============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 21 rings ring int. center anis. iso. PHE 11 1.000 31.082 20.594 40.039 -99.200 -91.000 HIS 13 0.900 20.959 22.643 43.900 -99.200 -91.000 TYR 14 0.840 22.517 22.971 39.202 -99.200 -91.000 HIS 16 0.900 23.122 11.856 42.992 -99.200 -91.000 PHE 23 1.000 25.100 4.368 36.455 -99.200 -91.000 HIS 27 0.900 26.191 1.874 32.716 -99.200 -91.000 PHE 34 1.000 33.753 8.574 31.562 -99.200 -91.000 TYR 42 0.840 28.769 10.779 42.911 -99.200 -91.000 TRP 44 1.040 33.338 13.645 33.222 -99.200 -91.000 TRP6 44 1.020 31.133 14.501 33.217 -99.200 -91.000 TRP 60 1.040 25.474 27.166 29.589 -99.200 -91.000 TRP6 60 1.020 27.392 26.981 28.222 -99.200 -91.000 HIS 115 0.900 33.202 33.352 27.010 -99.200 -91.000 HIS 121 0.900 37.011 22.122 17.469 -99.200 -91.000 PHE 133 1.000 21.225 18.076 19.051 -99.200 -91.000 TYR 134 0.840 26.168 17.665 17.782 -99.200 -91.000 TYR 139 0.840 26.674 22.752 15.442 -99.200 -91.000 TYR 148 0.840 38.387 10.329 17.881 -99.200 -91.000 HIS 157 0.900 32.147 4.811 17.896 -99.200 -91.000 TYR 162 0.840 28.275 16.510 12.056 -99.200 -91.000 PHE 163 1.000 32.761 23.671 9.478 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1gheA1 ALA 4 HA 0.04 0.03 0.06 -0.75 4.34 3.71 1gheA1 ALA 4 HB3 0.02 -0.03 -0.16 -0.04 1.41 1.20 1gheA1 GLN 5 H 0.05 0.55 0.27 -0.55 8.47 8.78 1gheA1 GLN 5 HA 0.04 0.19 0.96 -0.75 4.36 4.80 1gheA1 GLN 5 HB2 0.06 -0.04 0.03 -0.04 2.15 2.16 1gheA1 GLN 5 HB3 0.05 0.06 0.00 -0.04 2.02 2.10 1gheA1 GLN 5 HG2 0.05 -0.02 -0.22 -0.04 2.40 2.16 1gheA1 GLN 5 HG3 0.05 -0.05 -0.04 -0.04 2.39 2.31 1gheA1 GLN 5 HE21 0.02 -0.03 -0.01 -0.04 6.97 6.91 1gheA1 GLN 5 HE22 0.03 -0.04 -0.12 -0.04 7.69 7.52 1gheA1 LEU 6 H 0.04 0.17 0.15 -0.55 8.37 8.19 1gheA1 LEU 6 HA 0.05 0.18 0.77 -0.75 4.35 4.59 1gheA1 LEU 6 HB2 0.02 -0.01 0.04 -0.04 1.64 1.65 1gheA1 LEU 6 HB3 0.04 -0.02 0.15 -0.04 1.64 1.77 1gheA1 LEU 6 HG -0.04 0.05 -0.12 -0.04 1.64 1.50 1gheA1 LEU 6 HD13 0.13 0.01 -0.39 -0.04 0.93 0.64 1gheA1 LEU 6 HD23 0.02 0.03 -0.14 -0.04 0.89 0.76 1gheA1 ARG 7 H 0.08 0.74 0.40 -0.55 8.46 9.13 1gheA1 ARG 7 HA 0.12 0.15 0.91 -0.75 4.34 4.76 1gheA1 ARG 7 HB2 -0.07 -0.04 -0.01 -0.04 1.90 1.74 1gheA1 ARG 7 HB3 0.06 0.03 -0.10 -0.04 1.80 1.75 1gheA1 ARG 7 HG2 0.07 0.00 -0.63 -0.04 1.67 1.07 1gheA1 ARG 7 HG3 0.13 -0.03 -0.14 -0.04 1.67 1.59 1gheA1 ARG 7 HD2 0.10 -0.04 -0.02 -0.04 3.22 3.22 1gheA1 ARG 7 HD3 0.08 0.13 0.08 -0.04 3.22 3.47 1gheA1 ARG 8 H 0.12 0.16 0.14 -0.55 8.46 8.33 1gheA1 ARG 8 HA -0.31 0.17 0.97 -0.75 4.34 4.42 1gheA1 ARG 8 HB2 0.01 -0.00 0.07 -0.04 1.90 1.93 1gheA1 ARG 8 HB3 0.01 -0.06 0.14 -0.04 1.80 1.85 1gheA1 ARG 8 HG2 -0.17 -0.05 -0.20 -0.04 1.67 1.21 1gheA1 ARG 8 HG3 -0.51 0.20 0.09 -0.04 1.67 1.40 1gheA1 ARG 8 HD2 -0.76 -0.03 -0.03 -0.04 3.22 2.36 1gheA1 ARG 8 HD3 -0.06 -0.03 -0.01 -0.04 3.22 3.07 1gheA1 VAL 9 H -0.24 0.71 0.33 -0.55 8.24 8.49 1gheA1 VAL 9 HA 0.06 -0.01 0.46 -0.75 4.13 3.88 1gheA1 VAL 9 HB -0.05 0.04 0.01 -0.04 2.12 2.08 1gheA1 VAL 9 HG13 0.20 -0.01 -0.22 -0.04 0.97 0.90 1gheA1 VAL 9 HG23 -0.14 0.01 -0.19 -0.04 0.95 0.59 1gheA1 THR 10 H 0.10 0.01 0.15 -0.55 8.28 7.99 1gheA1 THR 10 HA -0.02 0.37 0.85 -0.75 4.39 4.85 1gheA1 THR 10 HB 0.01 -0.02 0.17 -0.04 4.32 4.44 1gheA1 THR 10 HG23 0.00 0.09 -0.13 -0.04 1.22 1.13 1gheA1 ALA 11 H -0.00 0.29 0.13 -0.55 8.40 8.28 1gheA1 ALA 11 HA -0.01 0.10 0.41 -0.75 4.34 4.09 1gheA1 ALA 11 HB3 -0.03 0.04 0.12 -0.04 1.41 1.50 1gheA1 GLU 12 H 0.03 0.09 -0.19 -0.55 8.60 7.98 1gheA1 GLU 12 HA 0.03 0.15 0.53 -0.75 4.29 4.25 1gheA1 GLU 12 HB2 0.02 0.01 0.03 -0.04 2.09 2.10 1gheA1 GLU 12 HB3 0.01 0.04 0.05 -0.04 1.99 2.06 1gheA1 GLU 12 HG2 0.01 -0.07 0.06 -0.04 2.34 2.29 1gheA1 GLU 12 HG3 0.01 0.06 0.02 -0.04 2.34 2.39 1gheA1 SER 13 H 0.09 0.09 -0.21 -0.55 8.46 7.89 1gheA1 SER 13 HA 0.01 0.20 0.79 -0.75 4.49 4.73 1gheA1 SER 13 HB2 0.12 0.03 0.09 -0.04 3.95 4.15 1gheA1 SER 13 HB3 0.07 0.04 0.02 -0.04 3.93 4.02 1gheA1 PHE 14 H 0.23 0.35 -0.34 -0.55 8.34 8.02 1gheA1 PHE 14 HA 0.12 0.03 0.29 -0.75 4.62 4.31 1gheA1 PHE 14 HB2 0.01 0.14 0.06 -0.04 3.15 3.31 1gheA1 PHE 14 HB3 0.01 0.06 0.09 -0.04 3.06 3.17 1gheA1 PHE 14 HD2 -0.01 0.01 -0.18 -0.04 7.28 7.05 1gheA1 PHE 14 HE2 -0.07 0.01 -0.13 -0.04 7.38 7.14 1gheA1 PHE 14 HZ -0.12 0.17 -0.25 -0.04 7.32 7.07 1gheA1 ALA 15 H 0.17 0.24 -0.19 -0.55 8.40 8.08 1gheA1 ALA 15 HA 0.03 0.03 0.37 -0.75 4.34 4.02 1gheA1 ALA 15 HB3 0.06 0.03 0.04 -0.04 1.41 1.50 1gheA1 HIS 16 H 0.01 0.19 -0.40 -0.55 8.41 7.66 1gheA1 HIS 16 HA -0.16 0.03 0.39 -0.75 4.63 4.15 1gheA1 HIS 16 HB2 -0.23 -0.03 0.09 -0.04 3.26 3.05 1gheA1 HIS 16 HB3 -0.66 0.16 0.07 -0.04 3.20 2.72 1gheA1 HIS 16 HD2 -0.13 -0.01 0.01 -0.04 6.97 6.80 1gheA1 HIS 16 HE1 -0.11 -0.08 -0.46 -0.04 7.75 7.05 1gheA1 TYR 17 H -0.09 0.39 -0.24 -0.55 8.29 7.80 1gheA1 TYR 17 HA -0.08 0.17 0.75 -0.75 4.56 4.64 1gheA1 TYR 17 HB2 -0.14 0.08 -0.01 -0.04 3.06 2.95 1gheA1 TYR 17 HB3 -0.06 -0.06 0.02 -0.04 2.98 2.83 1gheA1 TYR 17 HD2 0.03 0.01 -0.14 -0.04 7.15 7.00 1gheA1 TYR 17 HE2 0.09 0.11 -0.11 -0.04 6.85 6.91 1gheA1 ARG 18 H -0.20 0.39 -0.17 -0.55 8.46 7.94 1gheA1 ARG 18 HA -0.32 0.02 0.34 -0.75 4.34 3.63 1gheA1 ARG 18 HB2 -0.31 0.07 0.07 -0.04 1.90 1.69 1gheA1 ARG 18 HB3 -0.04 0.08 0.13 -0.04 1.80 1.93 1gheA1 ARG 18 HG2 0.20 -0.04 -0.23 -0.04 1.67 1.56 1gheA1 ARG 18 HG3 0.07 -0.03 -0.03 -0.04 1.67 1.64 1gheA1 ARG 18 HD2 0.20 -0.00 -0.05 -0.04 3.22 3.33 1gheA1 ARG 18 HD3 0.04 0.02 -0.01 -0.04 3.22 3.24 1gheA1 HIS 19 H 0.11 0.26 -0.14 -0.55 8.41 8.09 1gheA1 HIS 19 HA 0.25 0.04 0.42 -0.75 4.63 4.58 1gheA1 HIS 19 HB2 0.06 0.03 0.10 -0.04 3.26 3.41 1gheA1 HIS 19 HB3 -0.00 0.06 0.09 -0.04 3.20 3.30 1gheA1 HIS 19 HD2 -0.01 0.04 -0.16 -0.04 6.97 6.80 1gheA1 HIS 19 HE1 0.02 0.01 -0.01 -0.04 7.75 7.72 1gheA1 GLY 20 H 0.08 0.21 -0.14 -0.55 8.43 8.03 1gheA1 GLY 20 HA2 -0.02 0.02 0.46 -0.51 4.01 3.95 1gheA1 GLY 20 HA3 0.06 0.09 0.40 -0.51 4.01 4.05 1gheA1 LEU 21 H 0.01 0.64 -0.16 -0.55 8.37 8.32 1gheA1 