============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 26 rings ring int. center anis. iso. PHE 2 1.000 -41.452 48.713 11.684 -99.200 -91.000 HIS 5 0.900 -41.584 44.471 2.863 -99.200 -91.000 HIS 13 0.900 -18.894 54.186 -13.288 -99.200 -91.000 PHE 18 1.000 -23.228 55.286 -12.854 -99.200 -91.000 TRP 31 1.040 -35.318 51.702 -17.377 -99.200 -91.000 TRP6 31 1.020 -34.372 53.557 -18.566 -99.200 -91.000 HIS 37 0.900 -38.415 42.786 -0.951 -99.200 -91.000 TRP 53 1.040 -25.605 34.399 -11.754 -99.200 -91.000 TRP6 53 1.020 -27.487 32.987 -12.041 -99.200 -91.000 HIS 64 0.900 -14.659 49.968 -1.969 -99.200 -91.000 PHE 65 1.000 -23.661 50.033 3.339 -99.200 -91.000 HIS 69 0.900 -30.337 56.254 0.596 -99.200 -91.000 TRP 71 1.040 -38.368 55.708 0.387 -99.200 -91.000 TRP6 71 1.020 -39.078 53.940 -1.025 -99.200 -91.000 PHE 79 1.000 -39.412 48.650 0.500 -99.200 -91.000 PHE 82 1.000 -28.680 47.531 5.193 -99.200 -91.000 PHE 84 1.000 -24.088 46.085 -0.027 -99.200 -91.000 HIS 97 0.900 -29.547 33.538 -15.933 -99.200 -91.000 TRP 106 1.040 -24.128 47.544 -19.359 -99.200 -91.000 TRP6 106 1.020 -22.828 47.680 -17.386 -99.200 -91.000 TYR 130 0.840 -20.346 55.489 -8.471 -99.200 -91.000 TYR 136 0.840 -19.058 55.779 4.546 -99.200 -91.000 PHE 144 1.000 -19.520 38.799 16.548 -99.200 -91.000 TRP 146 1.040 -23.189 33.954 7.594 -99.200 -91.000 TRP6 146 1.020 -25.218 35.065 8.078 -99.200 -91.000 PHE 148 1.000 -26.126 29.502 7.751 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3dkuG1 MET 1 HA 0.08 -0.08 0.24 -0.75 4.52 4.00 3dkuG1 MET 1 HB2 0.04 -0.04 0.05 -0.04 2.15 2.16 3dkuG1 MET 1 HB3 0.03 -0.03 0.09 -0.04 2.03 2.07 3dkuG1 MET 1 HG2 0.02 -0.05 -0.05 -0.04 2.63 2.52 3dkuG1 MET 1 HG3 0.02 0.07 -0.30 -0.04 2.56 2.31 3dkuG1 MET 1 HE3 0.04 -0.02 0.02 -0.04 2.10 2.10 3dkuG1 PHE 2 H 0.22 0.08 0.12 -0.55 8.34 8.20 3dkuG1 PHE 2 HA -0.01 0.11 0.72 -0.75 4.62 4.69 3dkuG1 PHE 2 HB2 -0.01 0.02 0.07 -0.04 3.15 3.19 3dkuG1 PHE 2 HB3 0.00 -0.03 0.12 -0.04 3.06 3.11 3dkuG1 PHE 2 HD2 -0.01 0.01 -0.06 -0.04 7.28 7.17 3dkuG1 PHE 2 HE2 -0.03 0.01 -0.06 -0.04 7.38 7.25 3dkuG1 PHE 2 HZ -0.03 -0.04 -0.07 -0.04 7.32 7.13 3dkuG1 LYS 3 H -0.66 0.20 0.03 -0.55 8.42 7.44 3dkuG1 LYS 3 HA -0.35 0.13 0.68 -0.75 4.32 4.03 3dkuG1 LYS 3 HB2 -0.13 -0.03 -0.00 -0.04 1.87 1.67 3dkuG1 LYS 3 HB3 -0.10 0.05 -0.01 -0.04 1.79 1.69 3dkuG1 LYS 3 HG2 -0.05 0.20 -0.01 -0.04 1.46 1.56 3dkuG1 LYS 3 HG3 -0.04 -0.00 -0.47 -0.04 1.46 0.90 3dkuG1 LYS 3 HD2 -0.01 -0.00 -0.03 -0.04 1.69 1.61 3dkuG1 LYS 3 HD3 0.00 -0.03 -0.04 -0.04 1.68 1.57 3dkuG1 LYS 3 HE2 -0.01 0.03 -0.09 -0.04 2.99 2.89 3dkuG1 LYS 3 HE3 -0.01 -0.02 -0.04 -0.04 2.99 2.88 3dkuG1 PRO 4 HA -0.39 0.14 0.56 -0.51 4.44 4.24 3dkuG1 PRO 4 HB2 0.03 0.05 -0.16 -0.04 2.28 2.16 3dkuG1 PRO 4 HB3 -0.05 -0.04 -0.07 -0.04 2.02 1.83 3dkuG1 PRO 4 HG2 0.04 0.02 -0.09 -0.04 2.03 1.97 3dkuG1 PRO 4 HG3 0.07 0.01 -0.05 -0.04 2.03 2.03 3dkuG1 PRO 4 HD2 -0.14 0.11 0.14 -0.04 3.68 3.74 3dkuG1 PRO 4 HD3 -0.49 0.13 0.01 -0.04 3.65 3.27 3dkuG1 HIS 5 H -0.21 0.80 0.42 -0.55 8.41 8.88 3dkuG1 HIS 5 HA 0.07 0.10 0.72 -0.75 4.63 4.76 3dkuG1 HIS 5 HB2 -0.58 0.04 0.15 -0.04 3.26 2.84 3dkuG1 HIS 5 HB3 0.35 -0.06 -0.01 -0.04 3.20 3.44 3dkuG1 HIS 5 HD2 -0.06 0.09 -0.10 -0.04 6.97 6.85 3dkuG1 HIS 5 HE1 -0.05 -0.02 0.00 -0.04 7.75 7.64 3dkuG1 VAL 6 H 0.27 0.20 0.18 -0.55 8.24 8.35 3dkuG1 VAL 6 HA 0.34 0.28 1.20 -0.75 4.13 5.20 3dkuG1 VAL 6 HB 0.17 -0.03 0.20 -0.04 2.12 2.42 3dkuG1 VAL 6 HG13 0.20 -0.00 -0.06 -0.04 0.97 1.06 3dkuG1 VAL 6 HG23 0.21 0.03 -0.12 -0.04 0.95 1.02 3dkuG1 THR 7 H 0.34 0.50 0.18 -0.55 8.28 8.75 3dkuG1 THR 7 HA 0.12 0.22 1.05 -0.75 4.39 5.03 3dkuG1 THR 7 HB -0.02 0.03 -0.03 -0.04 4.32 4.27 3dkuG1 THR 7 HG23 -0.19 -0.02 -0.33 -0.04 1.22 0.63 3dkuG1 VAL 8 H 0.11 0.56 0.28 -0.55 8.24 8.64 3dkuG1 VAL 8 HA 0.39 0.14 0.91 -0.75 4.13 4.82 3dkuG1 VAL 8 HB 0.22 0.05 0.03 -0.04 2.12 2.38 3dkuG1 VAL 8 HG13 0.14 -0.01 -0.10 -0.04 0.97 0.96 3dkuG1 VAL 8 HG23 0.05 0.02 -0.23 -0.04 0.95 0.75 3dkuG1 ALA 9 H 0.33 0.64 0.29 -0.55 8.40 9.11 3dkuG1 ALA 9 HA 0.09 0.30 0.92 -0.75 4.34 4.90 3dkuG1 ALA 9 HB3 0.05 -0.03 -0.13 -0.04 1.41 1.25 3dkuG1 CYS 10 H 0.06 0.44 0.09 -0.55 8.50 8.54 3dkuG1 CYS 10 HA 0.19 0.11 0.97 -0.75 4.58 5.10 3dkuG1 CYS 10 HB2 0.04 0.19 0.05 -0.04 2.97 3.22 3dkuG1 CYS 10 HB3 0.05 -0.04 -0.20 -0.04 2.97 2.74 3dkuG1 VAL 11 H 0.13 0.60 0.27 -0.55 8.24 8.69 3dkuG1 VAL 11 HA 0.04 0.11 0.80 -0.75 4.13 4.33 3dkuG1 VAL 11 HB 0.11 0.08 0.27 -0.04 2.12 2.54 3dkuG1 VAL 11 HG13 -0.11 -0.01 -0.16 -0.04 0.97 0.64 3dkuG1 VAL 11 HG23 0.05 0.01 -0.07 -0.04 0.95 0.90 3dkuG1 VAL 12 H 0.01 0.22 0.22 -0.55 8.24 8.15 3dkuG1 VAL 12 HA 0.06 0.29 0.88 -0.75 4.13 4.61 3dkuG1 VAL 12 HB -0.13 -0.05 0.20 -0.04 2.12 2.09 3dkuG1 VAL 12 HG13 0.13 0.00 -0.16 -0.04 0.97 0.91 3dkuG1 VAL 12 HG23 0.01 0.03 -0.28 -0.04 0.95 0.67 3dkuG1 HIS 13 H 0.09 0.67 0.39 -0.55 8.41 9.02 3dkuG1 HIS 13 HA -0.29 0.37 1.06 -0.75 4.63 5.02 3dkuG1 HIS 13 HB2 -0.64 -0.02 -0.17 -0.04 3.26 2.39 3dkuG1 HIS 13 HB3 -0.14 -0.03 0.05 -0.04 3.20 3.04 3dkuG1 HIS 13 HD2 -0.04 -0.01 -0.22 -0.04 6.97 6.66 3dkuG1 HIS 13 HE1 -0.16 -0.02 -0.12 -0.04 7.75 7.40 3dkuG1 ALA 14 H -0.48 0.64 0.24 -0.55 8.40 8.25 3dkuG1 ALA 14 HA -0.18 0.23 0.69 -0.75 4.34 4.32 3dkuG1 ALA 14 HB3 -0.26 -0.03 -0.31 -0.04 1.41 0.77 3dkuG1 GLU 15 H -0.18 0.24 0.07 -0.55 8.60 8.18 3dkuG1 GLU 15 HA -0.12 0.04 0.34 -0.75 4.29 3.80 3dkuG1 GLU 15 HB2 -0.23 0.08 0.08 -0.04 2.09 1.98 3dkuG1 GLU 15 HB3 -0.14 0.03 0.12 -0.04 1.99 1.96 3dkuG1 GLU 15 HG2 -0.15 0.16 0.05 -0.04 2.34 2.35 3dkuG1 GLU 15 HG3 -0.27 -0.15 -0.35 -0.04 2.34 1.53 3dkuG1 GLY 16 H -0.21 0.06 -0.12 -0.55 8.43 7.62 3dkuG1 GLY 16 HA2 -0.02 -0.00 0.22 -0.51 4.01 3.69 3dkuG1 GLY 16 HA3 -0.01 0.01 0.32 -0.51 4.01 3.82 3dkuG1 LYS 17 H -0.52 0.29 -0.37 -0.55 8.42 7.27 3dkuG1 LYS 17 HA 0.05 0.12 0.70 -0.75 4.32 4.44 3dkuG1 LYS 17 HB2 -0.07 0.20 -0.06 -0.04 1.87 1.89 3dkuG1 LYS 17 HB3 0.34 -0.07 -0.09 -0.04 1.79 