============================================================================= 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 61.847 126.132 130.970 -99.200 -91.000 TYR 21 0.840 59.712 129.287 137.363 -99.200 -91.000 TYR 23 0.840 55.764 119.931 132.929 -99.200 -91.000 TYR 28 0.840 46.010 128.006 129.614 -99.200 -91.000 PHE 29 1.000 45.740 123.533 132.015 -99.200 -91.000 PHE 37 1.000 42.445 119.661 131.995 -99.200 -91.000 TRP 40 1.040 48.152 115.527 135.247 -99.200 -91.000 TRP6 40 1.020 50.085 116.141 134.053 -99.200 -91.000 TRP 44 1.040 55.708 123.034 141.686 -99.200 -91.000 TRP6 44 1.020 57.513 124.541 141.613 -99.200 -91.000 HIS 49 0.900 61.195 113.206 137.375 -99.200 -91.000 PHE 52 1.000 71.926 119.930 144.711 -99.200 -91.000 PHE 54 1.000 75.144 109.592 139.674 -99.200 -91.000 TYR 65 0.840 74.792 126.256 134.683 -99.200 -91.000 TRP 74 1.040 50.839 126.671 126.680 -99.200 -91.000 TRP6 74 1.020 51.615 127.489 128.761 -99.200 -91.000 PHE 81 1.000 47.995 117.655 129.880 -99.200 -91.000 HIS 83 0.900 55.251 123.868 125.487 -99.200 -91.000 TYR 85 0.840 54.071 113.123 122.845 -99.200 -91.000 HIS 87 0.900 59.777 120.773 128.598 -99.200 -91.000 HIS 96 0.900 66.486 107.895 124.944 -99.200 -91.000 PHE 106 1.000 81.603 100.532 132.064 -99.200 -91.000 TYR 109 0.840 74.302 102.335 130.298 -99.200 -91.000 PHE 111 1.000 71.606 109.251 138.736 -99.200 -91.000 TRP 114 1.040 64.384 106.291 138.954 -99.200 -91.000 TRP6 114 1.020 63.504 108.453 138.616 -99.200 -91.000 TYR 115 0.840 66.956 110.900 136.147 -99.200 -91.000 PHE 145 1.000 34.384 111.871 133.193 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sq3D1 SER 3 HA -0.04 -0.07 0.18 -0.75 4.49 3.81 1sq3D1 SER 3 HB2 -0.03 -0.02 0.07 -0.04 3.95 3.93 1sq3D1 SER 3 HB3 -0.04 -0.02 0.03 -0.04 3.93 3.85 1sq3D1 ILE 4 H -0.06 0.20 0.12 -0.55 8.25 7.96 1sq3D1 ILE 4 HA -0.03 -0.08 0.52 -0.75 4.18 3.84 1sq3D1 ILE 4 HB -0.08 -0.03 0.18 -0.04 1.89 1.91 1sq3D1 ILE 4 HG12 -0.02 0.25 0.05 -0.04 1.49 1.72 1sq3D1 ILE 4 HG13 0.00 -0.11 0.11 -0.04 1.21 1.17 1sq3D1 ILE 4 HG23 -0.09 0.02 -0.02 -0.04 0.93 0.80 1sq3D1 ILE 4 HD13 -0.06 -0.03 0.02 -0.04 0.88 0.77 1sq3D1 SER 5 H -0.02 0.02 0.24 -0.55 8.46 8.15 1sq3D1 SER 5 HA -0.02 0.13 0.60 -0.75 4.49 4.44 1sq3D1 SER 5 HB2 -0.01 -0.16 0.18 -0.04 3.95 3.92 1sq3D1 SER 5 HB3 -0.02 0.12 0.17 -0.04 3.93 4.16 1sq3D1 GLU 6 H -0.01 0.09 0.17 -0.55 8.60 8.30 1sq3D1 GLU 6 HA -0.01 0.18 0.58 -0.75 4.29 4.29 1sq3D1 GLU 6 HB2 -0.01 -0.08 0.09 -0.04 2.09 2.05 1sq3D1 GLU 6 HB3 -0.00 0.01 -0.04 -0.04 1.99 1.91 1sq3D1 GLU 6 HG2 -0.02 0.10 0.01 -0.04 2.34 2.38 1sq3D1 GLU 6 HG3 -0.01 -0.01 0.07 -0.04 2.34 2.35 1sq3D1 LYS 7 H -0.00 0.05 -0.02 -0.55 8.42 7.90 1sq3D1 LYS 7 HA 0.01 0.06 0.40 -0.75 4.32 4.04 1sq3D1 LYS 7 HB2 0.00 -0.02 0.11 -0.04 1.87 1.91 1sq3D1 LYS 7 HB3 0.01 0.06 0.03 -0.04 1.79 1.84 1sq3D1 LYS 7 HG2 0.01 0.06 0.02 -0.04 1.46 1.52 1sq3D1 LYS 7 HG3 0.01 -0.01 0.07 -0.04 1.46 1.48 1sq3D1 LYS 7 HD2 0.00 -0.03 0.02 -0.04 1.69 1.65 1sq3D1 LYS 7 HD3 0.00 0.01 0.02 -0.04 1.68 1.67 1sq3D1 LYS 7 HE2 0.00 -0.02 -0.00 -0.04 2.99 2.93 1sq3D1 LYS 7 HE3 0.01 0.05 -0.02 -0.04 2.99 2.99 1sq3D1 VAL 9 HA -0.00 -0.08 0.31 -0.75 4.13 3.60 1sq3D1 VAL 9 HB -0.01 0.04 0.17 -0.04 2.12 2.27 1sq3D1 VAL 9 HG13 -0.03 -0.04 -0.08 -0.04 0.97 0.78 1sq3D1 VAL 9 HG23 -0.05 0.04 0.04 -0.04 0.95 0.93 1sq3D1 GLU 10 H 0.02 0.70 -0.63 -0.55 8.60 8.14 1sq3D1 GLU 10 HA 0.07 -0.02 0.43 -0.75 4.29 4.03 1sq3D1 GLU 10 HB2 0.04 -0.04 0.10 -0.04 2.09 2.15 1sq3D1 GLU 10 HB3 0.02 0.16 0.20 -0.04 1.99 2.32 1sq3D1 GLU 10 HG2 0.01 -0.07 -0.13 -0.04 2.34 2.12 1sq3D1 GLU 10 HG3 0.02 -0.05 -0.01 -0.04 2.34 2.25 1sq3D1 ALA 11 H 0.03 0.53 0.25 -0.55 8.40 8.66 1sq3D1 ALA 11 HA 0.01 0.02 0.41 -0.75 4.34 4.03 1sq3D1 ALA 11 HB3 0.03 0.02 0.07 -0.04 1.41 1.49 1sq3D1 LEU 12 H 0.05 0.18 -0.24 -0.55 8.37 7.81 1sq3D1 LEU 12 HA 0.05 0.05 0.38 -0.75 4.35 4.08 1sq3D1 LEU 12 HB2 0.05 0.11 0.10 -0.04 1.64 1.86 1sq3D1 LEU 12 HB3 0.08 0.01 -0.01 -0.04 1.64 1.68 1sq3D1 LEU 12 HG 0.08 -0.03 -0.02 -0.04 1.64 1.62 1sq3D1 LEU 12 HD13 0.13 0.00 -0.02 -0.04 0.93 1.00 1sq3D1 LEU 12 HD23 0.11 0.01 -0.05 -0.04 0.89 0.92 1sq3D1 ASN 13 H 0.07 0.68 -0.01 -0.55 8.53 8.72 1sq3D1 ASN 13 HA 0.11 0.02 0.56 -0.75 4.76 4.71 1sq3D1 ASN 13 HB2 0.17 0.08 0.24 -0.04 2.88 3.33 1sq3D1 ASN 13 HB3 0.26 0.10 0.18 -0.04 2.79 3.28 1sq3D1 ASN 13 HD21 -0.03 0.45 0.25 -0.04 7.03 7.66 1sq3D1 ASN 13 HD22 0.05 -0.01 0.08 -0.04 7.74 7.82 1sq3D1 ARG 14 H 0.07 0.56 -0.26 -0.55 8.46 8.28 1sq3D1 ARG 14 HA -0.02 -0.03 0.39 -0.75 4.34 3.93 1sq3D1 ARG 14 HB2 -0.01 0.22 0.27 -0.04 1.90 2.35 1sq3D1 ARG 14 HB3 -0.04 -0.09 0.03 -0.04 1.80 1.66 1sq3D1 ARG 14 HG2 -0.07 0.18 0.06 -0.04 1.67 1.80 1sq3D1 ARG 14 HG3 -0.09 -0.07 0.02 -0.04 1.67 1.49 1sq3D1 ARG 14 HD2 -0.26 -0.04 0.03 -0.04 3.22 2.91 1sq3D1 ARG 14 HD3 -0.45 -0.00 0.01 -0.04 3.22 2.74 1sq3D1 GLN 15 H 0.05 0.48 -0.09 -0.55 8.47 8.36 1sq3D1 GLN 15 HA 0.04 -0.04 0.32 -0.75 4.36 3.94 1sq3D1 GLN 15 HB2 0.02 0.00 0.07 -0.04 2.15 2.20 1sq3D1 GLN 15 HB3 0.03 0.10 0.16 -0.04 2.02 2.26 1sq3D1 GLN 15 HG2 -0.06 -0.00 -0.05 -0.04 2.40 2.25 1sq3D1 GLN 15 HG3 0.02 0.03 -0.14 -0.04 2.39 2.26 1sq3D1 GLN 15 HE21 0.07 -0.02 0.01 -0.04 6.97 6.98 1sq3D1 GLN 15 HE22 0.07 0.04 -0.04 -0.04 7.69 7.72 1sq3D1 ILE 16 H 0.10 0.61 -0.15 -0.55 8.25 8.26 1sq3D1 ILE 16 HA 0.13 0.08 0.53 -0.75 4.18 4.16 1sq3D1 ILE 16 HB 0.15 0.11 0.28 -0.04 1.89 2.38 1sq3D1 ILE 16 HG12 0.19 0.26 0.19 -0.04 1.49 2.08 1sq3D1 ILE 16 HG13 0.13 -0.01 0.10 -0.04 1.21 1.39 1sq3D1 ILE 16 HG23 0.18 -0.03 -0.05 -0.04 0.93 0.98 1sq3D1 ILE 16 HD13 0.14 -0.06 0.01 -0.04 0.88 0.92 1sq3D1 ASN 17 H 0.15 0.57 -0.02 -0.55 8.53 8.69 1sq3D1 ASN 17 HA 0.13 -0.01 0.56 -0.75 4.76 4.69 1sq3D1 ASN 17 HB2 0.23 -0.05 0.20 -0.04 2.88 3.23 1sq3D1 ASN 17 HB3 0.08 0.17 0.24 -0.04 2.79 3.25 1sq3D1 ASN 17 HD21 0.11 0.27 0.06 -0.04 7.03 7.42 1sq3D1 ASN 17 HD22 0.16 -0.03 -0.02 -0.04 7.74 7.81 1sq3D1 ALA 18 H 0.09 0.56 -0.10 -0.55 8.40 8.41 1sq3D1 ALA 18 HA 0.18 -0.06 0.39 -0.75 4.34 4.10 1sq3D1 ALA 18 HB3 0.08 0.01 0.10 -0.04 1.41 1.56 1sq3D1 GLU 19 H 0.14 0.68 -0.04 -0.55 8.60 8.83 1sq3D1 GLU 19 HA 0.19 -0.04 0.54 -0.75 4.29 4.24 1sq3D1 GLU 19 HB2 0.15 0.08 0.17 -0.04 2.09 2.46 1sq3D1 GLU 19 HB3 0.20 0.11 -0.01 -0.04 1.99 2.25 1sq3D1 GLU 19 HG2 0.15 0.10 0.02 -0.04 2.34 2.57 1sq3D1 GLU 19 HG3 0.23 0.08 -0.18 -0.04 2.34 2.44 1sq3D1 ILE 20 H 0.12 0.65 -0.05 -0.55 8.25 8.42 1sq3D1 ILE 20 HA 0.06 0.03 0.37 -0.75 4.18 3.89 1sq3D1 ILE 20 HB 0.10 0.10 0.21 -0.04 1.89 2.25 1sq3D1 ILE 20 HG12 -0.01 -0.04 0.06 -0.04 1.49 1.47 1sq3D1 ILE 20 HG13 0.06 0.15 0.11 -0.04 1.21 1.50 1sq3D1 ILE 20 HG23 0.03 -0.03 -0.06 -0.04 0.93 0.82 1sq3D1 ILE 20 HD13 0.03 -0.03 -0.00 -0.04 0.88 0.84 1sq3D1 TYR 21 H 0.24 0.77 -0.00 -0.55 8.29 8.74 1sq3D1 TYR 21 HA 0.14 -0.00 0.47 -0.75 4.56 4.41 1sq3D1 TYR 21 HB2 0.09 -0.02 0.11 -0.04 3.06 3.20 1sq3D1 TYR 21 HB3 0.11 0.08 0.14 -0.04 2.98 3.27 1sq3D1 TYR 21 HD2 0.20 0.03 -0.06 -0.04 7.15 7.28 1sq3D1 TYR 21 HE2 0.19 0.09 -0.15 -0.04 6.85 6.94 1sq3D1 SER 22 H 0.16 0.64 -0.20 -0.55 8.46 8.52 1sq3D1 SER 22 HA -0.55 -0.06 0.42 -0.75 4.49 3.54 1sq3D1 SER 22 HB2 0.11 0.23 0.19 -0.04 3.95 4.44 1sq3D1 SER 22 HB3 -0.08 -0.09 0.04 -0.04 3.93 3.76 1sq3D1 ALA 23 H 0.05 0.53 -0.25 -0.55 8.40 8.19 1sq3D1 ALA 23 HA 0.26 -0.01 0.36 -0.75 4.34 4.20 1sq3D1 ALA 23 HB3 0.13 0.04 0.12 -0.04 1.41 1.66 1sq3D1 TYR 24 H 0.19 0.52 -0.19 -0.55 8.29 8.26 1sq3D1 TYR 24 HA 0.11 -0.03 0.36 -0.75 4.56 4.24 1sq3D1 TYR 24 HB2 0.11 0.12 0.15 -0.04 3.06 3.40 1sq3D1 TYR 24 HB3 -0.13 0.08 0.09 -0.04 2.98 2.98 1sq3D1 TYR 24 HD2 0.15 0.08 -0.02 -0.04 7.15 7.31 1sq3D1 TYR 24 HE2 0.04 -0.03 -0.02 -0.04 6.85 6.80 1sq3D1 LEU 25 H -0.45 0.70 -0.04 -0.55 8.37 8.04 1sq3D1 LEU 25 HA -0.24 0.01 0.56 -0.75 4.35 3.93 1sq3D1 LEU 25 HB2 -0.76 -0.02 0.09 -0.04 1.64 0.91 1sq3D1 LEU 25 HB3 -0.85 0.16 0.15 -0.04 1.64 1.06 1sq3D1 LEU 25 HG -0.44 0.00 -0.31 -0.04 1.64 0.86 1sq3D1 LEU 25 HD13 0.02 -0.02 0.00 -0.04 0.93 0.90 1sq3D1 LEU 25 HD23 -0.62 -0.02 -0.05 -0.04 0.89 0.15 1sq3D1 TYR 26 H -0.34 0.57 -0.18 -0.55 8.29 7.79 1sq3D1 TYR 26 HA -0.14 -0.04 0.38 -0.75 4.56 4.02 1sq3D1 TYR 26 HB2 0.08 0.14 0.07 -0.04 3.06 3.30 1sq3D1 TYR 26 HB3 0.06 -0.07 -0.05 -0.04 2.98 2.88 1sq3D1 TYR 26 HD2 -0.09 0.01 -0.19 -0.04 7.15 6.84 1sq3D1 TYR 26 HE2 -0.10 -0.05 -0.06 -0.04 6.85 6.59 1sq3D1 LEU 27 H 0.00 0.43 -0.19 -0.55 8.37 8.07 1sq3D1 LEU 27 HA -0.21 0.04 0.34 -0.75 4.35 3.76 1sq3D1 LEU 27 HB2 -0.83 -0.01 0.09 -0.04 1.64 0.85 1sq3D1 LEU 27 HB3 -0.45 0.10 0.15 -0.04 1.64 1.40 1sq3D1 LEU 27 HG -0.45 -0.02 -0.18 -0.04 1.64 0.95 1sq3D1 LEU 27 HD13 -0.91 -0.01 0.02 -0.04 0.93 -0.00 1sq3D1 LEU 27 HD23 -0.90 -0.02 -0.02 -0.04 0.89 -0.09 1sq3D1 SER 28 H -0.20 0.48 -0.19 -0.55 8.46 8.00 1sq3D1 SER 28 HA -0.10 -0.07 0.33 -0.75 4.49 3.89 1sq3D1 SER 28 HB2 -0.13 0.05 0.18 -0.04 3.95 4.01 1sq3D1 SER 28 HB3 0.13 0.13 0.17 -0.04 3.93 4.32 1sq3D1 ALA 30 HA 0.26 -0.16 0.35 -0.75 4.34 4.04 1sq3D1 ALA 30 HB3 0.02 0.07 0.13 -0.04 1.41 1.60 1sq3D1 SER 31 H 0.02 0.56 -1.15 -0.55 8.46 7.35 1sq3D1 SER 31 HA 0.02 -0.02 0.53 -0.75 4.49 4.27 1sq3D1 SER 31 HB2 -0.03 0.02 0.11 -0.04 3.95 4.00 1sq3D1 SER 31 HB3 0.04 0.20 0.21 -0.04 3.93 4.33 1sq3D1 TYR 32 H 0.18 0.70 0.27 -0.55 8.29 8.89 1sq3D1 TYR 32 HA 0.01 0.04 0.46 -0.75 4.56 4.33 1sq3D1 TYR 32 HB2 0.23 0.17 0.06 -0.04 3.06 3.48 1sq3D1 TYR 32 HB3 -0.20 0.05 -0.08 -0.04 2.98 2.71 1sq3D1 TYR 32 HD2 -0.71 0.06 -0.06 -0.04 7.15 6.39 1sq3D1 TYR 32 HE2 -0.27 0.00 -0.14 -0.04 6.85 6.41 1sq3D1 PHE 33 H 0.09 0.27 -0.36 -0.55 8.34 7.79 1sq3D1 PHE 33 HA -0.34 -0.02 0.17 -0.75 4.62 3.68 1sq3D1 PHE 33 HB2 0.06 0.21 0.04 -0.04 3.15 3.42 1sq3D1 PHE 33 HB3 0.04 0.00 0.06 -0.04 3.06 3.12 1sq3D1 PHE 33 HD2 -0.08 0.11 -0.09 -0.04 7.28 7.18 1sq3D1 PHE 33 HE2 -0.16 -0.01 -0.06 -0.04 7.38 7.12 1sq3D1 PHE 33 HZ 0.10 -0.02 -0.01 -0.04 7.32 7.35 1sq3D1 ASP 34 H 0.10 0.62 -0.19 -0.55 8.40 8.38 1sq3D1 ASP 34 HA 0.05 -0.09 0.35 -0.75 4.63 4.18 1sq3D1 ASP 34 HB2 0.02 0.23 0.19 -0.04 2.71 3.12 1sq3D1 ASP 34 HB3 0.01 -0.09 -0.06 -0.04 2.70 2.53 1sq3D1 SER 35 H -0.04 0.55 -0.31 -0.55 8.46 8.11 1sq3D1 SER 35 HA -0.02 -0.01 0.41 -0.75 4.49 4.11 1sq3D1 SER 35 HB2 -0.02 -0.11 0.15 -0.04 3.95 3.93 1sq3D1 SER 35 HB3 -0.01 0.11 0.16 -0.04 3.93 4.16 1sq3D1 ILE 36 H -0.15 0.36 -0.40 -0.55 8.25 7.51 1sq3D1 ILE 36 HA -0.07 0.22 0.96 -0.75 4.18 4.54 1sq3D1 ILE 36 HB -0.10 -0.06 0.19 -0.04 1.89 1.87 1sq3D1 ILE 36 HG12 -0.33 0.18 -0.01 -0.04 1.49 1.29 1sq3D1 ILE 36 HG13 -0.11 -0.07 -0.09 -0.04 1.21 0.90 1sq3D1 ILE 36 HG23 -0.19 0.00 -0.10 -0.04 0.93 0.61 1sq3D1 ILE 36 HD13 -0.44 -0.03 -0.09 -0.04 0.88 0.27 1sq3D1 GLY 37 H -0.02 0.53 -0.21 -0.55 8.43 8.18 1sq3D1 GLY 37 HA2 0.01 0.04 0.31 -0.51 4.01 3.86 1sq3D1 GLY 37 HA3 -0.00 -0.02 0.29 -0.51 4.01 3.78 1sq3D1 LEU 38 H 0.04 0.59 -0.17 -0.55 8.37 8.27 1sq3D1 LEU 38 HA 0.07 0.13 0.89 -0.75 4.35 4.69 1sq3D1 LEU 38 HB2 0.06 0.05 0.14 -0.04 1.64 1.85 1sq3D1 LEU 38 HB3 0.12 -0.15 0.13 -0.04 1.64 1.70 1sq3D1 LEU 38 HG -0.02 0.23 -0.40 -0.04 1.64 1.41 1sq3D1 LEU 38 HD13 -0.24 -0.02 -0.02 -0.04 0.93 0.62 1sq3D1 LEU 38 HD23 0.04 0.01 0.03 -0.04 0.89 0.92 1sq3D1 LYS 39 H 0.05 0.26 -0.03 -0.55 8.42 8.15 1sq3D1 LYS 39 HA 0.06 0.14 0.28 -0.75 4.32 4.04 1sq3D1 LYS 39 HB2 0.02 0.01 0.07 -0.04 1.87 1.92 1sq3D1 LYS 39 HB3 0.02 0.07 0.08 -0.04 1.79 1.92 1sq3D1 LYS 39 HG2 0.03 -0.05 -0.07 -0.04 1.46 1.32 1sq3D1 LYS 39 HG3 0.02 0.02 0.01 -0.04 1.46 1.46 1sq3D1 LYS 39 HD2 0.02 0.02 0.02 -0.04 1.69 1.70 1sq3D1 LYS 39 HD3 0.03 0.02 0.02 -0.04 1.68 1.71 1sq3D1 LYS 39 HE2 0.02 0.02 0.02 -0.04 2.99 3.01 1sq3D1 LYS 39 HE3 0.01 -0.01 0.01 -0.04 2.99 2.96 1sq3D1 GLY 40 H 0.05 -0.00 -0.28 -0.55 8.43 7.65 1sq3D1 GLY 40 HA2 -0.02 0.14 0.36 -0.51 4.01 3.99 1sq3D1 GLY 40 HA3 -0.06 0.43 0.28 -0.51 4.01 4.15 1sq3D1 PHE 41 H 0.15 0.03 -0.28 -0.55 8.34 7.68 1sq3D1 PHE 41 HA -0.25 0.10 0.52 -0.75 4.62 4.24 1sq3D1 PHE 41 HB2 -0.65 0.04 0.13 -0.04 3.15 2.63 1sq3D1 PHE 41 HB3 -2.00 0.05 0.01 -0.04 3.06 1.08 1sq3D1 PHE 41 HD2 -0.35 -0.03 0.01 -0.04 7.28 6.87 1sq3D1 PHE 41 HE2 -0.25 0.05 -0.04 -0.04 7.38 7.10 1sq3D1 PHE 41 HZ -0.17 -0.01 -0.05 -0.04 7.32 7.04 1sq3D1 SER 42 H 0.09 0.36 -0.10 -0.55 8.46 