============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. HIS 2 0.900 74.495 138.877 59.190 -99.200 -91.000 PHE 3 1.000 80.168 137.004 53.595 -99.200 -91.000 PHE 22 1.000 95.905 121.898 67.208 -99.200 -91.000 PHE 35 1.000 81.801 139.931 66.394 -99.200 -91.000 PHE 37 1.000 88.987 140.601 57.563 -99.200 -91.000 HIS 42 0.900 83.291 149.958 55.696 -99.200 -91.000 PHE 47 1.000 82.484 135.475 64.655 -99.200 -91.000 PHE 48 1.000 75.413 127.440 66.695 -99.200 -91.000 HIS 52 0.900 75.422 118.629 70.897 -99.200 -91.000 HIS 61 0.900 69.160 121.205 56.591 -99.200 -91.000 TYR 67 0.840 73.712 133.935 58.815 -99.200 -91.000 HIS 79 0.900 89.328 114.979 58.834 -99.200 -91.000 TYR 80 0.840 83.274 111.556 62.232 -99.200 -91.000 TYR 82 0.840 80.700 110.008 53.462 -99.200 -91.000 HIS 99 0.900 89.614 121.471 58.671 -99.200 -91.000 TYR 104 0.840 96.018 118.534 53.090 -99.200 -91.000 PHE 109 1.000 92.053 111.191 62.320 -99.200 -91.000 HIS 111 0.900 97.262 112.935 55.608 -99.200 -91.000 TYR 131 0.840 88.118 130.516 61.433 -99.200 -91.000 TYR 137 0.840 85.646 132.011 46.948 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1gqoE1 PRO 1 HA -0.19 -0.08 0.22 -0.51 4.44 3.88 1gqoE1 PRO 1 HB2 -0.57 -0.06 -0.05 -0.04 2.28 1.56 1gqoE1 PRO 1 HB3 -0.44 0.01 0.00 -0.04 2.02 1.56 1gqoE1 PRO 1 HG2 -0.01 0.02 0.04 -0.04 2.03 2.03 1gqoE1 PRO 1 HG3 0.02 0.03 0.04 -0.04 2.03 2.07 1gqoE1 PRO 1 HD2 -0.02 0.06 0.08 -0.04 3.68 3.76 1gqoE1 PRO 1 HD3 -0.03 -0.02 0.06 -0.04 3.65 3.62 1gqoE1 HIS 2 H -0.25 0.19 0.12 -0.55 8.41 7.91 1gqoE1 HIS 2 HA -0.18 0.36 0.81 -0.75 4.63 4.86 1gqoE1 HIS 2 HB2 -0.07 0.01 -0.05 -0.04 3.26 3.11 1gqoE1 HIS 2 HB3 -0.03 0.03 0.19 -0.04 3.20 3.35 1gqoE1 HIS 2 HD2 0.11 0.12 -0.29 -0.04 6.97 6.86 1gqoE1 HIS 2 HE1 0.06 -0.04 -0.07 -0.04 7.75 7.65 1gqoE1 PHE 3 H 0.11 0.64 0.34 -0.55 8.34 8.87 1gqoE1 PHE 3 HA 0.04 0.18 1.05 -0.75 4.62 5.14 1gqoE1 PHE 3 HB2 -0.01 -0.05 -0.01 -0.04 3.15 3.03 1gqoE1 PHE 3 HB3 -0.03 0.01 -0.05 -0.04 3.06 2.95 1gqoE1 PHE 3 HD2 0.05 -0.02 -0.11 -0.04 7.28 7.16 1gqoE1 PHE 3 HE2 0.04 0.09 -0.19 -0.04 7.38 7.27 1gqoE1 PHE 3 HZ 0.02 0.10 -0.25 -0.04 7.32 7.15 1gqoE1 LEU 4 H -0.09 0.59 0.40 -0.55 8.37 8.73 1gqoE1 LEU 4 HA -0.50 0.18 0.89 -0.75 4.35 4.17 1gqoE1 LEU 4 HB2 -0.99 0.06 0.11 -0.04 1.64 0.77 1gqoE1 LEU 4 HB3 -0.27 -0.09 0.14 -0.04 1.64 1.37 1gqoE1 LEU 4 HG -0.84 0.03 -0.08 -0.04 1.64 0.71 1gqoE1 LEU 4 HD13 -0.09 -0.02 -0.17 -0.04 0.93 0.61 1gqoE1 LEU 4 HD23 -0.17 0.01 -0.23 -0.04 0.89 0.45 1gqoE1 ILE 5 H -0.31 0.69 0.31 -0.55 8.25 8.39 1gqoE1 ILE 5 HA -0.04 0.15 0.91 -0.75 4.18 4.44 1gqoE1 ILE 5 HB -0.39 -0.07 0.23 -0.04 1.89 1.63 1gqoE1 ILE 5 HG12 -0.54 0.08 -0.11 -0.04 1.49 0.88 1gqoE1 ILE 5 HG13 -0.49 -0.04 -0.09 -0.04 1.21 0.54 1gqoE1 ILE 5 HG23 0.06 -0.02 -0.09 -0.04 0.93 0.84 1gqoE1 ILE 5 HD13 -0.01 0.01 -0.18 -0.04 0.88 0.66 1gqoE1 LEU 6 H 0.01 0.75 0.31 -0.55 8.37 8.90 1gqoE1 LEU 6 HA 0.08 0.25 1.02 -0.75 4.35 4.95 1gqoE1 LEU 6 HB2 0.00 0.05 -0.03 -0.04 1.64 1.62 1gqoE1 LEU 6 HB3 0.02 -0.12 0.08 -0.04 1.64 1.58 1gqoE1 LEU 6 HG 0.07 0.04 -0.14 -0.04 1.64 1.57 1gqoE1 LEU 6 HD13 0.03 -0.00 -0.12 -0.04 0.93 0.80 1gqoE1 LEU 6 HD23 0.25 0.01 -0.10 -0.04 0.89 1.00 1gqoE1 ASN 7 H 0.02 0.78 0.48 -0.55 8.53 9.26 1gqoE1 ASN 7 HA 0.02 0.24 1.13 -0.75 4.76 5.39 1gqoE1 ASN 7 HB2 -0.02 -0.02 0.17 -0.04 2.88 2.97 1gqoE1 ASN 7 HB3 -0.00 -0.06 0.12 -0.04 2.79 2.80 1gqoE1 ASN 7 HD21 -0.01 0.00 -0.14 -0.04 7.03 6.83 1gqoE1 ASN 7 HD22 0.04 0.05 -0.12 -0.04 7.74 7.67 1gqoE1 GLY 8 H -0.03 0.54 0.31 -0.55 8.43 8.70 1gqoE1 GLY 8 HA2 -0.04 0.25 0.98 -0.51 4.01 4.69 1gqoE1 GLY 8 HA3 -0.04 0.06 0.39 -0.51 4.01 3.91 1gqoE1 PRO 9 HA -0.04 -0.03 0.20 -0.51 4.44 4.06 1gqoE1 PRO 9 HB2 -0.01 -0.01 0.07 -0.04 2.28 2.29 1gqoE1 PRO 9 HB3 -0.04 0.12 0.20 -0.04 2.02 2.26 1gqoE1 PRO 9 HG2 -0.03 -0.07 0.17 -0.04 2.03 2.06 1gqoE1 PRO 9 HG3 -0.04 0.10 0.06 -0.04 2.03 2.11 1gqoE1 PRO 9 HD2 -0.04 0.31 0.27 -0.04 3.68 4.17 1gqoE1 PRO 9 HD3 -0.03 0.17 0.19 -0.04 3.65 3.94 1gqoE1 ASN 10 H -0.04 0.15 0.14 -0.55 8.53 8.23 1gqoE1 ASN 10 HA -0.05 0.03 0.36 -0.75 4.76 4.35 1gqoE1 ASN 10 HB2 -0.03 0.15 0.06 -0.04 2.88 3.02 1gqoE1 ASN 10 HB3 -0.06 0.02 0.10 -0.04 2.79 2.81 1gqoE1 ASN 10 HD21 0.01 0.04 -0.07 -0.04 7.03 6.97 1gqoE1 ASN 10 HD22 0.01 0.02 -0.18 -0.04 7.74 7.55 1gqoE1 VAL 11 H -0.04 0.45 -0.55 -0.55 8.24 7.55 1gqoE1 VAL 11 HA -0.06 0.06 0.49 -0.75 4.13 3.86 1gqoE1 VAL 11 HB -0.03 0.10 0.06 -0.04 2.12 2.21 1gqoE1 VAL 11 HG13 0.03 -0.00 -0.01 -0.04 0.97 0.95 1gqoE1 VAL 11 HG23 -0.02 0.04 -0.05 -0.04 0.95 0.88 1gqoE1 ASN 12 H -0.06 0.10 -0.24 -0.55 8.53 7.78 1gqoE1 ASN 12 HA -0.06 0.04 0.42 -0.75 4.76 4.40 1gqoE1 ASN 12 HB2 -0.05 0.06 0.04 -0.04 2.88 2.88 1gqoE1 ASN 12 HB3 -0.06 0.01 0.01 -0.04 2.79 2.71 1gqoE1 ASN 12 HD21 -0.03 -0.00 -0.11 -0.04 7.03 6.85 1gqoE1 ASN 12 HD22 -0.04 0.06 -0.13 -0.04 7.74 7.59 1gqoE1 ARG 13 H -0.07 0.45 -0.61 -0.55 8.46 7.68 1gqoE1 ARG 13 HA -0.05 0.20 0.87 -0.75 4.34 4.60 1gqoE1 ARG 13 HB2 -0.09 0.08 0.01 -0.04 1.90 1.87 1gqoE1 ARG 13 HB3 -0.06 -0.02 0.14 -0.04 1.80 1.82 1gqoE1 ARG 13 HG2 -0.05 -0.16 -0.06 -0.04 1.67 1.36 1gqoE1 ARG 13 HG3 -0.05 -0.01 0.03 -0.04 1.67 1.60 1gqoE1 ARG 13 HD2 -0.03 0.06 -0.06 -0.04 3.22 3.14 1gqoE1 ARG 13 HD3 -0.03 -0.02 -0.03 -0.04 3.22 3.09 1gqoE1 LEU 14 H -0.07 0.32 -0.20 -0.55 8.37 7.87 1gqoE1 LEU 14 HA -0.12 -0.01 0.49 -0.75 4.35 3.95 1gqoE1 LEU 14 HB2 -0.05 0.08 0.18 -0.04 1.64 1.82 1gqoE1 LEU 14 HB3 -0.02 0.06 -0.05 -0.04 1.64 1.58 1gqoE1 LEU 14 HG 0.02 0.11 -0.08 -0.04 1.64 1.65 1gqoE1 LEU 14 HD13 -0.10 -0.02 0.03 -0.04 0.93 0.80 1gqoE1 LEU 14 HD23 0.02 -0.00 0.01 -0.04 0.89 0.87 1gqoE1 GLY 15 H -0.00 0.10 0.01 -0.55 8.43 7.98 1gqoE1 GLY 15 HA2 0.03 0.12 0.27 -0.51 4.01 3.92 1gqoE1 GLY 15 HA3 0.00 0.15 0.73 -0.51 4.01 4.38 1gqoE1 SER 16 H -0.02 0.32 -0.32 -0.55 8.46 7.90 1gqoE1 SER 16 HA 0.00 0.04 0.27 -0.75 4.49 4.05 1gqoE1 SER 16 HB2 -0.01 -0.02 0.16 -0.04 3.95 4.04 1gqoE1 SER 16 HB3 -0.02 0.00 0.08 -0.04 3.93 3.96 1gqoE1 ARG 17 H 0.03 0.46 -1.04 -0.55 8.46 7.36 1gqoE1 ARG 17 HA 0.04 0.08 0.44 -0.75 4.34 4.15 1gqoE1 ARG 17 HB2 0.08 -0.11 0.20 -0.04 1.90 2.03 1gqoE1 ARG 17 HB3 0.04 0.16 0.03 -0.04 1.80 1.98 1gqoE1 ARG 17 HG2 -0.00 0.03 -0.26 -0.04 1.67 1.39 1gqoE1 ARG 17 HG3 0.15 -0.07 -0.05 -0.04 1.67 1.66 1gqoE1 ARG 17 HD2 0.02 0.06 -0.05 -0.04 3.22 3.21 1gqoE1 ARG 17 HD3 -0.07 0.01 -0.08 -0.04 3.22 3.04 1gqoE1 GLU 18 H 0.16 0.12 0.10 -0.55 8.60 8.44 1gqoE1 GLU 18 HA 0.08 0.16 0.36 -0.75 4.29 4.14 1gqoE1 GLU 18 HB2 0.37 -0.00 0.14 -0.04 2.09 2.56 1gqoE1 GLU 18 HB3 -0.01 -0.13 0.01 -0.04 1.99 1.82 1gqoE1 GLU 18 HG2 0.07 0.07 0.09 -0.04 2.34 2.52 1gqoE1 GLU 18 HG3 0.17 0.01 0.14 -0.04 2.34 2.62 1gqoE1 PRO 19 HA 0.10 0.11 0.43 -0.51 4.44 4.57 1gqoE1 PRO 19 HB2 0.03 -0.06 0.04 -0.04 2.28 2.24 1gqoE1 PRO 19 HB3 0.05 0.23 -0.04 -0.04 2.02 2.22 1gqoE1 PRO 19 HG2 0.02 0.04 0.05 -0.04 2.03 2.10 1gqoE1 PRO 19 HG3 0.03 0.19 0.10 -0.04 2.03 2.31 1gqoE1 PRO 19 HD2 0.02 -0.04 0.23 -0.04 3.68 3.86 1gqoE1 PRO 19 HD3 0.05 0.31 0.15 -0.04 3.65 4.12 1gqoE1 GLU 20 H -0.00 0.17 0.03 -0.55 8.60 8.25 1gqoE1 GLU 20 HA -0.03 0.14 0.37 -0.75 4.29 4.02 1gqoE1 GLU 20 HB2 -0.04 -0.09 0.07 -0.04 2.09 1.99 1gqoE1 GLU 20 HB3 -0.05 0.00 -0.02 -0.04 1.99 1.88 1gqoE1 GLU 20 HG2 -0.01 -0.04 0.04 -0.04 2.34 2.28 1gqoE1 GLU 20 HG3 -0.02 0.04 0.03 -0.04 2.34 2.35 1gqoE1 VAL 21 H -0.16 -0.16 -0.40 -0.55 8.24 6.97 1gqoE1 VAL 21 HA -0.26 0.24 0.77 -0.75 4.13 4.12 1gqoE1 VAL 21 HB -1.13 -0.05 0.03 -0.04 2.12 0.93 1gqoE1 VAL 21 HG13 -0.96 0.01 -0.11 -0.04 0.97 -0.13 1gqoE1 VAL 21 HG23 -0.25 0.00 -0.11 -0.04 0.95 0.55 1gqoE1 PHE 22 H -0.11 -0.00 -0.15 -0.55 8.34 7.53 1gqoE1 PHE 22 HA 0.00 0.07 0.60 -0.75 4.62 4.53 1gqoE1 PHE 22 HB2 0.01 0.44 0.23 -0.04 3.15 3.79 1gqoE1 PHE 22 HB3 0.01 -0.05 0.07 -0.04 3.06 3.04 1gqoE1 PHE 22 HD2 0.01 0.11 0.02 -0.04 7.28 7.37 1gqoE1 PHE 22 HE2 0.01 -0.02 -0.04 -0.04 7.38 7.29 1gqoE1 PHE 22 HZ 0.01 0.02 -0.04 -0.04 7.32 7.27 1gqoE1 GLY 23 H 0.08 -0.03 -0.04 -0.55 8.43 7.89 1gqoE1 GLY 23 HA2 0.03 0.10 0.45 -0.51 4.01 4.08 1gqoE1 GLY 23 HA3 0.06 0.10 0.86 -0.51 4.01 4.52 1gqoE1 ARG 24 H 0.03 0.18 0.18 -0.55 8.46 8.29 1gqoE1 ARG 24 HA 0.03 0.04 0.41 -0.75 4.34 4.07 1gqoE1 GLN 25 H 0.02 -0.04 -0.37 -0.55 8.47 7.53 1gqoE1 GLN 25 HA -0.00 0.01 0.32 -0.75 4.36 3.94 1gqoE1 GLN 25 HB2 0.00 0.05 -0.16 -0.04 2.15 2.00 1gqoE1 GLN 25 HB3 -0.01 -0.04 0.03 -0.04 2.02 1.96 1gqoE1 GLN 25 HG2 0.02 -0.13 -0.07 -0.04 2.40 2.18 1gqoE1 GLN 25 HG3 0.02 -0.01 -0.04 -0.04 2.39 2.31 1gqoE1 GLN 25 HE21 -0.00 0.05 -0.05 -0.04 6.97 6.93 1gqoE1 GLN 25 HE22 -0.01 -0.02 -0.09 -0.04 7.69 7.53 1gqoE1 THR 26 H -0.02 -0.01 0.15 -0.55 8.28 7.85 1gqoE1 THR 26 HA -0.02 0.49 0.78 -0.75 4.39 4.89 1gqoE1 THR 26 HB -0.03 -0.04 0.20 -0.04 4.32 4.40 1gqoE1 THR 26 HG23 -0.01 0.07 0.04 -0.04 1.22 1.27 1gqoE1 LEU 27 H -0.05 0.32 0.14 -0.55 8.37 8.24 1gqoE1 LEU 27 HA -0.09 0.08 0.24 -0.75 4.35 3.83 1gqoE1 LEU 27 HB2 -0.06 0.14 0.14 -0.04 1.64 1.81 1gqoE1 LEU 27 HB3 -0.08 0.01 0.10 -0.04 1.64 1.63 1gqoE1 LEU 27 HG -0.15 0.00 -0.15 -0.04 1.64 1.31 1gqoE1 LEU 27 HD13 -0.12 0.00 -0.01 -0.04 0.93 0.76 1gqoE1 LEU 27 HD23 -0.07 0.01 -0.20 -0.04 0.89 0.59 1gqoE1 THR 28 H -0.07 0.12 -0.11 -0.55 8.28 7.67 1gqoE1 THR 28 HA -0.12 0.10 0.39 -0.75 4.39 4.00 1gqoE1 THR 28 HB -0.05 -0.04 0.09 -0.04 4.32 4.29 1gqoE1 THR 28 HG23 -0.04 0.03 -0.17 -0.04 1.22 1.00 1gqoE1 ASP 29 H -0.05 0.05 -0.21 -0.55 8.40 7.64 1gqoE1 ASP 29 HA -0.04 0.09 0.32 -0.75 4.63 4.25 1gqoE1 ASP 29 HB2 -0.04 0.12 0.09 -0.04 2.71 2.84 1gqoE1 ASP 29 HB3 -0.03 0.04 0.01 -0.04 2.70 2.69 1gqoE1 ILE 30 H -0.10 0.46 -0.22 -0.55 8.25 7.84 1gqoE1 ILE 30 HA -0.09 0.01 0.41 -0.75 4.18 3.76 1gqoE1 ILE 30 HB -0.16 0.12 0.12 -0.04 1.89 1.92 1gqoE1 ILE 30 HG12 -0.02 -0.05 -0.00 -0.04 1.49 1.37 1gqoE1 ILE 30 HG13 -0.04 -0.07 -0.06 -0.04 1.21 1.00 1gqoE1 ILE 30 HG23 -0.28 -0.00 -0.14 -0.04 0.93 0.46 1gqoE1 ILE 30 HD13 0.02 0.01 -0.18 -0.04 0.88 0.68 1gqoE1 GLU 31 H -0.27 0.54 -0.12 -0.55 8.60 8.20 1gqoE1 GLU 31 HA -0.83 -0.01 0.36 -0.75 4.29 3.05 1gqoE1 GLU 31 HB2 -0.62 -0.01 0.09 -0.04 2.09 1.51 1gqoE1 GLU 31 HB3 -0.33 0.22 0.23 -0.04 1.99 2.07 1gqoE1 GLU 31 HG2 -0.46 0.03 -0.15 -0.04 2.34 1.72 1gqoE1 GLU 31 HG3 -1.75 -0.03 -0.01 -0.04 2.34 0.50 1gqoE1 THR 32 H -0.11 0.50 -0.09 -0.55 8.28 8.03 1gqoE1 THR 32 HA 0.16 0.02 0.45 -0.75 4.39 4.27 1gqoE1 THR 32 HB -0.01 0.08 0.19 -0.04 4.32 4.53 1gqoE1 THR 32 HG23 0.03 -0.01 -0.04 -0.04 1.22 1.17 1gqoE1 ASP 33 H -0.03 0.51 -0.13 -0.55 8.40 8.20 1gqoE1 ASP 33 HA 0.05 0.01 0.31 -0.75 4.63 4.24 1gqoE1 ASP 33 HB2 -0.04 0.18 0.16 -0.04 2.71 2.97 1gqoE1 ASP 33 HB3 -0.02 -0.04 -0.26 -0.04 2.70 2.34 1gqoE1 LEU 34 H -0.04 0.55 -0.07 -0.55 8.37 8.26 1gqoE1 LEU 34 HA 0.15 0.02 0.61 -0.75 4.35 4.38 1gqoE1 LEU 34 HB2 0.24 0.04 0.01 -0.04 1.64 1.89 1gqoE1 LEU 34 HB3 0.17 -0.01 -0.01 -0.04 1.64 1.76 1gqoE1 LEU 34 HG -0.09 0.37 0.05 -0.04 1.64 1.94 1gqoE1 LEU 34 HD13 -0.13 -0.03 -0.12 -0.04 0.93 0.61 1gqoE1 LEU 34 HD23 -0.07 -0.02 -0.11 -0.04 0.89 0.65 1gqoE1 PHE 35 H 0.12 0.62 -0.11 -0.55 8.34 8.42 1gqoE1 PHE 35 HA 0.19 0.02 0.32 -0.75 4.62 4.40 1gqoE1 PHE 35 HB2 0.04 0.18 0.20 -0.04 3.15 3.53 1gqoE1 PHE 35 HB3 0.06 -0.03 0.01 -0.04 3.06 3.06 1gqoE1 PHE 35 HD2 0.05 -0.00 -0.02 -0.04 7.28 7.27 1gqoE1 PHE 35 HE2 0.08 0.06 0.02 -0.04 7.38 7.50 1gqoE1 PHE 35 HZ 0.26 -0.04 0.03 -0.04 7.32 7.53 1gqoE1 GLN 36 H 0.21 0.33 -0.24 -0.55 8.47 8.23 1gqoE1 GLN 36 HA 0.10 0.07 0.53 -0.75 4.36 4.31 1gqoE1 GLN 36 HB2 0.12 0.10 0.20 -0.04 2.15 2.53 1gqoE1 GLN 36 HB3 0.09 -0.01 0.03 -0.04 2.02 2.09 1gqoE1 GLN 36 HG2 0.06 -0.01 0.03 -0.04 2.40 2.44 1gqoE1 GLN 36 HG3 0.10 0.02 0.02 -0.04 2.39 2.49 1gqoE1 GLN 36 HE21 0.03 -0.05 -0.04 -0.04 6.97 6.88 1gqoE1 GLN 36 HE22 0.04 0.00 -0.02 -0.04 7.69 7.68 1gqoE1 PHE 37 H 0.28 0.49 -0.00 -0.55 8.34 8.56 1gqoE1 PHE 37 HA 0.02 -0.01 0.40 -0.75 4.62 4.27 1gqoE1 PHE 37 HB2 0.04 -0.05 0.13 -0.04 3.15 3.23 1gqoE1 PHE 37 HB3 0.05 0.13 0.26 -0.04 3.06 3.46 1gqoE1 PHE 37 HD2 0.05 0.03 -0.05 -0.04 7.28 7.27 1gqoE1 PHE 37 HE2 0.05 -0.00 -0.07 -0.04 7.38 7.32 1gqoE1 PHE 37 HZ 0.05 0.06 -0.05 -0.04 7.32 7.34 1gqoE1 ALA 38 H 0.21 0.56 -0.34 -0.55 8.40 8.28 1gqoE1 ALA 38 HA -0.11 0.01 0.43 -0.75 4.34 3.91 1gqoE1 ALA 38 HB3 0.15 0.07 -0.03 -0.04 1.41 1.57 1gqoE1 GLU 39 H 0.05 0.43 -0.02 -0.55 8.60 8.51 1gqoE1 GLU 39 HA -0.06 0.06 0.57 -0.75 4.29 4.11 1gqoE1 GLU 39 HB2 0.01 0.03 0.28 -0.04 2.09 2.37 1gqoE1 GLU 39 HB3 -0.03 -0.06 0.02 -0.04 1.99 1.88 1gqoE1 ALA 40 H -0.13 0.59 -0.11 -0.55 8.40 8.20 1gqoE1 ALA 40 HA -0.26 0.05 0.57 -0.75 4.34 3.95 1gqoE1 ALA 40 HB3 -0.10 0.00 0.07 -0.04 1.41 1.34 1gqoE1 LEU 41 H -0.33 0.36 -0.26 -0.55 8.37 7.59 1gqoE1 LEU 41 HA -0.16 0.13 0.77 -0.75 4.35 4.34 1gqoE1 LEU 41 HB2 -0.23 0.02 0.05 -0.04 1.64 1.44 1gqoE1 LEU 41 HB3 -0.12 -0.03 0.09 -0.04 1.64 1.54 1gqoE1 LEU 41 HG -0.47 0.02 -0.10 -0.04 1.64 1.06 1gqoE1 LEU 41 HD13 -0.88 -0.03 -0.07 -0.04 0.93 -0.09 1gqoE1 LEU 41 HD23 -0.14 -0.02 -0.07 -0.04 0.89 0.62 1gqoE1 HIS 42 H -0.69 0.11 -0.67 -0.55 8.41 6.62 1gqoE1 HIS 42 HA -0.03 0.03 0.34 -0.75 4.63 4.22 1gqoE1 HIS 42 HB2 -0.03 0.07 0.10 -0.04 3.26 3.36 1gqoE1 HIS 42 HB3 -0.03 -0.09 0.14 -0.04 3.20 3.18 1gqoE1 HIS 42 HD2 -0.02 -0.04 0.05 -0.04 6.97 6.92 1gqoE1 HIS 42 HE1 -0.02 -0.04 -0.01 -0.04 7.75 7.64 1gqoE1 ILE 43 H -0.09 0.88 0.07 -0.55 8.25 8.56 1gqoE1 ILE 43 HA -0.05 0.29 0.93 -0.75 4.18 4.60 1gqoE1 ILE 43 HB -0.06 -0.04 0.04 -0.04 1.89 1.79 1gqoE1 ILE 43 HG12 -0.03 0.08 -0.17 -0.04 1.49 1.33 1gqoE1 ILE 43 HG13 -0.08 0.02 -0.03 -0.04 1.21 1.08 1gqoE1 ILE 43 HG23 -0.04 0.09 0.02 -0.04 0.93 0.96 1gqoE1 ILE 43 HD13 0.15 -0.04 -0.13 -0.04 0.88 0.82 1gqoE1 GLN 44 H -0.15 0.96 0.40 -0.55 8.47 9.14 1gqoE1 GLN 44 HA -0.07 0.18 1.13 -0.75 4.36 4.85 1gqoE1 GLN 44 HB2 -0.66 -0.05 0.14 -0.04 2.15 1.53 1gqoE1 GLN 44 HB3 -0.51 -0.05 0.07 -0.04 2.02 1.49 1gqoE1 GLN 44 HG2 -0.14 -0.01 -0.08 -0.04 2.40 2.14 1gqoE1 GLN 44 HG3 -0.14 0.11 -0.05 -0.04 2.39 2.26 1gqoE1 GLN 44 HE21 -0.12 -0.02 -0.03 -0.04 6.97 6.76 1gqoE1 GLN 44 HE22 -0.28 -0.02 -0.01 -0.04 7.69 7.33 1gqoE1 LEU 45 H 0.03 0.26 0.19 -0.55 8.37 8.30 1gqoE1 LEU 45 HA 0.03 0.28 1.00 -0.75 4.35 4.90 1gqoE1 LEU 45 HB2 -0.07 -0.04 -0.04 -0.04 1.64 1.45 1gqoE1 LEU 45 HB3 -0.60 -0.04 -0.17 -0.04 1.64 0.79 1gqoE1 LEU 45 HG 0.07 0.03 -0.37 -0.04 1.64 1.34 1gqoE1 LEU 45 HD13 0.07 -0.02 -0.23 -0.04 0.93 0.71 1gqoE1 LEU 45 HD23 0.14 0.04 -0.17 -0.04 0.89 0.86 1gqoE1 THR 46 H -0.09 0.61 0.38 -0.55 8.28 8.62 1gqoE1 THR 46 HA 0.15 0.14 0.87 -0.75 4.39 4.80 1gqoE1 THR 46 HB 0.05 -0.00 0.10 -0.04 4.32 4.42 1gqoE1 THR 46 HG23 0.19 -0.00 -0.06 -0.04 1.22 1.30 1gqoE1 PHE 47 H 0.25 0.19 0.17 -0.55 8.34 8.39 1gqoE1 PHE 47 HA -0.02 0.27 1.08 -0.75 4.62 5.19 1gqoE1 PHE 47 HB2 -0.01 -0.01 0.05 -0.04 3.15 3.14 1gqoE1 PHE 47 HB3 -0.06 -0.04 -0.03 -0.04 3.06 2.89 1gqoE1 PHE 47 HD2 -0.22 0.01 -0.03 -0.04 7.28 6.99 1gqoE1 PHE 47 HE2 -1.13 0.03 -0.10 -0.04 7.38 6.13 1gqoE1 PHE 47 HZ -0.44 -0.01 -0.12 -0.04 7.32 6.71 1gqoE1 PHE 48 H 0.18 0.56 0.30 -0.55 8.34 8.83 1gqoE1 PHE 48 HA 0.07 0.11 0.73 -0.75 4.62 4.77 1gqoE1 PHE 48 HB2 0.03 0.11 -0.18 -0.04 3.15 3.07 1gqoE1 PHE 48 HB3 -0.00 -0.01 0.00 -0.04 3.06 3.01 1gqoE1 PHE 48 HD2 0.02 0.01 -0.05 -0.04 7.28 7.22 1gqoE1 PHE 48 HE2 0.01 -0.04 -0.14 -0.04 7.38 7.17 1gqoE1 PHE 48 HZ -0.00 -0.07 -0.06 -0.04 7.32 7.14 1gqoE1 GLN 49 H -0.58 0.29 0.19 -0.55 8.47 7.82 1gqoE1 GLN 49 HA -0.24 0.42 0.97 -0.75 4.36 4.75 1gqoE1 GLN 49 HB2 -0.11 0.01 -0.06 -0.04 2.15 1.95 1gqoE1 GLN 49 HB3 -0.17 -0.01 0.06 -0.04 2.02 1.85 1gqoE1 GLN 49 HG2 -0.10 0.12 -0.09 -0.04 2.40 2.29 1gqoE1 GLN 49 HG3 -0.08 -0.10 -0.09 -0.04 2.39 2.07 1gqoE1 GLN 49 HE21 -0.06 -0.16 -0.41 -0.04 6.97 6.30 1gqoE1 GLN 49 HE22 -0.07 0.48 -0.30 -0.04 7.69 7.76 1gqoE1 SER 50 H -0.20 0.60 0.26 -0.55 8.46 8.57 1gqoE1 SER 50 HA -0.16 0.17 0.59 -0.75 4.49 4.33 1gqoE1 SER 50 HB2 -0.28 0.15 -0.10 -0.04 3.95 3.68 1gqoE1 SER 50 HB3 -0.00 0.05 -0.04 -0.04 3.93 3.89 1gqoE1 ASN 51 H 0.10 0.22 0.12 -0.55 8.53 8.42 1gqoE1 ASN 51 HA -0.04 0.05 0.61 -0.75 4.76 4.63 1gqoE1 ASN 51 HB2 -0.01 0.07 0.05 -0.04 2.88 2.95 1gqoE1 ASN 51 HB3 -0.10 0.05 0.13 -0.04 2.79 2.83 1gqoE1 ASN 51 HD21 -0.02 0.03 -0.02 -0.04 7.03 6.98 1gqoE1 ASN 51 HD22 -0.01 0.08 0.00 -0.04 7.74 7.78 1gqoE1 HIS 52 H 0.23 0.08 -0.10 -0.55 8.41 8.07 1gqoE1 HIS 52 HA 0.00 0.22 0.91 -0.75 4.63 5.00 1gqoE1 HIS 52 HB2 0.03 -0.02 0.13 -0.04 3.26 3.36 1gqoE1 HIS 52 HB3 0.02 -0.03 0.02 -0.04 3.20 3.17 1gqoE1 HIS 52 HD2 0.01 0.02 0.02 -0.04 6.97 6.98 1gqoE1 HIS 52 HE1 0.00 0.06 -0.02 -0.04 7.75 7.74 1gqoE1 GLU 53 H 0.01 0.26 0.14 -0.55 8.60 8.47 1gqoE1 GLU 53 HA -0.01 0.12 0.43 -0.75 4.29 4.07 1gqoE1 GLU 53 HB2 -0.04 0.06 0.14 -0.04 2.09 2.21 1gqoE1 GLU 53 HB3 0.00 0.02 0.11 -0.04 1.99 2.08 1gqoE1 GLU 53 HG2 -0.03 0.01 -0.16 -0.04 2.34 2.12 1gqoE1 GLU 53 HG3 -0.08 -0.00 0.03 -0.04 2.34 2.25 1gqoE1 GLY 54 H 0.07 0.12 -0.13 -0.55 8.43 7.95 1gqoE1 GLY 54 HA2 -0.00 0.10 0.28 -0.51 4.01 3.88 1gqoE1 GLY 54 HA3 0.03 0.11 0.23 -0.51 4.01 3.87 1gqoE1 ASP 55 H 0.10 0.13 -0.62 -0.55 8.40 7.47 1gqoE1 ASP 55 HA 0.06 0.13 0.48 -0.75 4.63 4.55 1gqoE1 ASP 55 HB2 0.16 0.07 0.09 -0.04 2.71 2.99 1gqoE1 ASP 55 HB3 0.33 0.06 -0.05 -0.04 2.70 3.00 1gqoE1 LEU 56 H 0.08 0.32 -0.08 -0.55 8.37 8.14 1gqoE1 LEU 56 HA 0.13 0.10 0.41 -0.75 4.35 4.24 1gqoE1 LEU 56 HB2 0.00 0.04 0.08 -0.04 1.64 1.72 1gqoE1 LEU 56 HB3 0.02 0.02 -0.04 -0.04 1.64 1.60 1gqoE1 LEU 56 HG 0.03 0.04 0.06 -0.04 1.64 1.72 1gqoE1 LEU 56 HD13 -0.01 -0.02 -0.08 -0.04 0.93 0.78 1gqoE1 LEU 56 HD23 0.08 0.00 -0.07 -0.04 0.89 0.86 1gqoE1 ILE 57 H -0.03 0.38 -0.14 -0.55 8.25 7.90 1gqoE1 ILE 57 HA -0.14 0.06 0.34 -0.75 4.18 3.68 1gqoE1 ILE 57 HB -0.11 0.02 0.02 -0.04 1.89 1.79 1gqoE1 ILE 57 HG12 -0.06 0.04 -0.16 -0.04 1.49 1.27 1gqoE1 ILE 57 HG13 -0.04 0.04 -0.06 -0.04 1.21 1.10 1gqoE1 ILE 57 HG23 -0.36 0.02 -0.15 -0.04 0.93 0.40 1gqoE1 ILE 57 HD13 -0.02 -0.04 -0.18 -0.04 0.88 0.60 1gqoE1 ASP 58 H -0.08 0.37 -0.36 -0.55 8.40 7.78 1gqoE1 ASP 58 HA -0.12 0.04 0.45 -0.75 4.63 4.25 1gqoE1 ASP 58 HB2 -0.03 0.07 0.18 -0.04 2.71 2.88 1gqoE1 ASP 58 HB3 -0.04 -0.01 -0.01 -0.04 2.70 2.60 1gqoE1 ALA 59 H -0.04 0.42 -0.22 -0.55 8.40 8.01 1gqoE1 ALA 59 HA -0.07 0.03 0.31 -0.75 4.34 3.85 1gqoE1 ALA 59 HB3 -0.06 0.01 0.00 -0.04 1.41 1.32 1gqoE1 ILE 60 H -0.03 0.58 -0.13 -0.55 8.25 8.12 1gqoE1 ILE 60 HA 0.04 0.04 0.46 -0.75 4.18 3.97 1gqoE1 ILE 60 HB -0.02 0.01 0.10 -0.04 1.89 1.95 1gqoE1 ILE 60 HG12 0.02 0.01 -0.09 -0.04 1.49 1.40 1gqoE1 ILE 60 HG13 0.01 -0.03 -0.05 -0.04 1.21 1.10 1gqoE1 ILE 60 HG23 0.09 0.01 -0.29 -0.04 0.93 0.70 1gqoE1 ILE 60 HD13 -0.00 -0.03 -0.18 -0.04 0.88 0.62 1gqoE1 HIS 61 H 0.01 0.51 -0.19 -0.55 8.41 8.19 1gqoE1 HIS 61 HA 0.01 0.07 0.20 -0.75 4.63 4.15 1gqoE1 HIS 61 HB2 0.00 0.11 0.19 -0.04 3.26 3.52 1gqoE1 HIS 61 HB3 0.00 -0.04 0.02 -0.04 3.20 3.14 1gqoE1 HIS 61 HD2 0.01 0.02 -0.06 -0.04 6.97 6.90 1gqoE1 HIS 61 HE1 0.01 -0.07 -0.04 -0.04 7.75 7.60 1gqoE1 GLU 62 H 0.07 0.42 -0.22 -0.55 8.60 8.33 1gqoE1 GLU 62 HA 0.03 0.04 0.37 -0.75 4.29 3.97 1gqoE1 GLU 62 HB2 0.00 0.07 0.04 -0.04 2.09 2.16 1gqoE1 GLU 62 HB3 -0.01 -0.05 0.00 -0.04 1.99 1.89 1gqoE1 GLU 62 HG2 -0.00 -0.04 -0.00 -0.04 2.34 2.26 1gqoE1 GLU 62 HG3 0.04 -0.01 -0.01 -0.04 2.34 2.32 1gqoE1 ALA 63 H 0.09 0.43 -0.45 -0.55 8.40 7.92 1gqoE1 ALA 63 HA 0.24 -0.02 0.39 -0.75 4.34 4.20 1gqoE1 ALA 63 HB3 0.15 0.06 0.06 -0.04 1.41 1.65 1gqoE1 GLU 64 H 0.06 0.35 -0.22 -0.55 8.60 8.24 1gqoE1 GLU 64 HA 0.04 0.03 0.37 -0.75 4.29 3.98 1gqoE1 GLU 64 HB2 0.04 0.04 0.15 -0.04 2.09 2.28 1gqoE1 GLU 64 HB3 0.02 0.08 0.09 -0.04 1.99 2.14 1gqoE1 GLU 64 HG2 -0.00 0.02 0.02 -0.04 2.34 2.34 1gqoE1 GLU 64 HG3 0.01 0.02 -0.03 -0.04 2.34 2.30 1gqoE1 GLU 65 H -0.02 0.23 -0.38 -0.55 8.60 7.88 1gqoE1 GLU 65 HA -0.04 0.14 0.72 -0.75 4.29 4.36 1gqoE1 GLU 65 HB2 -0.05 0.08 0.04 -0.04 2.09 2.12 1gqoE1 GLU 65 HB3 -0.06 -0.03 0.13 -0.04 1.99 1.99 1gqoE1 GLU 65 HG2 -0.03 0.01 0.02 -0.04 2.34 2.30 1gqoE1 GLU 65 HG3 -0.02 -0.02 -0.04 -0.04 2.34 2.22 1gqoE1 GLN 66 H -0.12 0.54 -0.11 -0.55 8.47 8.22 1gqoE1 GLN 66 HA -0.27 0.13 0.87 -0.75 4.36 4.35 1gqoE1 GLN 66 HB2 -0.31 -0.00 -0.19 -0.04 2.15 1.61 1gqoE1 GLN 66 HB3 -0.53 0.05 0.01 -0.04 2.02 1.51 1gqoE1 GLN 66 HG2 -2.04 -0.03 -0.23 -0.04 2.40 0.06 1gqoE1 GLN 66 HG3 -0.63 -0.01 0.06 -0.04 2.39 1.77 1gqoE1 GLN 66 HE21 -0.13 -0.08 -0.07 -0.04 6.97 6.66 1gqoE1 GLN 66 HE22 -0.25 0.11 -0.10 -0.04 7.69 7.41 1gqoE1 TYR 67 H -0.05 0.51 0.27 -0.55 8.29 8.46 1gqoE1 TYR 67 HA -0.14 0.25 1.05 -0.75 4.56 4.96 1gqoE1 TYR 67 HB2 -0.01 -0.03 0.03 -0.04 3.06 3.01 1gqoE1 TYR 67 HB3 -0.00 0.03 0.26 -0.04 2.98 3.23 1gqoE1 TYR 67 HD2 -0.30 0.03 -0.18 -0.04 7.15 6.66 1gqoE1 TYR 67 HE2 -0.27 -0.02 -0.15 -0.04 6.85 6.37 1gqoE1 SER 68 H 0.18 0.50 0.35 -0.55 8.46 8.94 1gqoE1 SER 68 HA 0.11 0.24 1.01 -0.75 4.49 5.10 1gqoE1 SER 68 HB2 0.13 0.04 0.19 -0.04 3.95 4.26 1gqoE1 SER 68 HB3 0.05 0.01 -0.00 -0.04 3.93 3.94 1gqoE1 GLY 69 H 0.32 0.16 0.14 -0.55 8.43 8.50 1gqoE1 