============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 24 rings ring int. center anis. iso. PHE 4 1.000 30.550 10.415 -21.321 -99.200 -91.000 HIS 5 0.900 34.192 16.900 -19.545 -99.200 -91.000 HIS 7 0.900 31.624 5.332 -17.587 -99.200 -91.000 PHE 29 1.000 9.556 -2.382 -13.562 -99.200 -91.000 PHE 38 1.000 11.759 5.710 -13.060 -99.200 -91.000 PHE 43 1.000 18.242 -3.804 -21.242 -99.200 -91.000 TRP 46 1.040 14.529 -9.332 -22.940 -99.200 -91.000 TRP6 46 1.020 15.581 -7.680 -24.237 -99.200 -91.000 PHE 52 1.000 19.275 -9.579 -20.020 -99.200 -91.000 PHE 59 1.000 29.652 -9.928 -19.240 -99.200 -91.000 PHE 71 1.000 19.576 0.178 -26.503 -99.200 -91.000 HIS 79 0.900 9.260 7.570 -17.643 -99.200 -91.000 TRP 82 1.040 14.882 9.994 -16.780 -99.200 -91.000 TRP6 82 1.020 12.731 10.531 -15.944 -99.200 -91.000 TYR 87 0.840 22.029 -2.491 -13.737 -99.200 -91.000 PHE 89 1.000 24.448 -0.680 -18.556 -99.200 -91.000 PHE 97 1.000 22.704 4.577 -30.071 -99.200 -91.000 PHE 101 1.000 18.355 5.330 -25.953 -99.200 -91.000 TRP 124 1.040 27.880 -7.322 -29.105 -99.200 -91.000 TRP6 124 1.020 26.619 -7.544 -31.076 -99.200 -91.000 PHE 153 1.000 32.098 8.440 -29.319 -99.200 -91.000 HIS 158 0.900 23.255 21.506 -32.399 -99.200 -91.000 TRP 161 1.040 26.487 23.185 -25.672 -99.200 -91.000 TRP6 161 1.020 24.132 23.371 -25.853 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3h5jA1 SER 1 HA -0.03 -0.07 0.15 -0.75 4.49 3.78 3h5jA1 SER 1 HB2 -0.04 0.13 -0.16 -0.04 3.95 3.83 3h5jA1 SER 1 HB3 -0.04 0.06 -0.22 -0.04 3.93 3.69 3h5jA1 GLU 2 H -0.01 0.17 0.10 -0.55 8.60 8.32 3h5jA1 GLU 2 HA -0.00 0.21 1.10 -0.75 4.29 4.85 3h5jA1 GLU 2 HB2 0.01 0.03 0.08 -0.04 2.09 2.17 3h5jA1 GLU 2 HB3 0.00 -0.02 0.06 -0.04 1.99 1.98 3h5jA1 GLU 2 HG2 0.00 -0.03 0.06 -0.04 2.34 2.34 3h5jA1 GLU 2 HG3 0.01 0.04 -0.08 -0.04 2.34 2.27 3h5jA1 ALA 3 H 0.02 0.08 0.11 -0.55 8.40 8.07 3h5jA1 ALA 3 HA -0.06 0.19 0.66 -0.75 4.34 4.37 3h5jA1 ALA 3 HB3 0.08 0.05 0.00 -0.04 1.41 1.51 3h5jA1 PHE 4 H -0.09 0.77 0.26 -0.55 8.34 8.73 3h5jA1 PHE 4 HA -0.07 0.09 0.71 -0.75 4.62 4.61 3h5jA1 PHE 4 HB2 -0.09 0.15 0.02 -0.04 3.15 3.19 3h5jA1 PHE 4 HB3 -0.12 -0.11 -0.05 -0.04 3.06 2.74 3h5jA1 PHE 4 HD2 -0.03 0.09 -0.31 -0.04 7.28 7.00 3h5jA1 PHE 4 HE2 0.01 0.05 -0.16 -0.04 7.38 7.24 3h5jA1 PHE 4 HZ 0.07 -0.04 -0.10 -0.04 7.32 7.20 3h5jA1 HIS 5 H -0.15 0.19 0.13 -0.55 8.41 8.03 3h5jA1 HIS 5 HA 0.19 0.15 0.96 -0.75 4.63 5.18 3h5jA1 HIS 5 HB2 -0.01 0.02 0.13 -0.04 3.26 3.36 3h5jA1 HIS 5 HB3 0.05 -0.07 0.05 -0.04 3.20 3.18 3h5jA1 HIS 5 HD2 -0.01 0.10 -0.16 -0.04 6.97 6.85 3h5jA1 HIS 5 HE1 0.04 0.08 0.01 -0.04 7.75 7.83 3h5jA1 THR 6 H -0.08 0.30 0.27 -0.55 8.28 8.23 3h5jA1 THR 6 HA 0.12 0.27 0.88 -0.75 4.39 4.90 3h5jA1 THR 6 HB 0.08 0.00 -0.07 -0.04 4.32 4.30 3h5jA1 THR 6 HG23 -0.01 0.00 -0.06 -0.04 1.22 1.12 3h5jA1 HIS 7 H 0.11 0.53 0.30 -0.55 8.41 8.80 3h5jA1 HIS 7 HA -0.13 0.19 0.92 -0.75 4.63 4.85 3h5jA1 HIS 7 HB2 -0.40 0.06 -0.09 -0.04 3.26 2.80 3h5jA1 HIS 7 HB3 0.13 -0.06 0.05 -0.04 3.20 3.28 3h5jA1 HIS 7 HD2 0.10 -0.09 -0.34 -0.04 6.97 6.59 3h5jA1 HIS 7 HE1 -0.00 0.06 0.02 -0.04 7.75 7.79 3h5jA1 SER 8 H -0.48 0.27 0.18 -0.55 8.46 7.89 3h5jA1 SER 8 HA -0.07 0.32 0.99 -0.75 4.49 4.97 3h5jA1 SER 8 HB2 -0.14 0.00 0.09 -0.04 3.95 3.87 3h5jA1 SER 8 HB3 -0.07 0.02 -0.06 -0.04 3.93 3.77 3h5jA1 GLY 9 H 0.01 0.59 0.30 -0.55 8.43 8.78 3h5jA1 GLY 9 HA2 -0.04 0.11 0.47 -0.51 4.01 4.05 3h5jA1 GLY 9 HA3 0.06 0.08 0.37 -0.51 4.01 4.02 3h5jA1 ILE 10 H 0.06 0.24 0.17 -0.55 8.25 8.17 3h5jA1 ILE 10 HA 0.09 0.18 0.39 -0.75 4.18 4.09 3h5jA1 ILE 10 HB 0.09 0.04 0.01 -0.04 1.89 1.99 3h5jA1 ILE 10 HG12 0.03 0.13 0.01 -0.04 1.49 1.62 3h5jA1 ILE 10 HG13 0.03 -0.11 0.05 -0.04 1.21 1.13 3h5jA1 ILE 10 HG23 0.17 0.01 -0.28 -0.04 0.93 0.79 3h5jA1 ILE 10 HD13 0.01 0.05 -0.03 -0.04 0.88 0.87 3h5jA1 GLY 11 H 0.15 0.54 0.32 -0.55 8.43 8.90 3h5jA1 GLY 11 HA2 0.18 0.19 0.74 -0.51 4.01 4.61 3h5jA1 GLY 11 HA3 0.15 -0.02 0.31 -0.51 4.01 3.93 3h5jA1 VAL 12 H 0.17 0.56 0.38 -0.55 8.24 8.79 3h5jA1 VAL 12 HA -0.18 0.24 0.91 -0.75 4.13 4.34 3h5jA1 VAL 12 HB 0.20 -0.11 0.11 -0.04 2.12 2.28 3h5jA1 VAL 12 HG13 -0.11 -0.01 -0.25 -0.04 0.97 0.56 3h5jA1 VAL 12 HG23 0.36 0.04 -0.15 -0.04 0.95 1.16 3h5jA1 PRO 13 HA 0.19 0.14 0.67 -0.51 4.44 4.93 3h5jA1 PRO 13 HB2 -0.30 -0.03 0.03 -0.04 2.28 1.94 3h5jA1 PRO 13 HB3 0.05 0.03 0.02 -0.04 2.02 2.09 3h5jA1 PRO 13 HG2 -0.54 -0.00 0.16 -0.04 2.03 1.60 3h5jA1 PRO 13 HG3 -0.32 0.10 -0.04 -0.04 2.03 1.73 3h5jA1 PRO 13 HD2 -1.27 0.10 0.17 -0.04 3.68 2.64 3h5jA1 PRO 13 HD3 -0.57 0.27 0.09 -0.04 3.65 3.40 3h5jA1 LEU 14 H 0.12 0.81 0.33 -0.55 8.37 9.08 3h5jA1 LEU 14 HA -0.31 0.10 0.77 -0.75 4.35 4.15 3h5jA1 LEU 14 HB2 -0.16 0.04 -0.09 -0.04 1.64 1.39 3h5jA1 LEU 14 HB3 -0.01 0.02 0.17 -0.04 1.64 1.78 3h5jA1 LEU 14 HG -0.11 -0.12 -0.17 -0.04 1.64 1.19 3h5jA1 LEU 14 HD13 -0.29 0.01 -0.06 -0.04 0.93 0.55 3h5jA1 LEU 14 HD23 0.03 -0.01 -0.05 -0.04 0.89 0.83 3h5jA1 ARG 15 H -0.47 0.28 0.00 -0.55 8.46 7.72 3h5jA1 ARG 15 HA -0.66 0.09 0.51 -0.75 4.34 3.54 3h5jA1 ARG 15 HB2 -0.52 0.03 0.18 -0.04 1.90 1.55 3h5jA1 ARG 15 HB3 -0.58 -0.02 0.13 -0.04 1.80 1.28 3h5jA1 ARG 15 HG2 -2.40 -0.01 -0.09 -0.04 1.67 -0.87 3h5jA1 ARG 15 HG3 -1.34 0.02 -0.16 -0.04 1.67 0.16 3h5jA1 ARG 15 HD2 -0.51 0.04 -0.01 -0.04 3.22 2.71 3h5jA1 ARG 15 HD3 -0.54 -0.03 -0.01 -0.04 3.22 2.60 3h5jA1 ARG 16 H -0.03 0.55 -0.15 -0.55 8.46 8.28 3h5jA1 ARG 16 HA -0.11 0.14 0.72 -0.75 4.34 4.34 3h5jA1 ARG 16 HB2 0.03 -0.03 -0.01 -0.04 1.90 1.85 3h5jA1 ARG 16 HB3 0.02 0.03 -0.05 -0.04 1.80 1.76 3h5jA1 ARG 16 HG2 -0.37 -0.09 -0.55 -0.04 1.67 0.61 3h5jA1 ARG 16 HG3 -0.80 -0.00 -0.11 -0.04 1.67 0.72 3h5jA1 ARG 16 HD2 -0.62 -0.03 0.00 -0.04 3.22 2.53 3h5jA1 ARG 16 HD3 -0.33 0.13 0.11 -0.04 3.22 3.09 3h5jA1 SER 17 H 0.03 0.21 0.10 -0.55 8.46 8.25 3h5jA1 SER 17 HA 0.11 0.19 0.68 -0.75 4.49 4.71 3h5jA1 SER 17 HB2 0.04 0.00 0.02 -0.04 3.95 3.97 3h5jA1 SER 17 HB3 0.05 0.07 0.06 -0.04 3.93 4.07 3h5jA1 ASN 18 H 0.05 0.70 0.18 -0.55 8.53 8.91 3h5jA1 ASN 18 HA 0.01 0.11 0.42 -0.75 4.76 4.54 3h5jA1 ASN 18 HB2 0.03 0.11 0.04 -0.04 2.88 3.02 3h5jA1 ASN 18 HB3 0.01 -0.05 0.12 -0.04 2.79 2.83 3h5jA1 ASN 18 HD21 0.02 -0.01 -0.13 -0.04 7.03 6.88 3h5jA1 ASN 18 HD22 0.03 0.08 -0.21 -0.04 7.74 7.60 3h5jA1 VAL 19 H 0.02 0.09 -0.27 -0.55 8.24 7.54 3h5jA1 VAL 19 HA 0.08 0.08 0.33 -0.75 4.13 3.86 3h5jA1 VAL 19 HB -0.30 -0.17 0.11 -0.04 2.12 1.72 3h5jA1 VAL 19 HG13 -0.03 0.01 -0.17 -0.04 0.97 0.74 3h5jA1 VAL 19 HG23 0.37 0.03 -0.26 -0.04 0.95 1.05 3h5jA1 ASP 20 H -0.08 0.13 0.25 -0.55 8.40 8.15 3h5jA1 ASP 20 HA -0.14 0.27 0.66 -0.75 4.63 4.66 3h5jA1 ASP 20 HB2 -0.06 0.00 0.14 -0.04 2.71 2.74 3h5jA1 ASP 20 HB3 -0.11 0.00 0.14 -0.04 2.70 2.70 3h5jA1 THR 21 H -0.13 0.36 0.18 -0.55 8.28 8.14 3h5jA1 THR 21 HA -0.19 0.06 0.45 -0.75 4.39 3.96 3h5jA1 THR 21 HB -0.09 0.13 0.28 -0.04 4.32 4.59 3h5jA1 THR 21 HG23 -0.08 0.02 0.03 -0.04 1.22 1.15 3h5jA1 ASP 22 H -0.12 0.08 -0.21 -0.55 8.40 7.60 3h5jA1 ASP 22 HA -0.12 0.37 0.28 -0.75 4.63 4.40 3h5jA1 ASP 22 HB2 -0.10 0.00 0.05 -0.04 2.71 2.62 3h5jA1 ASP 22 HB3 -0.10 0.00 0.06 -0.04 2.70 2.62 3h5jA1 GLN 23 H -0.23 0.15 -0.35 -0.55 8.47 7.50 3h5jA1 GLN 23 HA -0.53 0.09 0.72 -0.75 4.36 3.88 3h5jA1 GLN 23 HB2 -0.35 0.06 0.11 -0.04 2.15 1.93 3h5jA1 GLN 23 HB3 -1.31 0.03 0.00 -0.04 2.02 0.69 3h5jA1 GLN 23 HG2 -0.52 0.05 0.01 -0.04 2.40 1.89 3h5jA1 GLN 23 HG3 -0.25 -0.10 -0.04 -0.04 2.39 1.96 3h5jA1 GLN 23 HE21 0.26 0.07 0.01 -0.04 6.97 7.27 3h5jA1 GLN 23 HE22 0.15 0.01 -0.00 -0.04 7.69 7.81 3h5jA1 ILE 24 H -0.25 0.33 -0.09 -0.55 8.25 7.69 3h5jA1 ILE 24 HA -0.54 0.03 0.55 -0.75 4.18 3.46 3h5jA1 ILE 24 HB -0.23 0.02 0.12 -0.04 1.89 1.76 3h5jA1 ILE 24 HG12 -0.15 0.02 -0.07 -0.04 1.49 1.25 3h5jA1 ILE 24 HG13 -0.29 0.07 -0.10 -0.04 1.21 0.86 3h5jA1 ILE 24 HG23 -0.27 0.01 -0.07 -0.04 0.93 0.55 3h5jA1 ILE 24 HD13 -0.66 -0.03 -0.15 -0.04 0.88 -0.01 3h5jA1 ILE 25 H -0.19 0.58 -0.14 -0.55 8.25 7.94 3h5jA1 ILE 25 HA -0.22 0.38 0.48 -0.75 4.18 4.06 3h5jA1 ILE 25 HB -0.13 0.09 -0.21 -0.04 1.89 1.59 3h5jA1 ILE 25 HG12 0.03 -0.02 -0.27 -0.04 1.49 1.19 3h5jA1 ILE 25 HG13 -0.23 0.11 -0.03 -0.04 1.21 1.02 3h5jA1 ILE 25 HG23 -0.09 -0.05 -0.26 -0.04 0.93 0.49 3h5jA1 ILE 25 HD13 0.14 0.00 -0.09 -0.04 0.88 0.89 3h5jA1 PRO 26 HA -0.03 0.07 0.60 -0.51 4.44 4.57 3h5jA1 PRO 26 HB2 0.32 -0.05 0.04 -0.04 2.28 2.55 3h5jA1 PRO 26 HB3 0.04 -0.01 0.14 -0.04 2.02 2.15 3h5jA1 PRO 26 HG2 0.07 -0.01 0.07 -0.04 2.03 2.12 3h5jA1 PRO 26 HG3 -0.11 0.13 0.12 -0.04 2.03 2.14 3h5jA1 PRO 26 HD2 -0.20 0.21 0.22 -0.04 3.68 3.86 3h5jA1 PRO 26 HD3 -0.19 0.16 -0.04 -0.04 3.65 3.54 3h5jA1 ALA 27 H -0.01 0.14 0.20 -0.55 8.40 8.19 3h5jA1 ALA 27 HA -0.02 0.09 0.29 -0.75 4.34 3.95 3h5jA1 ALA 27 HB3 -0.03 0.01 0.08 -0.04 1.41 1.43 3h5jA1 VAL 28 H 0.01 0.08 -0.28 -0.55 8.24 7.49 3h5jA1 VAL 28 HA -0.07 0.07 0.33 -0.75 4.13 3.71 3h5jA1 VAL 28 HB -0.09 -0.04 0.06 -0.04 2.12 2.01 3h5jA1 VAL 28 HG13 -0.35 0.01 -0.15 -0.04 0.97 0.43 3h5jA1 VAL 28 HG23 -0.18 0.01 0.02 -0.04 0.95 0.76 3h5jA1 PHE 29 H 0.23 0.49 -0.40 -0.55 8.34 8.11 3h5jA1 PHE 29 HA 0.04 0.13 0.69 -0.75 4.62 4.73 3h5jA1 PHE 29 HB2 0.06 0.16 -0.04 -0.04 3.15 3.29 3h5jA1 PHE 29 HB3 0.18 -0.02 0.07 -0.04 3.06 3.25 3h5jA1 PHE 29 HD2 0.03 0.00 -0.03 -0.04 7.28 7.24 3h5jA1 PHE 29 HE2 0.02 -0.03 -0.13 -0.04 7.38 7.20 3h5jA1 PHE 29 HZ 0.03 0.07 -0.09 -0.04 7.32 7.29 3h5jA1 LEU 30 H 0.04 0.51 -0.27 -0.55 8.37 8.10 3h5jA1 LEU 30 HA 0.04 0.26 0.89 -0.75 4.35 4.79 3h5jA1 LEU 30 HB2 -0.14 0.04 0.07 -0.04 1.64 1.56 3h5jA1 LEU 30 HB3 -0.51 -0.04 0.14 -0.04 1.64 1.18 3h5jA1 LEU 30 HG -0.04 0.10 -0.23 -0.04 1.64 1.43 3h5jA1 LEU 30 HD13 -0.34 -0.04 -0.09 -0.04 0.93 0.42 3h5jA1 LEU 30 HD23 -0.07 0.04 -0.40 -0.04 0.89 0.41 3h5jA1 LYS 31 H 0.02 0.16 -0.34 -0.55 8.42 7.71 3h5jA1 LYS 31 HA 0.01 0.14 0.76 -0.75 4.32 4.48 3h5jA1 LYS 31 HB2 -0.01 0.05 0.01 -0.04 1.87 1.88 3h5jA1 LYS 31 HB3 0.00 -0.03 0.05 -0.04 1.79 1.78 3h5jA1 LYS 31 HG2 -0.01 0.02 -0.04 -0.04 1.46 1.38 3h5jA1 LYS 31 HG3 -0.03 0.03 -0.03 -0.04 1.46 1.39 3h5jA1 LYS 31 HD2 -0.02 0.01 -0.00 -0.04 1.69 1.63 3h5jA1 LYS 31 HD3 -0.01 -0.01 0.01 -0.04 1.68 1.63 3h5jA1 LYS 31 HE2 -0.02 -0.01 -0.03 -0.04 2.99 2.89 3h5jA1 LYS 31 HE3 -0.03 -0.01 -0.03 -0.04 2.99 2.88 3h5jA1 ARG 32 H 0.12 0.15 -0.27 -0.55 8.46 7.91 3h5jA1 ARG 32 HA 0.07 -0.05 0.46 -0.75 4.34 4.07 3h5jA1 ARG 32 HB2 0.28 0.16 0.09 -0.04 1.90 2.39 3h5jA1 ARG 32 HB3 0.09 -0.01 -0.07 -0.04 1.80 1.76 3h5jA1 ARG 32 HG2 0.02 -0.06 0.00 -0.04 1.67 1.60 3h5jA1 ARG 32 HG3 0.05 0.10 0.04 -0.04 1.67 1.82 3h5jA1 ARG 32 HD2 -0.06 -0.12 -0.03 -0.04 3.22 2.98 3h5jA1 ARG 32 HD3 -0.05 -0.02 -0.02 -0.04 3.22 3.08 3h5jA1 VAL 33 H 0.09 0.04 0.19 -0.55 8.24 8.01 3h5jA1 VAL 33 HA 0.16 0.16 0.49 -0.75 4.13 4.19 3h5jA1 VAL 33 HB 0.06 -0.06 0.05 -0.04 2.12 2.13 3h5jA1 VAL 33 HG13 0.07 -0.01 0.02 -0.04 0.97 1.01 3h5jA1 VAL 33 HG23 0.06 0.03 0.01 -0.04 0.95 1.01 3h5jA1 THR 34 H 0.10 -0.06 -0.06 -0.55 8.28 7.71 3h5jA1 THR 34 HA 0.06 0.15 0.63 -0.75 4.39 4.47 3h5jA1 THR 34 HB -0.00 -0.18 0.17 -0.04 4.32 4.27 3h5jA1 THR 34 HG23 0.02 0.00 0.00 -0.04 1.22 1.20 3h5jA1 ARG 35 H 0.00 0.01 0.16 -0.55 8.46 8.08 3h5jA1 ARG 35 HA 0.07 0.28 0.90 -0.75 4.34 4.83 3h5jA1 ARG 35 HB2 -0.08 -0.05 0.03 -0.04 1.90 1.76 3h5jA1 ARG 35 HB3 -0.22 0.04 0.04 -0.04 1.80 1.63 3h5jA1 ARG 35 HG2 -0.24 0.04 -0.08 -0.04 1.67 1.36 3h5jA1 ARG 35 HG3 -0.01 -0.01 -0.24 -0.04 1.67 1.37 3h5jA1 ARG 35 HD2 -0.13 0.02 -0.02 -0.04 3.22 3.05 3h5jA1 ARG 35 HD3 -0.07 0.01 -0.03 -0.04 3.22 3.09 3h5jA1 THR 36 H -0.05 -0.10 0.05 -0.55 8.28 7.63 3h5jA1 THR 36 HA -0.05 0.08 0.40 -0.75 4.39 4.06 3h5jA1 THR 36 HB -0.06 0.01 0.11 -0.04 4.32 4.34 3h5jA1 THR 36 HG23 -0.04 -0.01 0.07 -0.04 1.22 1.20 3h5jA1 GLY 37 H -0.03 0.11 0.13 -0.55 8.43 8.09 3h5jA1 GLY 37 HA2 0.05 0.03 0.45 -0.51 4.01 4.03 3h5jA1 GLY 37 HA3 -0.02 0.03 0.33 -0.51 4.01 3.84 3h5jA1 PHE 38 H 0.33 0.22 0.08 -0.55 8.34 8.41 3h5jA1 PHE 38 HA 0.11 0.19 0.83 -0.75 4.62 5.01 3h5jA1 PHE 38 HB2 0.20 0.04 -0.14 -0.04 3.15 3.21 3h5jA1 PHE 38 HB3 0.13 -0.06 0.09 -0.04 3.06 3.18 3h5jA1 PHE 38 HD2 0.19 -0.04 -0.08 -0.04 7.28 7.31 3h5jA1 PHE 38 HE2 0.23 0.13 -0.02 -0.04 7.38 7.68 3h5jA1 PHE 38 HZ 0.39 0.13 -0.09 -0.04 7.32 7.70 3h5jA1 GLU 39 H 0.13 0.09 -0.34 -0.55 8.60 7.94 3h5jA1 GLU 39 HA 0.24 0.16 0.23 -0.75 4.29 4.16 3h5jA1 GLU 39 HB2 0.20 0.11 -0.05 -0.04 2.09 2.31 3h5jA1 