8.26 1sq3D1 SER 42 HA 0.22 0.06 0.41 -0.75 4.49 4.43 1sq3D1 SER 42 HB2 0.14 -0.03 0.06 -0.04 3.95 4.08 1sq3D1 SER 42 HB3 0.08 0.13 0.10 -0.04 3.93 4.20 1sq3D1 ASN 43 H 0.07 0.27 -0.39 -0.55 8.53 7.94 1sq3D1 ASN 43 HA 0.06 -0.02 0.38 -0.75 4.76 4.43 1sq3D1 ASN 43 HB2 0.03 -0.03 0.15 -0.04 2.88 2.99 1sq3D1 ASN 43 HB3 0.04 0.07 0.12 -0.04 2.79 2.97 1sq3D1 ASN 43 HD21 -0.01 0.42 -0.05 -0.04 7.03 7.34 1sq3D1 ASN 43 HD22 0.02 0.17 -0.01 -0.04 7.74 7.88 1sq3D1 TRP 44 H 0.20 0.36 -0.28 -0.55 7.97 7.70 1sq3D1 TRP 44 HA -0.05 -0.04 0.24 -0.75 4.62 4.02 1sq3D1 TRP 44 HB2 -0.15 0.07 0.20 -0.04 3.23 3.31 1sq3D1 TRP 44 HB3 -0.05 0.12 0.19 -0.04 3.23 3.45 1sq3D1 TRP 44 HD1 -0.12 0.01 0.09 -0.04 7.22 7.16 1sq3D1 TRP 44 HE1 -0.03 -0.04 0.01 -0.04 10.20 10.10 1sq3D1 TRP 44 HE3 -0.06 0.15 0.01 -0.04 7.59 7.65 1sq3D1 TRP 44 HZ2 0.07 -0.03 -0.08 -0.04 7.44 7.36 1sq3D1 TRP 44 HZ3 -0.49 0.02 -0.03 -0.04 7.13 6.59 1sq3D1 TRP 44 HH2 -0.15 -0.01 -0.03 -0.04 7.19 6.96 1sq3D1 ARG 46 HA 0.14 -0.09 0.31 -0.75 4.34 3.95 1sq3D1 ARG 46 HB2 0.07 0.11 0.17 -0.04 1.90 2.21 1sq3D1 ARG 46 HB3 0.13 -0.11 -0.00 -0.04 1.80 1.77 1sq3D1 ARG 46 HG2 0.05 0.23 0.10 -0.04 1.67 2.01 1sq3D1 ARG 46 HG3 0.04 -0.10 -0.02 -0.04 1.67 1.55 1sq3D1 ARG 46 HD2 -0.14 -0.03 0.08 -0.04 3.22 3.10 1sq3D1 ARG 46 HD3 -0.09 -0.00 0.02 -0.04 3.22 3.11 1sq3D1 VAL 47 H -0.01 0.78 -0.55 -0.55 8.24 7.91 1sq3D1 VAL 47 HA -0.03 -0.01 0.56 -0.75 4.13 3.90 1sq3D1 VAL 47 HB -0.30 0.18 0.09 -0.04 2.12 2.05 1sq3D1 VAL 47 HG13 -0.22 -0.05 -0.13 -0.04 0.97 0.53 1sq3D1 VAL 47 HG23 -0.07 0.05 -0.11 -0.04 0.95 0.77 1sq3D1 GLN 48 H -0.28 0.62 0.41 -0.55 8.47 8.67 1sq3D1 GLN 48 HA -0.33 -0.01 0.39 -0.75 4.36 3.65 1sq3D1 GLN 48 HB2 -0.99 0.13 0.13 -0.04 2.15 1.39 1sq3D1 GLN 48 HB3 -0.32 0.04 -0.04 -0.04 2.02 1.65 1sq3D1 GLN 48 HG2 -0.70 -0.02 -0.01 -0.04 2.40 1.63 1sq3D1 GLN 48 HG3 -0.29 -0.02 -0.00 -0.04 2.39 2.04 1sq3D1 GLN 48 HE21 -0.14 -0.01 -0.00 -0.04 6.97 6.77 1sq3D1 GLN 48 HE22 -0.12 -0.00 0.03 -0.04 7.69 7.56 1sq3D1 TRP 49 H 0.24 0.22 -0.49 -0.55 7.97 7.39 1sq3D1 TRP 49 HA 0.08 0.02 0.52 -0.75 4.62 4.49 1sq3D1 TRP 49 HB2 0.07 0.20 0.13 -0.04 3.23 3.58 1sq3D1 TRP 49 HB3 0.04 0.07 0.07 -0.04 3.23 3.36 1sq3D1 TRP 49 HD1 0.00 0.31 0.15 -0.04 7.22 7.65 1sq3D1 TRP 49 HE1 0.02 -0.05 -0.01 -0.04 10.20 10.11 1sq3D1 TRP 49 HE3 0.09 0.01 -0.37 -0.04 7.59 7.28 1sq3D1 TRP 49 HZ2 0.04 -0.04 -0.03 -0.04 7.44 7.37 1sq3D1 TRP 49 HZ3 0.20 -0.01 -0.08 -0.04 7.13 7.20 1sq3D1 TRP 49 HH2 0.09 -0.04 -0.03 -0.04 7.19 7.16 1sq3D1 GLN 50 H -0.00 0.46 -0.02 -0.55 8.47 8.37 1sq3D1 GLN 50 HA -0.57 -0.03 0.34 -0.75 4.36 3.34 1sq3D1 GLN 50 HB2 -0.09 0.14 0.23 -0.04 2.15 2.39 1sq3D1 GLN 50 HB3 -0.15 -0.04 0.01 -0.04 2.02 1.80 1sq3D1 GLN 50 HG2 -0.19 -0.07 0.05 -0.04 2.40 2.15 1sq3D1 GLN 50 HG3 -0.03 0.05 0.08 -0.04 2.39 2.45 1sq3D1 GLN 50 HE21 -0.01 -0.03 -0.00 -0.04 6.97 6.89 1sq3D1 GLN 50 HE22 -0.04 -0.04 0.01 -0.04 7.69 7.57 1sq3D1 GLU 51 H -0.15 0.58 -0.17 -0.55 8.60 8.31 1sq3D1 GLU 51 HA -0.15 -0.02 0.38 -0.75 4.29 3.74 1sq3D1 GLU 51 HB2 -0.19 -0.03 0.09 -0.04 2.09 1.91 1sq3D1 GLU 51 HB3 -0.24 0.07 0.17 -0.04 1.99 1.96 1sq3D1 GLU 51 HG2 -0.60 0.04 -0.13 -0.04 2.34 1.61 1sq3D1 GLU 51 HG3 -0.09 -0.04 0.04 -0.04 2.34 2.21 1sq3D1 GLU 52 H -0.12 0.60 -0.08 -0.55 8.60 8.45 1sq3D1 GLU 52 HA -0.30 -0.04 0.19 -0.75 4.29 3.39 1sq3D1 GLU 52 HB2 0.08 -0.01 0.12 -0.04 2.09 2.24 1sq3D1 GLU 52 HB3 0.10 0.03 0.08 -0.04 1.99 2.15 1sq3D1 GLU 52 HG2 0.06 0.17 0.09 -0.04 2.34 2.61 1sq3D1 GLU 52 HG3 0.40 -0.07 -0.14 -0.04 2.34 2.49 1sq3D1 LEU 53 H -0.23 0.54 -0.19 -0.55 8.37 7.94 1sq3D1 LEU 53 HA -0.12 -0.07 0.32 -0.75 4.35 3.72 1sq3D1 LEU 53 HB2 -0.48 0.18 0.14 -0.04 1.64 1.44 1sq3D1 LEU 53 HB3 -0.29 -0.05 0.13 -0.04 1.64 1.38 1sq3D1 LEU 53 HG -0.37 -0.08 0.05 -0.04 1.64 1.20 1sq3D1 LEU 53 HD13 -0.25 -0.01 0.02 -0.04 0.93 0.65 1sq3D1 LEU 53 HD23 -1.45 -0.00 -0.07 -0.04 0.89 -0.67 1sq3D1 HIS 55 HA 0.08 -0.16 0.33 -0.75 4.63 4.12 1sq3D1 HIS 55 HB2 0.16 0.23 0.06 -0.04 3.26 3.68 1sq3D1 HIS 55 HB3 0.34 -0.12 -0.11 -0.04 3.20 3.27 1sq3D1 HIS 55 HD2 0.24 0.02 0.08 -0.04 6.97 7.27 1sq3D1 HIS 55 HE1 0.07 -0.07 -0.06 -0.04 7.75 7.65 1sq3D1 ALA 56 H 0.14 0.56 -1.29 -0.55 8.40 7.27 1sq3D1 ALA 56 HA 0.17 -0.07 0.42 -0.75 4.34 4.12 1sq3D1 ALA 56 HB3 0.06 0.01 0.14 -0.04 1.41 1.58 1sq3D1 LYS 58 HA 0.06 -0.13 0.15 -0.75 4.32 3.65 1sq3D1 LYS 58 HB2 -0.19 -0.04 0.06 -0.04 1.87 1.65 1sq3D1 LYS 58 HB3 -0.13 0.20 0.04 -0.04 1.79 1.86 1sq3D1 LYS 58 HG2 0.06 0.01 0.06 -0.04 1.46 1.54 1sq3D1 LYS 58 HG3 -0.10 -0.09 0.06 -0.04 1.46 1.29 1sq3D1 LYS 58 HD2 -1.08 -0.01 0.03 -0.04 1.69 0.59 1sq3D1 LYS 58 HD3 -1.62 0.06 0.03 -0.04 1.68 0.11 1sq3D1 LYS 58 HE2 -2.51 -0.04 0.03 -0.04 2.99 0.42 1sq3D1 LYS 58 HE3 -0.88 0.02 0.04 -0.04 2.99 2.13 1sq3D1 PHE 60 HA 0.03 -0.10 0.33 -0.75 4.62 4.12 1sq3D1 PHE 60 HB2 0.03 0.09 0.09 -0.04 3.15 3.32 1sq3D1 PHE 60 HB3 0.02 -0.01 -0.11 -0.04 3.06 2.92 1sq3D1 PHE 60 HD2 0.00 0.01 -0.17 -0.04 7.28 7.09 1sq3D1 PHE 60 HE2 -0.02 -0.01 -0.07 -0.04 7.38 7.25 1sq3D1 PHE 60 HZ -0.02 -0.01 -0.03 -0.04 7.32 7.22 1sq3D1 ASP 61 H 0.26 0.32 -0.62 -0.55 8.40 7.81 1sq3D1 ASP 61 HA 0.07 0.01 0.51 -0.75 4.63 4.47 1sq3D1 ASP 61 HB2 0.12 0.18 0.04 -0.04 2.71 3.01 1sq3D1 ASP 61 HB3 0.07 -0.06 0.00 -0.04 2.70 2.67 1sq3D1 PHE 62 H 0.13 0.49 0.34 -0.55 8.34 8.75 1sq3D1 PHE 62 HA -0.22 0.03 0.39 -0.75 4.62 4.07 1sq3D1 PHE 62 HB2 -0.65 0.13 0.10 -0.04 3.15 2.69 1sq3D1 PHE 62 HB3 -0.57 0.03 0.01 -0.04 3.06 2.50 1sq3D1 PHE 62 HD2 -0.48 0.02 -0.09 -0.04 7.28 6.69 1sq3D1 PHE 62 HE2 -0.14 -0.02 -0.07 -0.04 7.38 7.12 1sq3D1 PHE 62 HZ -0.05 -0.11 -0.32 -0.04 7.32 6.79 1sq3D1 VAL 63 H -0.06 0.24 -0.21 -0.55 8.24 7.65 1sq3D1 VAL 63 HA -0.30 0.02 0.25 -0.75 4.13 3.35 1sq3D1 VAL 63 HB -0.17 0.15 -0.01 -0.04 2.12 2.05 1sq3D1 VAL 63 HG13 -0.13 0.01 -0.39 -0.04 0.97 0.42 1sq3D1 VAL 63 HG23 -0.00 0.01 -0.04 -0.04 0.95 0.87 1sq3D1 SER 64 H -0.22 0.29 -0.46 -0.55 8.46 7.53 1sq3D1 SER 64 HA -0.19 0.34 0.36 -0.75 4.49 4.25 1sq3D1 SER 64 HB2 -0.18 -0.01 0.11 -0.04 3.95 3.83 1sq3D1 SER 64 HB3 -0.27 0.06 0.11 -0.04 3.93 3.79 1sq3D1 GLU 65 H -0.22 