0.04 7.32 7.22 3i1qE1 SER 31 H -0.18 -0.06 0.23 -0.55 8.46 7.90 3i1qE1 SER 31 HA -0.47 0.17 1.04 -0.75 4.49 4.48 3i1qE1 SER 31 HB2 -0.13 -0.14 -0.05 -0.04 3.95 3.58 3i1qE1 SER 31 HB3 -0.12 0.23 0.23 -0.04 3.93 4.23 3i1qE1 PHE 32 H -0.06 0.93 0.15 -0.55 8.34 8.81 3i1qE1 PHE 32 HA 0.02 0.84 1.16 -0.75 4.62 5.89 3i1qE1 PHE 32 HB2 0.00 -0.05 -0.65 -0.04 3.15 2.41 3i1qE1 PHE 32 HB3 0.01 -0.02 -0.16 -0.04 3.06 2.85 3i1qE1 PHE 32 HD2 0.03 -0.12 -0.55 -0.04 7.28 6.60 3i1qE1 PHE 32 HE2 0.02 0.03 -0.00 -0.04 7.38 7.39 3i1qE1 PHE 32 HZ 0.01 0.01 -0.06 -0.04 7.32 7.24 3i1qE1 THR 33 H 0.18 0.13 0.39 -0.55 8.28 8.43 3i1qE1 THR 33 HA -0.06 0.25 0.93 -0.75 4.39 4.76 3i1qE1 THR 33 HB -0.52 0.17 0.02 -0.04 4.32 3.95 3i1qE1 THR 33 HG23 -0.02 0.03 -0.32 -0.04 1.22 0.86 3i1qE1 ALA 34 H -0.02 0.64 0.11 -0.55 8.40 8.59 3i1qE1 ALA 34 HA 0.29 0.15 0.67 -0.75 4.34 4.70 3i1qE1 ALA 34 HB3 0.09 -0.02 -0.10 -0.04 1.41 1.33 3i1qE1 LEU 35 H 0.13 0.13 0.29 -0.55 8.37 8.38 3i1qE1 LEU 35 HA 0.19 0.45 1.08 -0.75 4.35 5.31 3i1qE1 LEU 35 HB2 -0.12 -0.10 0.06 -0.04 1.64 1.43 3i1qE1 LEU 35 HB3 0.02 -0.13 0.14 -0.04 1.64 1.63 3i1qE1 LEU 35 HG 0.24 0.12 -0.01 -0.04 1.64 1.95 3i1qE1 LEU 35 HD13 0.19 -0.03 -0.06 -0.04 0.93 0.98 3i1qE1 LEU 35 HD23 0.07 -0.01 -0.09 -0.04 0.89 0.82 3i1qE1 THR 36 H 0.06 0.88 0.42 -0.55 8.28 9.09 3i1qE1 THR 36 HA 0.05 0.01 0.87 -0.75 4.39 4.57 3i1qE1 THR 36 HB 0.02 -0.08 -0.01 -0.04 4.32 4.22 3i1qE1 THR 36 HG23 0.03 -0.02 -0.17 -0.04 1.22 1.01 3i1qE1 VAL 37 H 0.04 0.22 -0.00 -0.55 8.24 7.94 3i1qE1 VAL 37 HA 0.10 0.12 0.45 -0.75 4.13 4.04 3i1qE1 VAL 37 HB 0.03 0.07 -0.08 -0.04 2.12 2.10 3i1qE1 VAL 37 HG13 0.03 -0.05 -0.16 -0.04 0.97 0.75 3i1qE1 VAL 37 HG23 0.09 -0.05 -0.22 -0.04 0.95 0.73 3i1qE1 VAL 38 H 0.05 0.77 0.11 -0.55 8.24 8.61 3i1qE1 VAL 38 HA 0.02 0.23 0.88 -0.75 4.13 4.51 3i1qE1 VAL 38 HB 0.01 -0.03 0.09 -0.04 2.12 2.16 3i1qE1 VAL 38 HG13 0.01 -0.04 -0.15 -0.04 0.97 0.74 3i1qE1 VAL 38 HG23 0.02 0.13 -0.22 -0.04 0.95 0.83 3i1qE1 GLY 39 H 0.01 0.34 0.17 -0.55 8.43 8.40 3i1qE1 GLY 39 HA2 0.01 -0.09 0.28 -0.51 4.01 3.71 3i1qE1 GLY 39 HA3 0.01 0.28 0.42 -0.51 4.01 4.21 3i1qE1 ASP 40 H 0.01 0.06 0.12 -0.55 8.40 8.05 3i1qE1 ASP 40 HA 0.01 0.25 0.62 -0.75 4.63 4.76 3i1qE1 ASP 40 HB2 0.01 0.05 0.05 -0.04 2.71 2.77 3i1qE1 ASP 40 HB3 0.01 -0.02 0.07 -0.04 2.70 2.72 3i1qE1 GLY 41 H 0.01 -0.03 -0.08 -0.55 8.43 7.78 3i1qE1 GLY 41 HA2 0.02 0.20 0.11 -0.51 4.01 3.84 3i1qE1 GLY 41 HA3 0.02 0.22 0.83 -0.51 4.01 4.57 3i1qE1 ASN 42 H 0.01 -0.08 -0.10 -0.55 8.53 7.81 3i1qE1 ASN 42 HA 0.01 0.22 0.60 -0.75 4.76 4.83 3i1qE1 ASN 42 HB2 0.01 0.10 -0.24 -0.04 2.88 2.71 3i1qE1 ASN 42 HB3 0.00 -0.07 0.09 -0.04 2.79 2.77 3i1qE1 ASN 42 HD21 0.00 -0.02 0.01 -0.04 7.03 6.98 3i1qE1 ASN 42 HD22 0.00 -0.01 0.00 -0.04 7.74 7.69 3i1qE1 GLY 43 H -0.00 0.57 -0.07 -0.55 8.43 8.38 3i1qE1 GLY 43 HA2 -0.02 0.03 0.44 -0.51 4.01 3.96 3i1qE1 GLY 43 HA3 -0.01 0.17 0.99 -0.51 4.01 4.66 3i1qE1 ARG 44 H 0.00 0.16 -0.07 -0.55 8.46 8.00 3i1qE1 ARG 44 HA 0.01 0.42 0.46 -0.75 4.34 4.47 3i1qE1 ARG 44 HB2 0.01 -0.23 0.12 -0.04 1.90 1.76 3i1qE1 ARG 44 HB3 0.01 0.07 -0.03 -0.04 1.80 1.81 3i1qE1 ARG 44 HG2 0.01 0.06 -0.10 -0.04 1.67 1.59 3i1qE1 ARG 44 HG3 0.00 -0.02 0.06 -0.04 1.67 1.68 3i1qE1 ARG 44 HD2 0.01 0.02 -0.02 -0.04 3.22 3.19 3i1qE1 ARG 44 HD3 0.01 -0.03 0.00 -0.04 3.22 3.16 3i1qE1 VAL 45 H 0.01 0.34 0.23 -0.55 8.24 8.28 3i1qE1 VAL 45 HA 0.02 0.36 0.94 -0.75 4.13 4.69 3i1qE1 VAL 45 HB 0.01 -0.13 0.04 -0.04 2.12 1.99 3i1qE1 VAL 45 HG13 -0.01 0.09 -0.05 -0.04 0.97 0.95 3i1qE1 VAL 45 HG23 -0.02 0.07 0.01 -0.04 0.95 0.97 3i1qE1 GLY 46 H 0.04 0.50 0.02 -0.55 8.43 8.45 3i1qE1 GLY 46 HA2 0.12 0.11 0.81 -0.51 4.01 4.54 3i1qE1 GLY 46 HA3 0.05 0.27 0.26 -0.51 4.01 4.08 3i1qE1 PHE 47 H 0.46 0.14 0.22 -0.55 8.34 8.61 3i1qE1 PHE 47 HA -0.00 0.05 0.67 -0.75 4.62 4.59 3i1qE1 PHE 47 HB2 -0.02 0.12 0.19 -0.04 3.15 3.40 3i1qE1 PHE 47 HB3 -0.03 -0.08 0.09 -0.04 3.06 3.00 3i1qE1 PHE 47 HD2 -0.03 0.05 0.06 -0.04 7.28 7.32 3i1qE1 PHE 47 HE2 -0.03 -0.02 0.01 -0.04 7.38 7.31 3i1qE1 PHE 47 HZ -0.01 -0.04 0.01 -0.04 7.32 7.25 3i1qE1 GLY 48 H -0.04 0.35 0.20 -0.55 8.43 8.39 3i1qE1 GLY 48 HA2 -0.58 0.05 0.49 -0.51 4.01 3.46 3i1qE1 GLY 48 HA3 -0.19 -0.00 -0.11 -0.51 4.01 3.20 3i1qE1 TYR 49 H -0.08 0.08 0.11 -0.55 8.29 7.84 3i1qE1 TYR 49 HA -0.02 0.30 1.00 -0.75 4.56 5.08 3i1qE1 TYR 49 HB2 -0.00 0.00 0.06 -0.04 3.06 3.09 3i1qE1 TYR 49 HB3 -0.04 -0.14 0.25 -0.04 2.98 3.01 3i1qE1 TYR 49 HD2 0.02 