1.93 3dkuG1 LYS 17 HG2 0.11 -0.03 -0.24 -0.04 1.46 1.25 3dkuG1 LYS 17 HG3 0.12 -0.14 -0.33 -0.04 1.46 1.06 3dkuG1 LYS 17 HD2 0.02 0.26 -0.11 -0.04 1.69 1.82 3dkuG1 LYS 17 HD3 -0.04 0.10 -0.13 -0.04 1.68 1.58 3dkuG1 LYS 17 HE2 0.02 0.02 -0.07 -0.04 2.99 2.91 3dkuG1 LYS 17 HE3 0.05 -0.14 -0.07 -0.04 2.99 2.79 3dkuG1 PHE 18 H 0.29 0.93 0.40 -0.55 8.34 9.40 3dkuG1 PHE 18 HA -0.00 0.34 1.09 -0.75 4.62 5.29 3dkuG1 PHE 18 HB2 -0.06 0.03 0.03 -0.04 3.15 3.10 3dkuG1 PHE 18 HB3 -0.11 0.02 0.04 -0.04 3.06 2.97 3dkuG1 PHE 18 HD2 -0.07 0.03 -0.13 -0.04 7.28 7.06 3dkuG1 PHE 18 HE2 -0.44 -0.03 -0.14 -0.04 7.38 6.73 3dkuG1 PHE 18 HZ 0.14 0.04 -0.12 -0.04 7.32 7.34 3dkuG1 LEU 19 H -0.22 0.29 0.36 -0.55 8.37 8.25 3dkuG1 LEU 19 HA -1.03 0.21 0.88 -0.75 4.35 3.66 3dkuG1 LEU 19 HB2 -1.94 -0.02 0.05 -0.04 1.64 -0.32 3dkuG1 LEU 19 HB3 -0.55 -0.05 0.20 -0.04 1.64 1.20 3dkuG1 LEU 19 HG -0.54 0.03 -0.20 -0.04 1.64 0.89 3dkuG1 LEU 19 HD13 -1.23 0.00 -0.06 -0.04 0.93 -0.39 3dkuG1 LEU 19 HD23 -0.33 -0.01 -0.06 -0.04 0.89 0.45 3dkuG1 VAL 20 H -0.56 0.45 0.40 -0.55 8.24 7.99 3dkuG1 VAL 20 HA -0.24 0.23 1.07 -0.75 4.13 4.44 3dkuG1 VAL 20 HB -0.51 0.05 0.05 -0.04 2.12 1.66 3dkuG1 VAL 20 HG13 -0.44 -0.02 -0.15 -0.04 0.97 0.32 3dkuG1 VAL 20 HG23 -0.16 -0.03 -0.33 -0.04 0.95 0.39 3dkuG1 VAL 21 H -0.14 0.55 0.29 -0.55 8.24 8.40 3dkuG1 VAL 21 HA -0.20 0.31 1.39 -0.75 4.13 4.88 3dkuG1 VAL 21 HB -0.07 0.04 0.18 -0.04 2.12 2.23 3dkuG1 VAL 21 HG13 -0.14 0.01 -0.07 -0.04 0.97 0.72 3dkuG1 VAL 21 HG23 -0.04 -0.01 -0.10 -0.04 0.95 0.76 3dkuG1 GLU 22 H -0.03 0.56 0.37 -0.55 8.60 8.95 3dkuG1 GLU 22 HA 0.32 0.35 1.02 -0.75 4.29 5.23 3dkuG1 GLU 22 HB2 0.23 -0.01 -0.12 -0.04 2.09 2.16 3dkuG1 GLU 22 HB3 0.10 -0.14 0.10 -0.04 1.99 2.01 3dkuG1 GLU 22 HG2 0.15 0.01 -0.22 -0.04 2.34 2.24 3dkuG1 GLU 22 HG3 0.37 0.04 -0.18 -0.04 2.34 2.53 3dkuG1 GLU 23 H 0.12 0.75 0.41 -0.55 8.60 9.33 3dkuG1 GLU 23 HA 0.04 0.32 0.98 -0.75 4.29 4.89 3dkuG1 GLU 23 HB2 0.05 -0.02 0.07 -0.04 2.09 2.16 3dkuG1 GLU 23 HB3 0.04 -0.01 -0.02 -0.04 1.99 1.96 3dkuG1 GLU 23 HG2 0.03 0.29 -0.02 -0.04 2.34 2.60 3dkuG1 GLU 23 HG3 0.03 -0.06 -0.15 -0.04 2.34 2.13 3dkuG1 THR 24 H 0.03 0.26 0.16 -0.55 8.28 8.18 3dkuG1 THR 24 HA 0.02 0.39 1.09 -0.75 4.39 5.13 3dkuG1 THR 24 HB 0.02 -0.03 0.09 -0.04 4.32 4.36 3dkuG1 THR 24 HG23 0.01 0.01 -0.51 -0.04 1.22 0.69 3dkuG1 ILE 25 H 0.02 0.33 0.11 -0.55 8.25 8.15 3dkuG1 ILE 25 HA 0.03 0.18 0.96 -0.75 4.18 4.60 3dkuG1 ILE 25 HB 0.05 -0.03 0.06 -0.04 1.89 1.93 3dkuG1 ILE 25 HG12 0.03 0.04 -0.01 -0.04 1.49 1.51 3dkuG1 ILE 25 HG13 0.02 -0.08 -0.23 -0.04 1.21 0.88 3dkuG1 ILE 25 HG23 0.05 0.01 -0.08 -0.04 0.93 0.88 3dkuG1 ILE 25 HD13 0.05 -0.00 -0.07 -0.04 0.88 0.82 3dkuG1 ASN 26 H 0.03 0.13 0.11 -0.55 8.53 8.25 3dkuG1 ASN 26 HA 0.02 0.05 0.33 -0.75 4.76 4.40 3dkuG1 ASN 26 HB2 0.01 -0.16 0.45 -0.04 2.88 3.14 3dkuG1 ASN 26 HB3 0.01 0.04 0.20 -0.04 2.79 2.99 3dkuG1 ASN 26 HD21 0.02 0.01 -0.06 -0.04 7.03 6.97 3dkuG1 ASN 26 HD22 0.01 0.02 -0.02 -0.04 7.74 7.71 3dkuG1 GLY 27 H 0.01 0.13 0.22 -0.55 8.43 8.24 3dkuG1 GLY 27 HA2 0.01 0.18 0.52 -0.51 4.01 4.21 3dkuG1 GLY 27 HA3 0.00 -0.03 0.27 -0.51 4.01 3.74 3dkuG1 LYS 28 H 0.00 0.64 -0.14 -0.55 8.42 8.37 3dkuG1 LYS 28 HA -0.02 0.08 0.64 -0.75 4.32 4.27 3dkuG1 LYS 28 HB2 -0.01 -0.11 0.07 -0.04 1.87 1.78 3dkuG1 LYS 28 HB3 -0.01 0.04 0.08 -0.04 1.79 1.87 3dkuG1 LYS 28 HG2 -0.05 0.07 -0.16 -0.04 1.46 1.28 3dkuG1 LYS 28 HG3 -0.04 -0.02 0.04 -0.04 1.46 1.40 3dkuG1 LYS 28 HD2 -0.02 -0.05 -0.01 -0.04 1.69 1.57 3dkuG1 LYS 28 HD3 -0.02 -0.01 -0.03 -0.04 1.68 1.58 3dkuG1 LYS 28 HE2 -0.05 0.07 -0.01 -0.04 2.99 2.95 3dkuG1 LYS 28 HE3 -0.05 -0.01 0.01 -0.04 2.99 2.90 3dkuG1 ALA 29 H -0.05 0.14 0.18 -0.55 8.40 8.12 3dkuG1 ALA 29 HA -0.01 0.23 0.92 -0.75 4.34 4.72 3dkuG1 ALA 29 HB3 -0.03 -0.01 0.06 -0.04 1.41 1.39 3dkuG1 LEU 30 H 0.01 0.91 0.47 -0.55 8.37 9.22 3dkuG1 LEU 30 HA -0.19 0.42 1.17 -0.75 4.35 5.00 3dkuG1 LEU 30 HB2 0.02 -0.07 0.00 -0.04 1.64 1.55 3dkuG1 LEU 30 HB3 -0.01 -0.03 -0.26 -0.04 1.64 1.30 3dkuG1 LEU 30 HG -0.01 0.02 -0.20 -0.04 1.64 1.40 3dkuG1 LEU 30 HD13 -0.08 0.02 -0.39 -0.04 0.93 0.44 3dkuG1 LEU 30 HD23 0.00 0.00 -0.19 -0.04 0.89 0.66 3dkuG1 TRP 31 H -0.03 0.53 0.36 -0.55 7.97 8.29 3dkuG1 TRP 31 HA -0.05 0.51 1.13 -0.75 4.62 5.45 3dkuG1 TRP 31 HB2 -0.05 -0.10 0.03 -0.04 3.23 3.06 3dkuG1 TRP 31 HB3 -0.06 0.01 -0.02 -0.04 3.23 3.11 3dkuG1 TRP 31 HD1 -0.04 0.07 -0.36 -0.04 7.22 6.86 3dkuG1 TRP 31 HE1 -0.03 -0.01 -0.18 -0.04 10.20 9.94 3dkuG1 TRP 31 HE3 -0.04 -0.02 -0.13 -0.04 7.59 7.35 3dkuG1 TRP 31 HZ2 -0.02 0.01 -0.10 -0.04 7.44 7.29 3dkuG1 TRP 31 HZ3 -0.02 0.02 -0.16 -0.04 7.13 6.93 3dkuG1 TRP 31 HH2 -0.01 -0.01 -0.08 -0.04 7.19 7.05 3dkuG1 ASN 32 H 0.08 0.58 0.40 -0.55 8.53 9.05 3dkuG1 ASN 32 HA 0.01 -0.06 0.73 -0.75 4.76 4.68 3dkuG1 ASN 32 HB2 0.03 -0.02 -0.22 -0.04 2.88 2.62 3dkuG1 ASN 32 HB3 -0.00 0.09 -0.03 -0.04 2.79 2.81 3dkuG1 ASN 32 HD21 -0.06 -0.10 -0.08 -0.04 7.03 6.76 3dkuG1 ASN 32 HD22 -0.02 0.03 -0.05 -0.04 7.74 7.67 3dkuG1 GLN 33 H -0.05 0.00 0.11 -0.55 8.47 7.99 3dkuG1 GLN 33 HA -0.08 0.26 0.80 -0.75 4.36 4.58 3dkuG1 GLN 33 HB2 -0.03 -0.15 0.00 -0.04 2.15 1.93 3dkuG1 GLN 33 HB3 -0.02 0.30 0.03 -0.04 2.02 2.29 3dkuG1 GLN 33 HG2 -0.02 -0.04 -0.14 -0.04 2.40 2.16 3dkuG1 GLN 33 HG3 -0.05 0.08 0.09 -0.04 2.39 2.47 3dkuG1 GLN 33 HE21 -0.09 0.12 0.03 -0.04 6.97 6.99 3dkuG1 GLN 33 HE22 -0.10 0.02 -0.06 -0.04 7.69 7.51 3dkuG1 PRO 34 HA -0.05 0.05 0.52 -0.51 4.44 4.45 3dkuG1 PRO 34 HB2 -0.03 -0.05 0.08 -0.04 2.28 2.24 3dkuG1 PRO 34 HB3 -0.05 0.12 -0.02 -0.04 2.02 2.03 3dkuG1 PRO 34 HG2 -0.14 -0.01 0.01 -0.04 2.03 1.85 3dkuG1 PRO 34 HG3 -0.15 0.05 -0.06 -0.04 2.03 1.83 3dkuG1 PRO 34 HD2 -0.09 0.26 0.34 -0.04 3.68 4.15 3dkuG1 PRO 34 HD3 -0.16 0.19 0.15 -0.04 3.65 3.79 3dkuG1 ALA 35 H -0.01 0.23 0.23 -0.55 8.40 8.31 3dkuG1 ALA 35 HA 0.03 0.18 0.69 -0.75 4.34 4.49 3dkuG1 ALA 35 HB3 -0.01 -0.05 -0.03 -0.04 1.41 1.28 3dkuG1 GLY 36 H 0.02 0.45 0.31 -0.55 