0.44 -0.09 -0.55 8.60 8.18 1sq3D1 GLU 65 HA -0.13 0.04 0.44 -0.75 4.29 3.89 1sq3D1 GLU 65 HB2 -0.12 0.13 0.16 -0.04 2.09 2.23 1sq3D1 GLU 65 HB3 -0.19 -0.02 -0.04 -0.04 1.99 1.69 1sq3D1 GLU 65 HG2 -0.07 -0.01 0.14 -0.04 2.34 2.35 1sq3D1 GLU 65 HG3 -0.05 -0.01 0.04 -0.04 2.34 2.28 1sq3D1 ARG 66 H -0.45 0.47 -0.31 -0.55 8.46 7.62 1sq3D1 ARG 66 HA -0.28 0.03 0.62 -0.75 4.34 3.96 1sq3D1 ARG 66 HB2 -0.64 0.17 0.10 -0.04 1.90 1.49 1sq3D1 ARG 66 HB3 -0.31 -0.08 0.10 -0.04 1.80 1.47 1sq3D1 ARG 66 HG2 -1.27 0.03 -0.04 -0.04 1.67 0.35 1sq3D1 ARG 66 HG3 -0.79 -0.06 -0.03 -0.04 1.67 0.74 1sq3D1 ARG 66 HD2 -0.19 0.08 0.14 -0.04 3.22 3.22 1sq3D1 ARG 66 HD3 -0.12 -0.04 -0.01 -0.04 3.22 3.01 1sq3D1 GLY 67 H -0.19 0.30 -0.58 -0.55 8.43 7.42 1sq3D1 GLY 67 HA2 -0.11 0.02 0.29 -0.51 4.01 3.70 1sq3D1 GLY 67 HA3 -0.10 0.07 0.59 -0.51 4.01 4.06 1sq3D1 GLY 68 H -0.17 0.30 -0.09 -0.55 8.43 7.92 1sq3D1 GLY 68 HA2 -0.09 0.09 0.50 -0.51 4.01 4.00 1sq3D1 GLY 68 HA3 -0.11 -0.02 0.26 -0.51 4.01 3.63 1sq3D1 ARG 69 H -0.09 0.18 0.09 -0.55 8.46 8.09 1sq3D1 ARG 69 HA -0.14 0.17 0.85 -0.75 4.34 4.46 1sq3D1 ARG 69 HB2 -0.08 0.07 -0.14 -0.04 1.90 1.71 1sq3D1 ARG 69 HB3 -0.07 -0.04 0.03 -0.04 1.80 1.68 1sq3D1 ARG 69 HG2 -0.06 -0.05 -0.11 -0.04 1.67 1.41 1sq3D1 ARG 69 HG3 -0.09 0.07 -0.44 -0.04 1.67 1.17 1sq3D1 ARG 69 HD2 -0.12 -0.00 0.05 -0.04 3.22 3.11 1sq3D1 ARG 69 HD3 -0.07 -0.01 -0.03 -0.04 3.22 3.07 1sq3D1 VAL 70 H -0.23 0.17 0.06 -0.55 8.24 7.69 1sq3D1 VAL 70 HA -0.11 0.08 0.52 -0.75 4.13 3.86 1sq3D1 VAL 70 HB -0.48 -0.03 0.13 -0.04 2.12 1.69 1sq3D1 VAL 70 HG13 0.04 -0.00 -0.20 -0.04 0.97 0.77 1sq3D1 VAL 70 HG23 -0.55 0.00 0.02 -0.04 0.95 0.39 1sq3D1 LYS 71 H -0.06 0.21 0.22 -0.55 8.42 8.23 1sq3D1 LYS 71 HA -0.14 0.10 0.80 -0.75 4.32 4.33 1sq3D1 LYS 71 HB2 -0.10 0.03 0.10 -0.04 1.87 1.86 1sq3D1 LYS 71 HB3 -0.38 -0.01 0.02 -0.04 1.79 1.38 1sq3D1 LYS 71 HG2 -0.13 -0.00 0.04 -0.04 1.46 1.32 1sq3D1 LYS 71 HG3 -0.14 -0.04 -0.01 -0.04 1.46 1.23 1sq3D1 LYS 71 HD2 -0.64 0.09 -0.24 -0.04 1.69 0.86 1sq3D1 LYS 71 HD3 -0.22 -0.03 0.07 -0.04 1.68 1.46 1sq3D1 LYS 71 HE2 -0.11 -0.05 -0.01 -0.04 2.99 2.77 1sq3D1 LYS 71 HE3 -0.28 -0.03 -0.05 -0.04 2.99 2.59 1sq3D1 LEU 72 H -0.14 0.14 0.08 -0.55 8.37 7.91 1sq3D1 LEU 72 HA -0.03 0.17 0.84 -0.75 4.35 4.58 1sq3D1 LEU 72 HB2 -0.03 -0.05 0.08 -0.04 1.64 1.60 1sq3D1 LEU 72 HB3 0.01 0.07 -0.01 -0.04 1.64 1.66 1sq3D1 LEU 72 HG 0.11 -0.01 -0.13 -0.04 1.64 1.56 1sq3D1 LEU 72 HD13 0.06 -0.00 -0.02 -0.04 0.93 0.93 1sq3D1 LEU 72 HD23 0.14 0.03 -0.03 -0.04 0.89 1.00 1sq3D1 TYR 73 H 0.12 0.21 0.14 -0.55 8.29 8.21 1sq3D1 TYR 73 HA 0.02 0.13 0.87 -0.75 4.56 4.82 1sq3D1 TYR 73 HB2 0.02 0.06 0.01 -0.04 3.06 3.12 1sq3D1 TYR 73 HB3 0.01 -0.05 0.07 -0.04 2.98 2.96 1sq3D1 TYR 73 HD2 0.02 0.01 -0.03 -0.04 7.15 7.11 1sq3D1 TYR 73 HE2 0.01 -0.02 -0.09 -0.04 6.85 6.71 1sq3D1 ALA 74 H 0.16 0.05 0.11 -0.55 8.40 8.17 1sq3D1 ALA 74 HA 0.05 0.02 0.25 -0.75 4.34 3.91 1sq3D1 ALA 74 HB3 0.06 0.00 0.04 -0.04 1.41 1.47 1sq3D1 VAL 75 H 0.02 0.11 0.14 -0.55 8.24 7.96 1sq3D1 VAL 75 HA 0.09 0.19 0.93 -0.75 4.13 4.58 1sq3D1 VAL 75 HB -0.14 -0.04 0.08 -0.04 2.12 1.98 1sq3D1 VAL 75 HG13 0.11 0.05 -0.10 -0.04 0.97 0.99 1sq3D1 VAL 75 HG23 -0.02 0.01 -0.01 -0.04 0.95 0.89 1sq3D1 GLU 76 H 0.06 0.13 -0.00 -0.55 8.60 8.25 1sq3D1 GLU 76 HA 0.07 -0.06 0.23 -0.75 4.29 3.78 1sq3D1 GLU 76 HB2 -0.21 -0.02 0.05 -0.04 2.09 1.87 1sq3D1 GLU 76 HB3 0.01 0.19 -0.04 -0.04 1.99 2.11 1sq3D1 GLU 76 HG2 -0.04 -0.03 -0.04 -0.04 2.34 2.19 1sq3D1 GLU 76 HG3 -0.13 -0.00 -0.00 -0.04 2.34 2.16 1sq3D1 GLU 77 H 0.12 0.00 0.16 -0.55 8.60 8.34 1sq3D1 GLU 77 HA 0.24 0.11 0.61 -0.75 4.29 4.50 1sq3D1 GLU 77 HB2 0.10 -0.03 0.15 -0.04 2.09 2.27 1sq3D1 GLU 77 HB3 0.08 -0.10 0.14 -0.04 1.99 2.06 1sq3D1 GLU 77 HG2 0.05 -0.04 -0.25 -0.04 2.34 2.05 1sq3D1 GLU 77 HG3 0.06 0.18 0.01 -0.04 2.34 2.55 1sq3D1 PRO 78 HA 0.29 0.10 0.71 -0.51 4.44 5.02 1sq3D1 PRO 78 HB2 0.03 0.13 0.01 -0.04 2.28 2.41 1sq3D1 PRO 78 HB3 0.04 -0.01 -0.00 -0.04 2.02 2.00 1sq3D1 PRO 78 HG2 -0.13 0.04 0.01 -0.04 2.03 1.91 1sq3D1 PRO 78 HG3 -0.32 0.07 -0.07 -0.04 2.03 1.68 1sq3D1 PRO 78 HD2 0.06 -0.01 0.23 -0.04 3.68 3.92 1sq3D1 PRO 78 HD3 0.36 0.26 0.24 -0.04 3.65 4.47 1sq3D1 PRO 79 HA -0.14 0.02 0.47 -0.51 4.44 4.28 1sq3D1 PRO 79 HB2 -0.66 0.02 0.01 -0.04 2.28 1.61 1sq3D1 PRO 79 HB3 -0.20 -0.01 0.13 -0.04 2.02 1.91 1sq3D1 PRO 79 HG2 0.29 0.06 0.03 -0.04 2.03 2.37 1sq3D1 PRO 79 HG3 0.20 0.01 0.07 -0.04 2.03 2.27 1sq3D1 PRO 79 HD2 0.22 0.13 0.21 -0.04 3.68 4.20 1sq3D1 PRO 79 HD3 0.20 0.13 0.17 -0.04 3.65 4.10 1sq3D1 SER 80 H -0.43 -0.08 0.23 -0.55 8.46 7.63 1sq3D1 SER 80 HA -0.04 0.26 0.86 -0.75 4.49 4.81 1sq3D1 SER 80 HB2 -0.05 0.00 0.08 -0.04 3.95 3.95 1sq3D1 SER 80 HB3 -0.08 0.12 -0.10 -0.04 3.93 3.84 1sq3D1 GLU 81 H -0.73 0.00 0.19 -0.55 8.60 7.51 1sq3D1 GLU 81 HA -0.17 0.27 1.00 -0.75 4.29 4.63 1sq3D1 GLU 81 HB2 -0.28 -0.06 -0.03 -0.04 2.09 1.68 1sq3D1 GLU 81 HB3 -0.14 0.03 -0.08 -0.04 1.99 1.76 1sq3D1 GLU 81 HG2 -0.11 -0.08 -0.34 -0.04 2.34 1.76 1sq3D1 GLU 81 HG3 -0.07 -0.01 -0.08 -0.04 2.34 2.13 1sq3D1 TRP 82 H -0.34 0.33 0.13 -0.55 7.97 7.55 1sq3D1 TRP 82 HA -0.20 0.15 0.80 -0.75 4.62 4.61 1sq3D1 TRP 82 HB2 -1.25 0.04 -0.09 -0.04 3.23 1.88 1sq3D1 TRP 82 HB3 -0.32 -0.10 -0.05 -0.04 3.23 2.71 1sq3D1 TRP 82 HD1 -0.02 -0.06 -0.18 -0.04 7.22 6.91 1sq3D1 TRP 82 HE1 0.39 0.00 -0.06 -0.04 10.20 10.49 1sq3D1 TRP 82 HE3 -0.95 -0.06 -0.33 -0.04 7.59 6.21 1sq3D1 TRP 82 HZ2 -0.24 0.02 -0.12 -0.04 7.44 7.06 1sq3D1 TRP 82 HZ3 -0.19 0.14 -0.26 -0.04 7.13 6.78 1sq3D1 TRP 82 HH2 -0.17 0.24 -0.18 -0.04 7.19 7.03 1sq3D1 ASP 83 H 0.07 0.14 0.12 -0.55 8.40 8.19 1sq3D1 ASP 83 HA 0.05 0.12 0.31 -0.75 4.63 4.36 1sq3D1 ASP 83 HB2 0.07 -0.06 0.10 -0.04 2.71 2.77 1sq3D1 ASP 83 HB3 0.05 0.03 0.05 -0.04 2.70 2.78 1sq3D1 SER 84 H 0.15 0.14 -0.22 -0.55 8.46 7.98 1sq3D1 SER 84 HA 0.18 0.25 0.45 -0.75 4.49 4.61 1sq3D1 SER 84 HB2 0.08 0.06 0.15 -0.04 3.95 4.19 1sq3D1 SER 84 HB3 0.08 0.25 -0.13 -0.04 3.93 4.08 1sq3D1 PRO 85 HA 0.33 0.12 0.51 -0.51 4.44 4.89 1sq3D1 PRO 85 HB2 -0.04 0.04 0.04 -0.04 2.28 2.29 1sq3D1 PRO 85 HB3 -0.25 0.08 0.07 -0.04 2.02 1.88 1sq3D1 PRO 85 HG2 -0.09 0.09 0.07 -0.04 2.03 2.07 1sq3D1 PRO 85 HG3 0.03 0.10 0.05 -0.04 2.03 2.17 1sq3D1 PRO 85 HD2 0.05 0.11 0.21 -0.04 3.68 4.01 1sq3D1 PRO 85 HD3 0.09 0.22 0.19 -0.04 3.65 4.11 1sq3D1 LEU 86 H 0.08 0.19 -0.13 -0.55 8.37 7.97 1sq3D1 LEU 86 HA 0.11 0.14 0.46 -0.75 4.35 4.31 1sq3D1 LEU 86 HB2 0.05 0.15 0.04 -0.04 1.64 1.84 1sq3D1 LEU 86 HB3 0.07 -0.05 0.02 -0.04 1.64 1.64 1sq3D1 LEU 86 HG 0.08 -0.04 -0.43 -0.04 1.64 1.20 1sq3D1 LEU 86 HD13 0.05 -0.01 0.00 -0.04 0.93 0.94 1sq3D1 LEU 86 HD23 0.04 0.03 -0.07 -0.04 0.89 0.85 1sq3D1 ALA 87 H 0.12 0.08 -0.29 -0.55 8.40 7.76 1sq3D1 ALA 87 HA 0.13 0.10 0.48 -0.75 4.34 4.30 1sq3D1 ALA 87 HB3 0.16 0.00 0.07 -0.04 1.41 1.60 1sq3D1 ALA 88 H 0.06 0.35 -0.33 -0.55 8.40 7.93 1sq3D1 ALA 88 HA -0.63 0.07 0.37 -0.75 4.34 3.40 1sq3D1 ALA 88 HB3 -0.50 0.05 0.04 -0.04 1.41 0.95 1sq3D1 PHE 89 H 0.23 0.42 -0.12 -0.55 8.34 8.32 1sq3D1 PHE 89 HA -0.03 0.09 0.55 -0.75 4.62 4.48 1sq3D1 PHE 89 HB2 0.00 0.10 0.12 -0.04 3.15 3.33 1sq3D1 PHE 89 HB3 -0.03 -0.02 -0.06 -0.04 3.06 2.91 1sq3D1 PHE 89 HD2 -0.04 0.01 0.04 -0.04 7.28 7.25 1sq3D1 PHE 89 HE2 -0.61 0.02 -0.01 -0.04 7.38 6.73 1sq3D1 PHE 89 HZ -2.32 0.05 0.01 -0.04 7.32 5.02 1sq3D1 GLU 90 H 0.17 0.62 -0.11 -0.55 8.60 8.74 1sq3D1 GLU 90 HA 0.19 0.01 0.57 -0.75 4.29 4.32 1sq3D1 GLU 90 HB2 0.14 0.06 0.23 -0.04 2.09 2.48 1sq3D1 GLU 90 HB3 0.14 -0.02 0.01 -0.04 1.99 2.08 1sq3D1 GLU 90 HG2 0.10 -0.03 0.04 -0.04 2.34 2.41 1sq3D1 GLU 90 HG3 0.10 -0.00 0.04 -0.04 2.34 2.43 1sq3D1 HIS 91 H 0.21 0.60 -0.25 -0.55 8.41 8.43 1sq3D1 HIS 91 HA 0.15 -0.03 0.41 -0.75 4.63 4.41 1sq3D1 HIS 91 HB2 0.24 0.01 0.13 -0.04 3.26 3.60 1sq3D1 HIS 91 HB3 -0.03 0.20 0.14 -0.04 3.20 3.47 1sq3D1 HIS 91 HD2 0.92 -0.03 -0.02 -0.04 6.97 7.80 1sq3D1 HIS 91 HE1 0.29 -0.00 -0.01 -0.04 7.75 7.98 1sq3D1 VAL 92 H 0.01 0.51 -0.09 -0.55 8.24 8.11 1sq3D1 VAL 92 HA 0.14 0.05 0.41 -0.75 4.13 3.98 1sq3D1 VAL 92 HB -0.14 0.05 0.20 -0.04 2.12 2.19 1sq3D1 VAL 92 HG13 -0.01 -0.01 -0.13 -0.04 0.97 0.78 1sq3D1 VAL 92 HG23 -0.56 0.12 -0.00 -0.04 0.95 0.47 1sq3D1 TYR 93 H 0.28 0.76 -0.03 -0.55 8.29 8.74 1sq3D1 TYR 93 HA 0.14 0.01 0.40 -0.75 4.56 4.35 1sq3D1 TYR 93 HB2 0.13 -0.01 0.03 -0.04 3.06 3.17 1sq3D1 TYR 93 HB3 0.11 0.12 0.15 -0.04 2.98 3.33 1sq3D1 TYR 93 HD2 0.09 0.06 0.03 -0.04 7.15 7.28 1sq3D1 TYR 93 HE2 0.05 -0.01 -0.02 -0.04 6.85 6.84 1sq3D1 GLU 94 H 0.23 0.48 -0.33 -0.55 8.60 8.43 1sq3D1 GLU 94 HA -0.15 -0.02 0.28 -0.75 4.29 3.65 1sq3D1 GLU 94 HB2 0.15 0.20 0.14 -0.04 2.09 2.55 1sq3D1 GLU 94 HB3 0.10 0.04 0.02 -0.04 1.99 2.11 1sq3D1 GLU 94 HG2 0.04 -0.01 -0.01 -0.04 2.34 2.31 1sq3D1 GLU 94 HG3 0.00 -0.05 0.07 -0.04 2.34 2.31 1sq3D1 HIS 95 H 0.32 0.66 -0.10 -0.55 8.41 8.74 1sq3D1 HIS 95 HA 0.12 -0.02 0.38 -0.75 4.63 4.35 1sq3D1 HIS 95 HB2 0.31 0.01 0.13 -0.04 3.26 3.67 1sq3D1 HIS 95 HB3 0.20 0.14 0.18 -0.04 3.20 3.68 1sq3D1 HIS 95 HD2 0.15 0.00 -0.30 -0.04 6.97 6.78 1sq3D1 HIS 95 HE1 0.33 0.00 -0.05 -0.04 7.75 7.98 1sq3D1 GLU 96 H 0.18 0.56 -0.30 -0.55 8.60 8.49 1sq3D1 GLU 96 HA 0.20 0.02 0.44 -0.75 4.29 4.19 1sq3D1 GLU 96 HB2 0.08 0.14 0.16 -0.04 2.09 2.44 1sq3D1 GLU 96 HB3 0.09 -0.09 -0.05 -0.04 1.99 1.90 1sq3D1 GLU 96 HG2 0.32 0.10 0.01 -0.04 2.34 2.73 1sq3D1 GLU 96 HG3 0.21 0.02 -0.08 -0.04 2.34 2.45 1sq3D1 VAL 97 H -0.19 0.58 -0.01 -0.55 8.24 8.07 1sq3D1 VAL 97 HA -0.14 -0.02 0.39 -0.75 4.13 3.61 1sq3D1 VAL 97 HB -0.24 0.14 0.20 -0.04 2.12 2.18 1sq3D1 VAL 97 HG13 -0.09 -0.02 -0.09 -0.04 0.97 0.72 1sq3D1 VAL 97 HG23 -0.56 0.02 0.06 -0.04 0.95 0.42 1sq3D1 ASN 98 H -0.08 0.48 -0.36 -0.55 8.53 8.03 1sq3D1 ASN 98 HA -0.07 -0.00 0.60 -0.75 4.76 4.54 1sq3D1 ASN 98 HB2 -0.10 0.15 0.16 -0.04 2.88 3.04 1sq3D1 ASN 98 HB3 -0.15 0.02 -0.13 -0.04 2.79 2.49 1sq3D1 ASN 98 HD21 -0.03 -0.05 -0.02 -0.04 7.03 6.89 1sq3D1 ASN 98 HD22 -0.03 0.10 -0.01 -0.04 7.74 7.75 1sq3D1 VAL 99 H -0.08 0.59 0.07 -0.55 8.24 8.27 1sq3D1 VAL 99 HA -0.02 0.02 0.57 -0.75 4.13 3.93 1sq3D1 VAL 99 HB 0.08 0.10 0.24 -0.04 2.12 2.50 1sq3D1 VAL 99 HG13 0.13 -0.01 -0.11 -0.04 0.97 0.94 1sq3D1 VAL 99 HG23 0.05 0.05 0.05 -0.04 0.95 1.06 1sq3D1 THR 100 H -0.05 0.64 -0.13 -0.55 8.28 8.20 1sq3D1 THR 100 HA -0.10 0.02 0.44 -0.75 4.39 3.99 1sq3D1 THR 100 HB -0.14 0.23 0.17 -0.04 4.32 4.54 1sq3D1 THR 100 HG23 -0.41 -0.02 -0.20 -0.04 1.22 0.55 1sq3D1 LYS 101 H -0.13 0.56 0.02 -0.55 8.42 8.32 1sq3D1 LYS 101 HA -0.10 -0.03 0.58 -0.75 4.32 4.01 1sq3D1 LYS 101 HB2 -0.06 0.01 0.18 -0.04 1.87 1.96 1sq3D1 LYS 101 HB3 -0.06 0.22 0.23 -0.04 1.79 2.14 1sq3D1 LYS 101 HG2 -0.01 0.01 -0.22 -0.04 1.46 1.19 1sq3D1 LYS 101 HG3 -0.00 -0.06 0.04 -0.04 1.46 1.40 1sq3D1 LYS 101 HD2 -0.01 -0.04 0.01 -0.04 1.69 1.60 1sq3D1 LYS 101 HD3 -0.03 0.03 0.03 -0.04 1.68 1.67 1sq3D1 LYS 101 HE2 -0.00 -0.03 -0.03 -0.04 2.99 2.89 1sq3D1 LYS 101 HE3 -0.01 -0.03 -0.02 -0.04 2.99 2.89 1sq3D1 ARG 102 H -0.05 0.48 -0.41 -0.55 8.46 7.93 1sq3D1 ARG 102 HA -0.00 -0.02 0.32 -0.75 4.34 3.89 1sq3D1 ARG 102 HB2 -0.00 0.22 0.20 -0.04 1.90 2.27 1sq3D1 ARG 102 HB3 0.00 -0.07 0.03 -0.04 1.80 1.72 1sq3D1 ARG 102 HG2 -0.02 -0.09 0.01 -0.04 1.67 1.53 1sq3D1 ARG 102 HG3 -0.04 0.17 0.09 -0.04 1.67 1.85 1sq3D1 ARG 102 HD2 -0.02 -0.05 -0.02 -0.04 3.22 3.08 1sq3D1 ARG 102 HD3 -0.02 -0.00 -0.01 -0.04 3.22 3.15 1sq3D1 ILE 103 H -0.02 0.49 -0.04 -0.55 8.25 8.13 1sq3D1 ILE 103 HA 0.02 0.02 0.42 -0.75 4.18 3.88 1sq3D1 ILE 103 HB 0.02 0.09 0.18 -0.04 1.89 2.14 1sq3D1 ILE 103 HG12 0.08 -0.05 -0.02 -0.04 1.49 1.46 1sq3D1 ILE 103 HG13 -0.06 -0.03 0.03 -0.04 1.21 1.11 1sq3D1 ILE 103 HG23 0.16 -0.01 -0.21 -0.04 0.93 0.83 1sq3D1 ILE 103 HD13 0.02 0.00 -0.04 -0.04 0.88 0.82 1sq3D1 HIS 104 H 0.02 0.67 -0.12 -0.55 8.41 8.43 1sq3D1 HIS 104 HA 0.03 -0.00 0.31 -0.75 4.63 4.20 1sq3D1 HIS 104 HB2 0.02 0.08 0.19 -0.04 3.26 3.51 1sq3D1 HIS 104 HB3 0.03 -0.06 0.07 -0.04 3.20 3.19 1sq3D1 HIS 104 HD2 0.01 -0.06 -0.15 -0.04 6.97 6.73 1sq3D1 HIS 104 HE1 0.01 -0.04 -0.03 -0.04 7.75 7.65 1sq3D1 GLU 105 H 0.08 0.52 -0.23 -0.55 8.60 8.43 1sq3D1 GLU 105 HA 0.07 -0.03 0.37 -0.75 4.29 3.95 1sq3D1 GLU 105 HB2 0.03 0.19 0.18 -0.04 2.09 2.45 