0.16 -0.43 -0.04 7.15 6.86 3i1qE1 TYR 49 HE2 0.03 -0.03 -0.18 -0.04 6.85 6.64 3i1qE1 GLY 50 H -0.18 -0.02 0.13 -0.55 8.43 7.81 3i1qE1 GLY 50 HA2 -0.18 -0.06 0.42 -0.51 4.01 3.69 3i1qE1 GLY 50 HA3 -0.12 0.31 0.50 -0.51 4.01 4.18 3i1qE1 LYS 51 H -0.14 0.16 0.23 -0.55 8.42 8.11 3i1qE1 LYS 51 HA -0.14 0.19 1.08 -0.75 4.32 4.70 3i1qE1 LYS 51 HB2 -0.10 -0.03 0.12 -0.04 1.87 1.82 3i1qE1 LYS 51 HB3 -0.26 -0.04 -0.16 -0.04 1.79 1.29 3i1qE1 LYS 51 HG2 -0.14 -0.08 -0.01 -0.04 1.46 1.19 3i1qE1 LYS 51 HG3 -0.08 0.03 -0.14 -0.04 1.46 1.22 3i1qE1 LYS 51 HD2 -0.10 -0.02 -0.09 -0.04 1.69 1.45 3i1qE1 LYS 51 HD3 -0.06 0.01 -0.05 -0.04 1.68 1.53 3i1qE1 LYS 51 HE2 -0.07 0.02 -0.07 -0.04 2.99 2.83 3i1qE1 LYS 51 HE3 -0.05 -0.01 -0.07 -0.04 2.99 2.82 3i1qE1 ALA 52 H -0.03 0.42 0.37 -0.55 8.40 8.62 3i1qE1 ALA 52 HA -0.02 0.05 0.39 -0.75 4.34 4.01 3i1qE1 ALA 52 HB3 0.03 0.06 0.07 -0.04 1.41 1.53 3i1qE1 ARG 53 H 0.04 0.14 0.20 -0.55 8.46 8.29 3i1qE1 ARG 53 HA -0.15 0.12 0.94 -0.75 4.34 4.50 3i1qE1 ARG 53 HB2 -0.03 0.02 0.06 -0.04 1.90 1.91 3i1qE1 ARG 53 HB3 0.02 -0.02 0.12 -0.04 1.80 1.87 3i1qE1 ARG 53 HG2 0.02 0.01 0.07 -0.04 1.67 1.73 3i1qE1 ARG 53 HG3 -0.01 0.04 0.10 -0.04 1.67 1.76 3i1qE1 ARG 53 HD2 0.05 -0.03 -0.10 -0.04 3.22 3.10 3i1qE1 ARG 53 HD3 0.03 0.01 -0.01 -0.04 3.22 3.21 3i1qE1 GLU 54 H 0.19 0.08 0.03 -0.55 8.60 8.36 3i1qE1 GLU 54 HA 0.67 0.23 0.78 -0.75 4.29 5.21 3i1qE1 GLU 54 HB2 0.10 -0.08 0.01 -0.04 2.09 2.07 3i1qE1 GLU 54 HB3 0.09 0.03 0.03 -0.04 1.99 2.09 3i1qE1 GLU 54 HG2 0.16 0.15 -0.11 -0.04 2.34 2.50 3i1qE1 GLU 54 HG3 0.10 -0.10 -0.28 -0.04 2.34 2.03 3i1qE1 VAL 55 H -0.41 0.20 0.04 -0.55 8.24 7.53 3i1qE1 VAL 55 HA -0.15 0.03 0.15 -0.75 4.13 3.41 3i1qE1 VAL 55 HB -0.21 0.05 -0.01 -0.04 2.12 1.91 3i1qE1 VAL 55 HG13 -0.17 -0.00 -0.06 -0.04 0.97 0.70 3i1qE1 VAL 55 HG23 -0.85 0.02 0.03 -0.04 0.95 0.10 3i1qE1 PRO 56 HA -0.02 0.11 0.40 -0.51 4.44 4.42 3i1qE1 PRO 56 HB2 0.00 -0.04 0.10 -0.04 2.28 2.31 3i1qE1 PRO 56 HB3 -0.02 0.11 0.07 -0.04 2.02 2.14 3i1qE1 PRO 56 HG2 0.02 -0.02 -0.16 -0.04 2.03 1.83 3i1qE1 PRO 56 HG3 -0.01 0.13 0.00 -0.04 2.03 2.12 3i1qE1 PRO 56 HD2 -0.10 -0.11 0.01 -0.04 3.68 3.44 3i1qE1 PRO 56 HD3 -0.08 0.20 0.05 -0.04 3.65 3.78 3i1qE1 ALA 57 H 0.02 0.16 -0.07 -0.55 8.40 7.96 3i1qE1 ALA 57 HA 0.00 0.03 0.30 -0.75 4.34 3.92 3i1qE1 ALA 57 HB3 0.01 0.02 0.12 -0.04 1.41 1.52 3i1qE1 ALA 58 H 0.01 0.26 -1.76 -0.55 8.40 6.37 3i1qE1 ALA 58 HA 0.01 0.21 0.61 -0.75 4.34 4.42 3i1qE1 ALA 58 HB3 0.07 0.09 -0.19 -0.04 1.41 1.33 3i1qE1 ILE 59 H 0.01 0.49 0.18 -0.55 8.25 8.38 3i1qE1 ILE 59 HA 0.03 0.15 0.17 -0.75 4.18 3.77 3i1qE1 ILE 59 HB 0.02 -0.02 -0.01 -0.04 1.89 1.85 3i1qE1 ILE 59 HG12 -0.00 0.01 -0.09 -0.04 1.49 1.36 3i1qE1 ILE 59 HG13 0.00 0.04 -0.57 -0.04 1.21 0.64 3i1qE1 ILE 59 HG23 -0.01 0.03 0.09 -0.04 0.93 1.01 3i1qE1 ILE 59 HD13 0.01 -0.02 -0.08 -0.04 0.88 0.76 3i1qE1 GLN 60 H -0.00 0.42 -0.24 -0.55 8.47 8.10 3i1qE1 GLN 60 HA -0.00 0.09 0.60 -0.75 4.36 4.30 3i1qE1 GLN 60 HB2 -0.00 0.07 0.01 -0.04 2.15 2.18 3i1qE1 GLN 60 HB3 -0.00 -0.02 -0.07 -0.04 2.02 1.88 3i1qE1 GLN 60 HG2 -0.01 -0.01 -0.06 -0.04 2.40 2.28 3i1qE1 GLN 60 HG3 -0.00 0.02 0.01 -0.04 2.39 2.37 3i1qE1 GLN 60 HE21 -0.00 0.00 -0.05 -0.04 6.97 6.87 3i1qE1 GLN 60 HE22 -0.01 0.01 -0.05 -0.04 7.69 7.61 3i1qE1 LYS 61 H -0.01 0.14 -0.51 -0.55 8.42 7.49 3i1qE1 LYS 61 HA -0.02 -0.05 0.41 -0.75 4.32 3.90 3i1qE1 LYS 61 HB2 -0.01 0.31 0.04 -0.04 1.87 2.17 3i1qE1 LYS 61 HB3 -0.04 0.07 0.00 -0.04 1.79 1.78 3i1qE1 LYS 61 HG2 -0.04 -0.10 0.15 -0.04 1.46 1.43 3i1qE1 LYS 61 HG3 -0.02 -0.10 0.12 -0.04 1.46 1.42 3i1qE1 LYS 61 HD2 -0.02 0.24 0.22 -0.04 1.69 2.09 3i1qE1 LYS 61 HD3 -0.02 -0.10 0.12 -0.04 1.68 1.64 3i1qE1 LYS 61 HE2 -0.01 -0.08 0.05 -0.04 2.99 2.91 3i1qE1 LYS 61 HE3 -0.01 0.04 0.14 -0.04 2.99 3.12 3i1qE1 ALA 62 H -0.01 -0.12 -1.47 -0.55 8.40 6.26 3i1qE1 ALA 62 HA -0.01 0.29 0.60 -0.75 4.34 4.46 3i1qE1 ALA 62 HB3 0.04 0.12 0.05 -0.04 1.41 1.57 3i1qE1 MET 63 H -0.01 0.27 -0.01 -0.55 8.47 8.18 3i1qE1 MET 63 HA -0.01 0.04 0.52 -0.75 4.52 4.33 3i1qE1 MET 63 HB2 -0.01 0.15 0.22 -0.04 2.15 2.47 3i1qE1 MET 63 HB3 -0.01 -0.03 0.00 -0.04 2.03 1.96 3i1qE1 MET 63 HG2 0.00 0.09 0.16 -0.04 2.63 2.83 3i1qE1 MET 63 HG3 -0.00 -0.03 0.03 -0.04 2.56 2.52 3i1qE1 MET 63 HE3 0.01 -0.02 -0.10 -0.04 2.10 1.95 3i1qE1 GLU 64 H -0.02 0.40 -0.18 -0.55 8.60 8.25 3i1qE1 GLU 64 HA -0.02 0.02 0.28 -0.75 4.29 3.82 3i1qE1 GLU 64 HB2 -0.02 0.01 0.05 -0.04 2.09 2.09 3i1qE1 GLU 64 HB3 -0.03 