GLU 39 HB3 0.12 0.08 -0.40 -0.04 1.99 1.75 3h5jA1 GLU 39 HG2 0.08 -0.06 -0.12 -0.04 2.34 2.19 3h5jA1 GLU 39 HG3 0.01 0.10 -0.07 -0.04 2.34 2.34 3h5jA1 ASP 40 H 0.08 0.09 -0.32 -0.55 8.40 7.69 3h5jA1 ASP 40 HA 0.11 0.18 0.40 -0.75 4.63 4.56 3h5jA1 ASP 40 HB2 0.13 0.00 -0.04 -0.04 2.71 2.76 3h5jA1 ASP 40 HB3 0.15 0.00 0.01 -0.04 2.70 2.82 3h5jA1 GLY 41 H -0.11 0.29 -0.36 -0.55 8.43 7.71 3h5jA1 GLY 41 HA2 -1.68 0.02 0.59 -0.51 4.01 2.43 3h5jA1 GLY 41 HA3 -0.82 -0.03 0.27 -0.51 4.01 2.92 3h5jA1 LEU 42 H -0.06 0.35 -0.27 -0.55 8.37 7.84 3h5jA1 LEU 42 HA -0.27 0.18 0.43 -0.75 4.35 3.94 3h5jA1 LEU 42 HB2 0.02 0.01 0.00 -0.04 1.64 1.63 3h5jA1 LEU 42 HB3 0.00 0.14 0.11 -0.04 1.64 1.86 3h5jA1 LEU 42 HG -0.33 -0.04 -0.29 -0.04 1.64 0.94 3h5jA1 LEU 42 HD13 -0.58 -0.00 -0.06 -0.04 0.93 0.25 3h5jA1 LEU 42 HD23 -0.02 0.02 -0.07 -0.04 0.89 0.78 3h5jA1 PHE 43 H -0.44 0.59 0.34 -0.55 8.34 8.28 3h5jA1 PHE 43 HA -0.26 0.21 0.42 -0.75 4.62 4.24 3h5jA1 PHE 43 HB2 0.15 0.20 -0.13 -0.04 3.15 3.33 3h5jA1 PHE 43 HB3 0.06 -0.18 0.15 -0.04 3.06 3.06 3h5jA1 PHE 43 HD2 -0.02 0.12 -0.11 -0.04 7.28 7.23 3h5jA1 PHE 43 HE2 0.06 -0.04 -0.12 -0.04 7.38 7.24 3h5jA1 PHE 43 HZ 0.30 -0.04 -0.08 -0.04 7.32 7.46 3h5jA1 ALA 44 H -0.17 0.38 -0.25 -0.55 8.40 7.83 3h5jA1 ALA 44 HA 0.02 0.18 -0.02 -0.75 4.34 3.76 3h5jA1 ALA 44 HB3 -0.08 -0.01 0.03 -0.04 1.41 1.31 3h5jA1 GLY 45 H -0.12 0.08 -0.16 -0.55 8.43 7.69 3h5jA1 GLY 45 HA2 0.01 0.10 0.53 -0.51 4.01 4.14 3h5jA1 GLY 45 HA3 -0.11 -0.03 0.31 -0.51 4.01 3.67 3h5jA1 TRP 46 H -0.18 0.11 -0.17 -0.55 7.97 7.18 3h5jA1 TRP 46 HA -0.28 0.01 0.32 -0.75 4.62 3.91 3h5jA1 TRP 46 HB2 -0.77 0.12 0.12 -0.04 3.23 2.67 3h5jA1 TRP 46 HB3 -1.55 -0.03 0.06 -0.04 3.23 1.67 3h5jA1 TRP 46 HD1 -0.15 0.03 -0.08 -0.04 7.22 6.97 3h5jA1 TRP 46 HE1 -0.07 -0.01 -0.02 -0.04 10.20 10.07 3h5jA1 TRP 46 HE3 -0.48 0.07 -0.02 -0.04 7.59 7.12 3h5jA1 TRP 46 HZ2 -0.04 -0.00 -0.01 -0.04 7.44 7.34 3h5jA1 TRP 46 HZ3 -0.21 0.00 -0.08 -0.04 7.13 6.80 3h5jA1 TRP 46 HH2 -0.01 -0.05 -0.07 -0.04 7.19 7.02 3h5jA1 ARG 47 H -0.03 0.47 -0.34 -0.55 8.46 8.01 3h5jA1 ARG 47 HA 0.15 0.01 0.28 -0.75 4.34 4.03 3h5jA1 ARG 47 HB2 0.10 0.10 -0.01 -0.04 1.90 2.05 3h5jA1 ARG 47 HB3 0.16 -0.02 0.00 -0.04 1.80 1.90 3h5jA1 ARG 47 HG2 0.37 -0.07 -0.12 -0.04 1.67 1.81 3h5jA1 ARG 47 HG3 0.28 -0.12 -0.07 -0.04 1.67 1.71 3h5jA1 ARG 47 HD2 0.25 -0.02 -0.10 -0.04 3.22 3.31 3h5jA1 ARG 47 HD3 0.14 0.08 -0.27 -0.04 3.22 3.14 3h5jA1 SER 48 H 0.05 0.40 -0.52 -0.55 8.46 7.84 3h5jA1 SER 48 HA 0.07 0.04 0.47 -0.75 4.49 4.32 3h5jA1 SER 48 HB2 0.05 0.04 0.07 -0.04 3.95 4.08 3h5jA1 SER 48 HB3 0.05 -0.11 0.07 -0.04 3.93 3.90 3h5jA1 ASP 49 H 0.07 0.42 -0.23 -0.55 8.40 8.11 3h5jA1 ASP 49 HA 0.06 0.14 0.73 -0.75 4.63 4.81 3h5jA1 ASP 49 HB2 0.05 0.00 0.08 -0.04 2.71 2.80 3h5jA1 ASP 49 HB3 0.10 0.05 0.19 -0.04 2.70 3.00 3h5jA1 PRO 50 HA 0.10 0.18 0.39 -0.51 4.44 4.60 3h5jA1 PRO 50 HB2 0.05 0.01 -0.01 -0.04 2.28 2.30 3h5jA1 PRO 50 HB3 0.06 0.05 0.11 -0.04 2.02 2.20 3h5jA1 PRO 50 HG2 0.04 -0.02 0.06 -0.04 2.03 2.06 3h5jA1 PRO 50 HG3 0.04 0.03 0.09 -0.04 2.03 2.16 3h5jA1 PRO 50 HD2 0.05 -0.00 0.26 -0.04 3.68 3.95 3h5jA1 PRO 50 HD3 0.06 0.31 0.26 -0.04 3.65 4.24 3h5jA1 ALA 51 H 0.07 -0.00 -0.42 -0.55 8.40 7.49 3h5jA1 ALA 51 HA 0.04 0.22 0.71 -0.75 4.34 4.56 3h5jA1 ALA 51 HB3 0.02 -0.02 0.02 -0.04 1.41 1.39 3h5jA1 PHE 52 H 0.21 0.52 -0.26 -0.55 8.34 8.26 3h5jA1 PHE 52 HA -0.09 -0.03 0.50 -0.75 4.62 4.24 3h5jA1 PHE 52 HB2 0.01 0.08 0.14 -0.04 3.15 3.34 3h5jA1 PHE 52 HB3 0.05 0.15 0.04 -0.04 3.06 3.26 3h5jA1 PHE 52 HD2 -0.08 0.06 -0.09 -0.04 7.28 7.13 3h5jA1 PHE 52 HE2 -0.19 0.05 -0.07 -0.04 7.38 7.13 3h5jA1 PHE 52 HZ -0.43 0.00 -0.06 -0.04 7.32 6.79 3h5jA1 VAL 53 H -0.91 0.09 0.14 -0.55 8.24 7.01 3h5jA1 VAL 53 HA -0.17 0.13 0.15 -0.75 4.13 3.49 3h5jA1 VAL 53 HB -0.47 0.01 0.17 -0.04 2.12 1.78 3h5jA1 VAL 53 HG13 -0.76 0.01 -0.11 -0.04 0.97 0.07 3h5jA1 VAL 53 HG23 -0.57 0.04 0.00 -0.04 0.95 0.38 3h5jA1 LEU 54 H -0.92 0.02 -0.34 -0.55 8.37 6.59 3h5jA1 LEU 54 HA 0.07 0.13 0.17 -0.75 4.35 3.96 3h5jA1 LEU 54 HB2 -0.05 -0.12 -0.04 -0.04 1.64 1.39 3h5jA1 LEU 54 HB3 0.31 0.04 -0.11 -0.04 1.64 1.85 3h5jA1 LEU 54 HG 0.15 0.07 0.03 -0.04 1.64 1.85 3h5jA1 LEU 54 HD13 0.24 0.02 -0.10 -0.04 0.93 1.05 3h5jA1 LEU 54 HD23 -0.04 0.00 -0.10 -0.04 0.89 0.71 3h5jA1 ASN 55 H 0.09 0.44 -0.47 -0.55 8.53 8.04 3h5jA1 ASN 55 HA 0.17 0.12 0.79 -0.75 4.76 5.08 3h5jA1 ASN 55 HB2 0.15 0.21 -0.05 -0.04 2.88 3.15 3h5jA1 ASN 55 HB3 0.12 -0.06 0.10 -0.04 2.79 2.90 3h5jA1 ASN 55 HD21 0.21 0.29 0.02 -0.04 7.03 7.50 3h5jA1 ASN 55 HD22 0.22 0.22 0.01 -0.04 7.74 8.14 3h5jA1 LEU 56 H 0.12 0.45 -0.30 -0.55 8.37 8.09 3h5jA1 LEU 56 HA 0.07 0.12 0.84 -0.75 4.35 4.62 3h5jA1 LEU 56 HB2 0.28 0.02 0.08 -0.04 1.64 1.98 3h5jA1 LEU 56 HB3 0.08 0.04 -0.01 -0.04 1.64 1.71 3h5jA1 LEU 56 HG 0.06 0.11 -0.23 -0.04 1.64 1.54 3h5jA1 LEU 56 HD13 0.09 -0.01 -0.04 -0.04 0.93 0.93 3h5jA1 LEU 56 HD23 0.05 -0.00 -0.04 -0.04 0.89 0.85 3h5jA1 SER 57 H 0.01 0.16 0.15 -0.55 8.46 8.24 3h5jA1 SER 57 HA -0.01 -0.02 0.50 -0.75 4.49 4.21 3h5jA1 SER 57 HB2 -0.04 0.00 0.06 -0.04 3.95 3.93 3h5jA1 SER 57 HB3 -0.00 0.00 0.10 -0.04 3.93 3.99 3h5jA1 PRO 58 HA -0.05 0.02 0.35 -0.51 4.44 4.25 3h5jA1 PRO 58 HB2 -0.07 0.02 0.09 -0.04 2.28 2.28 3h5jA1 PRO 58 HB3 -0.09 0.03 0.07 -0.04 2.02 1.98 3h5jA1 PRO 58 HG2 -0.32 -0.02 -0.14 -0.04 2.03 1.51 3h5jA1 PRO 58 HG3 -0.19 0.14 -0.18 -0.04 2.03 1.76 3h5jA1 PRO 58 HD2 -0.77 0.08 0.25 -0.04 3.68 3.20 3h5jA1 PRO 58 HD3 -0.27 0.14 0.05 -0.04 3.65 3.52 3h5jA1 PHE 59 H -0.24 0.33 -0.10 -0.55 8.34 7.77 3h5jA1 PHE 59 HA 0.06 0.01 0.30 -0.75 4.62 4.23 3h5jA1 PHE 59 HB2 0.00 0.34 0.12 -0.04 3.15 3.58 3h5jA1 PHE 59 HB3 0.03 -0.12 -0.00 -0.04 3.06 2.92 3h5jA1 PHE 59 HD2 0.00 0.09 0.03 -0.04 7.28 7.37 3h5jA1 PHE 59 HE2 -0.00 0.01 0.08 -0.04 7.38 7.43 3h5jA1 PHE 59 HZ -0.00 0.14 0.05 -0.04 7.32 7.47 3h5jA1 ASP 60 H 0.15 0.27 -0.33 -0.55 8.40 7.93 3h5jA1 ASP 60 HA 0.28 0.18 0.49 -0.75 4.63 4.83 3h5jA1 ASP 60 HB2 0.19 -0.01 0.04 -0.04 2.71 2.88 3h5jA1 ASP 60 HB3 0.16 0.09 -0.19 -0.04 2.70 2.72 3h5jA1 ARG 61 H 0.10 0.39 -0.43 -0.55 8.46 7.96 3h5jA1 ARG 61 HA 0.01 0.23 0.83 -0.75 4.34 4.66 3h5jA1 