============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 53 rings ring int. center anis. iso. HIS 3 0.900 13.463 21.826 -10.088 -99.200 -91.000 HIS 6 0.900 11.943 34.562 -10.700 -99.200 -91.000 TYR 7 0.840 8.447 35.115 -3.593 -99.200 -91.000 PHE 9 1.000 8.794 41.658 -3.493 -99.200 -91.000 PHE 22 1.000 4.567 46.218 -3.145 -99.200 -91.000 TYR 27 0.840 7.086 35.299 -12.557 -99.200 -91.000 PHE 33 1.000 4.734 30.919 -6.190 -99.200 -91.000 PHE 35 1.000 -1.607 40.631 -8.959 -99.200 -91.000 TYR 36 0.840 0.587 41.939 -1.364 -99.200 -91.000 HIS 38 0.900 0.243 48.479 -0.378 -99.200 -91.000 TRP 49 1.040 1.733 24.131 -7.988 -99.200 -91.000 TRP6 49 1.020 2.306 24.852 -10.162 -99.200 -91.000 TRP 59 1.040 -3.031 31.732 -0.340 -99.200 -91.000 TRP6 59 1.020 -2.013 31.743 -2.473 -99.200 -91.000 TRP 69 1.040 10.228 39.940 1.025 -99.200 -91.000 TRP6 69 1.020 9.637 37.744 0.392 -99.200 -91.000 HIS 71 0.900 4.105 46.853 6.524 -99.200 -91.000 PHE 73 1.000 8.596 48.332 -3.416 -99.200 -91.000 PHE 77 1.000 9.461 53.806 -4.487 -99.200 -91.000 TRP 78 1.040 8.425 56.342 1.777 -99.200 -91.000 TRP6 78 1.020 8.056 58.567 1.040 -99.200 -91.000 HIS 84 0.900 18.652 58.346 -6.056 -99.200 -91.000 HIS 86 0.900 15.356 61.445 -7.335 -99.200 -91.000 HIS 91 0.900 12.218 59.891 -8.878 -99.200 -91.000 TYR 110 0.840 18.064 35.869 -7.920 -99.200 -91.000 TRP 111 1.040 16.848 41.635 -1.681 -99.200 -91.000 TRP6 111 1.020 16.284 40.530 0.335 -99.200 -91.000 TYR 113 0.840 16.960 46.504 -2.863 -99.200 -91.000 TYR 115 0.840 15.255 55.768 -7.527 -99.200 -91.000 HIS 120 0.900 19.894 52.976 -6.361 -99.200 -91.000 PHE 123 1.000 22.837 40.509 0.482 -99.200 -91.000 TRP 130 1.040 22.784 45.372 -0.209 -99.200 -91.000 TRP6 130 1.020 23.064 45.228 2.133 -99.200 -91.000 TRP 138 1.040 28.958 54.273 -4.441 -99.200 -91.000 TRP6 138 1.020 30.894 53.324 -3.486 -99.200 -91.000 TRP 144 1.040 19.915 49.584 2.776 -99.200 -91.000 TRP6 144 1.020 19.410 48.714 0.636 -99.200 -91.000 HIS 147 0.900 24.227 49.543 12.984 -99.200 -91.000 TYR 157 0.840 13.928 34.948 1.529 -99.200 -91.000 HIS 189 0.900 1.460 28.198 -48.199 -99.200 -91.000 HIS 190 0.900 1.647 36.991 -48.313 -99.200 -91.000 TYR 205 0.840 6.515 26.538 -27.088 -99.200 -91.000 TYR 206 0.840 5.056 25.128 -18.650 -99.200 -91.000 TRP 214 1.040 13.141 28.504 -41.517 -99.200 -91.000 TRP6 214 1.020 11.047 27.631 -42.199 -99.200 -91.000 PHE 226 1.000 17.085 29.752 -39.147 -99.200 -91.000 TYR 239 0.840 5.553 30.748 -22.257 -99.200 -91.000 TRP 242 1.040 6.960 34.498 -35.423 -99.200 -91.000 TRP6 242 1.020 5.109 35.470 -34.336 -99.200 -91.000 TYR 255 0.840 14.480 26.602 -48.722 -99.200 -91.000 HIS 261 0.900 8.810 21.865 -25.374 -99.200 -91.000 TRP 272 1.040 5.725 23.938 -49.744 -99.200 -91.000 TRP6 272 1.020 4.428 25.735 -50.580 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a6zC1 ARG 4 HA -0.06 -0.10 0.24 -0.75 4.34 3.67 1a6zC1 ARG 4 HB2 -0.10 0.06 -0.02 -0.04 1.90 1.80 1a6zC1 ARG 4 HB3 -0.04 -0.01 0.06 -0.04 1.80 1.77 1a6zC1 ARG 4 HG2 0.05 -0.02 0.13 -0.04 1.67 1.79 1a6zC1 ARG 4 HG3 0.02 0.02 0.02 -0.04 1.67 1.69 1a6zC1 ARG 4 HD2 0.00 0.02 0.04 -0.04 3.22 3.24 1a6zC1 ARG 4 HD3 -0.00 -0.02 0.07 -0.04 3.22 3.22 1a6zC1 SER 5 H -0.07 0.05 0.11 -0.55 8.46 8.00 1a6zC1 SER 5 HA 0.06 0.13 0.72 -0.75 4.49 4.64 1a6zC1 SER 5 HB2 0.02 0.09 0.01 -0.04 3.95 4.02 1a6zC1 SER 5 HB3 0.02 -0.14 0.14 -0.04 3.93 3.92 1a6zC1 HIS 6 H 0.14 0.61 0.31 -0.55 8.41 8.92 1a6zC1 HIS 6 HA 0.03 0.17 0.97 -0.75 4.63 5.05 1a6zC1 HIS 6 HB2 0.02 -0.02 0.03 -0.04 3.26 3.25 1a6zC1 HIS 6 HB3 0.03 -0.03 0.04 -0.04 3.20 3.20 1a6zC1 HIS 6 HD2 0.00 0.03 -0.21 -0.04 6.97 6.75 1a6zC1 HIS 6 HE1 -0.02 -0.02 -0.07 -0.04 7.75 7.60 1a6zC1 SER 7 H 0.14 0.16 0.27 -0.55 8.46 8.48 1a6zC1 SER 7 HA 0.14 0.30 1.13 -0.75 4.49 5.31 1a6zC1 SER 7 HB2 0.19 0.12 0.08 -0.04 3.95 4.30 1a6zC1 SER 7 HB3 0.11 0.01 -0.16 -0.04 3.93 3.85 1a6zC1 LEU 8 H 0.16 0.62 0.38 -0.55 8.37 8.99 1a6zC1 LEU 8 HA 0.06 0.30 0.99 -0.75 4.35 4.95 1a6zC1 LEU 8 HB2 0.09 0.04 0.08 -0.04 1.64 1.81 1a6zC1 LEU 8 HB3 0.10 -0.04 0.12 -0.04 1.64 1.78 1a6zC1 LEU 8 HG 0.11 -0.05 -0.30 -0.04 1.64 1.36 1a6zC1 LEU 8 HD13 0.03 0.04 -0.04 -0.04 0.93 0.92 1a6zC1 LEU 8 HD23 0.25 -0.00 -0.11 -0.04 0.89 0.98 1a6zC1 HIS 9 H -0.28 0.65 0.39 -0.55 8.41 8.62 1a6zC1 HIS 9 HA -0.06 0.13 0.94 -0.75 4.63 4.89 1a6zC1 HIS 9 HB2 0.09 0.09 -0.01 -0.04 3.26 3.39 1a6zC1 HIS 9 HB3 0.18 -0.01 -0.13 -0.04 3.20 3.19 1a6zC1 HIS 9 HD2 0.08 -0.06 -0.26 -0.04 6.97 6.69 1a6zC1 HIS 9 HE1 -0.64 0.03 -0.14 -0.04 7.75 6.97 1a6zC1 TYR 10 H 0.00 0.79 0.51 -0.55 8.29 9.04 1a6zC1 TYR 10 HA -0.26 0.35 1.19 -0.75 4.56 5.08 1a6zC1 TYR 10 HB2 -0.57 -0.04 0.12 -0.04 3.06 2.53 1a6zC1 TYR 10 HB3 -0.96 0.00 0.06 -0.04 2.98 2.04 1a6zC1 TYR 10 HD2 -0.29 0.04 -0.12 -0.04 7.15 6.74 1a6zC1 TYR 10 HE2 0.13 0.01 -0.12 -0.04 6.85 6.83 1a6zC1 LEU 11 H -0.38 0.54 0.45 -0.55 8.37 8.43 1a6zC1 LEU 11 HA -0.10 0.27 1.11 -0.75 4.35 4.86 1a6zC1 LEU 11 HB2 -0.02 -0.03 0.12 -0.04 1.64 1.68 1a6zC1 LEU 11 HB3 -0.08 0.02 -0.01 -0.04 1.64 1.52 1a6zC1 LEU 11 HG -0.02 0.03 0.04 -0.04 1.64 1.65 1a6zC1 LEU 11 HD13 0.10 0.06 -0.32 -0.04 0.93 0.73 1a6zC1 LEU 11 HD23 -0.01 -0.01 -0.08 -0.04 0.89 0.75 1a6zC1 PHE 12 H 0.06 0.75 0.45 -0.55 8.34 9.05 1a6zC1 PHE 12 HA -0.36 0.29 1.20 -0.75 4.62 5.00 1a6zC1 PHE 12 HB2 0.05 -0.10 0.11 -0.04 3.15 3.16 1a6zC1 PHE 12 HB3 -0.29 0.03 0.05 -0.04 3.06 2.80 1a6zC1 PHE 12 HD2 -0.12 0.03 -0.17 -0.04 7.28 6.98 1a6zC1 PHE 12 HE2 -0.49 0.01 -0.13 -0.04 7.38 6.72 1a6zC1 PHE 12 HZ -1.27 0.00 -0.10 -0.04 7.32 5.91 1a6zC1 MET 13 H -0.50 0.57 0.41 -0.55 8.47 8.41 1a6zC1 MET 13 HA 0.11 0.24 0.96 -0.75 4.52 5.07 1a6zC1 MET 13 HB2 0.00 -0.02 0.06 -0.04 2.15 2.16 1a6zC1 MET 13 HB3 -0.03 0.04 -0.12 -0.04 2.03 1.87 1a6zC1 MET 13 HG2 -0.24 0.04 0.14 -0.04 2.63 2.53 1a6zC1 MET 13 HG3 -0.07 -0.03 -0.13 -0.04 2.56 2.29 1a6zC1 MET 13 HE3 -0.01 -0.00 -0.09 -0.04 2.10 1.96 1a6zC1 GLY 14 H 0.24 0.55 0.39 -0.55 8.43 9.07 1a6zC1 GLY 14 HA2 0.21 -0.02 0.34 -0.51 4.01 4.03 1a6zC1 GLY 14 HA3 0.58 0.15 0.29 -0.51 4.01 4.52 1a6zC1 ALA 15 H 0.33 0.08 0.24 -0.55 8.40 8.51 1a6zC1 ALA 15 HA 0.43 0.18 1.20 -0.75 