0.11 -0.04 -0.04 1.99 1.99 3i1qE1 GLU 64 HG2 -0.02 -0.02 0.02 -0.04 2.34 2.27 3i1qE1 GLU 64 HG3 -0.02 -0.02 -0.01 -0.04 2.34 2.25 3i1qE1 LYS 65 H -0.05 0.21 -0.60 -0.55 8.42 7.43 3i1qE1 LYS 65 HA -0.08 0.05 0.51 -0.75 4.32 4.04 3i1qE1 LYS 65 HB2 -0.13 -0.05 -0.02 -0.04 1.87 1.63 3i1qE1 LYS 65 HB3 -0.18 -0.02 0.12 -0.04 1.79 1.66 3i1qE1 LYS 65 HG2 -0.06 0.03 -0.09 -0.04 1.46 1.30 3i1qE1 LYS 65 HG3 -0.07 -0.02 -0.17 -0.04 1.46 1.17 3i1qE1 LYS 65 HD2 -0.07 -0.05 0.00 -0.04 1.69 1.53 3i1qE1 LYS 65 HD3 -0.06 0.02 -0.07 -0.04 1.68 1.53 3i1qE1 LYS 65 HE2 -0.05 -0.07 0.01 -0.04 2.99 2.83 3i1qE1 LYS 65 HE3 -0.04 -0.03 -0.00 -0.04 2.99 2.88 3i1qE1 ALA 66 H -0.05 0.12 -0.65 -0.55 8.40 7.27 3i1qE1 ALA 66 HA -0.05 0.05 -0.26 -0.75 4.34 3.33 3i1qE1 ALA 66 HB3 -0.00 -0.03 0.05 -0.04 1.41 1.39 3i1qE1 ARG 67 H -0.02 0.45 -0.08 -0.55 8.46 8.26 3i1qE1 ARG 67 HA -0.00 -0.03 0.33 -0.75 4.34 3.88 3i1qE1 ARG 67 HB2 -0.01 -0.06 0.05 -0.04 1.90 1.85 3i1qE1 ARG 67 HB3 -0.00 -0.06 -0.01 -0.04 1.80 1.69 3i1qE1 ARG 67 HG2 -0.01 0.45 0.03 -0.04 1.67 2.09 3i1qE1 ARG 67 HG3 -0.01 -0.09 -0.06 -0.04 1.67 1.47 3i1qE1 ARG 67 HD2 -0.00 -0.02 -0.04 -0.04 3.22 3.11 3i1qE1 ARG 67 HD3 -0.00 0.01 -0.05 -0.04 3.22 3.14 3i1qE1 ARG 68 H -0.02 0.16 -0.17 -0.55 8.46 7.88 3i1qE1 ARG 68 HA -0.00 0.03 0.50 -0.75 4.34 4.11 3i1qE1 ARG 68 HB2 -0.02 0.06 0.00 -0.04 1.90 1.90 3i1qE1 ARG 68 HB3 -0.01 -0.09 0.14 -0.04 1.80 1.81 3i1qE1 ARG 68 HG2 -0.02 0.16 0.10 -0.04 1.67 1.87 3i1qE1 ARG 68 HG3 -0.02 -0.03 0.03 -0.04 1.67 1.62 3i1qE1 ARG 68 HD2 -0.01 -0.02 -0.00 -0.04 3.22 3.15 3i1qE1 ARG 68 HD3 -0.00 0.01 -0.09 -0.04 3.22 3.10 3i1qE1 ASN 69 H 0.00 0.05 0.11 -0.55 8.53 8.15 3i1qE1 ASN 69 HA 0.03 -0.06 0.30 -0.75 4.76 4.27 3i1qE1 ASN 69 HB2 -0.04 -0.15 -0.10 -0.04 2.88 2.55 3i1qE1 ASN 69 HB3 -0.06 0.59 0.03 -0.04 2.79 3.31 3i1qE1 ASN 69 HD21 0.13 -0.06 0.05 -0.04 7.03 7.11 3i1qE1 ASN 69 HD22 0.02 -0.05 0.05 -0.04 7.74 7.72 3i1qE1 MET 70 H 0.02 -0.05 -0.41 -0.55 8.47 7.49 3i1qE1 MET 70 HA 0.06 0.11 0.38 -0.75 4.52 4.31 3i1qE1 MET 70 HB2 0.02 0.42 -0.00 -0.04 2.15 2.54 3i1qE1 MET 70 HB3 0.02 -0.12 0.04 -0.04 2.03 1.93 3i1qE1 MET 70 HG2 0.02 -0.05 -0.22 -0.04 2.63 2.33 3i1qE1 MET 70 HG3 0.03 -0.01 -0.18 -0.04 2.56 2.36 3i1qE1 MET 70 HE3 0.01 0.04 -0.01 -0.04 2.10 2.10 3i1qE1 ILE 71 H 0.04 0.28 0.10 -0.55 8.25 8.12 3i1qE1 ILE 71 HA 0.02 0.19 0.89 -0.75 4.18 4.52 3i1qE1 ILE 71 HB 0.04 0.06 -0.06 -0.04 1.89 1.89 3i1qE1 ILE 71 HG12 0.01 -0.04 0.13 -0.04 1.49 1.55 3i1qE1 ILE 71 HG13 0.02 0.02 0.08 -0.04 1.21 1.29 3i1qE1 ILE 71 HG23 0.01 0.04 -0.19 -0.04 0.93 0.74 3i1qE1 ILE 71 HD13 0.02 -0.01 -0.01 -0.04 0.88 0.85 3i1qE1 ASN 72 H 0.01 0.16 0.13 -0.55 8.53 8.28 3i1qE1 ASN 72 HA 0.00 0.07 0.68 -0.75 4.76 4.75 3i1qE1 ASN 72 HB2 0.00 0.02 0.09 -0.04 2.88 2.95 3i1qE1 ASN 72 HB3 -0.00 0.06 -0.06 -0.04 2.79 2.76 3i1qE1 ASN 72 HD21 0.01 0.00 -0.02 -0.04 7.03 6.98 3i1qE1 ASN 72 HD22 0.00 0.01 -0.01 -0.04 7.74 7.71 3i1qE1 VAL 73 H -0.01 0.08 -0.01 -0.55 8.24 7.75 3i1qE1 VAL 73 HA -0.03 0.39 0.85 -0.75 4.13 4.58 3i1qE1 VAL 73 HB -0.03 -0.06 0.14 -0.04 2.12 2.12 3i1qE1 VAL 73 HG13 -0.06 -0.01 -0.10 -0.04 0.97 0.75 3i1qE1 VAL 73 HG23 -0.04 0.01 -0.12 -0.04 0.95 0.76 3i1qE1 ALA 74 H -0.03 0.42 0.06 -0.55 8.40 8.30 3i1qE1 ALA 74 HA -0.01 0.08 0.51 -0.75 4.34 4.16 3i1qE1 ALA 74 HB3 -0.00 0.01 -0.08 -0.04 1.41 1.29 3i1qE1 LEU 75 H -0.02 0.36 -0.02 -0.55 8.37 8.14 3i1qE1 LEU 75 HA -0.05 0.03 0.28 -0.75 4.35 3.85 3i1qE1 LEU 75 HB2 -0.02 0.07 -0.04 -0.04 1.64 1.61 3i1qE1 LEU 75 HB3 -0.02 -0.12 -0.11 -0.04 1.64 1.34 3i1qE1 LEU 75 HG -0.05 -0.01 -0.24 -0.04 1.64 1.30 3i1qE1 LEU 75 HD13 -0.03 0.00 -0.16 -0.04 0.93 0.70 3i1qE1 LEU 75 HD23 -0.02 -0.05 -0.28 -0.04 0.89 0.50 3i1qE1 ASN 76 H -0.03 0.31 0.08 -0.55 8.53 8.35 3i1qE1 ASN 76 HA -0.00 0.09 0.63 -0.75 4.76 4.72 3i1qE1 ASN 76 HB2 0.00 0.00 0.11 -0.04 2.88 2.95 3i1qE1 ASN 76 HB3 -0.01 -0.05 0.15 -0.04 2.79 2.84 3i1qE1 ASN 76 HD21 0.01 0.01 -0.09 -0.04 7.03 6.92 3i1qE1 ASN 76 HD22 0.01 -0.01 -0.07 -0.04 7.74 7.62 3i1qE1 ASN 77 H -0.00 0.21 -0.06 -0.55 8.53 8.13 3i1qE1 ASN 77 HA 0.00 0.04 0.37 -0.75 4.76 4.41 3i1qE1 ASN 77 HB2 0.00 -0.02 0.09 -0.04 2.88 2.91 3i1qE1 ASN 77 HB3 -0.00 0.24 0.62 -0.04 2.79 3.61 3i1qE1 ASN 77 HD21 0.00 0.01 -0.09 -0.04 7.03 6.90 3i1qE1 ASN 77 HD22 0.00 -0.04 0.00 -0.04 7.74 7.67 3i1qE1 GLY 78 H -0.00 0.18 -0.15 -0.55 8.43 7.92 3i1qE1 GLY 78 HA2 0.01 0.07 0.24 -0.51 4.01 3.82 3i1qE1 GLY 78 HA3 0.02 0.13 0.46 -0.51 4.01 