============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. HIS 2 0.900 -10.997 -0.027 4.825 -99.200 -91.000 PHE 3 1.000 -8.997 -2.022 12.338 -99.200 -91.000 PHE 4 1.000 -15.645 -4.536 9.138 -99.200 -91.000 TRP 14 1.040 -29.840 -21.367 24.722 -99.200 -91.000 TRP6 14 1.020 -30.873 -23.121 23.520 -99.200 -91.000 PHE 15 1.000 -35.218 -14.577 25.256 -99.200 -91.000 TRP 34 1.040 -36.403 -10.409 14.221 -99.200 -91.000 TRP6 34 1.020 -35.664 -10.570 16.465 -99.200 -91.000 TYR 57 0.840 -33.383 -13.056 10.265 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3h0wB1 ALA 4 HA 0.08 -0.12 0.23 -0.75 4.34 3.77 3h0wB1 ALA 4 HB3 0.04 -0.00 0.01 -0.04 1.41 1.42 3h0wB1 HIS 5 H 0.18 0.04 0.09 -0.55 8.41 8.17 3h0wB1 HIS 5 HA 0.09 0.07 0.49 -0.75 4.63 4.52 3h0wB1 HIS 5 HB2 0.05 0.00 0.11 -0.04 3.26 3.38 3h0wB1 HIS 5 HB3 0.06 -0.03 0.11 -0.04 3.20 3.29 3h0wB1 HIS 5 HD2 0.06 0.02 0.02 -0.04 6.97 7.02 3h0wB1 HIS 5 HE1 0.01 -0.03 -0.11 -0.04 7.75 7.58 3h0wB1 PHE 6 H -0.33 0.26 0.22 -0.55 8.34 7.95 3h0wB1 PHE 6 HA -0.14 0.07 0.60 -0.75 4.62 4.40 3h0wB1 PHE 6 HB2 -0.05 0.12 -0.15 -0.04 3.15 3.03 3h0wB1 PHE 6 HB3 -0.09 0.02 -0.01 -0.04 3.06 2.94 3h0wB1 PHE 6 HD2 -0.06 0.02 -0.10 -0.04 7.28 7.10 3h0wB1 PHE 6 HE2 -0.05 -0.02 -0.07 -0.04 7.38 7.19 3h0wB1 PHE 6 HZ -0.04 -0.05 -0.05 -0.04 7.32 7.14 3h0wB1 PHE 7 H -0.81 0.27 0.14 -0.55 8.34 7.38 3h0wB1 PHE 7 HA -0.39 0.18 0.82 -0.75 4.62 4.48 3h0wB1 PHE 7 HB2 -0.24 0.02 -0.10 -0.04 3.15 2.79 3h0wB1 PHE 7 HB3 -0.26 -0.03 0.04 -0.04 3.06 2.76 3h0wB1 PHE 7 HD2 -0.12 -0.05 -0.27 -0.04 7.28 6.80 3h0wB1 PHE 7 HE2 -0.05 0.01 -0.07 -0.04 7.38 7.24 3h0wB1 PHE 7 HZ -0.04 -0.01 -0.02 -0.04 7.32 7.21 3h0wB1 GLU 8 H -0.86 0.22 0.07 -0.55 8.60 7.48 3h0wB1 GLU 8 HA -0.30 0.05 0.71 -0.75 4.29 3.99 3h0wB1 GLU 8 HB2 0.04 0.00 0.08 -0.04 2.09 2.17 3h0wB1 GLU 8 HB3 -0.27 0.06 0.20 -0.04 1.99 1.93 3h0wB1 GLU 8 HG2 -0.01 0.04 0.01 -0.04 2.34 2.33 3h0wB1 GLU 8 HG3 -0.04 0.04 -0.12 -0.04 2.34 2.19 3h0wB1 GLY 9 H -0.03 0.19 0.18 -0.55 8.43 8.22 3h0wB1 GLY 9 HA2 0.25 0.09 0.42 -0.51 4.01 4.26 3h0wB1 GLY 9 HA3 0.09 -0.00 0.29 -0.51 4.01 3.87 3h0wB1 THR 10 H 0.01 -0.03 -0.12 -0.55 8.28 7.60 3h0wB1 THR 10 HA 0.02 -0.02 0.35 -0.75 4.39 3.99 3h0wB1 THR 10 HB 0.01 -0.00 0.03 -0.04 4.32 4.32 3h0wB1 THR 10 HG23 0.01 0.03 -0.08 -0.04 1.22 1.15 3h0wB1 GLU 11 H 0.01 0.04 0.18 -0.55 8.60 8.29 3h0wB1 GLU 11 HA 0.00 0.26 0.91 -0.75 4.29 4.71 