4.34 5.39 1a6zC1 ALA 15 HB3 0.12 0.01 0.01 -0.04 1.41 1.51 1a6zC1 SER 16 H 0.17 0.82 0.42 -0.55 8.46 9.33 1a6zC1 SER 16 HA -0.26 0.21 0.82 -0.75 4.49 4.51 1a6zC1 SER 16 HB2 -0.45 0.11 0.15 -0.04 3.95 3.72 1a6zC1 SER 16 HB3 -0.32 -0.06 0.08 -0.04 3.93 3.58 1a6zC1 GLU 17 H -0.09 0.38 0.21 -0.55 8.60 8.56 1a6zC1 GLU 17 HA -0.03 0.07 0.95 -0.75 4.29 4.52 1a6zC1 GLU 17 HB2 0.00 0.12 -0.11 -0.04 2.09 2.07 1a6zC1 GLU 17 HB3 0.01 0.05 0.01 -0.04 1.99 2.02 1a6zC1 GLU 17 HG2 0.01 0.02 -0.09 -0.04 2.34 2.24 1a6zC1 GLU 17 HG3 0.01 -0.06 -0.01 -0.04 2.34 2.24 1a6zC1 GLN 18 H -0.03 0.11 0.05 -0.55 8.47 8.05 1a6zC1 GLN 18 HA -0.03 0.15 -0.07 -0.75 4.36 3.66 1a6zC1 ASP 19 H 0.02 0.48 0.34 -0.55 8.40 8.70 1a6zC1 ASP 19 HA 0.06 0.03 0.30 -0.75 4.63 4.27 1a6zC1 ASP 19 HB2 0.02 -0.04 -0.28 -0.04 2.71 2.37 1a6zC1 ASP 19 HB3 0.03 0.05 0.05 -0.04 2.70 2.78 1a6zC1 LEU 20 H 0.02 0.02 -1.73 -0.55 8.37 6.13 1a6zC1 LEU 20 HA 0.04 -0.01 0.56 -0.75 4.35 4.17 1a6zC1 LEU 20 HB2 0.02 0.05 -0.04 -0.04 1.64 1.63 1a6zC1 LEU 20 HB3 0.02 -0.05 -0.03 -0.04 1.64 1.53 1a6zC1 LEU 20 HG 0.02 -0.06 -0.02 -0.04 1.64 1.54 1a6zC1 LEU 20 HD13 0.03 0.02 -0.13 -0.04 0.93 0.80 1a6zC1 LEU 20 HD23 0.02 -0.02 0.02 -0.04 0.89 0.87 1a6zC1 GLY 21 H 0.06 0.06 0.13 -0.55 8.43 8.14 1a6zC1 GLY 21 HA2 0.18 0.05 0.31 -0.51 4.01 4.04 1a6zC1 GLY 21 HA3 0.10 -0.05 0.33 -0.51 4.01 3.88 1a6zC1 LEU 22 H 0.26 0.02 0.16 -0.55 8.37 8.27 1a6zC1 LEU 22 HA 0.21 -0.03 0.34 -0.75 4.35 4.12 1a6zC1 LEU 22 HB2 0.06 0.33 -0.10 -0.04 1.64 1.89 1a6zC1 LEU 22 HB3 0.06 -0.20 0.27 -0.04 1.64 1.73 1a6zC1 LEU 22 HG 0.06 -0.05 -0.15 -0.04 1.64 1.46 1a6zC1 LEU 22 HD13 0.00 0.01 -0.01 -0.04 0.93 0.88 1a6zC1 LEU 22 HD23 0.09 -0.01 0.03 -0.04 0.89 0.95 1a6zC1 SER 23 H 0.08 0.13 0.17 -0.55 8.46 8.29 1a6zC1 SER 23 HA 0.02 0.13 0.62 -0.75 4.49 4.50 1a6zC1 SER 23 HB2 0.22 -0.01 0.25 -0.04 3.95 4.37 1a6zC1 SER 23 HB3 -0.11 0.10 0.14 -0.04 3.93 4.02 1a6zC1 LEU 24 H 0.25 0.28 0.42 -0.55 8.37 8.77 1a6zC1 LEU 24 HA 0.15 0.15 0.80 -0.75 4.35 4.69 1a6zC1 LEU 24 HB2 0.11 0.12 0.00 -0.04 1.64 1.83 1a6zC1 LEU 24 HB3 0.18 -0.28 0.18 -0.04 1.64 1.68 1a6zC1 LEU 24 HG 0.08 0.03 0.16 -0.04 1.64 1.86 1a6zC1 LEU 24 HD13 0.06 0.01 -0.01 -0.04 0.93 0.95 1a6zC1 LEU 24 HD23 0.07 -0.13 0.06 -0.04 0.89 0.85 1a6zC1 PHE 25 H 0.17 0.21 0.28 -0.55 8.34 8.46 1a6zC1 PHE 25 HA 0.01 0.30 0.67 -0.75 4.62 4.84 1a6zC1 PHE 25 HB2 0.25 0.34 0.10 -0.04 3.15 3.79 1a6zC1 PHE 25 HB3 0.25 -0.13 -0.11 -0.04 3.06 3.03 1a6zC1 PHE 25 HD2 -0.39 -0.02 -0.14 -0.04 7.28 6.69 1a6zC1 PHE 25 HE2 -0.98 -0.01 -0.14 -0.04 7.38 6.21 1a6zC1 PHE 25 HZ 0.09 -0.01 -0.16 -0.04 7.32 7.20 1a6zC1 GLU 26 H -1.64 0.35 0.32 -0.55 8.60 7.09 1a6zC1 GLU 26 HA -0.46 0.16 0.66 -0.75 4.29 3.89 1a6zC1 GLU 26 HB2 -0.20 0.08 0.13 -0.04 2.09 2.06 1a6zC1 GLU 26 HB3 -0.27 -0.04 -0.01 -0.04 1.99 1.63 1a6zC1 GLU 26 HG2 -0.44 0.08 -0.07 -0.04 2.34 1.87 1a6zC1 GLU 26 HG3 -0.63 0.02 0.19 -0.04 2.34 1.88 1a6zC1 ALA 27 H -0.42 0.51 0.40 -0.55 8.40 8.34 1a6zC1 ALA 27 HA -0.58 0.38 1.18 -0.75 4.34 4.56 1a6zC1 ALA 27 HB3 -0.32 -0.03 0.01 -0.04 1.41 1.04 1a6zC1 LEU 28 H -0.48 0.46 0.44 -0.55 8.37 8.24 1a6zC1 LEU 28 HA -0.29 0.32 0.96 -0.75 4.35 4.59 1a6zC1 LEU 28 HB2 -0.03 -0.08 0.06 -0.04 1.64 1.55 1a6zC1 LEU 28 HB3 -0.31 0.04 0.09 -0.04 1.64 1.42 1a6zC1 LEU 28 HG -0.16 -0.07 -0.40 -0.04 1.64 0.97 1a6zC1 LEU 28 HD13 0.08 -0.01 -0.08 -0.04 0.93 0.89 1a6zC1 LEU 28 HD23 0.05 0.03 0.07 -0.04 0.89 1.00 1a6zC1 GLY 29 H -0.59 0.55 0.37 -0.55 8.43 8.21 1a6zC1 GLY 29 HA2 -0.74 0.25 1.16 -0.51 4.01 4.17 1a6zC1 GLY 29 HA3 -1.01 -0.01 0.34 -0.51 4.01 2.82 1a6zC1 TYR 30 H -0.40 0.69 0.37 -0.55 8.29 8.40 1a6zC1 TYR 30 HA -0.09 0.34 0.95 -0.75 4.56 5.00 1a6zC1 TYR 30 HB2 -1.10 0.01 0.03 -0.04 3.06 1.95 1a6zC1 TYR 30 HB3 -0.21 -0.12 -0.26 -0.04 2.98 2.36 1a6zC1 TYR 30 HD2 -0.14 0.05 -0.43 -0.04 7.15 6.58 1a6zC1 TYR 30 HE2 -0.03 0.02 -0.13 -0.04 6.85 6.67 1a6zC1 VAL 31 H 0.34 0.77 0.23 -0.55 8.24 9.03 1a6zC1 VAL 31 HA 0.14 0.26 1.10 -0.75 4.13 4.88 1a6zC1 VAL 31 HB 0.07 -0.03 0.05 -0.04 2.12 2.18 1a6zC1 VAL 31 HG13 0.40 0.00 0.04 -0.04 0.97 1.37 1a6zC1 VAL 31 HG23 0.14 0.02 -0.11 -0.04 0.95 0.96 1a6zC1 ASP 32 H 0.16 0.53 0.24 -0.55 8.40 8.78 1a6zC1 ASP 32 HA 0.11 -0.02 0.37 -0.75 4.63 4.33 1a6zC1 ASP 32 HB2 0.18 0.14 -0.23 -0.04 2.71 2.76 1a6zC1 ASP 32 HB3 0.11 0.08 0.24 -0.04 2.70 3.08 1a6zC1 ASP 33 H 0.19 0.02 -0.35 -0.55 8.40 7.71 1a6zC1 ASP 33 HA 0.22 -0.05 0.11 -0.75 4.63 4.15 1a6zC1 ASP 33 HB2 0.12 0.20 -0.05 -0.04 2.71 2.93 1a6zC1 ASP 33 HB3 0.11 -0.02 0.11 -0.04 2.70 2.86 1a6zC1 GLN 34 H 0.30 0.33 -0.66 -0.55 8.47 7.89 1a6zC1 GLN 34 HA 0.32 0.16 0.89 -0.75 4.36 4.97 1a6zC1 GLN 34 HB2 0.40 0.26 0.12 -0.04 2.15 2.88 1a6zC1 GLN 34 HB3 0.45 -0.10 -0.00 -0.04 2.02 2.34 1a6zC1 GLN 34 HG2 0.46 0.02 0.06 -0.04 2.40 2.90 1a6zC1 GLN 34 HG3 0.51 0.06 0.05 -0.04 2.39 2.96 1a6zC1 GLN 34 HE21 0.02 0.06 0.04 -0.04 6.97 7.05 1a6zC1 GLN 34 HE22 0.14 -0.12 0.11 -0.04 7.69 7.78 1a6zC1 LEU 35 H 0.07 0.21 0.10 -0.55 8.37 8.20 1a6zC1 LEU 35 HA -0.67 0.11 0.62 -0.75 4.35 3.66 1a6zC1 LEU 35 HB2 -0.64 -0.03 0.06 -0.04 1.64 0.99 1a6zC1 LEU 35 HB3 -0.19 0.05 0.16 -0.04 1.64 1.62 1a6zC1 LEU 35 HG -0.32 -0.02 -0.35 -0.04 1.64 0.90 1a6zC1 LEU 35 HD13 -0.73 0.05 0.01 -0.04 0.93 0.22 1a6zC1 LEU 35 HD23 -0.14 0.00 -0.06 -0.04 0.89 0.65 1a6zC1 PHE 36 H -0.52 0.52 0.45 -0.55 8.34 8.23 1a6zC1 PHE 36 HA -0.28 0.17 0.93 -0.75 4.62 4.68 1a6zC1 PHE 36 HB2 -0.29 -0.04 0.08 -0.04 3.15 2.86 1a6zC1 PHE 36 HB3 -0.15 0.07 -0.09 -0.04 3.06 2.84 1a6zC1 PHE 36 HD2 0.03 0.03 -0.20 -0.04 7.28 7.11 1a6zC1 PHE 36 HE2 -0.05 -0.01 -0.29 -0.04 7.38 7.00 1a6zC1 PHE 36 HZ 0.03 -0.03 -0.13 -0.04 7.32 7.14 1a6zC1 VAL 37 H -0.80 0.22 0.31 -0.55 8.24 7.42 1a6zC1 VAL 37 HA 0.07 0.28 0.89 -0.75 4.13 4.62 1a6zC1 VAL 37 HB 0.04 0.06 -0.14 -0.04 2.12 2.04 1a6zC1 VAL 37 HG13 -0.80 -0.05 -0.04 -0.04 0.97 0.05 1a6zC1 VAL 37 HG23 -0.14 0.05 -0.13 -0.04 0.95 0.68 1a6zC1 PHE 38 H 0.18 0.70 0.26 -0.55 8.34 8.92 1a6zC1 PHE 38 HA -0.13 0.23 1.03 -0.75 4.62 5.00 1a6zC1 PHE 38 HB2 -0.10 0.02 -0.08 -0.04 3.15 2.94 1a6zC1 PHE 38 HB3 -0.02 0.01 0.01 -0.04 3.06 3.02 1a6zC1 PHE 38 HD2 -0.06 -0.02 -0.09 -0.04 7.28 7.07 1a6zC1 PHE 38 HE2 -0.07 -0.05 -0.04 -0.04 7.38 7.18 1a6zC1 PHE 38 HZ -0.06 -0.05 0.00 -0.04 7.32 7.18 1a6zC1 TYR 39 H -1.00 0.48 0.35 -0.55 8.29 7.58 1a6zC1 TYR 39 HA -0.16 0.22 0.85 -0.75 4.56 4.72 1a6zC1 TYR 39 HB2 -0.17 0.07 -0.19 -0.04 3.06 2.73 1a6zC1 TYR 39 HB3 -0.28 -0.11 0.04 -0.04 2.98 2.59 1a6zC1 TYR 39 HD2 -0.03 -0.08 -0.22 -0.04 7.15 6.78 1a6zC1 TYR 39 HE2 0.03 -0.00 -0.18 -0.04 6.85 6.66 1a6zC1 ASP 40 H -0.57 0.33 0.20 -0.55 8.40 7.80 1a6zC1 ASP 40 HA -0.33 0.28 1.01 -0.75 4.63 4.83 1a6zC1 ASP 40 HB2 0.13 0.13 0.08 -0.04 2.71 3.01 1a6zC1 ASP 40 HB3 -0.08 -0.26 0.10 -0.04 2.70 2.42 1a6zC1 HIS 41 H 0.05 0.15 0.28 -0.55 8.41 8.35 1a6zC1 HIS 41 HA -0.09 0.24 0.83 -0.75 4.63 4.85 1a6zC1 HIS 41 HB2 0.31 -0.01 -0.07 -0.04 3.26 3.45 1a6zC1 HIS 41 HB3 0.11 0.02 0.00 -0.04 3.20 3.30 1a6zC1 HIS 41 HD2 0.10 0.04 -0.15 -0.04 6.97 6.92 1a6zC1 HIS 41 HE1 0.01 0.01 -0.02 -0.04 7.75 7.71 1a6zC1 GLU 42 H 0.07 -0.03 0.24 -0.55 8.60 8.33 1a6zC1 GLU 42 HA 0.01 0.15 0.42 -0.75 4.29 4.11 1a6zC1 SER 43 H 0.00 -0.13 -0.15 -0.55 8.46 7.63 1a6zC1 SER 43 HA 0.02 0.25 0.74 -0.75 4.49 4.74 1a6zC1 SER 43 HB2 0.03 0.07 0.05 -0.04 3.95 4.05 1a6zC1 SER 43 HB3 0.03 0.02 0.02 -0.04 3.93 3.97 1a6zC1 ARG 44 H -0.09 -0.18 -0.59 -0.55 8.46 7.05 1a6zC1 ARG 44 HA -0.23 0.22 0.26 -0.75 4.34 3.84 1a6zC1 ARG 44 HB2 0.04 0.08 -0.61 -0.04 1.90 1.37 1a6zC1 ARG 44 HB3 0.05 -0.02 0.17 -0.04 1.80 1.96 1a6zC1 ARG 44 HG2 0.21 0.04 0.07 -0.04 1.67 1.94 1a6zC1 ARG 44 HG3 0.12 -0.01 -0.02 -0.04 1.67 1.72 1a6zC1 ARG 44 HD2 0.12 -0.01 0.14 -0.04 3.22 3.44 1a6zC1 ARG 44 HD3 0.17 -0.03 0.06 -0.04 3.22 3.38 1a6zC1 ARG 45 H -0.06 -0.10 -0.41 -0.55 8.46 7.34 1a6zC1 ARG 45 HA 0.09 0.21 0.86 -0.75 4.34 4.74 1a6zC1 ARG 45 HB2 0.11 0.04 -0.10 -0.04 1.90 1.90 1a6zC1 ARG 45 HB3 0.06 0.10 -0.08 -0.04 1.80 1.85 1a6zC1 ARG 45 HG2 0.03 -0.14 -0.11 -0.04 1.67 1.41 1a6zC1 ARG 45 HG3 0.09 -0.06 -0.04 -0.04 1.67 1.62 1a6zC1 ARG 45 HD2 0.04 0.06 -0.04 -0.04 3.22 3.24 1a6zC1 ARG 45 HD3 0.05 -0.03 -0.04 -0.04 3.22 3.16 1a6zC1 VAL 46 H 0.17 0.19 0.14 -0.55 8.24 8.19 1a6zC1 VAL 46 HA 0.20 0.19 0.92 -0.75 4.13 4.69 1a6zC1 VAL 46 HB -0.05 -0.01 0.22 -0.04 2.12 2.24 1a6zC1 VAL 46 HG13 -0.29 0.01 -0.06 -0.04 0.97 0.59 1a6zC1 VAL 46 HG23 0.08 -0.02 0.08 -0.04 0.95 1.05 1a6zC1 GLU 47 H 0.31 0.24 0.19 -0.55 8.60 8.80 1a6zC1 GLU 47 HA 0.33 0.11 0.72 -0.75 4.29 4.70 1a6zC1 GLU 47 HB2 0.19 -0.03 0.02 -0.04 2.09 2.22 1a6zC1 GLU 47 HB3 0.09 0.07 0.12 -0.04 1.99 2.23 1a6zC1 GLU 47 HG2 0.14 -0.03 -0.13 -0.04 2.34 2.28 1a6zC1 GLU 47 HG3 0.28 0.03 -0.03 -0.04 2.34 2.58 1a6zC1 PRO 48 HA 0.44 0.25 0.85 -0.51 4.44 5.47 1a6zC1 PRO 48 HB2 -0.23 0.08 0.13 -0.04 2.28 2.22 1a6zC1 PRO 48 HB3 -0.68 0.15 0.27 -0.04 2.02 1.72 1a6zC1 PRO 48 HG2 -0.19 0.02 0.11 -0.04 2.03 1.93 1a6zC1 PRO 48 HG3 -0.43 -0.14 0.18 -0.04 2.03 1.61 1a6zC1 PRO 48 HD2 -0.01 0.09 0.25 -0.04 3.68 3.97 1a6zC1 PRO 48 HD3 0.07 0.09 0.31 -0.04 3.65 4.08 1a6zC1 ARG 49 H -0.03 0.40 0.27 -0.55 8.46 8.55 1a6zC1 ARG 49 HA -0.10 0.16 0.84 -0.75 4.34 4.49 1a6zC1 ARG 49 HB2 -0.12 -0.16 -0.55 -0.04 1.90 1.03 1a6zC1 ARG 49 HB3 -0.14 0.11 -0.05 -0.04 1.80 1.69 1a6zC1 ARG 49 HG2 -0.01 -0.03 -0.68 -0.04 1.67 0.92 1a6zC1 ARG 49 HG3 -0.10 -0.07 -0.36 -0.04 1.67 1.10 1a6zC1 ARG 49 HD2 -0.12 0.00 -0.02 -0.04 3.22 3.04 1a6zC1 ARG 49 HD3 -0.11 0.13 0.06 -0.04 3.22 3.26 1a6zC1 THR 50 H -0.24 0.19 0.22 -0.55 8.28 7.90 1a6zC1 THR 50 HA -0.23 0.25 0.73 -0.75 4.39 4.39 1a6zC1 THR 50 HB -0.77 0.02 0.12 -0.04 4.32 3.66 1a6zC1 THR 50 HG23 -0.49 0.01 -0.15 -0.04 1.22 0.54 1a6zC1 PRO 51 HA -0.09 0.07 0.47 -0.51 4.44 4.37 1a6zC1 PRO 51 HB2 0.09 0.06 0.04 -0.04 2.28 2.43 1a6zC1 PRO 51 HB3 -0.00 0.01 0.08 -0.04 2.02 2.07 1a6zC1 PRO 51 HG2 0.05 0.09 0.08 -0.04 2.03 2.21 1a6zC1 PRO 51 HG3 -0.03 0.04 0.05 -0.04 2.03 2.06 1a6zC1 PRO 51 HD2 0.08 0.11 0.21 -0.04 3.68 4.03 1a6zC1 PRO 51 HD3 -0.08 0.22 0.21 -0.04 3.65 3.96 1a6zC1 TRP 52 H 0.21 0.14 -0.08 -0.55 7.97 7.69 1a6zC1 TRP 52 HA -0.03 0.07 0.44 -0.75 4.62 4.34 1a6zC1 TRP 52 HB2 -0.01 0.35 0.25 -0.04 3.23 3.78 1a6zC1 TRP 52 HB3 -0.01 -0.09 0.13 -0.04 3.23 3.23 1a6zC1 TRP 52 HD1 -0.02 -0.03 -0.49 -0.04 7.22 6.64 1a6zC1 TRP 52 HE1 -0.10 -0.03 -0.16 -0.04 10.20 9.88 1a6zC1 TRP 52 HE3 -0.01 -0.03 0.03 -0.04 7.59 7.54 1a6zC1 TRP 52 HZ2 0.01 -0.02 -0.07 -0.04 7.44 7.33 1a6zC1 TRP 52 HZ3 -0.01 0.10 -0.07 -0.04 7.13 7.11 1a6zC1 TRP 52 HH2 0.08 0.06 -0.05 -0.04 7.19 7.24 1a6zC1 VAL 53 H -0.51 0.14 -0.60 -0.55 8.24 6.71 1a6zC1 VAL 53 HA -0.01 0.23 0.86 -0.75 4.13 4.45 1a6zC1 SER 54 H -0.16 0.27 -0.09 -0.55 8.46 7.93 1a6zC1 SER 54 HA -0.56 0.17 0.84 -0.75 4.49 4.18 1a6zC1 SER 55 H -0.71 0.12 0.16 -0.55 8.46 7.49 1a6zC1 SER 55 HA -1.95 0.12 0.39 -0.75 4.49 2.30 1a6zC1 ARG 56 H -0.24 0.04 -0.00 -0.55 8.46 7.70 1a6zC1 ARG 56 HA -0.07 0.14 0.59 -0.75 4.34 4.25 1a6zC1 ILE 57 H -0.15 -0.01 -0.23 -0.55 8.25 7.30 1a6zC1 ILE 57 HA -0.04 0.02 0.45 -0.75 4.18 3.86 1a6zC1 SER 58 H 0.00 0.13 0.25 -0.55 8.46 8.29 1a6zC1 SER 58 HA 0.03 -0.05 0.41 -0.75 4.49 4.13 1a6zC1 SER 58 HB2 0.05 0.30 -0.07 -0.04 3.95 4.19 1a6zC1 SER 58 HB3 0.07 -0.10 0.33 -0.04 3.93 4.18 1a6zC1 SER 59 H 0.03 0.21 -0.06 -0.55 8.46 8.09 1a6zC1 SER 59 HA 0.15 0.20 0.37 -0.75 4.49 4.45 1a6zC1 SER 59 HB2 0.11 -0.07 0.17 -0.04 3.95 4.13 1a6zC1 SER 59 HB3 0.01 0.23 0.26 -0.04 3.93 4.38 1a6zC1 GLN 60 H 0.08 0.10 -0.58 -0.55 8.47 7.53 1a6zC1 GLN 60 HA 0.07 0.10 0.47 -0.75 4.36 4.24 1a6zC1 GLN 60 HB2 0.06 0.04 -0.01 -0.04 2.15 2.20 1a6zC1 GLN 60 HB3 0.05 0.03 0.08 -0.04 2.02 2.13 1a6zC1 GLN 60 HG2 0.04 0.01 0.02 -0.04 2.40 2.43 1a6zC1 GLN 60 HG3 0.06 -0.05 -0.04 -0.04 2.39 2.32 1a6zC1 GLN 60 HE21 0.03 0.04 0.03 -0.04 6.97 7.03 1a6zC1 GLN 60 HE22 0.03 -0.03 0.04 -0.04 7.69 7.69 1a6zC1 MET 61 H 0.13 0.29 -0.01 -0.55 8.47 8.33 1a6zC1 MET 61 HA 0.09 0.04 0.51 -0.75 4.52 4.40 1a6zC1 MET 61 HB2 0.10 0.02 0.09 -0.04 2.15 2.31 1a6zC1 MET 61 HB3 0.17 0.18 0.14 -0.04 2.03 2.48 1a6zC1 MET 61 HG2 0.19 0.09 -0.15 -0.04 2.63 2.72 1a6zC1 MET 61 HG3 0.12 -0.16 -0.12 -0.04 2.56 2.35 1a6zC1 MET 61 HE3 0.06 -0.01 -0.01 -0.04 2.10 2.11 1a6zC1 TRP 62 H 0.35 0.27 -0.16 -0.55 7.97 7.88 1a6zC1 