============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 28 rings ring int. center anis. iso. TYR 18 0.840 37.707 37.140 159.420 -99.200 -91.000 TYR 21 0.840 30.891 39.375 161.858 -99.200 -91.000 TYR 23 0.840 41.048 42.794 165.649 -99.200 -91.000 TYR 28 0.840 37.773 34.468 175.221 -99.200 -91.000 PHE 29 1.000 39.390 39.509 175.559 -99.200 -91.000 PHE 37 1.000 42.086 42.220 178.741 -99.200 -91.000 TRP 40 1.040 42.761 47.500 172.969 -99.200 -91.000 TRP6 40 1.020 43.109 46.253 170.999 -99.200 -91.000 TRP 44 1.040 32.538 46.973 165.849 -99.200 -91.000 TRP6 44 1.020 31.568 45.789 164.056 -99.200 -91.000 HIS 49 0.900 42.394 50.580 160.220 -99.200 -91.000 PHE 52 1.000 32.280 51.659 149.700 -99.200 -91.000 PHE 54 1.000 43.013 55.488 146.583 -99.200 -91.000 TYR 65 0.840 34.752 40.187 146.648 -99.200 -91.000 TRP 74 1.040 40.670 33.541 170.323 -99.200 -91.000 TRP6 74 1.020 38.569 34.529 169.863 -99.200 -91.000 PHE 81 1.000 44.966 42.008 173.262 -99.200 -91.000 HIS 83 0.900 43.377 34.781 165.649 -99.200 -91.000 TYR 85 0.840 52.927 40.480 166.852 -99.200 -91.000 HIS 87 0.900 43.244 39.173 161.622 -99.200 -91.000 HIS 96 0.900 55.080 45.949 154.075 -99.200 -91.000 PHE 106 1.000 54.406 56.734 139.865 -99.200 -91.000 TYR 109 0.840 54.756 53.983 147.235 -99.200 -91.000 PHE 111 1.000 44.001 54.889 150.244 -99.200 -91.000 TRP 114 1.040 46.376 56.878 157.295 -99.200 -91.000 TRP6 114 1.020 45.091 55.100 158.164 -99.200 -91.000 TYR 115 0.840 44.641 51.732 154.621 -99.200 -91.000 PHE 145 1.000 47.440 48.723 186.623 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sq3H1 SER 3 HA -0.06 0.07 0.21 -0.75 4.49 3.96 1sq3H1 SER 3 HB2 -0.04 0.00 0.11 -0.04 3.95 3.98 1sq3H1 SER 3 HB3 -0.04 -0.03 0.10 -0.04 3.93 3.92 1sq3H1 ILE 4 H -0.09 0.15 0.09 -0.55 8.25 7.86 1sq3H1 ILE 4 HA -0.03 -0.07 0.50 -0.75 4.18 3.83 1sq3H1 ILE 4 HB -0.06 0.09 -0.18 -0.04 1.89 1.70 1sq3H1 ILE 4 HG12 -0.18 -0.03 0.01 -0.04 1.49 1.25 1sq3H1 ILE 4 HG13 -0.16 0.01 0.12 -0.04 1.21 1.14 1sq3H1 ILE 4 HG23 -0.02 -0.03 0.08 -0.04 0.93 0.92 1sq3H1 ILE 4 HD13 -0.11 -0.02 -0.24 -0.04 0.88 0.47 1sq3H1 SER 5 H -0.01 0.06 0.20 -0.55 8.46 8.16 1sq3H1 SER 5 HA -0.02 0.17 0.82 -0.75 4.49 4.70 1sq3H1 SER 5 HB2 -0.01 -0.03 0.16 -0.04 3.95 4.03 1sq3H1 SER 5 HB3 -0.01 0.10 0.16 -0.04 3.93 4.13 1sq3H1 GLU 6 H -0.01 0.12 0.16 -0.55 8.60 8.32 1sq3H1 GLU 6 HA -0.02 0.16 0.41 -0.75 4.29 4.09 1sq3H1 GLU 6 HB2 -0.01 -0.04 0.14 -0.04 2.09 2.14 1sq3H1 GLU 6 HB3 -0.01 0.00 0.05 -0.04 1.99 2.00 1sq3H1 GLU 6 HG2 -0.02 0.07 -0.03 -0.04 2.34 2.31 1sq3H1 GLU 6 HG3 -0.02 0.02 0.05 -0.04 2.34 2.35 1sq3H1 LYS 7 H -0.00 0.05 -0.13 -0.55 8.42 7.79 1sq3H1 LYS 7 HA 0.01 0.08 0.38 -0.75 4.32 4.03 1sq3H1 LYS 7 HB2 0.00 -0.02 0.09 -0.04 1.87 1.89 1sq3H1 LYS 7 HB3 0.01 0.08 0.07 -0.04 1.79 1.90 1sq3H1 LYS 7 HG2 0.01 -0.00 0.09 -0.04 1.46 1.52 1sq3H1 LYS 7 HG3 0.01 -0.02 0.04 -0.04 1.46 1.45 1sq3H1 LYS 7 HD2 0.01 -0.02 0.01 -0.04 1.69 1.64 1sq3H1 LYS 7 HD3 0.01 0.02 0.01 -0.04 1.68 1.67 1sq3H1 LYS 7 HE2 0.02 0.05 -0.01 -0.04 2.99 3.00 1sq3H1 LYS 7 HE3 0.01 -0.02 0.00 -0.04 2.99 2.94 1sq3H1 VAL 9 HA -0.00 -0.08 0.32 -0.75 4.13 3.62 1sq3H1 VAL 9 HB -0.02 0.04 0.08 -0.04 2.12 2.18 1sq3H1 VAL 9 HG13 -0.04 -0.06 -0.11 -0.04 0.97 0.73 1sq3H1 VAL 9 HG23 -0.06 0.04 -0.02 -0.04 0.95 0.88 1sq3H1 GLU 10 H 0.02 0.55 -0.80 -0.55 8.60 7.83 1sq3H1 GLU 10 HA 0.07 0.05 0.56 -0.75 4.29 4.21 1sq3H1 GLU 10 HB2 0.04 0.04 0.11 -0.04 2.09 2.23 1sq3H1 GLU 10 HB3 0.02 0.10 0.13 -0.04 1.99 2.20 1sq3H1 GLU 10 HG2 0.09 -0.04 0.08 -0.04 2.34 2.43 1sq3H1 GLU 10 HG3 0.04 -0.03 0.01 -0.04 2.34 2.32 1sq3H1 ALA 11 H 0.02 0.59 0.38 -0.55 8.40 8.84 1sq3H1 ALA 11 HA 0.01 0.03 0.60 -0.75 4.34 4.23 1sq3H1 ALA 11 HB3 0.02 0.03 0.06 -0.04 1.41 1.48 1sq3H1 LEU 12 H 0.04 0.17 -0.37 -0.55 8.37 7.66 1sq3H1 LEU 12 HA 0.05 0.09 0.30 -0.75 4.35 4.03 1sq3H1 LEU 12 HB2 0.05 0.07 0.12 -0.04 1.64 1.84 1sq3H1 LEU 12 HB3 0.08 0.01 0.03 -0.04 1.64 1.73 1sq3H1 LEU 12 HG 0.09 0.00 -0.05 -0.04 1.64 1.63 1sq3H1 LEU 12 HD13 0.22 -0.00 -0.04 -0.04 0.93 1.07 1sq3H1 LEU 12 HD23 0.10 0.01 -0.08 -0.04 0.89 0.89 1sq3H1 ASN 13 H 0.06 0.40 -0.22 -0.55 8.53 8.22 1sq3H1 ASN 13 HA 0.10 0.05 0.53 -0.75 4.76 4.69 1sq3H1 ASN 13 HB2 0.14 0.06 0.33 -0.04 2.88 3.37 1sq3H1 ASN 13 HB3 0.31 0.04 0.18 -0.04 2.79 3.28 1sq3H1 ASN 13 HD21 -0.04 0.51 0.34 -0.04 7.03 7.79 1sq3H1 ASN 13 HD22 0.04 -0.05 0.11 -0.04 7.74 7.80 1sq3H1 ARG 14 H 0.03 0.53 -0.12 -0.55 8.46 8.35 1sq3H1 ARG 14 HA -0.10 -0.00 0.50 -0.75 4.34 3.99 1sq3H1 ARG 14 HB2 -0.03 0.15 0.17 -0.04 1.90 2.15 1sq3H1 ARG 14 HB3 -0.07 -0.07 0.02 -0.04 1.80 1.64 1sq3H1 ARG 14 HG2 -0.09 0.27 0.14 -0.04 1.67 1.95 1sq3H1 ARG 14 HG3 -0.09 -0.05 0.04 -0.04 1.67 1.53 1sq3H1 ARG 14 HD2 -0.25 -0.04 0.03 -0.04 3.22 2.92 1sq3H1 ARG 14 HD3 -0.48 -0.02 0.04 -0.04 3.22 2.72 1sq3H1 GLN 15 H 0.03 0.44 -0.29 -0.55 8.47 8.11 1sq3H1 GLN 15 HA 0.03 -0.02 0.50 -0.75 4.36 4.12 1sq3H1 GLN 15 HB2 0.01 0.04 0.09 -0.04 2.15 2.25 1sq3H1 GLN 15 HB3 0.02 0.14 0.11 -0.04 2.02 2.25 1sq3H1 GLN 15 HG2 -0.07 -0.01 -0.05 -0.04 2.40 2.24 1sq3H1 GLN 15 HG3 -0.01 0.04 -0.14 -0.04 2.39 2.24 1sq3H1 GLN 15 HE21 0.07 -0.03 -0.03 -0.04 6.97 6.93 1sq3H1 GLN 15 HE22 0.06 0.05 -0.06 -0.04 7.69 7.69 1sq3H1 ILE 16 H 0.09 0.48 -0.12 -0.55 8.25 8.15 1sq3H1 ILE 16 HA 0.13 0.10 0.54 -0.75 4.18 4.19 1sq3H1 ILE 16 HB 0.14 0.07 0.26 -0.04 1.89 2.32 1sq3H1 ILE 16 HG12 0.17 0.21 0.18 -0.04 1.49 2.01 1sq3H1 ILE 16 HG13 0.11 0.11 0.13 -0.04 1.21 1.53 1sq3H1 ILE 16 HG23 0.19 -0.03 -0.06 -0.04 0.93 0.99 1sq3H1 ILE 16 HD13 0.13 -0.05 0.08 -0.04 0.88 1.00 1sq3H1 ASN 17 H 0.13 0.52 -0.09 -0.55 8.53 8.55 1sq3H1 ASN 17 HA 0.15 0.01 0.58 -0.75 4.76 4.75 1sq3H1 ASN 17 HB2 0.19 0.03 0.21 -0.04 2.88 3.26 1sq3H1 ASN 17 HB3 0.04 0.14 0.19 -0.04 2.79 3.12 1sq3H1 ASN 17 HD21 0.15 0.32 -0.11 -0.04 7.03 7.35 1sq3H1 ASN 17 HD22 0.21 -0.13 0.03 -0.04 7.74 7.81 1sq3H1 ALA 18 H 0.08 0.57 -0.10 -0.55 8.40 8.41 1sq3H1 ALA 18 HA 0.15 -0.06 0.42 -0.75 4.34 4.09 1sq3H1 ALA 18 HB3 0.06 0.02 0.14 -0.04 1.41 1.59 1sq3H1 GLU 19 H 0.14 0.54 -0.30 -0.55 8.60 8.44 1sq3H1 GLU 19 HA 