3h0wB1 GLU 11 HB2 0.01 -0.08 -0.02 -0.04 2.09 1.96 3h0wB1 GLU 11 HB3 0.01 0.06 0.02 -0.04 1.99 2.04 3h0wB1 GLU 11 HG2 0.03 -0.03 0.00 -0.04 2.34 2.30 3h0wB1 GLU 11 HG3 0.04 0.28 -0.12 -0.04 2.34 2.49 3h0wB1 LYS 12 H -0.00 0.23 0.17 -0.55 8.42 8.26 3h0wB1 LYS 12 HA 0.00 0.10 0.71 -0.75 4.32 4.37 3h0wB1 LYS 12 HB2 -0.00 0.00 0.12 -0.04 1.87 1.94 3h0wB1 LYS 12 HB3 -0.00 0.01 0.02 -0.04 1.79 1.78 3h0wB1 LYS 12 HG2 -0.00 0.02 -0.07 -0.04 1.46 1.37 3h0wB1 LYS 12 HG3 -0.01 0.00 -0.03 -0.04 1.46 1.38 3h0wB1 LYS 12 HD2 -0.01 0.02 0.02 -0.04 1.69 1.68 3h0wB1 LYS 12 HD3 -0.00 -0.01 -0.01 -0.04 1.68 1.62 3h0wB1 LYS 12 HE2 -0.01 0.01 -0.00 -0.04 2.99 2.94 3h0wB1 LYS 12 HE3 -0.01 -0.02 -0.03 -0.04 2.99 2.89 3h0wB1 LEU 13 H 0.00 0.21 0.11 -0.55 8.37 8.14 3h0wB1 LEU 13 HA -0.00 0.18 0.97 -0.75 4.35 4.75 3h0wB1 LEU 13 HB2 0.00 0.01 -0.16 -0.04 1.64 1.46 3h0wB1 LEU 13 HB3 0.01 -0.01 0.06 -0.04 1.64 1.66 3h0wB1 LEU 13 HG 0.01 -0.02 -0.33 -0.04 1.64 1.26 3h0wB1 LEU 13 HD13 -0.01 -0.01 -0.02 -0.04 0.93 0.85 3h0wB1 LEU 13 HD23 0.01 -0.01 -0.07 -0.04 0.89 0.79 3h0wB1 LEU 14 H -0.01 0.25 0.12 -0.55 8.37 8.18 3h0wB1 LEU 14 HA 0.00 0.17 0.91 -0.75 4.35 4.68 3h0wB1 LEU 14 HB2 0.00 0.03 -0.11 -0.04 1.64 1.52 3h0wB1 LEU 14 HB3 -0.01 0.00 0.08 -0.04 1.64 1.67 3h0wB1 LEU 14 HG -0.00 -0.03 -0.32 -0.04 1.64 1.24 3h0wB1 LEU 14 HD13 0.01 -0.00 -0.02 -0.04 0.93 0.88 3h0wB1 LEU 14 HD23 0.03 0.00 -0.07 -0.04 0.89 0.80 3h0wB1 GLU 15 H 0.01 0.28 0.11 -0.55 8.60 8.46 3h0wB1 GLU 15 HA -0.05 0.15 0.78 -0.75 4.29 4.42 3h0wB1 GLU 15 HB2 0.02 0.03 -0.08 -0.04 2.09 2.01 3h0wB1 GLU 15 HB3 0.07 -0.01 0.06 -0.04 1.99 2.07 3h0wB1 GLU 15 HG2 0.10 -0.02 -0.31 -0.04 2.34 2.07 3h0wB1 GLU 15 HG3 -0.11 0.02 -0.00 -0.04 2.34 2.21 3h0wB1 VAL 16 H -0.12 0.26 0.09 -0.55 8.24 7.92 3h0wB1 VAL 16 HA -0.06 0.19 0.92 -0.75 4.13 4.43 3h0wB1 VAL 16 HB -0.17 -0.02 0.02 -0.04 2.12 1.90 3h0wB1 VAL 16 HG13 -0.76 0.01 -0.17 -0.04 0.97 0.00 3h0wB1 VAL 16 HG23 -0.05 0.00 -0.24 -0.04 0.95 0.62 3h0wB1 TRP 17 H 0.11 0.23 0.13 -0.55 7.97 7.89 3h0wB1 TRP 17 HA -0.01 0.12 0.87 -0.75 4.62 4.85 3h0wB1 TRP 17 HB2 -0.06 -0.01 0.14 -0.04 3.23 3.25 3h0wB1 TRP 17 HB3 -0.01 0.08 0.02 -0.04 3.23 3.28 3h0wB1 TRP 17 HD1 -0.04 -0.01 -0.17 -0.04 7.22 6.96 3h0wB1 TRP 17 HE1 -0.01 -0.00 -0.08 -0.04 10.20 10.07 3h0wB1 TRP 17 HE3 0.03 0.05 0.05 -0.04 7.59 7.68 3h0wB1 TRP 17 HZ2 0.01 -0.01 -0.02 -0.04 7.44 7.38 3h0wB1 TRP 