4.11 3i1qE1 THR 79 H -0.02 0.20 0.05 -0.55 8.28 7.97 3i1qE1 THR 79 HA -0.03 -0.06 0.47 -0.75 4.39 4.02 3i1qE1 THR 79 HB -0.00 -0.02 -0.05 -0.04 4.32 4.21 3i1qE1 THR 79 HG23 0.00 0.02 -0.47 -0.04 1.22 0.74 3i1qE1 LEU 80 H -0.07 0.12 0.06 -0.55 8.37 7.93 3i1qE1 LEU 80 HA -0.13 -0.01 0.47 -0.75 4.35 3.93 3i1qE1 LEU 80 HB2 -0.09 0.01 0.21 -0.04 1.64 1.73 3i1qE1 LEU 80 HB3 -0.13 0.15 -0.25 -0.04 1.64 1.36 3i1qE1 LEU 80 HG -0.16 0.07 0.01 -0.04 1.64 1.52 3i1qE1 LEU 80 HD13 -0.19 0.05 0.07 -0.04 0.93 0.82 3i1qE1 LEU 80 HD23 -0.12 -0.03 0.05 -0.04 0.89 0.75 3i1qE1 GLN 81 H -0.12 0.09 0.22 -0.55 8.47 8.12 3i1qE1 GLN 81 HA -0.02 0.11 0.56 -0.75 4.36 4.25 3i1qE1 GLN 81 HB2 0.02 -0.04 0.14 -0.04 2.15 2.23 3i1qE1 GLN 81 HB3 0.01 -0.00 0.14 -0.04 2.02 2.13 3i1qE1 GLN 81 HG2 -0.01 0.03 0.02 -0.04 2.40 2.40 3i1qE1 GLN 81 HG3 -0.04 -0.18 0.16 -0.04 2.39 2.28 3i1qE1 GLN 81 HE21 -0.46 -0.01 0.01 -0.04 6.97 6.47 3i1qE1 GLN 81 HE22 -0.06 -0.04 0.09 -0.04 7.69 7.65 3i1qE1 HIS 82 H -0.27 0.08 0.03 -0.55 8.41 7.70 3i1qE1 HIS 82 HA -0.00 0.20 0.81 -0.75 4.63 4.88 3i1qE1 HIS 82 HB2 0.01 0.08 0.07 -0.04 3.26 3.38 3i1qE1 HIS 82 HB3 0.00 -0.03 -0.01 -0.04 3.20 3.11 3i1qE1 HIS 82 HD2 -0.01 0.28 -0.75 -0.04 6.97 6.43 3i1qE1 HIS 82 HE1 -0.01 -0.10 0.03 -0.04 7.75 7.63 3i1qE1 PRO 83 HA -0.15 0.05 0.32 -0.51 4.44 4.16 3i1qE1 PRO 83 HB2 0.00 0.13 0.08 -0.04 2.28 2.45 3i1qE1 PRO 83 HB3 -0.01 -0.08 0.22 -0.04 2.02 2.10 3i1qE1 PRO 83 HG2 0.18 0.00 0.17 -0.04 2.03 2.34 3i1qE1 PRO 83 HG3 0.17 0.02 0.13 -0.04 2.03 2.31 3i1qE1 PRO 83 HD2 0.15 0.07 0.23 -0.04 3.68 4.08 3i1qE1 PRO 83 HD3 0.08 0.11 0.13 -0.04 3.65 3.93 3i1qE1 VAL 84 H -0.19 0.17 0.07 -0.55 8.24 7.75 3i1qE1 VAL 84 HA 0.12 0.13 0.79 -0.75 4.13 4.41 3i1qE1 VAL 84 HB -0.02 -0.04 -0.13 -0.04 2.12 1.89 3i1qE1 VAL 84 HG13 -0.15 -0.00 0.12 -0.04 0.97 0.89 3i1qE1 VAL 84 HG23 0.01 -0.06 -0.35 -0.04 0.95 0.51 3i1qE1 LYS 85 H 0.07 0.17 0.18 -0.55 8.42 8.29 3i1qE1 LYS 85 HA 0.02 0.16 1.04 -0.75 4.32 4.79 3i1qE1 LYS 85 HB2 0.45 -0.00 -0.03 -0.04 1.87 2.25 3i1qE1 LYS 85 HB3 0.17 -0.04 0.09 -0.04 1.79 1.98 3i1qE1 LYS 85 HG2 0.14 -0.07 -0.12 -0.04 1.46 1.37 3i1qE1 LYS 85 HG3 0.21 0.35 0.29 -0.04 1.46 2.27 3i1qE1 LYS 85 HD2 0.19 -0.02 -0.05 -0.04 1.69 1.76 3i1qE1 LYS 85 HD3 0.45 -0.01 0.01 -0.04 1.68 2.09 3i1qE1 LYS 85 HE2 0.23 0.01 -0.01 -0.04 2.99 3.18 3i1qE1 LYS 85 HE3 0.11 -0.03 -0.03 -0.04 2.99 3.00 3i1qE1 GLY 86 H 0.04 0.64 0.34 -0.55 8.43 8.89 3i1qE1 GLY 86 HA2 0.03 0.04 0.58 -0.51 4.01 4.16 3i1qE1 GLY 86 HA3 0.01 0.07 0.33 -0.51 4.01 3.91 3i1qE1 VAL 87 H 0.03 0.20 0.24 -0.55 8.24 8.16 3i1qE1 VAL 87 HA 0.04 0.15 1.10 -0.75 4.13 4.67 3i1qE1 VAL 87 HB 0.03 -0.01 0.06 -0.04 2.12 2.16 3i1qE1 VAL 87 HG13 0.05 -0.05 -0.18 -0.04 0.97 0.75 3i1qE1 VAL 87 HG23 0.01 -0.02 -0.09 -0.04 0.95 0.82 3i1qE1 HIS 88 H 0.07 0.48 0.13 -0.55 8.41 8.54 3i1qE1 HIS 88 HA -0.01 0.04 0.53 -0.75 4.63 4.44 3i1qE1 HIS 88 HB2 -0.05 0.12 -0.41 -0.04 3.26 2.89 3i1qE1 HIS 88 HB3 -0.04 -0.09 0.02 -0.04 3.20 3.04 3i1qE1 HIS 88 HD2 -0.05 0.09 0.03 -0.04 6.97 7.01 3i1qE1 HIS 88 HE1 0.00 -0.02 -0.04 -0.04 7.75 7.65 3i1qE1 THR 89 H -0.15 0.20 0.09 -0.55 8.28 7.88 3i1qE1 THR 89 HA -0.04 0.09 0.36 -0.75 4.39 4.04 3i1qE1 THR 89 HB 0.10 0.12 0.20 -0.04 4.32 4.69 3i1qE1 THR 89 HG23 0.02 0.02 0.03 -0.04 1.22 1.25 3i1qE1 GLY 90 H 0.04 0.15 0.20 -0.55 8.43 8.27 3i1qE1 GLY 90 HA2 0.02 0.17 0.65 -0.51 4.01 4.35 3i1qE1 GLY 90 HA3 0.03 -0.03 0.38 -0.51 4.01 3.88 3i1qE1 SER 91 H 0.05 0.22 -0.85 -0.55 8.46 7.34 3i1qE1 SER 91 HA 0.03 0.28 0.75 -0.75 4.49 4.80 3i1qE1 SER 91 HB2 0.06 -0.04 -0.02 -0.04 3.95 3.91 3i1qE1 SER 91 HB3 0.00 0.07 -0.28 -0.04 3.93 3.69 3i1qE1 ARG 92 H 0.05 0.56 0.03 -0.55 8.46 8.54 3i1qE1 ARG 92 HA 0.05 0.17 0.90 -0.75 4.34 4.71 3i1qE1 ARG 92 HB2 0.21 -0.10 0.08 -0.04 1.90 2.04 3i1qE1 ARG 92 HB3 0.14 0.08 -0.01 -0.04 1.80 1.97 3i1qE1 ARG 92 HG2 0.07 -0.05 -0.26 -0.04 1.67 1.38 3i1qE1 ARG 92 HG3 0.09 -0.02 -0.10 -0.04 1.67 1.61 3i1qE1 ARG 92 HD2 0.06 0.04 -0.19 -0.04 3.22 3.09 3i1qE1 ARG 92 HD3 0.04 0.01 -0.23 -0.04 3.22 2.99 3i1qE1 VAL 93 H -0.01 0.33 0.23 -0.55 8.24 8.24 3i1qE1 VAL 93 HA -0.18 -0.09 0.65 -0.75 4.13 3.76 3i1qE1 VAL 93 HB -0.05 0.12 0.01 -0.04 2.12 2.16 3i1qE1 VAL 93 HG13 -0.12 -0.03 -0.17 -0.04 0.97 0.61 3i1qE1 VAL 93 HG23 -0.08 -0.03 -0.03 -0.04 0.95 0.77 3i1qE1 PHE 94 H -0.24 0.21 0.18 -0.55 8.34 7.94 3i1qE1 PHE 94 HA -0.06 0.11 0.37 -0.75 4.62 4.29 3i1qE1 PHE 94 HB2 0.04 0.02 0.14 -0.04 3.15 3.30 3i1qE1 PHE 94 