0.21 -0.00 0.49 -0.75 4.29 4.23 1sq3H1 GLU 19 HB2 0.16 0.08 0.16 -0.04 2.09 2.46 1sq3H1 GLU 19 HB3 0.21 0.09 0.03 -0.04 1.99 2.29 1sq3H1 GLU 19 HG2 0.15 0.12 -0.02 -0.04 2.34 2.56 1sq3H1 GLU 19 HG3 0.22 0.05 -0.19 -0.04 2.34 2.38 1sq3H1 ILE 20 H 0.14 0.52 -0.07 -0.55 8.25 8.30 1sq3H1 ILE 20 HA 0.07 0.05 0.42 -0.75 4.18 3.97 1sq3H1 ILE 20 HB 0.12 0.07 0.18 -0.04 1.89 2.22 1sq3H1 ILE 20 HG12 0.01 -0.03 0.03 -0.04 1.49 1.46 1sq3H1 ILE 20 HG13 0.08 0.13 0.09 -0.04 1.21 1.47 1sq3H1 ILE 20 HG23 0.04 -0.03 -0.11 -0.04 0.93 0.80 1sq3H1 ILE 20 HD13 0.07 -0.02 -0.01 -0.04 0.88 0.87 1sq3H1 TYR 21 H 0.26 0.81 0.08 -0.55 8.29 8.89 1sq3H1 TYR 21 HA 0.21 0.03 0.65 -0.75 4.56 4.69 1sq3H1 TYR 21 HB2 0.12 -0.01 0.12 -0.04 3.06 3.25 1sq3H1 TYR 21 HB3 0.12 0.07 0.11 -0.04 2.98 3.24 1sq3H1 TYR 21 HD2 0.20 0.06 -0.10 -0.04 7.15 7.26 1sq3H1 TYR 21 HE2 0.18 0.04 -0.24 -0.04 6.85 6.80 1sq3H1 SER 22 H 0.24 0.64 -0.21 -0.55 8.46 8.58 1sq3H1 SER 22 HA -0.14 -0.07 0.31 -0.75 4.49 3.84 1sq3H1 SER 22 HB2 0.18 0.28 0.18 -0.04 3.95 4.55 1sq3H1 SER 22 HB3 0.15 -0.10 0.03 -0.04 3.93 3.98 1sq3H1 ALA 23 H 0.10 0.41 -0.37 -0.55 8.40 8.00 1sq3H1 ALA 23 HA 0.28 0.01 0.39 -0.75 4.34 4.26 1sq3H1 ALA 23 HB3 0.13 0.05 0.13 -0.04 1.41 1.68 1sq3H1 TYR 24 H 0.24 0.56 -0.04 -0.55 8.29 8.50 1sq3H1 TYR 24 HA 0.15 -0.03 0.33 -0.75 4.56 4.26 1sq3H1 TYR 24 HB2 0.13 0.14 0.22 -0.04 3.06 3.50 1sq3H1 TYR 24 HB3 -0.11 0.05 0.13 -0.04 2.98 3.01 1sq3H1 TYR 24 HD2 0.09 0.08 0.03 -0.04 7.15 7.31 1sq3H1 TYR 24 HE2 0.02 -0.01 0.01 -0.04 6.85 6.82 1sq3H1 LEU 25 H -0.31 0.69 -0.27 -0.55 8.37 7.93 1sq3H1 LEU 25 HA -0.25 -0.00 0.42 -0.75 4.35 3.76 1sq3H1 LEU 25 HB2 -0.67 -0.03 0.03 -0.04 1.64 0.92 1sq3H1 LEU 25 HB3 -0.71 0.22 0.11 -0.04 1.64 1.21 1sq3H1 LEU 25 HG -0.39 0.00 -0.30 -0.04 1.64 0.90 1sq3H1 LEU 25 HD13 0.02 -0.02 0.00 -0.04 0.93 0.89 1sq3H1 LEU 25 HD23 -0.47 -0.02 -0.07 -0.04 0.89 0.29 1sq3H1 TYR 26 H -0.25 0.54 -0.10 -0.55 8.29 7.93 1sq3H1 TYR 26 HA -0.08 -0.03 0.39 -0.75 4.56 4.09 1sq3H1 TYR 26 HB2 0.12 0.10 0.04 -0.04 3.06 3.28 1sq3H1 TYR 26 HB3 0.10 -0.06 -0.05 -0.04 2.98 2.93 1sq3H1 TYR 26 HD2 -0.04 0.01 -0.15 -0.04 7.15 6.93 1sq3H1 TYR 26 HE2 -0.06 -0.06 -0.06 -0.04 6.85 6.62 1sq3H1 LEU 27 H 0.10 0.48 -0.21 -0.55 8.37 8.19 1sq3H1 LEU 27 HA -0.16 0.03 0.45 -0.75 4.35 3.92 1sq3H1 LEU 27 HB2 -0.52 -0.01 0.08 -0.04 1.64 1.15 1sq3H1 LEU 27 HB3 -0.22 0.15 0.14 -0.04 1.64 1.66 1sq3H1 LEU 27 HG -0.36 -0.03 -0.13 -0.04 1.64 1.08 1sq3H1 LEU 27 HD13 -0.99 -0.01 0.05 -0.04 0.93 -0.07 1sq3H1 LEU 27 HD23 -0.67 -0.02 -0.02 -0.04 0.89 0.14 1sq3H1 SER 28 H -0.11 0.43 -0.25 -0.55 8.46 7.99 1sq3H1 SER 28 HA -0.07 -0.06 0.30 -0.75 4.49 3.91 1sq3H1 SER 28 HB2 -0.16 0.05 0.17 -0.04 3.95 3.97 1sq3H1 SER 28 HB3 0.15 0.08 0.19 -0.04 3.93 4.31 1sq3H1 ALA 30 HA 0.20 -0.12 0.39 -0.75 4.34 4.05 1sq3H1 ALA 30 HB3 0.00 0.10 0.16 -0.04 1.41 1.63 1sq3H1 SER 31 H 0.03 0.54 -0.63 -0.55 8.46 7.85 1sq3H1 SER 31 HA 0.03 -0.02 0.55 -0.75 4.49 4.30 1sq3H1 SER 31 HB2 -0.02 -0.00 0.10 -0.04 3.95 3.99 1sq3H1 SER 31 HB3 0.03 0.18 0.21 -0.04 3.93 4.30 1sq3H1 TYR 32 H 0.20 0.71 0.23 -0.55 8.29 8.88 1sq3H1 TYR 32 HA 0.02 0.05 0.52 -0.75 4.56 4.40 1sq3H1 TYR 32 HB2 0.29 0.18 0.06 -0.04 3.06 3.56 1sq3H1 TYR 32 HB3 -0.23 0.03 -0.07 -0.04 2.98 2.67 1sq3H1 TYR 32 HD2 -0.67 0.07 -0.06 -0.04 7.15 6.45 1sq3H1 TYR 32 HE2 -0.25 -0.01 -0.14 -0.04 6.85 6.41 1sq3H1 PHE 33 H 0.08 0.30 -0.33 -0.55 8.34 7.84 1sq3H1 PHE 33 HA -0.34 -0.03 0.18 -0.75 4.62 3.68 1sq3H1 PHE 33 HB2 0.04 0.23 -0.01 -0.04 3.15 3.37 1sq3H1 PHE 33 HB3 0.03 0.04 -0.03 -0.04 3.06 3.05 1sq3H1 PHE 33 HD2 -0.13 0.11 -0.08 -0.04 7.28 7.13 1sq3H1 PHE 33 HE2 -0.31 -0.01 -0.05 -0.04 7.38 6.97 1sq3H1 PHE 33 HZ -0.03 -0.02 -0.01 -0.04 7.32 7.23 1sq3H1 ASP 34 H 0.10 0.54 -0.21 -0.55 8.40 8.28 1sq3H1 ASP 34 HA 0.04 -0.06 0.42 -0.75 4.63 4.29 1sq3H1 ASP 34 HB2 0.05 0.29 0.21 -0.04 2.71 3.22 1sq3H1 ASP 34 HB3 0.02 0.14 0.18 -0.04 2.70 3.01 1sq3H1 SER 35 H -0.04 0.55 -0.30 -0.55 8.46 8.12 1sq3H1 SER 35 HA -0.02 -0.01 0.21 -0.75 4.49 3.91 1sq3H1 SER 35 HB2 -0.02 -0.12 0.13 -0.04 3.95 3.90 1sq3H1 SER 35 HB3 -0.01 0.09 0.16 -0.04 3.93 4.13 1sq3H1 ILE 36 H -0.15 0.25 -0.36 -0.55 8.25 7.44 1sq3H1 ILE 36 HA -0.08 0.21 1.00 -0.75 4.18 4.56 1sq3H1 ILE 36 HB -0.12 -0.06 0.20 -0.04 1.89 1.87 1sq3H1 ILE 36 HG12 -0.31 0.14 0.09 -0.04 1.49 1.37 1sq3H1 ILE 36 HG13 -0.11 -0.09 -0.05 -0.04 1.21 0.91 1sq3H1 ILE 36 HG23 -0.23 0.01 -0.07 -0.04 0.93 0.59 1sq3H1 ILE 36 HD13 -0.59 -0.02 -0.07 -0.04 0.88 0.15 1sq3H1 GLY 37 H -0.02 0.50 -0.26 -0.55 8.43 8.10 1sq3H1 GLY 37 HA2 0.01 0.06 0.30 -0.51 4.01 3.86 1sq3H1 GLY 37 HA3 -0.00 0.03 0.26 -0.51 4.01 3.80 1sq3H1 LEU 38 H 0.03 0.44 -0.29 -0.55 8.37 8.00 1sq3H1 LEU 38 HA 0.08 0.07 0.76 -0.75 4.35 4.51 1sq3H1 LEU 38 HB2 0.11 0.04 0.15 -0.04 1.64 1.91 1sq3H1 LEU 38 HB3 0.11 -0.16 0.13 -0.04 1.64 1.68 1sq3H1 LEU 38 HG -0.04 0.17 -0.13 -0.04 1.64 1.60 1sq3H1 LEU 38 HD13 -0.32 -0.01 0.01 -0.04 0.93 0.56 1sq3H1 LEU 38 HD23 0.04 0.02 -0.09 -0.04 0.89 0.82 1sq3H1 LYS 39 H 0.05 0.36 0.07 -0.55 8.42 8.36 1sq3H1 LYS 39 HA 0.06 0.13 0.30 -0.75 4.32 4.06 1sq3H1 LYS 39 HB2 0.03 0.02 0.12 -0.04 1.87 2.00 1sq3H1 LYS 39 HB3 0.03 0.05 0.09 -0.04 1.79 1.91 1sq3H1 LYS 39 HG2 0.03 0.03 -0.03 -0.04 1.46 1.45 1sq3H1 LYS 39 HG3 0.03 0.00 -0.11 -0.04 1.46 1.34 1sq3H1 LYS 39 HD2 0.01 0.00 0.02 -0.04 1.69 1.68 1sq3H1 LYS 39 HD3 0.02 -0.00 0.02 -0.04 1.68 1.67 1sq3H1 LYS 39 HE2 0.02 0.02 0.01 -0.04 2.99 2.99 1sq3H1 LYS 39 HE3 0.01 -0.00 0.01 -0.04 2.99 2.97 1sq3H1 GLY 40 H 0.06 0.01 -0.15 -0.55 8.43 7.80 1sq3H1 GLY 40 HA2 -0.02 0.16 0.41 -0.51 4.01 4.05 1sq3H1 GLY 40 HA3 -0.05 0.29 0.31 -0.51 4.01 4.05 1sq3H1 PHE 41 H 0.21 0.01 -0.14 -0.55 8.34 7.87 1sq3H1 PHE 41 HA -0.22 0.07 0.64 -0.75 4.62 4.36 1sq3H1 PHE 41 HB2 -0.62 0.06 0.11 -0.04 3.15 2.65 1sq3H1 PHE 41 HB3 -1.86 0.05 -0.05 -0.04 3.06 1.16 1sq3H1 PHE 41 HD2 -0.31 -0.03 0.03 -0.04 7.28 6.93 1sq3H1 PHE 41 HE2 -0.13 0.02 -0.01 -0.04 7.38 7.22 1sq3H1 PHE 41 HZ -0.11 0.01 -0.04 -0.04 7.32 7.13 1sq3H1 SER 42 H 0.09 0.49 -0.13 -0.55 8.46 8.37 1sq3H1 SER 42 HA 0.19 0.06 0.46 -0.75 4.49 4.44 1sq3H1 SER 42 HB2 0.15 -0.09 -0.00 -0.04 3.95 3.96 1sq3H1 SER 42 HB3 0.08 0.04 0.07 -0.04 3.93 4.08 1sq3H1 ASN 43 H 0.06 0.09 -0.59 -0.55 8.53 7.54 1sq3H1 ASN 43 HA 0.06 0.05 0.44 -0.75 4.76 4.55 1sq3H1 ASN 43 HB2 0.03 -0.06 0.10 -0.04 2.88 2.90 1sq3H1 ASN 43 HB3 0.02 0.00 0.16 -0.04 2.79 2.94 1sq3H1 ASN 43 HD21 -0.01 0.34 -0.10 -0.04 7.03 7.21 1sq3H1 ASN 43 HD22 0.02 0.24 0.02 -0.04 7.74 7.97 1sq3H1 TRP 44 H 0.17 0.35 -0.12 -0.55 7.97 7.82 1sq3H1 TRP 44 HA -0.06 -0.01 0.37 -0.75 4.62 4.17 1sq3H1 TRP 44 HB2 -0.15 0.01 0.20 -0.04 3.23 3.25 1sq3H1 TRP 44 HB3 -0.08 0.13 0.18 -0.04 3.23 3.41 1sq3H1 TRP 44 HD1 -0.11 0.00 0.08 -0.04 7.22 7.15 1sq3H1 TRP 44 HE1 -0.03 -0.02 0.00 -0.04 10.20 10.11 1sq3H1 TRP 44 HE3 -0.14 0.13 0.00 -0.04 7.59 7.55 1sq3H1 TRP 44 HZ2 0.04 -0.02 -0.07 -0.04 7.44 7.35 1sq3H1 TRP 44 HZ3 -0.52 0.02 -0.03 -0.04 7.13 6.56 1sq3H1 TRP 44 HH2 -0.12 -0.01 -0.02 -0.04 7.19 7.00 1sq3H1 ARG 46 HA 0.15 -0.08 0.34 -0.75 4.34 3.99 1sq3H1 ARG 46 HB2 0.07 0.09 0.14 -0.04 1.90 2.16 1sq3H1 ARG 46 HB3 0.12 -0.09 -0.01 -0.04 1.80 1.78 1sq3H1 ARG 46 HG2 0.04 0.24 0.16 -0.04 1.67 2.07 1sq3H1 ARG 46 HG3 0.03 -0.08 0.02 -0.04 1.67 1.60 1sq3H1 ARG 46 HD2 -0.16 -0.05 0.11 -0.04 3.22 3.08 1sq3H1 ARG 46 HD3 -0.12 0.01 0.05 -0.04 3.22 3.12 1sq3H1 VAL 47 H -0.00 0.72 -0.71 -0.55 8.24 7.70 1sq3H1 VAL 47 HA -0.03 -0.01 0.49 -0.75 4.13 3.82 1sq3H1 VAL 47 HB -0.29 0.19 0.13 -0.04 2.12 2.11 1sq3H1 VAL 47 HG13 -0.22 -0.05 -0.11 -0.04 0.97 0.55 1sq3H1 VAL 47 HG23 -0.07 0.05 -0.11 -0.04 0.95 0.79 1sq3H1 GLN 48 H -0.26 0.76 0.37 -0.55 8.47 8.79 1sq3H1 GLN 48 HA -0.36 0.02 0.46 -0.75 4.36 3.72 1sq3H1 GLN 48 HB2 -1.04 0.05 0.10 -0.04 2.15 1.22 1sq3H1 GLN 48 HB3 -0.25 0.04 -0.06 -0.04 2.02 1.71 1sq3H1 GLN 48 HG2 -0.90 -0.03 -0.03 -0.04 2.40 1.40 1sq3H1 GLN 48 HG3 -0.18 -0.01 -0.04 -0.04 2.39 2.12 1sq3H1 GLN 48 HE21 -0.07 -0.02 -0.01 -0.04 6.97 6.83 1sq3H1 GLN 48 HE22 -0.03 0.01 -0.01 -0.04 7.69 7.62 1sq3H1 TRP 49 H 0.23 0.21 -0.47 -0.55 7.97 7.40 1sq3H1 TRP 49 HA 0.08 0.00 0.46 -0.75 4.62 4.41 1sq3H1 TRP 49 HB2 0.08 0.08 0.07 -0.04 3.23 3.43 1sq3H1 TRP 49 HB3 0.04 0.09 0.11 -0.04 3.23 3.43 1sq3H1 TRP 49 HD1 0.00 0.22 0.12 -0.04 7.22 7.52 1sq3H1 TRP 49 HE1 0.02 -0.05 -0.02 -0.04 10.20 10.11 1sq3H1 TRP 49 HE3 0.10 0.02 -0.36 -0.04 7.59 7.31 1sq3H1 TRP 49 HZ2 0.03 -0.04 -0.03 -0.04 7.44 7.36 1sq3H1 TRP 49 HZ3 0.10 -0.01 -0.08 -0.04 7.13 7.10 1sq3H1 TRP 49 HH2 0.02 -0.04 -0.03 -0.04 7.19 7.11 1sq3H1 GLN 50 H 0.05 0.61 0.04 -0.55 8.47 8.63 1sq3H1 GLN 50 HA -0.65 -0.04 0.22 -0.75 4.36 3.14 1sq3H1 GLN 50 HB2 -0.11 0.07 0.06 -0.04 2.15 2.13 1sq3H1 GLN 50 HB3 -0.18 -0.07 0.07 -0.04 2.02 1.81 1sq3H1 GLN 50 HG2 0.01 -0.09 0.03 -0.04 2.40 2.31 1sq3H1 GLN 50 HG3 0.16 0.28 0.12 -0.04 2.39 2.91 1sq3H1 GLN 50 HE21 -0.02 -0.00 -0.01 -0.04 6.97 6.90 1sq3H1 GLN 50 HE22 -0.05 -0.03 -0.00 -0.04 7.69 7.57 1sq3H1 GLU 51 H -0.16 0.49 -0.36 -0.55 8.60 8.03 1sq3H1 GLU 51 HA -0.19 -0.01 0.40 -0.75 4.29 3.74 1sq3H1 GLU 51 HB2 -0.20 -0.03 0.10 -0.04 2.09 1.92 1sq3H1 GLU 51 HB3 -0.24 0.08 0.14 -0.04 1.99 1.93 1sq3H1 GLU 51 HG2 -0.68 0.04 -0.22 -0.04 2.34 1.44 1sq3H1 GLU 51 HG3 -0.14 -0.03 0.05 -0.04 2.34 2.18 1sq3H1 GLU 52 H -0.13 0.54 -0.04 -0.55 8.60 8.41 1sq3H1 GLU 52 HA -0.34 -0.00 0.41 -0.75 4.29 3.60 1sq3H1 GLU 52 HB2 0.08 -0.04 0.15 -0.04 2.09 2.24 1sq3H1 GLU 52 HB3 0.11 0.09 0.13 -0.04 1.99 2.29 1sq3H1 GLU 52 HG2 0.12 0.22 0.05 -0.04 2.34 2.69 1sq3H1 GLU 52 HG3 0.40 -0.09 -0.18 -0.04 2.34 2.43 1sq3H1 LEU 53 H -0.28 0.50 -0.17 -0.55 8.37 7.88 1sq3H1 LEU 53 HA -0.15 -0.07 0.24 -0.75 4.35 3.61 1sq3H1 LEU 53 HB2 -0.52 0.21 0.14 -0.04 1.64 1.42 1sq3H1 LEU 53 HB3 -0.32 -0.05 0.12 -0.04 1.64 1.34 1sq3H1 LEU 53 HG -0.42 -0.07 0.04 -0.04 1.64 1.15 1sq3H1 LEU 53 HD13 -0.32 -0.02 0.01 -0.04 0.93 0.56 1sq3H1 LEU 53 HD23 -1.65 -0.00 -0.06 -0.04 0.89 -0.86 1sq3H1 HIS 55 HA 0.07 -0.16 0.35 -0.75 4.63 4.14 1sq3H1 HIS 55 HB2 0.17 0.18 0.14 -0.04 3.26 3.71 1sq3H1 HIS 55 HB3 0.38 -0.13 -0.03 -0.04 3.20 3.37 1sq3H1 HIS 55 HD2 0.20 -0.02 0.11 -0.04 6.97 7.22 1sq3H1 HIS 55 HE1 0.07 -0.08 -0.05 -0.04 7.75 7.65 1sq3H1 ALA 56 H 0.15 0.63 -0.71 -0.55 8.40 7.92 1sq3H1 ALA 56 HA 0.19 -0.06 0.42 -0.75 4.34 4.13 1sq3H1 ALA 56 HB3 0.08 -0.01 0.12 -0.04 1.41 1.57 1sq3H1 LYS 58 HA 0.08 -0.12 0.17 -0.75 4.32 3.70 1sq3H1 LYS 58 HB2 -0.11 0.01 0.08 -0.04 1.87 1.80 1sq3H1 LYS 58 HB3 0.06 0.23 0.08 -0.04 1.79 2.12 1sq3H1 LYS 58 HG2 0.19 -0.05 0.08 -0.04 1.46 1.63 1sq3H1 LYS 58 HG3 -0.11 -0.07 0.06 -0.04 1.46 1.31 1sq3H1 LYS 58 HD2 -1.03 0.03 0.04 -0.04 1.69 0.68 1sq3H1 LYS 58 HD3 -1.21 0.04 0.04 -0.04 1.68 0.50 1sq3H1 LYS 58 HE2 -1.06 -0.02 0.03 -0.04 2.99 1.89 1sq3H1 LYS 58 HE3 -1.44 -0.01 0.04 -0.04 2.99 1.53 1sq3H1 PHE 60 HA 0.04 -0.11 0.34 -0.75 4.62 4.13 1sq3H1 PHE 60 HB2 0.04 0.16 0.14 -0.04 3.15 3.44 1sq3H1 PHE 60 HB3 0.03 0.00 -0.09 -0.04 3.06 2.96 1sq3H1 PHE 60 HD2 0.01 0.03 -0.21 -0.04 7.28 7.06 1sq3H1 PHE 60 HE2 -0.01 -0.01 -0.05 -0.04 7.38 7.26 1sq3H1 PHE 60 HZ -0.02 -0.01 -0.02 -0.04 7.32 7.23 1sq3H1 ASP 61 H 0.24 0.35 -1.25 -0.55 8.40 7.20 1sq3H1 ASP 61 HA 0.17 0.03 0.39 -0.75 4.63 4.47 1sq3H1 ASP 61 HB2 0.13 0.18 0.08 -0.04 2.71 3.06 1sq3H1 ASP 61 HB3 0.08 -0.05 0.01 -0.04 2.70 2.70 1sq3H1 PHE 62 H 0.14 0.46 0.35 -0.55 8.34 8.74 1sq3H1 PHE 62 HA -0.23 0.05 0.36 -0.75 4.62 4.04 1sq3H1 PHE 62 HB2 -0.74 0.13 0.11 -0.04 3.15 2.61 1sq3H1 PHE 62 HB3 -0.51 0.03 0.03 -0.04 3.06 2.57 1sq3H1 PHE 62 HD2 -0.46 0.02 -0.09 -0.04 7.28 6.71 1sq3H1 PHE 62 HE2 -0.15 -0.02 -0.07 -0.04 7.38 7.11 1sq3H1 PHE 62 HZ -0.07 -0.12 -0.31 -0.04 7.32 6.77 1sq3H1 VAL 63 H -0.06 0.22 -0.17 -0.55 8.24 7.67 1sq3H1 VAL 63 HA -0.32 0.03 0.40 -0.75 4.13 3.48 1sq3H1 VAL 63 HB -0.21 0.12 0.01 -0.04 2.12 2.00 1sq3H1 VAL 63 HG13 -0.16 0.03 -0.48 -0.04 0.97 0.32 1sq3H1 VAL 63 HG23 -0.02 0.01 -0.03 -0.04 0.95 0.88 1sq3H1 SER 64 H -0.20 0.42 -0.28 -0.55 8.46 7.85 1sq3H1 SER 64 HA -0.18 0.25 0.20 -0.75 4.49 4.01 1sq3H1 SER 64 HB2 -0.23 -0.07 0.12 -0.04 3.95 3.72 1sq3H1 SER 64 HB3 -0.13 0.20 0.19 -0.04 3.93 4.15 1sq3H1 GLU 65 H -0.20 0.34 -0.37 -0.55 8.60 7.83 1sq3H1 