============================================================================= 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. TRP 5 1.040 -34.272 0.692 -2.758 -99.200 -91.000 TRP6 5 1.020 -34.189 2.209 -4.574 -99.200 -91.000 PHE 25 1.000 -37.673 3.925 -14.317 -99.200 -91.000 PHE 35 1.000 -23.007 10.726 -12.033 -99.200 -91.000 TYR 50 0.840 -27.305 27.881 -0.307 -99.200 -91.000 PHE 54 1.000 -33.839 34.032 6.498 -99.200 -91.000 HIS 65 0.900 -54.157 39.637 -1.010 -99.200 -91.000 PHE 84 1.000 -69.164 19.554 -2.900 -99.200 -91.000 PHE 85 1.000 -61.274 20.772 -7.256 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3h0lC1 VAL 2 HA -0.21 -0.11 0.23 -0.75 4.13 3.29 3h0lC1 VAL 2 HB -0.52 0.03 0.06 -0.04 2.12 1.65 3h0lC1 VAL 2 HG13 -0.53 0.03 -0.04 -0.04 0.97 0.40 3h0lC1 VAL 2 HG23 -1.18 -0.03 0.01 -0.04 0.95 -0.28 3h0lC1 ASP 3 H -0.03 0.05 0.10 -0.55 8.40 7.97 3h0lC1 ASP 3 HA 0.04 0.13 0.21 -0.75 4.63 4.26 3h0lC1 ASP 3 HB2 0.16 -0.01 0.14 -0.04 2.71 2.96 3h0lC1 ASP 3 HB3 0.11 -0.26 0.15 -0.04 2.70 2.66 3h0lC1 ARG 4 H 0.07 0.17 0.20 -0.55 8.46 8.34 3h0lC1 ARG 4 HA 0.11 0.20 0.70 -0.75 4.34 4.59 3h0lC1 ARG 4 HB2 0.05 0.07 0.16 -0.04 1.90 2.14 3h0lC1 ARG 4 HB3 0.05 -0.04 0.11 -0.04 1.80 1.88 3h0lC1 ARG 4 HG2 0.05 -0.03 -0.08 -0.04 1.67 1.57 3h0lC1 ARG 4 HG3 0.05 0.04 0.03 -0.04 1.67 1.76 3h0lC1 ARG 4 HD2 0.03 0.03 0.01 -0.04 3.22 3.24 3h0lC1 ARG 4 HD3 0.03 -0.00 -0.02 -0.04 3.22 3.19 3h0lC1 GLU 5 H 0.09 0.10 0.04 -0.55 8.60 8.28 3h0lC1 GLU 5 HA 0.06 0.10 0.37 -0.75 4.29 4.07 3h0lC1 GLU 5 HB2 0.07 0.01 0.13 -0.04 2.09 2.25 3h0lC1 GLU 5 HB3 0.11 -0.01 0.03 -0.04 1.99 2.07 3h0lC1 GLU 5 HG2 0.05 0.01 -0.04 -0.04 2.34 2.31 3h0lC1 GLU 5 HG3 0.04 0.03 0.04 -0.04 2.34 2.40 3h0lC1 TRP 6 H 0.29 0.01 -0.44 -0.55 7.97 7.29 3h0lC1 TRP 6 HA 0.01 0.08 0.37 -0.75 4.62 4.32 3h0lC1 TRP 6 HB2 0.01 -0.10 0.06 -0.04 3.23 3.16 3h0lC1 TRP 6 HB3 0.02 0.23 -0.02 -0.04 3.23 3.42 3h0lC1 TRP 6 HD1 0.01 -0.02 -0.00 -0.04 7.22 7.16 3h0lC1 TRP 6 HE1 0.00 0.03 -0.03 -0.04 10.20 10.17 3h0lC1 TRP 6 HE3 0.03 0.05 -0.24 -0.04 7.59 7.38 3h0lC1 TRP 6 HZ2 0.00 0.02 -0.04 -0.04 7.44 7.38 3h0lC1 TRP 6 HZ3 0.01 0.02 -0.07 -0.04 7.13 7.05 3h0lC1 TRP 6 HH2 -0.01 0.02 -0.05 -0.04 7.19 7.10 3h0lC1 VAL 7 H 0.40 0.40 -0.20 -0.55 8.24 8.29 3h0lC1 VAL 7 HA 0.17 0.04 0.33 -0.75 4.13 3.91 3h0lC1 VAL 7 HB 0.18 0.07 0.17 -0.04 2.12 2.50 3h0lC1 VAL 7 HG13 0.19 -0.01 -0.11 -0.04 0.97 1.00 3h0lC1 VAL 7 HG23 0.36 0.11 0.03 -0.04 0.95 1.41 3h0lC1 LEU 8 H 0.07 0.53 -0.21 -0.55 8.37 8.21 3h0lC1 LEU 8 HA 0.01 0.03 0.45 -0.75 4.35 4.08 3h0lC1 LEU 8 HB2 0.03 0.07 0.10 -0.04 1.64 1.80 3h0lC1 LEU 8 HB3 0.00 -0.01 -0.02 -0.04 1.64 1.57 3h0lC1 LEU 8 HG 0.04 0.03 0.00 -0.04 1.64 1.67 3h0lC1 LEU 8 HD13 0.02 -0.02 -0.05 -0.04 0.93 0.85 3h0lC1 LEU 8 HD23 0.02 -0.00 -0.00 -0.04 0.89 0.86 3h0lC1 LYS 9 H -0.06 0.49 -0.15 -0.55 8.42 8.15 3h0lC1 LYS 9 HA -0.08 0.03 0.51 -0.75 4.32 4.02 3h0lC1 LYS 9 HB2 -0.06 -0.01 0.13 -0.04 1.87 1.89 3h0lC1 LYS 9 HB3 -0.18 0.09 0.21 -0.04 1.79 1.87 3h0lC1 LYS 9 HG2 -0.16 0.00 -0.23 -0.04 1.46 1.03 3h0lC1 LYS 9 HG3 -0.08 -0.03 0.04 -0.04 1.46 1.35 3h0lC1 LYS 9 HD2 -0.07 -0.00 -0.03 -0.04 1.69 1.54 3h0lC1 LYS 9 HD3 -0.04 -0.03 -0.02 -0.04 1.68 1.55 3h0lC1 LYS 9 HE2 -0.20 -0.02 0.02 -0.04 2.99 2.75 3h0lC1 LYS 9 HE3 -0.35 0.03 -0.06 -0.04 2.99 2.57 3h0lC1 ILE 10 H -0.37 0.61 -0.06 -0.55 8.25 7.88 3h0lC1 ILE 10 HA -0.30 0.04 0.45 -0.75 4.18 3.62 3h0lC1 ILE 10 HB -0.59 0.08 0.10 -0.04 1.89 1.44 3h0lC1 ILE 10 HG12 -1.42 0.19 0.04 -0.04 1.49 0.26 3h0lC1 ILE 10 HG13 -1.98 -0.03 -0.04 -0.04 1.21 -0.87 3h0lC1 ILE 10 HG23 -0.32 -0.01 -0.08 -0.04 0.93 0.48 3h0lC1 ILE 10 HD13 -0.50 -0.01 -0.04 -0.04 0.88 0.28 3h0lC1 ALA 11 H -0.12 0.51 -0.15 -0.55 8.40 8.09 3h0lC1 