1sq3D1 GLU 105 HB3 0.03 -0.05 -0.04 -0.04 1.99 1.89 1sq3D1 GLU 105 HG2 0.03 -0.06 0.04 -0.04 2.34 2.30 1sq3D1 GLU 105 HG3 0.04 -0.02 0.03 -0.04 2.34 2.35 1sq3D1 LEU 106 H 0.06 0.47 -0.15 -0.55 8.37 8.20 1sq3D1 LEU 106 HA 0.05 -0.01 0.51 -0.75 4.35 4.15 1sq3D1 LEU 106 HB2 0.04 0.17 0.13 -0.04 1.64 1.94 1sq3D1 LEU 106 HB3 0.05 -0.07 -0.08 -0.04 1.64 1.50 1sq3D1 LEU 106 HG 0.02 0.17 0.01 -0.04 1.64 1.80 1sq3D1 LEU 106 HD13 -0.01 -0.03 -0.07 -0.04 0.93 0.78 1sq3D1 LEU 106 HD23 0.04 -0.02 -0.12 -0.04 0.89 0.75 1sq3D1 VAL 107 H 0.09 0.48 -0.20 -0.55 8.24 8.06 1sq3D1 VAL 107 HA 0.13 -0.02 0.47 -0.75 4.13 3.96 1sq3D1 VAL 107 HB 0.07 0.14 0.15 -0.04 2.12 2.43 1sq3D1 VAL 107 HG13 0.14 -0.04 -0.10 -0.04 0.97 0.94 1sq3D1 VAL 107 HG23 0.01 0.02 -0.04 -0.04 0.95 0.90 1sq3D1 GLU 108 H 0.09 0.31 -0.28 -0.55 8.60 8.17 1sq3D1 GLU 108 HA 0.09 -0.02 0.01 -0.75 4.29 3.61 1sq3D1 GLU 108 HB2 0.06 0.11 0.19 -0.04 2.09 2.41 1sq3D1 GLU 108 HB3 0.05 -0.08 0.13 -0.04 1.99 2.05 1sq3D1 GLU 108 HG2 0.06 -0.04 -0.04 -0.04 2.34 2.28 1sq3D1 GLU 108 HG3 0.06 0.03 -0.00 -0.04 2.34 2.38 1sq3D1 ALA 110 HA 0.08 -0.19 0.17 -0.75 4.34 3.65 1sq3D1 ALA 110 HB3 0.21 0.05 0.05 -0.04 1.41 1.68 1sq3D1 GLN 112 HA 0.01 -0.08 0.35 -0.75 4.36 3.89 1sq3D1 GLN 112 HB2 0.02 -0.02 -0.03 -0.04 2.15 2.07 1sq3D1 GLN 112 HB3 0.01 -0.09 0.00 -0.04 2.02 1.90 1sq3D1 GLN 112 HG2 0.02 -0.10 0.09 -0.04 2.40 2.37 1sq3D1 GLN 112 HG3 0.03 0.33 0.19 -0.04 2.39 2.90 1sq3D1 GLN 112 HE21 0.02 -0.03 0.02 -0.04 6.97 6.94 1sq3D1 GLN 112 HE22 0.03 -0.01 0.07 -0.04 7.69 7.74 1sq3D1 GLU 113 H 0.01 0.28 -1.04 -0.55 8.60 7.30 1sq3D1 GLU 113 HA -0.03 0.08 0.39 -0.75 4.29 3.98 1sq3D1 GLU 113 HB2 -0.01 0.03 -0.02 -0.04 2.09 2.06 1sq3D1 GLU 113 HB3 -0.03 -0.04 0.10 -0.04 1.99 1.98 1sq3D1 GLU 113 HG2 -0.01 -0.02 -0.07 -0.04 2.34 2.20 1sq3D1 GLU 113 HG3 0.01 0.10 -0.11 -0.04 2.34 2.30 1sq3D1 LYS 114 H -0.05 0.26 0.16 -0.55 8.42 8.24 1sq3D1 LYS 114 HA -0.26 0.01 0.27 -0.75 4.32 3.58 1sq3D1 LYS 114 HB2 -0.21 0.20 -0.06 -0.04 1.87 1.76 1sq3D1 LYS 114 HB3 -0.58 -0.11 0.24 -0.04 1.79 1.31 1sq3D1 LYS 114 HG2 -0.02 0.01 -0.01 -0.04 1.46 1.40 1sq3D1 LYS 114 HG3 -0.06 0.10 -0.15 -0.04 1.46 1.30 1sq3D1 LYS 114 HD2 -0.07 -0.05 0.04 -0.04 1.69 1.57 1sq3D1 LYS 114 HD3 0.06 -0.03 0.00 -0.04 1.68 1.67 1sq3D1 LYS 114 HE2 -0.01 -0.00 -0.00 -0.04 2.99 2.93 1sq3D1 LYS 114 HE3 -0.06 0.06 -0.02 -0.04 2.99 2.92 1sq3D1 ASP 115 H -0.07 0.53 -0.20 -0.55 8.40 8.11 1sq3D1 ASP 115 HA -0.11 0.10 0.66 -0.75 4.63 4.52 1sq3D1 ASP 115 HB2 -0.01 0.08 0.05 -0.04 2.71 2.79 1sq3D1 ASP 115 HB3 0.07 0.06 0.22 -0.04 2.70 3.01 1sq3D1 PHE 116 H -0.24 0.40 0.05 -0.55 8.34 8.00 1sq3D1 PHE 116 HA 0.09 0.10 0.24 -0.75 4.62 4.30 1sq3D1 PHE 116 HB2 0.06 -0.01 0.14 -0.04 3.15 3.30 1sq3D1 PHE 116 HB3 0.07 -0.01 0.05 -0.04 3.06 3.13 1sq3D1 PHE 116 HD2 -0.02 -0.02 -0.05 -0.04 7.28 7.15 1sq3D1 PHE 116 HE2 -0.05 0.00 -0.01 -0.04 7.38 7.28 1sq3D1 PHE 116 HZ -0.03 -0.01 0.01 -0.04 7.32 7.25 1sq3D1 ALA 117 H 0.20 0.12 -0.11 -0.55 8.40 8.05 1sq3D1 ALA 117 HA 0.24 0.05 0.33 -0.75 4.34 4.20 1sq3D1 ALA 117 HB3 0.18 0.03 0.06 -0.04 1.41 1.64 1sq3D1 THR 118 H 0.24 0.11 -0.21 -0.55 8.28 7.87 1sq3D1 THR 118 HA 0.30 0.05 0.49 -0.75 4.39 4.47 1sq3D1 THR 118 HB 0.20 0.12 0.11 -0.04 4.32 4.71 1sq3D1 THR 118 HG23 0.24 0.01 -0.03 -0.04 1.22 1.40 1sq3D1 TYR 119 H 0.33 0.51 -0.13 -0.55 8.29 8.45 1sq3D1 TYR 119 HA 0.11 0.09 0.37 -0.75 4.56 4.37 1sq3D1 TYR 119 HB2 0.15 0.05 0.07 -0.04 3.06 3.30 1sq3D1 TYR 119 HB3 0.19 0.07 0.17 -0.04 2.98 3.37 1sq3D1 TYR 119 HD2 0.07 0.09 -0.06 -0.04 7.15 7.21 1sq3D1 TYR 119 HE2 0.01 -0.02 -0.07 -0.04 6.85 6.73 1sq3D1 ASN 120 H 0.28 0.58 -0.10 -0.55 8.53 8.75 1sq3D1 ASN 120 HA -0.02 0.00 0.37 -0.75 4.76 4.36 1sq3D1 ASN 120 HB2 0.19 -0.03 0.09 -0.04 2.88 3.09 1sq3D1 ASN 120 HB3 0.18 0.11 0.18 -0.04 2.79 3.22 1sq3D1 ASN 120 HD21 0.05 -0.03 -0.01 -0.04 7.03 7.00 1sq3D1 ASN 120 HD22 0.06 -0.01 0.05 -0.04 7.74 7.80 1sq3D1 PHE 121 H 0.17 0.57 -0.05 -0.55 8.34 8.47 1sq3D1 PHE 121 HA -0.13 -0.03 0.37 -0.75 4.62 4.07 1sq3D1 PHE 121 HB2 -0.59 -0.01 0.12 -0.04 3.15 2.64 1sq3D1 PHE 121 HB3 -0.54 0.11 0.17 -0.04 3.06 2.76 1sq3D1 PHE 121 HD2 -0.42 0.02 -0.06 -0.04 7.28 6.79 1sq3D1 PHE 121 HE2 -0.16 0.03 -0.03 -0.04 7.38 7.17 1sq3D1 PHE 121 HZ 0.06 0.06 -0.03 -0.04 7.32 7.37 1sq3D1 LEU 122 H -0.00 0.53 -0.39 -0.55 8.37 7.96 1sq3D1 LEU 122 HA -0.10 0.02 0.41 -0.75 4.35 3.91 1sq3D1 LEU 122 HB2 -0.05 0.20 0.10 -0.04 1.64 1.85 1sq3D1 LEU 122 HB3 -0.01 -0.11 0.05 -0.04 1.64 1.53 1sq3D1 LEU 122 HG 0.16 0.12 0.02 -0.04 1.64 1.89 1sq3D1 LEU 122 HD13 0.08 -0.01 -0.22 -0.04 0.93 0.74 1sq3D1 LEU 122 HD23 -0.05 -0.03 -0.03 -0.04 0.89 0.74 1sq3D1 GLN 123 H -0.13 0.61 -0.42 -0.55 8.47 7.99 1sq3D1 GLN 123 HA -0.12 -0.01 0.31 -0.75 4.36 3.79 1sq3D1 GLN 123 HB2 -0.07 0.13 0.14 -0.04 2.15 2.31 1sq3D1 GLN 123 HB3 -0.10 -0.11 0.09 -0.04 2.02 1.86 1sq3D1 GLN 123 HG2 -0.30 0.29 0.23 -0.04 2.40 2.58 1sq3D1 GLN 123 HG3 -0.17 -0.11 0.06 -0.04 2.39 2.13 1sq3D1 GLN 123 HE21 -0.69 -0.07 -0.05 -0.04 6.97 6.12 1sq3D1 GLN 123 HE22 -0.90 0.65 0.05 -0.04 7.69 7.45 1sq3D1 TRP 124 H 0.03 0.40 -0.25 -0.55 7.97 7.59 1sq3D1 TRP 124 HA -0.20 -0.00 0.50 -0.75 4.62 4.16 1sq3D1 TRP 124 HB2 -0.30 0.01 0.14 -0.04 3.23 3.04 1sq3D1 TRP 124 HB3 -0.55 0.13 0.13 -0.04 3.23 2.90 1sq3D1 TRP 124 HD1 -0.17 -0.03 0.04 -0.04 7.22 7.02 1sq3D1 TRP 124 HE1 -0.14 -0.02 0.01 -0.04 10.20 10.01 1sq3D1 TRP 124 HE3 -1.70 0.02 -0.30 -0.04 7.59 5.57 1sq3D1 TRP 124 HZ2 -0.14 -0.01 0.01 -0.04 7.44 7.25 1sq3D1 TRP 124 HZ3 -1.17 0.05 -0.03 -0.04 7.13 5.93 1sq3D1 TRP 124 HH2 -0.32 0.09 0.01 -0.04 7.19 6.93 1sq3D1 TYR 125 H 0.30 0.31 -0.21 -0.55 8.29 8.13 1sq3D1 TYR 125 HA -0.10 0.02 0.46 -0.75 4.56 4.18 1sq3D1 TYR 125 HB2 0.00 0.13 0.12 -0.04 3.06 3.27 1sq3D1 TYR 125 HB3 0.02 -0.05 0.06 -0.04 2.98 2.98 1sq3D1 TYR 125 HD2 -0.06 -0.02 0.05 -0.04 7.15 7.07 1sq3D1 TYR 125 HE2 -0.43 0.08 -0.03 -0.04 6.85 6.43 1sq3D1 VAL 126 H 0.02 0.36 -0.25 -0.55 8.24 7.82 1sq3D1 VAL 126 HA 0.10 0.02 0.42 -0.75 4.13 3.91 1sq3D1 VAL 126 HB -0.05 0.11 0.22 -0.04 2.12 2.36 1sq3D1 VAL 126 HG13 0.00 -0.02 -0.04 -0.04 