GLU 65 HA -0.10 0.02 0.33 -0.75 4.29 3.78 1sq3H1 GLU 65 HB2 -0.08 0.17 0.14 -0.04 2.09 2.29 1sq3H1 GLU 65 HB3 -0.20 0.01 0.07 -0.04 1.99 1.83 1sq3H1 GLU 65 HG2 -0.06 -0.02 0.13 -0.04 2.34 2.34 1sq3H1 GLU 65 HG3 -0.03 -0.04 0.03 -0.04 2.34 2.25 1sq3H1 ARG 66 H -0.41 0.48 -0.17 -0.55 8.46 7.81 1sq3H1 ARG 66 HA -0.22 0.06 0.71 -0.75 4.34 4.14 1sq3H1 ARG 66 HB2 -0.43 0.10 0.16 -0.04 1.90 1.69 1sq3H1 ARG 66 HB3 -0.26 -0.15 0.16 -0.04 1.80 1.51 1sq3H1 ARG 66 HG2 -1.14 0.16 0.07 -0.04 1.67 0.72 1sq3H1 ARG 66 HG3 -0.91 -0.10 0.02 -0.04 1.67 0.64 1sq3H1 ARG 66 HD2 -0.23 0.05 0.01 -0.04 3.22 3.01 1sq3H1 ARG 66 HD3 -0.18 -0.10 -0.03 -0.04 3.22 2.87 1sq3H1 GLY 67 H -0.17 0.38 -0.41 -0.55 8.43 7.68 1sq3H1 GLY 67 HA2 -0.10 0.03 0.29 -0.51 4.01 3.72 1sq3H1 GLY 67 HA3 -0.10 0.09 0.69 -0.51 4.01 4.18 1sq3H1 GLY 68 H -0.17 0.30 -0.08 -0.55 8.43 7.93 1sq3H1 GLY 68 HA2 -0.09 0.10 0.55 -0.51 4.01 4.05 1sq3H1 GLY 68 HA3 -0.12 -0.02 0.18 -0.51 4.01 3.54 1sq3H1 ARG 69 H -0.09 0.16 0.04 -0.55 8.46 8.02 1sq3H1 ARG 69 HA -0.14 0.17 0.76 -0.75 4.34 4.38 1sq3H1 ARG 69 HB2 -0.07 0.03 -0.10 -0.04 1.90 1.72 1sq3H1 ARG 69 HB3 -0.07 -0.05 0.04 -0.04 1.80 1.68 1sq3H1 ARG 69 HG2 -0.06 -0.07 -0.10 -0.04 1.67 1.40 1sq3H1 ARG 69 HG3 -0.09 0.17 -0.39 -0.04 1.67 1.32 1sq3H1 ARG 69 HD2 -0.09 0.03 0.03 -0.04 3.22 3.14 1sq3H1 ARG 69 HD3 -0.06 -0.04 -0.04 -0.04 3.22 3.04 1sq3H1 VAL 70 H -0.26 0.18 0.09 -0.55 8.24 7.69 1sq3H1 VAL 70 HA -0.14 0.09 0.74 -0.75 4.13 4.06 1sq3H1 VAL 70 HB -0.59 -0.03 0.13 -0.04 2.12 1.59 1sq3H1 VAL 70 HG13 -0.11 0.00 -0.11 -0.04 0.97 0.71 1sq3H1 VAL 70 HG23 -0.65 0.02 0.04 -0.04 0.95 0.31 1sq3H1 LYS 71 H -0.07 0.23 0.19 -0.55 8.42 8.22 1sq3H1 LYS 71 HA -0.14 0.10 0.62 -0.75 4.32 4.15 1sq3H1 LYS 71 HB2 -0.14 0.01 0.07 -0.04 1.87 1.77 1sq3H1 LYS 71 HB3 -0.14 -0.01 0.13 -0.04 1.79 1.73 1sq3H1 LYS 71 HG2 -0.46 -0.05 -0.07 -0.04 1.46 0.83 1sq3H1 LYS 71 HG3 -0.94 0.04 -0.44 -0.04 1.46 0.07 1sq3H1 LYS 71 HD2 -0.25 0.05 0.08 -0.04 1.69 1.53 1sq3H1 LYS 71 HD3 -0.16 -0.03 0.04 -0.04 1.68 1.49 1sq3H1 LYS 71 HE2 -0.11 -0.05 -0.01 -0.04 2.99 2.78 1sq3H1 LYS 71 HE3 -0.30 -0.02 -0.04 -0.04 2.99 2.59 1sq3H1 LEU 72 H -0.14 0.15 0.05 -0.55 8.37 7.88 1sq3H1 LEU 72 HA -0.02 0.18 0.88 -0.75 4.35 4.64 1sq3H1 LEU 72 HB2 -0.03 -0.05 0.06 -0.04 1.64 1.58 1sq3H1 LEU 72 HB3 0.02 0.09 -0.02 -0.04 1.64 1.69 1sq3H1 LEU 72 HG 0.09 -0.04 -0.14 -0.04 1.64 1.51 1sq3H1 LEU 72 HD13 0.07 0.00 -0.03 -0.04 0.93 0.93 1sq3H1 LEU 72 HD23 0.17 0.04 -0.03 -0.04 0.89 1.03 1sq3H1 TYR 73 H 0.18 0.23 0.14 -0.55 8.29 8.29 1sq3H1 TYR 73 HA 0.02 0.14 0.89 -0.75 4.56 4.86 1sq3H1 TYR 73 HB2 0.03 0.09 -0.01 -0.04 3.06 3.12 1sq3H1 TYR 73 HB3 0.02 -0.08 0.09 -0.04 2.98 2.97 1sq3H1 TYR 73 HD2 0.02 0.01 -0.03 -0.04 7.15 7.11 1sq3H1 TYR 73 HE2 0.01 0.00 -0.09 -0.04 6.85 6.73 1sq3H1 ALA 74 H 0.16 0.06 0.12 -0.55 8.40 8.19 1sq3H1 ALA 74 HA 0.08 0.05 0.23 -0.75 4.34 3.94 1sq3H1 ALA 74 HB3 0.08 0.00 0.02 -0.04 1.41 1.47 1sq3H1 VAL 75 H 0.08 0.16 0.10 -0.55 8.24 8.03 1sq3H1 VAL 75 HA 0.16 0.15 0.92 -0.75 4.13 4.61 1sq3H1 VAL 75 HB 0.01 -0.04 0.18 -0.04 2.12 2.22 1sq3H1 VAL 75 HG13 0.24 0.05 -0.09 -0.04 0.97 1.13 1sq3H1 VAL 75 HG23 0.05 0.01 -0.05 -0.04 0.95 0.93 1sq3H1 GLU 76 H 0.13 0.12 -0.02 -0.55 8.60 8.28 1sq3H1 GLU 76 HA 0.12 -0.02 0.19 -0.75 4.29 3.83 1sq3H1 GLU 76 HB2 -0.06 -0.01 0.07 -0.04 2.09 2.05 1sq3H1 GLU 76 HB3 0.02 0.12 -0.03 -0.04 1.99 2.05 1sq3H1 GLU 76 HG2 -0.00 -0.02 -0.02 -0.04 2.34 2.26 1sq3H1 GLU 76 HG3 -0.01 0.02 0.01 -0.04 2.34 2.31 1sq3H1 GLU 77 H 0.12 0.01 0.13 -0.55 8.60 8.31 1sq3H1 GLU 77 HA 0.20 0.16 0.63 -0.75 4.29 4.53 1sq3H1 GLU 77 HB2 0.09 0.01 0.12 -0.04 2.09 2.27 1sq3H1 GLU 77 HB3 0.08 -0.12 0.19 -0.04 1.99 2.10 1sq3H1 GLU 77 HG2 0.03 -0.11 -0.04 -0.04 2.34 2.19 1sq3H1 GLU 77 HG3 0.01 0.34 -0.19 -0.04 2.34 2.46 1sq3H1 PRO 78 HA 0.25 0.03 0.44 -0.51 4.44 4.65 1sq3H1 PRO 78 HB2 -0.06 0.13 0.11 -0.04 2.28 2.41 1sq3H1 PRO 78 HB3 -0.18 -0.03 -0.01 -0.04 2.02 1.76 1sq3H1 PRO 78 HG2 -0.22 0.06 0.01 -0.04 2.03 1.84 1sq3H1 PRO 78 HG3 -0.55 0.11 -0.02 -0.04 2.03 1.53 1sq3H1 PRO 78 HD2 -0.17 -0.01 0.21 -0.04 3.68 3.67 1sq3H1 PRO 78 HD3 -0.10 0.23 0.23 -0.04 3.65 3.96 1sq3H1 PRO 79 HA -0.17 0.05 0.62 -0.51 4.44 4.43 1sq3H1 PRO 79 HB2 -0.71 0.03 -0.00 -0.04 2.28 1.55 1sq3H1 PRO 79 HB3 -0.24 -0.01 0.15 -0.04 2.02 1.87 1sq3H1 PRO 79 HG2 0.10 0.06 0.02 -0.04 2.03 2.16 1sq3H1 PRO 79 HG3 0.13 0.01 0.06 -0.04 2.03 2.19 1sq3H1 PRO 79 HD2 0.15 0.11 0.21 -0.04 3.68 4.11 1sq3H1 PRO 79 HD3 0.16 0.13 0.11 -0.04 3.65 4.01 1sq3H1 SER 80 H -0.48 -0.09 0.19 -0.55 8.46 7.54 1sq3H1 SER 80 HA -0.14 0.24 0.82 -0.75 4.49 4.65 1sq3H1 SER 80 HB2 -0.05 0.02 0.08 -0.04 3.95 3.95 1sq3H1 SER 80 HB3 -0.12 0.11 -0.27 -0.04 3.93 3.61 1sq3H1 GLU 81 H -0.66 -0.01 0.19 -0.55 8.60 7.57 1sq3H1 GLU 81 HA -0.22 0.28 0.91 -0.75 4.29 4.50 1sq3H1 GLU 81 HB2 -0.23 -0.06 0.04 -0.04 2.09 1.80 1sq3H1 GLU 81 HB3 -0.10 0.03 0.05 -0.04 1.99 1.92 1sq3H1 GLU 81 HG2 -0.10 -0.07 -0.31 -0.04 2.34 1.82 1sq3H1 GLU 81 HG3 -0.05 -0.02 -0.04 -0.04 2.34 2.19 1sq3H1 TRP 82 H -0.39 0.35 0.14 -0.55 7.97 7.53 1sq3H1 TRP 82 HA -0.19 0.13 0.45 -0.75 4.62 4.25 1sq3H1 TRP 82 HB2 -0.97 0.02 -0.06 -0.04 3.23 2.18 1sq3H1 TRP 82 HB3 -0.25 -0.11 0.00 -0.04 3.23 2.83 1sq3H1 TRP 82 HD1 -0.02 -0.04 -0.12 -0.04 7.22 6.99 1sq3H1 TRP 82 HE1 0.03 0.01 -0.04 -0.04 10.20 10.17 1sq3H1 TRP 82 HE3 -1.26 -0.08 -0.36 -0.04 7.59 5.86 1sq3H1 TRP 82 HZ2 -0.31 0.04 -0.13 -0.04 7.44 7.00 1sq3H1 TRP 82 HZ3 -0.22 0.15 -0.23 -0.04 7.13 6.79 1sq3H1 TRP 82 HH2 -0.19 0.18 -0.16 -0.04 7.19 6.97 1sq3H1 ASP 83 H 0.10 0.15 0.09 -0.55 8.40 8.20 1sq3H1 ASP 83 HA 0.08 0.12 0.31 -0.75 4.63 4.39 1sq3H1 ASP 83 HB2 0.08 -0.05 0.02 -0.04 2.71 2.72 1sq3H1 ASP 83 HB3 0.06 0.04 0.09 -0.04 2.70 2.85 1sq3H1 SER 84 H 0.18 0.09 -0.50 -0.55 8.46 7.69 1sq3H1 SER 84 HA 0.15 0.25 0.62 -0.75 4.49 4.76 1sq3H1 SER 84 HB2 0.07 0.09 0.06 -0.04 3.95 4.13 1sq3H1 SER 84 HB3 0.08 0.23 -0.51 -0.04 3.93 3.69 1sq3H1 PRO 85 HA 0.27 0.10 0.43 -0.51 4.44 4.73 1sq3H1 PRO 85 HB2 -0.02 0.06 0.04 -0.04 2.28 2.31 1sq3H1 PRO 85 HB3 -0.22 0.07 0.07 -0.04 2.02 1.90 