17 HZ3 0.03 0.01 0.03 -0.04 7.13 7.15 3h0wB1 TRP 17 HH2 0.02 -0.01 0.01 -0.04 7.19 7.17 3h0wB1 PHE 18 H 0.31 0.13 0.12 -0.55 8.34 8.35 3h0wB1 PHE 18 HA 0.11 0.21 0.90 -0.75 4.62 5.08 3h0wB1 PHE 18 HB2 0.06 -0.03 0.02 -0.04 3.15 3.15 3h0wB1 PHE 18 HB3 0.06 0.03 0.02 -0.04 3.06 3.13 3h0wB1 PHE 18 HD2 0.02 0.02 -0.02 -0.04 7.28 7.26 3h0wB1 PHE 18 HE2 0.03 0.02 -0.05 -0.04 7.38 7.34 3h0wB1 PHE 18 HZ 0.05 0.01 -0.06 -0.04 7.32 7.28 3h0wB1 SER 19 H 0.26 0.31 0.22 -0.55 8.46 8.70 3h0wB1 SER 19 HA 0.14 0.11 0.56 -0.75 4.49 4.55 3h0wB1 SER 19 HB2 0.08 0.04 0.05 -0.04 3.95 4.08 3h0wB1 SER 19 HB3 0.12 0.10 -0.20 -0.04 3.93 3.90 3h0wB1 ARG 20 H 0.07 0.24 0.11 -0.55 8.46 8.33 3h0wB1 ARG 20 HA 0.06 0.12 0.96 -0.75 4.34 4.72 3h0wB1 ARG 20 HB2 0.05 -0.00 -0.03 -0.04 1.90 1.87 3h0wB1 ARG 20 HB3 0.04 0.04 0.09 -0.04 1.80 1.92 3h0wB1 ARG 20 HG2 0.03 -0.03 -0.34 -0.04 1.67 1.29 3h0wB1 ARG 20 HG3 0.03 -0.03 0.02 -0.04 1.67 1.65 3h0wB1 ARG 20 HD2 0.02 0.05 -0.02 -0.04 3.22 3.23 3h0wB1 ARG 20 HD3 0.02 -0.00 -0.04 -0.04 3.22 3.16 3h0wB1 GLN 21 H 0.04 0.13 0.11 -0.55 8.47 8.21 3h0wB1 GLN 21 HA 0.03 0.07 0.43 -0.75 4.36 4.14 3h0wB1 GLN 21 HB2 0.03 0.03 0.15 -0.04 2.15 2.32 3h0wB1 GLN 21 HB3 0.03 -0.15 0.21 -0.04 2.02 2.06 3h0wB1 GLN 21 HG2 0.02 -0.02 -0.06 -0.04 2.40 2.29 3h0wB1 GLN 21 HG3 0.02 0.04 0.01 -0.04 2.39 2.42 3h0wB1 GLN 21 HE21 0.01 0.01 0.01 -0.04 6.97 6.96 3h0wB1 GLN 21 HE22 0.01 -0.01 -0.00 -0.04 7.69 7.66 3h0wB1 GLN 22 H 0.02 0.03 -0.00 -0.55 8.47 7.97 3h0wB1 GLN 22 HA 0.02 0.00 0.09 -0.75 4.36 3.72 3h0wB1 GLN 22 HB2 0.02 0.05 0.43 -0.04 2.15 2.61 3h0wB1 GLN 22 HB3 0.02 -0.09 0.06 -0.04 2.02 1.96 3h0wB1 GLN 22 HG2 0.03 0.18 -0.71 -0.04 2.40 1.86 3h0wB1 GLN 22 HG3 0.02 -0.10 0.12 -0.04 2.39 2.39 3h0wB1 GLN 22 HE21 0.02 -0.05 -0.01 -0.04 6.97 6.89 3h0wB1 GLN 22 HE22 0.03 0.06 0.02 -0.04 7.69 7.75 3h0wB1 PRO 23 HA 0.01 0.14 0.21 -0.51 4.44 4.29 3h0wB1 PRO 23 HB2 0.01 0.01 0.06 -0.04 2.28 2.32 3h0wB1 PRO 23 HB3 0.01 0.05 0.06 -0.04 2.02 2.10 3h0wB1 PRO 23 HG2 0.01 0.03 -0.01 -0.04 2.03 2.02 3h0wB1 PRO 23 HG3 0.01 0.08 -0.02 -0.04 2.03 2.05 3h0wB1 PRO 23 HD2 0.02 -0.09 -0.09 -0.04 3.68 3.48 3h0wB1 PRO 23 HD3 0.02 0.32 -0.36 -0.04 3.65 3.58 3h0wB1 GLN 27 HA -0.00 -0.04 0.34 -0.75 4.36 3.90 3h0wB1 GLN 27 HB2 0.00 -0.01 0.04 -0.04 2.15 2.14 3h0wB1 GLN 27 HB3 -0.00 -0.03 0.05 -0.04 2.02 1.99 3h0wB1 GLN 27 HG2 0.00 0.06 -0.26 -0.04 2.40 2.17 3h0wB1 