8.43 8.67 3dkuG1 GLY 36 HA2 -0.03 -0.02 0.18 -0.51 4.01 3.63 3dkuG1 GLY 36 HA3 0.06 0.16 0.69 -0.51 4.01 4.41 3dkuG1 HIS 37 H 0.24 0.11 0.14 -0.55 8.41 8.35 3dkuG1 HIS 37 HA 0.12 0.06 0.33 -0.75 4.63 4.38 3dkuG1 HIS 37 HB2 0.03 -0.00 0.09 -0.04 3.26 3.34 3dkuG1 HIS 37 HB3 0.03 0.11 0.13 -0.04 3.20 3.43 3dkuG1 HIS 37 HD2 0.06 0.00 0.06 -0.04 6.97 7.05 3dkuG1 HIS 37 HE1 0.28 -0.00 -0.06 -0.04 7.75 7.92 3dkuG1 LEU 38 H 0.17 0.64 0.41 -0.55 8.37 9.04 3dkuG1 LEU 38 HA 0.07 0.03 0.64 -0.75 4.35 4.33 3dkuG1 LEU 38 HB2 0.07 -0.02 0.05 -0.04 1.64 1.70 3dkuG1 LEU 38 HB3 0.10 -0.00 0.17 -0.04 1.64 1.87 3dkuG1 LEU 38 HG 0.06 0.17 -0.20 -0.04 1.64 1.63 3dkuG1 LEU 38 HD13 -0.02 -0.00 -0.09 -0.04 0.93 0.78 3dkuG1 LEU 38 HD23 0.04 -0.02 -0.05 -0.04 0.89 0.82 3dkuG1 GLU 39 H 0.05 0.11 0.12 -0.55 8.60 8.34 3dkuG1 GLU 39 HA 0.05 0.24 1.07 -0.75 4.29 4.90 3dkuG1 GLU 39 HB2 0.04 -0.02 0.02 -0.04 2.09 2.09 3dkuG1 GLU 39 HB3 0.03 0.03 0.06 -0.04 1.99 2.07 3dkuG1 GLU 39 HG2 0.02 -0.05 0.01 -0.04 2.34 2.28 3dkuG1 GLU 39 HG3 0.05 0.09 -0.26 -0.04 2.34 2.17 3dkuG1 ALA 40 H 0.03 0.09 0.12 -0.55 8.40 8.10 3dkuG1 ALA 40 HA 0.08 0.05 0.41 -0.75 4.34 4.13 3dkuG1 ALA 40 HB3 0.02 0.01 0.09 -0.04 1.41 1.49 3dkuG1 ASP 41 H 0.12 0.10 0.14 -0.55 8.40 8.21 3dkuG1 ASP 41 HA 0.31 -0.01 0.32 -0.75 4.63 4.49 3dkuG1 ASP 41 HB2 -0.21 0.08 -0.16 -0.04 2.71 2.38 3dkuG1 ASP 41 HB3 -0.81 -0.01 0.17 -0.04 2.70 2.00 3dkuG1 GLU 42 H 0.34 0.28 -0.32 -0.55 8.60 8.36 3dkuG1 GLU 42 HA 0.27 0.02 0.78 -0.75 4.29 4.61 3dkuG1 GLU 42 HB2 0.05 0.02 -0.04 -0.04 2.09 2.09 3dkuG1 GLU 42 HB3 0.08 0.22 -0.20 -0.04 1.99 2.05 3dkuG1 GLU 42 HG2 -0.00 -0.01 -0.30 -0.04 2.34 1.99 3dkuG1 GLU 42 HG3 -0.03 -0.11 -0.17 -0.04 2.34 1.99 3dkuG1 THR 43 H -0.19 0.11 0.12 -0.55 8.28 7.78 3dkuG1 THR 43 HA -0.63 0.16 0.53 -0.75 4.39 3.70 3dkuG1 THR 43 HB -0.54 0.07 0.16 -0.04 4.32 3.98 3dkuG1 THR 43 HG23 -0.31 -0.31 0.01 -0.04 1.22 0.56 3dkuG1 LEU 44 H -0.28 0.25 0.16 -0.55 8.37 7.95 3dkuG1 LEU 44 HA -0.15 0.14 0.45 -0.75 4.35 4.04 3dkuG1 LEU 44 HB2 -0.17 0.02 0.11 -0.04 1.64 1.55 3dkuG1 LEU 44 HB3 -0.03 0.04 -0.00 -0.04 1.64 1.61 3dkuG1 LEU 44 HG -0.29 -0.01 0.08 -0.04 1.64 1.38 3dkuG1 LEU 44 HD13 -0.85 0.05 0.02 -0.04 0.93 0.11 3dkuG1 LEU 44 HD23 -0.31 0.01 -0.01 -0.04 0.89 0.54 3dkuG1 VAL 45 H -0.25 0.07 -0.17 -0.55 8.24 7.35 3dkuG1 VAL 45 HA -0.58 0.15 0.54 -0.75 4.13 3.48 3dkuG1 VAL 45 HB -0.20 -0.06 0.07 -0.04 2.12 1.89 3dkuG1 VAL 45 HG13 -0.16 0.03 -0.10 -0.04 0.97 0.70 3dkuG1 VAL 45 HG23 -0.10 0.02 -0.04 -0.04 0.95 0.79 3dkuG1 GLU 46 H -0.22 -0.01 -0.23 -0.55 8.60 7.59 3dkuG1 GLU 46 HA -0.12 0.07 0.40 -0.75 4.29 3.89 3dkuG1 GLU 46 HB2 -0.14 -0.01 0.16 -0.04 2.09 2.07 3dkuG1 GLU 46 HB3 -0.07 0.08 0.03 -0.04 1.99 1.99 3dkuG1 GLU 46 HG2 -0.08 0.05 0.02 -0.04 2.34 2.29 3dkuG1 GLU 46 HG3 -0.16 -0.09 0.02 -0.04 2.34 2.07 3dkuG1 ALA 47 H -0.15 0.43 -0.39 -0.55 8.40 7.74 3dkuG1 ALA 47 HA -0.03 0.04 0.37 -0.75 4.34 3.97 3dkuG1 ALA 47 HB3 -0.03 0.05 0.03 -0.04 1.41 1.41 3dkuG1 ALA 48 H -0.24 0.33 -0.33 -0.55 8.40 7.62 3dkuG1 ALA 48 HA -0.06 0.07 0.20 -0.75 4.34 3.79 3dkuG1 ALA 48 HB3 -0.39 0.02 0.04 -0.04 1.41 1.04 3dkuG1 ALA 49 H -0.13 0.46 -0.10 -0.55 8.40 8.08 3dkuG1 ALA 49 HA -0.00 0.11 0.36 -0.75 4.34 4.05 3dkuG1 ALA 49 HB3 -0.05 -0.02 0.11 -0.04 1.41 1.41 3dkuG1 ARG 50 H -0.03 0.57 -0.26 -0.55 8.46 8.19 3dkuG1 ARG 50 HA 0.05 -0.01 0.39 -0.75 4.34 4.01 3dkuG1 ARG 50 HB2 -0.02 0.01 0.09 -0.04 1.90 1.94 3dkuG1 ARG 50 HB3 0.01 0.05 0.13 -0.04 1.80 1.94 3dkuG1 ARG 50 HG2 0.07 0.01 -0.23 -0.04 1.67 1.48 3dkuG1 ARG 50 HG3 0.00 -0.04 0.01 -0.04 1.67 1.60 3dkuG1 ARG 50 HD2 0.03 -0.02 -0.06 -0.04 3.22 3.13 3dkuG1 ARG 50 HD3 -0.00 -0.03 -0.05 -0.04 3.22 3.09 3dkuG1 GLU 51 H 0.03 0.68 -0.14 -0.55 8.60 8.63 3dkuG1 GLU 51 HA 0.09 0.01 0.38 -0.75 4.29 4.01 3dkuG1 GLU 51 HB2 0.03 0.11 -0.06 -0.04 2.09 2.14 3dkuG1 GLU 51 HB3 0.04 -0.04 -0.32 -0.04 1.99 1.62 3dkuG1 GLU 51 HG2 0.04 0.12 -0.06 -0.04 2.34 2.41 3dkuG1 GLU 51 HG3 0.05 -0.06 -0.26 -0.04 2.34 2.03 3dkuG1 LEU 52 H 0.06 0.53 -0.30 -0.55 8.37 8.12 3dkuG1 LEU 52 HA 0.02 -0.02 0.29 -0.75 4.35 3.88 3dkuG1 LEU 52 HB2 0.03 0.01 -0.02 -0.04 1.64 1.62 3dkuG1 LEU 52 HB3 0.08 0.14 0.10 -0.04 1.64 1.92 3dkuG1 LEU 52 HG 0.04 0.02 -0.26 -0.04 1.64 1.39 3dkuG1 LEU 52 HD13 -0.02 -0.03 -0.08 -0.04 0.93 0.76 3dkuG1 LEU 52 HD23 0.06 -0.03 -0.22 -0.04 0.89 0.66 3dkuG1 TRP 53 H 0.26 0.48 -0.13 -0.55 7.97 8.04 3dkuG1 TRP 53 HA 0.04 0.07 0.32 -0.75 4.62 4.30 3dkuG1 TRP 53 HB2 0.02 0.01 0.13 -0.04 3.23 3.35 3dkuG1 TRP 53 HB3 0.02 0.04 0.16 -0.04 3.23 3.41 3dkuG1 TRP 53 HD1 0.04 -0.04 -0.22 -0.04 7.22 6.97 3dkuG1 TRP 53 HE1 0.05 -0.05 -0.03 -0.04 10.20 10.13 3dkuG1 TRP 53 HE3 0.05 0.08 -0.25 -0.04 7.59 7.43 3dkuG1 TRP 53 HZ2 -0.12 -0.05 -0.02 -0.04 7.44 7.21 3dkuG1 TRP 53 HZ3 -0.05 0.02 -0.00 -0.04 7.13 7.05 3dkuG1 TRP 53 HH2 -0.38 -0.05 -0.01 -0.04 7.19 6.71 3dkuG1 GLU 54 H 0.36 0.67 -0.02 -0.55 8.60 9.06 3dkuG1 GLU 54 HA 0.31 0.02 0.30 -0.75 4.29 4.16 3dkuG1 GLU 54 HB2 0.15 0.04 0.11 -0.04 2.09 2.35 3dkuG1 GLU 54 HB3 0.13 -0.07 -0.04 -0.04 1.99 1.97 3dkuG1 GLU 54 HG2 0.30 -0.01 0.06 -0.04 2.34 2.65 3dkuG1 GLU 54 HG3 0.33 0.06 0.07 -0.04 2.34 2.76 3dkuG1 GLU 55 H 0.00 0.28 -0.71 -0.55 8.60 7.62 3dkuG1 GLU 55 HA -0.06 0.14 0.81 -0.75 4.29 4.43 3dkuG1 GLU 55 HB2 -0.04 0.01 0.01 -0.04 2.09 2.02 3dkuG1 GLU 55 HB3 -0.05 -0.14 0.10 -0.04 1.99 1.86 3dkuG1 GLU 55 HG2 0.03 -0.07 -0.29 -0.04 2.34 1.97 3dkuG1 GLU 55 HG3 0.03 0.49 0.04 -0.04 2.34 2.86 3dkuG1 THR 56 H -0.18 0.26 0.05 -0.55 8.28 7.86 3dkuG1 THR 56 HA -0.19 0.08 0.82 -0.75 4.39 4.36 3dkuG1 THR 56 HB -0.15 -0.09 0.04 -0.04 4.32 4.08 3dkuG1 THR 56 HG23 -0.14 0.02 -0.20 -0.04 1.22 0.86 3dkuG1 GLY 57 H -0.36 0.41 0.24 -0.55 8.43 8.17 3dkuG1 GLY 57 HA2 -0.87 0.10 0.38 -0.51 4.01 3.12 3dkuG1 GLY 57 HA3 -0.41 0.06 0.66 -0.51 4.01 3.81 3dkuG1 ILE 58 H -0.09 0.07 -0.55 -0.55 8.25 7.13 3dkuG1 ILE 58 HA 0.05 0.03 0.34 -0.75 4.18 3.85 3dkuG1 ILE 58 HB 0.04 -0.01 -0.14 -0.04 1.89 1.74 3dkuG1 ILE 58 HG12 0.01 0.01 -0.09 -0.04 1.49 1.38 3dkuG1 ILE 58 HG13 0.13 -0.06 -0.09 -0.04 1.21 1.16 3dkuG1 ILE 58 HG23 0.10 -0.02 -0.30 -0.04 0.93 0.66 3dkuG1 ILE 58 HD13 0.12 0.02 -0.08 -0.04 0.88 0.90 3dkuG1 SER 59 H 0.13 0.15 0.09 -0.55 8.46 8.28 3dkuG1 SER 59 HA 0.28 0.17 0.82 -0.75 4.49 5.01 3dkuG1 SER 59 HB2 0.35 0.07 0.01 -0.04 3.95 4.34 3dkuG1 SER 59 HB3 0.19 -0.01 0.16 -0.04 3.93 4.23 3dkuG1 ALA 60 H 0.10 0.34 0.08 -0.55 8.40 8.37 3dkuG1 ALA 60 HA 0.05 0.11 0.81 -0.75 4.34 4.55 3dkuG1 ALA 60 HB3 0.06 0.02 -0.30 -0.04 1.41 1.15 3dkuG1 GLN 61 H 0.02 0.17 0.09 -0.55 8.47 8.21 3dkuG1 GLN 61 HA -0.03 0.23 0.88 -0.75 4.36 4.68 3dkuG1 GLN 61 HB2 -0.01 -0.02 0.05 -0.04 2.15 2.13 3dkuG1 GLN 61 HB3 -0.03 0.10 -0.04 -0.04 2.02 2.01 3dkuG1 GLN 61 HG2 -0.01 -0.06 -0.36 -0.04 2.40 1.93 3dkuG1 GLN 61 HG3 -0.01 -0.03 -0.08 -0.04 2.39 2.23 3dkuG1 GLN 61 HE21 -0.07 -0.06 -0.10 -0.04 6.97 6.69 3dkuG1 GLN 61 HE22 -0.04 0.03 -0.06 -0.04 7.69 7.58 3dkuG1 PRO 62 HA 0.09 0.09 0.44 -0.51 4.44 4.54 3dkuG1 PRO 62 HB2 -0.02 -0.05 -0.00 -0.04 2.28 2.18 3dkuG1 PRO 62 HB3 0.16 0.05 0.06 -0.04 2.02 2.25 3dkuG1 PRO 62 HG2 -0.51 -0.02 0.14 -0.04 2.03 1.60 3dkuG1 PRO 62 HG3 -0.25 0.06 0.01 -0.04 2.03 1.81 3dkuG1 PRO 62 HD2 -0.12 0.03 0.18 -0.04 3.68 3.72 3dkuG1 PRO 62 HD3 -0.10 0.20 0.20 -0.04 3.65 3.92 3dkuG1 GLN 63 H 0.09 0.45 0.46 -0.55 8.47 8.92 3dkuG1 GLN 63 HA -0.11 0.15 0.94 -0.75 4.36 4.59 3dkuG1 GLN 63 HB2 -0.01 -0.02 0.20 -0.04 2.15 2.28 3dkuG1 GLN 63 HB3 -0.29 -0.03 0.10 -0.04 2.02 1.76 3dkuG1 GLN 63 HG2 -0.02 -0.02 0.06 -0.04 2.40 2.38 3dkuG1 GLN 63 HG3 0.01 0.23 0.03 -0.04 2.39 2.62 3dkuG1 GLN 63 HE21 0.07 0.27 0.19 -0.04 6.97 7.46 3dkuG1 GLN 63 HE22 0.04 0.00 0.08 -0.04 7.69 7.77 3dkuG1 HIS 64 H 0.15 0.26 0.33 -0.55 8.41 8.62 3dkuG1 HIS 64 HA 0.17 0.11 0.87 -0.75 4.63 5.02 3dkuG1 HIS 64 HB2 0.10 -0.05 0.02 -0.04 3.26 3.29 3dkuG1 HIS 64 HB3 0.07 0.15 0.09 -0.04 3.20 3.48 3dkuG1 HIS 64 HD2 0.07 -0.05 -0.04 -0.04 6.97 6.91 3dkuG1 HIS 64 HE1 0.04 -0.01 -0.05 -0.04 7.75 7.68 3dkuG1 PHE 65 H 0.38 0.62 0.17 -0.55 8.34 8.96 3dkuG1 PHE 65 HA -0.14 0.16 0.97 -0.75 4.62 4.85 3dkuG1 PHE 65 HB2 0.06 -0.06 -0.11 -0.04 3.15 3.00 3dkuG1 PHE 65 HB3 0.12 0.01 -0.08 -0.04 3.06 3.06 3dkuG1 PHE 65 HD2 -0.55 0.02 -0.12 -0.04 7.28 6.59 3dkuG1 PHE 65 HE2 -0.19 -0.07 -0.18 -0.04 7.38 6.91 3dkuG1 PHE 65 HZ -0.09 -0.04 -0.28 -0.04 7.32 6.87 3dkuG1 ILE 66 H -0.40 0.71 0.25 -0.55 8.25 8.27 3dkuG1 ILE 66 HA -0.16 0.21 0.96 -0.75 4.18 4.43 3dkuG1 ILE 66 HB -0.16 -0.04 -0.02 -0.04 1.89 1.63 3dkuG1 ILE 66 HG12 0.03 0.09 -0.19 -0.04 1.49 1.39 3dkuG1 ILE 66 HG13 0.04 -0.11 -0.40 -0.04 1.21 0.69 3dkuG1 ILE 66 HG23 -0.08 0.04 -0.22 -0.04 0.93 0.62 3dkuG1 ILE 66 HD13 0.17 -0.02 -0.14 -0.04 0.88 0.85 3dkuG1 ARG 67 H -1.22 0.36 0.23 -0.55 8.46 7.28 3dkuG1 ARG 67 HA -0.50 0.08 0.55 -0.75 4.34 3.72 3dkuG1 ARG 67 HB2 -0.28 -0.06 -0.65 -0.04 1.90 0.87 3dkuG1 ARG 67 HB3 -0.47 -0.03 -0.36 -0.04 1.80 0.90 3dkuG1 ARG 67 HG2 -0.28 -0.02 0.06 -0.04 1.67 1.39 3dkuG1 ARG 67 HG3 -0.16 0.10 -0.07 -0.04 1.67 1.50 3dkuG1 ARG 67 HD2 -0.22 -0.00 -0.08 -0.04 3.22 2.87 3dkuG1 ARG 67 HD3 -0.46 -0.07 -0.20 -0.04 3.22 2.45 3dkuG1 MET 68 H -0.29 0.22 0.14 -0.55 8.47 8.00 3dkuG1 MET 68 HA -0.27 0.23 0.90 -0.75 4.52 4.63 3dkuG1 MET 68 HB2 -0.23 -0.02 -0.01 -0.04 2.15 1.84 3dkuG1 MET 68 HB3 -0.24 -0.01 0.05 -0.04 2.03 1.80 3dkuG1 MET 68 HG2 -0.49 0.08 -0.29 -0.04 2.63 1.89 3dkuG1 MET 68 HG3 -2.25 -0.01 -0.25 -0.04 2.56 0.01 3dkuG1 MET 68 HE3 -0.08 -0.01 -0.25 -0.04 2.10 1.73 3dkuG1 HIS 69 H -0.04 0.54 0.20 -0.55 8.41 8.57 3dkuG1 HIS 69 HA -0.05 0.18 1.00 -0.75 4.63 5.01 3dkuG1 HIS 69 HB2 -0.08 -0.05 0.08 -0.04 3.26 3.18 3dkuG1 HIS 69 HB3 -0.01 0.08 -0.10 -0.04 3.20 3.12 3dkuG1 HIS 69 HD2 -0.05 0.04 -0.02 -0.04 6.97 6.90 3dkuG1 HIS 69 HE1 -0.11 0.01 -0.19 -0.04 7.75 7.41 3dkuG1 GLN 70 H 0.08 0.17 0.12 -0.55 8.47 8.29 3dkuG1 GLN 70 HA 0.19 0.26 0.97 -0.75 4.36 5.02 3dkuG1 GLN 70 HB2 0.07 -0.01 0.09 -0.04 2.15 2.26 3dkuG1 GLN 70 HB3 0.10 -0.02 0.10 -0.04 2.02 2.16 3dkuG1 GLN 70 HG2 0.13 -0.02 -0.11 -0.04 2.40 2.36 3dkuG1 GLN 70 HG3 0.14 0.06 0.07 -0.04 2.39 2.62 3dkuG1 GLN 70 HE21 0.06 0.00 -0.04 -0.04 6.97 6.94 3dkuG1 GLN 70 HE22 0.09 -0.00 -0.07 -0.04 7.69 7.67 3dkuG1 TRP 71 H 0.30 0.45 0.27 -0.55 7.97 8.44 3dkuG1 TRP 71 HA 0.08 0.07 0.72 -0.75 4.62 4.74 3dkuG1 TRP 71 HB2 0.08 0.07 -0.51 -0.04 3.23 2.82 3dkuG1 TRP 71 HB3 0.13 0.01 -0.19 -0.04 3.23 3.14 3dkuG1 TRP 71 HD1 0.03 0.03 0.02 -0.04 7.22 7.27 3dkuG1 TRP 71 HE1 0.02 0.01 -0.04 -0.04 10.20 10.15 3dkuG1 TRP 71 HE3 0.10 -0.00 -0.19 -0.04 7.59 7.45 3dkuG1 TRP 71 HZ2 0.02 0.02 0.00 -0.04 7.44 7.44 3dkuG1 TRP 71 HZ3 -0.42 0.01 -0.12 -0.04 7.13 6.56 3dkuG1 TRP 71 HH2 0.01 0.05 -0.01 -0.04 7.19 7.19 3dkuG1 ILE 72 H -0.46 0.20 0.12 -0.55 8.25 7.55 3dkuG1 ILE 72 HA -0.41 0.29 1.07 -0.75 4.18 4.38 3dkuG1 ILE 72 HB -0.19 -0.03 0.06 -0.04 1.89 1.68 3dkuG1 ILE 72 HG12 -0.10 0.03 -0.13 -0.04 1.49 1.26 3dkuG1 ILE 72 HG13 -0.07 -0.09 -0.48 -0.04 1.21 0.54 3dkuG1 ILE 72 HG23 -0.19 0.03 -0.30 -0.04 0.93 0.42 3dkuG1 ILE 72 HD13 -0.05 0.00 -0.08 -0.04 0.88 0.71 3dkuG1 ALA 73 H -0.52 0.88 0.21 -0.55 8.40 8.42 3dkuG1 ALA 73 HA -0.95 0.11 0.41 -0.75 4.34 3.15 3dkuG1 ALA 73 HB3 -0.06 -0.04 0.09 -0.04 1.41 1.37 3dkuG1 PRO 74 HA -0.03 0.11 0.48 -0.51 4.44 4.49 3dkuG1 PRO 74 HB2 0.04 -0.00 0.06 -0.04 2.28 2.34 3dkuG1 PRO 74 HB3 0.03 0.06 0.10 -0.04 2.02 2.17 3dkuG1 PRO 74 HG2 0.12 0.08 0.11 -0.04 2.03 2.29 3dkuG1 PRO 74 HG3 0.10 0.06 0.13 -0.04 2.03 2.28 3dkuG1 PRO 74 HD2 0.10 0.09 0.23 -0.04 3.68 4.06 3dkuG1 PRO 74 HD3 0.13 0.15 0.22 -0.04 3.65 4.10 3dkuG1 ASP 75 H -0.02 0.05 -0.37 -0.55 8.40 7.52 3dkuG1 ASP 75 HA -0.02 0.19 0.61 -0.75 4.63 4.66 3dkuG1 ASP 75 HB2 0.00 0.05 0.17 -0.04 2.71 2.88 3dkuG1 ASP 75 HB3 0.02 0.02 0.04 -0.04 2.70 2.73 3dkuG1 LYS 76 H -0.10 0.57 -0.57 -0.55 8.42 7.77 3dkuG1 LYS 76 HA -0.12 0.06 0.19 -0.75 4.32 3.70 3dkuG1 LYS 76 HB2 -0.05 0.01 -0.54 -0.04 1.87 1.25 3dkuG1 LYS 76 HB3 -0.06 -0.00 0.13 -0.04 1.79 1.81 3dkuG1 LYS 76 HG2 -0.04 -0.02 -0.04 -0.04 1.46 1.32 3dkuG1 LYS 76 HG3 -0.06 -0.03 0.02 -0.04 1.46 1.35 3dkuG1 LYS 76 HD2 -0.05 -0.04 -0.01 -0.04 1.69 1.54 3dkuG1 LYS 76 HD3 -0.08 0.06 -0.01 -0.04 1.68 1.60 3dkuG1 LYS 76 HE2 -0.04 -0.07 -0.07 -0.04 2.99 2.77 3dkuG1 LYS 76 HE3 -0.03 -0.06 -0.01 -0.04 2.99 2.85 3dkuG1 THR 77 H -0.15 -0.07 -0.43 -0.55 8.28 7.08 3dkuG1 THR 77 HA -0.27 0.26 0.73 -0.75 4.39 4.36 3dkuG1 THR 77 HB -0.33 -0.09 -0.01 -0.04 4.32 3.86 3dkuG1 THR 77 HG23 -0.39 0.03 0.01 -0.04 1.22 0.83 3dkuG1 PRO 78 HA -0.12 0.16 0.80 -0.51 4.44 4.78 3dkuG1 PRO 78 HB2 0.12 -0.01 0.02 -0.04 2.28 2.37 3dkuG1 PRO 78 HB3 0.09 0.04 0.06 -0.04 2.02 2.18 3dkuG1 PRO 78 HG2 -0.21 -0.00 0.15 -0.04 2.03 1.92 3dkuG1 PRO 78 HG3 0.12 0.09 0.11 -0.04 2.03 2.30 3dkuG1 PRO 78 HD2 -0.51 0.05 0.29 -0.04 3.68 3.47 3dkuG1 PRO 78 HD3 -0.21 0.36 0.41 -0.04 3.65 4.17 3dkuG1 PHE 79 H 0.16 0.73 0.45 -0.55 8.34 9.12 3dkuG1 PHE 79 HA 0.19 0.25 1.01 -0.75 4.62 5.31 3dkuG1 PHE 79 HB2 0.43 0.05 0.04 -0.04 3.15 3.63 3dkuG1 PHE 79 HB3 0.37 -0.05 -0.19 -0.04 3.06 3.15 3dkuG1 PHE 79 HD2 0.08 0.03 -0.16 -0.04 7.28 7.18 3dkuG1 PHE 79 HE2 0.20 -0.03 -0.11 -0.04 7.38 7.40 3dkuG1 PHE 79 HZ 0.33 0.01 -0.08 -0.04 7.32 7.54 3dkuG1 LEU 80 H 0.35 0.90 0.37 -0.55 8.37 9.44 3dkuG1 LEU 80 HA 0.19 0.21 0.89 -0.75 4.35 4.89 3dkuG1 LEU 80 HB2 0.29 0.06 0.18 -0.04 1.64 2.13 3dkuG1 LEU 80 HB3 0.33 -0.02 0.02 -0.04 1.64 1.92 3dkuG1 LEU 80 HG 0.11 -0.01 -0.03 -0.04 1.64 1.67 3dkuG1 LEU 80 HD13 0.16 0.00 -0.06 -0.04 0.93 0.99 3dkuG1 LEU 80 HD23 0.19 0.00 -0.05 -0.04 0.89 0.99 3dkuG1 ARG 81 H 0.12 0.66 0.14 -0.55 8.46 8.83 3dkuG1 ARG 81 HA 0.26 0.23 0.86 -0.75 4.34 4.94 3dkuG1 ARG 81 HB2 0.11 -0.02 -0.17 -0.04 1.90 1.78 3dkuG1 ARG 81 HB3 0.08 -0.03 0.08 -0.04 1.80 1.89 3dkuG1 ARG 81 HG2 0.06 -0.00 -0.40 -0.04 1.67 1.29 3dkuG1 ARG 81 HG3 0.04 -0.01 -0.29 -0.04 1.67 1.37 3dkuG1 ARG 81 HD2 -0.19 0.01 -0.18 -0.04 3.22 2.81 3dkuG1 ARG 81 HD3 -0.17 -0.03 -0.16 -0.04 3.22 2.83 3dkuG1 PHE 82 H 0.55 0.73 0.29 -0.55 8.34 9.36 3dkuG1 PHE 82 HA 0.21 0.09 0.87 -0.75 4.62 5.03 3dkuG1 PHE 82 HB2 0.35 0.02 0.27 -0.04 3.15 3.75 3dkuG1 PHE 82 HB3 0.21 -0.00 -0.01 -0.04 3.06 3.22 3dkuG1 PHE 82 HD2 0.00 0.15 -0.01 -0.04 7.28 7.38 3dkuG1 PHE 82 HE2 0.06 0.02 -0.07 -0.04 7.38 7.35 3dkuG1 PHE 82 HZ 0.07 0.01 -0.06 -0.04 7.32 7.31 3dkuG1 LEU 83 H -0.10 0.82 0.52 -0.55 8.37 9.06 3dkuG1 LEU 83 HA 0.13 0.15 0.78 -0.75 4.35 4.67 3dkuG1 LEU 83 HB2 0.01 -0.03 -0.00 -0.04 1.64 1.57 3dkuG1 LEU 83 HB3 -0.20 -0.04 0.21 -0.04 1.64 1.57 3dkuG1 LEU 83 HG 0.01 0.03 -0.15 -0.04 1.64 1.50 3dkuG1 LEU 83 HD13 0.06 0.01 -0.13 -0.04 0.93 0.83 3dkuG1 LEU 83 HD23 0.02 0.00 -0.05 -0.04 0.89 0.83 3dkuG1 PHE 84 H 0.34 0.60 0.45 -0.55 8.34 9.18 3dkuG1 PHE 84 HA 0.25 0.12 1.19 -0.75 4.62 5.43 3dkuG1 PHE 84 HB2 0.13 0.04 0.12 -0.04 3.15 3.40 3dkuG1 PHE 84 HB3 0.15 -0.00 0.14 -0.04 3.06 3.31 3dkuG1 PHE 84 HD2 0.20 0.15 -0.01 -0.04 7.28 7.58 3dkuG1 PHE 84 HE2 0.09 -0.02 -0.08 -0.04 7.38 7.33 3dkuG1 PHE 84 HZ -0.11 -0.07 -0.18 -0.04 7.32 6.92 3dkuG1 ALA 85 H 0.31 0.63 0.37 -0.55 8.40 9.17 3dkuG1 ALA 85 HA 0.21 0.27 1.17 -0.75 4.34 5.24 3dkuG1 ALA 85 HB3 0.27 -0.01 0.02 -0.04 1.41 1.65 3dkuG1 ILE 86 H 0.14 0.81 0.31 -0.55 8.25 8.95 3dkuG1 ILE 86 HA 0.13 0.05 0.66 -0.75 4.18 4.27 3dkuG1 ILE 86 HB 0.09 -0.01 -0.07 -0.04 1.89 1.86 3dkuG1 ILE 86 HG12 0.07 0.26 -0.17 -0.04 1.49 1.61 3dkuG1 ILE 86 HG13 0.13 -0.00 -0.55 -0.04 1.21 0.75 3dkuG1 ILE 86 HG23 0.08 -0.01 -0.34 -0.04 0.93 0.62 3dkuG1 ILE 86 HD13 0.05 -0.01 -0.45 -0.04 0.88 0.43 3dkuG1 GLU 87 H 0.13 0.13 0.10 -0.55 8.60 8.41 3dkuG1 GLU 87 HA 0.13 0.27 1.08 -0.75 4.29 5.01 3dkuG1 GLU 87 HB2 0.10 -0.04 0.08 -0.04 2.09 2.20 3dkuG1 GLU 87 HB3 0.12 0.09 0.06 -0.04 1.99 2.23 3dkuG1 GLU 87 HG2 0.18 -0.10 0.02 -0.04 2.34 2.40 3dkuG1 GLU 87 HG3 0.13 0.02 0.01 -0.04 2.34 2.46 3dkuG1 LEU 88 H 0.07 0.52 0.22 -0.55 8.37 8.63 3dkuG1 LEU 88 HA 0.03 0.13 0.81 -0.75 4.35 4.57 3dkuG1 LEU 88 HB2 0.02 -0.02 -0.08 -0.04 1.64 1.52 3dkuG1 LEU 88 HB3 -0.00 0.07 0.08 -0.04 1.64 1.74 3dkuG1 LEU 88 HG 0.13 -0.01 -0.21 -0.04 1.64 1.51 3dkuG1 LEU 88 HD13 0.20 0.00 -0.08 -0.04 0.93 1.01 3dkuG1 LEU 88 HD23 0.07 0.02 -0.14 -0.04 0.89 0.80 3dkuG1 GLU 89 H -0.01 0.19 0.13 -0.55 8.60 8.36 3dkuG1 GLU 89 HA -0.02 0.07 0.41 -0.75 4.29 4.00 3dkuG1 GLU 89 HB2 -0.01 -0.00 0.15 -0.04 2.09 2.18 3dkuG1 GLU 89 HB3 -0.03 0.02 -0.01 -0.04 1.99 1.94 3dkuG1 GLU 89 HG2 0.00 0.01 0.02 -0.04 2.34 2.33 3dkuG1 GLU 89 HG3 -0.01 0.01 0.03 -0.04 2.34 2.33 3dkuG1 GLN 90 H -0.09 0.20 -0.35 -0.55 8.47 7.69 3dkuG1 GLN 90 HA -0.17 0.08 0.63 -0.75 4.36 4.15 3dkuG1 GLN 90 HB2 -0.08 -0.05 -0.32 -0.04 2.15 1.66 3dkuG1 GLN 90 HB3 -0.10 -0.01 -0.08 -0.04 2.02 1.80 3dkuG1 GLN 90 HG2 -0.11 0.05 -0.09 -0.04 2.40 2.21 3dkuG1 GLN 90 HG3 -0.14 0.02 0.03 -0.04 2.39 2.25 3dkuG1 GLN 90 HE21 -0.06 -0.02 -0.02 -0.04 6.97 6.84 3dkuG1 GLN 90 HE22 -0.07 0.03 -0.01 -0.04 7.69 7.59 3dkuG1 ILE 91 H -0.39 0.12 0.04 -0.55 8.25 7.47 3dkuG1 ILE 91 HA -0.81 0.08 0.61 -0.75 4.18 3.31 3dkuG1 ILE 91 HB -2.72 0.03 0.01 -0.04 1.89 -0.83 3dkuG1 ILE 91 HG12 -0.52 -0.06 -0.06 -0.04 1.49 0.82 3dkuG1 ILE 91 HG13 -0.87 0.08 -0.33 -0.04 1.21 0.05 3dkuG1 ILE 91 HG23 -0.69 -0.01 -0.12 -0.04 0.93 0.06 3dkuG1 ILE 91 HD13 -0.57 -0.00 -0.06 -0.04 0.88 0.21 3dkuG1 CYS 92 H -0.20 0.15 0.09 -0.55 8.50 7.99 3dkuG1 CYS 92 HA -0.13 0.21 0.93 -0.75 4.58 4.84 3dkuG1 CYS 92 HB2 -0.01 0.05 0.06 -0.04 2.97 3.03 3dkuG1 CYS 92 HB3 -0.05 -0.02 -0.23 -0.04 2.97 2.62 3dkuG1 PRO 93 HA 0.01 0.03 0.48 -0.51 4.44 4.44 3dkuG1 PRO 93 HB2 -0.00 0.03 -0.07 -0.04 2.28 2.19 3dkuG1 PRO 93 HB3 -0.01 0.03 0.06 -0.04 2.02 2.06 3dkuG1 PRO 93 HG2 -0.01 0.02 0.05 -0.04 2.03 2.05 3dkuG1 PRO 93 HG3 -0.02 0.03 0.08 -0.04 2.03 2.08 3dkuG1 PRO 93 HD2 -0.01 0.08 0.16 -0.04 3.68 3.86 3dkuG1 PRO 93 HD3 -0.05 0.13 0.16 -0.04 3.65 3.85 3dkuG1 THR 94 H -0.00 0.18 0.21 -0.55 8.28 