1sq3H1 PRO 85 HG2 -0.11 0.11 0.08 -0.04 2.03 2.07 1sq3H1 PRO 85 HG3 -0.02 0.08 0.07 -0.04 2.03 2.11 1sq3H1 PRO 85 HD2 0.04 0.13 0.21 -0.04 3.68 4.02 1sq3H1 PRO 85 HD3 0.05 0.21 0.20 -0.04 3.65 4.07 1sq3H1 LEU 86 H 0.08 0.16 -0.24 -0.55 8.37 7.83 1sq3H1 LEU 86 HA 0.10 0.12 0.28 -0.75 4.35 4.09 1sq3H1 LEU 86 HB2 0.04 0.11 0.01 -0.04 1.64 1.76 1sq3H1 LEU 86 HB3 0.06 -0.05 0.03 -0.04 1.64 1.64 1sq3H1 LEU 86 HG 0.06 -0.03 -0.21 -0.04 1.64 1.42 1sq3H1 LEU 86 HD13 0.04 -0.00 0.02 -0.04 0.93 0.94 1sq3H1 LEU 86 HD23 0.02 0.03 -0.07 -0.04 0.89 0.83 1sq3H1 ALA 87 H 0.10 0.09 -0.34 -0.55 8.40 7.71 1sq3H1 ALA 87 HA 0.12 0.07 0.30 -0.75 4.34 4.08 1sq3H1 ALA 87 HB3 0.15 0.01 0.04 -0.04 1.41 1.57 1sq3H1 ALA 88 H -0.00 0.53 -0.09 -0.55 8.40 8.29 1sq3H1 ALA 88 HA -0.86 0.04 0.41 -0.75 4.34 3.17 1sq3H1 ALA 88 HB3 -0.56 0.04 0.04 -0.04 1.41 0.88 1sq3H1 PHE 89 H 0.20 0.52 -0.21 -0.55 8.34 8.30 1sq3H1 PHE 89 HA -0.03 0.02 0.23 -0.75 4.62 4.09 1sq3H1 PHE 89 HB2 0.00 0.17 0.11 -0.04 3.15 3.39 1sq3H1 PHE 89 HB3 -0.03 -0.03 -0.01 -0.04 3.06 2.95 1sq3H1 PHE 89 HD2 -0.04 -0.01 0.05 -0.04 7.28 7.25 1sq3H1 PHE 89 HE2 -0.59 0.01 0.01 -0.04 7.38 6.76 1sq3H1 PHE 89 HZ -1.84 0.05 0.01 -0.04 7.32 5.50 1sq3H1 GLU 90 H 0.17 0.43 -0.15 -0.55 8.60 8.50 1sq3H1 GLU 90 HA 0.20 0.00 0.61 -0.75 4.29 4.35 1sq3H1 GLU 90 HB2 0.15 0.07 0.13 -0.04 2.09 2.40 1sq3H1 GLU 90 HB3 0.13 -0.05 0.06 -0.04 1.99 2.09 1sq3H1 GLU 90 HG2 0.09 -0.04 0.04 -0.04 2.34 2.39 1sq3H1 GLU 90 HG3 0.11 0.17 -0.05 -0.04 2.34 2.52 1sq3H1 HIS 91 H 0.24 0.65 -0.09 -0.55 8.41 8.66 1sq3H1 HIS 91 HA 0.18 -0.04 0.47 -0.75 4.63 4.48 1sq3H1 HIS 91 HB2 0.28 -0.04 0.14 -0.04 3.26 3.60 1sq3H1 HIS 91 HB3 0.07 0.23 0.20 -0.04 3.20 3.66 1sq3H1 HIS 91 HD2 0.53 -0.03 -0.00 -0.04 6.97 7.43 1sq3H1 HIS 91 HE1 0.34 0.00 -0.03 -0.04 7.75 8.02 1sq3H1 VAL 92 H 0.11 0.45 -0.09 -0.55 8.24 8.16 1sq3H1 VAL 92 HA 0.21 0.05 0.30 -0.75 4.13 3.94 1sq3H1 VAL 92 HB 0.11 0.10 0.18 -0.04 2.12 2.46 1sq3H1 VAL 92 HG13 0.12 -0.00 -0.09 -0.04 0.97 0.96 1sq3H1 VAL 92 HG23 -0.37 0.05 -0.09 -0.04 0.95 0.51 1sq3H1 TYR 93 H 0.33 0.63 -0.09 -0.55 8.29 8.62 1sq3H1 TYR 93 HA 0.16 0.01 0.32 -0.75 4.56 4.30 1sq3H1 TYR 93 HB2 0.13 0.00 0.05 -0.04 3.06 3.20 1sq3H1 TYR 93 HB3 0.12 0.11 0.19 -0.04 2.98 3.37 1sq3H1 TYR 93 HD2 0.09 0.02 0.03 -0.04 7.15 7.25 1sq3H1 TYR 93 HE2 0.06 0.00 -0.02 -0.04 6.85 6.84 1sq3H1 GLU 94 H 0.26 0.63 -0.15 -0.55 8.60 8.79 1sq3H1 GLU 94 HA -0.00 -0.03 0.27 -0.75 4.29 3.77 1sq3H1 GLU 94 HB2 0.16 0.23 0.19 -0.04 2.09 2.63 1sq3H1 GLU 94 HB3 0.08 -0.01 0.02 -0.04 1.99 2.04 1sq3H1 GLU 94 HG2 0.13 -0.00 0.01 -0.04 2.34 2.44 1sq3H1 GLU 94 HG3 0.06 -0.03 0.02 -0.04 2.34 2.35 1sq3H1 HIS 95 H 0.34 0.70 -0.14 -0.55 8.41 8.77 1sq3H1 HIS 95 HA 0.12 -0.03 0.45 -0.75 4.63 4.42 1sq3H1 HIS 95 HB2 0.38 -0.03 0.09 -0.04 3.26 3.66 1sq3H1 HIS 95 HB3 0.28 0.16 0.18 -0.04 3.20 3.78 1sq3H1 HIS 95 HD2 0.18 -0.00 -0.45 -0.04 6.97 6.65 1sq3H1 HIS 95 HE1 0.22 -0.00 -0.10 -0.04 7.75 7.82 1sq3H1 GLU 96 H 0.24 0.79 -0.04 -0.55 8.60 9.04 1sq3H1 GLU 96 HA 0.25 0.00 0.46 -0.75 4.29 4.25 1sq3H1 GLU 96 HB2 0.10 0.11 0.12 -0.04 2.09 2.38 1sq3H1 GLU 96 HB3 0.10 -0.10 -0.00 -0.04 1.99 1.96 1sq3H1 GLU 96 HG2 0.37 0.05 0.01 -0.04 2.34 2.73 1sq3H1 GLU 96 HG3 0.24 -0.01 -0.06 -0.04 2.34 2.48 1sq3H1 VAL 97 H -0.11 0.55 -0.19 -0.55 8.24 7.94 1sq3H1 VAL 97 HA -0.12 -0.01 0.42 -0.75 4.13 3.67 1sq3H1 VAL 97 HB -0.14 0.14 0.19 -0.04 2.12 2.27 1sq3H1 VAL 97 HG13 -0.04 -0.03 -0.07 -0.04 0.97 0.79 1sq3H1 VAL 97 HG23 -0.52 0.01 0.02 -0.04 0.95 0.42 1sq3H1 ASN 98 H -0.01 0.48 -0.15 -0.55 8.53 8.30 1sq3H1 ASN 98 HA -0.03 0.00 0.58 -0.75 4.76 4.56 1sq3H1 ASN 98 HB2 -0.06 0.12 0.18 -0.04 2.88 3.09 1sq3H1 ASN 98 HB3 -0.06 -0.05 0.09 -0.04 2.79 2.73 1sq3H1 ASN 98 HD21 -0.00 -0.08 -0.01 -0.04 7.03 6.90 1sq3H1 ASN 98 HD22 0.00 0.15 0.02 -0.04 7.74 7.87 1sq3H1 VAL 99 H 0.01 0.44 -0.21 -0.55 8.24 7.93 1sq3H1 VAL 99 HA -0.00 0.03 0.41 -0.75 4.13 3.81 1sq3H1 VAL 99 HB 0.12 0.07 0.21 -0.04 2.12 2.48 1sq3H1 VAL 99 HG13 0.12 -0.01 -0.10 -0.04 0.97 0.94 1sq3H1 VAL 99 HG23 0.11 0.03 0.00 -0.04 0.95 1.04 1sq3H1 THR 100 H -0.03 0.63 -0.08 -0.55 8.28 8.25 1sq3H1 THR 100 HA -0.13 0.01 0.35 -0.75 4.39 3.86 1sq3H1 THR 100 HB -0.10 0.23 0.21 -0.04 4.32 4.62 1sq3H1 THR 100 HG23 -0.28 -0.03 -0.04 -0.04 1.22 0.83 1sq3H1 LYS 101 H -0.07 0.38 -0.32 -0.55 8.42 7.86 1sq3H1 LYS 101 HA -0.04 -0.03 0.22 -0.75 4.32 3.71 1sq3H1 LYS 101 HB2 -0.02 0.10 0.15 -0.04 1.87 2.06 1sq3H1 LYS 101 HB3 -0.02 0.12 0.14 -0.04 1.79 1.99 1sq3H1 LYS 101 HG2 0.02 -0.02 -0.02 -0.04 1.46 1.39 1sq3H1 LYS 101 HG3 0.03 -0.04 0.04 -0.04 1.46 1.45 1sq3H1 LYS 101 HD2 0.01 -0.02 -0.00 -0.04 1.69 1.64 1sq3H1 LYS 101 HD3 -0.00 0.03 0.01 -0.04 1.68 1.68 1sq3H1 LYS 101 HE2 0.02 -0.01 -0.02 -0.04 2.99 2.94 1sq3H1 LYS 101 HE3 0.02 -0.03 -0.01 -0.04 2.99 2.92 1sq3H1 ARG 102 H -0.03 0.53 -0.14 -0.55 8.46 8.26 1sq3H1 ARG 102 HA -0.00 -0.03 0.42 -0.75 4.34 3.98 1sq3H1 ARG 102 HB2 -0.02 0.16 0.22 -0.04 1.90 2.22 1sq3H1 ARG 102 HB3 -0.01 0.06 0.03 -0.04 1.80 1.84 1sq3H1 ARG 102 HG2 -0.02 -0.02 0.04 -0.04 1.67 1.63 1sq3H1 ARG 102 HG3 -0.01 -0.01 0.01 -0.04 1.67 1.62 1sq3H1 ARG 102 HD2 0.00 -0.03 0.21 -0.04 3.22 3.35 1sq3H1 ARG 102 HD3 -0.01 -0.03 0.03 -0.04 3.22 3.17 1sq3H1 ILE 103 H -0.06 0.51 -0.28 -0.55 8.25 7.88 1sq3H1 ILE 103 HA -0.02 0.02 0.43 -0.75 4.18 3.85 1sq3H1 ILE 103 HB -0.05 0.19 0.13 -0.04 1.89 2.11 1sq3H1 ILE 103 HG12 0.06 -0.03 -0.10 -0.04 1.49 1.38 1sq3H1 ILE 103 HG13 -0.05 -0.05 0.02 -0.04 1.21 1.08 1sq3H1 ILE 103 HG23 -0.08 0.00 -0.13 -0.04 0.93 0.67 1sq3H1 ILE 103 HD13 -0.05 0.00 -0.07 -0.04 0.88 0.73 1sq3H1 HIS 104 H -0.13 0.61 0.06 -0.55 8.41 8.41 1sq3H1 HIS 104 HA 0.02 -0.01 0.40 -0.75 4.63 4.29 1sq3H1 HIS 104 HB2 0.02 0.11 0.11 -0.04 3.26 3.46 1sq3H1 HIS 104 HB3 0.02 -0.06 -0.00 -0.04 3.20 3.12 1sq3H1 HIS 104 HD2 0.01 -0.03 -0.03 -0.04 6.97 6.88 1sq3H1 HIS 104 HE1 -0.00 -0.02 -0.00 -0.04 7.75 7.68 1sq3H1 GLU 105 H 0.07 0.39 -0.47 -0.55 8.60 8.05 1sq3H1 GLU 105 HA 0.07 -0.02 0.41 -0.75 4.29 4.00 1sq3H1 GLU 105 HB2 0.03 0.14 0.19 -0.04 2.09 2.41 1sq3H1 GLU 105 HB3 0.03 -0.06 