0.97 0.87 1sq3D1 VAL 126 HG23 0.03 0.02 -0.03 -0.04 0.95 0.93 1sq3D1 ALA 127 H -0.16 0.55 -0.11 -0.55 8.40 8.13 1sq3D1 ALA 127 HA -0.12 -0.03 0.09 -0.75 4.34 3.53 1sq3D1 ALA 127 HB3 -0.24 0.01 0.11 -0.04 1.41 1.25 1sq3D1 GLU 128 H -0.52 0.69 -0.02 -0.55 8.60 8.20 1sq3D1 GLU 128 HA -0.41 -0.04 0.45 -0.75 4.29 3.54 1sq3D1 GLU 128 HB2 -1.41 -0.00 0.11 -0.04 2.09 0.75 1sq3D1 GLU 128 HB3 -0.70 0.08 0.17 -0.04 1.99 1.50 1sq3D1 GLU 128 HG2 -0.64 0.08 -0.02 -0.04 2.34 1.72 1sq3D1 GLU 128 HG3 -0.13 -0.02 -0.21 -0.04 2.34 1.94 1sq3D1 GLN 129 H -0.10 0.72 -0.14 -0.55 8.47 8.40 1sq3D1 GLN 129 HA 0.02 -0.05 0.27 -0.75 4.36 3.85 1sq3D1 GLN 129 HB2 0.00 0.22 0.19 -0.04 2.15 2.51 1sq3D1 GLN 129 HB3 -0.01 -0.11 0.08 -0.04 2.02 1.94 1sq3D1 GLN 129 HG2 0.07 0.14 0.06 -0.04 2.40 2.63 1sq3D1 GLN 129 HG3 0.02 -0.06 -0.04 -0.04 2.39 2.27 1sq3D1 GLN 129 HE21 0.12 -0.02 0.03 -0.04 6.97 7.06 1sq3D1 GLN 129 HE22 0.03 -0.01 0.04 -0.04 7.69 7.71 1sq3D1 VAL 130 H -0.05 0.45 -0.27 -0.55 8.24 7.82 1sq3D1 VAL 130 HA 0.02 -0.02 0.45 -0.75 4.13 3.82 1sq3D1 VAL 130 HB -0.05 0.23 0.18 -0.04 2.12 2.44 1sq3D1 VAL 130 HG13 -0.00 -0.04 -0.11 -0.04 0.97 0.79 1sq3D1 VAL 130 HG23 -0.00 0.04 0.04 -0.04 0.95 0.98 1sq3D1 GLU 131 H -0.07 0.42 -0.04 -0.55 8.60 8.38 1sq3D1 GLU 131 HA 0.00 -0.04 0.47 -0.75 4.29 3.97 1sq3D1 GLU 131 HB2 -0.06 -0.03 0.12 -0.04 2.09 2.08 1sq3D1 GLU 131 HB3 -0.08 0.20 0.19 -0.04 1.99 2.26 1sq3D1 GLU 131 HG2 0.01 -0.11 0.01 -0.04 2.34 2.21 1sq3D1 GLU 131 HG3 -0.04 -0.01 -0.00 -0.04 2.34 2.25 1sq3D1 GLU 132 H 0.01 0.67 -0.02 -0.55 8.60 8.71 1sq3D1 GLU 132 HA 0.10 0.01 0.41 -0.75 4.29 4.06 1sq3D1 GLU 132 HB2 0.08 0.07 0.13 -0.04 2.09 2.33 1sq3D1 GLU 132 HB3 0.14 -0.04 -0.04 -0.04 1.99 2.00 1sq3D1 GLU 132 HG2 0.08 0.05 -0.01 -0.04 2.34 2.42 1sq3D1 GLU 132 HG3 0.16 0.00 -0.08 -0.04 2.34 2.39 1sq3D1 GLU 133 H 0.08 0.60 -0.19 -0.55 8.60 8.54 1sq3D1 GLU 133 HA 0.20 0.02 0.43 -0.75 4.29 4.18 1sq3D1 GLU 133 HB2 0.11 0.16 0.21 -0.04 2.09 2.53 1sq3D1 GLU 133 HB3 0.25 -0.10 0.05 -0.04 1.99 2.15 1sq3D1 GLU 133 HG2 -0.05 -0.07 -0.04 -0.04 2.34 2.14 1sq3D1 GLU 133 HG3 0.03 0.15 0.04 -0.04 2.34 2.51 1sq3D1 ALA 134 H 0.10 0.54 -0.05 -0.55 8.40 8.45 1sq3D1 ALA 134 HA 0.09 -0.04 0.29 -0.75 4.34 3.92 1sq3D1 ALA 134 HB3 0.05 0.02 0.11 -0.04 1.41 1.54 1sq3D1 SER 135 H 0.11 0.68 -0.10 -0.55 8.46 8.61 1sq3D1 SER 135 HA 0.10 -0.01 0.52 -0.75 4.49 4.34 1sq3D1 SER 135 HB2 0.21 0.16 0.11 -0.04 3.95 4.39 1sq3D1 SER 135 HB3 0.30 -0.04 0.00 -0.04 3.93 4.15 1sq3D1 ALA 136 H 0.23 0.50 -0.16 -0.55 8.40 8.42 1sq3D1 ALA 136 HA 0.29 0.03 0.52 -0.75 4.34 4.43 1sq3D1 ALA 136 HB3 0.33 0.03 0.12 -0.04 1.41 1.86 1sq3D1 LEU 137 H 0.15 0.71 0.00 -0.55 8.37 8.69 1sq3D1 LEU 137 HA -0.21 -0.03 0.28 -0.75 4.35 3.63 1sq3D1 LEU 137 HB2 -0.19 0.10 0.13 -0.04 1.64 1.64 1sq3D1 LEU 137 HB3 -0.04 0.06 0.18 -0.04 1.64 1.81 1sq3D1 LEU 137 HG -0.16 -0.04 -0.08 -0.04 1.64 1.32 1sq3D1 LEU 137 HD13 -0.66 -0.02 0.01 -0.04 0.93 0.22 1sq3D1 LEU 137 HD23 -0.09 0.00 -0.01 -0.04 0.89 0.75 1sq3D1 ASP 138 H -0.00 0.68 -0.04 -0.55 8.40 8.49 1sq3D1 ASP 138 HA -0.05 -0.05 0.35 -0.75 4.63 4.12 1sq3D1 ASP 138 HB2 -0.01 0.16 0.17 -0.04 2.71 2.99 1sq3D1 ASP 138 HB3 -0.04 -0.06 0.01 -0.04 2.70 2.57 1sq3D1 ILE 139 H -0.11 0.43 -0.42 -0.55 8.25 7.60 1sq3D1 ILE 139 HA -0.26 -0.01 0.60 -0.75 4.18 3.75 1sq3D1 ILE 139 HB -0.54 0.19 0.18 -0.04 1.89 1.67 1sq3D1 ILE 139 HG12 -0.47 -0.08 0.03 -0.04 1.49 0.94 1sq3D1 ILE 139 HG13 -0.23 0.00 0.03 -0.04 1.21 0.96 1sq3D1 ILE 139 HG23 -1.52 -0.03 -0.08 -0.04 0.93 -0.75 1sq3D1 ILE 139 HD13 -0.58 0.02 0.02 -0.04 0.88 0.29 1sq3D1 VAL 140 H -0.07 0.69 0.09 -0.55 8.24 8.40 1sq3D1 VAL 140 HA -0.02 -0.02 0.62 -0.75 4.13 3.95 1sq3D1 VAL 140 HB -0.09 0.15 0.17 -0.04 2.12 2.30 1sq3D1 VAL 140 HG13 -0.02 -0.03 -0.21 -0.04 0.97 0.66 1sq3D1 VAL 140 HG23 0.11 0.01 -0.14 -0.04 0.95 0.88 1sq3D1 GLU 141 H -0.09 0.78 -0.07 -0.55 8.60 8.68 1sq3D1 GLU 141 HA -0.05 -0.00 0.48 -0.75 4.29 3.96 1sq3D1 GLU 141 HB2 -0.06 0.13 0.09 -0.04 2.09 2.21 1sq3D1 GLU 141 HB3 -0.05 -0.07 0.05 -0.04 1.99 1.88 1sq3D1 GLU 141 HG2 -0.09 0.17 -0.01 -0.04 2.34 2.37 1sq3D1 GLU 141 HG3 -0.06 -0.03 -0.12 -0.04 2.34 2.08 1sq3D1 LYS 142 H -0.09 0.64 -0.02 -0.55 8.42 8.40 1sq3D1 LYS 142 HA -0.04 -0.01 0.34 -0.75 4.32 3.84 1sq3D1 LYS 142 HB2 -0.13 0.10 0.22 -0.04 1.87 2.01 1sq3D1 LYS 142 HB3 -0.06 -0.06 0.01 -0.04 1.79 1.64 1sq3D1 LYS 142 HG2 -0.07 0.11 0.10 -0.04 1.46 1.57 1sq3D1 LYS 142 HG3 -0.09 -0.01 0.02 -0.04 1.46 1.34 1sq3D1 LYS 142 HD2 -0.01 -0.01 0.01 -0.04 1.69 1.64 1sq3D1 LYS 142 HD3 -0.03 -0.05 0.05 -0.04 1.68 1.61 1sq3D1 LYS 142 HE2 -0.02 -0.03 -0.00 -0.04 2.99 2.90 1sq3D1 LYS 142 HE3 -0.03 0.01 0.00 -0.04 2.99 2.93 1sq3D1 LEU 143 H -0.08 0.50 -0.38 -0.55 8.37 7.86 1sq3D1 LEU 143 HA -0.00 0.01 0.33 -0.75 4.35 3.93 1sq3D1 LEU 143 HB2 -0.02 0.17 0.16 -0.04 1.64 1.91 1sq3D1 LEU 143 HB3 0.02 -0.14 0.06 -0.04 1.64 1.53 1sq3D1 LEU 143 HG -0.07 0.06 0.02 -0.04 1.64 1.62 1sq3D1 LEU 143 HD13 -0.01 -0.02 -0.17 -0.04 0.93 0.70 1sq3D1 LEU 143 HD23 0.08 -0.04 -0.04 -0.04 0.89 0.85 1sq3D1 ARG 144 H -0.02 0.45 -0.29 -0.55 8.46 8.04 1sq3D1 ARG 144 HA 0.00 0.04 0.77 -0.75 4.34 4.40 1sq3D1 ARG 144 HB2 -0.02 0.14 0.25 -0.04 1.90 2.22 1sq3D1 ARG 144 HB3 -0.01 -0.06 0.02 -0.04 1.80 1.70 1sq3D1 ARG 144 HG2 0.01 -0.07 0.04 -0.04 1.67 1.60 1sq3D1 ARG 144 HG3 -0.00 0.11 0.01 -0.04 1.67 1.75 1sq3D1 ARG 144 HD2 -0.03 0.01 -0.08 -0.04 3.22 3.08 1sq3D1 ARG 144 HD3 -0.01 -0.04 -0.02 -0.04 3.22 3.12 1sq3D1 LEU 145 H -0.02 0.66 0.03 -0.55 8.37 8.49 1sq3D1 LEU 145 HA -0.02 -0.01 0.39 -0.75 4.35 3.97 1sq3D1 LEU 145 HB2 -0.02 -0.01 0.10 -0.04 1.64 1.67 1sq3D1 LEU 145 HB3 -0.03 0.19 0.13 -0.04 1.64 1.90 1sq3D1 LEU 145 HG -0.02 -0.04 0.05 -0.04 1.64 1.58 1sq3D1 LEU 145 HD13 -0.03 -0.01 -0.01 -0.04 0.93 0.83 1sq3D1 LEU 145 HD23 -0.03 -0.01 -0.17 -0.04 0.89 0.64 1sq3D1 ILE 146 H -0.01 0.22 -0.55 -0.55 8.25 7.35 1sq3D1 ILE 146 HA -0.01 -0.01 0.38 -0.75 4.18 3.79 1sq3D1 ILE 146 HB 0.00 0.10 0.10 -0.04 1.89 2.05 1sq3D1 ILE 146 HG12 0.01 -0.18 -0.13 -0.04 1.49 1.15 1sq3D1 ILE 146 HG13 -0.01 -0.01 -0.09 -0.04 1.21 1.06 1sq3D1 