ALA 11 HA -0.05 0.02 0.37 -0.75 4.34 3.92 3h0lC1 ALA 11 HB3 0.01 0.03 0.13 -0.04 1.41 1.54 3h0lC1 LYS 12 H -0.07 0.42 -0.29 -0.55 8.42 7.93 3h0lC1 LYS 12 HA -0.03 0.01 0.46 -0.75 4.32 4.01 3h0lC1 LYS 12 HB2 -0.04 0.19 0.23 -0.04 1.87 2.21 3h0lC1 LYS 12 HB3 -0.05 0.07 0.14 -0.04 1.79 1.91 3h0lC1 LYS 12 HG2 -0.03 -0.02 0.02 -0.04 1.46 1.40 3h0lC1 LYS 12 HG3 -0.02 -0.04 0.04 -0.04 1.46 1.40 3h0lC1 LYS 12 HD2 -0.03 0.00 0.03 -0.04 1.69 1.65 3h0lC1 LYS 12 HD3 -0.03 0.01 -0.04 -0.04 1.68 1.58 3h0lC1 LYS 12 HE2 -0.02 -0.01 -0.01 -0.04 2.99 2.92 3h0lC1 LYS 12 HE3 -0.01 -0.02 -0.00 -0.04 2.99 2.91 3h0lC1 LEU 13 H -0.09 0.44 -0.10 -0.55 8.37 8.08 3h0lC1 LEU 13 HA -0.05 -0.00 0.36 -0.75 4.35 3.90 3h0lC1 LEU 13 HB2 -0.11 0.16 0.18 -0.04 1.64 1.84 3h0lC1 LEU 13 HB3 -0.07 -0.03 -0.01 -0.04 1.64 1.49 3h0lC1 LEU 13 HG -0.09 0.10 0.11 -0.04 1.64 1.72 3h0lC1 LEU 13 HD13 -0.11 -0.03 0.00 -0.04 0.93 0.76 3h0lC1 LEU 13 HD23 -0.05 -0.02 0.03 -0.04 0.89 0.82 3h0lC1 ALA 14 H -0.07 0.31 -0.43 -0.55 8.40 7.66 3h0lC1 ALA 14 HA -0.04 0.06 0.48 -0.75 4.34 4.09 3h0lC1 ALA 14 HB3 -0.05 -0.02 0.04 -0.04 1.41 1.34 3h0lC1 ARG 15 H -0.03 0.45 -0.46 -0.55 8.46 7.87 3h0lC1 ARG 15 HA -0.02 0.01 0.32 -0.75 4.34 3.90 3h0lC1 ARG 15 HB2 -0.02 0.12 0.04 -0.04 1.90 2.00 3h0lC1 ARG 15 HB3 -0.01 -0.10 0.18 -0.04 1.80 1.82 3h0lC1 ARG 15 HG2 -0.02 0.10 -0.14 -0.04 1.67 1.56 3h0lC1 ARG 15 HG3 -0.02 -0.07 -0.01 -0.04 1.67 1.53 3h0lC1 ARG 15 HD2 -0.01 -0.10 0.03 -0.04 3.22 3.10 3h0lC1 ARG 15 HD3 -0.02 0.28 0.11 -0.04 3.22 3.56 3h0lC1 LEU 16 H -0.01 0.70 -0.01 -0.55 8.37 8.50 3h0lC1 LEU 16 HA 0.01 0.14 0.70 -0.75 4.35 4.46 3h0lC1 LEU 16 HB2 0.02 -0.06 0.09 -0.04 1.64 1.65 3h0lC1 LEU 16 HB3 0.05 -0.08 -0.08 -0.04 1.64 1.49 3h0lC1 LEU 16 HG -0.00 0.12 -0.32 -0.04 1.64 1.40 3h0lC1 LEU 16 HD13 0.02 -0.03 -0.05 -0.04 0.93 0.83 3h0lC1 LEU 16 HD23 0.02 0.03 -0.01 -0.04 0.89 0.90 3h0lC1 GLU 17 H 0.01 0.22 -0.06 -0.55 8.60 8.22 3h0lC1 GLU 17 HA 0.01 0.13 0.78 -0.75 4.29 4.46 3h0lC1 GLU 17 HB2 0.00 0.04 0.04 -0.04 2.09 2.12 3h0lC1 GLU 17 HB3 0.01 -0.02 0.15 -0.04 1.99 2.08 3h0lC1 GLU 17 HG2 0.00 0.06 -0.14 -0.04 2.34 2.23 3h0lC1 GLU 17 HG3 0.00 0.01 -0.00 -0.04 2.34 2.31 3h0lC1 LEU 18 H 0.02 0.24 -0.06 -0.55 8.37 8.02 3h0lC1 LEU 18 HA 0.02 0.03 0.32 -0.75 4.35 3.97 3h0lC1 LEU 18 HB2 0.03 0.00 0.02 -0.04 1.64 1.65 3h0lC1 LEU 18 HB3 0.01 -0.04 -0.06 -0.04 1.64 1.51 3h0lC1 LEU 18 HG 0.08 0.10 -0.09 -0.04 1.64 1.70 3h0lC1 LEU 18 HD13 0.18 -0.00 -0.15 -0.04 0.93 0.92 3h0lC1 LEU 18 HD23 0.19 -0.01 -0.10 -0.04 0.89 0.93 3h0lC1 LYS 19 H -0.03 0.10 0.20 -0.55 8.42 8.14 3h0lC1 LYS 19 HA -0.02 0.19 0.69 -0.75 4.32 4.44 3h0lC1 LYS 19 HB2 -0.04 -0.02 0.18 -0.04 1.87 1.95 3h0lC1 LYS 19 HB3 -0.03 -0.09 0.11 -0.04 1.79 1.73 3h0lC1 LYS 19 HG2 -0.01 0.02 0.08 -0.04 1.46 1.51 3h0lC1 LYS 19 HG3 -0.01 0.13 0.02 -0.04 1.46 1.56 3h0lC1 LYS 19 HD2 -0.02 -0.02 0.06 -0.04 1.69 1.67 3h0lC1 LYS 19 HD3 -0.02 -0.01 0.05 -0.04 1.68 1.65 3h0lC1 LYS 19 HE2 -0.01 0.01 0.02 -0.04 2.99 2.98 3h0lC1 LYS 19 HE3 -0.00 0.06 0.03 -0.04 2.99 3.03 3h0lC1 GLU 20 H -0.02 0.22 0.15 -0.55 8.60 8.41 3h0lC1 GLU 20 HA -0.02 0.09 0.23 -0.75 4.29 3.84 3h0lC1 GLU 20 HB2 -0.01 0.06 0.14 -0.04 2.09 2.24 3h0lC1 GLU 20 HB3 -0.02 0.01 0.07 -0.04 1.99 2.01 3h0lC1 GLU 20 HG2 -0.01 0.04 0.01 -0.04 2.34 2.34 3h0lC1 GLU 20 HG3 -0.01 -0.02 0.02 -0.04 2.34 2.28 3h0lC1 GLU 21 H -0.05 0.08 -0.21 -0.55 8.60 7.88 3h0lC1 GLU 21 HA -0.06 0.11 0.50 -0.75 4.29 4.09 3h0lC1 GLU 21 HB2 -0.08 -0.01 0.01 -0.04 2.09 1.97 3h0lC1 GLU 21 HB3 -0.07 0.06 0.04 -0.04 1.99 1.98 3h0lC1 GLU 21 HG2 -0.04 0.08 0.03 -0.04 2.34 2.37 3h0lC1 GLU 21 HG3 -0.03 0.02 0.03 -0.04 2.34 2.32 3h0lC1 GLU 22 H -0.13 0.24 -0.21 -0.55 8.60 7.95 3h0lC1 GLU 22 HA -0.51 0.05 