TRP 62 HA 0.07 0.02 0.26 -0.75 4.62 4.22 1a6zC1 TRP 62 HB2 0.04 0.18 0.07 -0.04 3.23 3.48 1a6zC1 TRP 62 HB3 0.03 0.09 -0.00 -0.04 3.23 3.31 1a6zC1 TRP 62 HD1 0.04 -0.01 -0.01 -0.04 7.22 7.19 1a6zC1 TRP 62 HE1 0.05 0.08 0.09 -0.04 10.20 10.37 1a6zC1 TRP 62 HE3 0.07 -0.03 -0.19 -0.04 7.59 7.40 1a6zC1 TRP 62 HZ2 0.05 0.23 -0.41 -0.04 7.44 7.27 1a6zC1 TRP 62 HZ3 0.11 0.05 -0.05 -0.04 7.13 7.20 1a6zC1 TRP 62 HH2 0.03 0.09 -0.16 -0.04 7.19 7.12 1a6zC1 LEU 63 H 0.15 0.20 -0.98 -0.55 8.37 7.20 1a6zC1 LEU 63 HA 0.05 0.10 0.53 -0.75 4.35 4.28 1a6zC1 GLN 64 H 0.02 0.30 0.12 -0.55 8.47 8.36 1a6zC1 GLN 64 HA -0.06 0.06 0.50 -0.75 4.36 4.11 1a6zC1 GLN 64 HB2 -0.04 -0.02 0.11 -0.04 2.15 2.16 1a6zC1 GLN 64 HB3 -0.01 0.05 0.16 -0.04 2.02 2.19 1a6zC1 GLN 64 HG2 0.00 0.08 -0.01 -0.04 2.40 2.43 1a6zC1 GLN 64 HG3 -0.00 -0.03 -0.10 -0.04 2.39 2.21 1a6zC1 GLN 64 HE21 0.03 0.00 -0.00 -0.04 6.97 6.95 1a6zC1 GLN 64 HE22 0.01 -0.03 0.05 -0.04 7.69 7.68 1a6zC1 LEU 65 H -0.05 0.75 -0.12 -0.55 8.37 8.40 1a6zC1 LEU 65 HA -0.06 -0.00 0.38 -0.75 4.35 3.91 1a6zC1 LEU 65 HB2 0.01 0.12 -0.03 -0.04 1.64 1.69 1a6zC1 LEU 65 HB3 -0.32 0.08 -0.12 -0.04 1.64 1.24 1a6zC1 LEU 65 HG 0.12 -0.08 -0.01 -0.04 1.64 1.62 1a6zC1 LEU 65 HD13 0.32 -0.00 -0.10 -0.04 0.93 1.10 1a6zC1 LEU 65 HD23 -0.19 0.01 -0.18 -0.04 0.89 0.49 1a6zC1 SER 66 H -0.23 0.34 -0.57 -0.55 8.46 7.45 1a6zC1 SER 66 HA -0.30 0.03 0.52 -0.75 4.49 3.98 1a6zC1 GLN 67 H -0.14 0.21 -0.41 -0.55 8.47 7.59 1a6zC1 GLN 67 HA -0.12 0.08 0.58 -0.75 4.36 4.14 1a6zC1 GLN 67 HB2 -0.08 0.01 0.08 -0.04 2.15 2.12 1a6zC1 GLN 67 HB3 -0.11 0.02 0.27 -0.04 2.02 2.17 1a6zC1 GLN 67 HG2 -0.19 0.03 -0.32 -0.04 2.40 1.88 1a6zC1 GLN 67 HG3 -0.13 -0.06 -0.11 -0.04 2.39 2.04 1a6zC1 GLN 67 HE21 -0.07 -0.00 -0.03 -0.04 6.97 6.83 1a6zC1 GLN 67 HE22 -0.11 -0.02 -0.06 -0.04 7.69 7.46 1a6zC1 SER 68 H -0.22 1.06 0.14 -0.55 8.46 8.90 1a6zC1 SER 68 HA -0.60 -0.02 0.34 -0.75 4.49 3.46 1a6zC1 SER 68 HB2 -0.22 0.16 0.19 -0.04 3.95 4.04 1a6zC1 SER 68 HB3 -0.39 0.00 -0.06 -0.04 3.93 3.43 1a6zC1 LEU 69 H -0.23 0.44 -0.40 -0.55 8.37 7.63 1a6zC1 LEU 69 HA 0.23 0.01 0.41 -0.75 4.35 4.24 1a6zC1 LEU 69 HB2 -0.42 0.12 0.01 -0.04 1.64 1.32 1a6zC1 LEU 69 HB3 -0.67 -0.06 -0.10 -0.04 1.64 0.78 1a6zC1 LEU 69 HG -0.08 0.12 -0.01 -0.04 1.64 1.63 1a6zC1 LEU 69 HD13 -0.17 -0.00 -0.16 -0.04 0.93 0.56 1a6zC1 LEU 69 HD23 0.05 -0.03 -0.14 -0.04 0.89 0.73 1a6zC1 LYS 70 H -0.28 0.40 -0.23 -0.55 8.42 7.76 1a6zC1 LYS 70 HA -0.29 0.02 0.39 -0.75 4.32 3.69 1a6zC1 LYS 70 HB2 -0.13 0.09 0.16 -0.04 1.87 1.94 1a6zC1 LYS 70 HB3 -0.12 -0.06 0.07 -0.04 1.79 1.64 1a6zC1 LYS 70 HG2 -0.11 -0.07 0.10 -0.04 1.46 1.33 1a6zC1 LYS 70 HG3 -0.06 0.14 0.15 -0.04 1.46 1.66 1a6zC1 LYS 70 HD2 0.02 -0.04 0.05 -0.04 1.69 1.68 1a6zC1 LYS 70 HD3 0.09 -0.07 0.06 -0.04 1.68 1.72 1a6zC1 LYS 70 HE2 0.11 0.01 0.09 -0.04 2.99 3.15 1a6zC1 LYS 70 HE3 0.30 0.03 0.04 -0.04 2.99 3.32 1a6zC1 GLY 71 H -0.26 0.58 -0.34 -0.55 8.43 7.87 1a6zC1 GLY 71 HA2 -0.07 0.02 0.44 -0.51 4.01 3.89 1a6zC1 GLY 71 HA3 -0.27 0.08 0.25 -0.51 4.01 3.56 1a6zC1 TRP 72 H -0.20 0.55 -0.07 -0.55 7.97 7.70 1a6zC1 TRP 72 HA -0.18 -0.03 0.38 -0.75 4.62 4.05 1a6zC1 TRP 72 HB2 -0.15 0.12 0.15 -0.04 3.23 3.31 1a6zC1 TRP 72 HB3 -0.67 -0.06 -0.07 -0.04 3.23 2.39 1a6zC1 TRP 72 HD1 -0.19 -0.06 -0.02 -0.04 7.22 6.91 1a6zC1 TRP 72 HE1 -0.49 -0.02 -0.05 -0.04 10.20 9.60 1a6zC1 TRP 72 HE3 -0.20 -0.02 -0.26 -0.04 7.59 7.06 1a6zC1 TRP 72 HZ2 -1.51 -0.02 -0.08 -0.04 7.44 5.79 1a6zC1 TRP 72 HZ3 -0.95 -0.00 -0.16 -0.04 7.13 5.97 1a6zC1 TRP 72 HH2 -0.28 -0.01 -0.10 -0.04 7.19 6.77 1a6zC1 ASP 73 H -0.09 0.60 -0.36 -0.55 8.40 8.00 1a6zC1 ASP 73 HA -0.54 -0.03 0.34 -0.75 4.63 3.65 1a6zC1 ASP 73 HB2 -0.27 0.08 0.06 -0.04 2.71 2.54 1a6zC1 ASP 73 HB3 -0.40 0.20 0.14 -0.04 2.70 2.59 1a6zC1 HIS 74 H -0.17 0.48 -0.19 -0.55 8.41 7.98 1a6zC1 HIS 74 HA 0.02 0.00 0.36 -0.75 4.63 4.25 1a6zC1 HIS 74 HB2 -0.04 0.19 0.21 -0.04 3.26 3.59 1a6zC1 HIS 74 HB3 -0.00 -0.06 -0.04 -0.04 3.20 3.06 1a6zC1 HIS 74 HD2 -0.04 -0.02 -0.00 -0.04 6.97 6.87 1a6zC1 HIS 74 HE1 0.04 -0.01 -0.01 -0.04 7.75 7.73 1a6zC1 MET 75 H 0.11 0.58 -0.08 -0.55 8.47 8.53 1a6zC1 MET 75 HA 0.09 -0.00 0.41 -0.75 4.52 4.26 1a6zC1 MET 75 HB2 0.08 0.03 0.07 -0.04 2.15 2.29 1a6zC1 MET 75 HB3 0.18 0.07 0.13 -0.04 2.03 2.38 1a6zC1 MET 75 HG2 0.15 -0.01 -0.24 -0.04 2.63 2.48 1a6zC1 MET 75 HG3 0.02 -0.04 -0.01 -0.04 2.56 2.49 1a6zC1 MET 75 HE3 -0.19 -0.01 -0.06 -0.04 2.10 1.80 1a6zC1 PHE 76 H 0.20 0.86 -0.15 -0.55 8.34 8.70 1a6zC1 PHE 76 HA 0.12 -0.05 0.33 -0.75 4.62 4.27 1a6zC1 PHE 76 HB2 -0.07 -0.02 0.05 -0.04 3.15 3.07 1a6zC1 PHE 76 HB3 -0.10 0.21 0.18 -0.04 3.06 3.30 1a6zC1 PHE 76 HD2 0.10 0.03 -0.20 -0.04 7.28 7.17 1a6zC1 PHE 76 HE2 0.36 0.03 -0.23 -0.04 7.38 7.49 1a6zC1 PHE 76 HZ 0.10 0.04 -0.07 -0.04 7.32 7.35 1a6zC1 THR 77 H 0.27 0.65 -0.16 -0.55 8.28 8.49 1a6zC1 THR 77 HA 0.35 -0.02 0.34 -0.75 4.39 4.30 1a6zC1 THR 77 HB 0.27 0.16 0.14 -0.04 4.32 4.85 1a6zC1 THR 77 HG23 0.43 -0.03 -0.08 -0.04 1.22 1.51 1a6zC1 VAL 78 H 0.19 0.60 -0.11 -0.55 8.24 8.38 1a6zC1 VAL 78 HA 0.25 0.01 0.42 -0.75 4.13 4.05 1a6zC1 VAL 78 HB 0.09 0.11 0.16 -0.04 2.12 2.44 1a6zC1 VAL 78 HG13 0.08 -0.02 -0.13 -0.04 0.97 0.85 1a6zC1 VAL 78 HG23 0.08 0.05 0.02 -0.04 0.95 1.06 1a6zC1 ASP 79 H 0.12 0.75 -0.11 -0.55 8.40 8.61 1a6zC1 ASP 79 HA 0.19 -0.02 0.40 -0.75 4.63 4.45 1a6zC1 ASP 79 HB2 0.08 0.13 0.16 -0.04 2.71 3.03 1a6zC1 ASP 79 HB3 0.19 -0.08 -0.04 -0.04 2.70 2.73 1a6zC1 PHE 80 H 0.03 0.82 -0.10 -0.55 8.34 8.54 1a6zC1 PHE 80 HA -0.20 -0.05 0.31 -0.75 4.62 3.93 1a6zC1 PHE 80 HB2 -0.52 0.13 0.05 -0.04 3.15 2.77 1a6zC1 PHE 80 HB3 -0.31 0.11 0.07 -0.04 3.06 2.89 1a6zC1 PHE 80 HD2 -0.02 -0.02 -0.06 -0.04 7.28 7.14 1a6zC1 PHE 80 HE2 0.14 -0.06 -0.41 -0.04 7.38 7.01 1a6zC1 PHE 80 HZ 0.03 0.06 -0.30 -0.04 7.32 7.08 1a6zC1 TRP 81 H 0.24 0.59 -0.20 -0.55 7.97 8.05 1a6zC1 TRP 81 HA 0.02 0.01 0.39 -0.75 4.62 4.28 1a6zC1 TRP 81 HB2 0.04 0.15 0.19 -0.04 3.23 3.57 1a6zC1 TRP 81 HB3 0.02 -0.05 0.00 -0.04 3.23 3.16 1a6zC1 TRP 81 HD1 0.05 0.16 -0.06 -0.04 7.22 7.33 1a6zC1 TRP 81 HE1 0.00 -0.05 -0.03 -0.04 10.20 10.08 1a6zC1 TRP 81 HE3 -0.01 -0.03 0.06 -0.04 7.59 7.57 1a6zC1 TRP 81 HZ2 -0.04 -0.09 0.04 -0.04 7.44 7.31 1a6zC1 TRP 81 HZ3 -0.01 0.02 0.03 -0.04 7.13 7.13 1a6zC1 TRP 81 HH2 -0.03 0.02 0.02 -0.04 7.19 7.16 1a6zC1 THR 82 H 0.22 0.58 -0.13 -0.55 8.28 8.41 1a6zC1 THR 82 HA 0.10 -0.00 0.35 -0.75 4.39 4.09 1a6zC1 THR 82 HB 0.14 0.08 0.18 -0.04 4.32 4.68 1a6zC1 THR 82 HG23 -0.03 -0.02 -0.13 -0.04 1.22 1.00 1a6zC1 ILE 83 H 0.01 0.71 -0.09 -0.55 8.25 8.33 1a6zC1 ILE 83 HA -0.18 -0.00 0.38 -0.75 4.18 3.62 1a6zC1 ILE 83 HB -0.16 0.11 0.11 -0.04 1.89 1.90 1a6zC1 ILE 83 HG12 -0.25 -0.05 -0.02 -0.04 1.49 1.13 1a6zC1 ILE 83 HG13 -0.18 0.00 0.01 -0.04 1.21 1.00 1a6zC1 ILE 83 HG23 -0.97 -0.02 -0.19 -0.04 0.93 -0.29 1a6zC1 ILE 83 HD13 -0.11 -0.02 -0.12 -0.04 0.88 0.59 1a6zC1 MET 84 H 0.01 0.71 -0.09 -0.55 8.47 8.54 1a6zC1 MET 84 HA -0.05 -0.03 0.36 -0.75 4.52 4.05 1a6zC1 MET 84 HB2 -0.09 0.21 0.20 -0.04 2.15 2.43 1a6zC1 MET 84 HB3 -0.01 0.07 -0.00 -0.04 2.03 2.05 1a6zC1 MET 84 HG2 0.13 -0.08 -0.05 -0.04 2.63 2.59 1a6zC1 MET 84 HG3 0.36 -0.03 -0.04 -0.04 2.56 2.80 1a6zC1 MET 84 HE3 -0.03 0.03 -0.11 -0.04 2.10 1.95 1a6zC1 GLU 85 H 0.11 0.82 -0.03 -0.55 8.60 8.96 1a6zC1 GLU 85 HA 0.10 -0.01 0.48 -0.75 4.29 4.11 1a6zC1 GLU 85 HB2 0.14 0.25 0.18 -0.04 2.09 2.62 1a6zC1 GLU 85 HB3 0.06 -0.05 0.01 -0.04 1.99 1.97 1a6zC1 GLU 85 HG2 0.11 -0.06 0.07 -0.04 2.34 2.42 1a6zC1 GLU 85 HG3 0.25 0.01 0.07 -0.04 2.34 2.63 1a6zC1 ASN 86 H -0.03 0.43 -0.47 -0.55 8.53 7.91 1a6zC1 ASN 86 HA -0.08 0.06 0.58 -0.75 4.76 4.57 1a6zC1 ASN 86 HB2 -0.13 0.13 0.15 -0.04 2.88 2.99 1a6zC1 ASN 86 HB3 -0.18 -0.09 0.17 -0.04 2.79 2.65 1a6zC1 ASN 86 HD21 -0.16 -0.03 -0.15 -0.04 7.03 6.66 1a6zC1 ASN 86 HD22 -0.25 -0.12 -0.15 -0.04 7.74 7.18 1a6zC1 HIS 87 H -0.04 0.34 -0.50 -0.55 8.41 7.66 1a6zC1 HIS 87 HA -0.23 0.13 0.83 -0.75 4.63 4.60 1a6zC1 HIS 87 HB2 -0.57 0.15 0.08 -0.04 3.26 2.88 1a6zC1 HIS 87 HB3 -1.52 -0.09 0.01 -0.04 3.20 1.56 1a6zC1 HIS 87 HD2 -0.01 -0.06 0.02 -0.04 6.97 6.87 1a6zC1 HIS 87 HE1 -0.38 -0.10 -0.11 -0.04 7.75 7.12 1a6zC1 ASN 88 H -0.04 0.27 -0.14 -0.55 8.53 8.07 1a6zC1 ASN 88 HA 0.03 0.05 0.33 -0.75 4.76 4.42 1a6zC1 ASN 88 HB2 -0.02 0.12 -0.37 -0.04 2.88 2.56 1a6zC1 ASN 88 HB3 0.04 -0.07 0.29 -0.04 2.79 3.01 1a6zC1 ASN 88 HD21 0.00 -0.03 -0.00 -0.04 7.03 6.96 1a6zC1 ASN 88 HD22 0.01 -0.01 -0.00 -0.04 7.74 7.69 1a6zC1 HIS 89 H 0.09 0.41 -0.00 -0.55 8.41 8.37 1a6zC1 HIS 89 HA 0.12 0.07 0.77 -0.75 4.63 4.84 1a6zC1 HIS 89 HB2 -0.05 0.14 0.09 -0.04 3.26 3.40 1a6zC1 HIS 89 HB3 0.02 -0.06 -0.13 -0.04 3.20 2.98 1a6zC1 HIS 89 HD2 0.12 0.09 -0.14 -0.04 6.97 7.00 1a6zC1 HIS 89 HE1 -0.09 -0.02 -0.05 -0.04 7.75 7.55 1a6zC1 SER 90 H 0.18 -0.01 0.11 -0.55 8.46 8.20 1a6zC1 SER 90 HA 0.15 0.25 0.84 -0.75 4.49 4.98 1a6zC1 SER 90 HB2 0.11 0.03 -0.04 -0.04 3.95 4.01 1a6zC1 SER 90 HB3 0.14 0.10 -0.13 -0.04 3.93 3.99 1a6zC1 LYS 91 H 0.09 0.15 0.16 -0.55 8.42 8.27 1a6zC1 LYS 91 HA 0.04 0.10 0.58 -0.75 4.32 4.28 1a6zC1 LYS 91 HB2 0.05 -0.01 0.12 -0.04 1.87 1.98 1a6zC1 LYS 91 HB3 0.02 0.03 0.11 -0.04 1.79 1.91 1a6zC1 LYS 91 HG2 0.03 0.04 0.04 -0.04 1.46 1.53 1a6zC1 LYS 91 HG3 0.05 -0.00 0.02 -0.04 1.46 1.48 1a6zC1 LYS 91 HD2 0.04 -0.01 0.04 -0.04 1.69 1.72 1a6zC1 LYS 91 HD3 0.03 0.01 0.02 -0.04 1.68 1.70 1a6zC1 LYS 91 HE2 0.03 0.02 0.01 -0.04 2.99 3.01 1a6zC1 LYS 91 HE3 0.04 -0.00 0.00 -0.04 2.99 2.99 1a6zC1 GLU 92 H 0.07 -0.13 -0.56 -0.55 8.60 7.44 1a6zC1 GLU 92 HA -0.10 0.15 0.64 -0.75 4.29 4.22 1a6zC1 GLU 92 HB2 0.15 -0.14 -0.02 -0.04 2.09 2.04 1a6zC1 GLU 92 HB3 -0.42 0.10 -0.15 -0.04 1.99 1.48 1a6zC1 GLU 92 HG2 0.01 -0.05 -0.07 -0.04 2.34 2.19 1a6zC1 GLU 92 HG3 -0.00 0.06 -0.01 -0.04 2.34 2.34 1a6zC1 SER 93 H -0.32 0.18 0.09 -0.55 8.46 7.86 1a6zC1 SER 93 HA -0.14 0.17 0.53 -0.75 4.49 4.29 1a6zC1 SER 93 HB2 -0.11 -0.06 0.01 -0.04 3.95 3.76 1a6zC1 SER 93 HB3 -0.16 -0.01 0.08 -0.04 3.93 3.80 1a6zC1 HIS 94 H -0.02 0.16 0.06 -0.55 8.41 8.06 1a6zC1 HIS 94 HA -0.14 0.22 0.93 -0.75 4.63 4.89 1a6zC1 HIS 94 HB2 0.10 0.01 -0.08 -0.04 3.26 3.25 1a6zC1 HIS 94 HB3 -0.29 0.00 0.07 -0.04 3.20 2.94 1a6zC1 HIS 94 HD2 -0.07 0.10 -0.41 -0.04 6.97 6.55 1a6zC1 HIS 94 HE1 -0.69 0.03 -0.07 -0.04 7.75 6.97 1a6zC1 THR 95 H -0.12 0.16 0.27 -0.55 8.28 8.05 1a6zC1 THR 95 HA 0.22 0.28 1.28 -0.75 4.39 5.41 1a6zC1 THR 95 HB 0.04 0.13 0.11 -0.04 4.32 4.56 1a6zC1 THR 95 HG23 -0.00 0.02 -0.15 -0.04 1.22 1.05 1a6zC1 LEU 96 H -0.14 0.72 0.38 -0.55 8.37 8.79 1a6zC1 LEU 96 HA -0.12 0.25 1.04 -0.75 4.35 4.76 1a6zC1 LEU 96 HB2 -1.13 0.01 -0.05 -0.04 1.64 0.43 1a6zC1 LEU 96 HB3 -1.46 -0.03 0.04 -0.04 1.64 0.16 1a6zC1 LEU 96 HG -0.14 0.00 -0.36 -0.04 1.64 1.10 1a6zC1 LEU 96 HD13 0.04 0.05 -0.01 -0.04 0.93 0.97 1a6zC1 LEU 96 HD23 -0.84 -0.02 -0.14 -0.04 0.89 -0.16 1a6zC1 GLN 97 H 0.07 0.76 0.43 -0.55 8.47 9.19 1a6zC1 GLN 97 HA 0.20 0.30 1.08 -0.75 4.36 5.18 1a6zC1 GLN 97 HB2 0.08 -0.10 0.10 -0.04 2.15 2.19 1a6zC1 GLN 97 HB3 0.07 0.08 0.08 -0.04 2.02 2.22 1a6zC1 GLN 97 HG2 0.04 0.07 0.10 -0.04 2.40 2.57 1a6zC1 GLN 97 HG3 0.06 -0.08 -0.28 -0.04 2.39 2.04 1a6zC1 GLN 97 HE21 0.02 0.01 -0.07 -0.04 6.97 6.89 1a6zC1 GLN 97 HE22 0.02 0.05 -0.05 -0.04 7.69 7.67 1a6zC1 VAL 98 H 0.22 0.60 0.41 -0.55 8.24 8.91 1a6zC1 VAL 98 HA 0.03 0.35 1.20 -0.75 4.13 4.96 1a6zC1 VAL 98 HB 0.23 -0.08 0.02 -0.04 2.12 2.25 1a6zC1 VAL 98 HG13 -0.26 0.02 -0.06 -0.04 0.97 0.63 1a6zC1 VAL 98 HG23 0.22 -0.00 -0.22 -0.04 0.95 0.90 1a6zC1 ILE 99 H 0.02 0.60 0.39 -0.55 8.25 8.72 1a6zC1 ILE 99 HA 0.03 0.32 0.99 -0.75 4.18 4.76 1a6zC1 ILE 99 HB 0.05 -0.02 -0.13 -0.04 1.89 1.74 1a6zC1 ILE 99 HG12 0.02 0.10 0.14 -0.04 1.49 1.71 1a6zC1 ILE 99 HG13 -0.04 -0.03 -0.04 -0.04 1.21 1.07 1a6zC1 ILE 99 HG23 0.14 -0.02 -0.03 -0.04 0.93 0.98 1a6zC1 ILE 99 HD13 0.07 -0.01 -0.11 -0.04 0.88 0.79 1a6zC1 LEU 100 H -0.06 0.63 0.37 -0.55 8.37 8.76 1a6zC1 LEU 100 HA -0.25 0.23 0.71 -0.75 4.35 4.28 1a6zC1 LEU 100 HB2 -0.93 0.08 0.25 -0.04 1.64 1.00 1a6zC1 LEU 100 HB3 -1.19 -0.03 0.05 -0.04 1.64 0.43 1a6zC1 LEU 100 HG -0.45 -0.02 0.06 -0.04 1.64 1.19 1a6zC1 LEU 100 HD13 -0.67 0.00 -0.23 -0.04 0.93 -0.01 1a6zC1 LEU 100 HD23 -1.64 -0.01 -0.09 -0.04 0.89 -0.88 1a6zC1 GLY 101 H -0.75 0.59 0.47 -0.55 8.43 8.19 1a6zC1 GLY 101 