ARG 61 HB2 0.02 0.06 0.10 -0.04 1.90 2.04 3h5jA1 ARG 61 HB3 -0.00 -0.05 0.18 -0.04 1.80 1.89 3h5jA1 ARG 61 HG2 -0.01 0.06 -0.02 -0.04 1.67 1.65 3h5jA1 ARG 61 HG3 0.02 -0.09 -0.18 -0.04 1.67 1.38 3h5jA1 ARG 61 HD2 -0.01 -0.01 0.03 -0.04 3.22 3.18 3h5jA1 ARG 61 HD3 -0.01 -0.03 -0.02 -0.04 3.22 3.12 3h5jA1 GLY 62 H 0.16 0.52 -0.34 -0.55 8.43 8.22 3h5jA1 GLY 62 HA2 0.09 -0.10 0.42 -0.51 4.01 3.91 3h5jA1 GLY 62 HA3 0.15 0.01 0.20 -0.51 4.01 3.87 3h5jA1 SER 63 H 0.10 0.28 0.24 -0.55 8.46 8.53 3h5jA1 SER 63 HA -0.43 0.21 0.61 -0.75 4.49 4.13 3h5jA1 SER 63 HB2 0.11 -0.03 0.26 -0.04 3.95 4.25 3h5jA1 SER 63 HB3 0.02 0.19 -0.06 -0.04 3.93 4.04 3h5jA1 VAL 64 H 0.28 0.46 0.14 -0.55 8.24 8.56 3h5jA1 VAL 64 HA 0.27 0.22 0.85 -0.75 4.13 4.72 3h5jA1 VAL 64 HB 0.18 -0.00 -0.04 -0.04 2.12 2.22 3h5jA1 VAL 64 HG13 0.10 -0.03 -0.28 -0.04 0.97 0.72 3h5jA1 VAL 64 HG23 0.27 0.01 -0.23 -0.04 0.95 0.95 3h5jA1 LEU 65 H 0.14 0.68 0.27 -0.55 8.37 8.92 3h5jA1 LEU 65 HA 0.06 0.16 0.83 -0.75 4.35 4.64 3h5jA1 LEU 65 HB2 -0.89 0.07 -0.01 -0.04 1.64 0.76 3h5jA1 LEU 65 HB3 -0.29 -0.07 0.22 -0.04 1.64 1.45 3h5jA1 LEU 65 HG -0.23 -0.04 -0.30 -0.04 1.64 1.03 3h5jA1 LEU 65 HD13 -0.16 0.04 -0.07 -0.04 0.93 0.70 3h5jA1 LEU 65 HD23 -0.26 -0.02 -0.08 -0.04 0.89 0.49 3h5jA1 VAL 66 H 0.04 0.79 0.32 -0.55 8.24 8.84 3h5jA1 VAL 66 HA -0.08 0.11 0.92 -0.75 4.13 4.32 3h5jA1 VAL 66 HB 0.17 -0.01 0.08 -0.04 2.12 2.32 3h5jA1 VAL 66 HG13 -0.41 -0.01 -0.12 -0.04 0.97 0.38 3h5jA1 VAL 66 HG23 0.02 0.01 -0.22 -0.04 0.95 0.71 3h5jA1 ALA 67 H -0.13 0.71 0.33 -0.55 8.40 8.77 3h5jA1 ALA 67 HA 0.22 0.36 1.06 -0.75 4.34 5.23 3h5jA1 ALA 67 HB3 -0.15 -0.02 0.07 -0.04 1.41 1.27 3h5jA1 GLY 68 H 0.27 0.39 0.32 -0.55 8.43 8.86 3h5jA1 GLY 68 HA2 0.29 0.05 0.52 -0.51 4.01 4.36 3h5jA1 GLY 68 HA3 0.28 -0.01 0.18 -0.51 4.01 3.96 3h5jA1 PRO 69 HA -0.08 -0.13 0.54 -0.51 4.44 4.27 3h5jA1 PRO 69 HB2 -0.00 0.06 -0.00 -0.04 2.28 2.30 3h5jA1 PRO 69 HB3 -0.03 -0.00 0.13 -0.04 2.02 2.07 3h5jA1 PRO 69 HG2 0.04 0.03 0.09 -0.04 2.03 2.15 3h5jA1 PRO 69 HG3 0.03 0.07 0.09 -0.04 2.03 2.18 3h5jA1 PRO 69 HD2 0.16 0.12 0.19 -0.04 3.68 4.11 3h5jA1 PRO 69 HD3 0.04 0.15 0.19 -0.04 3.65 3.99 3h5jA1 ASP 70 H -0.07 0.25 0.32 -0.55 8.40 8.36 3h5jA1 ASP 70 HA -0.00 0.08 0.20 -0.75 4.63 4.16 3h5jA1 ASP 70 HB2 0.01 0.08 -0.10 -0.04 2.71 2.66 3h5jA1 ASP 70 HB3 0.00 -0.04 0.14 -0.04 2.70 2.76 3h5jA1 PHE 71 H 0.00 0.29 0.11 -0.55 8.34 8.19 3h5jA1 PHE 71 HA -0.05 -0.02 0.64 -0.75 4.62 4.44 3h5jA1 PHE 71 HB2 -0.13 0.20 0.03 -0.04 3.15 3.21 3h5jA1 PHE 71 HB3 -0.15 -0.06 0.01 -0.04 3.06 2.82 3h5jA1 PHE 71 HD2 -0.09 -0.01 -0.16 -0.04 7.28 6.99 3h5jA1 PHE 71 HE2 -0.16 0.02 -0.13 -0.04 7.38 7.07 3h5jA1 PHE 71 HZ 0.00 0.06 -0.10 -0.04 7.32 7.23 3h5jA1 GLY 72 H -0.74 0.40 0.22 -0.55 8.43 7.77 3h5jA1 GLY 72 HA2 -0.49 0.03 0.25 -0.51 4.01 3.28 3h5jA1 GLY 72 HA3 -0.55 0.02 0.49 -0.51 4.01 3.46 3h5jA1 THR 73 H -0.12 0.35 -0.21 -0.55 8.28 7.75 3h5jA1 THR 73 HA 0.01 -0.11 0.34 -0.75 4.39 3.87 3h5jA1 THR 73 HB -0.02 0.11 0.00 -0.04 4.32 4.38 3h5jA1 THR 73 HG23 -0.03 0.01 -0.18 -0.04 1.22 0.97 3h5jA1 GLY 74 H 0.01 0.01 0.18 -0.55 8.43 8.09 3h5jA1 GLY 74 HA2 -0.00 0.00 0.33 -0.51 4.01 3.83 3h5jA1 GLY 74 HA3 -0.02 0.13 0.42 -0.51 4.01 4.03 3h5jA1 SER 75 H -0.02 0.11 0.20 -0.55 8.46 8.20 3h5jA1 SER 75 HA -0.01 0.06 0.66 -0.75 4.49 4.44 3h5jA1 SER 75 HB2 -0.02 0.00 0.13 -0.04 3.95 4.02 3h5jA1 SER 75 HB3 -0.03 0.00 0.09 -0.04 3.93 3.95 3h5jA1 SER 76 H -0.02 0.26 0.21 -0.55 8.46 8.36 3h5jA1 SER 76 HA -0.05 0.09 0.54 -0.75 4.49 4.32 3h5jA1 SER 76 HB2 -0.00 -0.05 0.10 -0.04 3.95 3.95 3h5jA1 SER 76 HB3 -0.02 0.13 -0.17 -0.04 3.93 3.83 3h5jA1 ARG 77 H -0.07 0.13 0.15 -0.55 8.46 8.12 3h5jA1 ARG 77 HA -0.09 0.21 0.58 -0.75 4.34 4.28 3h5jA1 ARG 77 HB2 -0.05 0.00 0.01 -0.04 1.90 1.81 3h5jA1 ARG 77 HB3 0.04 0.09 0.09 -0.04 1.80 1.97 3h5jA1 ARG 77 HG2 -0.07 -0.14 -0.02 -0.04 1.67 1.40 3h5jA1 ARG 77 HG3 -0.08 0.11 -0.04 -0.04 1.67 1.61 3h5jA1 ARG 77 HD2 -0.04 0.00 -0.03 -0.04 3.22 3.10 3h5jA1 ARG 77 HD3 -0.05 -0.02 -0.15 -0.04 3.22 2.95 3h5jA1 GLU 78 H -0.30 0.25 0.17 -0.55 8.60 8.16 3h5jA1 GLU 78 HA -0.45 0.09 0.46 -0.75 4.29 3.64 3h5jA1 GLU 78 HB2 -1.52 0.08 0.01 -0.04 2.09 0.61 3h5jA1 GLU 78 HB3 -0.68 0.10 0.10 -0.04 1.99 1.47 3h5jA1 GLU 78 HG2 -0.31 0.10 0.05 -0.04 2.34 2.14 3h5jA1 GLU 78 HG3 -0.27 -0.01 0.10 -0.04 2.34 2.12 3h5jA1 HIS 79 H -0.55 0.07 -0.29 -0.55 8.41 7.09 3h5jA1 HIS 79 HA -0.90 0.12 0.24 -0.75 4.63 3.33 3h5jA1 HIS 79 HB2 -0.32 -0.03 -0.10 -0.04 3.26 2.78 3h5jA1 HIS 79 HB3 -0.50 0.09 -0.03 -0.04 3.20 2.73 3h5jA1 HIS 79 HD2 -0.62 0.09 -0.02 -0.04 6.97 6.38 3h5jA1 HIS 79 HE1 -0.18 0.00 0.02 -0.04 7.75 7.56 3h5jA1 ALA 80 H -0.19 0.33 -0.48 -0.55 8.40 7.52 3h5jA1 ALA 80 HA -0.08 0.10 0.32 -0.75 4.34 3.93 3h5jA1 ALA 80 HB3 0.00 -0.00 0.04 -0.04 1.41 1.40 3h5jA1 VAL 81 H -0.13 0.28 -0.16 -0.55 8.24 7.67 3h5jA1 VAL 81 HA 0.14 0.05 0.45 -0.75 4.13 4.01 3h5jA1 VAL 81 HB -0.16 0.13 0.06 -0.04 2.12 2.11 3h5jA1 VAL 81 HG13 0.02 0.04 -0.17 -0.04 0.97 0.82 3h5jA1 VAL 81 HG23 -0.35 -0.04 -0.16 -0.04 0.95 0.37 3h5jA1 TRP 82 H -0.12 0.35 -0.14 -0.55 7.97 7.51 3h5jA1 TRP 82 HA -0.01 0.11 0.32 -0.75 4.62 4.28 3h5jA1 TRP 82 HB2 -0.31 0.02 0.08 -0.04 3.23 2.98 3h5jA1 TRP 82 HB3 -0.03 0.00 0.00 -0.04 3.23 3.16 3h5jA1 TRP 82 HD1 -0.09 -0.01 -0.12 -0.04 7.22 6.96 3h5jA1 TRP 82 HE1 -0.12 0.04 -0.04 -0.04 10.20 10.03 3h5jA1 TRP 82 HE3 -0.80 0.02 -0.06 -0.04 7.59 6.71 3h5jA1 TRP 82 HZ2 -0.14 0.01 -0.04 -0.04 7.44 7.22 3h5jA1 TRP 82 HZ3 -0.13 0.12 -0.05 -0.04 7.13 7.03 3h5jA1 TRP 82 HH2 -0.14 0.01 -0.05 -0.04 7.19 6.96 3h5jA1 ALA 83 H 0.10 0.55 -0.32 -0.55 8.40 8.18 3h5jA1 ALA 83 HA 0.26 -0.09 0.12 -0.75 4.34 3.87 3h5jA1 ALA 83 HB3 0.02 0.01 -0.01 -0.04 1.41 1.39 3h5jA1 LEU 84 H 0.12 0.39 -0.22 -0.55 8.37 8.12 3h5jA1 LEU 84 HA 0.24 0.01 0.40 -0.75 4.35 4.26 3h5jA1 LEU 84 HB2 0.19 0.10 0.11 -0.04 1.64 1.99 3h5jA1 LEU 84 HB3 0.21 -0.01 -0.11 -0.04 1.64 1.69 3h5jA1 LEU 84 HG 0.01 0.02 0.01 -0.04 1.64 1.64 3h5jA1 LEU 84 HD13 0.36 -0.03 -0.14 -0.04 0.93 1.08 3h5jA1 LEU 84 HD23 -0.12 -0.01 -0.07 -0.04 0.89 0.65 3h5jA1 MET 85 H 0.20 0.57 -0.16 -0.55 8.47 8.53 3h5jA1 MET 85 HA 0.16 0.34 0.37 -0.75 4.52 