0.44 -0.75 4.29 3.52 3h0lC1 GLU 22 HB2 -0.17 0.11 0.16 -0.04 2.09 2.15 3h0lC1 GLU 22 HB3 -0.60 0.03 0.00 -0.04 1.99 1.38 3h0lC1 GLU 22 HG2 -0.36 0.05 0.03 -0.04 2.34 2.02 3h0lC1 GLU 22 HG3 -0.17 -0.08 0.06 -0.04 2.34 2.10 3h0lC1 ILE 23 H -0.08 0.40 -0.12 -0.55 8.25 7.90 3h0lC1 ILE 23 HA 0.06 0.04 0.33 -0.75 4.18 3.85 3h0lC1 ILE 23 HB -0.00 0.11 0.05 -0.04 1.89 2.00 3h0lC1 ILE 23 HG12 0.04 -0.01 -0.07 -0.04 1.49 1.41 3h0lC1 ILE 23 HG13 -0.01 0.06 -0.16 -0.04 1.21 1.06 3h0lC1 ILE 23 HG23 0.05 -0.00 -0.06 -0.04 0.93 0.88 3h0lC1 ILE 23 HD13 0.01 0.01 -0.11 -0.04 0.88 0.75 3h0lC1 GLU 24 H -0.05 0.30 -0.38 -0.55 8.60 7.92 3h0lC1 GLU 24 HA 0.02 0.09 0.51 -0.75 4.29 4.16 3h0lC1 GLU 24 HB2 -0.03 0.09 0.15 -0.04 2.09 2.26 3h0lC1 GLU 24 HB3 -0.01 -0.00 0.02 -0.04 1.99 1.95 3h0lC1 GLU 24 HG2 0.00 -0.01 0.02 -0.04 2.34 2.32 3h0lC1 GLU 24 HG3 0.00 -0.04 -0.02 -0.04 2.34 2.23 3h0lC1 VAL 25 H -0.09 0.40 0.03 -0.55 8.24 8.02 3h0lC1 VAL 25 HA 0.01 0.04 0.54 -0.75 4.13 3.96 3h0lC1 VAL 25 HB -0.27 0.02 0.19 -0.04 2.12 2.03 3h0lC1 VAL 25 HG13 0.05 -0.01 -0.02 -0.04 0.97 0.94 3h0lC1 VAL 25 HG23 -0.07 0.08 0.10 -0.04 0.95 1.01 3h0lC1 PHE 26 H -0.04 0.84 -0.02 -0.55 8.34 8.56 3h0lC1 PHE 26 HA 0.05 -0.03 0.38 -0.75 4.62 4.26 3h0lC1 PHE 26 HB2 0.07 0.11 0.03 -0.04 3.15 3.31 3h0lC1 PHE 26 HB3 0.10 -0.03 0.05 -0.04 3.06 3.15 3h0lC1 PHE 26 HD2 0.04 -0.03 -0.12 -0.04 7.28 7.13 3h0lC1 PHE 26 HE2 0.02 0.00 -0.04 -0.04 7.38 7.32 3h0lC1 PHE 26 HZ 0.02 0.02 -0.02 -0.04 7.32 7.29 3h0lC1 GLN 27 H 0.14 0.27 -0.54 -0.55 8.47 7.79 3h0lC1 GLN 27 HA 0.13 0.06 0.57 -0.75 4.36 4.36 3h0lC1 GLN 27 HB2 0.06 0.21 0.22 -0.04 2.15 2.59 3h0lC1 GLN 27 HB3 0.04 0.01 -0.00 -0.04 2.02 2.03 3h0lC1 GLN 27 HG2 0.13 0.00 0.06 -0.04 2.40 2.54 3h0lC1 GLN 27 HG3 0.09 0.43 0.20 -0.04 2.39 3.06 3h0lC1 GLN 27 HE21 0.04 -0.10 0.00 -0.04 6.97 6.87 3h0lC1 GLN 27 HE22 0.06 0.01 -0.05 -0.04 7.69 7.66 3h0lC1 LYS 28 H 0.06 0.34 -0.04 -0.55 8.42 8.23 3h0lC1 LYS 28 HA 0.01 0.12 0.58 -0.75 4.32 4.27 3h0lC1 LYS 28 HB2 0.02 0.04 0.16 -0.04 1.87 2.04 3h0lC1 LYS 28 HB3 0.03 0.02 0.15 -0.04 1.79 1.95 3h0lC1 LYS 28 HG2 0.00 -0.04 0.01 -0.04 1.46 1.39 3h0lC1 LYS 28 HG3 0.00 0.01 0.05 -0.04 1.46 1.48 3h0lC1 LYS 28 HD2 0.00 -0.00 0.02 -0.04 1.69 1.66 3h0lC1 LYS 28 HD3 0.01 -0.01 -0.02 -0.04 1.68 1.62 3h0lC1 LYS 28 HE2 -0.01 0.01 -0.00 -0.04 2.99 2.95 3h0lC1 LYS 28 HE3 -0.00 -0.01 -0.00 -0.04 2.99 2.94 3h0lC1 GLN 29 H 0.10 0.61 0.11 -0.55 8.47 8.74 3h0lC1 GLN 29 HA 0.03 0.03 0.38 -0.75 4.36 4.04 3h0lC1 GLN 29 HB2 0.19 0.02 0.10 -0.04 2.15 2.42 3h0lC1 GLN 29 HB3 0.07 -0.01 0.02 -0.04 2.02 2.05 3h0lC1 GLN 29 HG2 0.05 -0.02 0.04 -0.04 2.40 2.44 3h0lC1 GLN 29 HG3 0.09 0.07 0.10 -0.04 2.39 2.61 3h0lC1 GLN 29 HE21 0.10 -0.01 -0.01 -0.04 6.97 7.00 3h0lC1 GLN 29 HE22 0.06 0.00 0.00 -0.04 7.69 7.71 3h0lC1 LEU 30 H 0.09 0.45 -0.23 -0.55 8.37 8.13 3h0lC1 LEU 30 HA 0.03 -0.00 0.42 -0.75 4.35 4.04 3h0lC1 LEU 30 HB2 0.11 0.26 0.17 -0.04 1.64 2.13 3h0lC1 LEU 30 HB3 0.10 -0.06 0.01 -0.04 1.64 1.65 3h0lC1 LEU 30 HG 0.05 -0.02 0.11 -0.04 1.64 1.73 3h0lC1 LEU 30 HD13 0.33 -0.00 -0.01 -0.04 0.93 1.20 3h0lC1 LEU 30 HD23 -0.01 -0.02 -0.03 -0.04 0.89 0.80 3h0lC1 SER 31 H -0.04 0.42 -0.21 -0.55 8.46 8.08 3h0lC1 SER 31 HA -0.16 -0.00 0.51 -0.75 4.49 4.08 3h0lC1 SER 31 HB2 -0.04 0.12 0.27 -0.04 3.95 4.26 3h0lC1 SER 31 HB3 -0.06 -0.09 0.00 -0.04 3.93 3.73 3h0lC1 ASP 32 H -0.01 0.60 -0.17 -0.55 8.40 8.27 3h0lC1 ASP 32 HA 0.00 0.02 0.46 -0.75 4.63 4.36 3h0lC1 ASP 32 HB2 -0.01 0.13 0.20 -0.04 2.71 2.99 3h0lC1 ASP 32 HB3 -0.03 -0.06 0.02 -0.04 2.70 2.60 3h0lC1 ILE 33 H 0.01 0.63 0.00 -0.55 8.25 8.35 3h0lC1 ILE 33 HA 0.15 -0.00 0.42 -0.75 4.18 3.99 3h0lC1 ILE 33 HB 0.04 0.07 0.16 -0.04 1.89 2.12 3h0lC1 ILE 33 HG12 0.01 -0.05 0.03 -0.04 1.49 1.44 3h0lC1 ILE 33 HG13 -0.00 0.07 0.12 -0.04 1.21 1.36 3h0lC1 ILE 33 HG23 0.12 -0.02 -0.06 -0.04 0.93 0.93 3h0lC1 ILE 33 HD13 -0.00 -0.04 -0.15 -0.04 0.88 0.65 3h0lC1 LEU 34 H 0.00 0.70 -0.15 -0.55 8.37 8.37 3h0lC1 LEU 34 HA 0.02 -0.01 0.45 -0.75 4.35 4.06 3h0lC1 LEU 34 HB2 -0.09 0.18 0.19 -0.04 1.64 1.88 3h0lC1 LEU 34 HB3 -0.07 -0.03 -0.03 -0.04 1.64 1.47 3h0lC1 LEU 34 HG -0.11 -0.05 0.00 -0.04 1.64 1.45 3h0lC1 LEU 34 HD13 0.05 -0.02 0.01 -0.04 0.93 0.92 3h0lC1 LEU 34 HD23 -0.01 -0.02 -0.04 -0.04 0.89 0.78 3h0lC1 ASP 35 H 0.02 0.47 -0.20 -0.55 8.40 8.14 3h0lC1 ASP 35 HA 0.00 0.03 0.66 -0.75 4.63 4.57 3h0lC1 ASP 35 HB2 0.04 0.14 0.21 -0.04 2.71 3.05 3h0lC1 ASP 35 HB3 0.03 -0.06 0.02 -0.04 2.70 2.65 3h0lC1 PHE 36 H 0.18 0.52 -0.08 -0.55 8.34 8.41 3h0lC1 PHE 36 HA -0.01 0.00 0.36 -0.75 4.62 4.22 3h0lC1 PHE 36 HB2 -0.01 0.01 0.10 -0.04 3.15 3.20 3h0lC1 PHE 36 HB3 -0.01 0.10 0.25 -0.04 3.06 3.36 3h0lC1 PHE 36 HD2 -0.01 0.01 0.01 -0.04 7.28 7.25 3h0lC1 PHE 36 HE2 -0.01 -0.02 -0.02 -0.04 7.38 7.29 3h0lC1 PHE 36 HZ -0.01 -0.03 -0.02 -0.04 7.32 7.23 3h0lC1 ILE 37 H 0.03 0.45 -0.18 -0.55 8.25 8.00 3h0lC1 ILE 37 HA -0.33 0.10 0.49 -0.75 4.18 3.68 3h0lC1 ILE 37 HB -0.07 -0.08 0.12 -0.04 1.89 1.82 3h0lC1 ILE 37 HG12 0.03 0.29 0.16 -0.04 1.49 1.93 3h0lC1 ILE 37 HG13 -0.01 -0.01 -0.16 -0.04 1.21 0.98 3h0lC1 ILE 37 HG23 -0.01 -0.00 -0.01 -0.04 0.93 0.87 3h0lC1 ILE 37 HD13 0.03 -0.04 -0.05 -0.04 0.88 0.78 3h0lC1 ASP 38 H -0.04 0.33 -0.55 -0.55 8.40 7.58 3h0lC1 ASP 38 HA -0.04 -0.03 0.56 -0.75 4.63 4.36 3h0lC1 ASP 38 HB2 -0.02 0.22 0.26 -0.04 2.71 3.13 3h0lC1 ASP 38 HB3 -0.02 -0.07 0.30 -0.04 2.70 2.87 3h0lC1 GLN 39 H -0.07 0.46 0.07 -0.55 8.47 8.37 3h0lC1 GLN 39 HA -0.05 0.22 0.93 -0.75 4.36 4.71 3h0lC1 GLN 39 HB2 -0.08 0.00 -0.04 -0.04 2.15 1.99 3h0lC1 GLN 39 HB3 -0.06 -0.03 0.09 -0.04 2.02 1.97 3h0lC1 GLN 39 HG2 -0.16 -0.00 -0.35 -0.04 2.40 1.85 3h0lC1 GLN 39 HG3 -0.17 -0.02 -0.03 -0.04 2.39 2.12 3h0lC1 GLN 39 HE21 -0.04 -0.08 -0.06 -0.04 6.97 6.75 3h0lC1 GLN 39 HE22 -0.12 0.29 -0.19 -0.04 7.69 7.62 3h0lC1 LEU 40 H -0.04 0.14 0.14 -0.55 8.37 8.06 3h0lC1 LEU 40 HA -0.03 0.14 0.28 -0.75 4.35 3.98 3h0lC1 LEU 40 HB2 -0.02 0.02 0.09 -0.04 1.64 1.69 3h0lC1 LEU 40 HB3 -0.02 0.04 0.08 -0.04 1.64 1.70 3h0lC1 LEU 40 HG -0.05 0.07 0.13 -0.04 1.64 1.75 3h0lC1 LEU 40 HD13 -0.02 0.01 0.02 -0.04 0.93 0.89 3h0lC1 LEU 40 HD23 -0.05 -0.00 -0.04 -0.04 0.89 0.76 3h0lC1 LYS 41 H -0.02 0.08 -0.16 -0.55 8.42 7.76 3h0lC1 LYS 41 HA -0.01 0.08 0.37 -0.75 4.32 4.01 3h0lC1 LYS 41 HB2 -0.01 -0.00 -0.00 -0.04 1.87 1.81 3h0lC1 LYS 41 HB3 -0.01 0.04 -0.07 -0.04 1.79 1.70 3h0lC1 LYS 41 HG2 -0.01 0.02 0.03 -0.04 1.46 1.46 3h0lC1 LYS 41 HG3 -0.01 -0.05 0.02 -0.04 1.46 1.37 3h0lC1 LYS 41 HD2 -0.01 0.03 -0.02 -0.04 1.69 1.64 3h0lC1 LYS 41 HD3 -0.01 -0.01 -0.01 -0.04 1.68 1.62 3h0lC1 LYS 41 HE2 -0.00 -0.01 -0.00 -0.04 2.99 2.93 3h0lC1 LYS 41 HE3 -0.01 -0.02 -0.00 -0.04 2.99 2.91 3h0lC1 GLU 42 H -0.02 0.14 -0.34 -0.55 8.60 7.83 3h0lC1 GLU 42 HA -0.01 -0.01 0.33 -0.75 4.29 3.85 3h0lC1 GLU 42 HB2 -0.01 0.03 -0.10 -0.04 2.09 1.96 3h0lC1 GLU 42 HB3 -0.01 -0.05 0.04 -0.04 1.99 1.92 3h0lC1 GLU 42 HG2 -0.02 -0.09 0.03 -0.04 2.34 2.23 3h0lC1 GLU 42 HG3 -0.02 0.44 0.09 -0.04 2.34 2.82 3h0lC1 LEU 43 H -0.01 0.39 -0.37 -0.55 8.37 7.83 3h0lC1 LEU 43 HA -0.01 0.03 0.57 -0.75 4.35 4.19 3h0lC1 LEU 43 HB2 -0.01 0.11 0.06 -0.04 1.64 1.76 3h0lC1 LEU 43 HB3 -0.01 0.02 -0.05 -0.04 1.64 1.57 3h0lC1 LEU 43 HG -0.02 -0.01 -0.01 -0.04 1.64 1.56 3h0lC1 LEU 43 HD13 -0.01 -0.01 -0.02 -0.04 0.93 0.85 3h0lC1 LEU 43 HD23 -0.01 0.00 -0.06 -0.04 0.89 0.78 3h0lC1 ASP 44 H -0.00 0.12 0.18 -0.55 8.40 8.15 3h0lC1 ASP 44 HA -0.00 0.07 0.79 -0.75 4.63 4.74 3h0lC1 ASP 44 HB2 -0.00 0.03 0.11 -0.04 2.71 2.81 3h0lC1 ASP 44 HB3 0.00 -0.01 0.19 -0.04 2.70 2.84 3h0lC1 THR 45 H 0.00 0.07 0.17 -0.55 8.28 7.98 3h0lC1 THR 45 HA 0.01 0.27 0.83 -0.75 4.39 4.74 3h0lC1 THR 45 HB 0.01 0.00 0.10 -0.04 4.32 4.39 3h0lC1 THR 45 HG23 0.00 0.01 -0.27 -0.04 1.22 0.92 3h0lC1 GLU 46 H 0.00 -0.01 0.11 -0.55 8.60 8.16 3h0lC1 GLU 46 HA 0.01 0.07 0.65 -0.75 4.29 4.26 3h0lC1 GLU 46 HB2 0.00 0.03 -0.06 -0.04 2.09 2.03 3h0lC1 GLU 46 HB3 0.00 0.01 0.10 -0.04 1.99 2.06 3h0lC1 GLU 46 HG2 0.00 -0.08 0.15 -0.04 2.34 2.38 3h0lC1 GLU 46 HG3 0.00 0.02 0.07 -0.04 2.34 2.39 3h0lC1 ASN 47 H 0.01 0.12 0.09 -0.55 8.53 8.20 3h0lC1 ASN 47 HA 0.00 -0.02 0.27 -0.75 4.76 4.25 3h0lC1 ASN 47 HB2 0.00 0.23 0.02 -0.04 2.88 3.10 3h0lC1 ASN 47 HB3 0.00 -0.04 0.14 -0.04 2.79 2.85 3h0lC1 ASN 47 HD21 0.00 -0.03 -0.14 -0.04 7.03 6.82 3h0lC1 ASN 47 HD22 0.00 0.14 -0.29 -0.04 7.74 7.54 3h0lC1 VAL 48 H 0.01 0.42 -0.49 -0.55 8.24 7.62 3h0lC1 VAL 48 HA 0.01 0.12 0.78 -0.75 4.13 4.28 3h0lC1 VAL 48 HB 0.01 0.03 0.07 -0.04 2.12 2.20 3h0lC1 VAL 48 HG13 0.03 -0.00 -0.15 -0.04 0.97 0.81 3h0lC1 VAL 48 HG23 0.01 0.02 -0.10 -0.04 0.95 0.83 3h0lC1 GLU 49 H 0.01 0.12 0.02 -0.55 8.60 8.21 3h0lC1 GLU 49 HA 0.02 0.12 0.68 -0.75 4.29 4.35 3h0lC1 GLU 49 HB2 0.01 -0.05 0.10 -0.04 2.09 2.10 3h0lC1 GLU 49 HB3 0.01 0.15 -0.04 -0.04 1.99 2.07 3h0lC1 GLU 49 HG2 0.00 -0.04 -0.04 -0.04 2.34 2.22 3h0lC1 GLU 49 HG3 -0.00 -0.01 -0.00 -0.04 2.34 2.29 3h0lC1 PRO 50 HA 0.06 0.00 0.47 -0.51 4.44 4.47 3h0lC1 PRO 50 HB2 0.05 0.08 -0.10 -0.04 2.28 2.27 3h0lC1 PRO 50 HB3 0.04 0.01 0.10 -0.04 2.02 2.12 3h0lC1 PRO 50 HG2 0.03 0.01 0.05 -0.04 2.03 2.08 3h0lC1 PRO 50 HG3 0.02 0.02 0.07 -0.04 2.03 2.11 3h0lC1 PRO 50 HD2 0.02 0.03 0.27 -0.04 3.68 3.95 3h0lC1 PRO 50 HD3 0.02 0.19 0.19 -0.04 3.65 4.00 3h0lC1 TYR 51 H 0.18 0.06 0.14 -0.55 8.29 8.12 3h0lC1 TYR 51 HA 0.02 0.06 0.41 -0.75 4.56 4.30 3h0lC1 TYR 51 HB2 0.01 0.01 0.12 -0.04 3.06 3.16 3h0lC1 TYR 51 HB3 0.01 -0.04 0.13 -0.04 2.98 3.04 3h0lC1 TYR 51 HD2 0.01 -0.01 -0.14 -0.04 7.15 6.97 3h0lC1 TYR 51 HE2 0.01 -0.03 -0.10 -0.04 6.85 6.69 3h0lC1 ILE 52 H -0.31 0.25 0.21 -0.55 8.25 7.85 3h0lC1 ILE 52 HA -0.06 0.14 0.61 -0.75 4.18 4.11 3h0lC1 ILE 52 HB 0.05 0.06 -0.10 -0.04 1.89 1.87 3h0lC1 ILE 52 HG12 0.01 0.09 -0.41 -0.04 1.49 1.14 3h0lC1 ILE 52 HG13 -0.01 0.01 -0.05 -0.04 1.21 1.12 3h0lC1 ILE 52 HG23 0.02 -0.02 0.07 -0.04 0.93 0.96 3h0lC1 ILE 52 HD13 0.08 -0.02 -0.05 -0.04 0.88 0.85 3h0lC1 GLN 53 H -0.05 0.10 0.07 -0.55 8.47 8.05 3h0lC1 GLN 53 HA -0.16 0.05 0.63 -0.75 4.36 4.12 3h0lC1 GLN 53 HB2 0.05 0.05 0.09 -0.04 2.15 2.30 3h0lC1 GLN 53 HB3 0.07 -0.02 0.09 -0.04 2.02 2.13 3h0lC1 GLN 53 HG2 0.01 -0.03 0.07 -0.04 2.40 2.41 3h0lC1 GLN 53 HG3 0.02 0.02 -0.05 -0.04 2.39 2.33 3h0lC1 GLN 53 HE21 -0.01 -0.01 -0.00 -0.04 6.97 6.91 3h0lC1 GLN 53 HE22 -0.04 -0.01 -0.00 -0.04 7.69 7.59 3h0lC1 GLU 54 H -0.01 0.06 0.16 -0.55 8.60 8.27 3h0lC1 GLU 54 HA -0.01 0.09 0.51 -0.75 4.29 4.13 3h0lC1 GLU 54 HB2 0.00 -0.04 0.15 -0.04 2.09 2.16 3h0lC1 GLU 54 HB3 -0.00 -0.01 -0.09 -0.04 1.99 1.85 3h0lC1 GLU 54 HG2 -0.07 0.04 0.05 -0.04 2.34 2.31 3h0lC1 GLU 54 HG3 -0.05 0.02 0.06 -0.04 2.34 2.33 3h0lC1 PHE 55 H -0.27 0.33 0.17 -0.55 8.34 8.02 3h0lC1 PHE 55 HA -0.01 0.03 0.49 -0.75 4.62 4.37 3h0lC1 PHE 55 HB2 -0.01 0.03 -0.02 -0.04 3.15 3.11 3h0lC1 PHE 55 HB3 -0.02 0.12 -0.19 -0.04 3.06 2.93 3h0lC1 PHE 55 HD2 -0.03 0.16 -0.42 -0.04 7.28 6.96 3h0lC1 PHE 55 HE2 -0.03 -0.02 -0.12 -0.04 7.38 7.17 3h0lC1 PHE 55 HZ -0.02 -0.02 -0.06 -0.04 7.32 7.18 3h0lC1 GLU 56 H 0.07 0.11 0.12 -0.55 8.60 8.35 3h0lC1 GLU 56 HA -0.13 0.14 0.69 -0.75 4.29 4.23 3h0lC1 GLU 56 HB2 -0.02 -0.02 0.08 -0.04 2.09 2.10 3h0lC1 GLU 56 HB3 0.01 -0.02 0.12 -0.04 1.99 2.06 3h0lC1 GLU 56 HG2 -0.01 -0.01 -0.01 -0.04 2.34 2.26 3h0lC1 GLU 56 HG3 -0.03 0.02 -0.09 -0.04 2.34 2.20 3h0lC1 GLU 57 H 0.10 0.11 0.10 -0.55 8.60 8.37 3h0lC1 GLU 57 HA 0.09 0.21 0.86 -0.75 4.29 4.69 3h0lC1 GLU 57 HB2 0.05 -0.06 -0.02 -0.04 2.09 2.02 3h0lC1 GLU 57 HB3 0.06 0.13 -0.07 -0.04 1.99 2.06 3h0lC1 GLU 57 HG2 0.02 0.07 -0.01 -0.04 2.34 2.39 3h0lC1 GLU 57 HG3 0.02 -0.07 -0.23 -0.04 2.34 2.02 3h0lC1 THR 58 H 0.14 0.11 0.06 -0.55 8.28 8.05 3h0lC1 THR 58 HA 0.04 0.13 0.53 -0.75 4.39 4.34 3h0lC1 THR 58 HB 0.05 -0.05 0.09 -0.04 4.32 4.37 3h0lC1 THR 58 HG23 -0.02 0.02 -0.14 -0.04 1.22 1.04 3h0lC1 PRO 59 HA 0.02 0.01 0.62 -0.51 4.44 4.57 3h0lC1 PRO 59 HB2 -0.01 0.02 0.03 -0.04 2.28 2.27 3h0lC1 PRO 59 HB3 0.00 0.01 0.12 -0.04 2.02 2.11 3h0lC1 PRO 59 HG2 -0.07 0.01 0.15 -0.04 2.03 2.08 3h0lC1 PRO 59 HG3 -0.05 0.03 0.11 -0.04 2.03 2.08 3h0lC1 PRO 59 HD2 -0.09 0.02 0.29 -0.04 3.68 3.85 3h0lC1 PRO 59 HD3 0.02 0.27 0.25 -0.04 3.65 4.15 3h0lC1 MET 60 H 0.01 0.20 0.23 -0.55 8.47 8.36 3h0lC1 MET 60 HA 0.00 0.19 0.82 -0.75 4.52 4.77 3h0lC1 MET 60 HB2 0.01 0.00 -0.02 -0.04 2.15 2.11 3h0lC1 MET 60 HB3 0.01 -0.01 0.02 -0.04 2.03 2.01 3h0lC1 MET 60 HG2 0.00 0.02 -0.03 -0.04 2.63 2.58 3h0lC1 MET 60 HG3 0.01 0.03 -0.59 -0.04 2.56 1.96 3h0lC1 MET 60 HE3 0.02 0.03 -0.04 -0.04 2.10 2.07 3h0lC1 ARG 61 H 0.00 0.28 0.16 -0.55 8.46 8.35 3h0lC1 ARG 61 HA 0.02 0.09 0.86 -0.75 4.34 4.55 3h0lC1 ARG 61 HB2 0.03 0.03 -0.07 -0.04 1.90 1.85 3h0lC1 ARG 61 HB3 0.02 -0.03 -0.00 -0.04 1.80 1.74 3h0lC1 ARG 61 HG2 -0.01 0.14 -0.22 -0.04 1.67 1.54 3h0lC1 ARG 61 HG3 0.04 -0.02 0.03 -0.04 1.67 1.67 3h0lC1 ARG 61 HD2 0.07 0.03 -0.01 -0.04 3.22 3.26 3h0lC1 ARG 61 HD3 0.07 -0.03 -0.03 -0.04 3.22 3.19 3h0lC1 GLU 62 H 0.01 0.11 0.14 -0.55 8.60 8.31 3h0lC1 GLU 62 HA -0.01 0.05 0.51 -0.75 4.29 4.08 3h0lC1 GLU 62 HB2 -0.02 0.01 0.07 -0.04 2.09 2.11 3h0lC1 GLU 62 HB3 -0.02 0.02 -0.02 -0.04 1.99 1.93 3h0lC1 GLU 62 HG2 0.01 0.00 0.07 -0.04 2.34 2.38 3h0lC1 GLU 62 HG3 0.00 0.02 0.02 -0.04 2.34 2.34 3h0lC1 ASP 63 H -0.02 0.11 0.10 -0.55 8.40 8.05 3h0lC1 ASP 63 HA -0.05 0.17 0.60 -0.75 4.63 4.60 3h0lC1 ASP 63 HB2 -0.02 0.01 0.13 -0.04 2.71 2.79 3h0lC1 ASP 63 HB3 -0.02 -0.02 0.22 -0.04 2.70 2.84 3h0lC1 GLU 64 H -0.12 0.54 -0.17 -0.55 8.60 8.31 3h0lC1 GLU 64 HA -0.07 0.19 0.88 -0.75 4.29 4.54 3h0lC1 GLU 64 HB2 -0.10 -0.04 -0.04 -0.04 2.09 1.86 3h0lC1 GLU 64 HB3 -0.09 0.10 -0.08 -0.04 1.99 1.88 3h0lC1 GLU 64 HG2 -0.03 0.03 -0.03 -0.04 2.34 2.26 3h0lC1 GLU 64 HG3 -0.04 0.02 -0.35 -0.04 2.34 1.92 3h0lC1 PRO 65 HA -0.10 0.00 0.45 -0.51 4.44 4.28 3h0lC1 PRO 65 HB2 -0.03 -0.01 0.01 -0.04 2.28 2.22 3h0lC1 PRO 65 HB3 -0.02 0.04 0.05 -0.04 2.02 2.04 3h0lC1 PRO 65 HG2 -0.03 0.02 0.06 -0.04 2.03 2.04 3h0lC1 PRO 65 HG3 -0.04 0.04 0.04 -0.04 2.03 2.03 3h0lC1 PRO 65 HD2 -0.05 0.08 0.19 -0.04 3.68 3.86 3h0lC1 PRO 65 HD3 -0.05 0.22 0.17 -0.04 3.65 3.95 3h0lC1 HIS 66 H -0.02 0.14 0.19 -0.55 8.41 8.17 3h0lC1 HIS 66 HA -0.00 0.18 0.79 -0.75 4.63 4.84 3h0lC1 HIS 66 HB2 -0.00 -0.06 0.05 -0.04 3.26 3.22 3h0lC1 HIS 66 HB3 -0.00 0.08 -0.01 -0.04 3.20 3.23 3h0lC1 HIS 66 HD2 -0.00 -0.03 -0.00 -0.04 6.97 6.89 3h0lC1 HIS 66 HE1 -0.00 -0.05 -0.02 -0.04 7.75 7.64 3h0lC1 PRO 67 HA 0.03 -0.04 0.45 -0.51 4.44 4.38 3h0lC1 PRO 67 HB2 0.02 0.03 0.09 -0.04 2.28 2.38 3h0lC1 PRO 67 HB3 0.02 0.01 0.08 -0.04 2.02 2.09 3h0lC1 PRO 67 HG2 0.02 0.02 0.08 -0.04 2.03 2.11 3h0lC1 PRO 67 HG3 0.03 0.03 0.06 -0.04 2.03 2.12 3h0lC1 PRO 67 HD2 0.06 0.09 0.18 -0.04 3.68 3.97 3h0lC1 PRO 67 HD3 0.12 0.17 0.18 -0.04 3.65 4.07 3h0lC1 SER 68 H 0.02 0.04 0.19 -0.55 8.46 8.17 3h0lC1 SER 68 HA 0.03 0.10 0.51 -0.75 4.49 4.37 3h0lC1 SER 68 HB2 0.01 -0.04 0.07 -0.04 3.95 3.94 3h0lC1 SER 68 HB3 0.01 0.02 0.13 -0.04 3.93 4.05 3h0lC1 LEU 69 H 0.02 