HA2 -0.03 0.00 0.53 -0.51 4.01 4.00 1a6zC1 GLY 101 HA3 -0.11 0.12 0.78 -0.51 4.01 4.28 1a6zC1 CYS 102 H 0.03 0.66 0.50 -0.55 8.50 9.14 1a6zC1 CYS 102 HA -0.01 0.22 1.10 -0.75 4.58 5.13 1a6zC1 CYS 102 HB2 0.03 0.00 -0.00 -0.04 2.97 2.96 1a6zC1 CYS 102 HB3 -0.01 0.13 -0.01 -0.04 2.97 3.04 1a6zC1 GLU 103 H 0.12 0.76 0.38 -0.55 8.60 9.31 1a6zC1 GLU 103 HA 0.12 0.20 1.09 -0.75 4.29 4.95 1a6zC1 GLU 103 HB2 0.15 -0.03 -0.02 -0.04 2.09 2.15 1a6zC1 GLU 103 HB3 0.15 0.05 0.19 -0.04 1.99 2.34 1a6zC1 GLU 103 HG2 0.06 -0.05 -0.03 -0.04 2.34 2.28 1a6zC1 GLU 103 HG3 0.06 0.07 -0.41 -0.04 2.34 2.02 1a6zC1 MET 104 H 0.10 0.52 0.29 -0.55 8.47 8.82 1a6zC1 MET 104 HA 0.05 0.12 0.67 -0.75 4.52 4.61 1a6zC1 MET 104 HB2 0.06 -0.05 0.05 -0.04 2.15 2.17 1a6zC1 MET 104 HB3 0.08 -0.02 0.05 -0.04 2.03 2.10 1a6zC1 MET 104 HG2 0.03 0.05 -0.06 -0.04 2.63 2.61 1a6zC1 MET 104 HG3 0.03 0.02 -0.14 -0.04 2.56 2.43 1a6zC1 MET 104 HE3 0.01 0.01 -0.02 -0.04 2.10 2.06 1a6zC1 GLN 105 H 0.04 0.35 0.16 -0.55 8.47 8.47 1a6zC1 GLN 105 HA 0.04 0.17 0.74 -0.75 4.36 4.56 1a6zC1 GLN 105 HB2 0.02 -0.13 0.14 -0.04 2.15 2.14 1a6zC1 GLN 105 HB3 0.02 -0.06 0.16 -0.04 2.02 2.10 1a6zC1 GLN 105 HG2 0.03 0.26 0.07 -0.04 2.40 2.72 1a6zC1 GLN 105 HG3 0.02 -0.02 0.02 -0.04 2.39 2.37 1a6zC1 GLN 105 HE21 0.01 0.00 -0.05 -0.04 6.97 6.89 1a6zC1 GLN 105 HE22 0.01 -0.01 -0.02 -0.04 7.69 7.63 1a6zC1 GLU 106 H 0.03 0.19 0.10 -0.55 8.60 8.37 1a6zC1 GLU 106 HA 0.06 0.18 0.35 -0.75 4.29 4.13 1a6zC1 ASP 107 H 0.02 -0.07 -0.56 -0.55 8.40 7.24 1a6zC1 ASP 107 HA 0.01 0.26 0.77 -0.75 4.63 4.92 1a6zC1 ASP 107 HB2 0.01 0.02 0.14 -0.04 2.71 2.83 1a6zC1 ASP 107 HB3 0.01 0.05 0.03 -0.04 2.70 2.75 1a6zC1 ASN 108 H 0.02 0.70 -0.20 -0.55 8.53 8.50 1a6zC1 ASN 108 HA 0.02 0.04 0.27 -0.75 4.76 4.34 1a6zC1 ASN 108 HB2 0.01 0.32 -0.08 -0.04 2.88 3.08 1a6zC1 ASN 108 HB3 0.01 -0.05 0.18 -0.04 2.79 2.88 1a6zC1 ASN 108 HD21 -0.01 -0.01 -0.02 -0.04 7.03 6.95 1a6zC1 ASN 108 HD22 -0.00 -0.02 0.02 -0.04 7.74 7.69 1a6zC1 SER 109 H 0.02 -0.04 -0.42 -0.55 8.46 7.47 1a6zC1 SER 109 HA 0.01 0.12 0.63 -0.75 4.49 4.50 1a6zC1 SER 109 HB2 0.01 0.06 0.04 -0.04 3.95 4.02 1a6zC1 SER 109 HB3 0.01 0.04 0.03 -0.04 3.93 3.97 1a6zC1 THR 110 H 0.02 0.17 0.23 -0.55 8.28 8.16 1a6zC1 THR 110 HA 0.04 0.29 1.06 -0.75 4.39 5.02 1a6zC1 THR 110 HB 0.03 0.00 0.03 -0.04 4.32 4.34 1a6zC1 THR 110 HG23 0.04 -0.01 -0.13 -0.04 1.22 1.07 1a6zC1 GLU 111 H 0.06 0.42 0.29 -0.55 8.60 8.82 1a6zC1 GLU 111 HA 0.06 0.11 0.86 -0.75 4.29 4.56 1a6zC1 GLU 111 HB2 0.06 0.06 0.05 -0.04 2.09 2.22 1a6zC1 GLU 111 HB3 0.10 -0.04 0.09 -0.04 1.99 2.10 1a6zC1 GLU 111 HG2 0.04 -0.02 0.00 -0.04 2.34 2.32 1a6zC1 GLU 111 HG3 0.06 0.02 0.06 -0.04 2.34 2.44 1a6zC1 GLY 112 H 0.09 0.15 0.18 -0.55 8.43 8.31 1a6zC1 GLY 112 HA2 0.04 0.24 1.26 -0.51 4.01 5.05 1a6zC1 GLY 112 HA3 0.08 0.02 0.38 -0.51 4.01 3.98 1a6zC1 TYR 113 H -0.36 0.60 0.45 -0.55 8.29 8.43 1a6zC1 TYR 113 HA 0.21 0.16 0.74 -0.75 4.56 4.91 1a6zC1 TYR 113 HB2 0.13 -0.04 0.02 -0.04 3.06 3.13 1a6zC1 TYR 113 HB3 0.08 0.11 -0.11 -0.04 2.98 3.02 1a6zC1 TYR 113 HD2 0.05 0.02 -0.37 -0.04 7.15 6.81 1a6zC1 TYR 113 HE2 -0.01 0.00 -0.31 -0.04 6.85 6.49 1a6zC1 TRP 114 H 0.52 0.30 0.17 -0.55 7.97 8.41 1a6zC1 TRP 114 HA 0.11 0.23 0.95 -0.75 4.62 5.15 1a6zC1 TRP 114 HB2 0.26 0.01 -0.22 -0.04 3.23 3.24 1a6zC1 TRP 114 HB3 0.40 -0.10 0.17 -0.04 3.23 3.66 1a6zC1 TRP 114 HD1 -0.26 0.05 -0.17 -0.04 7.22 6.79 1a6zC1 TRP 114 HE1 -0.29 -0.01 -0.10 -0.04 10.20 9.77 1a6zC1 TRP 114 HE3 0.11 0.01 -0.05 -0.04 7.59 7.62 1a6zC1 TRP 114 HZ2 -0.03 -0.00 -0.06 -0.04 7.44 7.30 1a6zC1 TRP 114 HZ3 0.10 0.05 0.06 -0.04 7.13 7.30 1a6zC1 TRP 114 HH2 0.05 -0.00 -0.04 -0.04 7.19 7.17 1a6zC1 LYS 115 H 0.27 0.84 0.46 -0.55 8.42 9.43 1a6zC1 LYS 115 HA 0.43 0.17 1.26 -0.75 4.32 5.43 1a6zC1 LYS 115 HB2 0.21 0.01 0.12 -0.04 1.87 2.16 1a6zC1 LYS 115 HB3 0.19 0.02 -0.04 -0.04 1.79 1.92 1a6zC1 LYS 115 HG2 0.23 0.03 0.15 -0.04 1.46 1.83 1a6zC1 LYS 115 HG3 0.23 -0.04 -0.08 -0.04 1.46 1.52 1a6zC1 LYS 115 HD2 0.07 -0.00 -0.05 -0.04 1.69 1.66 1a6zC1 LYS 115 HD3 0.11 -0.00 -0.04 -0.04 1.68 1.71 1a6zC1 LYS 115 HE2 0.05 0.01 -0.04 -0.04 2.99 2.96 1a6zC1 LYS 115 HE3 0.09 0.00 -0.03 -0.04 2.99 3.02 1a6zC1 TYR 116 H 0.50 0.86 0.50 -0.55 8.29 9.61 1a6zC1 TYR 116 HA 0.24 0.29 1.18 -0.75 4.56 5.52 1a6zC1 TYR 116 HB2 0.29 -0.13 0.26 -0.04 3.06 3.43 1a6zC1 TYR 116 HB3 0.21 0.04 0.01 -0.04 2.98 3.20 1a6zC1 TYR 116 HD2 0.32 0.03 -0.13 -0.04 7.15 7.33 1a6zC1 TYR 116 HE2 0.08 -0.01 -0.14 -0.04 6.85 6.74 1a6zC1 GLY 117 H 0.20 0.90 0.41 -0.55 8.43 9.39 1a6zC1 GLY 117 HA2 0.20 0.28 0.89 -0.51 4.01 4.87 1a6zC1 GLY 117 HA3 0.13 -0.02 0.19 -0.51 4.01 3.80 1a6zC1 TYR 118 H 0.20 0.68 0.12 -0.55 8.29 8.74 1a6zC1 TYR 118 HA -0.12 0.23 1.09 -0.75 4.56 5.01 1a6zC1 TYR 118 HB2 -0.45 -0.06 -0.07 -0.04 3.06 2.43 1a6zC1 TYR 118 HB3 -0.25 0.05 0.09 -0.04 2.98 2.82 1a6zC1 TYR 118 HD2 -0.29 -0.00 -0.01 -0.04 7.15 6.81 1a6zC1 TYR 118 HE2 -0.39 -0.01 -0.11 -0.04 6.85 6.31 1a6zC1 ASP 119 H -0.31 0.61 0.25 -0.55 8.40 8.40 1a6zC1 ASP 119 HA -0.17 -0.04 0.39 -0.75 4.63 4.05 1a6zC1 ASP 119 HB2 -0.27 0.21 -0.15 -0.04 2.71 2.46 1a6zC1 ASP 119 HB3 -0.12 0.02 0.26 -0.04 2.70 2.83 1a6zC1 GLY 120 H -0.03 0.05 -0.31 -0.55 8.43 7.60 1a6zC1 GLY 120 HA2 0.02 -0.02 0.15 -0.51 4.01 3.65 1a6zC1 GLY 120 HA3 0.00 0.08 0.24 -0.51 4.01 3.82 1a6zC1 GLN 121 H 0.06 0.30 -0.63 -0.55 8.47 7.65 1a6zC1 GLN 121 HA 0.07 0.16 0.94 -0.75 4.36 4.77 1a6zC1 GLN 121 HB2 0.14 0.08 -0.02 -0.04 2.15 2.30 1a6zC1 GLN 121 HB3 0.09 -0.05 0.09 -0.04 2.02 2.11 1a6zC1 GLN 121 HG2 0.04 -0.01 -0.46 -0.04 2.40 1.94 1a6zC1 GLN 121 HG3 0.06 0.15 -0.03 -0.04 2.39 2.52 1a6zC1 GLN 121 HE21 0.05 -0.04 0.01 -0.04 6.97 6.95 1a6zC1 GLN 121 HE22 0.06 -0.00 0.02 -0.04 7.69 7.72 1a6zC1 ASP 122 H 0.10 0.12 0.12 -0.55 8.40 8.19 1a6zC1 ASP 122 HA 0.15 0.05 0.43 -0.75 4.63 4.50 1a6zC1 ASP 122 HB2 0.10 0.02 0.10 -0.04 2.71 2.88 1a6zC1 ASP 122 HB3 0.11 0.00 -0.03 -0.04 2.70 2.74 1a6zC1 HIS 123 H 0.26 0.37 0.36 -0.55 8.41 8.85 1a6zC1 HIS 123 HA 0.11 0.13 0.89 -0.75 4.63 5.00 1a6zC1 HIS 123 HB2 0.19 0.01 -0.09 -0.04 3.26 3.33 1a6zC1 HIS 123 HB3 0.16 -0.04 0.03 -0.04 3.20 3.31 1a6zC1 