0.06 -0.04 1.99 1.98 1sq3H1 GLU 105 HG2 0.04 -0.07 0.02 -0.04 2.34 2.29 1sq3H1 GLU 105 HG3 0.06 0.01 -0.00 -0.04 2.34 2.37 1sq3H1 LEU 106 H 0.04 0.49 -0.03 -0.55 8.37 8.32 1sq3H1 LEU 106 HA 0.05 -0.03 0.39 -0.75 4.35 4.00 1sq3H1 LEU 106 HB2 0.02 0.18 0.18 -0.04 1.64 1.98 1sq3H1 LEU 106 HB3 0.04 -0.07 -0.06 -0.04 1.64 1.51 1sq3H1 LEU 106 HG 0.01 0.13 0.08 -0.04 1.64 1.82 1sq3H1 LEU 106 HD13 -0.03 -0.03 -0.05 -0.04 0.93 0.78 1sq3H1 LEU 106 HD23 0.03 -0.00 -0.12 -0.04 0.89 0.76 1sq3H1 VAL 107 H 0.09 0.34 -0.33 -0.55 8.24 7.79 1sq3H1 VAL 107 HA 0.13 -0.00 0.39 -0.75 4.13 3.90 1sq3H1 VAL 107 HB 0.13 0.09 0.14 -0.04 2.12 2.43 1sq3H1 VAL 107 HG13 0.21 -0.03 -0.18 -0.04 0.97 0.93 1sq3H1 VAL 107 HG23 0.02 0.04 -0.04 -0.04 0.95 0.92 1sq3H1 GLU 108 H 0.10 0.53 -0.03 -0.55 8.60 8.65 1sq3H1 GLU 108 HA 0.09 -0.03 0.34 -0.75 4.29 3.93 1sq3H1 GLU 108 HB2 0.06 0.13 0.16 -0.04 2.09 2.40 1sq3H1 GLU 108 HB3 0.05 -0.08 0.13 -0.04 1.99 2.05 1sq3H1 GLU 108 HG2 0.06 0.15 0.06 -0.04 2.34 2.57 1sq3H1 GLU 108 HG3 0.04 -0.09 0.03 -0.04 2.34 2.28 1sq3H1 ALA 110 HA 0.10 -0.15 0.20 -0.75 4.34 3.73 1sq3H1 ALA 110 HB3 0.21 0.04 0.07 -0.04 1.41 1.69 1sq3H1 GLN 112 HA 0.03 -0.09 0.36 -0.75 4.36 3.90 1sq3H1 GLN 112 HB2 0.04 0.25 0.16 -0.04 2.15 2.55 1sq3H1 GLN 112 HB3 0.02 -0.05 -0.07 -0.04 2.02 1.88 1sq3H1 GLN 112 HG2 0.02 -0.03 0.03 -0.04 2.40 2.38 1sq3H1 GLN 112 HG3 0.02 -0.05 0.08 -0.04 2.39 2.39 1sq3H1 GLN 112 HE21 0.02 -0.06 0.08 -0.04 6.97 6.97 1sq3H1 GLN 112 HE22 0.03 0.21 0.14 -0.04 7.69 8.04 1sq3H1 GLU 113 H 0.03 0.29 -1.28 -0.55 8.60 7.10 1sq3H1 GLU 113 HA -0.02 0.11 0.74 -0.75 4.29 4.38 1sq3H1 GLU 113 HB2 0.01 0.08 0.06 -0.04 2.09 2.21 1sq3H1 GLU 113 HB3 -0.02 -0.07 0.17 -0.04 1.99 2.03 1sq3H1 GLU 113 HG2 0.00 -0.01 -0.09 -0.04 2.34 2.20 1sq3H1 GLU 113 HG3 0.02 0.11 -0.12 -0.04 2.34 2.31 1sq3H1 LYS 114 H 0.00 0.19 0.03 -0.55 8.42 8.09 1sq3H1 LYS 114 HA -0.09 -0.01 0.22 -0.75 4.32 3.69 1sq3H1 LYS 114 HB2 -0.18 0.12 -0.17 -0.04 1.87 1.59 1sq3H1 LYS 114 HB3 -0.54 -0.08 0.25 -0.04 1.79 1.38 1sq3H1 LYS 114 HG2 0.08 -0.05 0.03 -0.04 1.46 1.47 1sq3H1 LYS 114 HG3 0.02 0.06 -0.03 -0.04 1.46 1.47 1sq3H1 LYS 114 HD2 -0.01 0.07 -0.05 -0.04 1.69 1.65 1sq3H1 LYS 114 HD3 -0.06 -0.01 -0.02 -0.04 1.68 1.55 1sq3H1 LYS 114 HE2 0.08 -0.03 0.01 -0.04 2.99 3.01 1sq3H1 LYS 114 HE3 0.03 0.00 0.00 -0.04 2.99 2.99 1sq3H1 ASP 115 H -0.01 0.88 -0.16 -0.55 8.40 8.57 1sq3H1 ASP 115 HA -0.15 0.13 0.70 -0.75 4.63 4.56 1sq3H1 ASP 115 HB2 -0.01 0.09 0.02 -0.04 2.71 2.77 1sq3H1 ASP 115 HB3 0.07 0.09 0.20 -0.04 2.70 3.02 1sq3H1 PHE 116 H 0.01 0.27 0.21 -0.55 8.34 8.27 1sq3H1 PHE 116 HA 0.14 0.10 0.07 -0.75 4.62 4.17 1sq3H1 PHE 116 HB2 0.06 0.00 0.13 -0.04 3.15 3.31 1sq3H1 PHE 116 HB3 0.08 -0.00 0.03 -0.04 3.06 3.12 1sq3H1 PHE 116 HD2 0.01 -0.02 -0.17 -0.04 7.28 7.06 1sq3H1 PHE 116 HE2 -0.03 -0.01 -0.04 -0.04 7.38 7.26 1sq3H1 PHE 116 HZ -0.02 -0.01 0.00 -0.04 7.32 7.25 1sq3H1 ALA 117 H 0.21 0.12 0.04 -0.55 8.40 8.23 1sq3H1 ALA 117 HA 0.23 0.07 0.54 -0.75 4.34 4.42 1sq3H1 ALA 117 HB3 0.20 0.03 0.06 -0.04 1.41 1.65 1sq3H1 THR 118 H 0.26 0.11 -0.26 -0.55 8.28 7.84 1sq3H1 THR 118 HA 0.25 0.06 0.50 -0.75 4.39 4.44 1sq3H1 THR 118 HB 0.21 0.14 0.09 -0.04 4.32 4.72 1sq3H1 THR 118 HG23 0.25 0.01 -0.04 -0.04 1.22 1.39 1sq3H1 TYR 119 H 0.33 0.50 -0.03 -0.55 8.29 8.54 1sq3H1 TYR 119 HA 0.11 0.08 0.42 -0.75 4.56 4.42 1sq3H1 TYR 119 HB2 0.18 0.07 0.05 -0.04 3.06 3.32 1sq3H1 TYR 119 HB3 0.17 0.01 0.10 -0.04 2.98 3.22 1sq3H1 TYR 119 HD2 0.06 0.10 -0.10 -0.04 7.15 7.16 1sq3H1 TYR 119 HE2 0.02 -0.01 -0.08 -0.04 6.85 6.73 1sq3H1 ASN 120 H 0.25 0.59 -0.19 -0.55 8.53 8.63 1sq3H1 ASN 120 HA 0.01 -0.02 0.25 -0.75 4.76 4.25 1sq3H1 ASN 120 HB2 0.17 0.12 0.21 -0.04 2.88 3.34 1sq3H1 ASN 120 HB3 0.11 -0.05 0.06 -0.04 2.79 2.87 1sq3H1 ASN 120 HD21 0.11 -0.07 -0.02 -0.04 7.03 7.01 1sq3H1 ASN 120 HD22 0.15 -0.01 -0.03 -0.04 7.74 7.82 1sq3H1 PHE 121 H 0.14 0.48 -0.17 -0.55 8.34 8.24 1sq3H1 PHE 121 HA -0.11 -0.01 0.30 -0.75 4.62 4.05 1sq3H1 PHE 121 HB2 -0.51 -0.03 0.11 -0.04 3.15 2.68 1sq3H1 PHE 121 HB3 -0.62 0.11 0.19 -0.04 3.06 2.70 1sq3H1 PHE 121 HD2 -0.45 0.01 -0.02 -0.04 7.28 6.77 1sq3H1 PHE 121 HE2 -0.17 0.02 -0.03 -0.04 7.38 7.16 1sq3H1 PHE 121 HZ 0.08 0.07 -0.04 -0.04 7.32 7.39 1sq3H1 LEU 122 H -0.04 0.54 -0.28 -0.55 8.37 8.05 1sq3H1 LEU 122 HA -0.15 0.04 0.45 -0.75 4.35 3.92 1sq3H1 LEU 122 HB2 -0.09 0.14 0.08 -0.04 1.64 1.73 1sq3H1 LEU 122 HB3 -0.05 -0.08 0.05 -0.04 1.64 1.52 1sq3H1 LEU 122 HG 0.10 0.04 0.00 -0.04 1.64 1.73 1sq3H1 LEU 122 HD13 0.08 -0.01 -0.23 -0.04 0.93 0.72 1sq3H1 LEU 122 HD23 -0.10 -0.02 -0.04 -0.04 0.89 0.68 1sq3H1 GLN 123 H -0.15 0.50 -0.21 -0.55 8.47 8.06 1sq3H1 GLN 123 HA -0.10 -0.02 0.45 -0.75 4.36 3.93 1sq3H1 GLN 123 HB2 -0.06 0.14 0.11 -0.04 2.15 2.30 1sq3H1 GLN 123 HB3 -0.07 -0.09 0.09 -0.04 2.02 1.91 1sq3H1 GLN 123 HG2 -0.37 0.24 0.10 -0.04 2.40 2.34 1sq3H1 GLN 123 HG3 -0.15 -0.07 0.03 -0.04 2.39 2.16 1sq3H1 GLN 123 HE21 -0.65 -0.04 -0.06 -0.04 6.97 6.18 1sq3H1 GLN 123 HE22 -1.47 0.32 -0.00 -0.04 7.69 6.50 1sq3H1 TRP 124 H 0.06 0.42 -0.36 -0.55 7.97 7.55 1sq3H1 TRP 124 HA -0.17 0.00 0.41 -0.75 4.62 4.11 1sq3H1 TRP 124 HB2 -0.23 0.00 0.13 -0.04 3.23 3.09 1sq3H1 TRP 124 HB3 -0.43 0.17 0.13 -0.04 3.23 3.06 1sq3H1 TRP 124 HD1 -0.14 -0.03 0.03 -0.04 7.22 7.05 1sq3H1 TRP 124 HE1 -0.13 -0.02 0.01 -0.04 10.20 10.02 1sq3H1 TRP 124 HE3 -1.45 0.02 -0.38 -0.04 7.59 5.73 1sq3H1 TRP 124 HZ2 -0.13 -0.01 0.01 -0.04 7.44 7.27 1sq3H1 TRP 124 HZ3 -1.23 0.05 -0.01 -0.04 7.13 5.90 1sq3H1 TRP 124 HH2 -0.21 0.08 0.02 -0.04 7.19 7.05 1sq3H1 TYR 125 H 0.27 0.28 -0.18 -0.55 8.29 8.10 1sq3H1 TYR 125 HA -0.10 0.05 0.60 -0.75 4.56 4.36 1sq3H1 TYR 125 HB2 -0.07 0.14 0.16 -0.04 3.06 3.25 1sq3H1 TYR 125 HB3 -0.04 -0.04 0.04 -0.04 2.98 2.91 1sq3H1 TYR 125 HD2 -0.19 0.00 0.05 -0.04 7.15 6.97 1sq3H1 TYR 125 HE2 -0.47 0.03 -0.03 -0.04 6.85 6.34 1sq3H1 VAL 126 H 0.01 0.51 -0.07 -0.55 8.24 8.14 1sq3H1 VAL 126 HA -0.01 0.03 0.50 -0.75 4.13 3.90 1sq3H1 VAL 126 HB -0.03 0.08 0.21 -0.04 2.12 2.34 1sq3H1 VAL 126 HG13 0.06 -0.02 -0.12 -0.04 0.97 0.86 1sq3H1 VAL 126 HG23 