GLN 27 HG3 0.01 -0.03 -0.03 -0.04 2.39 2.29 3h0wB1 GLN 27 HE21 0.00 -0.03 -0.04 -0.04 6.97 6.87 3h0wB1 GLN 27 HE22 0.00 0.10 -0.05 -0.04 7.69 7.70 3h0wB1 GLY 28 H -0.01 0.12 0.06 -0.55 8.43 8.05 3h0wB1 GLY 28 HA2 -0.02 -0.03 0.37 -0.51 4.01 3.81 3h0wB1 GLY 28 HA3 -0.02 0.15 0.80 -0.51 4.01 4.44 3h0wB1 SER 29 H -0.03 0.11 0.14 -0.55 8.46 8.14 3h0wB1 SER 29 HA -0.01 0.15 0.43 -0.75 4.49 4.31 3h0wB1 SER 29 HB2 -0.01 0.06 0.08 -0.04 3.95 4.04 3h0wB1 SER 29 HB3 -0.02 0.02 0.13 -0.04 3.93 4.02 3h0wB1 GLY 30 H -0.01 0.03 -0.20 -0.55 8.43 7.70 3h0wB1 GLY 30 HA2 0.01 0.01 0.18 -0.51 4.01 3.70 3h0wB1 GLY 30 HA3 0.02 0.18 0.41 -0.51 4.01 4.10 3h0wB1 ASP 31 H -0.01 0.06 -0.25 -0.55 8.40 7.65 3h0wB1 ASP 31 HA 0.02 0.17 0.78 -0.75 4.63 4.85 3h0wB1 ASP 31 HB2 0.02 0.19 -0.31 -0.04 2.71 2.56 3h0wB1 ASP 31 HB3 0.01 -0.06 -0.04 -0.04 2.70 2.58 3h0wB1 LEU 32 H 0.02 0.26 0.12 -0.55 8.37 8.22 3h0wB1 LEU 32 HA -0.01 0.07 0.41 -0.75 4.35 4.06 3h0wB1 LEU 32 HB2 0.07 0.03 0.11 -0.04 1.64 1.81 3h0wB1 LEU 32 HB3 0.18 0.05 0.07 -0.04 1.64 1.90 3h0wB1 LEU 32 HG -0.01 -0.02 0.05 -0.04 1.64 1.62 3h0wB1 LEU 32 HD13 0.14 0.02 0.04 -0.04 0.93 1.09 3h0wB1 LEU 32 HD23 -0.33 0.00 -0.00 -0.04 0.89 0.51 3h0wB1 ARG 33 H 0.06 0.08 -0.29 -0.55 8.46 7.76 3h0wB1 ARG 33 HA 0.20 0.13 0.39 -0.75 4.34 4.30 3h0wB1 ARG 33 HB2 0.05 0.01 -0.04 -0.04 1.90 1.88 3h0wB1 ARG 33 HB3 0.08 0.04 0.05 -0.04 1.80 1.93 3h0wB1 ARG 33 HG2 0.09 -0.00 0.01 -0.04 1.67 1.72 3h0wB1 ARG 33 HG3 0.06 -0.09 0.02 -0.04 1.67 1.62 3h0wB1 ARG 33 HD2 0.03 0.03 -0.09 -0.04 3.22 3.16 3h0wB1 ARG 33 HD3 0.02 -0.02 -0.11 -0.04 3.22 3.08 3h0wB1 THR 34 H 0.03 0.31 -0.60 -0.55 8.28 7.47 3h0wB1 THR 34 HA 0.01 0.08 0.44 -0.75 4.39 4.17 3h0wB1 THR 34 HB -0.03 0.02 0.04 -0.04 4.32 4.30 3h0wB1 THR 34 HG23 -0.03 -0.02 0.02 -0.04 1.22 1.15 3h0wB1 ILE 35 H -0.01 0.36 -0.18 -0.55 8.25 7.87 3h0wB1 ILE 35 HA -0.23 0.01 0.44 -0.75 4.18 3.64 3h0wB1 ILE 35 HB -0.21 0.10 0.15 -0.04 1.89 1.89 3h0wB1 ILE 35 HG12 -0.31 -0.03 0.05 -0.04 1.49 1.15 3h0wB1 ILE 35 HG13 -0.14 -0.05 0.12 -0.04 1.21 1.10 3h0wB1 ILE 35 HG23 -1.32 0.00 -0.09 -0.04 0.93 -0.52 3h0wB1 ILE 35 HD13 -0.25 -0.01 0.05 -0.04 0.88 0.63 3h0wB1 PRO 36 HA -0.00 0.15 0.49 -0.51 4.44 4.57 3h0wB1 PRO 36 HB2 -0.10 -0.21 0.04 -0.04 2.28 1.97 3h0wB1 PRO 36 HB3 -0.04 0.04 0.15 -0.04 2.02 2.13 3h0wB1 PRO 36 HG2 -0.09 0.02 0.11 -0.04 2.03 2.03 3h0wB1 PRO 36 HG3 -0.07 0.18 0.14 -0.04 2.03 2.25 3h0wB1 PRO 36 HD2 -0.25 -0.01 0.22 -0.04 3.68 3.60 3h0wB1 PRO 36 HD3 -0.16 0.21 0.32 -0.04 3.65 3.97 3h0wB1 ARG 37 H 0.08 0.21 0.18 -0.55 8.46 8.37 3h0wB1 ARG 37 HA 0.34 0.12 0.41 -0.75 4.34 4.46 3h0wB1 ARG 37 HB2 0.19 0.08 0.12 -0.04 1.90 2.25 3h0wB1 ARG 37 HB3 0.09 -0.02 0.15 -0.04 1.80 1.98 3h0wB1 ARG 37 HG2 0.11 0.05 -0.04 -0.04 1.67 1.75 3h0wB1 ARG 37 HG3 0.10 -0.01 -0.30 -0.04 1.67 1.41 3h0wB1 ARG 37 HD2 0.22 -0.08 0.07 -0.04 3.22 3.39 3h0wB1 ARG 37 HD3 0.27 0.04 -0.01 -0.04 3.22 3.48 3h0wB1 SER 38 H 0.01 0.11 -0.12 -0.55 8.46 7.92 3h0wB1 SER 38 HA 0.02 0.10 0.39 -0.75 4.49 4.24 3h0wB1 SER 38 HB2 -0.02 0.06 0.03 -0.04 3.95 3.98 3h0wB1 SER 38 HB3 -0.00 0.03 0.09 -0.04 3.93 4.01 3h0wB1 GLU 39 H -0.15 0.21 -0.43 -0.55 8.60 7.68 3h0wB1 GLU 39 HA -0.13 0.08 0.51 -0.75 4.29 4.00 3h0wB1 GLU 39 HB2 -0.52 0.19 0.07 -0.04 2.09 1.79 3h0wB1 GLU 39 HB3 -0.39 0.00 0.02 -0.04 1.99 1.58 3h0wB1 GLU 39 HG2 -0.16 -0.10 -0.00 -0.04 2.34 2.03 3h0wB1 GLU 39 HG3 -0.24 0.04 0.05 -0.04 2.34 2.15 3h0wB1 TRP 40 H -0.12 0.36 -0.13 -0.55 7.97 7.53 3h0wB1 TRP 40 HA -0.08 0.04 0.43 -0.75 4.62 4.25 3h0wB1 TRP 40 HB2 -0.11 0.08 0.14 -0.04 3.23 3.31 3h0wB1 TRP 40 HB3 -0.21 -0.03 -0.00 -0.04 3.23 2.95 3h0wB1 TRP 40 HD1 -0.04 -0.07 -0.15 -0.04 7.22 6.92 3h0wB1 TRP 40 HE1 -0.00 0.11 -0.08 -0.04 10.20 10.18 3h0wB1 TRP 40 HE3 -0.10 -0.04 0.00 -0.04 7.59 7.42 3h0wB1 TRP 40 HZ2 -0.06 0.05 -0.01 -0.04 7.44 7.39 3h0wB1 TRP 40 HZ3 -0.06 -0.00 -0.03 -0.04 7.13 7.00 3h0wB1 TRP 40 HH2 -0.06 -0.02 -0.01 -0.04 7.19 7.05 3h0wB1 ASP 41 H 0.12 0.54 -0.16 -0.55 8.40 8.36 3h0wB1 ASP 41 HA 0.07 -0.00 0.40 -0.75 4.63 4.34 3h0wB1 ASP 41 HB2 0.04 0.11 0.15 -0.04 2.71 2.98 3h0wB1 ASP 41 HB3 0.04 0.00 0.01 -0.04 2.70 2.71 3h0wB1 ILE 42 H 0.02 0.37 -0.23 -0.55 8.25 7.85 3h0wB1 ILE 42 HA 0.01 0.04 0.44 -0.75 4.18 3.92 3h0wB1 ILE 42 HB -0.03 0.08 0.21 -0.04 1.89 2.11 3h0wB1 ILE 42 HG12 -0.01 -0.03 0.05 -0.04 1.49 1.46 3h0wB1 ILE 42 HG13 -0.01 0.13 0.12 -0.04 1.21 1.41 3h0wB1 ILE 42 HG23 -0.01 -0.01 -0.08 -0.04 0.93 0.78 3h0wB1 ILE 42 HD13 -0.03 -0.03 -0.01 -0.04 0.88 0.76 3h0wB1 LEU 43 H 0.04 0.56 -0.07 -0.55 8.37 8.36 3h0wB1 LEU 43 HA 0.04 0.00 0.40 -0.75 4.35 4.04 3h0wB1 LEU 43 HB2 0.06 0.01 0.13 -0.04 1.64 1.79 3h0wB1 LEU 43 HB3 0.22 0.08 0.19 -0.04 1.64 2.08 3h0wB1 LEU 43 HG 0.10 -0.03 0.01 -0.04 1.64 1.68 3h0wB1 LEU 43 HD13 0.28 -0.01 -0.02 -0.04 0.93 1.13 3h0wB1 