0.11 0.12 -0.55 8.37 8.07 3h0lC1 LEU 69 HA 0.01 0.08 0.54 -0.75 4.35 4.23 3h0lC1 LEU 69 HB2 0.02 0.03 0.10 -0.04 1.64 1.75 3h0lC1 LEU 69 HB3 0.02 -0.01 -0.01 -0.04 1.64 1.59 3h0lC1 LEU 69 HG 0.01 -0.01 -0.08 -0.04 1.64 1.52 3h0lC1 LEU 69 HD13 0.01 0.01 0.01 -0.04 0.93 0.91 3h0lC1 LEU 69 HD23 0.03 0.01 -0.12 -0.04 0.89 0.77 3h0lC1 ASP 70 H 0.00 0.14 0.14 -0.55 8.40 8.14 3h0lC1 ASP 70 HA -0.01 0.09 0.54 -0.75 4.63 4.50 3h0lC1 ASP 70 HB2 -0.01 0.12 0.13 -0.04 2.71 2.91 3h0lC1 ASP 70 HB3 -0.00 0.04 0.20 -0.04 2.70 2.89 3h0lC1 ARG 71 H -0.03 0.20 0.19 -0.55 8.46 8.27 3h0lC1 ARG 71 HA -0.04 0.13 0.25 -0.75 4.34 3.93 3h0lC1 ARG 71 HB2 -0.06 0.07 0.14 -0.04 1.90 2.01 3h0lC1 ARG 71 HB3 -0.06 -0.03 0.05 -0.04 1.80 1.72 3h0lC1 ARG 71 HG2 -0.12 -0.04 -0.13 -0.04 1.67 1.34 3h0lC1 ARG 71 HG3 -0.12 0.04 0.06 -0.04 1.67 1.61 3h0lC1 ARG 71 HD2 -0.19 0.16 0.06 -0.04 3.22 3.22 3h0lC1 ARG 71 HD3 -0.11 -0.00 0.04 -0.04 3.22 3.10 3h0lC1 GLU 72 H -0.03 0.06 -0.24 -0.55 8.60 7.84 3h0lC1 GLU 72 HA -0.04 0.11 0.48 -0.75 4.29 4.09 3h0lC1 GLU 72 HB2 -0.02 0.04 0.06 -0.04 2.09 2.13 3h0lC1 GLU 72 HB3 -0.02 -0.07 0.05 -0.04 1.99 1.91 3h0lC1 GLU 72 HG2 -0.01 0.02 -0.05 -0.04 2.34 2.26 3h0lC1 GLU 72 HG3 -0.01 0.04 -0.32 -0.04 2.34 2.00 3h0lC1 LYS 73 H -0.01 0.12 -0.16 -0.55 8.42 7.82 3h0lC1 LYS 73 HA 0.01 0.08 0.54 -0.75 4.32 4.20 3h0lC1 LYS 73 HB2 0.00 0.03 0.13 -0.04 1.87 1.99 3h0lC1 LYS 73 HB3 0.01 0.04 -0.04 -0.04 1.79 1.76 3h0lC1 LYS 73 HG2 0.00 0.05 0.04 -0.04 1.46 1.51 3h0lC1 LYS 73 HG3 0.00 -0.04 0.00 -0.04 1.46 1.38 3h0lC1 LYS 73 HD2 -0.00 0.01 0.02 -0.04 1.69 1.68 3h0lC1 LYS 73 HD3 -0.00 -0.08 0.07 -0.04 1.68 1.62 3h0lC1 LYS 73 HE2 0.00 0.02 0.01 -0.04 2.99 2.99 3h0lC1 LYS 73 HE3 0.00 0.03 0.01 -0.04 2.99 2.99 3h0lC1 ALA 74 H 0.00 0.36 -0.26 -0.55 8.40 7.96 3h0lC1 ALA 74 HA 0.07 0.06 0.42 -0.75 4.34 4.14 3h0lC1 ALA 74 HB3 0.04 0.01 -0.01 -0.04 1.41 1.41 3h0lC1 LEU 75 H -0.02 0.22 -0.40 -0.55 8.37 7.63 3h0lC1 LEU 75 HA 0.03 0.16 0.72 -0.75 4.35 4.50 3h0lC1 LEU 75 HB2 -0.11 0.13 0.09 -0.04 1.64 1.71 3h0lC1 LEU 75 HB3 -0.12 -0.04 -0.07 -0.04 1.64 1.37 3h0lC1 LEU 75 HG -0.29 -0.09 -0.17 -0.04 1.64 1.05 3h0lC1 LEU 75 HD13 -0.76 -0.01 -0.22 -0.04 0.93 -0.10 3h0lC1 LEU 75 HD23 -0.37 0.06 -0.23 -0.04 0.89 0.31 3h0lC1 MET 76 H 0.01 0.36 -0.04 -0.55 8.47 8.25 3h0lC1 MET 76 HA 0.01 -0.00 0.26 -0.75 4.52 4.03 3h0lC1 MET 76 HB2 0.01 -0.04 0.04 -0.04 2.15 2.12 3h0lC1 MET 76 HB3 0.00 0.08 0.15 -0.04 2.03 2.22 3h0lC1 MET 76 HG2 0.02 0.25 0.08 -0.04 2.63 2.94 3h0lC1 MET 76 HG3 0.02 0.00 -0.12 -0.04 2.56 2.42 3h0lC1 MET 76 HE3 0.01 -0.00 -0.05 -0.04 2.10 2.01 3h0lC1 ASN 77 H 0.06 0.11 -0.52 -0.55 8.53 7.64 3h0lC1 ASN 77 HA 0.03 0.11 0.51 -0.75 4.76 4.66 3h0lC1 ASN 77 HB2 0.06 0.03 -0.03 -0.04 2.88 2.90 3h0lC1 ASN 77 HB3 0.04 -0.01 0.03 -0.04 2.79 2.81 3h0lC1 ASN 77 HD21 0.02 -0.04 -0.04 -0.04 7.03 6.93 3h0lC1 ASN 77 HD22 0.03 0.08 -0.04 -0.04 7.74 7.77 3h0lC1 ALA 78 H 0.09 0.63 -0.18 -0.55 8.40 8.39 3h0lC1 ALA 78 HA 0.14 0.03 0.35 -0.75 4.34 4.11 3h0lC1 ALA 78 HB3 0.20 -0.01 0.03 -0.04 1.41 1.60 3h0lC1 PRO 79 HA 0.04 0.06 0.50 -0.51 4.44 4.52 3h0lC1 PRO 79 HB2 0.04 0.03 0.11 -0.04 2.28 2.42 3h0lC1 PRO 79 HB3 0.03 -0.02 0.13 -0.04 2.02 2.12 3h0lC1 PRO 79 HG2 0.03 0.01 0.13 -0.04 2.03 2.16 3h0lC1 PRO 79 HG3 0.03 0.04 0.14 -0.04 2.03 2.20 3h0lC1 PRO 79 HD2 0.09 0.05 0.24 -0.04 3.68 4.02 3h0lC1 PRO 79 HD3 0.06 0.23 0.26 -0.04 3.65 4.16 3h0lC1 GLU 80 H 0.09 0.18 -0.12 -0.55 8.60 8.20 3h0lC1 GLU 80 HA 0.04 0.13 0.63 -0.75 4.29 4.34 3h0lC1 GLU 80 HB2 0.04 0.03 -0.17 -0.04 2.09 1.94 3h0lC1 GLU 80 HB3 0.05 0.07 0.05 -0.04 1.99 2.12 3h0lC1 GLU 80 HG2 0.03 -0.01 -0.22 -0.04 2.34 2.10 3h0lC1 GLU 80 HG3 0.03 0.03 0.07 -0.04 2.34 2.41 3h0lC1 ARG 81 H 0.02 0.22 