GLY 69 HA2 0.11 0.25 0.52 -0.51 4.01 4.37 1gqoE1 GLY 69 HA3 0.13 0.03 0.36 -0.51 4.01 4.03 1gqoE1 ILE 70 H 0.02 0.65 0.33 -0.55 8.25 8.69 1gqoE1 ILE 70 HA -0.03 0.22 1.10 -0.75 4.18 4.71 1gqoE1 ILE 70 HB 0.00 -0.04 0.00 -0.04 1.89 1.82 1gqoE1 ILE 70 HG12 -0.01 0.03 -0.15 -0.04 1.49 1.32 1gqoE1 ILE 70 HG13 0.04 0.03 -0.28 -0.04 1.21 0.96 1gqoE1 ILE 70 HG23 -0.03 -0.02 -0.25 -0.04 0.93 0.58 1gqoE1 ILE 70 HD13 0.03 -0.00 -0.11 -0.04 0.88 0.76 1gqoE1 VAL 71 H -0.04 0.65 0.35 -0.55 8.24 8.65 1gqoE1 VAL 71 HA -0.04 0.14 0.82 -0.75 4.13 4.29 1gqoE1 VAL 71 HB 0.05 -0.10 0.21 -0.04 2.12 2.24 1gqoE1 VAL 71 HG13 0.03 -0.02 -0.12 -0.04 0.97 0.81 1gqoE1 VAL 71 HG23 -0.05 0.02 -0.18 -0.04 0.95 0.70 1gqoE1 LEU 72 H -0.05 0.87 0.36 -0.55 8.37 9.00 1gqoE1 LEU 72 HA -0.02 0.25 1.12 -0.75 4.35 4.95 1gqoE1 LEU 72 HB2 -0.03 0.04 -0.10 -0.04 1.64 1.52 1gqoE1 LEU 72 HB3 -0.05 0.03 0.11 -0.04 1.64 1.69 1gqoE1 LEU 72 HG -0.07 -0.10 -0.31 -0.04 1.64 1.12 1gqoE1 LEU 72 HD13 -0.02 0.03 -0.16 -0.04 0.93 0.75 1gqoE1 LEU 72 HD23 -0.03 -0.00 -0.13 -0.04 0.89 0.69 1gqoE1 ASN 73 H -0.02 0.70 0.30 -0.55 8.53 8.97 1gqoE1 ASN 73 HA -0.32 0.29 0.98 -0.75 4.76 4.96 1gqoE1 ASN 73 HB2 -0.18 0.07 0.10 -0.04 2.88 2.83 1gqoE1 ASN 73 HB3 0.04 -0.05 0.29 -0.04 2.79 3.04 1gqoE1 ASN 73 HD21 -0.02 -0.09 0.07 -0.04 7.03 6.95 1gqoE1 ASN 73 HD22 0.06 0.04 0.03 -0.04 7.74 7.83 1gqoE1 PRO 74 HA -0.05 0.11 0.59 -0.51 4.44 4.58 1gqoE1 PRO 74 HB2 -0.09 -0.14 -0.01 -0.04 2.28 2.00 1gqoE1 PRO 74 HB3 -0.07 0.10 -0.02 -0.04 2.02 1.99 1gqoE1 PRO 74 HG2 -0.00 0.08 -0.05 -0.04 2.03 2.02 1gqoE1 PRO 74 HG3 -0.05 0.06 -0.03 -0.04 2.03 1.98 1gqoE1 PRO 74 HD2 -0.37 0.16 0.19 -0.04 3.68 3.61 1gqoE1 PRO 74 HD3 -0.15 0.26 -0.14 -0.04 3.65 3.59 1gqoE1 GLY 75 H -0.05 0.13 -0.30 -0.55 8.43 7.66 1gqoE1 GLY 75 HA2 0.08 0.07 0.23 -0.51 4.01 3.88 1gqoE1 GLY 75 HA3 0.02 0.21 0.46 -0.51 4.01 4.18 1gqoE1 ALA 76 H 0.08 0.23 0.21 -0.55 8.40 8.36 1gqoE1 ALA 76 HA 0.25 0.12 0.35 -0.75 4.34 4.30 1gqoE1 ALA 76 HB3 0.26 0.03 0.12 -0.04 1.41 1.78 1gqoE1 LEU 77 H -0.07 0.26 -0.31 -0.55 8.37 7.72 1gqoE1 LEU 77 HA -0.67 0.02 0.24 -0.75 4.35 3.19 1gqoE1 LEU 77 HB2 -0.15 0.21 0.12 -0.04 1.64 1.78 1gqoE1 LEU 77 HB3 -0.28 -0.07 0.12 -0.04 1.64 1.37 1gqoE1 LEU 77 HG -0.12 -0.01 0.13 -0.04 1.64 1.60 1gqoE1 LEU 77 HD13 -0.09 0.00 0.05 -0.04 0.93 0.84 1gqoE1 LEU 77 HD23 -0.43 -0.01 0.02 -0.04 0.89 0.43 1gqoE1 SER 78 H -0.19 0.43 -0.51 -0.55 8.46 7.65 1gqoE1 SER 78 HA -0.16 -0.04 0.32 -0.75 4.49 3.85 1gqoE1 SER 78 HB2 -0.06 0.04 0.05 -0.04 3.95 3.94 1gqoE1 SER 78 HB3 -0.99 0.10 0.00 -0.04 3.93 3.00 1gqoE1 HIS 79 H -0.31 0.54 -0.22 -0.55 8.41 7.88 1gqoE1 HIS 79 HA 0.03 0.24 0.56 -0.75 4.63 4.71 1gqoE1 HIS 79 HB2 0.27 -0.08 0.07 -0.04 3.26 3.48 1gqoE1 HIS 79 HB3 0.16 0.16 0.24 -0.04 3.20 3.72 1gqoE1 HIS 79 HD2 0.32 -0.04 0.08 -0.04 6.97 7.28 1gqoE1 HIS 79 HE1 -0.24 0.05 -0.07 -0.04 7.75 7.45 1gqoE1 TYR 80 H -0.14 0.16 -0.12 -0.55 8.29 7.64 1gqoE1 TYR 80 HA -0.25 0.19 0.73 -0.75 4.56 4.48 1gqoE1 TYR 80 HB2 -0.06 -0.02 0.11 -0.04 3.06 3.05 1gqoE1 TYR 80 HB3 -0.03 0.12 -0.26 -0.04 2.98 2.77 1gqoE1 TYR 80 HD2 0.00 0.02 -0.12 -0.04 7.15 7.01 1gqoE1 TYR 80 HE2 -0.01 -0.04 -0.13 -0.04 6.85 6.63 1gqoE1 SER 81 H -0.35 0.56 0.20 -0.55 8.46 8.32 1gqoE1 SER 81 HA -0.17 0.10 0.34 -0.75 4.49 4.01 1gqoE1 SER 81 HB2 -0.38 0.01 0.15 -0.04 3.95 3.70 1gqoE1 SER 81 HB3 -0.20 0.07 0.19 -0.04 3.93 3.95 1gqoE1 TYR 82 H 0.04 0.43 0.33 -0.55 8.29 8.54 1gqoE1 TYR 82 HA 0.01 0.14 0.28 -0.75 4.56 4.24 1gqoE1 TYR 82 HB2 0.03 -0.00 0.12 -0.04 3.06 3.16 1gqoE1 TYR 82 HB3 0.02 0.04 0.05 -0.04 2.98 3.06 1gqoE1 TYR 82 HD2 0.04 0.01 0.04 -0.04 7.15 7.19 1gqoE1 TYR 82 HE2 0.05 0.03 0.00 -0.04 6.85 6.88 1gqoE1 ALA 83 H 0.07 0.05 -0.19 -0.55 8.40 7.78 1gqoE1 ALA 83 HA 0.07 0.19 0.57 -0.75 4.34 4.42 1gqoE1 ALA 83 HB3 0.04 0.02 0.05 -0.04 1.41 1.48 1gqoE1 ILE 84 H -0.02 0.15 -0.25 -0.55 8.25 7.58 1gqoE1 ILE 84 HA -0.01 0.07 0.32 -0.75 4.18 3.81 1gqoE1 ILE 84 HB -0.06 0.11 0.06 -0.04 1.89 1.96 1gqoE1 ILE 84 HG12 -0.04 0.03 -0.07 -0.04 1.49 1.37 1gqoE1 ILE 84 HG13 -0.05 -0.10 -0.06 -0.04 1.21 0.96 1gqoE1 ILE 84 HG23 -0.03 0.01 -0.17 -0.04 0.93 0.70 1gqoE1 ILE 84 HD13 -0.08 -0.01 0.00 -0.04 0.88 0.76 1gqoE1 ARG 85 H 0.03 0.22 -0.24 -0.55 8.46 7.91 1gqoE1 ARG 85 HA 0.03 0.05 0.37 -0.75 4.34 4.03 1gqoE1 ARG 85 HB2 0.07 0.03 -0.02 -0.04 1.90 1.93 1gqoE1 ARG 85 HB3 0.14 0.07 0.17 -0.04 1.80 2.13 1gqoE1 ARG 85 HG2 0.07 -0.02 -0.27 -0.04 1.67 1.41 1gqoE1 ARG 85 HG3 0.08 0.04 0.08 -0.04 1.67 1.83 1gqoE1 ARG 85 HD2 0.26 0.07 0.05 -0.04 3.22 3.56 1gqoE1 ARG 85 HD3 0.18 -0.04 0.00 -0.04 3.22 3.32 1gqoE1 ASP 86 H 0.08 0.46 -0.22 -0.55 8.40 8.17 1gqoE1 ASP 86 HA 0.06 0.07 0.30 -0.75 4.63 4.30 1gqoE1 ASP 86 HB2 0.07 0.03 0.16 -0.04 2.71 2.93 1gqoE1 ASP 86 HB3 0.06 -0.00 0.05 -0.04 2.70 2.76 1gqoE1 ALA 87 H 0.07 0.25 -0.33 -0.55 8.40 7.83 1gqoE1 ALA 87 HA 0.23 0.03 0.30 -0.75 4.34 4.15 1gqoE1 ALA 87 HB3 0.03 -0.01 0.10 -0.04 1.41 1.50 1gqoE1 VAL 88 H 0.05 0.45 -0.21 -0.55 8.24 7.98 1gqoE1 VAL 88 HA 0.05 -0.00 0.27 -0.75 4.13 3.69 1gqoE1 VAL 88 HB 0.03 0.16 0.13 -0.04 2.12 2.41 1gqoE1 VAL 88 HG13 0.03 0.02 -0.14 -0.04 0.97 0.83 1gqoE1 VAL 88 HG23 0.02 -0.02 -0.04 -0.04 0.95 0.86 1gqoE1 SER 89 H 0.05 0.28 -0.19 -0.55 8.46 8.05 1gqoE1 SER 89 HA 0.03 0.13 0.46 -0.75 4.49 4.36 1gqoE1 SER 89 HB2 0.04 0.01 0.14 -0.04 3.95 4.09 1gqoE1 SER 89 HB3 0.03 -0.06 0.00 -0.04 3.93 3.86 1gqoE1 SER 90 H 0.05 0.34 -0.33 -0.55 8.46 7.98 1gqoE1 SER 90 HA 0.00 0.05 0.53 -0.75 4.49 4.32 1gqoE1 SER 90 HB2 -0.05 -0.11 0.13 -0.04 3.95 3.87 1gqoE1 SER 90 HB3 0.02 0.01 0.07 -0.04 3.93 3.98 1gqoE1 ILE 91 H 0.04 0.42 -0.45 -0.55 8.25 7.70 1gqoE1 ILE 91 HA 0.01 0.20 1.13 -0.75 4.18 4.77 1gqoE1 ILE 91 HB 0.04 -0.19 0.10 -0.04 1.89 1.80 1gqoE1 ILE 91 HG12 0.06 0.11 -0.00 -0.04 1.49 1.62 1gqoE1 ILE 91 HG13 0.05 0.10 -0.34 -0.04 1.21 0.98 1gqoE1 ILE 91 HG23 0.07 0.06 -0.16 -0.04 0.93 0.86 1gqoE1 ILE 91 HD13 0.06 -0.03 -0.12 -0.04 0.88 0.75 1gqoE1 SER 92 H 0.02 0.07 0.13 -0.55 8.46 8.14 1gqoE1 SER 92 HA 0.02 0.23 0.54 -0.75 4.49 4.53 1gqoE1 SER 92 HB2 0.02 -0.00 0.08 -0.04 3.95 4.01 1gqoE1 SER 92 HB3 0.01 -0.04 0.05 -0.04 3.93 3.92 1gqoE1 LEU 93 H 0.05 -0.06 -0.09 -0.55 8.37 7.72 1gqoE1 LEU 93 HA 0.06 0.17 0.65 -0.75 4.35 4.48 1gqoE1 LEU 93 HB2 0.06 -0.08 -0.19 -0.04 1.64 1.39 1gqoE1 LEU 93 HB3 0.08 0.05 -0.26 -0.04 1.64 1.47 1gqoE1 LEU 93 HG 0.06 -0.13 -0.03 -0.04 1.64 1.50 1gqoE1 LEU 93 HD13 0.12 -0.02 -0.37 -0.04 0.93 0.62 1gqoE1 LEU 93 HD23 0.07 0.04 -0.04 -0.04 0.89 0.92 1gqoE1 PRO 94 HA 0.06 0.11 0.53 -0.51 4.44 4.63 1gqoE1 PRO 94 HB2 0.11 -0.06 -0.04 -0.04 2.28 2.24 1gqoE1 PRO 94 HB3 0.08 0.06 0.12 -0.04 2.02 2.25 1gqoE1 PRO 94 HG2 0.05 -0.08 0.29 -0.04 2.03 2.25 1gqoE1 PRO 94 HG3 0.05 0.12 0.19 -0.04 2.03 2.34 1gqoE1 PRO 94 HD2 0.09 0.20 0.22 -0.04 3.68 4.14 1gqoE1 PRO 94 HD3 0.06 0.18 0.28 -0.04 3.65 4.13 1gqoE1 VAL 95 H 0.04 0.18 0.28 -0.55 8.24 8.18 1gqoE1 VAL 95 HA 0.01 0.31 1.05 -0.75 4.13 4.75 1gqoE1 VAL 95 HB 0.01 -0.00 0.15 -0.04 2.12 2.24 1gqoE1 VAL 95 HG13 -0.01 -0.03 -0.22 -0.04 0.97 0.67 1gqoE1 VAL 95 HG23 0.03 0.05 -0.17 -0.04 0.95 0.82 1gqoE1 VAL 96 H -0.03 0.49 0.36 -0.55 8.24 8.51 1gqoE1 VAL 96 HA -0.07 0.19 1.03 -0.75 4.13 4.52 1gqoE1 VAL 96 HB -0.06 -0.07 0.12 -0.04 2.12 2.07 1gqoE1 VAL 96 HG13 -0.13 -0.00 -0.19 -0.04 0.97 0.61 1gqoE1 VAL 96 HG23 -0.03 0.03 -0.15 -0.04 0.95 0.77 1gqoE1 GLU 97 H -0.06 0.60 0.39 -0.55 8.60 8.98 1gqoE1 GLU 97 HA -0.09 0.30 1.02 -0.75 4.29 4.76 1gqoE1 GLU 97 HB2 -0.03 0.01 0.04 -0.04 2.09 2.07 1gqoE1 GLU 97 HB3 -0.01 -0.01 0.20 -0.04 1.99 2.13 1gqoE1 GLU 97 HG2 -0.01 -0.02 -0.14 -0.04 2.34 2.13 1gqoE1 GLU 97 HG3 -0.08 0.05 0.09 -0.04 2.34 2.37 1gqoE1 VAL 98 H -0.24 0.76 0.39 -0.55 8.24 8.60 1gqoE1 VAL 98 HA -0.15 0.32 0.97 -0.75 4.13 4.51 1gqoE1 VAL 98 HB -0.38 -0.03 -0.12 -0.04 2.12 1.55 1gqoE1 VAL 98 HG13 -0.43 -0.04 -0.35 -0.04 0.97 0.11 1gqoE1 VAL 98 HG23 -0.18 0.01 -0.36 -0.04 0.95 0.38 1gqoE1 HIS 99 H -0.06 0.71 0.39 -0.55 8.41 8.91 1gqoE1 HIS 99 HA -0.10 0.12 0.96 -0.75 4.63 4.86 1gqoE1 HIS 99 HB2 -0.09 0.01 0.07 -0.04 3.26 3.22 1gqoE1 HIS 99 HB3 -0.04 -0.09 0.01 -0.04 3.20 3.04 1gqoE1 HIS 99 HD2 -0.07 0.05 -0.24 -0.04 6.97 6.66 1gqoE1 HIS 99 HE1 -0.11 0.12 0.00 -0.04 7.75 7.72 1gqoE1 LEU 100 H 0.04 0.12 0.14 -0.55 8.37 8.12 1gqoE1 LEU 100 HA -0.02 0.11 0.16 -0.75 4.35 3.84 1gqoE1 LEU 100 HB2 0.12 -0.05 0.15 -0.04 1.64 1.82 1gqoE1 LEU 100 HB3 0.10 0.16 -0.04 -0.04 1.64 1.83 1gqoE1 LEU 100 HG 0.03 0.02 -0.47 -0.04 1.64 1.18 1gqoE1 LEU 100 HD13 0.06 -0.02 -0.04 -0.04 0.93 0.89 1gqoE1 LEU 100 HD23 0.13 0.03 -0.02 -0.04 0.89 0.98 1gqoE1 SER 101 H 0.13 0.01 0.04 -0.55 8.46 8.10 1gqoE1 SER 101 HA -0.01 0.32 0.68 -0.75 4.49 4.72 1gqoE1 SER 101 HB2 -0.11 0.05 -0.04 -0.04 3.95 3.81 1gqoE1 SER 101 HB3 -0.02 0.08 -0.09 -0.04 3.93 3.86 1gqoE1 ASN 102 H -0.07 0.29 0.12 -0.55 8.53 8.32 1gqoE1 ASN 102 HA -0.09 0.08 0.53 -0.75 4.76 4.52 1gqoE1 ASN 102 HB2 -0.03 0.14 0.15 -0.04 2.88 3.10 1gqoE1 ASN 102 HB3 -0.06 0.02 0.20 -0.04 2.79 2.92 1gqoE1 ASN 102 HD21 0.03 0.05 -0.05 -0.04 7.03 7.02 1gqoE1 ASN 102 HD22 -0.01 0.06 0.02 -0.04 7.74 7.77 1gqoE1 LEU 103 H -0.28 0.32 0.04 -0.55 8.37 7.90 1gqoE1 LEU 103 HA -0.20 -0.01 0.31 -0.75 4.35 3.70 1gqoE1 LEU 103 HB2 -0.74 0.03 -0.03 -0.04 1.64 0.87 1gqoE1 LEU 103 HB3 -0.32 0.18 -0.06 -0.04 1.64 1.40 1gqoE1 LEU 103 HG -0.28 0.04 0.05 -0.04 1.64 1.41 1gqoE1 LEU 103 HD13 -0.67 0.01 -0.05 -0.04 0.93 0.19 1gqoE1 LEU 103 HD23 -0.09 -0.05 -0.10 -0.04 0.89 0.61 1gqoE1 TYR 104 H -0.59 0.06 -0.31 -0.55 8.29 6.89 1gqoE1 TYR 104 HA -0.74 0.14 0.30 -0.75 4.56 3.51 1gqoE1 TYR 104 HB2 -0.18 -0.00 -0.06 -0.04 3.06 2.78 1gqoE1 TYR 104 HB3 -0.32 0.06 0.06 -0.04 2.98 2.74 1gqoE1 TYR 104 HD2 -0.20 0.02 -0.02 -0.04 7.15 6.91 1gqoE1 TYR 104 HE2 -0.05 0.11 -0.03 -0.04 6.85 6.84 1gqoE1 ALA 105 H -0.09 0.32 -0.54 -0.55 8.40 7.54 1gqoE1 ALA 105 HA -0.03 0.15 0.74 -0.75 4.34 4.44 1gqoE1 ALA 105 HB3 -0.05 -0.01 0.03 -0.04 1.41 1.34 1gqoE1 ARG 106 H -0.04 0.48 -0.30 -0.55 8.46 8.04 1gqoE1 ARG 106 HA -0.04 0.11 0.76 -0.75 4.34 4.42 1gqoE1 ARG 106 HB2 -0.12 0.20 0.11 -0.04 1.90 2.05 1gqoE1 ARG 106 HB3 -0.10 -0.22 0.17 -0.04 1.80 1.61 1gqoE1 ARG 106 HG2 -0.09 0.03 -0.12 -0.04 1.67 1.45 1gqoE1 ARG 106 HG3 -0.10 0.18 -0.15 -0.04 1.67 1.56 1gqoE1 ARG 106 HD2 -0.13 -0.05 -0.15 -0.04 3.22 2.85 1gqoE1 ARG 106 HD3 -0.07 -0.04 -0.19 -0.04 3.22 2.88 1gqoE1 GLU 107 H -0.16 0.04 0.10 -0.55 8.60 8.03 1gqoE1 GLU 107 HA -0.13 0.08 0.39 -0.75 4.29 3.87 1gqoE1 