4.64 3h5jA1 MET 85 HB2 0.16 -0.00 0.11 -0.04 2.15 2.38 3h5jA1 MET 85 HB3 0.09 0.00 -0.03 -0.04 2.03 2.05 3h5jA1 MET 85 HG2 0.11 0.12 -0.06 -0.04 2.63 2.76 3h5jA1 MET 85 HG3 0.13 0.03 -0.03 -0.04 2.56 2.66 3h5jA1 MET 85 HE3 0.04 -0.02 -0.07 -0.04 2.10 2.02 3h5jA1 ASP 86 H 0.20 0.67 -0.11 -0.55 8.40 8.61 3h5jA1 ASP 86 HA 0.08 0.06 0.36 -0.75 4.63 4.38 3h5jA1 ASP 86 HB2 0.23 0.05 0.06 -0.04 2.71 3.00 3h5jA1 ASP 86 HB3 0.13 -0.18 0.09 -0.04 2.70 2.70 3h5jA1 TYR 87 H 0.30 0.44 -0.29 -0.55 8.29 8.19 3h5jA1 TYR 87 HA 0.07 -0.03 0.56 -0.75 4.56 4.41 3h5jA1 TYR 87 HB2 0.18 0.01 0.16 -0.04 3.06 3.37 3h5jA1 TYR 87 HB3 0.30 0.03 0.08 -0.04 2.98 3.34 3h5jA1 TYR 87 HD2 -0.06 0.03 -0.09 -0.04 7.15 6.99 3h5jA1 TYR 87 HE2 0.07 0.02 -0.02 -0.04 6.85 6.88 3h5jA1 GLY 88 H 0.15 0.29 -0.34 -0.55 8.43 7.99 3h5jA1 GLY 88 HA2 -0.00 -0.00 0.24 -0.51 4.01 3.73 3h5jA1 GLY 88 HA3 -0.10 0.15 0.80 -0.51 4.01 4.35 3h5jA1 PHE 89 H 0.27 0.34 0.09 -0.55 8.34 8.49 3h5jA1 PHE 89 HA 0.10 0.07 0.67 -0.75 4.62 4.70 3h5jA1 PHE 89 HB2 0.13 0.01 -0.07 -0.04 3.15 3.18 3h5jA1 PHE 89 HB3 0.09 -0.09 -0.18 -0.04 3.06 2.84 3h5jA1 PHE 89 HD2 0.14 0.02 -0.28 -0.04 7.28 7.12 3h5jA1 PHE 89 HE2 -0.01 -0.02 -0.33 -0.04 7.38 6.99 3h5jA1 PHE 89 HZ 0.11 -0.00 -0.18 -0.04 7.32 7.20 3h5jA1 ARG 90 H 0.01 0.56 0.40 -0.55 8.46 8.88 3h5jA1 ARG 90 HA 0.04 0.21 0.87 -0.75 4.34 4.71 3h5jA1 ARG 90 HB2 -1.06 -0.02 0.07 -0.04 1.90 0.85 3h5jA1 ARG 90 HB3 -0.08 -0.06 0.12 -0.04 1.80 1.74 3h5jA1 ARG 90 HG2 -0.13 0.17 -0.33 -0.04 1.67 1.35 3h5jA1 ARG 90 HG3 -0.21 -0.06 -0.01 -0.04 1.67 1.34 3h5jA1 ARG 90 HD2 0.03 -0.01 0.05 -0.04 3.22 3.25 3h5jA1 ARG 90 HD3 0.03 0.11 0.04 -0.04 3.22 3.36 3h5jA1 VAL 91 H 0.14 0.35 0.28 -0.55 8.24 8.46 3h5jA1 VAL 91 HA -0.02 0.29 0.90 -0.75 4.13 4.54 3h5jA1 VAL 91 HB 0.13 -0.07 0.07 -0.04 2.12 2.20 3h5jA1 VAL 91 HG13 -0.06 -0.02 -0.23 -0.04 0.97 0.62 3h5jA1 VAL 91 HG23 0.20 0.00 -0.19 -0.04 0.95 0.92 3h5jA1 VAL 92 H -0.02 0.76 0.30 -0.55 8.24 8.73 3h5jA1 VAL 92 HA -0.05 0.23 0.91 -0.75 4.13 4.46 3h5jA1 VAL 92 HB 0.14 -0.07 0.03 -0.04 2.12 2.18 3h5jA1 VAL 92 HG13 -0.46 -0.01 -0.15 -0.04 0.97 0.31 3h5jA1 VAL 92 HG23 0.01 0.00 -0.19 -0.04 0.95 0.73 3h5jA1 ILE 93 H -0.06 0.81 0.36 -0.55 8.25 8.81 3h5jA1 ILE 93 HA 0.05 0.34 0.94 -0.75 4.18 4.76 3h5jA1 ILE 93 HB -0.08 0.00 0.13 -0.04 1.89 1.89 3h5jA1 ILE 93 HG12 -0.08 0.03 -0.13 -0.04 1.49 1.26 3h5jA1 ILE 93 HG13 -0.04 -0.06 -0.41 -0.04 1.21 0.65 3h5jA1 ILE 93 HG23 -0.13 -0.01 -0.18 -0.04 0.93 0.57 3h5jA1 ILE 93 HD13 -0.02 -0.00 -0.22 -0.04 0.88 0.60 3h5jA1 SER 94 H -0.12 0.60 0.30 -0.55 8.46 8.69 3h5jA1 SER 94 HA -0.28 0.29 0.53 -0.75 4.49 4.27 3h5jA1 SER 94 HB2 -0.48 0.12 -0.21 -0.04 3.95 3.34 3h5jA1 SER 94 HB3 -1.59 -0.05 -0.25 -0.04 3.93 2.00 3h5jA1 SER 95 H -0.22 0.17 0.07 -0.55 8.46 7.93 3h5jA1 SER 95 HA -0.11 0.37 0.79 -0.75 4.49 4.78 3h5jA1 SER 95 HB2 -0.07 -0.08 0.19 -0.04 3.95 3.95 3h5jA1 SER 95 HB3 -0.13 0.05 0.07 -0.04 3.93 3.88 3h5jA1 ARG 96 H -0.26 0.09 -0.06 -0.55 8.46 7.67 3h5jA1 ARG 96 HA -0.03 0.13 0.36 -0.75 4.34 4.06 3h5jA1 ARG 96 HB2 -0.03 0.00 -0.11 -0.04 1.90 1.72 3h5jA1 ARG 96 HB3 -0.04 -0.26 0.08 -0.04 1.80 1.54 3h5jA1 ARG 96 HG2 0.03 0.01 -0.24 -0.04 1.67 1.42 3h5jA1 ARG 96 HG3 0.04 0.00 0.05 -0.04 1.67 1.72 3h5jA1 ARG 96 HD2 0.00 -0.06 -0.04 -0.04 3.22 3.07 3h5jA1 ARG 96 HD3 0.02 0.01 -0.04 -0.04 3.22 3.16 3h5jA1 PHE 97 H 0.22 0.22 0.04 -0.55 8.34 8.27 3h5jA1 PHE 97 HA 0.13 0.23 0.88 -0.75 4.62 5.10 3h5jA1 PHE 97 HB2 0.13 -0.05 -0.08 -0.04 3.15 3.11 3h5jA1 PHE 97 HB3 0.29 0.14 -0.09 -0.04 3.06 3.35 3h5jA1 PHE 97 HD2 0.24 0.04 -0.16 -0.04 7.28 7.35 3h5jA1 PHE 97 HE2 0.05 0.03 -0.54 -0.04 7.38 6.88 3h5jA1 PHE 97 HZ -0.03 0.21 -0.37 -0.04 7.32 7.09 3h5jA1 GLY 98 H 0.19 0.53 -0.26 -0.55 8.43 8.34 3h5jA1 GLY 98 HA2 0.10 -0.04 0.55 -0.51 4.01 4.11 3h5jA1 GLY 98 HA3 0.11 0.44 0.21 -0.51 4.01 4.25 3h5jA1 ASP 99 H 0.08 0.14 0.19 -0.55 8.40 8.25 3h5jA1 ASP 99 HA 0.09 0.11 0.32 -0.75 4.63 4.39 3h5jA1 ASP 99 HB2 0.05 0.00 0.17 -0.04 2.71 2.88 3h5jA1 ASP 99 HB3 0.03 0.00 0.02 -0.04 2.70 2.71 3h5jA1 ILE 100 H 0.05 0.14 -0.08 -0.55 8.25 7.81 3h5jA1 ILE 100 HA -0.01 0.11 0.49 -0.75 4.18 4.02 3h5jA1 ILE 100 HB 0.03 0.08 0.15 -0.04 1.89 2.10 3h5jA1 ILE 100 HG12 -0.01 0.06 0.05 -0.04 1.49 1.54 3h5jA1 ILE 100 HG13 0.01 -0.10 0.04 -0.04 1.21 1.12 3h5jA1 ILE 100 HG23 -0.02 0.00 -0.05 -0.04 0.93 0.82 3h5jA1 ILE 100 HD13 -0.00 0.03 0.04 -0.04 0.88 0.91 3h5jA1 PHE 101 H 0.17 0.16 -0.25 -0.55 8.34 7.87 3h5jA1 PHE 101 HA -0.06 0.03 0.31 -0.75 4.62 4.15 3h5jA1 PHE 101 HB2 -0.03 -0.01 0.03 -0.04 3.15 3.09 3h5jA1 PHE 101 HB3 0.05 0.13 0.06 -0.04 3.06 3.26 3h5jA1 PHE 101 HD2 0.04 -0.02 -0.18 -0.04 7.28 7.08 3h5jA1 PHE 101 HE2 0.04 0.02 -0.26 -0.04 7.38 7.14 3h5jA1 PHE 101 HZ 0.19 0.07 -0.20 -0.04 7.32 7.35 3h5jA1 ARG 102 H 0.12 0.52 -0.28 -0.55 8.46 8.27 3h5jA1 ARG 102 HA -0.35 0.03 0.34 -0.75 4.34 3.60 3h5jA1 ARG 102 HB2 0.05 0.00 -0.01 -0.04 1.90 1.89 3h5jA1 ARG 102 HB3 0.03 0.00 0.11 -0.04 1.80 1.90 3h5jA1 ARG 102 HG2 -0.05 -0.02 -0.18 -0.04 1.67 1.38 3h5jA1 ARG 102 HG3 -0.18 -0.00 0.02 -0.04 1.67 1.47 3h5jA1 ARG 102 HD2 0.12 0.00 -0.05 -0.04 3.22 3.25 3h5jA1 ARG 102 HD3 0.05 -0.06 -0.02 -0.04 3.22 3.16 3h5jA1 GLY 103 H -0.07 0.55 -0.17 -0.55 8.43 8.19 3h5jA1 GLY 103 HA2 -0.08 -0.02 0.42 -0.51 4.01 3.82 3h5jA1 GLY 103 HA3 -0.07 0.04 0.30 -0.51 4.01 3.78 3h5jA1 ASN 104 H -0.18 0.54 -0.11 -0.55 8.53 8.23 3h5jA1 ASN 104 HA -0.13 0.03 0.36 -0.75 4.76 4.27 3h5jA1 ASN 104 HB2 -0.26 0.05 0.09 -0.04 2.88 2.72 3h5jA1 ASN 104 HB3 -0.22 -0.03 -0.05 -0.04 2.79 2.45 3h5jA1 ASN 104 HD21 -0.12 -0.04 -0.14 -0.04 7.03 6.69 3h5jA1 ASN 104 HD22 -0.15 -0.03 -0.29 -0.04 7.74 7.23 3h5jA1 ALA 105 H -0.47 0.58 -0.23 -0.55 8.40 7.73 3h5jA1 ALA 105 HA -0.28 -0.03 0.39 -0.75 4.34 3.67 3h5jA1 ALA 105 HB3 -0.56 0.03 0.01 -0.04 1.41 0.85 3h5jA1 GLY 106 H -0.21 0.38 -0.08 -0.55 8.43 7.97 3h5jA1 GLY 106 HA2 -0.15 0.10 0.41 -0.51 4.01 3.87 3h5jA1 GLY 106 HA3 -0.11 -0.08 0.34 -0.51 4.01 3.65 3h5jA1 LYS 107 H -0.11 0.35 -0.33 -0.55 8.42 7.78 3h5jA1 LYS 107 HA -0.08 0.06 0.64 -0.75 4.32 4.18 3h5jA1 LYS 107 HB2 -0.06 0.03 0.12 -0.04 1.87 1.92 3h5jA1 LYS 107 HB3 -0.03 0.01 0.07 -0.04 