LEU 21 HA 0.08 0.06 0.46 -0.75 4.35 4.19 1gheA1 LEU 21 HB2 0.01 0.05 0.01 -0.04 1.64 1.67 1gheA1 LEU 21 HB3 0.01 0.05 0.06 -0.04 1.64 1.71 1gheA1 LEU 21 HG 0.45 -0.04 -0.15 -0.04 1.64 1.86 1gheA1 LEU 21 HD13 0.18 0.00 -0.05 -0.04 0.93 1.03 1gheA1 LEU 21 HD23 -0.08 -0.00 -0.09 -0.04 0.89 0.68 1gheA1 ALA 22 H -0.02 0.58 -0.11 -0.55 8.40 8.30 1gheA1 ALA 22 HA 0.09 0.03 0.34 -0.75 4.34 4.05 1gheA1 ALA 22 HB3 -0.35 0.00 -0.02 -0.04 1.41 1.00 1gheA1 GLN 23 H -0.25 0.67 -0.11 -0.55 8.47 8.24 1gheA1 GLN 23 HA -0.16 -0.02 0.43 -0.75 4.36 3.85 1gheA1 GLN 23 HB2 -0.16 0.12 0.15 -0.04 2.15 2.21 1gheA1 GLN 23 HB3 -0.09 -0.04 0.01 -0.04 2.02 1.86 1gheA1 GLN 23 HG2 -0.38 -0.06 0.02 -0.04 2.40 1.95 1gheA1 GLN 23 HG3 -0.86 0.14 0.04 -0.04 2.39 1.67 1gheA1 GLN 23 HE21 0.05 -0.01 -0.01 -0.04 6.97 6.96 1gheA1 GLN 23 HE22 -0.11 -0.01 -0.00 -0.04 7.69 7.52 1gheA1 LEU 24 H -0.02 0.44 -0.39 -0.55 8.37 7.85 1gheA1 LEU 24 HA -0.00 -0.01 0.40 -0.75 4.35 3.98 1gheA1 LEU 24 HB2 0.01 0.10 0.04 -0.04 1.64 1.76 1gheA1 LEU 24 HB3 0.05 0.15 0.15 -0.04 1.64 1.94 1gheA1 LEU 24 HG -0.01 0.00 -0.38 -0.04 1.64 1.22 1gheA1 LEU 24 HD13 -0.01 0.01 -0.17 -0.04 0.93 0.71 1gheA1 LEU 24 HD23 0.05 -0.02 -0.21 -0.04 0.89 0.67 1gheA1 LEU 25 H -0.01 0.53 -0.12 -0.55 8.37 8.22 1gheA1 LEU 25 HA -0.23 0.04 0.37 -0.75 4.35 3.78 1gheA1 LEU 25 HB2 -0.46 0.04 0.08 -0.04 1.64 1.25 1gheA1 LEU 25 HB3 -0.19 0.08 0.16 -0.04 1.64 1.64 1gheA1 LEU 25 HG -0.54 -0.05 -0.25 -0.04 1.64 0.75 1gheA1 LEU 25 HD13 -0.79 0.00 -0.02 -0.04 0.93 0.08 1gheA1 LEU 25 HD23 -1.07 -0.02 -0.03 -0.04 0.89 -0.28 1gheA1 PHE 26 H 0.03 0.61 -0.15 -0.55 8.34 8.27 1gheA1 PHE 26 HA -0.14 -0.02 0.31 -0.75 4.62 4.01 1gheA1 PHE 26 HB2 -0.14 0.01 0.09 -0.04 3.15 3.07 1gheA1 PHE 26 HB3 -0.09 0.12 0.19 -0.04 3.06 3.23 1gheA1 PHE 26 HD2 -0.02 -0.02 -0.13 -0.04 7.28 7.07 1gheA1 PHE 26 HE2 -0.03 -0.00 0.03 -0.04 7.38 7.33 1gheA1 PHE 26 HZ -0.18 0.01 0.01 -0.04 7.32 7.12 1gheA1 GLU 27 H 0.14 0.73 -0.06 -0.55 8.60 8.86 1gheA1 GLU 27 HA 0.06 0.01 0.42 -0.75 4.29 4.03 1gheA1 GLU 27 HB2 0.03 0.11 0.14 -0.04 2.09 2.33 1gheA1 GLU 27 HB3 0.03 -0.07 0.07 -0.04 1.99 1.97 1gheA1 GLU 27 HG2 0.19 0.09 0.09 -0.04 2.34 2.67 1gheA1 GLU 27 HG3 0.07 -0.05 0.03 -0.04 2.34 2.34 1gheA1 THR 28 H -0.08 0.53 -0.31 -0.55 8.28 7.87 1gheA1 THR 28 HA -0.08 0.04 0.49 -0.75 4.39 4.08 1gheA1 THR 28 HB -0.13 0.06 0.14 -0.04 4.32 4.35 1gheA1 THR 28 HG23 -0.10 -0.03 -0.13 -0.04 1.22 0.93 1gheA1 VAL 29 H -0.23 0.69 -0.04 -0.55 8.24 8.11 1gheA1 VAL 29 HA -0.19 0.10 0.44 -0.75 4.13 3.72 1gheA1 VAL 29 HB -0.56 0.11 0.13 -0.04 2.12 1.75 1gheA1 VAL 29 HG13 -0.40 -0.01 -0.21 -0.04 0.97 0.31 1gheA1 VAL 29 HG23 -0.22 0.00 -0.02 -0.04 0.95 0.68 1gheA1 HIS 30 H -0.39 0.62 -0.04 -0.55 8.41 8.06 1gheA1 HIS 30 HA -0.17 0.09 0.57 -0.75 4.63 4.36 1gheA1 HIS 30 HB2 -0.33 0.07 0.12 -0.04 3.26 3.08 1gheA1 HIS 30 HB3 -0.20 -0.05 0.13 -0.04 3.20 3.04 1gheA1 HIS 30 HD2 -2.11 -0.03 0.01 -0.04 6.97 4.79 1gheA1 HIS 30 HE1 -0.17 0.34 -0.01 -0.04 7.75 7.87 1gheA1 GLY 31 H -0.10 0.25 -0.69 -0.55 8.43 7.34 1gheA1 GLY 31 HA2 -0.03 0.04 0.62 -0.51 4.01 4.13 1gheA1 GLY 31 HA3 -0.05 0.02 0.38 -0.51 4.01 3.85 1gheA1 GLY 32 H -0.10 0.38 -0.51 -0.55 8.43 7.66 1gheA1 GLY 32 HA2 -0.06 0.00 0.31 -0.51 4.01 3.75 1gheA1 GLY 32 HA3 -0.05 0.07 0.65 -0.51 4.01 4.17 1gheA1 ALA 33 H -0.09 0.43 0.06 -0.55 8.40 8.26 1gheA1 ALA 33 HA -0.07 0.01 0.52 -0.75 4.34 4.04 1gheA1 ALA 33 HB3 -0.08 0.01 -0.02 -0.04 1.41 1.28 1gheA1 SER 34 H -0.05 0.09 0.16 -0.55 8.46 8.12 1gheA1 SER 34 HA 0.01 0.23 0.87 -0.75 4.49 4.84 1gheA1 SER 34 HB2 0.06 -0.12 0.24 -0.04 3.95 4.08 1gheA1 SER 34 HB3 0.16 0.02 0.03 -0.04 3.93 4.11 1gheA1 VAL 35 H -0.02 0.28 0.01 -0.55 8.24 7.96 1gheA1 VAL 35 HA -0.01 0.21 0.86 -0.75 4.13 4.44 1gheA1 VAL 35 HB -0.07 -0.01 0.16 -0.04 2.12 2.16 1gheA1 VAL 35 HG13 -0.05 -0.01 -0.25 -0.04 0.97 0.62 1gheA1 VAL 35 HG23 -0.07 0.03 -0.13 -0.04 0.95 0.74 1gheA1 GLY 36 H -0.06 0.13 -0.06 -0.55 8.43 7.90 1gheA1 GLY 36 HA2 -0.23 0.03 0.27 -0.51 4.01 3.57 1gheA1 GLY 36 HA3 -0.41 0.20 0.69 -0.51 4.01 3.98 1gheA1 PHE 37 H -0.00 0.06 -0.12 -0.55 8.34 7.74 1gheA1 PHE 37 HA -0.08 0.27 0.79 -0.75 4.62 4.85 1gheA1 PHE 37 HB2 -0.20 0.02 -0.04 -0.04 3.15 2.89 1gheA1 PHE 37 HB3 -0.13 -0.01 0.04 -0.04 3.06 2.92 1gheA1 PHE 37 HD2 -0.18 -0.01 -0.17 -0.04 7.28 6.88 1gheA1 PHE 37 HE2 -0.37 0.02 -0.05 -0.04 7.38 6.94 1gheA1 PHE 37 HZ -0.07 -0.02 -0.04 -0.04 7.32 7.15 1gheA1 ALA 39 HA -0.07 -0.03 0.16 -0.75 4.34 3.64 1gheA1 ALA 39 HB3 0.03 -0.01 0.02 -0.04 1.41 1.40 1gheA1 ASP 40 H 0.03 0.21 0.18 -0.55 8.40 8.28 1gheA1 ASP 40 HA 0.06 0.14 0.59 -0.75 4.63 4.67 1gheA1 ASP 40 HB2 0.05 -0.04 0.13 -0.04 2.71 2.81 1gheA1 ASP 40 HB3 0.04 0.03 0.10 -0.04 2.70 2.82 1gheA1 LEU 41 H 0.02 0.08 -0.33 -0.55 8.37 7.59 1gheA1 LEU 41 HA 0.05 -0.06 0.35 -0.75 4.35 3.94 1gheA1 LEU 41 HB2 -0.08 -0.05 0.05 -0.04 1.64 1.51 1gheA1 LEU 41 HB3 -0.25 0.07 0.01 -0.04 1.64 1.42 1gheA1 LEU 41 HG 0.00 0.08 -0.31 -0.04 1.64 1.38 1gheA1 LEU 41 HD13 -0.41 -0.04 -0.08 -0.04 0.93 0.37 1gheA1 LEU 41 HD23 -0.39 -0.00 -0.13 -0.04 0.89 0.33 1gheA1 ASP 42 H 0.10 0.03 0.16 -0.55 8.40 8.13 1gheA1 ASP 42 HA 0.38 0.30 0.78 -0.75 4.63 5.33 1gheA1 ASP 42 HB2 0.10 0.03 0.16 -0.04 2.71 2.96 1gheA1 ASP 42 HB3 0.11 0.14 0.00 -0.04 2.70 2.92 1gheA1 GLN 44 HA 0.28 -0.01 0.34 -0.75 4.36 4.22 1gheA1 GLN 44 HB2 0.09 -0.01 -0.03 -0.04 2.15 2.17 1gheA1 GLN 44 HB3 0.11 0.03 0.02 -0.04 2.02 2.15 1gheA1 GLN 44 HG2 0.08 0.05 0.05 -0.04 2.40 2.54 1gheA1 GLN 44 HG3 0.13 -0.01 0.12 -0.04 2.39 2.59 1gheA1 GLN 44 HE21 0.05 0.05 0.10 -0.04 6.97 7.13 1gheA1 GLN 44 HE22 0.07 -0.01 0.14 -0.04 7.69 7.85 1gheA1 GLN 45 H 0.08 0.23 -0.78 -0.55 8.47 7.45 1gheA1 GLN 45 HA 0.11 0.06 0.47 -0.75 4.36 4.26 1gheA1 GLN 45 HB2 0.03 0.07 0.20 -0.04 2.15 2.41 1gheA1 GLN 45 HB3 0.05 0.02 0.03 -0.04 2.02 2.08 1gheA1 GLN 45 HG2 0.11 0.03 0.02 -0.04 2.40 2.51 1gheA1 GLN 45 HG3 0.08 -0.02 -0.01 -0.04 2.39 2.41 1gheA1 GLN 45 HE21 0.08 0.25 -0.07 -0.04 6.97 7.19 