LEU 43 HD23 0.15 -0.00 -0.26 -0.04 0.89 0.73 3h0wB1 LEU 44 H 0.09 0.61 -0.15 -0.55 8.37 8.37 3h0wB1 LEU 44 HA 0.04 -0.02 0.42 -0.75 4.35 4.03 3h0wB1 LEU 44 HB2 0.04 0.08 0.14 -0.04 1.64 1.86 3h0wB1 LEU 44 HB3 0.01 0.05 -0.02 -0.04 1.64 1.64 3h0wB1 LEU 44 HG 0.07 0.15 0.07 -0.04 1.64 1.89 3h0wB1 LEU 44 HD13 -0.07 -0.05 -0.14 -0.04 0.93 0.63 3h0wB1 LEU 44 HD23 -0.03 -0.02 -0.08 -0.04 0.89 0.72 3h0wB1 LYS 45 H 0.03 0.37 -0.40 -0.55 8.42 7.86 3h0wB1 LYS 45 HA 0.02 0.04 0.45 -0.75 4.32 4.08 3h0wB1 LYS 45 HB2 0.02 0.12 0.22 -0.04 1.87 2.19 3h0wB1 LYS 45 HB3 0.02 0.05 0.14 -0.04 1.79 1.96 3h0wB1 LYS 45 HG2 0.01 -0.02 0.00 -0.04 1.46 1.41 3h0wB1 LYS 45 HG3 0.02 -0.02 0.08 -0.04 1.46 1.50 3h0wB1 LYS 45 HD2 0.01 -0.01 0.02 -0.04 1.69 1.68 3h0wB1 LYS 45 HD3 0.01 -0.01 0.02 -0.04 1.68 1.66 3h0wB1 LYS 45 HE2 0.01 -0.01 -0.00 -0.04 2.99 2.95 3h0wB1 LYS 45 HE3 0.01 -0.01 0.00 -0.04 2.99 2.96 3h0wB1 ASP 46 H 0.02 0.34 -0.13 -0.55 8.40 8.08 3h0wB1 ASP 46 HA 0.01 0.05 0.45 -0.75 4.63 4.39 3h0wB1 ASP 46 HB2 0.02 0.13 0.11 -0.04 2.71 2.94 3h0wB1 ASP 46 HB3 0.01 -0.04 0.05 -0.04 2.70 2.69 3h0wB1 VAL 47 H 0.02 0.20 -0.32 -0.55 8.24 7.59 3h0wB1 VAL 47 HA 0.01 0.04 0.51 -0.75 4.13 3.93 3h0wB1 VAL 47 HB 0.01 0.11 0.08 -0.04 2.12 2.29 3h0wB1 VAL 47 HG13 0.00 -0.02 -0.04 -0.04 0.97 0.87 3h0wB1 VAL 47 HG23 0.02 0.01 -0.01 -0.04 0.95 0.94 3h0wB1 GLN 48 H 0.02 0.27 -0.40 -0.55 8.47 7.81 3h0wB1 GLN 48 HA 0.02 0.07 0.35 -0.75 4.36 4.04 3h0wB1 GLN 48 HB2 0.01 0.20 0.20 -0.04 2.15 2.52 3h0wB1 GLN 48 HB3 0.01 -0.12 0.23 -0.04 2.02 2.10 3h0wB1 GLN 48 HG2 0.01 -0.00 0.03 -0.04 2.40 2.39 3h0wB1 GLN 48 HG3 0.01 0.14 -0.34 -0.04 2.39 2.16 3h0wB1 GLN 48 HE21 0.00 -0.08 0.01 -0.04 6.97 6.87 3h0wB1 GLN 48 HE22 0.01 0.05 0.01 -0.04 7.69 7.71 3h0wB1 CYS 49 H 0.02 0.54 0.17 -0.55 8.50 8.68 3h0wB1 CYS 49 HA 0.03 0.12 0.67 -0.75 4.58 4.65 3h0wB1 CYS 49 HB2 0.02 -0.02 -0.01 -0.04 2.97 2.93 3h0wB1 CYS 49 HB3 0.02 0.09 -0.25 -0.04 2.97 2.78 3h0wB1 SER 50 H 0.02 0.54 0.37 -0.55 8.46 8.84 3h0wB1 SER 50 HA 0.02 0.11 0.67 -0.75 4.49 4.53 3h0wB1 SER 50 HB2 0.03 -0.05 0.09 -0.04 3.95 3.98 3h0wB1 SER 50 HB3 0.02 0.08 -0.22 -0.04 3.93 3.77 3h0wB1 ILE 51 H 0.03 0.13 0.13 -0.55 8.25 8.00 3h0wB1 ILE 51 HA 0.05 0.15 0.65 -0.75 4.18 4.26 3h0wB1 ILE 51 HB 0.08 -0.01 0.11 -0.04 1.89 2.03 3h0wB1 ILE 51 HG12 -0.03 0.03 -0.06 -0.04 1.49 1.39 3h0wB1 ILE 51 HG13 -0.02 -0.04 -0.04 -0.04 1.21 1.07 