0.08 0.03 -0.05 -0.04 0.95 0.96 1sq3H1 ALA 127 H -0.18 0.60 -0.16 -0.55 8.40 8.12 1sq3H1 ALA 127 HA -0.12 -0.01 0.31 -0.75 4.34 3.77 1sq3H1 ALA 127 HB3 -0.25 0.03 0.08 -0.04 1.41 1.22 1sq3H1 GLU 128 H -0.48 0.46 -0.21 -0.55 8.60 7.82 1sq3H1 GLU 128 HA -0.45 -0.00 0.48 -0.75 4.29 3.57 1sq3H1 GLU 128 HB2 -1.50 0.06 0.16 -0.04 2.09 0.76 1sq3H1 GLU 128 HB3 -0.65 0.06 0.23 -0.04 1.99 1.59 1sq3H1 GLU 128 HG2 -0.69 0.08 0.01 -0.04 2.34 1.70 1sq3H1 GLU 128 HG3 -0.24 -0.04 -0.18 -0.04 2.34 1.84 1sq3H1 GLN 129 H -0.15 0.58 -0.24 -0.55 8.47 8.12 1sq3H1 GLN 129 HA -0.02 -0.01 0.32 -0.75 4.36 3.90 1sq3H1 GLN 129 HB2 -0.07 0.19 0.17 -0.04 2.15 2.40 1sq3H1 GLN 129 HB3 -0.05 -0.09 0.05 -0.04 2.02 1.88 1sq3H1 GLN 129 HG2 -0.01 0.25 0.08 -0.04 2.40 2.68 1sq3H1 GLN 129 HG3 -0.04 -0.05 -0.04 -0.04 2.39 2.22 1sq3H1 GLN 129 HE21 0.11 -0.02 0.05 -0.04 6.97 7.07 1sq3H1 GLN 129 HE22 0.01 -0.00 0.07 -0.04 7.69 7.73 1sq3H1 VAL 130 H -0.08 0.37 -0.31 -0.55 8.24 7.67 1sq3H1 VAL 130 HA -0.00 -0.01 0.43 -0.75 4.13 3.80 1sq3H1 VAL 130 HB -0.06 0.26 0.19 -0.04 2.12 2.47 1sq3H1 VAL 130 HG13 -0.01 -0.03 -0.08 -0.04 0.97 0.81 1sq3H1 VAL 130 HG23 -0.01 0.03 0.06 -0.04 0.95 0.99 1sq3H1 GLU 131 H -0.09 0.42 -0.22 -0.55 8.60 8.17 1sq3H1 GLU 131 HA -0.00 -0.03 0.39 -0.75 4.29 3.90 1sq3H1 GLU 131 HB2 -0.08 -0.02 0.10 -0.04 2.09 2.05 1sq3H1 GLU 131 HB3 -0.10 0.19 0.21 -0.04 1.99 2.24 1sq3H1 GLU 131 HG2 -0.00 -0.09 0.02 -0.04 2.34 2.23 1sq3H1 GLU 131 HG3 -0.05 -0.01 0.01 -0.04 2.34 2.25 1sq3H1 GLU 132 H -0.01 0.66 0.04 -0.55 8.60 8.74 1sq3H1 GLU 132 HA 0.11 0.00 0.34 -0.75 4.29 3.98 1sq3H1 GLU 132 HB2 0.06 0.07 0.18 -0.04 2.09 2.36 1sq3H1 GLU 132 HB3 0.13 -0.05 0.00 -0.04 1.99 2.03 1sq3H1 GLU 132 HG2 0.05 0.05 0.03 -0.04 2.34 2.43 1sq3H1 GLU 132 HG3 0.12 -0.00 -0.06 -0.04 2.34 2.35 1sq3H1 GLU 133 H 0.06 0.66 -0.20 -0.55 8.60 8.57 1sq3H1 GLU 133 HA 0.17 -0.00 0.46 -0.75 4.29 4.16 1sq3H1 GLU 133 HB2 0.08 0.15 0.19 -0.04 2.09 2.47 1sq3H1 GLU 133 HB3 0.20 -0.09 0.06 -0.04 1.99 2.11 1sq3H1 GLU 133 HG2 -0.15 -0.05 -0.09 -0.04 2.34 2.00 1sq3H1 GLU 133 HG3 -0.01 0.15 0.00 -0.04 2.34 2.44 1sq3H1 ALA 134 H 0.09 0.57 -0.00 -0.55 8.40 8.51 1sq3H1 ALA 134 HA 0.10 -0.06 0.22 -0.75 4.34 3.84 1sq3H1 ALA 134 HB3 0.04 0.01 0.12 -0.04 1.41 1.54 1sq3H1 SER 135 H 0.12 0.59 -0.39 -0.55 8.46 8.24 1sq3H1 SER 135 HA 0.09 -0.01 0.39 -0.75 4.49 4.20 1sq3H1 SER 135 HB2 0.19 0.19 0.12 -0.04 3.95 4.41 1sq3H1 SER 135 HB3 0.32 -0.05 -0.05 -0.04 3.93 4.11 1sq3H1 ALA 136 H 0.23 0.55 0.00 -0.55 8.40 8.64 1sq3H1 ALA 136 HA 0.17 0.03 0.66 -0.75 4.34 4.44 1sq3H1 ALA 136 HB3 0.36 0.03 0.12 -0.04 1.41 1.88 1sq3H1 LEU 137 H 0.21 0.66 0.08 -0.55 8.37 8.78 1sq3H1 LEU 137 HA -0.25 -0.04 0.50 -0.75 4.35 3.81 1sq3H1 LEU 137 HB2 -0.19 0.07 0.10 -0.04 1.64 1.58 1sq3H1 LEU 137 HB3 -0.03 0.10 0.06 -0.04 1.64 1.73 1sq3H1 LEU 137 HG -0.15 -0.04 -0.14 -0.04 1.64 1.27 1sq3H1 LEU 137 HD13 -0.57 -0.02 0.02 -0.04 0.93 0.33 1sq3H1 LEU 137 HD23 -0.07 0.00 -0.04 -0.04 0.89 0.74 1sq3H1 ASP 138 H -0.01 0.56 -0.29 -0.55 8.40 8.11 1sq3H1 ASP 138 HA -0.06 -0.04 0.32 -0.75 4.63 4.10 1sq3H1 ASP 138 HB2 -0.01 0.21 0.21 -0.04 2.71 3.08 1sq3H1 ASP 138 HB3 -0.04 0.17 0.18 -0.04 2.70 2.96 1sq3H1 ILE 139 H -0.20 0.40 -0.30 -0.55 8.25 7.61 1sq3H1 ILE 139 HA -0.28 0.00 0.36 -0.75 4.18 3.51 1sq3H1 ILE 139 HB -0.83 0.15 0.21 -0.04 1.89 1.38 1sq3H1 ILE 139 HG12 -0.54 -0.05 0.02 -0.04 1.49 0.88 1sq3H1 ILE 139 HG13 -0.29 -0.07 -0.03 -0.04 1.21 0.78 1sq3H1 ILE 139 HG23 -1.32 -0.02 -0.09 -0.04 0.93 -0.54 1sq3H1 ILE 139 HD13 -0.43 0.11 0.06 -0.04 0.88 0.58 1sq3H1 VAL 140 H -0.21 0.67 0.06 -0.55 8.24 8.21 1sq3H1 VAL 140 HA -0.08 -0.04 0.48 -0.75 4.13 3.74 1sq3H1 VAL 140 HB -0.12 0.14 0.23 -0.04 2.12 2.32 1sq3H1 VAL 140 HG13 -0.06 -0.02 -0.20 -0.04 0.97 0.64 1sq3H1 VAL 140 HG23 0.08 0.01 -0.14 -0.04 0.95 0.85 1sq3H1 GLU 141 H -0.11 0.93 -0.10 -0.55 8.60 8.77 1sq3H1 GLU 141 HA -0.06 -0.04 0.47 -0.75 4.29 3.90 1sq3H1 GLU 141 HB2 -0.08 0.18 0.08 -0.04 2.09 2.23 1sq3H1 GLU 141 HB3 -0.06 -0.02 0.01 -0.04 1.99 1.88 1sq3H1 GLU 141 HG2 -0.05 -0.04 0.03 -0.04 2.34 2.24 1sq3H1 GLU 141 HG3 -0.07 -0.05 -0.01 -0.04 2.34 2.17 1sq3H1 LYS 142 H -0.11 0.53 -0.09 -0.55 8.42 8.20 1sq3H1 LYS 142 HA -0.05 -0.00 0.44 -0.75 4.32 3.96 1sq3H1 LYS 142 HB2 -0.13 0.08 0.23 -0.04 1.87 2.01 1sq3H1 LYS 142 HB3 -0.06 -0.06 0.01 -0.04 1.79 1.64 1sq3H1 LYS 142 HG2 -0.03 -0.06 0.02 -0.04 1.46 1.35 1sq3H1 LYS 142 HG3 -0.06 -0.02 0.03 -0.04 1.46 1.38 1sq3H1 LYS 142 HD2 -0.09 0.10 -0.18 -0.04 1.69 1.47 1sq3H1 LYS 142 HD3 -0.11 -0.03 -0.05 -0.04 1.68 1.45 1sq3H1 LYS 142 HE2 -0.02 -0.03 -0.02 -0.04 2.99 2.88 1sq3H1 LYS 142 HE3 -0.04 -0.01 -0.04 -0.04 2.99 2.87 1sq3H1 LEU 143 H -0.09 0.74 -0.07 -0.55 8.37 8.41 1sq3H1 LEU 143 HA -0.00 0.02 0.29 -0.75 4.35 3.91 1sq3H1 LEU 143 HB2 -0.03 0.14 0.15 -0.04 1.64 1.85 1sq3H1 LEU 143 HB3 0.01 -0.15 -0.01 -0.04 1.64 1.45 1sq3H1 LEU 143 HG -0.02 0.04 -0.02 -0.04 1.64 1.60 1sq3H1 LEU 143 HD13 -0.02 -0.00 -0.24 -0.04 0.93 0.63 1sq3H1 LEU 143 HD23 0.07 -0.04 -0.06 -0.04 0.89 0.82 1sq3H1 ARG 144 H -0.03 0.51 -0.15 -0.55 8.46 8.23 1sq3H1 ARG 144 HA -0.00 0.01 0.61 -0.75 4.34 4.20 1sq3H1 ARG 144 HB2 -0.02 0.05 0.06 -0.04 1.90 1.95 1sq3H1 ARG 144 HB3 -0.01 -0.06 0.07 -0.04 1.80 1.76 1sq3H1 ARG 144 HG2 -0.01 0.00 0.07 -0.04 1.67 1.69 1sq3H1 ARG 144 HG3 -0.03 0.07 0.03 -0.04 1.67 1.69 1sq3H1 ARG 144 HD2 -0.01 -0.04 -0.00 -0.04 3.22 3.13 1sq3H1 ARG 144 HD3 0.00 -0.04 -0.03 -0.04 3.22 3.11 1sq3H1 LEU 145 H -0.03 0.50 -0.03 -0.55 8.37 8.27 1sq3H1 LEU 145 HA -0.02 -0.02 0.48 -0.75 4.35 4.03 1sq3H1 LEU 145 HB2 -0.03 0.29 0.21 -0.04 1.64 2.06 1sq3H1 LEU 145 HB3 -0.03 0.06 -0.04 -0.04 1.64 1.59 1sq3H1 LEU 145 HG -0.02 -0.06 0.09 -0.04 1.64 1.61 1sq3H1 LEU 145 HD13 -0.03 -0.01 0.01 -0.04 0.93 0.85 1sq3H1 LEU 145 HD23 -0.03 -0.02 0.04 -0.04 0.89 0.84 1sq3H1 ILE 146 H -0.01 0.07 -1.11 -0.55 8.25 6.64 1sq3H1 ILE 146 HA -0.01 0.06 0.75 -0.75 4.18 4.22 1sq3H1 ILE 146 HB 0.01 0.04 0.10 -0.04 1.89 1.99 1sq3H1 ILE 146 HG12 0.01 -0.15 -0.09 -0.04 1.49 1.21 1sq3H1 ILE 146 HG13 -0.00 0.12 -0.17 -0.04 1.21 1.11 1sq3H1 ILE 146 