HB3 -0.07 0.03 0.12 -0.04 3.06 3.09 3i1qE1 PHE 94 HD2 0.03 -0.08 -0.14 -0.04 7.28 7.06 3i1qE1 PHE 94 HE2 0.04 -0.06 -0.14 -0.04 7.38 7.19 3i1qE1 PHE 94 HZ 0.04 -0.11 0.01 -0.04 7.32 7.22 3i1qE1 MET 95 H -0.84 0.36 0.09 -0.55 8.47 7.53 3i1qE1 MET 95 HA -0.38 0.11 0.99 -0.75 4.52 4.48 3i1qE1 MET 95 HB2 -0.26 0.07 0.14 -0.04 2.15 2.06 3i1qE1 MET 95 HB3 -0.23 -0.05 0.01 -0.04 2.03 1.72 3i1qE1 MET 95 HG2 -0.30 0.17 0.20 -0.04 2.63 2.65 3i1qE1 MET 95 HG3 -0.26 -0.15 0.14 -0.04 2.56 2.24 3i1qE1 MET 95 HE3 -0.14 -0.03 0.03 -0.04 2.10 1.93 3i1qE1 GLN 96 H -0.20 0.12 0.07 -0.55 8.47 7.92 3i1qE1 GLN 96 HA -0.10 0.16 0.90 -0.75 4.36 4.56 3i1qE1 GLN 96 HB2 0.01 0.62 0.25 -0.04 2.15 2.99 3i1qE1 GLN 96 HB3 0.02 -0.06 0.07 -0.04 2.02 2.01 3i1qE1 GLN 96 HG2 0.36 -0.01 -0.11 -0.04 2.40 2.60 3i1qE1 GLN 96 HG3 0.17 0.01 0.06 -0.04 2.39 2.58 3i1qE1 GLN 96 HE21 0.21 -0.05 0.07 -0.04 6.97 7.16 3i1qE1 GLN 96 HE22 0.59 0.07 0.07 -0.04 7.69 8.37 3i1qE1 PRO 97 HA -0.05 0.16 0.66 -0.51 4.44 4.70 3i1qE1 PRO 97 HB2 0.01 0.17 0.22 -0.04 2.28 2.63 3i1qE1 PRO 97 HB3 -0.00 -0.13 -0.43 -0.04 2.02 1.42 3i1qE1 PRO 97 HG2 0.03 -0.07 0.18 -0.04 2.03 2.13 3i1qE1 PRO 97 HG3 0.06 0.03 0.13 -0.04 2.03 2.21 3i1qE1 PRO 97 HD2 0.05 0.08 0.12 -0.04 3.68 3.89 3i1qE1 PRO 97 HD3 0.05 0.12 0.20 -0.04 3.65 3.98 3i1qE1 ALA 98 H 0.01 0.12 0.15 -0.55 8.40 8.13 3i1qE1 ALA 98 HA 0.01 0.00 0.34 -0.75 4.34 3.94 3i1qE1 ALA 98 HB3 0.02 -0.04 -0.01 -0.04 1.41 1.34 3i1qE1 SER 99 H 0.01 0.01 0.08 -0.55 8.46 8.01 3i1qE1 SER 99 HA 0.01 0.24 0.80 -0.75 4.49 4.78 3i1qE1 SER 99 HB2 0.01 -0.09 0.22 -0.04 3.95 4.05 3i1qE1 SER 99 HB3 0.01 0.02 0.04 -0.04 3.93 3.96 3i1qE1 GLU 100 H 0.01 0.18 0.15 -0.55 8.60 8.39 3i1qE1 GLU 100 HA 0.01 0.25 1.03 -0.75 4.29 4.83 3i1qE1 GLU 100 HB2 0.02 -0.01 -0.18 -0.04 2.09 1.87 3i1qE1 GLU 100 HB3 0.02 0.02 0.04 -0.04 1.99 2.02 3i1qE1 GLU 100 HG2 0.02 0.03 0.07 -0.04 2.34 2.42 3i1qE1 GLU 100 HG3 0.01 -0.01 0.12 -0.04 2.34 2.42 3i1qE1 GLY 101 H 0.01 0.13 0.19 -0.55 8.43 8.21 3i1qE1 GLY 101 HA2 0.01 0.20 0.84 -0.51 4.01 4.55 3i1qE1 GLY 101 HA3 0.01 0.02 0.33 -0.51 4.01 3.86 3i1qE1 THR 102 H 0.01 -0.11 0.10 -0.55 8.28 7.74 3i1qE1 THR 102 HA 0.01 0.24 0.87 -0.75 4.39 4.75 3i1qE1 THR 102 HB 0.01 -0.08 0.04 -0.04 4.32 4.24 3i1qE1 THR 102 HG23 0.01 0.04 -0.20 -0.04 1.22 1.03 3i1qE1 GLY 103 H 0.02 0.01 0.00 -0.55 8.43 7.91 3i1qE1 GLY 103 HA2 0.03 -0.06 0.27 -0.51 4.01 3.74 3i1qE1 GLY 103 HA3 0.03 0.27 0.85 -0.51 4.01 4.65 3i1qE1 ILE 104 H 0.04 0.05 0.04 -0.55 8.25 7.83 3i1qE1 ILE 104 HA -0.02 -0.04 0.30 -0.75 4.18 3.66 3i1qE1 ILE 104 HB -0.05 -0.03 0.10 -0.04 1.89 1.87 3i1qE1 ILE 104 HG12 -0.05 0.02 -0.29 -0.04 1.49 1.13 3i1qE1 ILE 104 HG13 -0.16 0.01 -0.12 -0.04 1.21 0.90 3i1qE1 ILE 104 HG23 0.15 0.02 -0.17 -0.04 0.93 0.88 3i1qE1 ILE 104 HD13 -0.06 0.00 -0.00 -0.04 0.88 0.78 3i1qE1 ILE 105 H -0.02 0.37 0.03 -0.55 8.25 8.09 3i1qE1 ILE 105 HA -0.01 0.24 1.01 -0.75 4.18 4.67 3i1qE1 ILE 105 HB 0.00 -0.01 -0.01 -0.04 1.89 1.83 3i1qE1 ILE 105 HG12 0.00 0.00 0.08 -0.04 1.49 1.53 3i1qE1 ILE 105 HG13 -0.00 -0.01 0.33 -0.04 1.21 1.48 3i1qE1 ILE 105 HG23 0.01 -0.03 -0.23 -0.04 0.93 0.64 3i1qE1 ILE 105 HD13 0.01 -0.02 0.02 -0.04 0.88 0.85 3i1qE1 ALA 106 H -0.02 0.34 0.14 -0.55 8.40 8.32 3i1qE1 ALA 106 HA -0.02 0.02 0.44 -0.75 4.34 4.03 3i1qE1 ALA 106 HB3 -0.05 0.02 -0.07 -0.04 1.41 1.26 3i1qE1 GLY 107 H -0.02 0.03 0.03 -0.55 8.43 7.93 3i1qE1 GLY 107 HA2 -0.01 -0.01 0.10 -0.51 4.01 3.58 3i1qE1 GLY 107 HA3 -0.01 -0.03 0.34 -0.51 4.01 3.80 3i1qE1 GLY 108 H -0.01 0.03 0.10 -0.55 8.43 8.01 3i1qE1 GLY 108 HA2 -0.01 0.03 0.56 -0.51 4.01 4.08 3i1qE1 GLY 108 HA3 -0.01 -0.03 0.32 -0.51 4.01 3.78 3i1qE1 ALA 109 H -0.01 0.10 0.21 -0.55 8.40 8.15 3i1qE1 ALA 109 HA -0.02 0.01 0.33 -0.75 4.34 3.91 3i1qE1 ALA 109 HB3 -0.03 0.01 0.03 -0.04 1.41 1.38 3i1qE1 MET 110 H -0.05 0.15 0.12 -0.55 8.47 8.15 3i1qE1 MET 110 HA -0.07 -0.10 0.31 -0.75 4.52 3.91 3i1qE1 MET 110 HB2 -0.06 0.19 -0.14 -0.04 2.15 2.09 3i1qE1 MET 110 HB3 -0.08 0.01 0.13 -0.04 2.03 2.04 3i1qE1 MET 110 HG2 -0.08 -0.12 0.03 -0.04 2.63 2.42 3i1qE1 MET 110 HG3 -0.06 0.03 -0.22 -0.04 2.56 2.26 3i1qE1 MET 110 HE3 -0.08 -0.02 -0.05 -0.04 2.10 1.91 3i1qE1 ARG 111 H -0.04 -0.32 -1.08 -0.55 8.46 6.47 3i1qE1 ARG 111 HA -0.06 0.12 0.44 -0.75 4.34 4.09 3i1qE1 ARG 111 HB2 -0.03 0.06 0.07 -0.04 1.90 1.96 3i1qE1 ARG 111 HB3 -0.02 0.26 -0.01 -0.04 1.80 1.98 3i1qE1 ARG 111 HG2 -0.01 -0.08 0.10 -0.04 1.67 1.63 3i1qE1 ARG 111 HG3 -0.01 0.06 0.12 -0.04 1.67 1.79 3i1qE1 ARG 111 HD2 -0.00 -0.06 0.04 -0.04 3.22 3.15 3i1qE1 ARG 111 HD3 -0.01 0.06 0.08 -0.04 3.22 3.32 3i1qE1 ALA 112 H -0.03 -0.40 0.04 -0.55 8.40 7.46 3i1qE1 ALA 112 HA -0.01 0.34 0.77 -0.75 4.34 4.69 3i1qE1 ALA 112 HB3 -0.01 0.06 0.06 -0.04 1.41 1.48 3i1qE1 VAL 113 H -0.04 -0.30 0.07 -0.55 8.24 7.43 3i1qE1 VAL 113 HA -0.02 0.39 0.80 -0.75 4.13 4.55 3i1qE1 VAL 113 HB -0.04 0.13 -0.03 -0.04 2.12 2.14 3i1qE1 VAL 113 HG13 -0.03 -0.02 -0.08 -0.04 0.97 0.80 3i1qE1 VAL 113 HG23 -0.08 -0.04 -0.25 -0.04 0.95 0.54 3i1qE1 LEU 114 H -0.07 -0.13 -0.21 -0.55 8.37 7.42 3i1qE1 LEU 114 HA -0.09 0.16 0.48 -0.75 4.35 4.15 3i1qE1 LEU 114 HB2 -0.09 0.16 -0.20 -0.04 1.64 1.47 3i1qE1 LEU 114 HB3 -0.12 0.08 -0.08 -0.04 1.64 1.48 3i1qE1 LEU 114 HG -0.11 0.02 -0.02 -0.04 1.64 1.50 3i1qE1 LEU 114 HD13 -0.10 -0.03 -0.08 -0.04 0.93 0.68 3i1qE1 LEU 114 HD23 -0.11 0.06 0.00 -0.04 0.89 0.80 3i1qE1 GLU 115 H -0.07 -0.14 -0.68 -0.55 8.60 7.16 3i1qE1 GLU 115 HA -0.29 0.26 0.47 -0.75 4.29 3.98 3i1qE1 GLU 115 HB2 -0.07 -0.03 -0.13 -0.04 2.09 1.81 3i1qE1 GLU 115 HB3 -0.03 0.04 -0.30 -0.04 1.99 1.66 3i1qE1 GLU 115 HG2 0.08 -0.01 0.04 -0.04 2.34 2.41 3i1qE1 GLU 115 HG3 0.04 0.02 0.01 -0.04 2.34 2.37 3i1qE1 VAL 116 H -0.04 -0.07 -0.66 -0.55 8.24 6.92 3i1qE1 VAL 116 HA 0.02 0.24 0.65 -0.75 4.13 4.28 3i1qE1 VAL 116 HB 0.01 0.01 -0.20 -0.04 2.12 1.90 3i1qE1 VAL 116 HG13 0.01 0.04 -0.01 -0.04 0.97 0.96 3i1qE1 VAL 116 HG23 -0.00 -0.05 -0.23 -0.04 0.95 0.61 3i1qE1 ALA 117 H -0.04 0.25 -0.29 -0.55 8.40 7.77 3i1qE1 ALA 117 HA -0.01 0.21 0.22 -0.75 4.34 4.00 3i1qE1 ALA 117 HB3 -0.05 0.01 0.04 -0.04 1.41 1.37 3i1qE1 GLY 118 H -0.02 0.07 -1.34 -0.55 8.43 6.60 3i1qE1 GLY 118 HA2 0.10 0.12 0.03 -0.51 4.01 3.75 3i1qE1 GLY 118 HA3 0.04 0.08 0.02 -0.51 4.01 3.64 3i1qE1 VAL 119 H -0.07 0.03 -0.65 -0.55 8.24 7.00 3i1qE1 VAL 119 HA 0.00 0.15 0.10 -0.75 4.13 3.63 3i1qE1 VAL 119 HB -0.05 -0.25 -0.12 -0.04 2.12 1.66 3i1qE1 VAL 119 HG13 -0.07 0.02 -0.20 -0.04 0.97 0.69 3i1qE1 VAL 119 HG23 -0.11 0.02 -0.13 -0.04 0.95 0.69 3i1qE1 HIS 120 H 0.05 0.65 0.37 -0.55 8.41 8.93 3i1qE1 HIS 120 HA -0.02 0.06 0.94 -0.75 4.63 4.86 3i1qE1 HIS 120 HB2 -0.01 0.11 0.06 -0.04 3.26 3.38 3i1qE1 HIS 120 HB3 -0.01 -0.08 0.02 -0.04 3.20 3.09 3i1qE1 HIS 120 HD2 -0.01 -0.08 -0.06 -0.04 6.97 6.77 3i1qE1 HIS 120 HE1 -0.01 0.10 -0.08 -0.04 7.75 7.72 3i1qE1 ASN 121 H -0.02 0.11 0.12 -0.55 8.53 8.20 3i1qE1 ASN 121 HA 0.03 -0.23 0.30 -0.75 4.76 4.10 3i1qE1 ASN 121 HB2 0.01 -0.13 -0.20 -0.04 2.88 2.52 3i1qE1 ASN 121 HB3 0.03 0.12 0.43 -0.04 2.79 3.33 3i1qE1 ASN 121 HD21 0.01 -0.08 -0.12 -0.04 7.03 6.79 3i1qE1 ASN 121 HD22 0.02 -0.09 0.05 -0.04 7.74 7.68 3i1qE1 VAL 122 H -0.04 -0.04 0.09 -0.55 8.24 7.70 3i1qE1 VAL 122 HA -0.02 0.35 0.15 -0.75 4.13 3.86 3i1qE1 VAL 122 HB -0.06 0.11 0.00 -0.04 2.12 2.13 3i1qE1 VAL 122 HG13 -0.06 0.05 0.18 -0.04 0.97 1.10 3i1qE1 VAL 122 HG23 -0.09 -0.05 -0.05 -0.04 0.95 0.72 3i1qE1 LEU 123 H -0.01 0.17 0.07 -0.55 8.37 8.06 3i1qE1 LEU 123 HA -0.01 0.24 1.08 -0.75 4.35 4.91 3i1qE1 LEU 123 HB2 0.04 -0.01 0.03 -0.04 1.64 1.65 3i1qE1 LEU 123 HB3 0.02 -0.00 0.10 -0.04 1.64 1.71 3i1qE1 LEU 123 HG 0.01 0.10 -0.05 -0.04 1.64 1.65 3i1qE1 LEU 123 HD13 0.04 -0.02 0.01 -0.04 0.93 0.91 3i1qE1 LEU 123 HD23 0.02 -0.02 -0.01 -0.04 0.89 0.84 3i1qE1 ALA 124 H -0.01 0.39 0.29 -0.55 8.40 8.52 3i1qE1 ALA 124 HA 0.05 0.21 1.01 -0.75 4.34 4.85 3i1qE1 ALA 124 HB3 -0.10 -0.01 0.08 -0.04 1.41 1.33 3i1qE1 LYS 125 H 0.03 0.50 0.25 -0.55 8.42 8.64 3i1qE1 LYS 125 HA -0.04 -0.09 0.30 -0.75 4.32 3.74 3i1qE1 LYS 125 HB2 0.06 0.20 0.24 -0.04 1.87 2.33 3i1qE1 LYS 125 HB3 0.15 -0.02 0.09 -0.04 1.79 1.98 3i1qE1 LYS 125 HG2 0.07 0.19 0.02 -0.04 1.46 1.69 3i1qE1 LYS 125 HG3 0.02 -0.10 0.16 -0.04 1.46 1.51 3i1qE1 LYS 125 HD2 0.06 0.00 0.05 -0.04 1.69 1.76 3i1qE1 LYS 125 HD3 0.11 -0.02 0.01 -0.04 1.68 1.74 3i1qE1 LYS 125 HE2 0.04 -0.05 0.04 -0.04 2.99 2.97 3i1qE1 LYS 125 HE3 0.05 -0.03 0.01 -0.04 2.99 2.98 3i1qE1 ALA 126 H -0.13 0.07 0.17 -0.55 8.40 7.96 3i1qE1 ALA 126 HA -0.64 0.00 0.81 -0.75 4.34 3.76 3i1qE1 ALA 126 HB3 -0.14 -0.01 0.04 -0.04 1.41 1.26 3i1qE1 TYR 127 H -0.15 0.49 0.12 -0.55 8.29 8.20 3i1qE1 TYR 127 HA 0.02 0.22 0.87 -0.75 4.56 4.91 3i1qE1 TYR 127 HB2 0.02 -0.01 0.12 -0.04 3.06 3.15 3i1qE1 TYR 127 HB3 0.01 -0.13 0.17 -0.04 2.98 2.99 3i1qE1 TYR 127 HD2 0.03 0.03 -0.16 -0.04 7.15 7.00 3i1qE1 TYR 127 HE2 0.01 -0.06 -0.05 -0.04 6.85 6.72 3i1qE1 GLY 128 H 0.16 0.10 0.16 -0.55 8.43 8.30 