3h0wB1 ILE 51 HG23 0.20 0.01 -0.15 -0.04 0.93 0.96 3h0wB1 ILE 51 HD13 -0.01 -0.00 -0.06 -0.04 0.88 0.76 3h0wB1 ILE 52 H 0.04 0.60 0.42 -0.55 8.25 8.76 3h0wB1 ILE 52 HA 0.03 0.22 0.97 -0.75 4.18 4.64 3h0wB1 ILE 52 HB 0.01 -0.04 0.07 -0.04 1.89 1.89 3h0wB1 ILE 52 HG12 0.02 0.05 -0.28 -0.04 1.49 1.23 3h0wB1 ILE 52 HG13 0.01 -0.03 -0.20 -0.04 1.21 0.95 3h0wB1 ILE 52 HG23 0.02 0.01 -0.19 -0.04 0.93 0.73 3h0wB1 ILE 52 HD13 -0.00 -0.01 -0.13 -0.04 0.88 0.69 3h0wB1 SER 53 H 0.05 0.26 0.31 -0.55 8.46 8.53 3h0wB1 SER 53 HA 0.00 0.12 0.47 -0.75 4.49 4.32 3h0wB1 SER 53 HB2 -0.02 0.02 0.12 -0.04 3.95 4.03 3h0wB1 SER 53 HB3 -0.00 0.15 -0.13 -0.04 3.93 3.90 3h0wB1 VAL 54 H -0.05 0.28 0.19 -0.55 8.24 8.11 3h0wB1 VAL 54 HA -0.30 0.31 1.05 -0.75 4.13 4.44 3h0wB1 VAL 54 HB -0.11 -0.02 0.04 -0.04 2.12 1.98 3h0wB1 VAL 54 HG13 -0.62 -0.00 -0.13 -0.04 0.97 0.17 3h0wB1 VAL 54 HG23 0.06 -0.01 -0.22 -0.04 0.95 0.74 3h0wB1 THR 55 H -0.28 0.75 0.33 -0.55 8.28 8.54 3h0wB1 THR 55 HA -0.10 0.14 0.91 -0.75 4.39 4.58 3h0wB1 THR 55 HB -0.10 -0.03 0.09 -0.04 4.32 4.25 3h0wB1 THR 55 HG23 -0.05 0.00 -0.09 -0.04 1.22 1.04 3h0wB1 LYS 56 H -0.08 0.21 0.17 -0.55 8.42 8.17 3h0wB1 LYS 56 HA -0.09 0.19 1.20 -0.75 4.32 4.87 3h0wB1 LYS 56 HB2 -0.05 -0.01 0.08 -0.04 1.87 1.85 3h0wB1 LYS 56 HB3 -0.04 0.11 0.01 -0.04 1.79 1.84 3h0wB1 LYS 56 HG2 -0.12 0.00 -0.11 -0.04 1.46 1.19 3h0wB1 LYS 56 HG3 -0.12 -0.07 -0.22 -0.04 1.46 1.01 3h0wB1 LYS 56 HD2 -0.02 -0.00 -0.04 -0.04 1.69 1.58 3h0wB1 LYS 56 HD3 -0.01 0.05 -0.05 -0.04 1.68 1.63 3h0wB1 LYS 56 HE2 -0.02 0.00 -0.07 -0.04 2.99 2.86 3h0wB1 LYS 56 HE3 -0.04 -0.02 -0.08 -0.04 2.99 2.81 3h0wB1 THR 57 H -0.04 0.60 0.31 -0.55 8.28 8.61 3h0wB1 THR 57 HA -0.02 0.19 0.84 -0.75 4.39 4.65 3h0wB1 THR 57 HB -0.01 -0.10 0.19 -0.04 4.32 4.36 3h0wB1 THR 57 HG23 -0.03 0.02 -0.14 -0.04 1.22 1.04 3h0wB1 ASP 58 H -0.01 0.14 0.15 -0.55 8.40 8.14 3h0wB1 ASP 58 HA 0.00 0.12 0.38 -0.75 4.63 4.37 3h0wB1 ASP 58 HB2 0.00 -0.05 0.14 -0.04 2.71 2.77 3h0wB1 ASP 58 HB3 0.01 0.05 0.01 -0.04 2.70 2.73 3h0wB1 LYS 59 H 0.00 -0.01 -0.10 -0.55 8.42 7.76 3h0wB1 LYS 59 HA 0.01 0.24 0.83 -0.75 4.32 4.64 3h0wB1 LYS 59 HB2 0.01 -0.03 0.04 -0.04 1.87 1.84 3h0wB1 LYS 59 HB3 0.02 0.03 0.04 -0.04 1.79 1.83 3h0wB1 LYS 59 HG2 0.02 0.06 -0.03 -0.04 1.46 1.48 3h0wB1 LYS 59 HG3 0.01 -0.08 -0.05 -0.04 1.46 1.30 3h0wB1 LYS 59 HD2 0.02 -0.01 -0.00 -0.04 1.69 1.65 3h0wB1 LYS 59 HD3 