8.11 3dkuG1 THR 94 HA -0.05 0.30 0.95 -0.75 4.39 4.83 3dkuG1 THR 94 HB 0.16 0.06 -0.27 -0.04 4.32 4.23 3dkuG1 THR 94 HG23 -0.01 -0.03 -0.05 -0.04 1.22 1.09 3dkuG1 GLN 95 H -0.22 0.92 0.07 -0.55 8.47 8.70 3dkuG1 GLN 95 HA -0.18 0.04 0.49 -0.75 4.36 3.96 3dkuG1 GLN 95 HB2 -0.14 0.14 -0.16 -0.04 2.15 1.94 3dkuG1 GLN 95 HB3 -0.30 -0.02 -0.11 -0.04 2.02 1.55 3dkuG1 GLN 95 HG2 -0.27 -0.05 -0.25 -0.04 2.40 1.79 3dkuG1 GLN 95 HG3 -0.12 -0.01 -0.01 -0.04 2.39 2.21 3dkuG1 GLN 95 HE21 0.14 -0.01 -0.06 -0.04 6.97 7.00 3dkuG1 GLN 95 HE22 -0.03 -0.04 -0.08 -0.04 7.69 7.50 3dkuG1 PRO 96 HA -0.23 0.09 -0.12 -0.51 4.44 3.67 3dkuG1 PRO 96 HB2 -0.12 -0.15 0.12 -0.04 2.28 2.09 3dkuG1 PRO 96 HB3 -0.09 0.11 0.14 -0.04 2.02 2.14 3dkuG1 PRO 96 HG2 -0.09 0.11 -0.01 -0.04 2.03 2.00 3dkuG1 PRO 96 HG3 -0.11 0.10 0.03 -0.04 2.03 2.01 3dkuG1 PRO 96 HD2 -0.15 0.10 0.13 -0.04 3.68 3.71 3dkuG1 PRO 96 HD3 -0.16 0.09 0.04 -0.04 3.65 3.59 3dkuG1 HIS 97 H -0.20 0.02 -0.07 -0.55 8.41 7.63 3dkuG1 HIS 97 HA -0.08 -0.10 0.31 -0.75 4.63 4.01 3dkuG1 HIS 97 HB2 -0.35 0.43 0.50 -0.04 3.26 3.80 3dkuG1 HIS 97 HB3 -0.07 -0.15 0.29 -0.04 3.20 3.23 3dkuG1 HIS 97 HD2 -2.30 0.06 -0.03 -0.04 6.97 4.65 3dkuG1 HIS 97 HE1 -0.12 -0.07 -0.06 -0.04 7.75 7.45 3dkuG1 ASP 98 H -0.02 0.08 -0.23 -0.55 8.40 7.68 3dkuG1 ASP 98 HA 0.06 0.01 0.38 -0.75 4.63 4.33 3dkuG1 ASP 98 HB2 0.08 0.07 0.13 -0.04 2.71 2.95 3dkuG1 ASP 98 HB3 0.03 0.36 -0.13 -0.04 2.70 2.92 3dkuG1 SER 99 H 0.03 0.18 0.03 -0.55 8.46 8.16 3dkuG1 SER 99 HA 0.01 0.08 0.57 -0.75 4.49 4.40 3dkuG1 SER 99 HB2 0.02 0.04 0.08 -0.04 3.95 4.04 3dkuG1 SER 99 HB3 0.02 0.02 0.10 -0.04 3.93 4.02 3dkuG1 ASP 100 H 0.01 0.05 0.36 -0.55 8.40 8.27 3dkuG1 ASP 100 HA 0.03 0.04 0.48 -0.75 4.63 4.43 3dkuG1 ASP 100 HB2 0.03 0.04 -0.28 -0.04 2.71 2.46 3dkuG1 ASP 100 HB3 0.03 -0.04 -0.04 -0.04 2.70 2.61 3dkuG1 ILE 101 H 0.00 0.42 0.42 -0.55 8.25 8.54 3dkuG1 ILE 101 HA 0.00 0.27 0.86 -0.75 4.18 4.56 3dkuG1 ILE 101 HB -0.04 -0.02 0.31 -0.04 1.89 2.10 3dkuG1 ILE 101 HG12 -0.00 -0.00 0.06 -0.04 1.49 1.50 3dkuG1 ILE 101 HG13 -0.03 0.08 0.11 -0.04 1.21 1.33 3dkuG1 ILE 101 HG23 -0.06 0.04 0.12 -0.04 0.93 0.99 3dkuG1 ILE 101 HD13 0.00 -0.01 -0.12 -0.04 0.88 0.71 3dkuG1 ASP 102 H 0.02 0.78 0.45 -0.55 8.40 9.10 3dkuG1 ASP 102 HA 0.00 0.05 0.59 -0.75 4.63 4.52 3dkuG1 ASP 102 HB2 0.05 -0.01 -0.00 -0.04 2.71 2.70 3dkuG1 ASP 102 HB3 0.03 -0.03 0.06 -0.04 2.70 2.71 3dkuG1 CYS 103 H -0.02 0.21 0.17 -0.55 8.50 8.31 3dkuG1 CYS 103 HA -0.07 0.08 0.16 -0.75 4.58 4.00 3dkuG1 CYS 103 HB2 -0.05 -0.09 0.29 -0.04 2.97 3.07 3dkuG1 CYS 103 HB3 -0.02 0.52 0.63 -0.04 2.97 4.06 3dkuG1 CYS 104 H -0.10 0.23 0.21 -0.55 8.50 8.29 3dkuG1 CYS 104 HA -0.24 0.32 1.14 -0.75 4.58 5.04 3dkuG1 CYS 104 HB2 -0.14 -0.03 0.06 -0.04 2.97 2.82 3dkuG1 CYS 104 HB3 -0.30 0.00 0.01 -0.04 2.97 2.64 3dkuG1 ARG 105 H -0.43 0.63 0.37 -0.55 8.46 8.47 3dkuG1 ARG 105 HA -0.18 0.14 0.90 -0.75 4.34 4.45 3dkuG1 ARG 105 HB2 -0.71 0.03 0.03 -0.04 1.90 1.21 3dkuG1 ARG 105 HB3 -0.54 -0.00 -0.17 -0.04 1.80 1.04 3dkuG1 ARG 105 HG2 -0.27 0.00 -0.24 -0.04 1.67 1.12 3dkuG1 ARG 105 HG3 -0.70 -0.03 -0.13 -0.04 1.67 0.77 3dkuG1 ARG 105 HD2 -0.13 0.04 0.07 -0.04 3.22 3.15 3dkuG1 ARG 105 HD3 -0.07 -0.01 -0.03 -0.04 3.22 3.06 3dkuG1 TRP 106 H 0.11 0.16 0.15 -0.55 7.97 7.84 3dkuG1 TRP 106 HA -0.12 0.31 0.93 -0.75 4.62 4.98 3dkuG1 TRP 106 HB2 -0.10 -0.02 0.12 -0.04 3.23 3.19 3dkuG1 TRP 106 HB3 -0.11 0.01 -0.02 -0.04 3.23 3.07 3dkuG1 TRP 106 HD1 -0.10 0.00 -0.06 -0.04 7.22 7.02 3dkuG1 TRP 106 HE1 -0.09 0.18 -0.08 -0.04 10.20 10.18 3dkuG1 TRP 106 HE3 -0.16 -0.01 -0.35 -0.04 7.59 7.03 3dkuG1 TRP 106 HZ2 -0.08 0.04 -0.03 -0.04 7.44 7.33 3dkuG1 TRP 106 HZ3 -0.19 0.05 -0.17 -0.04 7.13 6.77 3dkuG1 TRP 106 HH2 -0.09 -0.02 -0.14 -0.04 7.19 6.90 3dkuG1 VAL 107 H 0.11 0.52 0.32 -0.55 8.24 8.64 3dkuG1 VAL 107 HA 0.04 0.08 0.84 -0.75 4.13 4.32 3dkuG1 VAL 107 HB -0.23 0.01 -0.56 -0.04 2.12 1.29 3dkuG1 VAL 107 HG13 -0.09 0.07 -0.16 -0.04 0.97 0.74 3dkuG1 VAL 107 HG23 -0.08 -0.02 -0.06 -0.04 0.95 0.76 3dkuG1 SER 108 H 0.08 0.11 0.17 -0.55 8.46 8.27 3dkuG1 SER 108 HA 0.22 0.28 0.67 -0.75 4.49 4.90 3dkuG1 SER 108 HB2 0.11 -0.01 0.20 -0.04 3.95 4.21 3dkuG1 SER 108 HB3 0.08 0.13 0.18 -0.04 3.93 4.28 3dkuG1 ALA 109 H 0.22 0.22 0.15 -0.55 8.40 8.44 3dkuG1 ALA 109 HA -0.18 0.14 0.34 -0.75 4.34 3.88 3dkuG1 ALA 109 HB3 0.10 0.04 0.08 -0.04 1.41 1.58 3dkuG1 GLU 110 H 0.06 0.11 -0.01 -0.55 8.60 8.21 3dkuG1 GLU 110 HA 0.01 0.09 0.31 -0.75 4.29 3.95 3dkuG1 GLU 110 HB2 0.03 0.06 0.02 -0.04 2.09 2.16 3dkuG1 GLU 110 HB3 0.03 0.06 0.06 -0.04 1.99 2.10 3dkuG1 GLU 110 HG2 0.05 0.01 0.01 -0.04 2.34 2.36 3dkuG1 GLU 110 HG3 0.04 0.08 0.02 -0.04 2.34 2.44 3dkuG1 GLU 111 H 0.06 -0.02 -0.48 -0.55 8.60 7.62 3dkuG1 GLU 111 HA 0.08 0.06 0.22 -0.75 4.29 3.90 3dkuG1 GLU 111 HB2 0.08 -0.04 0.05 -0.04 2.09 2.14 3dkuG1 GLU 111 HB3 0.14 0.07 -0.16 -0.04 1.99 2.01 3dkuG1 GLU 111 HG2 0.13 0.06 -0.01 -0.04 2.34 2.47 3dkuG1 GLU 111 HG3 0.08 -0.03 -0.00 -0.04 2.34 2.35 3dkuG1 ILE 112 H 0.04 0.40 -0.27 -0.55 8.25 7.87 3dkuG1 ILE 112 HA 0.17 0.00 0.33 -0.75 4.18 3.93 3dkuG1 ILE 112 HB -0.09 0.07 0.08 -0.04 1.89 1.90 3dkuG1 ILE 112 HG12 0.02 -0.04 -0.12 -0.04 1.49 1.31 3dkuG1 ILE 112 HG13 -0.00 0.08 -0.07 -0.04 1.21 1.18 3dkuG1 ILE 112 HG23 -0.01 -0.02 -0.23 -0.04 0.93 0.63 3dkuG1 ILE 112 HD13 -0.16 -0.01 -0.14 -0.04 0.88 0.53 3dkuG1 LEU 113 H -0.01 0.53 -0.06 -0.55 8.37 8.29 3dkuG1 LEU 113 HA -0.02 -0.02 0.40 -0.75 4.35 3.95 3dkuG1 LEU 113 HB2 -0.01 -0.03 0.11 -0.04 1.64 1.67 3dkuG1 LEU 113 HB3 -0.02 -0.02 0.02 -0.04 1.64 1.58 3dkuG1 LEU 113 HG -0.06 0.11 0.01 -0.04 1.64 1.66 3dkuG1 LEU 113 HD13 -0.02 -0.03 -0.13 -0.04 0.93 0.70 3dkuG1 LEU 113 HD23 -0.06 -0.02 -0.04 -0.04 0.89 0.73 3dkuG1 GLN 114 H 0.02 0.93 0.02 -0.55 8.47 8.89 3dkuG1 GLN 114 HA 0.00 0.03 0.47 -0.75 4.36 4.10 3dkuG1 GLN 114 HB2 0.04 0.08 0.02 -0.04 2.15 2.24 3dkuG1 GLN 114 HB3 0.02 -0.07 0.09 -0.04 2.02 2.02 3dkuG1 GLN 114 HG2 0.01 -0.01 