3i1qE1 GLY 128 HA2 0.06 -0.02 0.38 -0.51 4.01 3.92 3i1qE1 GLY 128 HA3 0.07 0.01 0.50 -0.51 4.01 4.08 3i1qE1 SER 129 H 0.04 0.98 0.51 -0.55 8.46 9.43 3i1qE1 SER 129 HA 0.03 -0.03 0.39 -0.75 4.49 4.12 3i1qE1 SER 129 HB2 0.02 -0.16 0.07 -0.04 3.95 3.84 3i1qE1 SER 129 HB3 0.03 -0.01 0.20 -0.04 3.93 4.10 3i1qE1 THR 130 H 0.02 -0.01 0.15 -0.55 8.28 7.89 3i1qE1 THR 130 HA 0.01 0.23 0.58 -0.75 4.39 4.46 3i1qE1 THR 130 HB 0.01 0.08 0.04 -0.04 4.32 4.42 3i1qE1 THR 130 HG23 0.02 -0.00 0.11 -0.04 1.22 1.30 3i1qE1 ASN 131 H 0.01 0.02 0.06 -0.55 8.53 8.07 3i1qE1 ASN 131 HA -0.00 0.08 0.40 -0.75 4.76 4.48 3i1qE1 ASN 131 HB2 0.01 0.05 0.06 -0.04 2.88 2.95 3i1qE1 ASN 131 HB3 0.01 -0.01 -0.14 -0.04 2.79 2.60 3i1qE1 ASN 131 HD21 -0.05 -0.01 -0.27 -0.04 7.03 6.66 3i1qE1 ASN 131 HD22 -0.03 -0.17 -0.87 -0.04 7.74 6.62 3i1qE1 PRO 132 HA -0.05 0.14 0.44 -0.51 4.44 4.46 3i1qE1 PRO 132 HB2 -0.07 0.06 0.01 -0.04 2.28 2.24 3i1qE1 PRO 132 HB3 -0.03 0.08 0.07 -0.04 2.02 2.10 3i1qE1 PRO 132 HG2 -0.04 -0.11 0.10 -0.04 2.03 1.93 3i1qE1 PRO 132 HG3 -0.01 0.12 0.04 -0.04 2.03 2.14 3i1qE1 PRO 132 HD2 -0.01 0.05 0.21 -0.04 3.68 3.89 3i1qE1 PRO 132 HD3 -0.01 0.21 0.08 -0.04 3.65 3.90 3i1qE1 ILE 133 H -0.10 0.00 -0.10 -0.55 8.25 7.51 3i1qE1 ILE 133 HA -0.20 0.11 0.02 -0.75 4.18 3.37 3i1qE1 ILE 133 HB -0.10 0.01 -0.08 -0.04 1.89 1.67 3i1qE1 ILE 133 HG12 -0.30 0.04 -0.03 -0.04 1.49 1.15 3i1qE1 ILE 133 HG13 -0.31 -0.01 0.00 -0.04 1.21 0.85 3i1qE1 ILE 133 HG23 -0.32 0.02 0.04 -0.04 0.93 0.62 3i1qE1 ILE 133 HD13 -0.04 0.03 -0.02 -0.04 0.88 0.81 3i1qE1 ASN 134 H -0.09 0.05 -0.99 -0.55 8.53 6.95 3i1qE1 ASN 134 HA -0.38 0.17 0.65 -0.75 4.76 4.44 3i1qE1 ASN 134 HB2 0.02 0.00 -0.10 -0.04 2.88 2.76 3i1qE1 ASN 134 HB3 0.12 0.13 0.01 -0.04 2.79 3.01 3i1qE1 ASN 134 HD21 0.09 -0.01 -0.13 -0.04 7.03 6.94 3i1qE1 ASN 134 HD22 0.07 -0.06 -0.06 -0.04 7.74 7.64 3i1qE1 VAL 135 H -0.06 0.42 0.04 -0.55 8.24 8.09 3i1qE1 VAL 135 HA -0.06 -0.00 0.31 -0.75 4.13 3.63 3i1qE1 VAL 135 HB -0.03 0.30 0.07 -0.04 2.12 2.41 3i1qE1 VAL 135 HG13 -0.05 -0.03 0.08 -0.04 0.97 0.92 3i1qE1 VAL 135 HG23 -0.05 -0.03 -0.05 -0.04 0.95 0.77 3i1qE1 VAL 136 H -0.11 0.60 -0.27 -0.55 8.24 7.90 3i1qE1 VAL 136 HA -0.13 0.05 0.83 -0.75 4.13 4.12 3i1qE1 VAL 136 HB -0.08 -0.09 0.02 -0.04 2.12 1.93 3i1qE1 VAL 136 HG13 -0.07 0.02 0.01 -0.04 0.97 0.89 3i1qE1 VAL 136 HG23 -0.08 0.00 0.00 -0.04 0.95 0.83 3i1qE1 ARG 137 H -0.21 -0.36 -0.07 -0.55 8.46 7.27 3i1qE1 ARG 137 HA -0.53 0.04 0.24 -0.75 4.34 3.34 3i1qE1 ARG 137 HB2 -0.42 0.22 0.03 -0.04 1.90 1.69 3i1qE1 ARG 137 HB3 -0.63 0.03 -0.10 -0.04 1.80 1.06 3i1qE1 ARG 137 HG2 -0.58 -0.03 0.07 -0.04 1.67 1.10 3i1qE1 ARG 137 HG3 -0.72 -0.05 0.15 -0.04 1.67 1.02 3i1qE1 ARG 137 HD2 -0.00 -0.00 0.05 -0.04 3.22 3.22 3i1qE1 ARG 137 HD3 -0.27 0.11 0.07 -0.04 3.22 3.09 3i1qE1 ALA 138 H -0.17 0.03 0.08 -0.55 8.40 7.79 3i1qE1 ALA 138 HA -0.04 0.23 0.72 -0.75 4.34 4.49 3i1qE1 ALA 138 HB3 0.00 0.04 -0.24 -0.04 1.41 1.17 3i1qE1 THR 139 H -0.15 -0.12 0.04 -0.55 8.28 7.50 3i1qE1 THR 139 HA -0.10 0.30 0.66 -0.75 4.39 4.49 3i1qE1 THR 139 HB -0.11 0.08 0.04 -0.04 4.32 4.29 3i1qE1 THR 139 HG23 -0.11 0.02 0.07 -0.04 1.22 1.17 3i1qE1 ILE 140 H -0.18 -0.05 -0.26 -0.55 8.25 7.21 3i1qE1 ILE 140 HA -0.10 0.27 0.62 -0.75 4.18 4.22 3i1qE1 ILE 140 HB -0.29 -0.02 -0.03 -0.04 1.89 1.52 3i1qE1 ILE 140 HG12 -0.13 0.14 -0.07 -0.04 1.49 1.39 3i1qE1 ILE 140 HG13 -0.10 0.06 -0.16 -0.04 1.21 0.96 3i1qE1 ILE 140 HG23 -0.07 0.05 -0.09 -0.04 0.93 0.77 3i1qE1 ILE 140 HD13 -0.23 -0.06 -0.22 -0.04 0.88 0.34 3i1qE1 ASP 141 H -0.13 0.17 -0.27 -0.55 8.40 7.62 3i1qE1 ASP 141 HA -0.04 0.10 0.59 -0.75 4.63 4.53 3i1qE1 ASP 141 HB2 -0.06 0.11 0.15 -0.04 2.71 2.87 3i1qE1 ASP 141 HB3 -0.02 0.07 0.04 -0.04 2.70 2.75 3i1qE1 GLY 142 H -0.08 -0.09 -1.28 -0.55 8.43 6.44 3i1qE1 GLY 142 HA2 -0.03 0.15 0.57 -0.51 4.01 4.19 3i1qE1 GLY 142 HA3 -0.06 0.19 0.15 -0.51 4.01 3.79 3i1qE1 LEU 143 H -0.05 -0.28 -0.43 -0.55 8.37 7.07 3i1qE1 LEU 143 HA -0.08 0.08 0.39 -0.75 4.35 3.99 3i1qE1 LEU 143 HB2 -0.06 0.10 -0.03 -0.04 1.64 1.61 3i1qE1 LEU 143 HB3 -0.07 -0.09 0.09 -0.04 1.64 1.52 3i1qE1 LEU 143 HG -0.09 0.38 -0.41 -0.04 1.64 1.47 3i1qE1 LEU 143 HD13 -0.08 -0.07 -0.05 -0.04 0.93 0.69 3i1qE1 LEU 143 HD23 -0.12 -0.00 0.17 -0.04 0.89 0.89 3i1qE1 GLU 144 H -0.03 -0.13 0.03 -0.55 8.60 7.92 3i1qE1 GLU 144 HA -0.01 0.40 0.83 -0.75 4.29 4.75 3i1qE1 GLU 144 HB2 -0.01 0.05 0.08 -0.04 2.09 2.17 3i1qE1 GLU 144 HB3 -0.02 -0.05 0.19 -0.04 1.99 2.07 