GLU 107 HB2 -0.71 -0.05 0.05 -0.04 2.09 1.34 1gqoE1 GLU 107 HB3 -0.14 -0.05 0.08 -0.04 1.99 1.84 1gqoE1 GLU 107 HG2 0.07 0.04 0.05 -0.04 2.34 2.45 1gqoE1 GLU 107 HG3 -0.04 0.06 0.06 -0.04 2.34 2.37 1gqoE1 GLU 108 H -0.24 0.13 0.18 -0.55 8.60 8.12 1gqoE1 GLU 108 HA -1.45 0.17 0.26 -0.75 4.29 2.52 1gqoE1 GLU 108 HB2 -0.21 0.05 0.15 -0.04 2.09 2.03 1gqoE1 GLU 108 HB3 -0.14 -0.05 0.11 -0.04 1.99 1.86 1gqoE1 GLU 108 HG2 -0.17 -0.00 -0.12 -0.04 2.34 2.01 1gqoE1 GLU 108 HG3 -0.25 0.05 0.06 -0.04 2.34 2.15 1gqoE1 PHE 109 H -0.19 0.03 -0.17 -0.55 8.34 7.45 1gqoE1 PHE 109 HA -0.14 0.11 0.35 -0.75 4.62 4.19 1gqoE1 PHE 109 HB2 -0.10 0.06 0.10 -0.04 3.15 3.17 1gqoE1 PHE 109 HB3 -0.11 -0.02 0.09 -0.04 3.06 2.98 1gqoE1 PHE 109 HD2 -0.16 0.02 -0.14 -0.04 7.28 6.96 1gqoE1 PHE 109 HE2 -0.02 -0.02 -0.03 -0.04 7.38 7.27 1gqoE1 PHE 109 HZ -0.01 -0.02 -0.02 -0.04 7.32 7.22 1gqoE1 ARG 110 H -0.88 0.32 -0.48 -0.55 8.46 6.87 1gqoE1 ARG 110 HA -1.40 0.12 0.56 -0.75 4.34 2.87 1gqoE1 ARG 110 HB2 -0.36 0.22 -0.05 -0.04 1.90 1.67 1gqoE1 ARG 110 HB3 -0.44 -0.10 0.08 -0.04 1.80 1.30 1gqoE1 ARG 110 HG2 -1.01 -0.03 -0.08 -0.04 1.67 0.51 1gqoE1 ARG 110 HG3 -1.41 -0.05 -0.05 -0.04 1.67 0.12 1gqoE1 ARG 110 HD2 -0.26 0.04 0.01 -0.04 3.22 2.97 1gqoE1 ARG 110 HD3 -0.15 -0.04 -0.03 -0.04 3.22 2.96 1gqoE1 HIS 111 H -0.13 0.51 -0.48 -0.55 8.41 7.75 1gqoE1 HIS 111 HA 0.02 0.02 0.42 -0.75 4.63 4.34 1gqoE1 HIS 111 HB2 0.01 0.09 0.07 -0.04 3.26 3.40 1gqoE1 HIS 111 HB3 0.13 -0.06 0.12 -0.04 3.20 3.35 1gqoE1 HIS 111 HD2 -0.18 -0.07 -0.50 -0.04 6.97 6.18 1gqoE1 HIS 111 HE1 -0.02 -0.03 -0.05 -0.04 7.75 7.60 1gqoE1 GLN 112 H 0.09 0.30 -0.31 -0.55 8.47 8.01 1gqoE1 GLN 112 HA 0.14 0.15 0.89 -0.75 4.36 4.78 1gqoE1 GLN 112 HB2 0.10 0.03 -0.05 -0.04 2.15 2.19 1gqoE1 GLN 112 HB3 0.10 -0.03 -0.14 -0.04 2.02 1.91 1gqoE1 GLN 112 HG2 0.11 -0.02 -0.81 -0.04 2.40 1.64 1gqoE1 GLN 112 HG3 0.09 -0.01 -0.17 -0.04 2.39 2.26 1gqoE1 GLN 112 HE21 0.14 -0.03 0.14 -0.04 6.97 7.18 1gqoE1 GLN 112 HE22 0.11 0.08 0.15 -0.04 7.69 7.99 1gqoE1 SER 113 H 0.10 0.24 0.11 -0.55 8.46 8.37 1gqoE1 SER 113 HA 0.04 0.27 0.80 -0.75 4.49 4.85 1gqoE1 SER 113 HB2 0.03 0.06 -0.08 -0.04 3.95 3.92 1gqoE1 SER 113 HB3 0.05 0.06 0.07 -0.04 3.93 4.08 1gqoE1 VAL 114 H -0.05 0.87 0.28 -0.55 8.24 8.79 1gqoE1 VAL 114 HA 0.04 0.21 0.55 -0.75 4.13 4.18 1gqoE1 VAL 114 HB -0.17 -0.02 -0.04 -0.04 2.12 1.86 1gqoE1 VAL 114 HG13 -0.23 0.03 -0.19 -0.04 0.97 0.54 1gqoE1 VAL 114 HG23 -0.33 0.03 -0.46 -0.04 0.95 0.15 1gqoE1 ILE 115 H -0.02 -0.01 -0.17 -0.55 8.25 7.51 1gqoE1 ILE 115 HA 0.02 0.16 0.67 -0.75 4.18 4.28 1gqoE1 ILE 115 HB -0.02 -0.06 0.03 -0.04 1.89 1.80 1gqoE1 ILE 115 HG12 -0.03 0.01 -0.19 -0.04 1.49 1.23 1gqoE1 ILE 115 HG13 -0.07 -0.04 -0.14 -0.04 1.21 0.93 1gqoE1 ILE 115 HG23 -0.01 0.03 -0.19 -0.04 0.93 0.72 1gqoE1 ILE 115 HD13 -0.07 -0.02 -0.13 -0.04 0.88 0.62 1gqoE1 ALA 116 H 0.02 -0.03 -0.18 -0.55 8.40 7.66 1gqoE1 ALA 116 HA 0.01 0.04 0.23 -0.75 4.34 3.86 1gqoE1 ALA 116 HB3 0.03 0.01 -0.02 -0.04 1.41 1.39 1gqoE1 PRO 117 HA 0.02 0.07 0.46 -0.51 4.44 4.48 1gqoE1 PRO 117 HB2 0.05 0.05 -0.21 -0.04 2.28 2.12 1gqoE1 PRO 117 HB3 0.04 0.01 -0.00 -0.04 2.02 2.02 1gqoE1 PRO 117 HG2 0.07 0.05 -0.06 -0.04 2.03 2.05 1gqoE1 PRO 117 HG3 0.05 0.00 -0.00 -0.04 2.03 2.04 1gqoE1 PRO 117 HD2 0.05 0.02 -0.73 -0.04 3.68 2.97 1gqoE1 PRO 117 HD3 0.04 0.08 -0.04 -0.04 3.65 3.70 1gqoE1 VAL 118 H 0.03 0.26 -0.37 -0.55 8.24 7.61 1gqoE1 VAL 118 HA 0.03 0.18 0.80 -0.75 4.13 4.39 1gqoE1 VAL 118 HB 0.03 0.04 0.13 -0.04 2.12 2.28 1gqoE1 VAL 118 HG13 0.04 -0.03 -0.10 -0.04 0.97 0.84 1gqoE1 VAL 118 HG23 0.04 0.03 -0.05 -0.04 0.95 0.92 1gqoE1 ALA 119 H 0.01 0.28 -0.13 -0.55 8.40 8.02 1gqoE1 ALA 119 HA 0.01 0.16 0.76 -0.75 4.34 4.52 1gqoE1 ALA 119 HB3 -0.01 0.03 0.08 -0.04 1.41 1.47 1gqoE1 LYS 120 H 0.00 0.48 0.36 -0.55 8.42 8.71 1gqoE1 LYS 120 HA 0.01 0.14 0.64 -0.75 4.32 4.36 1gqoE1 LYS 120 HB2 -0.03 0.00 0.03 -0.04 1.87 1.83 1gqoE1 LYS 120 HB3 -0.03 -0.03 -0.07 -0.04 1.79 1.62 1gqoE1 LYS 120 HG2 0.06 -0.03 0.12 -0.04 1.46 1.56 1gqoE1 LYS 120 HG3 0.16 -0.04 0.00 -0.04 1.46 1.55 1gqoE1 LYS 120 HD2 0.23 -0.01 0.00 -0.04 1.69 1.88 1gqoE1 LYS 120 HD3 0.08 0.02 0.08 -0.04 1.68 1.82 1gqoE1 LYS 120 HE2 0.06 0.05 -0.02 -0.04 2.99 3.04 1gqoE1 LYS 120 HE3 0.08 0.03 0.01 -0.04 2.99 3.08 1gqoE1 GLY 121 H -0.07 0.23 0.14 -0.55 8.43 8.18 1gqoE1 GLY 121 HA2 -0.06 0.13 0.26 -0.51 4.01 3.84 1gqoE1 GLY 121 HA3 -0.15 0.07 0.45 -0.51 4.01 3.88 1gqoE1 GLN 122 H -0.06 0.28 0.20 -0.55 8.47 8.34 1gqoE1 GLN 122 HA -0.05 0.28 0.98 -0.75 4.36 4.81 1gqoE1 GLN 122 HB2 0.01 -0.00 -0.20 -0.04 2.15 1.92 1gqoE1 GLN 122 HB3 0.02 0.01 -0.01 -0.04 2.02 2.00 1gqoE1 GLN 122 HG2 0.06 -0.04 -0.41 -0.04 2.40 1.97 1gqoE1 GLN 122 HG3 0.06 0.07 -0.07 -0.04 2.39 2.41 1gqoE1 GLN 122 HE21 0.11 -0.01 -0.11 -0.04 6.97 6.92 1gqoE1 GLN 122 HE22 0.11 0.05 -0.10 -0.04 7.69 7.70 1gqoE1 ILE 123 H -0.04 0.66 0.36 -0.55 8.25 8.68 1gqoE1 ILE 123 HA -0.02 0.21 0.98 -0.75 4.18 4.61 1gqoE1 ILE 123 HB -0.09 -0.06 0.11 -0.04 1.89 1.81 1gqoE1 ILE 123 HG12 -0.06 0.09 -0.12 -0.04 1.49 1.36 1gqoE1 ILE 123 HG13 -0.09 -0.04 -0.32 -0.04 1.21 0.71 1gqoE1 ILE 123 HG23 -0.04 -0.01 -0.11 -0.04 0.93 0.73 1gqoE1 ILE 123 HD13 -0.06 0.01 -0.12 -0.04 0.88 0.67 1gqoE1 