HIS 123 HD2 0.19 0.06 -0.01 -0.04 6.97 7.16 1a6zC1 HIS 123 HE1 -0.23 0.04 -0.01 -0.04 7.75 7.50 1a6zC1 LEU 124 H 0.34 0.37 0.39 -0.55 8.37 8.93 1a6zC1 LEU 124 HA 0.02 0.39 1.10 -0.75 4.35 5.11 1a6zC1 LEU 124 HB2 0.09 -0.06 0.08 -0.04 1.64 1.71 1a6zC1 LEU 124 HB3 0.13 0.01 -0.04 -0.04 1.64 1.70 1a6zC1 LEU 124 HG -0.47 -0.02 -0.38 -0.04 1.64 0.73 1a6zC1 LEU 124 HD13 -0.89 0.00 -0.10 -0.04 0.93 -0.10 1a6zC1 LEU 124 HD23 -0.38 0.06 -0.08 -0.04 0.89 0.45 1a6zC1 GLU 125 H 0.27 0.51 0.31 -0.55 8.60 9.15 1a6zC1 GLU 125 HA 0.46 0.17 1.15 -0.75 4.29 5.32 1a6zC1 GLU 125 HB2 0.20 -0.02 -0.02 -0.04 2.09 2.22 1a6zC1 GLU 125 HB3 0.16 -0.03 0.11 -0.04 1.99 2.18 1a6zC1 GLU 125 HG2 0.18 0.19 -0.27 -0.04 2.34 2.41 1a6zC1 GLU 125 HG3 0.24 -0.03 0.09 -0.04 2.34 2.61 1a6zC1 PHE 126 H 0.58 0.79 0.41 -0.55 8.34 9.58 1a6zC1 PHE 126 HA -0.49 0.10 0.63 -0.75 4.62 4.10 1a6zC1 PHE 126 HB2 0.21 -0.01 0.12 -0.04 3.15 3.44 1a6zC1 PHE 126 HB3 0.21 -0.08 0.21 -0.04 3.06 3.36 1a6zC1 PHE 126 HD2 -0.95 0.03 -0.10 -0.04 7.28 6.21 1a6zC1 PHE 126 HE2 -0.59 -0.02 -0.19 -0.04 7.38 6.55 1a6zC1 PHE 126 HZ -0.26 0.12 0.02 -0.04 7.32 7.17 1a6zC1 CYS 127 H -0.66 0.74 0.32 -0.55 8.50 8.35 1a6zC1 CYS 127 HA -0.28 0.18 0.81 -0.75 4.58 4.54 1a6zC1 CYS 127 HB2 -0.26 -0.00 0.08 -0.04 2.97 2.74 1a6zC1 CYS 127 HB3 -0.19 -0.06 0.04 -0.04 2.97 2.72 1a6zC1 PRO 128 HA -0.86 0.06 0.43 -0.51 4.44 3.56 1a6zC1 PRO 128 HB2 -0.14 0.05 0.04 -0.04 2.28 2.19 1a6zC1 PRO 128 HB3 -0.11 0.03 0.07 -0.04 2.02 1.97 1a6zC1 PRO 128 HG2 -0.05 0.15 0.04 -0.04 2.03 2.13 1a6zC1 PRO 128 HG3 -0.20 0.00 -0.07 -0.04 2.03 1.72 1a6zC1 PRO 128 HD2 -0.21 0.10 0.21 -0.04 3.68 3.73 1a6zC1 PRO 128 HD3 -0.38 0.38 -0.12 -0.04 3.65 3.49 1a6zC1 ASP 129 H -0.20 0.14 -0.11 -0.55 8.40 7.68 1a6zC1 ASP 129 HA -0.09 0.10 0.37 -0.75 4.63 4.26 1a6zC1 ASP 129 HB2 -0.10 -0.05 0.03 -0.04 2.71 2.55 1a6zC1 ASP 129 HB3 -0.06 0.05 -0.02 -0.04 2.70 2.63 1a6zC1 THR 130 H -0.19 0.10 -0.32 -0.55 8.28 7.32 1a6zC1 THR 130 HA -0.07 0.21 0.76 -0.75 4.39 4.53 1a6zC1 THR 130 HB -0.07 0.03 0.04 -0.04 4.32 4.27 1a6zC1 THR 130 HG23 -0.05 -0.01 -0.08 -0.04 1.22 1.04 1a6zC1 LEU 131 H -0.23 0.27 -0.40 -0.55 8.37 7.47 1a6zC1 LEU 131 HA -0.19 -0.02 0.32 -0.75 4.35 3.71 1a6zC1 LEU 131 HB2 -0.04 0.11 -0.19 -0.04 1.64 1.48 1a6zC1 LEU 131 HB3 -0.01 -0.09 0.20 -0.04 1.64 1.70 1a6zC1 LEU 131 HG -0.05 0.14 -0.08 -0.04 1.64 1.61 1a6zC1 LEU 131 HD13 0.01 -0.02 -0.03 -0.04 0.93 0.84 1a6zC1 LEU 131 HD23 0.03 -0.04 -0.10 -0.04 0.89 0.74 1a6zC1 ASP 132 H -0.42 0.37 0.01 -0.55 8.40 7.81 1a6zC1 ASP 132 HA -0.10 0.10 0.39 -0.75 4.63 4.26 1a6zC1 ASP 132 HB2 0.07 -0.11 0.16 -0.04 2.71 2.79 1a6zC1 ASP 132 HB3 0.01 0.23 -0.01 -0.04 2.70 2.89 1a6zC1 TRP 133 H 0.34 0.26 0.14 -0.55 7.97 8.16 1a6zC1 TRP 133 HA 0.13 0.23 1.12 -0.75 4.62 5.35 1a6zC1 TRP 133 HB2 0.01 0.00 -0.01 -0.04 3.23 3.19 1a6zC1 TRP 133 HB3 0.04 -0.01 -0.14 -0.04 3.23 3.08 1a6zC1 TRP 133 HD1 0.38 -0.07 -0.41 -0.04 7.22 7.08 1a6zC1 TRP 133 HE1 -0.26 -0.01 -0.13 -0.04 10.20 9.75 1a6zC1 TRP 133 HE3 0.15 0.01 -0.14 -0.04 7.59 7.56 1a6zC1 TRP 133 HZ2 -0.84 -0.01 -0.16 -0.04 7.44 6.39 1a6zC1 TRP 133 HZ3 0.11 0.17 -0.24 -0.04 7.13 7.13 1a6zC1 TRP 133 HH2 -0.19 -0.08 -0.21 -0.04 7.19 6.67 1a6zC1 ARG 134 H 0.16 0.77 0.33 -0.55 8.46 9.17 1a6zC1 ARG 134 HA -0.11 0.14 0.79 -0.75 4.34 4.40 1a6zC1 ARG 134 HB2 0.04 0.06 0.13 -0.04 1.90 2.10 1a6zC1 ARG 134 HB3 0.02 -0.00 -0.09 -0.04 1.80 1.68 1a6zC1 ARG 134 HG2 -0.03 0.03 0.01 -0.04 1.67 1.64 1a6zC1 ARG 134 HG3 -0.02 -0.02 -0.07 -0.04 1.67 1.52 1a6zC1 ARG 134 HD2 0.01 0.00 -0.05 -0.04 3.22 3.15 1a6zC1 ARG 134 HD3 0.02 -0.02 -0.06 -0.04 3.22 3.12 1a6zC1 ALA 135 H -0.42 0.20 0.12 -0.55 8.40 7.76 1a6zC1 ALA 135 HA -0.28 0.20 0.81 -0.75 4.34 4.31 1a6zC1 ALA 135 HB3 -0.84 0.01 -0.00 -0.04 1.41 0.54 1a6zC1 ALA 136 H -0.08 0.77 0.20 -0.55 8.40 8.75 1a6zC1 ALA 136 HA 0.05 0.07 0.39 -0.75 4.34 4.10 1a6zC1 ALA 136 HB3 0.07 0.00 -0.18 -0.04 1.41 1.26 1a6zC1 GLU 137 H 0.01 0.17 -0.18 -0.55 8.60 8.05 1a6zC1 GLU 137 HA 0.12 0.20 0.60 -0.75 4.29 4.46 1a6zC1 GLU 137 HB2 0.11 0.08 0.10 -0.04 2.09 2.33 1a6zC1 GLU 137 HB3 0.12 0.05 -0.25 -0.04 1.99 1.86 1a6zC1 GLU 137 HG2 0.11 -0.23 -0.39 -0.04 2.34 1.78 1a6zC1 GLU 137 HG3 0.12 -0.01 -0.04 -0.04 2.34 2.37 1a6zC1 PRO 138 HA 0.07 0.06 0.46 -0.51 4.44 4.52 1a6zC1 PRO 138 HB2 -0.03 0.06 0.08 -0.04 2.28 2.35 1a6zC1 PRO 138 HB3 -0.12 0.05 0.13 -0.04 2.02 2.04 1a6zC1 PRO 138 HG2 0.02 0.05 0.12 -0.04 2.03 2.19 1a6zC1 PRO 138 HG3 -0.02 0.08 0.11 -0.04 2.03 2.15 1a6zC1 PRO 138 HD2 0.08 0.15 0.26 -0.04 3.68 4.12 1a6zC1 PRO 138 HD3 0.07 0.17 0.14 -0.04 3.65 3.99 1a6zC1 ARG 139 H 0.04 0.14 -0.15 -0.55 8.46 7.94 1a6zC1 ARG 139 HA -0.12 0.10 0.35 -0.75 4.34 3.91 1a6zC1 ARG 139 HB2 0.07 -0.03 0.05 -0.04 1.90 1.95 1a6zC1 ARG 139 HB3 -0.55 0.08 0.11 -0.04 1.80 1.40 1a6zC1 ARG 139 HG2 -0.15 0.09 0.09 -0.04 1.67 1.66 1a6zC1 ARG 139 HG3 -0.08 -0.03 0.06 -0.04 1.67 1.57 1a6zC1 ARG 139 HD2 0.04 0.01 0.03 -0.04 3.22 3.26 1a6zC1 ARG 139 HD3 0.07 -0.07 0.04 -0.04 3.22 3.23 1a6zC1 ALA 140 H 0.01 0.50 -0.62 -0.55 8.40 7.75 1a6zC1 ALA 140 HA -0.32 0.15 0.77 -0.75 4.34 4.19 1a6zC1 ALA 140 HB3 -0.74 -0.02 0.08 -0.04 1.41 0.69 1a6zC1 TRP 141 H 0.27 0.65 0.13 -0.55 7.97 8.48 1a6zC1 TRP 141 HA -0.17 -0.03 0.45 -0.75 4.62 4.11 1a6zC1 TRP 141 HB2 -0.12 0.20 0.23 -0.04 3.23 3.49 1a6zC1 TRP 141 HB3 -0.11 -0.04 0.04 -0.04 3.23 3.08 1a6zC1 TRP 141 HD1 -0.11 0.12 0.10 -0.04 7.22 7.29 1a6zC1 TRP 141 HE1 -0.05 0.05 -0.15 -0.04 10.20 10.02 1a6zC1 TRP 141 HE3 -0.05 -0.01 0.02 -0.04 7.59 7.50 1a6zC1 TRP 141 HZ2 -0.02 0.03 0.01 -0.04 7.44 7.42 1a6zC1 TRP 141 HZ3 -0.02 0.01 0.01 -0.04 7.13 7.09 1a6zC1 TRP 141 HH2 -0.01 0.01 0.01 -0.04 7.19 7.16 1a6zC1 PRO 142 HA -0.06 0.04 0.39 -0.51 4.44 4.30 1a6zC1 PRO 142 HB2 -0.16 0.08 0.03 -0.04 2.28 2.19 1a6zC1 PRO 142 HB3 -0.09 0.01 0.09 -0.04 2.02 1.99 1a6zC1 PRO 142 HG2 -0.15 0.27 0.10 -0.04 2.03 2.21 1a6zC1 PRO 142 HG3 -0.06 -0.01 0.06 -0.04 2.03 1.97 1a6zC1 PRO 142 HD2 -0.12 0.21 -0.44 -0.04 3.68 3.28 1a6zC1 PRO 142 HD3 0.05 0.15 0.10 -0.04 3.65 3.91 1a6zC1 THR 143 H -0.31 0.28 -0.34 -0.55 8.28 7.36 1a6zC1 THR 143 HA -0.51 0.06 0.41 -0.75 