ILE 146 HG23 0.02 0.04 -0.17 -0.04 0.93 0.77 1sq3D1 ILE 146 HD13 0.03 0.03 -0.17 -0.04 0.88 0.73 1sq3D1 GLY 147 H -0.00 0.25 -0.48 -0.55 8.43 7.66 1sq3D1 GLY 147 HA2 0.01 0.06 0.37 -0.51 4.01 3.94 1sq3D1 GLY 147 HA3 0.00 -0.04 0.46 -0.51 4.01 3.92 1sq3D1 GLU 148 H 0.00 0.13 0.33 -0.55 8.60 8.53 1sq3D1 GLU 148 HA 0.01 0.11 0.03 -0.75 4.29 3.68 1sq3D1 GLU 148 HB2 0.00 0.01 0.15 -0.04 2.09 2.21 1sq3D1 GLU 148 HB3 0.00 -0.03 0.07 -0.04 1.99 1.99 1sq3D1 GLU 148 HG2 0.01 0.00 0.03 -0.04 2.34 2.34 1sq3D1 GLU 148 HG3 0.01 -0.00 0.04 -0.04 2.34 2.34 1sq3D1 ASP 149 H 0.00 0.61 0.02 -0.55 8.40 8.49 1sq3D1 ASP 149 HA 0.00 -0.01 0.52 -0.75 4.63 4.39 1sq3D1 ASP 149 HB2 -0.01 0.06 0.18 -0.04 2.71 2.90 1sq3D1 ASP 149 HB3 -0.00 0.16 0.25 -0.04 2.70 3.07 1sq3D1 LYS 150 H 0.01 0.22 0.34 -0.55 8.42 8.43 1sq3D1 LYS 150 HA 0.02 0.14 0.48 -0.75 4.32 4.20 1sq3D1 LYS 150 HB2 0.01 -0.01 0.18 -0.04 1.87 2.01 1sq3D1 LYS 150 HB3 0.01 0.03 0.15 -0.04 1.79 1.94 1sq3D1 LYS 150 HG2 0.01 0.01 0.03 -0.04 1.46 1.47 1sq3D1 LYS 150 HG3 0.01 0.23 0.15 -0.04 1.46 1.82 1sq3D1 LYS 150 HD2 0.01 -0.02 0.07 -0.04 1.69 1.70 1sq3D1 LYS 150 HD3 0.01 0.02 0.06 -0.04 1.68 1.73 1sq3D1 LYS 150 HE2 0.01 0.02 0.07 -0.04 2.99 3.05 1sq3D1 LYS 150 HE3 0.01 0.02 0.12 -0.04 2.99 3.09 1sq3D1 ARG 151 H 0.01 0.09 -0.03 -0.55 8.46 7.97 1sq3D1 ARG 151 HA 0.04 0.15 0.57 -0.75 4.34 4.34 1sq3D1 ARG 151 HB2 0.01 -0.04 0.13 -0.04 1.90 1.95 1sq3D1 ARG 151 HB3 0.01 0.06 -0.01 -0.04 1.80 1.82 1sq3D1 ARG 151 HG2 0.02 0.04 0.07 -0.04 1.67 1.76 1sq3D1 ARG 151 HG3 0.02 -0.01 0.04 -0.04 1.67 1.67 1sq3D1 ARG 151 HD2 0.00 -0.00 0.04 -0.04 3.22 3.21 1sq3D1 ARG 151 HD3 0.01 0.03 0.02 -0.04 3.22 3.24 1sq3D1 ALA 152 H 0.02 0.13 -0.29 -0.55 8.40 7.71 1sq3D1 ALA 152 HA 0.03 0.10 0.50 -0.75 4.34 4.22 1sq3D1 ALA 152 HB3 -0.01 0.07 0.06 -0.04 1.41 1.49 1sq3D1 LEU 153 H 0.05 0.30 -0.15 -0.55 8.37 8.02 1sq3D1 LEU 153 HA 0.11 0.07 0.52 -0.75 4.35 4.30 1sq3D1 LEU 153 HB2 0.03 0.12 0.10 -0.04 1.64 1.86 1sq3D1 LEU 153 HB3 0.04 0.11 0.15 -0.04 1.64 1.90 1sq3D1 LEU 153 HG 0.05 -0.03 -0.15 -0.04 1.64 1.46 1sq3D1 LEU 153 HD13 -0.00 -0.00 0.04 -0.04 0.93 0.92 1sq3D1 LEU 153 HD23 -0.05 0.01 0.00 -0.04 0.89 0.82 1sq3D1 LEU 154 H 0.08 0.42 -0.23 -0.55 8.37 8.09 1sq3D1 LEU 154 HA 0.09 0.05 0.48 -0.75 4.35 4.21 1sq3D1 LEU 154 HB2 0.07 0.08 0.18 -0.04 1.64 1.92 1sq3D1 LEU 154 HB3 0.05 -0.03 0.08 -0.04 1.64 1.70 1sq3D1 LEU 154 HG 0.04 0.18 0.15 -0.04 1.64 1.97 1sq3D1 LEU 154 HD13 0.03 -0.02 0.05 -0.04 0.93 0.95 1sq3D1 LEU 154 HD23 0.04 -0.00 0.06 -0.04 0.89 0.94 1sq3D1 PHE 155 H 0.20 0.31 -0.32 -0.55 8.34 7.99 1sq3D1 PHE 155 HA -0.01 0.04 0.46 -0.75 4.62 4.35 1sq3D1 PHE 155 HB2 -0.01 0.02 0.14 -0.04 3.15 3.26 1sq3D1 PHE 155 HB3 -0.01 0.15 0.18 -0.04 3.06 3.34 1sq3D1 PHE 155 HD2 -0.03 0.03 -0.12 -0.04 7.28 7.11 1sq3D1 PHE 155 HE2 -0.03 0.00 -0.04 -0.04 7.38 7.27 1sq3D1 PHE 155 HZ -0.03 0.01 -0.03 -0.04 7.32 7.23 1sq3D1 LEU 156 H 0.19 0.51 -0.16 -0.55 8.37 8.37 1sq3D1 LEU 156 HA -0.09 0.03 0.45 -0.75 4.35 3.99 1sq3D1 LEU 156 HB2 0.10 0.02 0.11 -0.04 1.64 1.84 1sq3D1 LEU 156 HB3 0.10 0.10 0.18 -0.04 1.64 1.99 1sq3D1 LEU 156 HG -0.33 -0.01 -0.12 -0.04 1.64 1.14 1sq3D1 LEU 156 HD13 -0.21 -0.01 0.06 -0.04 0.93 0.73 1sq3D1 LEU 156 HD23 -0.04 0.00 -0.04 -0.04 0.89 0.77 1sq3D1 ASP 157 H 0.05 0.39 -0.41 -0.55 8.40 7.88 1sq3D1 ASP 157 HA -0.34 -0.00 0.24 -0.75 4.63 3.77 1sq3D1 ASP 157 HB2 0.35 0.07 0.11 -0.04 2.71 3.21 1sq3D1 ASP 157 HB3 0.08 0.21 0.25 -0.04 2.70 3.20 1sq3D1 LYS 158 H -0.13 0.49 -0.16 -0.55 8.42 8.07 1sq3D1 LYS 158 HA -0.09 0.01 0.45 -0.75 4.32 3.93 1sq3D1 LYS 158 HB2 -0.14 0.12 0.20 -0.04 1.87 2.01 1sq3D1 LYS 158 HB3 -0.21 0.02 -0.03 -0.04 1.79 1.53 1sq3D1 LYS 158 HG2 -0.07 0.00 0.04 -0.04 1.46 1.39 1sq3D1 LYS 158 HG3 -0.05 -0.04 0.05 -0.04 1.46 1.38 1sq3D1 LYS 158 HD2 -0.06 -0.00 0.01 -0.04 1.69 1.59 1sq3D1 LYS 158 HD3 -0.03 -0.02 0.01 -0.04 1.68 1.60 1sq3D1 LYS 158 HE2 0.00 -0.03 -0.01 -0.04 2.99 2.91 1sq3D1 LYS 158 HE3 -0.02 0.09 -0.00 -0.04 2.99 3.02 1sq3D1 GLU 159 H -0.33 0.41 -0.25 -0.55 8.60 7.89 1sq3D1 GLU 159 HA -0.20 0.06 0.51 -0.75 4.29 3.90 1sq3D1 GLU 159 HB2 -0.33 0.09 0.18 -0.04 2.09 1.99 1sq3D1 GLU 159 HB3 -0.19 -0.01 0.00 -0.04 1.99 1.76 1sq3D1 GLU 159 HG2 -0.21 -0.01 0.05 -0.04 2.34 2.13 1sq3D1 GLU 159 HG3 -0.56 0.01 0.02 -0.04 2.34 1.77 1sq3D1 LEU 160 H -0.27 0.43 -0.21 -0.55 8.37 7.77 1sq3D1 LEU 160 HA -0.05 0.01 0.28 -0.75 4.35 3.83 1sq3D1 LEU 160 HB2 -0.54 0.01 0.01 -0.04 1.64 1.07 1sq3D1 LEU 160 HB3 -0.24 0.25 -0.07 -0.04 1.64 1.53 1sq3D1 LEU 160 HG -0.39 -0.00 0.05 -0.04 1.64 1.26 1sq3D1 LEU 160 HD13 -0.35 0.03 -0.02 -0.04 0.93 0.55 1sq3D1 LEU 160 HD23 -1.40 -0.02 -0.06 -0.04 0.89 -0.64 1sq3D1 SER 161 H -0.12 0.20 -0.59 -0.55 8.46 7.41 1sq3D1 SER 161 HA -0.02 0.10 0.47 -0.75 4.49 4.28 1sq3D1 SER 161 HB2 -0.03 -0.05 0.07 -0.04 3.95 3.90 1sq3D1 SER 161 HB3 -0.06 -0.04 0.15 -0.04 3.93 3.94 1sq3D1 LEU 162 H -0.06 0.40 -0.56 -0.55 8.37 7.60 1sq3D1 LEU 162 HA -0.04 0.05 0.52 -0.75 4.35 4.13 1sq3D1 LEU 162 HB2 -0.07 0.42 0.18 -0.04 1.64 2.14 1sq3D1 LEU 162 HB3 -0.04 -0.10 -0.03 -0.04 1.64 1.43 1sq3D1 LEU 162 HG -0.04 -0.07 0.04 -0.04 1.64 1.53 1sq3D1 LEU 162 HD13 -0.05 0.02 -0.04 -0.04 0.93 0.81 1sq3D1 LEU 162 HD23 -0.08 -0.02 0.03 -0.04 0.89 0.77 1sq3D1 ARG 163 H -0.01 0.35 -0.24 -0.55 8.46 8.01 1sq3D1 ARG 163 HA -0.04 -0.05 0.52 -0.75 4.34 4.02 1sq3D1 ARG 163 HB2 0.03 -0.00 0.11 -0.04 1.90 2.00 1sq3D1 ARG 163 HB3 -0.05 0.11 -0.01 -0.04 1.80 1.81 1sq3D1 ARG 163 HG2 -0.16 -0.08 -0.21 -0.04 1.67 1.19 1sq3D1 ARG 163 HG3 -0.12 -0.07 0.02 -0.04 1.67 1.47 1sq3D1 ARG 163 HD2 -0.61 -0.02 0.03 -0.04 3.22 2.57 1sq3D1 ARG 163 HD3 -0.57 0.09 -0.01 -0.04 3.22 2.69 1sq3D1 GLN 164 H -0.05 0.05 0.07 -0.55 8.47 7.98 1sq3D1 GLN 164 HA -0.04 0.37 0.92 -0.75 4.36 4.85 1sq3D1 GLN 164 HB2 -0.03 -0.04 0.06 -0.04 2.15 2.09 1sq3D1 GLN 164 HB3 -0.03 -0.01 0.04 -0.04 2.02 1.98 1sq3D1 GLN 164 HG2 -0.02 0.00 -0.14 -0.04 2.40 2.20 1sq3D1 GLN 164 HG3 -0.03 0.13 -0.57 -0.04 2.39 1.88 1sq3D1 GLN 164 HE21 -0.02 -0.07 -0.01 -0.04 6.97 6.83 1sq3D1 GLN 164 HE22 -0.02 0.03 -0.04 -0.04 7.69 7.62