0.02 -0.04 2.40 2.38 3dkuG1 GLN 114 HG3 0.02 -0.04 0.02 -0.04 2.39 2.34 3dkuG1 GLN 114 HE21 0.02 -0.03 -0.03 -0.04 6.97 6.89 3dkuG1 GLN 114 HE22 0.01 0.01 -0.02 -0.04 7.69 7.66 3dkuG1 ALA 115 H 0.02 0.42 -0.63 -0.55 8.40 7.66 3dkuG1 ALA 115 HA -0.04 0.06 0.37 -0.75 4.34 3.98 3dkuG1 ALA 115 HB3 0.01 0.04 0.06 -0.04 1.41 1.49 3dkuG1 SER 116 H -0.17 0.12 0.18 -0.55 8.46 8.05 3dkuG1 SER 116 HA -0.08 0.25 0.76 -0.75 4.49 4.67 3dkuG1 SER 116 HB2 -0.10 -0.01 0.13 -0.04 3.95 3.93 3dkuG1 SER 116 HB3 -0.10 -0.00 0.12 -0.04 3.93 3.92 3dkuG1 ASN 117 H -0.27 0.07 -0.17 -0.55 8.53 7.61 3dkuG1 ASN 117 HA -0.19 0.27 0.82 -0.75 4.76 4.91 3dkuG1 ASN 117 HB2 -0.42 0.33 0.29 -0.04 2.88 3.04 3dkuG1 ASN 117 HB3 -0.36 -0.03 -0.05 -0.04 2.79 2.31 3dkuG1 ASN 117 HD21 -2.99 -0.02 -0.06 -0.04 7.03 3.92 3dkuG1 ASN 117 HD22 -0.99 0.14 -0.00 -0.04 7.74 6.85 3dkuG1 LEU 118 H -0.10 0.17 -0.16 -0.55 8.37 7.72 3dkuG1 LEU 118 HA 0.02 0.12 0.68 -0.75 4.35 4.41 3dkuG1 LEU 118 HB2 -0.04 0.03 0.02 -0.04 1.64 1.61 3dkuG1 LEU 118 HB3 -0.02 -0.07 0.15 -0.04 1.64 1.66 3dkuG1 LEU 118 HG -0.03 0.11 -0.05 -0.04 1.64 1.63 3dkuG1 LEU 118 HD13 -0.02 0.02 -0.01 -0.04 0.93 0.88 3dkuG1 LEU 118 HD23 0.15 0.00 -0.09 -0.04 0.89 0.90 3dkuG1 ARG 119 H 0.01 0.67 0.33 -0.55 8.46 8.92 3dkuG1 ARG 119 HA 0.00 0.13 0.48 -0.75 4.34 4.20 3dkuG1 ARG 119 HB2 0.02 0.09 -0.07 -0.04 1.90 1.90 3dkuG1 ARG 119 HB3 -0.02 -0.09 0.01 -0.04 1.80 1.66 3dkuG1 ARG 119 HG2 0.04 -0.06 0.02 -0.04 1.67 1.63 3dkuG1 ARG 119 HG3 0.04 0.02 0.05 -0.04 1.67 1.73 3dkuG1 ARG 119 HD2 0.03 0.05 -0.10 -0.04 3.22 3.17 3dkuG1 ARG 119 HD3 0.01 -0.03 -0.08 -0.04 3.22 3.08 3dkuG1 SER 120 H -0.06 0.17 -0.31 -0.55 8.46 7.72 3dkuG1 SER 120 HA 0.01 0.20 0.51 -0.75 4.49 4.45 3dkuG1 SER 120 HB2 -0.32 0.04 0.09 -0.04 3.95 3.72 3dkuG1 SER 120 HB3 -0.07 0.27 -0.32 -0.04 3.93 3.76 3dkuG1 PRO 121 HA -0.12 0.11 0.60 -0.51 4.44 4.52 3dkuG1 PRO 121 HB2 -0.20 0.03 -0.01 -0.04 2.28 2.06 3dkuG1 PRO 121 HB3 -0.08 0.06 0.09 -0.04 2.02 2.06 3dkuG1 PRO 121 HG2 0.11 0.09 0.07 -0.04 2.03 2.26 3dkuG1 PRO 121 HG3 0.01 0.09 0.06 -0.04 2.03 2.15 3dkuG1 PRO 121 HD2 0.04 0.12 0.19 -0.04 3.68 3.99 3dkuG1 PRO 121 HD3 0.05 0.20 0.12 -0.04 3.65 3.99 3dkuG1 LEU 122 H -0.53 0.10 -0.43 -0.55 8.37 6.97 3dkuG1 LEU 122 HA -0.46 0.11 0.38 -0.75 4.35 3.63 3dkuG1 LEU 122 HB2 -0.64 0.01 -0.07 -0.04 1.64 0.89 3dkuG1 LEU 122 HB3 -0.47 0.03 -0.09 -0.04 1.64 1.08 3dkuG1 LEU 122 HG -1.12 -0.05 -0.14 -0.04 1.64 0.28 3dkuG1 LEU 122 HD13 -1.26 0.02 -0.15 -0.04 0.93 -0.50 3dkuG1 LEU 122 HD23 -0.74 0.02 -0.11 -0.04 0.89 0.02 3dkuG1 VAL 123 H -0.22 0.22 -0.25 -0.55 8.24 7.44 3dkuG1 VAL 123 HA -0.12 0.04 0.47 -0.75 4.13 3.76 3dkuG1 VAL 123 HB -0.07 0.06 0.15 -0.04 2.12 2.21 3dkuG1 VAL 123 HG13 -0.02 0.01 -0.17 -0.04 0.97 0.75 3dkuG1 VAL 123 HG23 -0.08 -0.00 0.15 -0.04 0.95 0.98 3dkuG1 ALA 124 H -0.10 0.21 -0.12 -0.55 8.40 7.83 3dkuG1 ALA 124 HA -0.09 0.03 0.27 -0.75 4.34 3.80 3dkuG1 ALA 124 HB3 -0.07 0.05 0.05 -0.04 1.41 1.40 3dkuG1 GLU 125 H -0.15 0.45 -0.12 -0.55 8.60 8.22 3dkuG1 GLU 125 HA -0.09 0.01 0.45 -0.75 4.29 3.90 3dkuG1 GLU 125 HB2 -0.29 0.07 0.13 -0.04 2.09 1.96 3dkuG1 GLU 125 HB3 -0.28 0.00 -0.16 -0.04 1.99 1.51 3dkuG1 GLU 125 HG2 -0.13 0.02 0.03 -0.04 2.34 2.22 3dkuG1 GLU 125 HG3 -0.24 -0.01 -0.05 -0.04 2.34 2.00 3dkuG1 SER 126 H -0.16 0.69 -0.29 -0.55 8.46 8.15 3dkuG1 SER 126 HA -0.02 -0.05 0.38 -0.75 4.49 4.05 3dkuG1 SER 126 HB2 -0.10 0.39 0.24 -0.04 3.95 4.44 3dkuG1 SER 126 HB3 -0.04 -0.10 -0.04 -0.04 3.93 3.71 3dkuG1 ILE 127 H -0.11 0.41 -0.24 -0.55 8.25 7.76 3dkuG1 ILE 127 HA -0.11 0.01 0.45 -0.75 4.18 3.78 3dkuG1 ILE 127 HB -0.18 0.15 0.13 -0.04 1.89 1.95 3dkuG1 ILE 127 HG12 -0.60 -0.02 -0.02 -0.04 1.49 0.81 3dkuG1 ILE 127 HG13 -0.99 -0.03 -0.01 -0.04 1.21 0.14 3dkuG1 ILE 127 HG23 -0.18 -0.01 -0.14 -0.04 0.93 0.55 3dkuG1 ILE 127 HD13 -0.29 0.00 -0.11 -0.04 0.88 0.44 3dkuG1 ARG 128 H -0.06 0.38 -0.17 -0.55 8.46 8.06 3dkuG1 ARG 128 HA -0.02 0.00 0.31 -0.75 4.34 3.87 3dkuG1 ARG 128 HB2 -0.03 0.13 0.20 -0.04 1.90 2.16 3dkuG1 ARG 128 HB3 -0.02 -0.02 -0.06 -0.04 1.80 1.66 3dkuG1 ARG 128 HG2 -0.03 -0.02 -0.01 -0.04 1.67 1.57 3dkuG1 ARG 128 HG3 -0.04 -0.00 -0.02 -0.04 1.67 1.56 3dkuG1 ARG 128 HD2 -0.05 -0.03 -0.02 -0.04 3.22 3.08 3dkuG1 ARG 128 HD3 -0.03 -0.01 -0.03 -0.04 3.22 3.11 3dkuG1 CYS 129 H -0.00 0.64 -0.03 -0.55 8.50 8.56 3dkuG1 CYS 129 HA -0.02 0.01 0.47 -0.75 4.58 4.28 3dkuG1 CYS 129 HB2 0.03 0.15 0.11 -0.04 2.97 3.22 3dkuG1 CYS 129 HB3 -0.02 -0.00 -0.12 -0.04 2.97 2.80 3dkuG1 TYR 130 H 0.12 0.62 -0.13 -0.55 8.29 8.35 3dkuG1 TYR 130 HA -0.02 0.03 0.30 -0.75 4.56 4.12 3dkuG1 TYR 130 HB2 0.04 -0.03 0.09 -0.04 3.06 3.12 3dkuG1 TYR 130 HB3 -0.01 0.11 0.13 -0.04 2.98 3.17 3dkuG1 TYR 130 HD2 0.12 0.02 -0.13 -0.04 7.15 7.12 3dkuG1 TYR 130 HE2 -0.04 -0.05 -0.08 -0.04 6.85 6.65 3dkuG1 GLN 131 H 0.00 0.34 -0.62 -0.55 8.47 7.65 3dkuG1 GLN 131 HA -0.19 0.06 0.46 -0.75 4.36 3.95 3dkuG1 GLN 131 HB2 0.01 0.11 0.11 -0.04 2.15 2.34 3dkuG1 GLN 131 HB3 0.00 -0.07 0.03 -0.04 2.02 1.94 3dkuG1 GLN 131 HG2 0.19 -0.04 -0.04 -0.04 2.40 2.47 3dkuG1 GLN 131 HG3 0.25 0.08 -0.07 -0.04 2.39 2.60 3dkuG1 GLN 131 HE21 0.11 -0.11 -0.02 -0.04 6.97 6.90 3dkuG1 GLN 131 HE22 0.23 0.01 -0.03 -0.04 7.69 7.86 3dkuG1 SER 132 H -0.09 0.40 -0.12 -0.55 8.46 8.11 3dkuG1 SER 132 HA -0.07 -0.01 0.50 -0.75 4.49 4.15 3dkuG1 SER 132 HB2 -0.06 -0.09 0.14 -0.04 3.95 3.90 3dkuG1 SER 132 HB3 -0.06 0.11 0.25 -0.04 3.93 4.18 3dkuG1 GLY 133 H -0.24 0.30 -0.54 -0.55 8.43 7.41 3dkuG1 GLY 133 HA2 -0.25 0.02 0.26 -0.51 4.01 3.52 3dkuG1 GLY 133 HA3 -0.16 0.07 0.60 -0.51 4.01 4.01 3dkuG1 GLN 134 H -0.15 0.03 -0.47 -0.55 8.47 7.33 3dkuG1 GLN 134 HA -0.27 0.04 0.47 -0.75 4.36 3.85 3dkuG1 GLN 134 HB2 -0.27 -0.01 0.07 -0.04 2.15 1.90 3dkuG1 GLN 134 HB3 -0.11 -0.02 0.06 -0.04 2.02 1.91 3dkuG1 GLN 134 HG2 -0.02 -0.05 -0.00 -0.04 2.40 2.29 3dkuG1 GLN 134 HG3 -0.09 -0.02 0.03 -0.04 2.39 2.26 3dkuG1 GLN 134 HE21 -0.07 -0.00 -0.17 -0.04 6.97 6.68 