1gheA1 GLN 45 HE22 0.08 -0.03 0.01 -0.04 7.69 7.70 1gheA1 ALA 46 H -0.03 0.54 0.21 -0.55 8.40 8.58 1gheA1 ALA 46 HA -0.09 0.08 0.45 -0.75 4.34 4.03 1gheA1 ALA 46 HB3 -0.13 0.02 0.02 -0.04 1.41 1.28 1gheA1 TYR 47 H -0.00 0.18 -0.33 -0.55 8.29 7.59 1gheA1 TYR 47 HA 0.09 0.04 0.41 -0.75 4.56 4.36 1gheA1 TYR 47 HB2 0.06 0.15 0.09 -0.04 3.06 3.33 1gheA1 TYR 47 HB3 0.06 -0.01 -0.03 -0.04 2.98 2.96 1gheA1 TYR 47 HD2 0.04 0.02 0.00 -0.04 7.15 7.17 1gheA1 TYR 47 HE2 0.06 -0.02 -0.04 -0.04 6.85 6.81 1gheA1 ALA 48 H 0.20 0.44 -0.23 -0.55 8.40 8.27 1gheA1 ALA 48 HA 0.14 -0.00 0.42 -0.75 4.34 4.14 1gheA1 ALA 48 HB3 0.15 0.05 0.11 -0.04 1.41 1.68 1gheA1 TRP 49 H 0.33 0.46 -0.21 -0.55 7.97 8.00 1gheA1 TRP 49 HA 0.14 0.03 0.40 -0.75 4.62 4.45 1gheA1 TRP 49 HB2 0.13 0.01 0.09 -0.04 3.23 3.41 1gheA1 TRP 49 HB3 -0.03 0.13 0.17 -0.04 3.23 3.47 1gheA1 TRP 49 HD1 0.28 -0.01 -0.01 -0.04 7.22 7.45 1gheA1 TRP 49 HE1 0.15 -0.01 -0.07 -0.04 10.20 10.24 1gheA1 TRP 49 HE3 -0.03 0.08 -0.05 -0.04 7.59 7.55 1gheA1 TRP 49 HZ2 0.10 -0.00 -0.09 -0.04 7.44 7.40 1gheA1 TRP 49 HZ3 -0.00 0.02 -0.18 -0.04 7.13 6.94 1gheA1 TRP 49 HH2 0.05 0.03 -0.09 -0.04 7.19 7.14 1gheA1 CYS 50 H 0.21 0.47 -0.18 -0.55 8.50 8.46 1gheA1 CYS 50 HA -0.58 0.03 0.33 -0.75 4.58 3.60 1gheA1 CYS 50 HB2 0.18 0.12 0.20 -0.04 2.97 3.44 1gheA1 CYS 50 HB3 0.16 -0.08 -0.07 -0.04 2.97 2.94 1gheA1 ASP 51 H 0.11 0.69 -0.07 -0.55 8.40 8.59 1gheA1 ASP 51 HA 0.05 -0.03 0.42 -0.75 4.63 4.31 1gheA1 ASP 51 HB2 0.06 0.12 0.12 -0.04 2.71 2.97 1gheA1 ASP 51 HB3 0.02 -0.06 0.05 -0.04 2.70 2.67 1gheA1 GLY 52 H -0.06 0.45 -0.51 -0.55 8.43 7.76 1gheA1 GLY 52 HA2 -0.06 -0.03 0.39 -0.51 4.01 3.81 1gheA1 GLY 52 HA3 -0.05 0.08 0.31 -0.51 4.01 3.84 1gheA1 LEU 53 H -0.24 0.57 -0.46 -0.55 8.37 7.69 1gheA1 LEU 53 HA -0.17 0.11 0.66 -0.75 4.35 4.19 1gheA1 LEU 53 HB2 -0.16 0.10 0.01 -0.04 1.64 1.55 1gheA1 LEU 53 HB3 -0.17 -0.09 0.00 -0.04 1.64 1.35 1gheA1 LEU 53 HG -0.79 0.27 0.05 -0.04 1.64 1.12 1gheA1 LEU 53 HD13 -0.72 -0.02 -0.08 -0.04 0.93 0.07 1gheA1 LEU 53 HD23 -0.27 -0.02 -0.13 -0.04 0.89 0.43 1gheA1 LYS 54 H -0.36 0.42 -0.16 -0.55 8.42 7.76 1gheA1 LYS 54 HA -0.62 0.01 0.27 -0.75 4.32 3.24 1gheA1 LYS 54 HB2 -0.74 0.08 0.17 -0.04 1.87 1.33 1gheA1 LYS 54 HB3 -0.33 0.04 0.10 -0.04 1.79 1.56 1gheA1 LYS 54 HG2 -0.34 -0.03 -0.05 -0.04 1.46 1.00 1gheA1 LYS 54 HG3 -0.93 -0.04 0.04 -0.04 1.46 0.49 1gheA1 LYS 54 HD2 -0.17 -0.01 0.01 -0.04 1.69 1.48 1gheA1 LYS 54 HD3 -0.38 -0.02 -0.00 -0.04 1.68 1.23 1gheA1 LYS 54 HE2 -0.17 -0.00 -0.00 -0.04 2.99 2.78 1gheA1 LYS 54 HE3 -0.08 -0.02 0.01 -0.04 2.99 2.85 1gheA1 ALA 55 H -0.17 0.24 -0.16 -0.55 8.40 7.77 1gheA1 ALA 55 HA -0.11 0.06 0.42 -0.75 4.34 3.96 1gheA1 ALA 55 HB3 -0.08 0.03 0.06 -0.04 1.41 1.38 1gheA1 ASP 56 H -0.11 0.22 -0.19 -0.55 8.40 7.78 1gheA1 ASP 56 HA -0.06 0.05 0.44 -0.75 4.63 4.31 1gheA1 ASP 56 HB2 -0.08 0.15 0.10 -0.04 2.71 2.84 1gheA1 ASP 56 HB3 -0.05 -0.04 -0.00 -0.04 2.70 2.56 1gheA1 ILE 57 H -0.14 0.46 -0.19 -0.55 8.25 7.83 1gheA1 ILE 57 HA -0.11 0.37 0.53 -0.75 4.18 4.23 1gheA1 ILE 57 HB -0.18 0.06 0.06 -0.04 1.89 1.79 1gheA1 ILE 57 HG12 -0.10 0.03 -0.13 -0.04 1.49 1.25 1gheA1 ILE 57 HG13 -0.11 0.07 -0.06 -0.04 1.21 1.07 1gheA1 ILE 57 HG23 -0.05 -0.02 -0.27 -0.04 0.93 0.55 1gheA1 ILE 57 HD13 0.02 -0.04 -0.21 -0.04 0.88 0.61 1gheA1 ALA 58 H -0.12 0.47 -0.10 -0.55 8.40 8.10 1gheA1 ALA 58 HA -0.06 -0.05 0.47 -0.75 4.34 3.95 1gheA1 ALA 58 HB3 -0.07 0.00 0.14 -0.04 1.41 1.44 1gheA1 ALA 59 H -0.06 0.32 -0.23 -0.55 8.40 7.87 1gheA1 ALA 59 HA -0.03 0.04 0.50 -0.75 4.34 4.10 1gheA1 ALA 59 HB3 -0.03 -0.02 0.11 -0.04 1.41 1.43 1gheA1 GLY 60 H -0.06 0.31 -0.26 -0.55 8.43 7.88 1gheA1 GLY 60 HA2 -0.06 0.10 0.30 -0.51 4.01 3.84 1gheA1 GLY 60 HA3 -0.01 0.12 0.60 -0.51 4.01 4.20 1gheA1 SER 61 H -0.04 0.16 0.01 -0.55 8.46 8.05 1gheA1 SER 61 HA -0.04 0.19 0.63 -0.75 4.49 4.52 1gheA1 SER 61 HB2 -0.01 0.03 0.07 -0.04 3.95 4.00 1gheA1 SER 61 HB3 -0.02 0.02 0.01 -0.04 3.93 3.90 1gheA1 LEU 62 H -0.07 0.31 -0.05 -0.55 8.37 8.02 1gheA1 LEU 62 HA -0.04 0.23 0.94 -0.75 4.35 4.73 1gheA1 LEU 62 HB2 -0.03 -0.02 -0.08 -0.04 1.64 1.47 1gheA1 LEU 62 HB3 -0.07 -0.12 -0.19 -0.04 1.64 1.22 1gheA1 LEU 62 HG -0.05 0.03 -0.37 -0.04 1.64 1.20 1gheA1 LEU 62 HD13 0.03 0.03 -0.12 -0.04 0.93 0.83 1gheA1 LEU 62 HD23 -0.04 -0.00 -0.08 -0.04 0.89 0.72 1gheA1 LEU 63 H -0.07 0.68 0.28 -0.55 8.37 8.71 1gheA1 LEU 63 HA -0.34 0.20 0.97 -0.75 4.35 4.43 1gheA1 LEU 63 HB2 -0.14 -0.04 0.14 -0.04 1.64 1.56 1gheA1 LEU 63 HB3 -1.02 -0.02 -0.01 -0.04 1.64 0.55 1gheA1 LEU 63 HG -0.23 0.06 -0.10 -0.04 1.64 1.34 1gheA1 LEU 63 HD13 -0.18 -0.03 -0.25 -0.04 0.93 0.43 1gheA1 LEU 63 HD23 -0.04 -0.00 -0.07 -0.04 0.89 0.73 1gheA1 LEU 64 H -0.56 0.29 0.21 -0.55 8.37 7.77 1gheA1 LEU 64 HA -0.06 0.31 1.15 -0.75 4.35 5.00 1gheA1 LEU 64 HB2 -0.06 0.01 -0.16 -0.04 1.64 1.39 1gheA1 LEU 64 HB3 -0.12 -0.03 0.04 -0.04 1.64 1.50 1gheA1 LEU 64 HG -0.03 -0.01 -0.35 -0.04 1.64 1.21 1gheA1 LEU 64 HD13 0.09 0.05 0.00 -0.04 0.93 1.03 1gheA1 LEU 64 HD23 0.06 -0.03 -0.13 -0.04 0.89 0.74 1gheA1 TRP 65 H 0.33 0.66 0.42 -0.55 7.97 8.84 1gheA1 TRP 65 HA -0.03 0.20 1.22 -0.75 4.62 5.25 1gheA1 TRP 65 HB2 0.01 -0.06 0.03 -0.04 3.23 3.18 1gheA1 TRP 65 HB3 -0.01 0.05 -0.00 -0.04 3.23 3.22 1gheA1 TRP 65 HD1 0.01 -0.03 -0.34 -0.04 7.22 6.82 1gheA1 TRP 65 HE1 0.04 0.01 -0.11 -0.04 10.20 10.09 1gheA1 TRP 65 HE3 0.03 0.14 -0.25 -0.04 7.59 7.47 1gheA1 TRP 65 HZ2 0.06 0.03 -0.12 -0.04 7.44 7.36 1gheA1 TRP 65 HZ3 0.03 -0.03 -0.26 -0.04 7.13 6.83 1gheA1 TRP 65 HH2 0.02 0.06 -0.12 -0.04 7.19 7.11 1gheA1 VAL 66 H 0.06 0.64 0.41 -0.55 8.24 8.80 1gheA1 VAL 66 HA 0.04 0.28 0.99 -0.75 4.13 4.69 1gheA1 VAL 66 HB -0.13 0.02 0.03 -0.04 2.12 2.00 1gheA1 VAL 66 HG13 -0.14 -0.02 -0.17 -0.04 0.97 0.60 1gheA1 VAL 66 HG23 -0.61 -0.01 -0.15 -0.04 0.95 0.15 1gheA1 VAL 67 H 0.01 0.55 0.26 -0.55 8.24 8.50 1gheA1 VAL 67 HA 0.02 0.26 0.75 -0.75 4.13 4.40 1gheA1 VAL 67 HB 0.01 -0.12 0.09 -0.04 2.12 2.06 1gheA1 VAL 67 HG13 