HG23 0.03 0.01 -0.24 -0.04 0.93 0.69 1sq3H1 ILE 146 HD13 0.05 -0.03 -0.19 -0.04 0.88 0.67 1sq3H1 GLY 147 H 0.00 0.33 0.04 -0.55 8.43 8.25 1sq3H1 GLY 147 HA2 0.01 0.02 0.41 -0.51 4.01 3.94 1sq3H1 GLY 147 HA3 0.00 -0.06 0.30 -0.51 4.01 3.74 1sq3H1 GLU 148 H 0.00 0.07 0.23 -0.55 8.60 8.36 1sq3H1 GLU 148 HA 0.01 0.09 0.34 -0.75 4.29 3.98 1sq3H1 GLU 148 HB2 0.00 -0.01 0.16 -0.04 2.09 2.20 1sq3H1 GLU 148 HB3 0.00 -0.04 -0.00 -0.04 1.99 1.91 1sq3H1 GLU 148 HG2 0.01 -0.01 0.05 -0.04 2.34 2.35 1sq3H1 GLU 148 HG3 0.01 -0.01 0.04 -0.04 2.34 2.34 1sq3H1 ASP 149 H 0.00 0.51 0.03 -0.55 8.40 8.40 1sq3H1 ASP 149 HA 0.00 -0.09 0.23 -0.75 4.63 4.02 1sq3H1 ASP 149 HB2 -0.00 0.08 0.17 -0.04 2.71 2.92 1sq3H1 ASP 149 HB3 0.00 0.07 0.17 -0.04 2.70 2.91 1sq3H1 LYS 150 H 0.01 0.08 0.24 -0.55 8.42 8.19 1sq3H1 LYS 150 HA 0.02 0.22 0.48 -0.75 4.32 4.29 1sq3H1 LYS 150 HB2 0.01 -0.05 0.24 -0.04 1.87 2.03 1sq3H1 LYS 150 HB3 0.02 0.01 0.05 -0.04 1.79 1.83 1sq3H1 LYS 150 HG2 0.01 0.00 0.08 -0.04 1.46 1.51 1sq3H1 LYS 150 HG3 0.01 0.09 0.10 -0.04 1.46 1.62 1sq3H1 LYS 150 HD2 0.01 0.16 0.09 -0.04 1.69 1.91 1sq3H1 LYS 150 HD3 0.01 -0.09 0.11 -0.04 1.68 1.66 1sq3H1 LYS 150 HE2 0.01 0.03 0.05 -0.04 2.99 3.03 1sq3H1 LYS 150 HE3 0.01 -0.01 0.05 -0.04 2.99 2.99 1sq3H1 ARG 151 H 0.02 0.11 0.10 -0.55 8.46 8.14 1sq3H1 ARG 151 HA 0.05 0.11 0.50 -0.75 4.34 4.25 1sq3H1 ARG 151 HB2 0.03 0.06 0.13 -0.04 1.90 2.08 1sq3H1 ARG 151 HB3 0.02 -0.03 0.18 -0.04 1.80 1.93 1sq3H1 ARG 151 HG2 0.05 0.00 -0.08 -0.04 1.67 1.61 1sq3H1 ARG 151 HG3 0.02 0.04 0.01 -0.04 1.67 1.70 1sq3H1 ARG 151 HD2 -0.00 -0.11 -0.06 -0.04 3.22 3.01 1sq3H1 ARG 151 HD3 -0.04 0.04 -0.13 -0.04 3.22 3.05 1sq3H1 ALA 152 H 0.03 0.08 -0.41 -0.55 8.40 7.55 1sq3H1 ALA 152 HA 0.06 0.06 0.24 -0.75 4.34 3.94 1sq3H1 ALA 152 HB3 -0.01 0.05 0.03 -0.04 1.41 1.45 1sq3H1 LEU 153 H 0.06 0.28 -0.39 -0.55 8.37 7.77 1sq3H1 LEU 153 HA 0.11 0.08 0.62 -0.75 4.35 4.41 1sq3H1 LEU 153 HB2 0.04 0.09 0.06 -0.04 1.64 1.80 1sq3H1 LEU 153 HB3 0.04 0.11 0.23 -0.04 1.64 1.98 1sq3H1 LEU 153 HG 0.07 -0.03 -0.30 -0.04 1.64 1.33 1sq3H1 LEU 153 HD13 0.02 -0.02 0.04 -0.04 0.93 0.93 1sq3H1 LEU 153 HD23 -0.01 0.01 0.01 -0.04 0.89 0.85 1sq3H1 LEU 154 H 0.08 0.55 0.07 -0.55 8.37 8.53 1sq3H1 LEU 154 HA 0.08 0.02 0.56 -0.75 4.35 4.26 1sq3H1 LEU 154 HB2 0.07 0.05 0.18 -0.04 1.64 1.89 1sq3H1 LEU 154 HB3 0.04 -0.02 0.08 -0.04 1.64 1.70 1sq3H1 LEU 154 HG 0.04 0.16 0.11 -0.04 1.64 1.91 1sq3H1 LEU 154 HD13 0.03 -0.01 0.01 -0.04 0.93 0.92 1sq3H1 LEU 154 HD23 0.04 -0.01 0.02 -0.04 0.89 0.90 1sq3H1 PHE 155 H 0.20 0.60 -0.16 -0.55 8.34 8.42 1sq3H1 PHE 155 HA -0.01 0.02 0.39 -0.75 4.62 4.27 1sq3H1 PHE 155 HB2 -0.01 0.01 0.07 -0.04 3.15 3.18 1sq3H1 PHE 155 HB3 -0.01 0.08 0.11 -0.04 3.06 3.20 1sq3H1 PHE 155 HD2 -0.02 0.02 -0.16 -0.04 7.28 7.08 1sq3H1 PHE 155 HE2 -0.03 0.00 -0.05 -0.04 7.38 7.27 1sq3H1 PHE 155 HZ -0.02 0.00 -0.03 -0.04 7.32 7.23 1sq3H1 LEU 156 H 0.19 0.45 -0.24 -0.55 8.37 8.22 1sq3H1 LEU 156 HA -0.02 0.03 0.44 -0.75 4.35 4.05 1sq3H1 LEU 156 HB2 0.10 0.06 0.12 -0.04 1.64 1.87 1sq3H1 LEU 156 HB3 0.13 0.09 0.18 -0.04 1.64 1.99 1sq3H1 LEU 156 HG -0.33 -0.04 -0.28 -0.04 1.64 0.95 1sq3H1 LEU 156 HD13 -0.15 -0.01 0.04 -0.04 0.93 0.76 1sq3H1 LEU 156 HD23 0.01 -0.00 -0.05 -0.04 0.89 0.80 1sq3H1 ASP 157 H 0.09 0.67 -0.11 -0.55 8.40 8.51 1sq3H1 ASP 157 HA -0.35 -0.04 0.30 -0.75 4.63 3.79 1sq3H1 ASP 157 HB2 0.38 0.03 0.14 -0.04 2.71 3.23 1sq3H1 ASP 157 HB3 0.09 0.18 0.22 -0.04 2.70 3.15 1sq3H1 LYS 158 H -0.14 0.48 -0.43 -0.55 8.42 7.77 1sq3H1 LYS 158 HA -0.11 -0.01 0.36 -0.75 4.32 3.81 1sq3H1 LYS 158 HB2 -0.15 0.11 0.14 -0.04 1.87 1.93 1sq3H1 LYS 158 HB3 -0.32 0.07 0.02 -0.04 1.79 1.52 1sq3H1 LYS 158 HG2 -0.09 -0.02 0.06 -0.04 1.46 1.37 1sq3H1 LYS 158 HG3 -0.09 -0.04 0.01 -0.04 1.46 1.31 1sq3H1 LYS 158 HD2 -0.21 0.02 -0.08 -0.04 1.69 1.38 1sq3H1 LYS 158 HD3 -0.12 0.01 -0.05 -0.04 1.68 1.48 1sq3H1 LYS 158 HE2 -0.06 0.00 -0.02 -0.04 2.99 2.87 1sq3H1 LYS 158 HE3 -0.06 -0.02 -0.01 -0.04 2.99 2.85 1sq3H1 GLU 159 H -0.30 0.43 -0.16 -0.55 8.60 8.03 1sq3H1 GLU 159 HA -0.20 0.01 0.43 -0.75 4.29 3.79 1sq3H1 GLU 159 HB2 -0.22 0.24 0.25 -0.04 2.09 2.32 1sq3H1 GLU 159 HB3 -0.14 -0.04 -0.04 -0.04 1.99 1.73 1sq3H1 GLU 159 HG2 -0.22 -0.04 0.05 -0.04 2.34 2.09 1sq3H1 GLU 159 HG3 -0.42 0.06 0.04 -0.04 2.34 1.98 1sq3H1 LEU 160 H -0.24 0.35 -0.27 -0.55 8.37 7.66 1sq3H1 LEU 160 HA 0.01 0.03 0.35 -0.75 4.35 3.98 1sq3H1 LEU 160 HB2 -0.50 0.01 -0.04 -0.04 1.64 1.07 1sq3H1 LEU 160 HB3 -0.20 0.19 -0.05 -0.04 1.64 1.54 1sq3H1 LEU 160 HG -0.37 0.01 0.04 -0.04 1.64 1.27 1sq3H1 LEU 160 HD13 -0.29 0.02 -0.07 -0.04 0.93 0.55 1sq3H1 LEU 160 HD23 -1.28 -0.02 -0.07 -0.04 0.89 -0.53 1sq3H1 SER 161 H -0.12 0.34 -0.13 -0.55 8.46 8.01 1sq3H1 SER 161 HA -0.02 0.09 0.64 -0.75 4.49 4.44 1sq3H1 SER 161 HB2 -0.03 -0.04 0.09 -0.04 3.95 3.92 1sq3H1 SER 161 HB3 -0.05 -0.07 0.15 -0.04 3.93 3.92 1sq3H1 LEU 162 H -0.06 0.31 -0.68 -0.55 8.37 7.40 1sq3H1 LEU 162 HA -0.04 0.05 0.50 -0.75 4.35 4.11 1sq3H1 LEU 162 HB2 -0.06 0.36 0.17 -0.04 1.64 2.07 1sq3H1 LEU 162 HB3 -0.04 -0.10 -0.02 -0.04 1.64 1.44 1sq3H1 LEU 162 HG -0.04 -0.08 0.03 -0.04 1.64 1.51 1sq3H1 LEU 162 HD13 -0.06 0.03 -0.07 -0.04 0.93 0.79 1sq3H1 LEU 162 HD23 -0.08 -0.02 0.02 -0.04 0.89 0.77 1sq3H1 ARG 163 H -0.01 0.29 -0.22 -0.55 8.46 7.97 1sq3H1 ARG 163 HA -0.04 -0.07 0.44 -0.75 4.34 3.91 1sq3H1 ARG 163 HB2 0.04 -0.00 0.15 -0.04 1.90 2.05 1sq3H1 ARG 163 HB3 -0.06 0.10 -0.05 -0.04 1.80 1.75 1sq3H1 ARG 163 HG2 -0.17 -0.09 -0.05 -0.04 1.67 1.32 1sq3H1 ARG 163 HG3 -0.10 -0.05 0.04 -0.04 1.67 1.52 1sq3H1 ARG 163 HD2 -0.63 -0.04 0.03 -0.04 3.22 2.54 1sq3H1 ARG 163 HD3 -0.59 0.09 0.01 -0.04 3.22 2.69 1sq3H1 GLN 164 H -0.06 0.03 0.08 -0.55 8.47 7.97 1sq3H1 GLN 164 HA -0.05 0.29 0.68 -0.75 4.36 4.53 1sq3H1 GLN 164 HB2 -0.03 -0.01 0.01 -0.04 2.15 2.08 1sq3H1 GLN 164 HB3 -0.03 -0.04 0.06 -0.04 2.02 1.97 1sq3H1 GLN 164 HG2 -0.02 -0.06 0.00 -0.04 2.40 2.28 1sq3H1 GLN 164 HG3 -0.02 0.22 -0.14 -0.04 2.39 2.41 1sq3H1 GLN 164 HE21 -0.02 -0.07 -0.02 -0.04 6.97 6.82 1sq3H1 GLN 164 HE22 -0.01 0.01 -0.04 -0.04 7.69 7.61