3dkuG1 GLN 134 HE22 -0.03 -0.08 -0.05 -0.04 7.69 7.49 3dkuG1 ARG 135 H -0.77 0.29 0.24 -0.55 8.46 7.67 3dkuG1 ARG 135 HA -0.34 0.19 0.59 -0.75 4.34 4.02 3dkuG1 ARG 135 HB2 -0.20 -0.08 -0.02 -0.04 1.90 1.56 3dkuG1 ARG 135 HB3 -0.17 0.05 0.03 -0.04 1.80 1.66 3dkuG1 ARG 135 HG2 -0.26 0.16 -0.25 -0.04 1.67 1.28 3dkuG1 ARG 135 HG3 -0.31 -0.06 -0.07 -0.04 1.67 1.18 3dkuG1 ARG 135 HD2 -0.31 -0.02 -0.06 -0.04 3.22 2.79 3dkuG1 ARG 135 HD3 -0.55 -0.05 -0.15 -0.04 3.22 2.43 3dkuG1 TYR 136 H 0.03 0.64 0.36 -0.55 8.29 8.78 3dkuG1 TYR 136 HA 0.06 0.14 0.81 -0.75 4.56 4.81 3dkuG1 TYR 136 HB2 0.19 -0.03 -0.02 -0.04 3.06 3.16 3dkuG1 TYR 136 HB3 0.11 -0.01 0.12 -0.04 2.98 3.16 3dkuG1 TYR 136 HD2 -0.03 0.03 -0.11 -0.04 7.15 7.00 3dkuG1 TYR 136 HE2 -0.07 0.06 -0.02 -0.04 6.85 6.78 3dkuG1 PRO 137 HA 0.24 0.16 0.64 -0.51 4.44 4.97 3dkuG1 PRO 137 HB2 0.12 -0.13 0.03 -0.04 2.28 2.26 3dkuG1 PRO 137 HB3 0.12 0.08 0.16 -0.04 2.02 2.34 3dkuG1 PRO 137 HG2 0.11 0.07 0.10 -0.04 2.03 2.27 3dkuG1 PRO 137 HG3 0.13 0.11 0.11 -0.04 2.03 2.33 3dkuG1 PRO 137 HD2 0.22 0.08 0.24 -0.04 3.68 4.18 3dkuG1 PRO 137 HD3 0.22 0.22 0.28 -0.04 3.65 4.32 3dkuG1 LEU 138 H 0.13 0.29 0.20 -0.55 8.37 8.44 3dkuG1 LEU 138 HA 0.14 0.08 0.34 -0.75 4.35 4.15 3dkuG1 LEU 138 HB2 0.05 -0.00 0.06 -0.04 1.64 1.71 3dkuG1 LEU 138 HB3 0.06 -0.03 -0.04 -0.04 1.64 1.60 3dkuG1 LEU 138 HG 0.09 0.10 -0.01 -0.04 1.64 1.78 3dkuG1 LEU 138 HD13 0.01 0.04 -0.10 -0.04 0.93 0.85 3dkuG1 LEU 138 HD23 0.31 -0.04 -0.43 -0.04 0.89 0.69 3dkuG1 GLU 139 H 0.07 0.07 -0.26 -0.55 8.60 7.94 3dkuG1 GLU 139 HA 0.02 0.04 0.38 -0.75 4.29 3.97 3dkuG1 GLU 139 HB2 0.04 -0.01 0.07 -0.04 2.09 2.15 3dkuG1 GLU 139 HB3 0.05 0.02 -0.03 -0.04 1.99 2.00 3dkuG1 GLU 139 HG2 0.04 0.02 -0.02 -0.04 2.34 2.34 3dkuG1 GLU 139 HG3 0.04 0.05 -0.04 -0.04 2.34 2.34 3dkuG1 MET 140 H 0.08 0.35 -0.43 -0.55 8.47 7.92 3dkuG1 MET 140 HA 0.03 0.01 0.35 -0.75 4.52 4.16 3dkuG1 MET 140 HB2 0.14 -0.03 0.08 -0.04 2.15 2.30 3dkuG1 MET 140 HB3 0.14 0.06 0.00 -0.04 2.03 2.20 3dkuG1 MET 140 HG2 0.13 -0.02 -0.22 -0.04 2.63 2.48 3dkuG1 MET 140 HG3 0.03 -0.01 0.01 -0.04 2.56 2.55 3dkuG1 MET 140 HE3 -0.07 -0.01 -0.06 -0.04 2.10 1.92 3dkuG1 ILE 141 H -0.10 0.37 -0.41 -0.55 8.25 7.56 3dkuG1 ILE 141 HA -0.05 0.25 0.93 -0.75 4.18 4.56 3dkuG1 ILE 141 HB -0.18 -0.04 0.15 -0.04 1.89 1.78 3dkuG1 ILE 141 HG12 -1.27 -0.04 -0.08 -0.04 1.49 0.06 3dkuG1 ILE 141 HG13 -0.73 -0.01 -0.06 -0.04 1.21 0.37 3dkuG1 ILE 141 HG23 -0.06 -0.02 -0.22 -0.04 0.93 0.59 3dkuG1 ILE 141 HD13 -0.13 0.01 -0.11 -0.04 0.88 0.60 3dkuG1 GLY 142 H -0.02 0.47 -0.16 -0.55 8.43 8.16 3dkuG1 GLY 142 HA2 -0.08 -0.07 0.16 -0.51 4.01 3.51 3dkuG1 GLY 142 HA3 -0.02 0.01 0.29 -0.51 4.01 3.78 3dkuG1 ASP 143 H -0.12 -0.00 0.16 -0.55 8.40 7.89 3dkuG1 ASP 143 HA 0.04 0.15 0.57 -0.75 4.63 4.63 3dkuG1 ASP 143 HB2 0.11 0.02 0.02 -0.04 2.71 2.82 3dkuG1 ASP 143 HB3 -0.55 -0.04 0.12 -0.04 2.70 2.19 3dkuG1 PHE 144 H 0.33 0.25 0.13 -0.55 8.34 8.50 3dkuG1 PHE 144 HA 0.07 0.13 0.84 -0.75 4.62 4.89 3dkuG1 PHE 144 HB2 0.04 0.11 -0.16 -0.04 3.15 3.10 3dkuG1 PHE 144 HB3 0.06 0.01 0.04 -0.04 3.06 3.13 3dkuG1 PHE 144 HD2 0.03 0.02 -0.05 -0.04 7.28 7.24 3dkuG1 PHE 144 HE2 0.02 0.00 -0.03 -0.04 7.38 7.33 3dkuG1 PHE 144 HZ 0.01 -0.00 -0.02 -0.04 7.32 7.27 3dkuG1 ASN 145 H -0.73 0.15 0.09 -0.55 8.53 7.49 3dkuG1 ASN 145 HA -0.30 0.04 0.27 -0.75 4.76 4.02 3dkuG1 ASN 145 HB2 -0.30 0.09 0.08 -0.04 2.88 2.72 3dkuG1 ASN 145 HB3 -0.24 0.02 0.18 -0.04 2.79 2.70 3dkuG1 ASN 145 HD21 -0.19 -0.00 -0.01 -0.04 7.03 6.78 3dkuG1 ASN 145 HD22 -0.15 0.03 -0.03 -0.04 7.74 7.55 3dkuG1 TRP 146 H 0.15 -0.00 -0.37 -0.55 7.97 7.19 3dkuG1 TRP 146 HA -0.14 0.13 0.40 -0.75 4.62 4.26 3dkuG1 TRP 146 HB2 -0.04 -0.10 -0.04 -0.04 3.23 3.00 3dkuG1 TRP 146 HB3 -0.06 0.05 0.05 -0.04 3.23 3.23 3dkuG1 TRP 146 HD1 0.04 0.27 -0.17 -0.04 7.22 7.31 3dkuG1 TRP 146 HE1 0.31 0.07 -0.15 -0.04 10.20 10.39 3dkuG1 TRP 146 HE3 -0.01 0.01 -0.01 -0.04 7.59 7.54 3dkuG1 TRP 146 HZ2 0.22 0.07 -0.73 -0.04 7.44 6.96 3dkuG1 TRP 146 HZ3 0.03 0.04 -0.04 -0.04 7.13 7.13 3dkuG1 TRP 146 HH2 0.10 0.05 -0.22 -0.04 7.19 7.08 3dkuG1 PRO 147 HA -0.36 0.11 0.39 -0.51 4.44 4.06 3dkuG1 PRO 147 HB2 -0.82 -0.01 0.05 -0.04 2.28 1.45 3dkuG1 PRO 147 HB3 -0.50 0.04 0.12 -0.04 2.02 1.64 3dkuG1 PRO 147 HG2 -2.21 -0.02 0.03 -0.04 2.03 -0.21 3dkuG1 PRO 147 HG3 -0.84 0.03 0.09 -0.04 2.03 1.27 3dkuG1 PRO 147 HD2 -1.82 -0.01 0.20 -0.04 3.68 2.00 3dkuG1 PRO 147 HD3 -0.61 0.32 0.31 -0.04 3.65 3.63 3dkuG1 PHE 148 H -0.80 0.04 -0.27 -0.55 8.34 6.75 3dkuG1 PHE 148 HA -0.07 0.20 0.92 -0.75 4.62 4.92 3dkuG1 PHE 148 HB2 0.20 0.01 -0.06 -0.04 3.15 3.26 3dkuG1 PHE 148 HB3 0.02 -0.02 0.13 -0.04 3.06 3.15 3dkuG1 PHE 148 HD2 -0.19 0.03 -0.08 -0.04 7.28 7.00 3dkuG1 PHE 148 HE2 -0.33 -0.04 -0.02 -0.04 7.38 6.94 3dkuG1 PHE 148 HZ -0.23 -0.02 0.01 -0.04 7.32 7.04 3dkuG1 THR 149 H 0.21 0.11 0.15 -0.55 8.28 8.20 3dkuG1 THR 149 HA 0.13 0.18 0.62 -0.75 4.39 4.56 3dkuG1 THR 149 HB 0.06 0.03 0.05 -0.04 4.32 4.41 3dkuG1 THR 149 HG23 0.06 0.02 0.01 -0.04 1.22 1.26 3dkuG1 LYS 150 H 0.08 0.22 0.05 -0.55 8.42 8.22 3dkuG1 LYS 150 HA 0.05 0.06 0.79 -0.75 4.32 4.47 3dkuG1 LYS 150 HB2 -0.01 -0.07 0.01 -0.04 1.87 1.76 3dkuG1 LYS 150 HB3 0.12 0.10 -0.17 -0.04 1.79 1.80 3dkuG1 LYS 150 HG2 0.05 -0.06 -0.15 -0.04 1.46 1.27 3dkuG1 LYS 150 HG3 0.20 0.10 -0.15 -0.04 1.46 1.56 3dkuG1 LYS 150 HD2 0.02 0.07 0.11 -0.04 1.69 1.85 3dkuG1 LYS 150 HD3 -0.07 -0.07 0.03 -0.04 1.68 1.53 3dkuG1 LYS 150 HE2 -0.18 -0.10 -0.01 -0.04 2.99 2.65 3dkuG1 LYS 150 HE3 0.07 0.09 -0.00 -0.04 2.99 3.11 3dkuG1 GLY 151 H 0.01 0.10 0.03 -0.55 8.43 8.02 3dkuG1 GLY 151 HA2 -0.01 0.02 0.34 -0.51 4.01 3.85 3dkuG1 GLY 151 HA3 -0.01 0.06 0.31 -0.51 4.01 3.86 3dkuG1 VAL 152 H -0.01 0.09 0.05 -0.55 8.24 7.82 3dkuG1 VAL 152 HA 0.00 0.23 0.44 -0.75 4.13 4.05 3dkuG1 VAL 152 HB -0.00 -0.02 -0.02 -0.04 2.12 2.04 3dkuG1 VAL 152 HG13 0.00 0.01 0.00 -0.04 0.97 0.95 3dkuG1 VAL 152 HG23 0.00 0.00 -0.25 -0.04 0.95 0.66