0.02 0.00 -0.28 -0.04 0.97 0.67 1gheA1 VAL 67 HG23 0.01 -0.00 -0.18 -0.04 0.95 0.75 1gheA1 ALA 68 H 0.03 0.67 0.22 -0.55 8.40 8.77 1gheA1 ALA 68 HA 0.05 0.17 1.00 -0.75 4.34 4.81 1gheA1 ALA 68 HB3 0.11 0.01 -0.30 -0.04 1.41 1.19 1gheA1 GLU 69 H 0.08 0.64 0.12 -0.55 8.60 8.90 1gheA1 GLU 69 HA 0.07 0.15 0.80 -0.75 4.29 4.56 1gheA1 GLU 69 HB2 0.04 0.10 0.07 -0.04 2.09 2.25 1gheA1 GLU 69 HB3 0.05 -0.03 0.23 -0.04 1.99 2.19 1gheA1 GLU 69 HG2 0.05 -0.06 -0.18 -0.04 2.34 2.11 1gheA1 GLU 69 HG3 0.04 0.08 0.03 -0.04 2.34 2.46 1gheA1 ASP 70 H 0.11 0.21 -0.04 -0.55 8.40 8.14 1gheA1 ASP 70 HA 0.15 0.06 0.28 -0.75 4.63 4.37 1gheA1 ASP 70 HB2 0.07 0.02 -0.18 -0.04 2.71 2.58 1gheA1 ASP 70 HB3 0.07 -0.03 0.36 -0.04 2.70 3.06 1gheA1 ASP 71 H 0.05 0.13 0.21 -0.55 8.40 8.24 1gheA1 ASP 71 HA -0.04 0.17 0.56 -0.75 4.63 4.56 1gheA1 ASP 71 HB2 -0.28 0.05 0.19 -0.04 2.71 2.63 1gheA1 ASP 71 HB3 -0.61 -0.01 0.09 -0.04 2.70 2.13 1gheA1 ASN 72 H 0.08 0.53 -0.13 -0.55 8.53 8.46 1gheA1 ASN 72 HA 0.06 0.05 0.59 -0.75 4.76 4.70 1gheA1 ASN 72 HB2 0.04 -0.03 0.13 -0.04 2.88 2.98 1gheA1 ASN 72 HB3 0.05 0.04 0.26 -0.04 2.79 3.11 1gheA1 ASN 72 HD21 0.02 0.02 -0.07 -0.04 7.03 6.96 1gheA1 ASN 72 HD22 0.03 0.00 0.00 -0.04 7.74 7.73 1gheA1 VAL 73 H 0.07 0.16 0.18 -0.55 8.24 8.09 1gheA1 VAL 73 HA 0.05 0.12 0.65 -0.75 4.13 4.19 1gheA1 VAL 73 HB 0.04 0.01 -0.02 -0.04 2.12 2.11 1gheA1 VAL 73 HG13 0.01 -0.00 -0.25 -0.04 0.97 0.69 1gheA1 VAL 73 HG23 0.10 0.05 -0.10 -0.04 0.95 0.97 1gheA1 LEU 74 H 0.02 0.63 0.45 -0.55 8.37 8.92 1gheA1 LEU 74 HA 0.01 0.09 0.65 -0.75 4.35 4.34 1gheA1 LEU 74 HB2 0.01 0.05 0.04 -0.04 1.64 1.70 1gheA1 LEU 74 HB3 0.00 -0.05 0.05 -0.04 1.64 1.60 1gheA1 LEU 74 HG 0.03 0.05 -0.03 -0.04 1.64 1.65 1gheA1 LEU 74 HD13 0.02 0.00 -0.08 -0.04 0.93 0.82 1gheA1 LEU 74 HD23 0.02 -0.00 -0.14 -0.04 0.89 0.72 1gheA1 ALA 75 H 0.01 0.33 0.23 -0.55 8.40 8.43 1gheA1 ALA 75 HA -0.00 0.15 0.62 -0.75 4.34 4.35 1gheA1 ALA 75 HB3 -0.01 0.02 -0.11 -0.04 1.41 1.26 1gheA1 SER 76 H 0.02 0.35 0.27 -0.55 8.46 8.56 1gheA1 SER 76 HA 0.10 0.18 0.77 -0.75 4.49 4.78 1gheA1 SER 76 HB2 0.07 -0.05 -0.18 -0.04 3.95 3.74 1gheA1 SER 76 HB3 0.12 0.00 -0.02 -0.04 3.93 3.99 1gheA1 ALA 77 H 0.24 0.50 0.39 -0.55 8.40 8.99 1gheA1 ALA 77 HA 0.15 0.22 0.50 -0.75 4.34 4.46 1gheA1 ALA 77 HB3 0.12 -0.01 -0.02 -0.04 1.41 1.47 1gheA1 GLN 78 H 0.21 0.48 0.27 -0.55 8.47 8.88 1gheA1 GLN 78 HA 0.28 0.32 1.10 -0.75 4.36 5.30 1gheA1 GLN 78 HB2 0.18 0.02 -0.03 -0.04 2.15 2.28 1gheA1 GLN 78 HB3 0.13 -0.01 -0.02 -0.04 2.02 2.07 1gheA1 GLN 78 HG2 0.10 0.02 -0.03 -0.04 2.40 2.45 1gheA1 GLN 78 HG3 0.21 -0.04 -0.43 -0.04 2.39 2.09 1gheA1 GLN 78 HE21 0.60 -0.02 -0.11 -0.04 6.97 7.39 1gheA1 GLN 78 HE22 0.35 0.02 -0.13 -0.04 7.69 7.89 1gheA1 LEU 79 H 0.20 0.56 0.30 -0.55 8.37 8.88 1gheA1 LEU 79 HA 0.15 0.24 0.95 -0.75 4.35 4.93 1gheA1 LEU 79 HB2 0.39 -0.03 -0.09 -0.04 1.64 1.88 1gheA1 LEU 79 HB3 0.33 -0.05 0.10 -0.04 1.64 1.99 1gheA1 LEU 79 HG 0.09 0.01 -0.38 -0.04 1.64 1.32 1gheA1 LEU 79 HD13 0.09 0.04 -0.23 -0.04 0.93 0.79 1gheA1 LEU 79 HD23 0.17 0.02 -0.12 -0.04 0.89 0.93 1gheA1 SER 80 H 0.05 0.78 0.27 -0.55 8.46 9.02 1gheA1 SER 80 HA 0.02 0.18 0.97 -0.75 4.49 4.90 1gheA1 SER 80 HB2 0.05 -0.05 0.03 -0.04 3.95 3.94 1gheA1 SER 80 HB3 0.03 -0.07 0.22 -0.04 3.93 4.07 1gheA1 LEU 81 H -0.01 0.64 0.29 -0.55 8.37 8.74 1gheA1 LEU 81 HA 0.03 0.05 0.66 -0.75 4.35 4.33 1gheA1 LEU 81 HB2 -0.03 -0.01 0.22 -0.04 1.64 1.78 1gheA1 LEU 81 HB3 0.00 0.12 0.04 -0.04 1.64 1.75 1gheA1 LEU 81 HG -0.11 -0.03 -0.05 -0.04 1.64 1.41 1gheA1 LEU 81 HD13 -0.27 0.03 0.04 -0.04 0.93 0.69 1gheA1 LEU 81 HD23 -0.06 -0.01 -0.09 -0.04 0.89 0.70 1gheA1 CYS 82 H 0.06 0.49 0.37 -0.55 8.50 8.87 1gheA1 CYS 82 HA 0.05 -0.08 0.47 -0.75 4.58 4.26 1gheA1 CYS 82 HB2 0.09 -0.04 0.09 -0.04 2.97 3.06 1gheA1 CYS 82 HB3 0.06 0.39 0.22 -0.04 2.97 3.59 1gheA1 GLN 83 H 0.03 0.02 0.20 -0.55 8.47 8.17 1gheA1 GLN 83 HA 0.02 0.27 0.74 -0.75 4.36 4.64 1gheA1 GLN 83 HB2 0.02 -0.08 0.05 -0.04 2.15 2.09 1gheA1 GLN 83 HB3 0.01 -0.03 0.11 -0.04 2.02 2.07 1gheA1 GLN 83 HG2 0.01 0.23 -0.03 -0.04 2.40 2.57 1gheA1 GLN 83 HG3 0.01 -0.09 0.01 -0.04 2.39 2.28 1gheA1 GLN 83 HE21 0.01 0.02 -0.06 -0.04 6.97 6.89 1gheA1 GLN 83 HE22 0.00 0.26 -0.12 -0.04 7.69 7.79 1gheA1 LYS 84 H 0.03 -0.00 -0.05 -0.55 8.42 7.85 1gheA1 LYS 84 HA 0.01 0.15 0.51 -0.75 4.32 4.25 1gheA1 LYS 84 HB2 0.02 -0.04 0.05 -0.04 1.87 1.86 1gheA1 LYS 84 HB3 0.01 -0.02 0.02 -0.04 1.79 1.76 1gheA1 LYS 84 HG2 0.02 0.06 0.03 -0.04 1.46 1.52 1gheA1 LYS 84 HG3 0.02 -0.03 0.07 -0.04 1.46 1.48 1gheA1 LYS 84 HD2 0.01 0.00 -0.01 -0.04 1.69 1.66 1gheA1 LYS 84 HD3 0.01 0.00 0.00 -0.04 1.68 1.65 1gheA1 LYS 84 HE2 0.02 0.01 -0.00 -0.04 2.99 2.98 1gheA1 LYS 84 HE3 0.02 0.01 -0.00 -0.04 2.99 2.98 1gheA1 PRO 85 HA 0.01 0.15 0.35 -0.51 4.44 4.44 1gheA1 PRO 85 HB2 0.01 -0.03 0.07 -0.04 2.28 2.29 1gheA1 PRO 85 HB3 0.01 0.05 0.10 -0.04 2.02 2.14 1gheA1 PRO 85 HG2 0.01 0.02 0.10 -0.04 2.03 2.12 1gheA1 PRO 85 HG3 0.01 0.10 0.12 -0.04 2.03 2.22 1gheA1 PRO 85 HD2 0.01 0.04 0.20 -0.04 3.68 3.89 1gheA1 PRO 85 HD3 0.01 0.20 0.28 -0.04 3.65 4.10 1gheA1 ASN 86 H 0.01 0.05 -0.31 -0.55 8.53 7.74 1gheA1 ASN 86 HA 0.01 0.26 0.93 -0.75 4.76 5.20 1gheA1 ASN 86 HB2 0.00 0.02 0.16 -0.04 2.88 3.02 1gheA1 ASN 86 HB3 0.00 -0.01 0.01 -0.04 2.79 2.75 1gheA1 ASN 86 HD21 -0.00 -0.00 -0.05 -0.04 7.03 6.94 1gheA1 ASN 86 HD22 -0.00 0.01 -0.00 -0.04 7.74 7.70 1gheA1 GLY 87 H 0.02 0.66 -0.30 -0.55 8.43 8.26 1gheA1 GLY 87 HA2 0.02 0.18 0.88 -0.51 4.01 4.58 1gheA1 GLY 87 HA3 0.02 -0.06 0.30 -0.51 4.01 3.77 1gheA1 LEU 88 H 0.02 0.17 -0.24 -0.55 8.37 7.78 1gheA1 LEU 88 HA 0.04 0.25 0.39 -0.75 4.35 4.27 1gheA1 LEU 88 HB2 0.03 -0.05 0.03 -0.04 1.64 1.61 1gheA1 LEU 88 HB3 0.04 0.08 0.13 -0.04 1.64 1.85 1gheA1 LEU 88 HG 0.02 0.05 -0.03 -0.04 1.64 1.64 1gheA1 LEU 88 HD13 0.03 -0.02 0.01 -0.04 0.93 0.91 1gheA1 LEU 88 HD23 0.03 0.00 -0.17 -0.04 0.89 0.71 1gheA1 ASN 89 H 0.03 -0.02 -0.50 -0.55 8.53 7.50 1gheA1 ASN 89 HA 0.05 