1.79 1.79 3h5jA1 LYS 107 HG2 -0.03 -0.04 0.01 -0.04 1.46 1.36 3h5jA1 LYS 107 HG3 -0.04 -0.00 -0.00 -0.04 1.46 1.37 3h5jA1 LYS 107 HD2 -0.05 -0.01 -0.14 -0.04 1.69 1.45 3h5jA1 LYS 107 HD3 -0.02 -0.01 -0.03 -0.04 1.68 1.58 3h5jA1 LYS 107 HE2 0.02 0.00 -0.03 -0.04 2.99 2.93 3h5jA1 LYS 107 HE3 -0.00 -0.05 -0.04 -0.04 2.99 2.85 3h5jA1 ALA 108 H -0.07 0.35 -0.27 -0.55 8.40 7.86 3h5jA1 ALA 108 HA 0.01 0.23 0.89 -0.75 4.34 4.72 3h5jA1 ALA 108 HB3 0.10 -0.04 0.04 -0.04 1.41 1.46 3h5jA1 GLY 109 H -0.06 0.20 -0.14 -0.55 8.43 7.88 3h5jA1 GLY 109 HA2 -0.02 0.01 0.27 -0.51 4.01 3.76 3h5jA1 GLY 109 HA3 0.01 0.15 0.68 -0.51 4.01 4.34 3h5jA1 LEU 110 H -0.08 0.40 -0.03 -0.55 8.37 8.12 3h5jA1 LEU 110 HA -0.01 0.26 0.71 -0.75 4.35 4.55 3h5jA1 LEU 110 HB2 0.01 0.09 -0.13 -0.04 1.64 1.56 3h5jA1 LEU 110 HB3 -0.12 -0.12 0.03 -0.04 1.64 1.39 3h5jA1 LEU 110 HG -0.06 -0.05 -0.60 -0.04 1.64 0.88 3h5jA1 LEU 110 HD13 0.08 0.06 -0.48 -0.04 0.93 0.56 3h5jA1 LEU 110 HD23 0.07 -0.03 -0.18 -0.04 0.89 0.71 3h5jA1 LEU 111 H -0.19 0.67 0.16 -0.55 8.37 8.46 3h5jA1 LEU 111 HA -0.35 0.05 0.59 -0.75 4.35 3.89 3h5jA1 LEU 111 HB2 -1.18 0.05 -0.00 -0.04 1.64 0.47 3h5jA1 LEU 111 HB3 -0.42 0.10 0.23 -0.04 1.64 1.50 3h5jA1 LEU 111 HG -0.42 -0.09 -0.41 -0.04 1.64 0.68 3h5jA1 LEU 111 HD13 -0.28 -0.01 -0.18 -0.04 0.93 0.42 3h5jA1 LEU 111 HD23 -0.50 -0.01 -0.18 -0.04 0.89 0.16 3h5jA1 ALA 112 H -0.28 0.22 0.06 -0.55 8.40 7.85 3h5jA1 ALA 112 HA -0.26 0.22 0.76 -0.75 4.34 4.31 3h5jA1 ALA 112 HB3 -0.89 -0.02 0.04 -0.04 1.41 0.50 3h5jA1 ALA 113 H -0.04 0.71 0.15 -0.55 8.40 8.67 3h5jA1 ALA 113 HA -0.07 0.16 0.68 -0.75 4.34 4.35 3h5jA1 ALA 113 HB3 -0.59 -0.00 -0.08 -0.04 1.41 0.70 3h5jA1 GLU 114 H 0.25 0.55 0.30 -0.55 8.60 9.16 3h5jA1 GLU 114 HA 0.16 0.34 0.78 -0.75 4.29 4.82 3h5jA1 GLU 114 HB2 0.29 -0.03 0.05 -0.04 2.09 2.36 3h5jA1 GLU 114 HB3 0.17 -0.04 0.22 -0.04 1.99 2.30 3h5jA1 GLU 114 HG2 0.06 -0.02 -0.21 -0.04 2.34 2.13 3h5jA1 GLU 114 HG3 0.05 -0.01 -0.20 -0.04 2.34 2.15 3h5jA1 VAL 115 H -0.02 0.54 0.23 -0.55 8.24 8.44 3h5jA1 VAL 115 HA 0.05 0.20 0.83 -0.75 4.13 4.46 3h5jA1 VAL 115 HB -0.08 -0.06 -0.11 -0.04 2.12 1.84 3h5jA1 VAL 115 HG13 -0.05 0.05 -0.22 -0.04 0.97 0.70 3h5jA1 VAL 115 HG23 0.06 0.05 -0.35 -0.04 0.95 0.66 3h5jA1 ALA 116 H -0.00 0.24 0.14 -0.55 8.40 8.23 3h5jA1 ALA 116 HA -0.03 0.10 0.42 -0.75 4.34 4.08 3h5jA1 ALA 116 HB3 -0.02 0.01 0.13 -0.04 1.41 1.49 3h5jA1 GLN 117 H -0.06 0.19 0.23 -0.55 8.47 8.29 3h5jA1 GLN 117 HA -0.17 0.09 0.32 -0.75 4.36 3.85 3h5jA1 GLN 117 HB2 -0.07 0.02 0.18 -0.04 2.15 2.23 3h5jA1 GLN 117 HB3 -0.05 0.01 0.16 -0.04 2.02 2.10 3h5jA1 GLN 117 HG2 -0.03 0.04 0.02 -0.04 2.40 2.40 3h5jA1 GLN 117 HG3 -0.06 0.02 -0.12 -0.04 2.39 2.20 3h5jA1 GLN 117 HE21 -0.38 0.07 -0.03 -0.04 6.97 6.59 3h5jA1 GLN 117 HE22 -0.03 0.03 -0.03 -0.04 7.69 7.62 3h5jA1 ASP 118 H -0.05 0.10 -0.11 -0.55 8.40 7.79 3h5jA1 ASP 118 HA -0.04 0.10 0.46 -0.75 4.63 4.40 3h5jA1 ASP 118 HB2 -0.03 -0.02 0.04 -0.04 2.71 2.66 3h5jA1 ASP 118 HB3 -0.02 0.07 -0.00 -0.04 2.70 2.71 3h5jA1 ASP 119 H -0.07 0.17 -0.42 -0.55 8.40 7.54 3h5jA1 ASP 119 HA -0.05 0.08 0.46 -0.75 4.63 4.36 3h5jA1 ASP 119 HB2 -0.06 0.11 0.07 -0.04 2.71 2.79 3h5jA1 ASP 119 HB3 -0.05 0.04 -0.06 -0.04 2.70 2.60 3h5jA1 VAL 120 H -0.20 0.42 -0.14 -0.55 8.24 7.77 3h5jA1 VAL 120 HA -0.41 0.04 0.35 -0.75 4.13 3.35 3h5jA1 VAL 120 HB -0.48 0.06 0.10 -0.04 2.12 1.76 3h5jA1 VAL 120 HG13 -1.41 0.01 -0.18 -0.04 0.97 -0.65 3h5jA1 VAL 120 HG23 -0.29 0.00 -0.21 -0.04 0.95 0.42 3h5jA1 GLU 121 H -0.23 0.50 -0.28 -0.55 8.60 8.05 3h5jA1 GLU 121 HA 0.07 0.00 0.31 -0.75 4.29 3.93 3h5jA1 GLU 121 HB2 -0.02 0.21 0.13 -0.04 2.09 2.37 3h5jA1 GLU 121 HB3 0.08 -0.03 -0.01 -0.04 1.99 1.99 3h5jA1 GLU 121 HG2 -0.10 0.22 0.08 -0.04 2.34 2.50 3h5jA1 GLU 121 HG3 0.01 -0.08 -0.01 -0.04 2.34 2.23 3h5jA1 LEU 122 H -0.06 0.37 -0.23 -0.55 8.37 7.90 3h5jA1 LEU 122 HA 0.03 0.02 0.47 -0.75 4.35 4.12 3h5jA1 LEU 122 HB2 -0.02 0.08 0.16 -0.04 1.64 1.82 3h5jA1 LEU 122 HB3 -0.01 0.06 -0.04 -0.04 1.64 1.61 3h5jA1 LEU 122 HG 0.01 -0.01 -0.04 -0.04 1.64 1.56 3h5jA1 LEU 122 HD13 0.01 -0.00 0.00 -0.04 0.93 0.90 3h5jA1 LEU 122 HD23 -0.00 -0.00 -0.03 -0.04 0.89 0.81 3h5jA1 LEU 123 H -0.09 0.59 -0.13 -0.55 8.37 8.18 3h5jA1 LEU 123 HA 0.01 0.01 0.43 -0.75 4.35 4.05 3h5jA1 LEU 123 HB2 -0.21 0.08 0.09 -0.04 1.64 1.56 3h5jA1 LEU 123 HB3 -0.05 -0.03 -0.10 -0.04 1.64 1.42 3h5jA1 LEU 123 HG -0.06 0.09 -0.05 -0.04 1.64 1.58 3h5jA1 LEU 123 HD13 -0.09 -0.02 -0.18 -0.04 0.93 0.59 3h5jA1 LEU 123 HD23 0.01 -0.01 -0.14 -0.04 0.89 0.71 3h5jA1 TRP 124 H -0.03 0.65 -0.17 -0.55 7.97 7.88 3h5jA1 TRP 124 HA -0.05 -0.00 0.36 -0.75 4.62 4.18 3h5jA1 TRP 124 HB2 -0.04 0.13 0.10 -0.04 3.23 3.39 3h5jA1 TRP 124 HB3 -0.05 -0.03 -0.11 -0.04 3.23 3.00 3h5jA1 TRP 124 HD1 -0.09 -0.04 -0.07 -0.04 7.22 6.98 3h5jA1 TRP 124 HE1 -0.11 0.41 -0.23 -0.04 10.20 10.24 3h5jA1 TRP 124 HE3 -0.04 0.03 -0.09 -0.04 7.59 7.45 3h5jA1 TRP 124 HZ2 -0.08 0.01 -0.45 -0.04 7.44 6.88 3h5jA1 TRP 124 HZ3 -0.04 -0.03 -0.09 -0.04 7.13 6.92 3h5jA1 TRP 124 HH2 -0.05 -0.10 -0.09 -0.04 7.19 6.91 3h5jA1 LYS 125 H 0.19 0.56 -0.15 -0.55 8.42 8.47 3h5jA1 LYS 125 HA 0.09 -0.01 0.42 -0.75 4.32 4.07 3h5jA1 LYS 125 HB2 0.08 0.12 0.19 -0.04 1.87 2.21 3h5jA1 LYS 125 HB3 0.06 -0.05 -0.02 -0.04 1.79 1.75 3h5jA1 LYS 125 HG2 0.08 -0.04 0.03 -0.04 1.46 1.49 3h5jA1 LYS 125 HG3 0.11 0.13 0.06 -0.04 1.46 1.72 3h5jA1 LYS 125 HD2 0.04 -0.01 -0.01 -0.04 1.69 1.68 3h5jA1 LYS 125 HD3 0.05 -0.04 -0.01 -0.04 1.68 1.64 3h5jA1 LYS 125 HE2 0.05 -0.00 -0.08 -0.04 2.99 2.92 3h5jA1 LYS 125 HE3 0.04 0.01 -0.02 -0.04 2.99 2.98 3h5jA1 LEU 126 H 0.08 0.56 -0.19 -0.55 8.37 8.27 3h5jA1 LEU 126 HA 0.06 0.00 0.36 -0.75 4.35 4.01 3h5jA1 LEU 126 HB2 0.06 0.08 0.10 -0.04 1.64 1.84 3h5jA1 LEU 126 HB3 0.05 -0.05 -0.07 -0.04 1.64 1.53 3h5jA1 LEU 126 HG 0.04 0.11 0.02 -0.04 1.64 1.78 3h5jA1 LEU 126 HD13 0.03 -0.02 -0.10 -0.04 0.93 0.79 3h5jA1 LEU 126 HD23 0.03 -0.02 -0.02 -0.04 0.89 0.84 3h5jA1 ILE 127 H 0.11 0.56 -0.10 -0.55 8.25 8.27 3h5jA1 ILE 127 HA 0.13 0.10 0.37 -0.75 4.18 4.03 3h5jA1 ILE 127 HB 0.25 0.04 0.03 -0.04 1.89 2.17 3h5jA1 ILE 127 HG12 0.15 0.19 0.09 -0.04 1.49 1.88 3h5jA1 ILE 127 HG13 0.08 -0.01 -0.18 -0.04 1.21 1.06 3h5jA1 ILE 127 HG23 0.12 -0.02 -0.06 -0.04 0.93 0.93 3h5jA1 ILE 127 HD13 0.13 -0.06 -0.39 -0.04 0.88 0.53 3h5jA1 GLU 128 H 0.11 0.57 -0.19 -0.55 8.60 8.53 3h5jA1 GLU 128 HA 0.15 0.04 0.53 -0.75 4.29 4.25 3h5jA1 GLU 128 HB2 0.05 0.06 0.10 -0.04 2.09 2.25 3h5jA1 GLU 128 HB3 0.02 -0.07 -0.00 -0.04 1.99 1.89 3h5jA1 GLU 128 HG2 -0.09 -0.03 0.04 -0.04 2.34 2.23 3h5jA1 GLU 128 HG3 -0.02 0.01 0.04 -0.04 2.34 2.33 3h5jA1 GLN 129 H 0.07 0.46 -0.18 -0.55 8.47 8.27 3h5jA1 GLN 129 HA 0.04 0.11 0.71 -0.75 4.36 4.46 3h5jA1 GLN 129 HB2 0.03 -0.07 0.14 -0.04 2.15 2.21 3h5jA1 GLN 129 HB3 0.03 -0.06 0.04 -0.04 2.02 1.99 3h5jA1 GLN 129 HG2 0.05 0.32 0.18 -0.04 2.40 2.91 3h5jA1 GLN 129 HG3 0.03 -0.03 -0.06 -0.04 2.39 2.29 3h5jA1 GLN 129 HE21 0.03 -0.10 -0.04 -0.04 6.97 6.82 3h5jA1 GLN 129 HE22 0.04 0.13 -0.13 -0.04 7.69 7.68 3h5jA1 SER 130 H 0.08 0.28 -0.38 -0.55 8.46 7.89 3h5jA1 SER 130 HA 0.02 0.19 0.86 -0.75 4.49 4.81 3h5jA1 SER 130 HB2 0.05 0.02 0.18 -0.04 3.95 4.16 3h5jA1 SER 130 HB3 0.02 -0.07 0.09 -0.04 3.93 3.94 3h5jA1 PRO 131 HA 0.05 0.13 0.52 -0.51 4.44 4.63 3h5jA1 PRO 131 HB2 -0.28 -0.03 0.14 -0.04 2.28 2.07 3h5jA1 PRO 131 HB3 -0.83 0.00 0.14 -0.04 2.02 1.29 3h5jA1 PRO 131 HG2 -0.04 -0.02 0.09 -0.04 2.03 2.01 3h5jA1 PRO 131 HG3 0.14 0.12 0.11 -0.04 2.03 2.36 3h5jA1 PRO 131 HD2 -0.02 0.03 0.05 -0.04 3.68 3.70 3h5jA1 PRO 131 HD3 0.04 0.21 -0.52 -0.04 3.65 3.34 3h5jA1 GLY 132 H -0.02 0.19 0.22 -0.55 8.43 8.28 3h5jA1 GLY 132 HA2 -0.04 -0.04 0.33 -0.51 4.01 3.76 3h5jA1 GLY 132 HA3 -0.06 0.15 0.83 -0.51 4.01 4.42 3h5jA1 LEU 133 H 0.05 0.65 0.05 -0.55 8.37 8.58 3h5jA1 LEU 133 HA 0.03 -0.07 0.47 -0.75 4.35 4.04 3h5jA1 LEU 133 HB2 0.05 0.17 0.15 -0.04 1.64 1.97 3h5jA1 LEU 133 HB3 0.09 -0.06 0.08 -0.04 1.64 1.71 3h5jA1 LEU 133 HG 0.05 0.16 -0.17 -0.04 1.64 1.65 3h5jA1 LEU 133 HD13 0.03 -0.05 0.06 -0.04 0.93 0.93 3h5jA1 LEU 133 HD23 0.06 -0.02 -0.18 -0.04 0.89 0.70 3h5jA1 GLU 134 H 0.03 0.05 0.23 -0.55 8.60 8.37 3h5jA1 GLU 134 HA 0.06 0.19 0.63 -0.75 4.29 4.41 3h5jA1 GLU 134 HB2 0.02 0.00 0.04 -0.04 2.09 2.11 3h5jA1 GLU 134 HB3 0.01 0.00 -0.10 -0.04 1.99 1.86 3h5jA1 GLU 134 HG2 0.02 0.01 -0.31 -0.04 2.34 2.02 3h5jA1 GLU 134 HG3 0.01 0.05 -0.00 -0.04 2.34 2.36 3h5jA1 ILE 135 H 0.07 0.69 0.38 -0.55 8.25 8.84 3h5jA1 ILE 135 HA 0.06 0.29 1.02 -0.75 4.18 4.80 3h5jA1 ILE 135 HB 0.10 -0.02 0.03 -0.04 1.89 1.96 3h5jA1 ILE 135 HG12 0.06 0.03 -0.12 -0.04 1.49 1.42 3h5jA1 ILE 135 HG13 0.09 0.02 -0.23 -0.04 1.21 1.05 3h5jA1 ILE 135 HG23 0.06 -0.01 -0.21 -0.04 0.93 0.73 3h5jA1 ILE 135 HD13 0.07 -0.01 -0.13 -0.04 0.88 0.77 3h5jA1 THR 136 H 0.06 0.66 0.36 -0.55 8.28 8.82 3h5jA1 THR 136 HA 0.06 0.37 1.23 -0.75 4.39 5.29 3h5jA1 THR 136 HB 0.06 -0.06 0.12 -0.04 4.32 4.40 3h5jA1 THR 136 HG23 0.06 -0.01 -0.25 -0.04 1.22 0.98 3h5jA1 ALA 137 H 0.17 0.72 0.33 -0.55 8.40 9.06 3h5jA1 ALA 137 HA 0.20 0.23 0.97 -0.75 4.34 4.99 3h5jA1 ALA 137 HB3 0.12 -0.00 -0.03 -0.04 1.41 1.46 3h5jA1 ASN 138 H 0.30 0.81 0.24 -0.55 8.53 9.33 3h5jA1 ASN 138 HA 0.23 0.16 0.97 -0.75 4.76 5.36 3h5jA1 ASN 138 HB2 0.12 0.05 0.00 -0.04 2.88 3.02 3h5jA1 ASN 138 HB3 0.14 -0.03 0.18 -0.04 2.79 3.03 3h5jA1 ASN 138 HD21 0.07 0.02 -0.03 -0.04 7.03 7.06 3h5jA1 ASN 138 HD22 0.07 0.04 -0.03 -0.04 7.74 7.78 3h5jA1 LEU 139 H 0.37 0.76 0.31 -0.55 8.37 9.26 3h5jA1 LEU 139 HA 0.38 0.04 0.51 -0.75 4.35 4.53 3h5jA1 LEU 139 HB2 0.32 -0.01 -0.04 -0.04 1.64 1.87 3h5jA1 LEU 139 HB3 0.32 0.16 0.14 -0.04 1.64 2.22 3h5jA1 LEU 139 HG 0.13 -0.01 -0.11 -0.04 1.64 1.61 3h5jA1 LEU 139 HD13 0.15 -0.04 0.00 -0.04 0.93 1.00 3h5jA1 LEU 139 HD23 -0.00 0.07 -0.00 -0.04 0.89 0.92 3h5jA1 GLN 140 H 0.17 0.19 0.03 -0.55 8.47 8.31 3h5jA1 GLN 140 HA 0.09 0.10 0.41 -0.75 4.36 4.21 3h5jA1 GLN 140 HB2 0.12 0.03 0.12 -0.04 2.15 2.38 3h5jA1 GLN 140 HB3 0.08 -0.06 0.04 -0.04 2.02 2.04 3h5jA1 GLN 140 HG2 0.05 0.03 -0.05 -0.04 2.40 2.38 3h5jA1 GLN 140 HG3 0.07 0.01 0.02 -0.04 2.39 2.45 3h5jA1 GLN 140 HE21 0.02 -0.01 -0.05 -0.04 6.97 6.89 3h5jA1 GLN 140 HE22 0.03 0.01 -0.06 -0.04 7.69 7.62 3h5jA1 ASP 141 H 0.06 0.02 -0.38 -0.55 8.40 7.56 3h5jA1 ASP 141 HA -0.01 0.20 0.65 -0.75 4.63 4.72 3h5jA1 ASP 141 HB2 0.04 -0.03 -0.03 -0.04 2.71 2.65 3h5jA1 ASP 141 HB3 0.00 0.03 0.03 -0.04 2.70 2.71 3h5jA1 ARG 142 H -0.07 0.15 -0.32 -0.55 8.46 7.66 3h5jA1 ARG 142 HA -1.07 0.02 0.32 -0.75 4.34 2.85 3h5jA1 ARG 142 HB2 -0.29 0.07 -0.02 -0.04 1.90 1.62 3h5jA1 ARG 142 HB3 -0.74 0.14 0.25 -0.04 1.80 1.40 3h5jA1 ARG 142 HG2 -0.35 -0.02 0.03 -0.04 1.67 1.29 3h5jA1 ARG 142 HG3 -0.16 0.14 -0.17 -0.04 1.67 1.43 3h5jA1 ARG 142 HD2 -0.14 -0.02 0.03 -0.04 3.22 3.04 3h5jA1 ARG 142 HD3 -0.17 -0.12 0.05 -0.04 3.22 2.95 3h5jA1 ILE 143 H 0.07 0.30 0.04 -0.55 8.25 8.11 3h5jA1 ILE 143 HA 0.09 0.20 0.90 -0.75 4.18 4.61 3h5jA1 ILE 143 HB 0.07 0.03 -0.08 -0.04 1.89 1.86 3h5jA1 ILE 143 HG12 0.04 -0.06 -0.20 -0.04 1.49 1.23 3h5jA1 ILE 143 HG13 0.10 -0.09 -0.14 -0.04 1.21 1.04 3h5jA1 ILE 143 HG23 -0.01 0.04 -0.27 -0.04 0.93 0.65 3h5jA1 ILE 143 HD13 0.04 0.00 -0.14 -0.04 0.88 0.74 3h5jA1 ILE 144 H 0.18 0.77 0.31 -0.55 8.25 8.95 3h5jA1 ILE 144 HA 0.15 0.34 0.97 -0.75 4.18 4.89 3h5jA1 ILE 144 HB 0.10 -0.02 0.07 -0.04 1.89 2.00 3h5jA1 ILE 144 HG12 0.28 0.00 -0.27 -0.04 1.49 1.46 3h5jA1 ILE 144 HG13 0.04 -0.04 -0.19 -0.04 1.21 0.98 3h5jA1 ILE 144 HG23 0.05 -0.00 -0.23 -0.04 0.93 0.71 3h5jA1 ILE 144 HD13 -0.09 0.00 -0.20 -0.04 0.88 0.54 3h5jA1 THR 145 H 0.08 0.59 0.34 -0.55 8.28 8.74 3h5jA1 THR 145 HA 0.05 0.34 1.13 -0.75 4.39 5.15 3h5jA1 THR 145 HB 0.05 -0.09 0.07 -0.04 4.32 4.31 3h5jA1 THR 145 HG23 0.03 0.00 -0.17 -0.04 1.22 1.04 3h5jA1 ALA 146 H 0.03 0.75 0.13 -0.55 8.40 8.77 3h5jA1 ALA 146 HA 0.04 0.25 0.79 -0.75 4.34 4.66 3h5jA1 ALA 146 HB3 0.04 -0.01 -0.01 -0.04 1.41 1.38 3h5jA1 ALA 147 H 0.03 0.20 0.11 -0.55 8.40 8.19 3h5jA1 ALA 147 HA 0.02 0.05 0.34 -0.75 4.34 4.00 3h5jA1 ALA 147 HB3 0.02 0.05 0.10 -0.04 1.41 1.54 3h5jA1 THR 148 H 0.02 0.12 0.20 -0.55 8.28 8.06 3h5jA1 THR 148 HA 0.02 0.17 0.67 -0.75 4.39 4.49 3h5jA1 THR 148 HB 0.01 -0.00 0.15 -0.04 4.32 4.44 3h5jA1 THR 148 HG23 0.01 -0.01 -0.05 -0.04 1.22 1.14 3h5jA1 VAL 149 H 0.02 0.46 -0.11 -0.55 8.24 8.07 3h5jA1 VAL 149 HA 