0.13 -0.55 8.46 8.28 3h0lC1 ARG 81 HA 0.03 0.26 0.99 -0.75 4.34 4.88 3h0lC1 ARG 81 HB2 -0.09 -0.02 0.00 -0.04 1.90 1.75 3h0lC1 ARG 81 HB3 -0.03 0.05 -0.15 -0.04 1.80 1.63 3h0lC1 ARG 81 HG2 -0.00 -0.00 0.03 -0.04 1.67 1.65 3h0lC1 ARG 81 HG3 -0.03 -0.11 -0.18 -0.04 1.67 1.31 3h0lC1 ARG 81 HD2 -0.06 -0.10 -0.14 -0.04 3.22 2.88 3h0lC1 ARG 81 HD3 -0.03 0.16 -0.15 -0.04 3.22 3.16 3h0lC1 LYS 82 H 0.05 0.66 0.17 -0.55 8.42 8.75 3h0lC1 LYS 82 HA 0.03 0.06 0.62 -0.75 4.32 4.28 3h0lC1 LYS 82 HB2 0.03 0.11 -0.13 -0.04 1.87 1.84 3h0lC1 LYS 82 HB3 0.06 0.02 -0.04 -0.04 1.79 1.78 3h0lC1 LYS 82 HG2 0.06 -0.01 -0.26 -0.04 1.46 1.21 3h0lC1 LYS 82 HG3 0.04 -0.04 0.02 -0.04 1.46 1.44 3h0lC1 LYS 82 HD2 0.01 0.02 -0.04 -0.04 1.69 1.65 3h0lC1 LYS 82 HD3 -0.01 0.01 -0.07 -0.04 1.68 1.57 3h0lC1 LYS 82 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.93 3h0lC1 LYS 82 HE3 -0.01 0.00 -0.03 -0.04 2.99 2.91 3h0lC1 ASP 83 H 0.04 0.18 0.10 -0.55 8.40 8.17 3h0lC1 ASP 83 HA 0.03 0.03 0.33 -0.75 4.63 4.27 3h0lC1 ASP 83 HB2 0.28 0.17 -0.32 -0.04 2.71 2.80 3h0lC1 ASP 83 HB3 0.19 0.03 0.19 -0.04 2.70 3.06 3h0lC1 GLY 84 H -0.06 0.03 -0.29 -0.55 8.43 7.57 3h0lC1 GLY 84 HA2 -0.20 -0.03 0.23 -0.51 4.01 3.50 3h0lC1 GLY 84 HA3 -0.30 0.16 0.71 -0.51 4.01 4.07 3h0lC1 PHE 85 H 0.07 0.35 -0.25 -0.55 8.34 7.96 3h0lC1 PHE 85 HA -0.12 0.13 0.76 -0.75 4.62 4.64 3h0lC1 PHE 85 HB2 -0.03 0.13 0.07 -0.04 3.15 3.28 3h0lC1 PHE 85 HB3 0.01 0.12 -0.04 -0.04 3.06 3.11 3h0lC1 PHE 85 HD2 -0.00 0.09 -0.01 -0.04 7.28 7.32 3h0lC1 PHE 85 HE2 -0.00 -0.02 -0.01 -0.04 7.38 7.31 3h0lC1 PHE 85 HZ -0.00 -0.04 -0.01 -0.04 7.32 7.23 3h0lC1 PHE 86 H 0.17 0.13 0.16 -0.55 8.34 8.25 3h0lC1 PHE 86 HA 0.06 0.14 0.79 -0.75 4.62 4.85 3h0lC1 PHE 86 HB2 0.06 -0.03 0.11 -0.04 3.15 3.25 3h0lC1 PHE 86 HB3 0.04 0.07 0.02 -0.04 3.06 3.15 3h0lC1 PHE 86 HD2 0.03 -0.00 0.07 -0.04 7.28 7.34 3h0lC1 PHE 86 HE2 0.00 0.03 0.03 -0.04 7.38 7.40 3h0lC1 PHE 86 HZ -0.00 0.07 -0.03 -0.04 7.32 7.32 3h0lC1 VAL 87 H 0.16 0.66 0.31 -0.55 8.24 8.83 3h0lC1 VAL 87 HA 0.08 0.14 0.93 -0.75 4.13 4.54 3h0lC1 VAL 87 HB 0.06 -0.03 -0.17 -0.04 2.12 1.94 3h0lC1 VAL 87 HG13 0.02 -0.00 -0.14 -0.04 0.97 0.81 3h0lC1 VAL 87 HG23 0.06 0.02 -0.37 -0.04 0.95 0.62 3h0lC1 VAL 88 H 0.04 0.26 0.14 -0.55 8.24 8.13 3h0lC1 VAL 88 HA 0.03 0.16 0.70 -0.75 4.13 4.27 3h0lC1 VAL 88 HB 0.02 0.04 0.09 -0.04 2.12 2.22 3h0lC1 VAL 88 HG13 0.04 -0.01 -0.24 -0.04 0.97 0.72 3h0lC1 VAL 88 HG23 0.02 0.06 -0.20 -0.04 0.95 0.80 3h0lC1 PRO 89 HA 0.00 -0.01 0.52 -0.51 4.44 4.44 3h0lC1 PRO 89 HB2 0.00 0.11 -0.03 -0.04 2.28 2.33 3h0lC1 PRO 89 HB3 0.00 -0.01 0.11 -0.04 2.02 2.08 3h0lC1 PRO 89 HG2 0.00 0.05 0.07 -0.04 2.03 2.11 3h0lC1 PRO 89 HG3 0.01 0.03 0.07 -0.04 2.03 2.10 3h0lC1 PRO 89 HD2 0.01 0.10 0.22 -0.04 3.68 3.97 3h0lC1 PRO 89 HD3 0.01 0.12 0.12 -0.04 3.65 3.86 3h0lC1 ARG 90 H -0.00 0.03 0.16 -0.55 8.46 8.09 3h0lC1 ARG 90 HA -0.01 0.04 0.35 -0.75 4.34 3.96 3h0lC1 ARG 90 HB2 -0.01 -0.01 0.14 -0.04 1.90 1.98 3h0lC1 ARG 90 HB3 -0.01 -0.05 0.05 -0.04 1.80 1.75 3h0lC1 ARG 90 HG2 -0.01 0.01 -0.27 -0.04 1.67 1.36 3h0lC1 ARG 90 HG3 -0.01 0.01 0.09 -0.04 1.67 1.72 3h0lC1 ARG 90 HD2 -0.02 -0.01 0.02 -0.04 3.22 3.17 3h0lC1 ARG 90 HD3 -0.01 -0.05 -0.02 -0.04 3.22 3.10 3h0lC1 VAL 91 H -0.01 0.14 0.18 -0.55 8.24 8.01 3h0lC1 VAL 91 HA -0.00 0.16 0.89 -0.75 4.13 4.43 3h0lC1 VAL 91 HB -0.00 -0.07 0.08 -0.04 2.12 2.08 3h0lC1 VAL 91 HG13 -0.00 0.03 -0.08 -0.04 0.97 0.88 3h0lC1 VAL 91 HG23 -0.00 0.01 -0.03 -0.04 0.95 0.89 3h0lC1 VAL 92 H -0.00 0.11 0.03 -0.55 8.24 7.83 3h0lC1 VAL 92 HA -0.01 0.20 0.35 -0.75 4.13 3.92 3h0lC1 VAL 92 HB -0.00 0.02 0.03 -0.04 2.12 2.13 3h0lC1 VAL 92 HG13 -0.00 0.01 -0.04 -0.04 0.97 0.90 3h0lC1 VAL 92 HG23 -0.00 0.01 0.04 -0.04 0.95 0.95