0.37 0.86 -0.75 4.76 5.28 1gheA1 ASN 89 HB2 0.02 0.01 0.07 -0.04 2.88 2.94 1gheA1 ASN 89 HB3 0.02 -0.01 0.03 -0.04 2.79 2.78 1gheA1 ASN 89 HD21 0.02 0.01 -0.05 -0.04 7.03 6.97 1gheA1 ASN 89 HD22 0.01 0.02 -0.07 -0.04 7.74 7.66 1gheA1 ARG 90 H 0.06 0.43 -0.07 -0.55 8.46 8.33 1gheA1 ARG 90 HA 0.10 0.35 1.28 -0.75 4.34 5.32 1gheA1 ARG 90 HB2 0.19 0.01 0.07 -0.04 1.90 2.13 1gheA1 ARG 90 HB3 0.06 -0.10 -0.05 -0.04 1.80 1.67 1gheA1 ARG 90 HG2 0.06 0.08 0.16 -0.04 1.67 1.92 1gheA1 ARG 90 HG3 0.13 -0.02 -0.13 -0.04 1.67 1.61 1gheA1 ARG 90 HD2 0.00 0.01 -0.07 -0.04 3.22 3.12 1gheA1 ARG 90 HD3 -0.02 -0.02 -0.02 -0.04 3.22 3.12 1gheA1 ALA 91 H 0.15 0.56 0.42 -0.55 8.40 8.98 1gheA1 ALA 91 HA 0.07 0.12 0.83 -0.75 4.34 4.60 1gheA1 ALA 91 HB3 0.07 0.02 -0.08 -0.04 1.41 1.37 1gheA1 GLU 92 H -0.01 0.64 0.34 -0.55 8.60 9.02 1gheA1 GLU 92 HA -0.50 0.26 1.11 -0.75 4.29 4.41 1gheA1 GLU 92 HB2 -0.17 -0.05 0.03 -0.04 2.09 1.86 1gheA1 GLU 92 HB3 -0.05 -0.06 0.12 -0.04 1.99 1.96 1gheA1 GLU 92 HG2 -0.10 0.15 -0.16 -0.04 2.34 2.19 1gheA1 GLU 92 HG3 -0.39 0.08 0.06 -0.04 2.34 2.05 1gheA1 VAL 93 H -0.14 0.56 0.38 -0.55 8.24 8.49 1gheA1 VAL 93 HA 0.05 0.21 0.87 -0.75 4.13 4.51 1gheA1 VAL 93 HB -0.09 -0.05 0.07 -0.04 2.12 2.01 1gheA1 VAL 93 HG13 0.06 -0.01 -0.09 -0.04 0.97 0.89 1gheA1 VAL 93 HG23 0.05 0.01 -0.09 -0.04 0.95 0.88 1gheA1 GLN 94 H 0.10 0.72 0.34 -0.55 8.47 9.08 1gheA1 GLN 94 HA 0.06 0.09 0.65 -0.75 4.36 4.40 1gheA1 GLN 94 HB2 0.11 -0.04 0.08 -0.04 2.15 2.25 1gheA1 GLN 94 HB3 0.06 0.09 -0.16 -0.04 2.02 1.96 1gheA1 GLN 94 HG2 0.10 0.04 -0.19 -0.04 2.40 2.30 1gheA1 GLN 94 HG3 0.15 -0.01 -0.22 -0.04 2.39 2.27 1gheA1 GLN 94 HE21 0.09 0.00 -0.09 -0.04 6.97 6.94 1gheA1 GLN 94 HE22 0.12 -0.01 -0.14 -0.04 7.69 7.62 1gheA1 LYS 95 H 0.09 0.17 0.14 -0.55 8.42 8.27 1gheA1 LYS 95 HA 0.06 0.08 0.34 -0.75 4.32 4.04 1gheA1 LYS 95 HB2 0.27 0.07 -0.28 -0.04 1.87 1.89 1gheA1 LYS 95 HB3 0.26 0.02 0.11 -0.04 1.79 2.14 1gheA1 LYS 95 HG2 0.20 -0.07 -0.05 -0.04 1.46 1.51 1gheA1 LYS 95 HG3 0.56 0.01 -0.09 -0.04 1.46 1.90 1gheA1 LYS 95 HD2 -0.17 -0.02 -0.00 -0.04 1.69 1.46 1gheA1 LYS 95 HD3 -0.02 -0.01 0.07 -0.04 1.68 1.69 1gheA1 LYS 95 HE2 -0.11 -0.06 -0.02 -0.04 2.99 2.76 1gheA1 LYS 95 HE3 -0.25 0.16 0.08 -0.04 2.99 2.94 1gheA1 LEU 96 H 0.07 0.04 -0.24 -0.55 8.37 7.68 1gheA1 LEU 96 HA 0.05 0.33 0.71 -0.75 4.35 4.69 1gheA1 LEU 96 HB2 0.07 0.01 0.02 -0.04 1.64 1.70 1gheA1 LEU 96 HB3 0.04 -0.07 0.04 -0.04 1.64 1.61 1gheA1 LEU 96 HG -0.25 -0.00 -0.05 -0.04 1.64 1.31 1gheA1 LEU 96 HD13 -0.05 0.05 0.05 -0.04 0.93 0.94 1gheA1 LEU 96 HD23 -0.29 -0.02 -0.07 -0.04 0.89 0.47 1gheA1 VAL 98 HA -0.05 -0.03 0.41 -0.75 4.13 3.71 1gheA1 VAL 98 HB -0.11 -0.04 -0.02 -0.04 2.12 1.90 1gheA1 VAL 98 HG13 -0.05 0.04 -0.26 -0.04 0.97 0.66 1gheA1 VAL 98 HG23 -0.12 -0.06 -0.07 -0.04 0.95 0.65 1gheA1 LEU 99 H -0.02 0.61 0.24 -0.55 8.37 8.65 1gheA1 LEU 99 HA -0.02 0.10 0.41 -0.75 4.35 4.08 1gheA1 LEU 99 HB2 -0.01 -0.01 0.19 -0.04 1.64 1.77 1gheA1 LEU 99 HB3 -0.01 -0.14 0.03 -0.04 1.64 1.49 1gheA1 LEU 99 HG -0.00 0.11 0.10 -0.04 1.64 1.81 1gheA1 LEU 99 HD13 0.01 -0.02 0.02 -0.04 0.93 0.89 1gheA1 LEU 99 HD23 0.00 -0.00 0.01 -0.04 0.89 0.86 1gheA1 PRO 100 HA -0.04 0.09 0.47 -0.51 4.44 4.45 1gheA1 PRO 100 HB2 -0.01 -0.06 0.11 -0.04 2.28 2.28 1gheA1 PRO 100 HB3 -0.02 0.05 0.11 -0.04 2.02 2.11 1gheA1 PRO 100 HG2 -0.02 0.10 0.08 -0.04 2.03 2.15 1gheA1 PRO 100 HG3 -0.04 0.08 0.11 -0.04 2.03 2.15 1gheA1 PRO 100 HD2 -0.01 0.02 0.18 -0.04 3.68 3.83 1gheA1 PRO 100 HD3 -0.03 0.21 0.10 -0.04 3.65 3.89 1gheA1 SER 101 H -0.01 0.09 -0.20 -0.55 8.46 7.79 1gheA1 SER 101 HA -0.01 0.14 0.52 -0.75 4.49 4.38 1gheA1 SER 101 HB2 -0.00 0.02 0.10 -0.04 3.95 4.03 1gheA1 SER 101 HB3 -0.00 -0.01 0.06 -0.04 3.93 3.94 1gheA1 ALA 102 H -0.02 0.50 -0.47 -0.55 8.40 7.86 1gheA1 ALA 102 HA -0.01 0.19 0.83 -0.75 4.34 4.60 1gheA1 ALA 102 HB3 -0.01 -0.01 0.05 -0.04 1.41 1.39 1gheA1 ARG 103 H -0.03 0.35 -0.23 -0.55 8.46 8.00 1gheA1 ARG 103 HA -0.05 -0.09 0.50 -0.75 4.34 3.94 1gheA1 ARG 103 HB2 -0.04 0.19 0.11 -0.04 1.90 2.11 1gheA1 ARG 103 HB3 -0.06 -0.13 0.06 -0.04 1.80 1.63 1gheA1 ARG 103 HG2 -0.10 -0.12 -0.04 -0.04 1.67 1.37 1gheA1 ARG 103 HG3 -0.06 0.27 -0.17 -0.04 1.67 1.68 1gheA1 ARG 103 HD2 -0.06 0.04 0.08 -0.04 3.22 3.24 1gheA1 ARG 103 HD3 -0.09 -0.13 0.01 -0.04 3.22 2.98 1gheA1 GLY 104 H -0.03 0.03 0.17 -0.55 8.43 8.05 1gheA1 GLY 104 HA2 -0.01 -0.02 0.33 -0.51 4.01 3.80 1gheA1 GLY 104 HA3 -0.01 0.18 0.49 -0.51 4.01 4.16 1gheA1 ARG 105 H -0.01 -0.06 -0.05 -0.55 8.46 7.78 1gheA1 ARG 105 HA -0.00 0.27 0.84 -0.75 4.34 4.69 1gheA1 ARG 105 HB2 -0.01 0.10 -0.04 -0.04 1.90 1.92 1gheA1 ARG 105 HB3 -0.00 -0.01 0.09 -0.04 1.80 1.83 1gheA1 ARG 105 HG2 -0.00 -0.01 -0.07 -0.04 1.67 1.55 1gheA1 ARG 105 HG3 -0.01 0.11 -0.44 -0.04 1.67 1.29 1gheA1 ARG 105 HD2 -0.01 0.09 -0.07 -0.04 3.22 3.19 1gheA1 ARG 105 HD3 -0.00 -0.06 -0.03 -0.04 3.22 3.09 1gheA1 GLY 106 H 0.01 -0.03 0.03 -0.55 8.43 7.90 1gheA1 GLY 106 HA2 0.03 -0.00 0.29 -0.51 4.01 3.82 1gheA1 GLY 106 HA3 0.01 0.27 0.50 -0.51 4.01 4.29 1gheA1 LEU 107 H -0.00 0.10 -0.19 -0.55 8.37 7.73 1gheA1 LEU 107 HA 0.00 0.16 0.36 -0.75 4.35 4.12 1gheA1 LEU 107 HB2 -0.03 -0.00 -0.01 -0.04 1.64 1.56 1gheA1 LEU 107 HB3 -0.01 0.00 -0.10 -0.04 1.64 1.49 1gheA1 LEU 107 HG -0.01 0.01 -0.09 -0.04 1.64 1.51 1gheA1 LEU 107 HD13 -0.01 0.02 -0.09 -0.04 0.93 0.81 1gheA1 LEU 107 HD23 0.00 0.01 -0.14 -0.04 0.89 0.73 1gheA1 GLY 108 H -0.02 0.01 -0.14 -0.55 8.43 7.73 1gheA1 GLY 108 HA2 -0.08 0.11 0.32 -0.51 4.01 3.85 1gheA1 GLY 108 HA3 -0.17 0.04 0.20 -0.51 4.01 3.57 1gheA1 ARG 109 H 0.16 -0.04 -0.36 -0.55 8.46 7.66 1gheA1 ARG 109 HA 0.09 0.10 0.28 -0.75 4.34 4.06 1gheA1 ARG 109 HB2 0.04 -0.09 0.03 -0.04 1.90 1.84 1gheA1 ARG 109 HB3 0.03 0.08 0.05 -0.04 1.80 1.92 1gheA1 ARG 109 HG2 -0.02 0.06 -0.19 -0.04 1.67 1.49 1gheA1 ARG 109 HG3 -0.06 0.03 0.00 -0.04 1.67 1.60 1gheA1 ARG 109 HD2 -0.01 -0.01 -0.05 -0.04 3.22 3.11 1gheA1 ARG 109 HD3 -0.03 0.02 -0.04 -0.04 