0.03 0.02 0.00 -0.04 1.68 1.69 3h0wB1 LYS 59 HE2 0.03 0.01 -0.00 -0.04 2.99 2.98 3h0wB1 LYS 59 HE3 0.03 0.02 -0.01 -0.04 2.99 2.99 3h0wB1 GLN 60 H -0.01 0.07 -0.11 -0.55 8.47 7.87 3h0wB1 GLN 60 HA -0.01 0.13 0.53 -0.75 4.36 4.26 3h0wB1 GLN 60 HB2 -0.03 0.05 0.06 -0.04 2.15 2.19 3h0wB1 GLN 60 HB3 -0.02 0.14 -0.19 -0.04 2.02 1.91 3h0wB1 GLN 60 HG2 -0.01 -0.14 -0.14 -0.04 2.40 2.07 3h0wB1 GLN 60 HG3 -0.03 0.01 -0.27 -0.04 2.39 2.06 3h0wB1 GLN 60 HE21 -0.00 0.02 -0.06 -0.04 6.97 6.89 3h0wB1 GLN 60 HE22 -0.01 -0.06 -0.08 -0.04 7.69 7.51 3h0wB1 GLU 61 H -0.01 0.21 0.17 -0.55 8.60 8.43 3h0wB1 GLU 61 HA -0.11 0.20 1.07 -0.75 4.29 4.69 3h0wB1 GLU 61 HB2 0.05 -0.01 0.10 -0.04 2.09 2.19 3h0wB1 GLU 61 HB3 -0.20 0.03 0.02 -0.04 1.99 1.80 3h0wB1 GLU 61 HG2 -0.03 0.02 -0.12 -0.04 2.34 2.17 3h0wB1 GLU 61 HG3 0.01 -0.07 -0.14 -0.04 2.34 2.10 3h0wB1 ALA 62 H -0.21 0.79 0.39 -0.55 8.40 8.82 3h0wB1 ALA 62 HA -0.03 0.17 0.99 -0.75 4.34 4.72 3h0wB1 ALA 62 HB3 -0.07 0.01 0.00 -0.04 1.41 1.31 3h0wB1 TYR 63 H 0.12 0.25 0.19 -0.55 8.29 8.30 3h0wB1 TYR 63 HA -0.06 0.31 1.13 -0.75 4.56 5.18 3h0wB1 TYR 63 HB2 -0.14 -0.02 0.04 -0.04 3.06 2.90 3h0wB1 TYR 63 HB3 -0.08 0.04 0.02 -0.04 2.98 2.92 3h0wB1 TYR 63 HD2 -0.13 0.01 -0.09 -0.04 7.15 6.89 3h0wB1 TYR 63 HE2 -0.12 0.01 -0.11 -0.04 6.85 6.59 3h0wB1 VAL 64 H 0.04 0.46 0.30 -0.55 8.24 8.50 3h0wB1 VAL 64 HA 0.01 0.14 0.85 -0.75 4.13 4.38 3h0wB1 VAL 64 HB 0.01 -0.08 0.13 -0.04 2.12 2.13 3h0wB1 VAL 64 HG13 -0.00 0.04 -0.03 -0.04 0.97 0.94 3h0wB1 VAL 64 HG23 -0.01 0.00 -0.08 -0.04 0.95 0.82 3h0wB1 LEU 65 H 0.01 0.16 0.15 -0.55 8.37 8.14 3h0wB1 LEU 65 HA 0.02 0.24 1.02 -0.75 4.35 4.88 3h0wB1 LEU 65 HB2 0.01 -0.00 -0.03 -0.04 1.64 1.58 3h0wB1 LEU 65 HB3 0.01 0.02 0.04 -0.04 1.64 1.66 3h0wB1 LEU 65 HG -0.01 -0.01 -0.18 -0.04 1.64 1.41 3h0wB1 LEU 65 HD13 -0.04 0.01 -0.09 -0.04 0.93 0.77 3h0wB1 LEU 65 HD23 -0.04 -0.00 -0.33 -0.04 0.89 0.47 3h0wB1 SER 66 H 0.02 0.45 0.35 -0.55 8.46 8.73 3h0wB1 SER 66 HA 0.02 0.08 0.76 -0.75 4.49 4.60 3h0wB1 SER 66 HB2 0.01 0.00 -0.18 -0.04 3.95 3.74 3h0wB1 SER 66 HB3 0.02 0.01 -0.04 -0.04 3.93 3.87 3h0wB1 GLU 67 H 0.07 0.09 0.07 -0.55 8.60 8.28 3h0wB1 GLU 67 HA 0.05 0.28 0.69 -0.75 4.29 4.56 3h0wB1 GLU 67 HB2 0.15 0.00 0.07 -0.04 2.09 2.27 3h0wB1 GLU 67 HB3 0.19 -0.04 0.12 -0.04 1.99 2.22 3h0wB1 GLU 67 HG2 0.08 -0.04 0.10 -0.04 2.34 2.45 3h0wB1 GLU 67 HG3 0.05 0.26 0.16 -0.04 2.34 2.77