VAL 124 H 0.02 0.33 0.18 -0.55 8.24 8.23 1gqoE1 VAL 124 HA 0.02 0.24 1.09 -0.75 4.13 4.72 1gqoE1 VAL 124 HB 0.12 0.05 0.07 -0.04 2.12 2.31 1gqoE1 VAL 124 HG13 -0.29 0.02 -0.04 -0.04 0.97 0.62 1gqoE1 VAL 124 HG23 0.01 0.00 -0.23 -0.04 0.95 0.69 1gqoE1 GLY 125 H -0.01 0.46 -0.05 -0.55 8.43 8.28 1gqoE1 GLY 125 HA2 -0.02 -0.06 -0.23 -0.51 4.01 3.19 1gqoE1 GLY 125 HA3 -0.01 0.08 0.40 -0.51 4.01 3.97 1gqoE1 LEU 126 H -0.02 0.13 -0.20 -0.55 8.37 7.73 1gqoE1 LEU 126 HA -0.01 0.20 0.66 -0.75 4.35 4.44 1gqoE1 LEU 126 HB2 -0.03 -0.05 -0.04 -0.04 1.64 1.49 1gqoE1 LEU 126 HB3 -0.01 0.00 0.08 -0.04 1.64 1.66 1gqoE1 LEU 126 HG -0.01 0.03 -0.25 -0.04 1.64 1.37 1gqoE1 LEU 126 HD13 -0.01 0.00 -0.06 -0.04 0.93 0.82 1gqoE1 LEU 126 HD23 -0.00 0.04 -0.18 -0.04 0.89 0.70 1gqoE1 GLY 127 H -0.01 0.45 -0.22 -0.55 8.43 8.11 1gqoE1 GLY 127 HA2 0.03 0.14 0.32 -0.51 4.01 3.99 1gqoE1 GLY 127 HA3 0.01 0.03 0.42 -0.51 4.01 3.96 1gqoE1 ALA 128 H 0.05 0.21 0.17 -0.55 8.40 8.29 1gqoE1 ALA 128 HA 0.21 0.04 0.30 -0.75 4.34 4.13 1gqoE1 ALA 128 HB3 0.08 0.03 0.10 -0.04 1.41 1.57 1gqoE1 GLU 129 H 0.01 0.20 -0.26 -0.55 8.60 8.00 1gqoE1 GLU 129 HA -0.05 0.03 0.30 -0.75 4.29 3.81 1gqoE1 GLU 129 HB2 -0.02 -0.03 0.09 -0.04 2.09 2.09 1gqoE1 GLU 129 HB3 -0.02 0.29 0.09 -0.04 1.99 2.31 1gqoE1 GLU 129 HG2 -0.02 0.06 -0.01 -0.04 2.34 2.33 1gqoE1 GLU 129 HG3 -0.03 -0.06 -0.07 -0.04 2.34 2.14 1gqoE1 GLY 130 H -0.04 0.52 -0.61 -0.55 8.43 7.76 1gqoE1 GLY 130 HA2 -0.06 0.01 0.15 -0.51 4.01 3.60 1gqoE1 GLY 130 HA3 -0.13 0.06 0.12 -0.51 4.01 3.56 1gqoE1 TYR 131 H 0.03 0.38 -0.34 -0.55 8.29 7.81 1gqoE1 TYR 131 HA -0.05 0.04 0.39 -0.75 4.56 4.19 1gqoE1 TYR 131 HB2 -0.06 0.21 0.10 -0.04 3.06 3.26 1gqoE1 TYR 131 HB3 -0.02 0.02 -0.05 -0.04 2.98 2.88 1gqoE1 TYR 131 HD2 -0.03 0.07 -0.01 -0.04 7.15 7.14 1gqoE1 TYR 131 HE2 -0.03 -0.01 -0.10 -0.04 6.85 6.66 1gqoE1 LYS 132 H -0.04 0.29 -0.18 -0.55 8.42 7.94 1gqoE1 LYS 132 HA -0.18 0.05 0.31 -0.75 4.32 3.74 1gqoE1 LYS 132 HB2 -0.24 0.11 0.15 -0.04 1.87 1.85 1gqoE1 LYS 132 HB3 -0.55 0.02 -0.04 -0.04 1.79 1.18 1gqoE1 LYS 132 HG2 -1.67 0.03 -0.02 -0.04 1.46 -0.24 1gqoE1 LYS 132 HG3 -0.39 -0.05 -0.02 -0.04 1.46 0.96 1gqoE1 LYS 132 HD2 -0.26 -0.05 -0.01 -0.04 1.69 1.32 1gqoE1 LYS 132 HD3 -0.56 0.04 -0.02 -0.04 1.68 1.09 1gqoE1 LYS 132 HE2 -0.40 0.05 -0.04 -0.04 2.99 2.56 1gqoE1 LYS 132 HE3 -0.26 -0.03 -0.12 -0.04 2.99 2.53 1gqoE1 LEU 133 H -0.03 0.48 -0.10 -0.55 8.37 8.16 1gqoE1 LEU 133 HA 0.05 0.04 0.42 -0.75 4.35 4.11 1gqoE1 LEU 133 HB2 -0.02 0.09 0.06 -0.04 1.64 1.72 1gqoE1 LEU 133 HB3 0.01 0.01 -0.02 -0.04 1.64 1.60 1gqoE1 LEU 133 HG -0.02 0.12 -0.08 -0.04 1.64 1.61 1gqoE1 LEU 133 HD13 -0.01 -0.02 -0.11 -0.04 0.93 0.75 1gqoE1 LEU 133 HD23 0.02 0.00 -0.04 -0.04 0.89 0.83 1gqoE1 ALA 134 H -0.01 0.46 -0.27 -0.55 8.40 8.04 1gqoE1 ALA 134 HA 0.01 0.01 0.23 -0.75 4.34 3.84 1gqoE1 ALA 134 HB3 -0.04 0.02 -0.03 -0.04 1.41 1.32 1gqoE1 VAL 135 H 0.05 0.57 -0.14 -0.55 8.24 8.17 1gqoE1 VAL 135 HA -0.17 0.02 0.51 -0.75 4.13 3.74 1gqoE1 VAL 135 HB 0.27 0.13 0.12 -0.04 2.12 2.59 1gqoE1 VAL 135 HG13 0.30 -0.00 -0.18 -0.04 0.97 1.05 1gqoE1 VAL 135 HG23 0.12 0.01 -0.05 -0.04 0.95 0.98 1gqoE1 ARG 136 H 0.14 0.54 -0.21 -0.55 8.46 8.38 1gqoE1 ARG 136 HA 0.11 0.04 0.36 -0.75 4.34 4.10 1gqoE1 ARG 136 HB2 0.12 0.10 0.19 -0.04 1.90 2.27 1gqoE1 ARG 136 HB3 0.10 -0.04 0.01 -0.04 1.80 1.84 1gqoE1 ARG 136 HG2 0.16 -0.00 0.00 -0.04 1.67 1.79 1gqoE1 ARG 136 HG3 0.35 0.08 -0.01 -0.04 1.67 2.05 1gqoE1 ARG 136 HD2 0.13 -0.04 -0.08 -0.04 3.22 3.19 1gqoE1 ARG 136 HD3 0.12 -0.01 -0.03 -0.04 3.22 3.26 1gqoE1 TYR 137 H 0.15 0.54 -0.11 -0.55 8.29 8.31 1gqoE1 TYR 137 HA -0.00 0.00 0.30 -0.75 4.56 4.10 1gqoE1 TYR 137 HB2 -0.02 -0.05 0.02 -0.04 3.06 2.97 1gqoE1 TYR 137 HB3 -0.05 0.10 0.10 -0.04 2.98 3.09 1gqoE1 TYR 137 HD2 -0.04 0.00 -0.17 -0.04 7.15 6.90 1gqoE1 TYR 137 HE2 -0.02 -0.01 -0.12 -0.04 6.85 6.67 1gqoE1 LEU 138 H -0.01 0.48 -0.23 -0.55 8.37 8.06 1gqoE1 LEU 138 HA -0.24 0.02 0.40 -0.75 4.35 3.78 1gqoE1 LEU 138 HB2 -0.45 0.09 0.16 -0.04 1.64 1.40 1gqoE1 LEU 138 HB3 -1.02 0.00 -0.12 -0.04 1.64 0.46 1gqoE1 LEU 138 HG -0.45 0.03 -0.01 -0.04 1.64 1.17 1gqoE1 LEU 138 HD13 0.04 0.01 -0.08 -0.04 0.93 0.87 1gqoE1 LEU 138 HD23 -0.46 -0.02 -0.23 -0.04 0.89 0.15 1gqoE1 LEU 139 H -0.04 0.39 -0.34 -0.55 8.37 7.83 1gqoE1 LEU 139 HA 0.17 0.05 0.44 -0.75 4.35 4.26 1gqoE1 LEU 139 HB2 0.07 0.04 0.19 -0.04 1.64 1.89 1gqoE1 LEU 139 HB3 0.08 -0.04 0.03 -0.04 1.64 1.67 1gqoE1 LEU 139 HG 0.30 0.10 -0.03 -0.04 1.64 1.98 1gqoE1 LEU 139 HD13 0.08 -0.03 -0.07 -0.04 0.93 0.88 1gqoE1 LEU 139 HD23 0.23 -0.00 -0.02 -0.04 0.89 1.05 1gqoE1 SER 140 H -0.05 0.90 0.08 -0.55 8.46 8.84 1gqoE1 SER 140 HA -0.03 -0.06 0.20 -0.75 4.49 3.84 1gqoE1 SER 140 HB2 -0.02 -0.11 0.09 -0.04 3.95 3.87 1gqoE1 SER 140 HB3 -0.01 0.01 0.08 -0.04 3.93 3.97 1gqoE1 GLN 141 H -0.22 0.30 -1.00 -0.55 8.47 7.01 1gqoE1 GLN 141 HA -0.12 0.04 0.62 -0.75 4.36 4.15 1gqoE1 GLN 141 HB2 -0.27 0.24 0.09 -0.04 2.15 2.17 1gqoE1 GLN 141 HB3 -0.14 -0.08 0.08 -0.04 2.02 1.84 1gqoE1 GLN 141 HG2 -0.62 -0.04 -0.17 -0.04 2.40 1.52 1gqoE1 GLN 141 HG3 -1.17 -0.04 -0.09 -0.04 2.39 1.05 1gqoE1 GLN 141 HE21 0.02 -0.05 -0.01 -0.04 6.97 6.89 1gqoE1 GLN 141 HE22 -0.11 0.01 -0.07 -0.04 7.69 7.48