3.22 3.12 1gheA1 GLN 110 H 0.02 0.35 -0.24 -0.55 8.47 8.06 1gheA1 GLN 110 HA -0.02 0.02 0.33 -0.75 4.36 3.93 1gheA1 GLN 110 HB2 -0.00 0.04 0.07 -0.04 2.15 2.21 1gheA1 GLN 110 HB3 -0.01 0.07 0.09 -0.04 2.02 2.14 1gheA1 GLN 110 HG2 -0.02 -0.03 -0.27 -0.04 2.40 2.03 1gheA1 GLN 110 HG3 -0.02 -0.01 -0.03 -0.04 2.39 2.29 1gheA1 GLN 110 HE21 0.01 0.03 -0.05 -0.04 6.97 6.93 1gheA1 GLN 110 HE22 0.00 -0.03 -0.03 -0.04 7.69 7.59 1gheA1 LEU 111 H -0.01 0.49 -0.31 -0.55 8.37 7.99 1gheA1 LEU 111 HA -0.16 -0.02 0.23 -0.75 4.35 3.65 1gheA1 LEU 111 HB2 -0.01 0.16 0.05 -0.04 1.64 1.80 1gheA1 LEU 111 HB3 -0.04 -0.08 -0.04 -0.04 1.64 1.45 1gheA1 LEU 111 HG -0.01 0.01 -0.18 -0.04 1.64 1.42 1gheA1 LEU 111 HD13 0.01 -0.01 -0.34 -0.04 0.93 0.55 1gheA1 LEU 111 HD23 0.05 -0.02 -0.29 -0.04 0.89 0.58 1gheA1 ASP 113 HA -0.03 -0.07 0.30 -0.75 4.63 4.07 1gheA1 ASP 113 HB2 -0.05 0.12 0.03 -0.04 2.71 2.76 1gheA1 ASP 113 HB3 -0.04 -0.09 -0.04 -0.04 2.70 2.48 1gheA1 GLU 114 H -0.20 0.55 -1.07 -0.55 8.60 7.33 1gheA1 GLU 114 HA -0.17 -0.00 0.47 -0.75 4.29 3.84 1gheA1 GLU 114 HB2 -0.25 0.05 0.04 -0.04 2.09 1.89 1gheA1 GLU 114 HB3 -0.66 0.11 0.09 -0.04 1.99 1.49 1gheA1 GLU 114 HG2 -0.48 -0.04 -0.11 -0.04 2.34 1.66 1gheA1 GLU 114 HG3 -0.60 -0.05 -0.20 -0.04 2.34 1.45 1gheA1 VAL 115 H -0.45 0.75 0.24 -0.55 8.24 8.23 1gheA1 VAL 115 HA -0.74 0.01 0.30 -0.75 4.13 2.95 1gheA1 VAL 115 HB -0.13 0.04 -0.13 -0.04 2.12 1.86 1gheA1 VAL 115 HG13 0.04 -0.01 -0.25 -0.04 0.97 0.70 1gheA1 VAL 115 HG23 -0.39 0.04 -0.09 -0.04 0.95 0.47 1gheA1 GLU 116 H -0.08 0.21 -0.44 -0.55 8.60 7.74 1gheA1 GLU 116 HA 0.03 0.06 0.32 -0.75 4.29 3.95 1gheA1 GLU 116 HB2 -0.02 0.13 0.05 -0.04 2.09 2.22 1gheA1 GLU 116 HB3 -0.00 -0.01 -0.06 -0.04 1.99 1.88 1gheA1 GLU 116 HG2 0.07 -0.02 -0.09 -0.04 2.34 2.26 1gheA1 GLU 116 HG3 0.08 -0.05 -0.11 -0.04 2.34 2.23 1gheA1 GLN 117 H -0.05 0.49 -0.15 -0.55 8.47 8.21 1gheA1 GLN 117 HA 0.01 0.01 0.35 -0.75 4.36 3.98 1gheA1 GLN 117 HB2 -0.02 0.07 0.14 -0.04 2.15 2.31 1gheA1 GLN 117 HB3 -0.01 0.08 0.16 -0.04 2.02 2.20 1gheA1 GLN 117 HG2 0.03 -0.04 -0.09 -0.04 2.40 2.26 1gheA1 GLN 117 HG3 0.01 -0.03 0.03 -0.04 2.39 2.36 1gheA1 GLN 117 HE21 0.03 -0.02 -0.03 -0.04 6.97 6.91 1gheA1 GLN 117 HE22 0.03 -0.02 -0.03 -0.04 7.69 7.63 1gheA1 VAL 118 H 0.02 0.65 -0.17 -0.55 8.24 8.19 1gheA1 VAL 118 HA 0.18 0.01 0.45 -0.75 4.13 4.01 1gheA1 VAL 118 HB 0.36 0.08 0.03 -0.04 2.12 2.55 1gheA1 VAL 118 HG13 0.49 -0.01 -0.08 -0.04 0.97 1.32 1gheA1 VAL 118 HG23 0.33 0.01 -0.02 -0.04 0.95 1.24 1gheA1 ALA 119 H 0.11 0.49 -0.28 -0.55 8.40 8.17 1gheA1 ALA 119 HA 0.18 0.02 0.32 -0.75 4.34 4.11 1gheA1 ALA 119 HB3 0.10 0.03 0.02 -0.04 1.41 1.52 1gheA1 VAL 120 H 0.08 0.45 -0.25 -0.55 8.24 7.97 1gheA1 VAL 120 HA 0.06 0.07 0.41 -0.75 4.13 3.93 1gheA1 VAL 120 HB 0.04 0.20 0.16 -0.04 2.12 2.48 1gheA1 VAL 120 HG13 0.03 -0.03 -0.13 -0.04 0.97 0.80 1gheA1 VAL 120 HG23 0.03 0.03 0.03 -0.04 0.95 1.00 1gheA1 LYS 121 H 0.08 0.38 -0.15 -0.55 8.42 8.18 1gheA1 LYS 121 HA -0.00 -0.01 0.44 -0.75 4.32 4.00 1gheA1 LYS 121 HB2 0.05 0.17 0.10 -0.04 1.87 2.15 1gheA1 LYS 121 HB3 -0.07 -0.06 0.06 -0.04 1.79 1.67 1gheA1 LYS 121 HG2 0.02 -0.06 0.05 -0.04 1.46 1.42 1gheA1 LYS 121 HG3 0.06 0.23 0.09 -0.04 1.46 1.80 1gheA1 LYS 121 HD2 0.08 0.01 0.00 -0.04 1.69 1.74 1gheA1 LYS 121 HD3 0.02 -0.05 0.01 -0.04 1.68 1.62 1gheA1 LYS 121 HE2 0.04 -0.03 -0.03 -0.04 2.99 2.93 1gheA1 LYS 121 HE3 0.07 0.03 -0.16 -0.04 2.99 2.89 1gheA1 HIS 122 H 0.19 0.34 -0.59 -0.55 8.41 7.80 1gheA1 HIS 122 HA 0.05 0.09 0.75 -0.75 4.63 4.76 1gheA1 HIS 122 HB2 0.08 0.07 0.10 -0.04 3.26 3.48 1gheA1 HIS 122 HB3 0.06 -0.02 0.15 -0.04 3.20 3.35 1gheA1 HIS 122 HD2 0.04 -0.00 0.04 -0.04 6.97 7.00 1gheA1 HIS 122 HE1 0.07 -0.08 -0.04 -0.04 7.75 7.65 1gheA1 LYS 123 H 0.06 0.44 -0.58 -0.55 8.42 7.79 1gheA1 LYS 123 HA 0.05 0.03 0.30 -0.75 4.32 3.94 1gheA1 LYS 123 HB2 0.05 0.15 -0.16 -0.04 1.87 1.86 1gheA1 LYS 123 HB3 0.04 -0.11 0.19 -0.04 1.79 1.87 1gheA1 LYS 123 HG2 0.02 -0.04 0.02 -0.04 1.46 1.43 1gheA1 LYS 123 HG3 0.02 0.10 -0.15 -0.04 1.46 1.38 1gheA1 LYS 123 HD2 0.02 -0.06 -0.00 -0.04 1.69 1.61 1gheA1 LYS 123 HD3 0.01 -0.06 -0.01 -0.04 1.68 1.58 1gheA1 LYS 123 HE2 0.01 0.05 -0.07 -0.04 2.99 2.94 1gheA1 LYS 123 HE3 0.03 0.09 -0.09 -0.04 2.99 2.98 1gheA1 ARG 124 H 0.10 0.52 -0.14 -0.55 8.46 8.39 1gheA1 ARG 124 HA 0.07 0.18 0.86 -0.75 4.34 4.70 1gheA1 ARG 124 HB2 0.10 -0.13 -0.05 -0.04 1.90 1.77 1gheA1 ARG 124 HB3 0.09 -0.03 -0.19 -0.04 1.80 1.63 1gheA1 ARG 124 HG2 0.14 0.10 -0.26 -0.04 1.67 1.61 1gheA1 ARG 124 HG3 0.10 -0.16 -0.15 -0.04 1.67 1.42 1gheA1 ARG 124 HD2 0.08 0.02 -0.38 -0.04 3.22 2.89 1gheA1 ARG 124 HD3 0.08 0.16 -0.27 -0.04 3.22 3.15 1gheA1 GLY 125 H 0.05 0.25 0.28 -0.55 8.43 8.47 1gheA1 GLY 125 HA2 0.05 0.17 0.61 -0.51 4.01 4.33 1gheA1 GLY 125 HA3 0.04 -0.04 0.35 -0.51 4.01 3.85 1gheA1 LEU 126 H 0.08 0.57 0.11 -0.55 8.37 8.58 1gheA1 LEU 126 HA 0.12 0.24 1.17 -0.75 4.35 5.12 1gheA1 LEU 126 HB2 0.04 -0.02 -0.07 -0.04 1.64 1.56 1gheA1 LEU 126 HB3 0.07 -0.03 0.04 -0.04 1.64 1.67 1gheA1 LEU 126 HG 0.20 0.01 -0.48 -0.04 1.64 1.33 1gheA1 LEU 126 HD13 0.07 0.01 -0.05 -0.04 0.93 0.93 1gheA1 LEU 126 HD23 -0.04 -0.03 -0.10 -0.04 0.89 0.69 1gheA1 LEU 127 H 0.18 0.61 0.34 -0.55 8.37 8.96 1gheA1 LEU 127 HA 0.13 0.31 1.01 -0.75 4.35 5.04 1gheA1 LEU 127 HB2 0.20 -0.02 0.16 -0.04 1.64 1.93 1gheA1 LEU 127 HB3 0.19 -0.03 -0.04 -0.04 1.64 1.72 1gheA1 LEU 127 HG 0.10 0.04 -0.18 -0.04 1.64 1.56 1gheA1 LEU 127 HD13 0.14 -0.01 -0.16 -0.04 0.93 0.86 1gheA1 LEU 127 HD23 0.10 0.03 -0.09 -0.04 0.89 0.88 1gheA1 HIS 128 H -0.11 0.53 0.45 -0.55 8.41 8.73 1gheA1 HIS 128 HA 0.19 0.24 1.07 -0.75 4.63 5.38 1gheA1 HIS 128 HB2 0.10 0.04 0.20 -0.04 3.26 3.56 1gheA1 HIS 128 HB3 0.11 -0.03 -0.09 -0.04 3.20 3.15 1gheA1 HIS 128 HD2 0.04 -0.01 -0.17 -0.04 6.97 6.78 1gheA1 HIS 128 HE1 0.04 -0.02 -0.20 -0.04 7.75 7.52 1gheA1 LEU 129 H 0.14 0.63 0.46 -0.55 8.37 9.05 1gheA1 LEU 129 HA -0.08 0.11 0.69 -0.75 4.35 4.32 1gheA1 LEU 129 HB2 -0.19 0.05 0.14 -0.04 1.64 1.60 1gheA1 LEU 129 HB3 -0.18 0.03 -0.16 -0.04 1.64 1.29 1gheA1 LEU 129 HG -0.16 0.03 -0.12 -0.04 1.64 1.35 1gheA1 LEU 129 HD13 -0.54 -0.01 -0.41 -0.04 0.93 -0.07 1gheA1 LEU 129 HD23 -0.90 -0.00 -0.22 -0.04 0.89 -0.28 1gheA1 ASP 130 H -0.03 0.32 0.27 -0.55 8.40 8.41 1gheA1 ASP 130 HA 0.02 0.33 0.93 -0.75 4.63 5.16 1gheA1 ASP 130 HB2 -0.17 -0.03 -0.04 -0.04 2.71 2.43 1gheA1 ASP 130 HB3 -0.07 0.01 -0.10 -0.04 2.70 2.50 1gheA1 THR 131 H 0.06 0.60 0.32 -0.55 8.28 8.71 1gheA1 THR 131 HA 0.06 0.19 0.81 -0.75 4.39 4.70 1gheA1 THR 131 HB 0.07 0.07 -0.28 -0.04 4.32 4.13 1gheA1 THR 131 HG23 0.14 0.03 -0.26 -0.04 1.22 1.09 1gheA1 GLU 132 H 0.06 0.17 0.17 -0.55 8.60 8.46 1gheA1 GLU 132 HA 0.17 0.15 0.51 -0.75 4.29 4.37 1gheA1 GLU 132 HB2 -0.07 0.04 0.18 -0.04 2.09 2.21 1gheA1 GLU 132 HB3 -0.08 -0.14 0.18 -0.04 1.99 1.91 1gheA1 GLU 132 HG2 -0.21 0.17 -0.27 -0.04 2.34 1.99 1gheA1 GLU 132 HG3 -1.11 0.06 0.03 -0.04 2.34 1.28 1gheA1 ALA 133 H 0.14 0.58 0.28 -0.55 8.40 8.85 1gheA1 ALA 133 HA 0.09 -0.01 0.43 -0.75 4.34 4.09 1gheA1 ALA 133 HB3 0.07 0.00 -0.07 -0.04 1.41 1.37 1gheA1 GLY 134 H 0.06 0.12 0.17 -0.55 8.43 8.24 1gheA1 GLY 134 HA2 0.03 0.01 0.34 -0.51 4.01 3.88 1gheA1 GLY 134 HA3 0.01 0.14 0.53 -0.51 4.01 4.18 1gheA1 SER 135 H 0.00 0.37 -0.39 -0.55 8.46 7.90 1gheA1 SER 135 HA -0.04 0.20 0.46 -0.75 4.49 4.36 1gheA1 SER 135 HB2 -0.05 -0.07 0.17 -0.04 3.95 3.96 1gheA1 SER 135 HB3 -0.07 0.10 0.03 -0.04 3.93 3.95 1gheA1 VAL 136 H -0.04 0.23 0.18 -0.55 8.24 8.05 1gheA1 VAL 136 HA -0.02 0.12 0.44 -0.75 4.13 3.92 1gheA1 VAL 136 HB -0.07 0.01 0.14 -0.04 2.12 2.16 1gheA1 VAL 136 HG13 -0.06 0.01 -0.07 -0.04 0.97 0.80 1gheA1 VAL 136 HG23 -0.04 0.03 0.08 -0.04 0.95 0.99 1gheA1 ALA 137 H -0.06 0.11 -0.17 -0.55 8.40 7.73 1gheA1 ALA 137 HA -0.18 0.07 0.27 -0.75 4.34 3.75 1gheA1 ALA 137 HB3 -0.01 0.04 0.02 -0.04 1.41 1.41 1gheA1 GLU 138 H 0.02 0.25 -0.51 -0.55 8.60 7.81 1gheA1 GLU 138 HA -0.03 0.05 0.36 -0.75 4.29 3.92 1gheA1 GLU 138 HB2 0.06 0.27 0.04 -0.04 2.09 2.42 1gheA1 GLU 138 HB3 0.12 0.02 -0.11 -0.04 1.99 1.98 1gheA1 GLU 138 HG2 0.22 0.02 -0.08 -0.04 2.34 2.46 1gheA1 GLU 138 HG3 0.11 0.10 0.04 -0.04 2.34 2.54 1gheA1 ALA 139 H 0.01 0.33 -0.16 -0.55 8.40 8.04 1gheA1 ALA 139 HA 0.02 0.05 0.43 -0.75 4.34 4.08 1gheA1 ALA 139 HB3 0.01 0.03 0.08 -0.04 1.41 1.49 1gheA1 PHE 140 H 0.05 0.48 -0.21 -0.55 8.34 8.11 1gheA1 PHE 140 HA -0.14 0.02 0.38 -0.75 4.62 4.13 1gheA1 PHE 140 HB2 -0.22 -0.04 0.00 -0.04 3.15 2.85 1gheA1 PHE 140 HB3 -0.42 0.06 0.13 -0.04 3.06 2.79 1gheA1 PHE 140 HD2 -0.85 0.00 -0.12 -0.04 7.28 6.28 1gheA1 PHE 140 HE2 -0.34 -0.08 -0.19 -0.04 7.38 6.72 1gheA1 PHE 140 HZ -0.15 0.22 -0.46 -0.04 7.32 6.89 1gheA1 TYR 141 H -0.16 0.68 -0.06 -0.55 8.29 8.20 1gheA1 TYR 141 HA -0.39 0.06 0.33 -0.75 4.56 3.80 1gheA1 TYR 141 HB2 -0.76 0.05 0.01 -0.04 3.06 2.32 1gheA1 TYR 141 HB3 -0.59 -0.03 -0.13 -0.04 2.98 2.19 1gheA1 TYR 141 HD2 -0.54 0.02 -0.16 -0.04 7.15 6.43 1gheA1 TYR 141 HE2 -0.12 -0.02 -0.13 -0.04 6.85 6.54 1gheA1 SER 142 H -0.06 0.49 -0.30 -0.55 8.46 8.04 1gheA1 SER 142 HA 0.13 0.16 0.46 -0.75 4.49 4.48 1gheA1 SER 142 HB2 0.03 0.06 0.15 -0.04 3.95 4.15 1gheA1 SER 142 HB3 0.07 -0.04 0.02 -0.04 3.93 3.93 1gheA1 ALA 143 H -0.08 0.52 -0.20 -0.55 8.40 8.09 1gheA1 ALA 143 HA -0.05 -0.00 0.39 -0.75 4.34 3.92 1gheA1 ALA 143 HB3 -0.11 0.01 0.11 -0.04 1.41 1.37 1gheA1 LEU 144 H -0.17 0.31 -0.49 -0.55 8.37 7.46 1gheA1 LEU 144 HA -0.11 0.08 0.60 -0.75 4.35 4.17 1gheA1 LEU 144 HB2 -0.24 0.05 0.06 -0.04 1.64 1.47 1gheA1 LEU 144 HB3 0.13 -0.03 0.08 -0.04 1.64 1.79 1gheA1 LEU 144 HG -0.17 0.01 0.01 -0.04 1.64 1.45 1gheA1 LEU 144 HD13 -0.53 0.03 -0.17 -0.04 0.93 0.21 1gheA1 LEU 144 HD23 -0.57 -0.03 -0.12 -0.04 0.89 0.13 1gheA1 ALA 145 H -0.02 0.43 -0.59 -0.55 8.40 7.69 1gheA1 ALA 145 HA -0.03 0.08 0.31 -0.75 4.34 3.95 1gheA1 ALA 145 HB3 -0.10 0.03 0.01 -0.04 1.41 1.31 1gheA1 TYR 146 H 0.23 0.48 -0.09 -0.55 8.29 8.35 1gheA1 TYR 146 HA -0.09 0.15 0.73 -0.75 4.56 4.59 1gheA1 TYR 146 HB2 0.02 -0.01 -0.15 -0.04 3.06 2.88 1gheA1 TYR 146 HB3 0.12 -0.09 -0.14 -0.04 2.98 2.83 1gheA1 TYR 146 HD2 -0.02 0.01 -0.32 -0.04 7.15 6.78 1gheA1 TYR 146 HE2 -0.00 -0.00 -0.16 -0.04 6.85 6.65 1gheA1 THR 147 H -0.35 0.74 0.37 -0.55 8.28 8.49 1gheA1 THR 147 HA -0.10 0.11 0.83 -0.75 4.39 4.48 1gheA1 THR 147 HB -1.41 -0.02 0.15 -0.04 4.32 3.00 1gheA1 THR 147 HG23 -0.07 -0.01 -0.16 -0.04 1.22 0.94 1gheA1 ARG 148 H -0.15 0.17 0.15 -0.55 8.46 8.08 1gheA1 ARG 148 HA -0.98 0.16 0.71 -0.75 4.34 3.48 1gheA1 ARG 148 HB2 -0.47 0.01 0.05 -0.04 1.90 1.44 1gheA1 ARG 148 HB3 -0.20 0.00 0.11 -0.04 1.80 1.67 1gheA1 ARG 148 HG2 -0.28 -0.03 -0.17 -0.04 1.67 1.15 1gheA1 ARG 148 HG3 -0.75 -0.01 -0.05 -0.04 1.67 0.82 1gheA1 ARG 148 HD2 -0.02 0.02 -0.04 -0.04 3.22 3.14 1gheA1 ARG 148 HD3 -0.07 0.01 -0.09 -0.04 3.22 3.03 1gheA1 VAL 149 H -0.19 0.79 0.42 -0.55 8.24 8.71 1gheA1 VAL 149 HA 0.03 0.11 0.63 -0.75 4.13 4.14 1gheA1 VAL 149 HB -0.01 -0.02 0.12 -0.04 2.12 2.17 1gheA1 VAL 149 HG13 -0.00 -0.02 -0.09 -0.04 0.97 0.82 1gheA1 VAL 149 HG23 0.22 0.02 -0.10 -0.04 0.95 1.04 1gheA1 GLY 150 H -0.11 0.27 0.31 -0.55 8.43 8.35 1gheA1 GLY 150 HA2 -0.05 0.04 0.31 -0.51 4.01 3.80 1gheA1 GLY 150 HA3 -0.03 0.15 0.56 -0.51 4.01 4.17 1gheA1 GLU 151 H -0.02 0.21 0.21 -0.55 8.60 8.46 1gheA1 GLU 151 HA -0.03 0.31 1.26 -0.75 4.29 5.08 1gheA1 GLU 151 HB2 0.00 -0.01 -0.01 -0.04 2.09 2.04 1gheA1 GLU 151 HB3 0.01 -0.02 -0.05 -0.04 1.99 1.89 1gheA1 GLU 151 HG2 0.02 0.01 -0.19 -0.04 2.34 2.13 1gheA1 GLU 151 HG3 -0.00 -0.06 -0.16 -0.04 2.34 2.07 1gheA1 LEU 152 H -0.03 0.48 0.34 -0.55 8.37 8.60 1gheA1 LEU 152 HA 0.02 0.22 0.86 -0.75 4.35 4.69 1gheA1 LEU 152 HB2 -0.06 -0.09 0.20 -0.04 1.64 1.65 1gheA1 LEU 152 HB3 0.12 0.10 0.03 -0.04 1.64 1.85 1gheA1 LEU 152 HG 0.02 0.05 -0.01 -0.04 1.64 1.67 1gheA1 LEU 152 HD13 -0.06 -0.01 -0.31 -0.04 0.93 0.50 1gheA1 LEU 152 HD23 0.04 0.00 -0.03 -0.04 0.89 0.86 1gheA1 PRO 153 HA 0.04 -0.05 0.54 -0.51 4.44 4.46 