0.02 0.09 0.89 -0.75 4.13 4.37 3h5jA1 VAL 149 HB 0.02 0.12 0.14 -0.04 2.12 2.36 3h5jA1 VAL 149 HG13 0.01 -0.01 -0.13 -0.04 0.97 0.80 3h5jA1 VAL 149 HG23 0.02 -0.02 -0.03 -0.04 0.95 0.87 3h5jA1 VAL 150 H 0.02 0.22 0.18 -0.55 8.24 8.11 3h5jA1 VAL 150 HA 0.04 0.32 1.03 -0.75 4.13 4.77 3h5jA1 VAL 150 HB 0.02 -0.03 0.09 -0.04 2.12 2.15 3h5jA1 VAL 150 HG13 0.03 -0.00 -0.14 -0.04 0.97 0.82 3h5jA1 VAL 150 HG23 0.02 0.02 -0.27 -0.04 0.95 0.68 3h5jA1 LEU 151 H 0.05 0.67 0.34 -0.55 8.37 8.88 3h5jA1 LEU 151 HA 0.02 0.18 0.99 -0.75 4.35 4.79 3h5jA1 LEU 151 HB2 0.06 -0.04 -0.08 -0.04 1.64 1.54 3h5jA1 LEU 151 HB3 0.03 0.00 0.00 -0.04 1.64 1.63 3h5jA1 LEU 151 HG 0.03 0.04 -0.34 -0.04 1.64 1.32 3h5jA1 LEU 151 HD13 0.00 -0.02 -0.18 -0.04 0.93 0.69 3h5jA1 LEU 151 HD23 0.00 0.01 -0.18 -0.04 0.89 0.69 3h5jA1 PRO 152 HA -0.01 0.30 0.75 -0.51 4.44 4.97 3h5jA1 PRO 152 HB2 -0.02 0.05 0.06 -0.04 2.28 2.33 3h5jA1 PRO 152 HB3 -0.02 0.05 0.15 -0.04 2.02 2.16 3h5jA1 PRO 152 HG2 0.02 -0.06 0.11 -0.04 2.03 2.05 3h5jA1 PRO 152 HG3 0.00 0.02 0.11 -0.04 2.03 2.13 3h5jA1 PRO 152 HD2 0.02 0.01 0.27 -0.04 3.68 3.94 3h5jA1 PRO 152 HD3 0.01 0.16 0.25 -0.04 3.65 4.03 3h5jA1 PHE 153 H -0.18 0.64 0.27 -0.55 8.34 8.52 3h5jA1 PHE 153 HA 0.02 0.23 0.75 -0.75 4.62 4.86 3h5jA1 PHE 153 HB2 0.04 -0.03 -0.13 -0.04 3.15 2.99 3h5jA1 PHE 153 HB3 0.02 -0.02 -0.23 -0.04 3.06 2.79 3h5jA1 PHE 153 HD2 0.03 0.02 -0.50 -0.04 7.28 6.79 3h5jA1 PHE 153 HE2 0.02 0.03 -0.25 -0.04 7.38 7.14 3h5jA1 PHE 153 HZ 0.02 -0.01 -0.21 -0.04 7.32 7.07 3h5jA1 LYS 154 H 0.25 0.60 0.34 -0.55 8.42 9.05 3h5jA1 LYS 154 HA 0.02 0.19 0.99 -0.75 4.32 4.77 3h5jA1 LYS 154 HB2 0.11 -0.02 0.11 -0.04 1.87 2.03 3h5jA1 LYS 154 HB3 0.07 -0.03 0.01 -0.04 1.79 1.79 3h5jA1 LYS 154 HG2 0.01 0.07 -0.04 -0.04 1.46 1.46 3h5jA1 LYS 154 HG3 0.04 -0.01 -0.22 -0.04 1.46 1.24 3h5jA1 LYS 154 HD2 0.05 -0.03 -0.04 -0.04 1.69 1.63 3h5jA1 LYS 154 HD3 0.03 -0.01 -0.02 -0.04 1.68 1.64 3h5jA1 LYS 154 HE2 0.01 0.03 -0.03 -0.04 2.99 2.96 3h5jA1 LYS 154 HE3 0.02 0.01 -0.06 -0.04 2.99 2.92 3h5jA1 ILE 155 H 0.06 0.37 0.24 -0.55 8.25 8.36 3h5jA1 ILE 155 HA 0.11 0.07 0.60 -0.75 4.18 4.21 3h5jA1 ILE 155 HB 0.27 0.11 -0.11 -0.04 1.89 2.12 3h5jA1 ILE 155 HG12 0.06 0.10 -0.05 -0.04 1.49 1.56 3h5jA1 ILE 155 HG13 0.03 -0.03 0.14 -0.04 1.21 1.31 3h5jA1 ILE 155 HG23 0.11 0.01 -0.11 -0.04 0.93 0.91 3h5jA1 ILE 155 HD13 0.00 0.01 -0.13 -0.04 0.88 0.72 3h5jA1 ASP 156 H 0.06 0.13 0.15 -0.55 8.40 8.19 3h5jA1 ASP 156 HA 0.07 0.17 0.71 -0.75 4.63 4.82 3h5jA1 ASP 156 HB2 0.11 -0.03 0.18 -0.04 2.71 2.93 3h5jA1 ASP 156 HB3 0.06 0.08 0.15 -0.04 2.70 2.95 3h5jA1 ASP 157 H 0.09 0.17 0.22 -0.55 8.40 8.33 3h5jA1 ASP 157 HA 0.05 0.17 0.31 -0.75 4.63 4.41 3h5jA1 ASP 157 HB2 -0.04 -0.03 0.14 -0.04 2.71 2.73 3h5jA1 ASP 157 HB3 -0.06 0.06 0.07 -0.04 2.70 2.73 3h5jA1 HIS 158 H 0.28 0.04 -0.09 -0.55 8.41 8.09 3h5jA1 HIS 158 HA 0.25 0.13 0.53 -0.75 4.63 4.79 3h5jA1 HIS 158 HB2 0.09 -0.08 0.08 -0.04 3.26 3.32 3h5jA1 HIS 158 HB3 0.21 0.09 -0.02 -0.04 3.20 3.44 3h5jA1 HIS 158 HD2 -0.07 0.05 0.01 -0.04 6.97 6.92 3h5jA1 HIS 158 HE1 -0.03 0.02 0.02 -0.04 7.75 7.71 3h5jA1 SER 159 H 0.17 0.01 -0.20 -0.55 8.46 7.89 3h5jA1 SER 159 HA 0.06 0.11 0.44 -0.75 4.49 4.35 3h5jA1 SER 159 HB2 0.03 0.05 0.08 -0.04 3.95 4.08 3h5jA1 SER 159 HB3 -0.03 0.07 0.03 -0.04 3.93 3.95 3h5jA1 ALA 160 H 0.10 0.41 -0.24 -0.55 8.40 8.12 3h5jA1 ALA 160 HA 0.03 0.05 0.40 -0.75 4.34 4.07 3h5jA1 ALA 160 HB3 0.08 0.03 0.04 -0.04 1.41 1.52 3h5jA1 TRP 161 H 0.28 0.52 -0.12 -0.55 7.97 8.10 3h5jA1 TRP 161 HA -0.00 0.01 0.47 -0.75 4.62 4.35 3h5jA1 TRP 161 HB2 -0.04 -0.03 0.14 -0.04 3.23 3.25 3h5jA1 TRP 161 HB3 -0.02 0.10 0.26 -0.04 3.23 3.52 3h5jA1 TRP 161 HD1 -0.00 -0.01 0.01 -0.04 7.22 7.18 3h5jA1 TRP 161 HE1 0.00 0.00 -0.04 -0.04 10.20 10.13 3h5jA1 TRP 161 HE3 0.05 0.11 0.09 -0.04 7.59 7.80 3h5jA1 TRP 161 HZ2 0.01 -0.00 -0.03 -0.04 7.44 7.38 3h5jA1 TRP 161 HZ3 0.07 -0.04 -0.02 -0.04 7.13 7.10 3h5jA1 TRP 161 HH2 0.03 -0.01 -0.02 -0.04 7.19 7.14 3h5jA1 ARG 162 H 0.04 0.52 -0.07 -0.55 8.46 8.39 3h5jA1 ARG 162 HA -0.82 -0.04 0.41 -0.75 4.34 3.14 3h5jA1 ARG 162 HB2 -0.13 0.09 0.12 -0.04 1.90 1.95 3h5jA1 ARG 162 HB3 -0.25 0.10 0.03 -0.04 1.80 1.63 3h5jA1 ARG 162 HG2 -0.69 -0.07 0.01 -0.04 1.67 0.88 3h5jA1 ARG 162 HG3 0.05 0.14 0.05 -0.04 1.67 1.87 3h5jA1 ARG 162 HD2 -0.01 -0.05 -0.16 -0.04 3.22 2.95 3h5jA1 ARG 162 HD3 -0.11 0.07 -0.05 -0.04 3.22 3.09 3h5jA1 LEU 163 H -0.09 0.51 -0.17 -0.55 8.37 8.08 3h5jA1 LEU 163 HA -0.09 0.11 0.55 -0.75 4.35 4.16 3h5jA1 LEU 163 HB2 -0.08 0.04 0.19 -0.04 1.64 1.75 3h5jA1 LEU 163 HB3 -0.09 -0.02 0.00 -0.04 1.64 1.49 3h5jA1 LEU 163 HG -0.12 0.11 0.09 -0.04 1.64 1.68 3h5jA1 LEU 163 HD13 -0.28 -0.04 -0.14 -0.04 0.93 0.43 3h5jA1 LEU 163 HD23 -0.16 0.04 -0.23 -0.04 0.89 0.50 3h5jA1 LEU 164 H -0.04 0.68 0.07 -0.55 8.37 8.53 3h5jA1 LEU 164 HA -0.27 0.22 0.47 -0.75 4.35 4.01 3h5jA1 LEU 164 HB2 0.06 0.02 0.16 -0.04 1.64 1.84 3h5jA1 LEU 164 HB3 0.10 -0.09 0.01 -0.04 1.64 1.62 3h5jA1 LEU 164 HG 0.05 0.10 0.13 -0.04 1.64 1.88 3h5jA1 LEU 164 HD13 0.11 -0.04 -0.09 -0.04 0.93 0.87 3h5jA1 LEU 164 HD23 0.12 0.04 0.07 -0.04 0.89 1.07 3h5jA1 GLU 165 H -0.17 0.51 -0.26 -0.55 8.60 8.14 3h5jA1 GLU 165 HA 0.00 0.07 0.51 -0.75 4.29 4.11 3h5jA1 GLU 165 HB2 -0.41 0.07 0.04 -0.04 2.09 1.74 3h5jA1 GLU 165 HB3 -0.11 -0.07 0.07 -0.04 1.99 1.84 3h5jA1 GLU 165 HG2 0.02 0.05 0.03 -0.04 2.34 2.39 3h5jA1 GLU 165 HG3 0.06 -0.09 -0.01 -0.04 2.34 2.26 3h5jA1 GLY 166 H -0.13 0.30 -0.46 -0.55 8.43 7.60 3h5jA1 GLY 166 HA2 -0.07 0.19 0.08 -0.51 4.01 3.70 3h5jA1 GLY 166 HA3 -0.05 -0.04 0.13 -0.51 4.01 3.55 3h5jA1 LEU 167 H -0.22 0.47 0.05 -0.55 8.37 8.12 3h5jA1 LEU 167 HA -0.14 0.03 0.06 -0.75 4.35 3.55 3h5jA1 LEU 167 HB2 -0.34 0.02 0.06 -0.04 1.64 1.34 3h5jA1 LEU 167 HB3 -0.24 -0.11 0.00 -0.04 1.64 1.25 3h5jA1 LEU 167 HG -0.55 0.08 -0.01 -0.04 1.64 1.11 3h5jA1 LEU 167 HD13 -1.14 -0.04 -0.05 -0.04 0.93 -0.34 3h5jA1 LEU 167 HD23 -0.18 0.02 -0.15 -0.04 0.89 0.54 3h5jA1 ASP 168 H -0.08 0.08 0.09 -0.55 8.40 7.94 3h5jA1 ASP 168 HA -0.06 0.27 0.61 -0.75 4.63 4.71 3h5jA1 ASP 168 HB2 -0.03 -0.09 0.10 -0.04 2.71 2.65 3h5jA1 ASP 168 HB3 -0.03 -0.01 0.09 -0.04 2.70 2.71