3i1qE1 GLU 144 HG2 0.00 0.04 -0.03 -0.04 2.34 2.30 3i1qE1 GLU 144 HG3 0.01 -0.04 0.02 -0.04 2.34 2.28 3i1qE1 ASN 145 H -0.00 0.06 -0.06 -0.55 8.53 7.99 3i1qE1 ASN 145 HA 0.02 0.12 0.54 -0.75 4.76 4.68 3i1qE1 ASN 145 HB2 0.02 -0.01 0.09 -0.04 2.88 2.94 3i1qE1 ASN 145 HB3 0.01 0.04 0.12 -0.04 2.79 2.92 3i1qE1 ASN 145 HD21 0.04 0.02 -0.06 -0.04 7.03 7.00 3i1qE1 ASN 145 HD22 0.03 -0.03 -0.04 -0.04 7.74 7.66 3i1qE1 MET 146 H 0.01 -0.09 -0.72 -0.55 8.47 7.12 3i1qE1 MET 146 HA 0.16 -0.01 0.36 -0.75 4.52 4.27 3i1qE1 MET 146 HB2 -0.06 -0.05 -0.11 -0.04 2.15 1.89 3i1qE1 MET 146 HB3 -0.05 0.24 -0.02 -0.04 2.03 2.17 3i1qE1 MET 146 HG2 -0.09 0.10 -0.20 -0.04 2.63 2.39 3i1qE1 MET 146 HG3 -0.24 -0.01 -0.05 -0.04 2.56 2.22 3i1qE1 MET 146 HE3 -0.77 -0.05 -0.08 -0.04 2.10 1.16 3i1qE1 ASN 147 H 0.17 0.06 0.15 -0.55 8.53 8.37 3i1qE1 ASN 147 HA 0.04 0.18 0.71 -0.75 4.76 4.94 3i1qE1 ASN 147 HB2 0.03 -0.06 0.07 -0.04 2.88 2.88 3i1qE1 ASN 147 HB3 0.03 0.08 0.04 -0.04 2.79 2.90 3i1qE1 ASN 147 HD21 -0.01 -0.02 -0.02 -0.04 7.03 6.94 3i1qE1 ASN 147 HD22 0.01 0.00 -0.00 -0.04 7.74 7.71 3i1qE1 SER 148 H 0.03 0.10 0.12 -0.55 8.46 8.16 3i1qE1 SER 148 HA 0.02 0.32 0.51 -0.75 4.49 4.59 3i1qE1 SER 148 HB2 0.01 -0.10 0.08 -0.04 3.95 3.91 3i1qE1 SER 148 HB3 0.01 -0.02 0.08 -0.04 3.93 3.96 3i1qE1 PRO 149 HA 0.03 0.13 0.56 -0.51 4.44 4.65 3i1qE1 PRO 149 HB2 0.04 0.03 0.07 -0.04 2.28 2.37 3i1qE1 PRO 149 HB3 0.09 0.05 0.09 -0.04 2.02 2.20 3i1qE1 PRO 149 HG2 0.02 0.01 -0.01 -0.04 2.03 2.01 3i1qE1 PRO 149 HG3 0.04 0.02 0.08 -0.04 2.03 2.12 3i1qE1 PRO 149 HD2 0.02 0.13 0.22 -0.04 3.68 4.01 3i1qE1 PRO 149 HD3 0.05 0.38 0.30 -0.04 3.65 4.33 3i1qE1 GLU 150 H 0.02 0.07 -0.18 -0.55 8.60 7.96 3i1qE1 GLU 150 HA 0.01 0.21 0.60 -0.75 4.29 4.36 3i1qE1 GLU 150 HB2 0.01 0.03 0.05 -0.04 2.09 2.14 3i1qE1 GLU 150 HB3 0.01 0.02 0.05 -0.04 1.99 2.03 3i1qE1 GLU 150 HG2 0.01 -0.06 0.08 -0.04 2.34 2.32 3i1qE1 GLU 150 HG3 0.01 0.01 -0.19 -0.04 2.34 2.13 3i1qE1 MET 151 H 0.01 0.07 -0.11 -0.55 8.47 7.90 3i1qE1 MET 151 HA 0.01 0.25 0.85 -0.75 4.52 4.87 3i1qE1 MET 151 HB2 0.01 0.01 0.08 -0.04 2.15 2.21 3i1qE1 MET 151 HB3 0.01 -0.01 0.21 -0.04 2.03 2.19 3i1qE1 MET 151 HG2 0.01 0.01 -0.21 -0.04 2.63 2.39 3i1qE1 MET 151 HG3 0.01 0.03 -0.01 -0.04 2.56 2.55 3i1qE1 MET 151 HE3 0.00 0.01 -0.01 -0.04 2.10 2.06 3i1qE1 VAL 152 H 0.01 0.21 -0.55 -0.55 8.24 7.36 3i1qE1 VAL 152 HA 0.01 0.08 0.20 -0.75 4.13 3.67 3i1qE1 VAL 152 HB 0.01 -0.04 0.08 -0.04 2.12 2.13 3i1qE1 VAL 152 HG13 0.02 -0.04 0.03 -0.04 0.97 0.93 3i1qE1 VAL 152 HG23 0.01 0.02 -0.13 -0.04 0.95 0.80 3i1qE1 ALA 153 H 0.01 0.10 -1.05 -0.55 8.40 6.90 3i1qE1 ALA 153 HA 0.00 -0.01 0.12 -0.75 4.34 3.70 3i1qE1 ALA 153 HB3 0.00 0.01 -0.03 -0.04 1.41 1.36 3i1qE1 ALA 154 H 0.01 0.22 -0.13 -0.55 8.40 7.95 3i1qE1 ALA 154 HA 0.00 0.08 0.46 -0.75 4.34 4.13 3i1qE1 ALA 154 HB3 0.01 -0.02 0.08 -0.04 1.41 1.43 3i1qE1 LYS 155 H 0.01 0.06 -0.03 -0.55 8.42 7.90 3i1qE1 LYS 155 HA 0.00 0.05 0.62 -0.75 4.32 4.24 3i1qE1 LYS 155 HB2 0.00 -0.00 0.02 -0.04 1.87 1.85 3i1qE1 LYS 155 HB3 0.00 -0.05 0.10 -0.04 1.79 1.80 3i1qE1 LYS 155 HG2 0.01 -0.05 0.05 -0.04 1.46 1.42 3i1qE1 LYS 155 HG3 0.01 -0.00 0.15 -0.04 1.46 1.57 3i1qE1 LYS 155 HD2 0.00 0.07 0.01 -0.04 1.69 1.73 3i1qE1 LYS 155 HD3 0.00 -0.04 -0.08 -0.04 1.68 1.51 3i1qE1 LYS 155 HE2 0.00 -0.03 0.01 -0.04 2.99 2.93 3i1qE1 LYS 155 HE3 0.01 -0.08 0.13 -0.04 2.99 3.01 3i1qE1 ARG 156 H 0.00 0.33 -0.09 -0.55 8.46 8.15 3i1qE1 ARG 156 HA 0.00 0.11 0.47 -0.75 4.34 4.17 3i1qE1 ARG 156 HB2 0.00 -0.05 -0.11 -0.04 1.90 1.71 3i1qE1 ARG 156 HB3 0.00 -0.11 0.06 -0.04 1.80 1.72 3i1qE1 ARG 156 HG2 0.00 -0.05 -0.03 -0.04 1.67 1.56 3i1qE1 ARG 156 HG3 0.00 -0.06 -0.20 -0.04 1.67 1.37 3i1qE1 ARG 156 HD2 0.00 0.00 -0.01 -0.04 3.22 3.17 3i1qE1 ARG 156 HD3 0.00 -0.01 -0.03 -0.04 3.22 3.14 3i1qE1 GLY 157 H 0.00 0.06 0.05 -0.55 8.43 8.00 3i1qE1 GLY 157 HA2 0.00 -0.07 0.38 -0.51 4.01 3.81 3i1qE1 GLY 157 HA3 0.00 0.11 0.44 -0.51 4.01 4.06 3i1qE1 LYS 158 H 0.00 0.74 -0.85 -0.55 8.42 7.76 3i1qE1 LYS 158 HA 0.00 0.13 0.65 -0.75 4.32 4.35 3i1qE1 LYS 158 HB2 0.00 -0.08 0.06 -0.04 1.87 1.81 3i1qE1 LYS 158 HB3 0.00 0.03 -0.00 -0.04 1.79 1.78 3i1qE1 LYS 158 HG2 0.00 0.33 0.09 -0.04 1.46 1.85 3i1qE1 LYS 158 HG3 0.00 -0.05 0.07 -0.04 1.46 1.45 3i1qE1 LYS 158 HD2 0.00 -0.08 0.04 -0.04 1.69 1.61 3i1qE1 LYS 158 HD3 0.00 0.03 0.06 -0.04 1.68 1.72 3i1qE1 LYS 158 HE2 0.00 -0.05 0.04 -0.04 2.99 2.93 3i1qE1 LYS 158 HE3 0.00 -0.06 0.03 -0.04 2.99 2.91