1gheA1 PRO 153 HB2 0.02 0.06 -0.04 -0.04 2.28 2.28 1gheA1 PRO 153 HB3 0.02 0.02 0.06 -0.04 2.02 2.08 1gheA1 PRO 153 HG2 0.02 0.06 0.06 -0.04 2.03 2.13 1gheA1 PRO 153 HG3 0.02 0.05 0.05 -0.04 2.03 2.11 1gheA1 PRO 153 HD2 0.03 0.13 0.23 -0.04 3.68 4.02 1gheA1 PRO 153 HD3 0.02 0.16 0.06 -0.04 3.65 3.85 1gheA1 GLY 154 H 0.02 0.06 -0.16 -0.55 8.43 7.80 1gheA1 GLY 154 HA2 -0.04 -0.02 0.22 -0.51 4.01 3.66 1gheA1 GLY 154 HA3 -0.01 0.05 0.30 -0.51 4.01 3.85 1gheA1 TYR 155 H 0.08 0.13 -0.12 -0.55 8.29 7.83 1gheA1 TYR 155 HA -0.06 0.08 0.32 -0.75 4.56 4.15 1gheA1 TYR 155 HB2 -0.03 0.07 0.11 -0.04 3.06 3.17 1gheA1 TYR 155 HB3 -0.09 -0.03 0.01 -0.04 2.98 2.84 1gheA1 TYR 155 HD2 -0.02 0.00 -0.14 -0.04 7.15 6.95 1gheA1 TYR 155 HE2 0.00 -0.00 -0.06 -0.04 6.85 6.75 1gheA1 CYS 156 H -0.24 0.33 0.06 -0.55 8.50 8.10 1gheA1 CYS 156 HA -0.17 0.16 0.42 -0.75 4.58 4.24 1gheA1 CYS 156 HB2 -0.07 -0.05 0.12 -0.04 2.97 2.93 1gheA1 CYS 156 HB3 -0.10 0.12 -0.13 -0.04 2.97 2.82 1gheA1 ALA 157 H -0.07 0.18 0.09 -0.55 8.40 8.05 1gheA1 ALA 157 HA -0.02 0.31 0.95 -0.75 4.34 4.83 1gheA1 ALA 157 HB3 -0.02 -0.03 -0.23 -0.04 1.41 1.09 1gheA1 THR 158 H 0.17 0.48 0.19 -0.55 8.28 8.57 1gheA1 THR 158 HA 0.09 0.11 0.54 -0.75 4.39 4.38 1gheA1 THR 158 HB -0.00 0.05 0.15 -0.04 4.32 4.47 1gheA1 THR 158 HG23 -0.10 0.01 0.05 -0.04 1.22 1.14 1gheA1 PRO 159 HA -0.02 0.15 0.61 -0.51 4.44 4.67 1gheA1 PRO 159 HB2 -0.06 -0.03 0.10 -0.04 2.28 2.26 1gheA1 PRO 159 HB3 -0.10 0.03 0.14 -0.04 2.02 2.05 1gheA1 PRO 159 HG2 -0.10 0.14 0.08 -0.04 2.03 2.11 1gheA1 PRO 159 HG3 -0.07 0.05 0.18 -0.04 2.03 2.15 1gheA1 PRO 159 HD2 -0.04 0.12 0.14 -0.04 3.68 3.86 1gheA1 PRO 159 HD3 -0.02 0.05 -0.02 -0.04 3.65 3.62 1gheA1 ASP 160 H -0.00 0.02 -0.43 -0.55 8.40 7.44 1gheA1 ASP 160 HA 0.00 0.15 0.52 -0.75 4.63 4.55 1gheA1 ASP 160 HB2 0.00 0.01 0.11 -0.04 2.71 2.80 1gheA1 ASP 160 HB3 -0.00 0.04 0.07 -0.04 2.70 2.77 1gheA1 GLY 161 H 0.01 0.70 -0.37 -0.55 8.43 8.23 1gheA1 GLY 161 HA2 0.00 0.03 0.19 -0.51 4.01 3.72 1gheA1 GLY 161 HA3 0.00 0.15 0.62 -0.51 4.01 4.28 1gheA1 ARG 162 H 0.03 0.01 -0.19 -0.55 8.46 7.76 1gheA1 ARG 162 HA 0.02 0.11 0.59 -0.75 4.34 4.30 1gheA1 ARG 162 HB2 0.03 0.01 0.03 -0.04 1.90 1.92 1gheA1 ARG 162 HB3 0.06 -0.07 0.08 -0.04 1.80 1.83 1gheA1 ARG 162 HG2 0.05 0.20 -0.08 -0.04 1.67 1.79 1gheA1 ARG 162 HG3 0.03 -0.02 0.07 -0.04 1.67 1.70 1gheA1 ARG 162 HD2 0.02 -0.01 0.01 -0.04 3.22 3.21 1gheA1 ARG 162 HD3 0.02 -0.01 0.00 -0.04 3.22 3.19 1gheA1 LEU 163 H 0.01 0.11 0.21 -0.55 8.37 8.16 1gheA1 LEU 163 HA -0.06 0.24 0.58 -0.75 4.35 4.35 1gheA1 LEU 163 HB2 -0.01 -0.05 0.14 -0.04 1.64 1.68 1gheA1 LEU 163 HB3 -0.04 -0.06 0.03 -0.04 1.64 1.53 1gheA1 LEU 163 HG -0.03 0.04 -0.01 -0.04 1.64 1.61 1gheA1 LEU 163 HD13 -0.03 -0.01 0.00 -0.04 0.93 0.86 1gheA1 LEU 163 HD23 -0.08 0.03 -0.29 -0.04 0.89 0.51 1gheA1 HIS 164 H -0.34 0.64 0.40 -0.55 8.41 8.57 1gheA1 HIS 164 HA 0.02 0.13 0.74 -0.75 4.63 4.77 1gheA1 HIS 164 HB2 0.02 0.04 0.17 -0.04 3.26 3.46 1gheA1 HIS 164 HB3 0.02 0.05 -0.14 -0.04 3.20 3.09 1gheA1 HIS 164 HD2 0.01 0.08 -0.07 -0.04 6.97 6.95 1gheA1 HIS 164 HE1 0.05 -0.07 -0.12 -0.04 7.75 7.57 1gheA1 PRO 165 HA 0.06 0.18 0.77 -0.51 4.44 4.95 1gheA1 PRO 165 HB2 0.07 -0.01 -0.06 -0.04 2.28 2.24 1gheA1 PRO 165 HB3 0.05 0.02 -0.13 -0.04 2.02 1.92 1gheA1 PRO 165 HG2 0.06 0.08 0.05 -0.04 2.03 2.18 1gheA1 PRO 165 HG3 0.05 -0.00 0.08 -0.04 2.03 2.12 1gheA1 PRO 165 HD2 0.14 0.16 0.25 -0.04 3.68 4.18 1gheA1 PRO 165 HD3 0.12 0.18 0.28 -0.04 3.65 4.19 1gheA1 THR 166 H 0.01 0.48 0.40 -0.55 8.28 8.61 1gheA1 THR 166 HA 0.09 0.13 0.91 -0.75 4.39 4.77 1gheA1 THR 166 HB -0.10 -0.00 -0.05 -0.04 4.32 4.12 1gheA1 THR 166 HG23 -0.79 0.02 -0.06 -0.04 1.22 0.35 1gheA1 ALA 167 H 0.06 0.89 0.32 -0.55 8.40 9.12 1gheA1 ALA 167 HA -0.01 0.24 1.07 -0.75 4.34 4.88 1gheA1 ALA 167 HB3 0.13 -0.02 0.01 -0.04 1.41 1.49 1gheA1 ILE 168 H -0.07 0.67 0.41 -0.55 8.25 8.72 1gheA1 ILE 168 HA 0.03 0.23 0.99 -0.75 4.18 4.67 1gheA1 ILE 168 HB -0.03 -0.11 0.19 -0.04 1.89 1.90 1gheA1 ILE 168 HG12 -0.08 -0.00 -0.05 -0.04 1.49 1.32 1gheA1 ILE 168 HG13 -0.04 0.01 -0.05 -0.04 1.21 1.08 1gheA1 ILE 168 HG23 0.06 0.02 -0.07 -0.04 0.93 0.90 1gheA1 ILE 168 HD13 -0.09 0.01 -0.10 -0.04 0.88 0.65 1gheA1 TYR 169 H 0.16 0.63 0.40 -0.55 8.29 8.94 1gheA1 TYR 169 HA 0.06 0.32 1.01 -0.75 4.56 5.20 1gheA1 TYR 169 HB2 -0.20 -0.05 -0.09 -0.04 3.06 2.68 1gheA1 TYR 169 HB3 -0.02 0.04 -0.18 -0.04 2.98 2.78 1gheA1 TYR 169 HD2 0.00 0.03 -0.55 -0.04 7.15 6.59 1gheA1 TYR 169 HE2 0.04 0.01 -0.20 -0.04 6.85 6.67 1gheA1 PHE 170 H -0.02 0.52 0.38 -0.55 8.34 8.66 1gheA1 PHE 170 HA 0.22 0.23 0.88 -0.75 4.62 5.20 1gheA1 PHE 170 HB2 0.11 0.10 0.17 -0.04 3.15 3.49 1gheA1 PHE 170 HB3 0.09 -0.05 -0.14 -0.04 3.06 2.92 1gheA1 PHE 170 HD2 0.02 -0.00 -0.23 -0.04 7.28 7.02 1gheA1 PHE 170 HE2 -0.01 -0.00 -0.10 -0.04 7.38 7.22 1gheA1 PHE 170 HZ -0.01 -0.00 -0.05 -0.04 7.32 7.22 1gheA1 LYS 171 H 0.29 0.66 0.37 -0.55 8.42 9.18 1gheA1 LYS 171 HA -0.29 0.11 0.76 -0.75 4.32 4.16 1gheA1 LYS 171 HB2 -1.07 0.02 -0.06 -0.04 1.87 0.72 1gheA1 LYS 171 HB3 -0.24 -0.06 0.03 -0.04 1.79 1.48 1gheA1 LYS 171 HG2 -0.16 0.03 -0.38 -0.04 1.46 0.91 1gheA1 LYS 171 HG3 -0.31 0.06 0.08 -0.04 1.46 1.24 1gheA1 LYS 171 HD2 -0.38 -0.09 -0.11 -0.04 1.69 1.07 1gheA1 LYS 171 HD3 -0.23 -0.01 -0.07 -0.04 1.68 1.32 1gheA1 LYS 171 HE2 -0.49 0.17 -0.10 -0.04 2.99 2.53 1gheA1 LYS 171 HE3 -1.67 -0.12 -0.19 -0.04 2.99 0.97 1gheA1 THR 172 H 0.06 0.16 0.16 -0.55 8.28 8.12 1gheA1 THR 172 HA 0.13 0.29 1.00 -0.75 4.39 5.05 1gheA1 THR 172 HB 0.12 -0.05 0.20 -0.04 4.32 4.55 1gheA1 THR 172 HG23 0.05 0.01 -0.05 -0.04 1.22 1.19 1gheA1 LEU 173 H 0.05 0.73 0.18 -0.55 8.37 8.78 1gheA1 LEU 173 HA -0.00 0.16 0.57 -0.75 4.35 4.33 1gheA1 LEU 173 HB2 0.04 0.14 0.11 -0.04 1.64 1.88 1gheA1 LEU 173 HB3 0.02 -0.02 0.03 -0.04 1.64 1.62 1gheA1 LEU 173 HG 0.05 0.02 -0.23 -0.04 1.64 1.44 1gheA1 LEU 173 HD13 0.06 0.07 -0.09 -0.04 0.93 0.93 1gheA1 LEU 173 HD23 -0.03 -0.01 -0.25 -0.04 0.89 0.57