4.39 3.59 1a6zC1 THR 143 HB -0.62 0.17 0.09 -0.04 4.32 3.92 1a6zC1 THR 143 HG23 -1.63 -0.03 -0.15 -0.04 1.22 -0.63 1a6zC1 LYS 144 H -0.48 0.49 -0.08 -0.55 8.42 7.80 1a6zC1 LYS 144 HA -0.55 -0.04 0.34 -0.75 4.32 3.31 1a6zC1 LYS 144 HB2 -0.46 -0.04 -0.01 -0.04 1.87 1.33 1a6zC1 LYS 144 HB3 -0.42 0.10 0.23 -0.04 1.79 1.66 1a6zC1 LYS 144 HG2 -0.16 -0.01 -0.29 -0.04 1.46 0.96 1a6zC1 LYS 144 HG3 -0.18 0.05 -0.02 -0.04 1.46 1.26 1a6zC1 LYS 144 HD2 -1.14 -0.05 0.04 -0.04 1.69 0.50 1a6zC1 LYS 144 HD3 -0.45 0.00 -0.02 -0.04 1.68 1.17 1a6zC1 LYS 144 HE2 -0.74 -0.08 0.11 -0.04 2.99 2.23 1a6zC1 LYS 144 HE3 -1.46 -0.03 0.05 -0.04 2.99 1.51 1a6zC1 LEU 145 H -0.18 0.77 -0.08 -0.55 8.37 8.34 1a6zC1 LEU 145 HA -0.04 0.01 0.33 -0.75 4.35 3.90 1a6zC1 LEU 145 HB2 -0.06 0.15 0.12 -0.04 1.64 1.80 1a6zC1 LEU 145 HB3 -0.02 -0.04 0.00 -0.04 1.64 1.54 1a6zC1 LEU 145 HG 0.09 0.10 0.02 -0.04 1.64 1.81 1a6zC1 LEU 145 HD13 0.06 -0.01 -0.03 -0.04 0.93 0.91 1a6zC1 LEU 145 HD23 0.08 -0.02 -0.02 -0.04 0.89 0.89 1a6zC1 GLU 146 H -0.24 0.38 -0.35 -0.55 8.60 7.85 1a6zC1 GLU 146 HA -0.05 0.01 0.41 -0.75 4.29 3.89 1a6zC1 GLU 146 HB2 -0.31 0.11 0.26 -0.04 2.09 2.11 1a6zC1 GLU 146 HB3 -0.04 -0.05 -0.02 -0.04 1.99 1.84 1a6zC1 GLU 146 HG2 -0.04 -0.05 0.05 -0.04 2.34 2.26 1a6zC1 GLU 146 HG3 -0.10 0.09 0.04 -0.04 2.34 2.33 1a6zC1 TRP 147 H -0.33 0.64 -0.01 -0.55 7.97 7.72 1a6zC1 TRP 147 HA -0.27 -0.01 0.38 -0.75 4.62 3.97 1a6zC1 TRP 147 HB2 -0.94 0.12 0.06 -0.04 3.23 2.42 1a6zC1 TRP 147 HB3 -1.49 -0.10 0.00 -0.04 3.23 1.60 1a6zC1 TRP 147 HD1 -0.31 -0.03 -0.11 -0.04 7.22 6.73 1a6zC1 TRP 147 HE1 -0.29 -0.01 -0.05 -0.04 10.20 9.81 1a6zC1 TRP 147 HE3 -3.03 -0.02 -0.13 -0.04 7.59 4.37 1a6zC1 TRP 147 HZ2 -0.48 -0.00 -0.04 -0.04 7.44 6.88 1a6zC1 TRP 147 HZ3 -1.04 -0.06 -0.15 -0.04 7.13 5.84 1a6zC1 TRP 147 HH2 -1.86 -0.03 -0.10 -0.04 7.19 5.17 1a6zC1 GLU 148 H 0.03 0.38 -0.58 -0.55 8.60 7.89 1a6zC1 GLU 148 HA 0.31 0.08 0.69 -0.75 4.29 4.62 1a6zC1 GLU 148 HB2 0.07 0.13 0.07 -0.04 2.09 2.32 1a6zC1 GLU 148 HB3 0.11 -0.05 0.07 -0.04 1.99 2.08 1a6zC1 GLU 148 HG2 0.34 0.03 0.07 -0.04 2.34 2.74 1a6zC1 GLU 148 HG3 0.57 -0.05 -0.09 -0.04 2.34 2.73 1a6zC1 ARG 149 H -0.00 0.47 -0.23 -0.55 8.46 8.15 1a6zC1 ARG 149 HA -0.13 0.03 0.39 -0.75 4.34 3.87 1a6zC1 ARG 149 HB2 -0.10 0.21 0.23 -0.04 1.90 2.20 1a6zC1 ARG 149 HB3 -0.42 -0.07 0.02 -0.04 1.80 1.29 1a6zC1 ARG 149 HG2 -0.37 -0.06 0.08 -0.04 1.67 1.28 1a6zC1 ARG 149 HG3 -0.13 0.00 0.09 -0.04 1.67 1.58 1a6zC1 ARG 149 HD2 -0.05 -0.01 0.02 -0.04 3.22 3.14 1a6zC1 ARG 149 HD3 -0.05 0.03 0.04 -0.04 3.22 3.20 1a6zC1 HIS 150 H 0.04 0.27 -0.33 -0.55 8.41 7.85 1a6zC1 HIS 150 HA 0.05 0.15 0.84 -0.75 4.63 4.92 1a6zC1 HIS 150 HB2 0.03 -0.04 0.13 -0.04 3.26 3.35 1a6zC1 HIS 150 HB3 0.03 -0.07 0.08 -0.04 3.20 3.20 1a6zC1 HIS 150 HD2 0.02 0.02 -0.05 -0.04 6.97 6.92 1a6zC1 HIS 150 HE1 0.01 -0.00 -0.01 -0.04 7.75 7.70 1a6zC1 LYS 151 H 0.11 0.24 0.10 -0.55 8.42 8.31 1a6zC1 LYS 151 HA 0.14 0.15 0.42 -0.75 4.32 4.28 1a6zC1 LYS 151 HB2 0.07 -0.02 0.12 -0.04 1.87 2.00 1a6zC1 LYS 151 HB3 0.07 -0.02 0.10 -0.04 1.79 1.89 1a6zC1 LYS 151 HG2 0.08 0.11 0.10 -0.04 1.46 1.71 1a6zC1 LYS 151 HG3 0.06 0.03 0.09 -0.04 1.46 1.59 1a6zC1 LYS 151 HD2 0.04 -0.00 0.07 -0.04 1.69 1.75 1a6zC1 LYS 151 HD3 0.04 0.07 0.06 -0.04 1.68 1.81 1a6zC1 LYS 151 HE2 0.04 -0.01 0.04 -0.04 2.99 3.02 1a6zC1 LYS 151 HE3 0.04 -0.05 0.02 -0.04 2.99 2.95 1a6zC1 ILE 152 H 0.11 0.08 -0.48 -0.55 8.25 7.41 1a6zC1 ILE 152 HA 0.05 0.04 0.30 -0.75 4.18 3.82 1a6zC1 ILE 152 HB 0.04 0.02 0.06 -0.04 1.89 1.97 1a6zC1 ILE 152 HG12 0.00 0.03 -0.03 -0.04 1.49 1.46 1a6zC1 ILE 152 HG13 0.01 0.00 -0.21 -0.04 1.21 0.98 1a6zC1 ILE 152 HG23 0.05 0.01 -0.05 -0.04 0.93 0.91 1a6zC1 ILE 152 HD13 0.02 -0.01 0.05 -0.04 0.88 0.90 1a6zC1 ARG 153 H 0.10 0.42 -0.18 -0.55 8.46 8.25 1a6zC1 ARG 153 HA -0.02 0.01 0.38 -0.75 4.34 3.96 1a6zC1 ARG 153 HB2 -0.01 0.01 0.13 -0.04 1.90 1.99 1a6zC1 ARG 153 HB3 0.17 0.19 0.14 -0.04 1.80 2.26 1a6zC1 ARG 153 HG2 -0.12 -0.06 -0.20 -0.04 1.67 1.25 1a6zC1 ARG 153 HG3 -0.22 -0.04 0.02 -0.04 1.67 1.39 1a6zC1 ARG 153 HD2 -0.53 -0.00 -0.00 -0.04 3.22 2.64 1a6zC1 ARG 153 HD3 -0.49 0.12 0.03 -0.04 3.22 2.84 1a6zC1 ALA 154 H 0.21 0.27 -0.10 -0.55 8.40 8.24 1a6zC1 ALA 154 HA -0.21 -0.02 0.34 -0.75 4.34 3.70 1a6zC1 ALA 154 HB3 0.01 0.03 0.01 -0.04 1.41 1.42 1a6zC1 ARG 155 H 0.07 0.62 -0.12 -0.55 8.46 8.48 1a6zC1 ARG 155 HA 0.07 0.01 0.36 -0.75 4.34 4.03 1a6zC1 ARG 155 HB2 0.05 0.10 0.14 -0.04 1.90 2.15 1a6zC1 ARG 155 HB3 0.05 -0.04 -0.01 -0.04 1.80 1.75 1a6zC1 ARG 155 HG2 0.05 -0.01 0.01 -0.04 1.67 1.68 1a6zC1 ARG 155 HG3 0.05 0.00 -0.19 -0.04 1.67 1.49 1a6zC1 ARG 155 HD2 0.03 -0.03 -0.04 -0.04 3.22 3.14 1a6zC1 ARG 155 HD3 0.03 -0.01 -0.01 -0.04 3.22 3.19 1a6zC1 GLN 156 H 0.03 0.67 -0.08 -0.55 8.47 8.55 1a6zC1 GLN 156 HA 0.07 0.00 0.43 -0.75 4.36 4.10 1a6zC1 GLN 156 HB2 -0.00 0.07 0.11 -0.04 2.15 2.29 1a6zC1 GLN 156 HB3 0.04 -0.07 0.04 -0.04 2.02 1.99 1a6zC1 GLN 156 HG2 0.03 -0.07 0.05 -0.04 2.40 2.36 1a6zC1 GLN 156 HG3 0.01 0.25 0.04 -0.04 2.39 2.64 1a6zC1 GLN 156 HE21 -0.00 -0.01 -0.02 -0.04 6.97 6.89 1a6zC1 GLN 156 HE22 0.01 -0.01 -0.01 -0.04 7.69 7.64 1a6zC1 ASN 157 H -0.06 0.67 -0.09 -0.55 8.53 8.50 1a6zC1 ASN 157 HA 0.16 -0.03 0.39 -0.75 4.76 4.53 1a6zC1 ASN 157 HB2 -0.54 0.16 0.21 -0.04 2.88 2.68 1a6zC1 ASN 157 HB3 -0.93 -0.07 -0.05 -0.04 2.79 1.69 1a6zC1 ASN 157 HD21 -0.89 -0.03 -0.08 -0.04 7.03 5.99 1a6zC1 ASN 157 HD22 -0.82 -0.03 -0.10 -0.04 7.74 6.76 1a6zC1 ARG 158 H 0.19 0.82 -0.02 -0.55 8.46 8.89 1a6zC1 ARG 158 HA 0.43 -0.04 0.42 -0.75 4.34 4.39 1a6zC1 ARG 158 HB2 0.26 -0.01 0.12 -0.04 1.90 2.22 1a6zC1 ARG 158 HB3 0.15 0.13 0.12 -0.04 1.80 2.16 1a6zC1 ARG 158 HG2 0.09 -0.00 -0.26 -0.04 1.67 1.46 1a6zC1 ARG 158 HG3 0.10 -0.10 0.02 -0.04 1.67 1.65 1a6zC1 ARG 158 HD2 -0.00 -0.05 -0.09 -0.04 3.22 3.04 1a6zC1 ARG 158 HD3 -0.02 0.16 0.03 -0.04 3.22 3.35 1a6zC1 ALA 159 H 0.14 0.58 -0.24 -0.55 8.40 8.34 1a6zC1 ALA 159 HA 0.08 -0.01 0.39 -0.75 4.34 4.06 1a6zC1 ALA 159 HB3 0.09 0.04 0.14 -0.04 1.41 1.64 1a6zC1 TYR 160 H 0.32 0.58 -0.19 -0.55 8.29 8.45 1a6zC1 TYR 160 HA 0.12 -0.09 0.47 -0.75 4.56 4.31 1a6zC1 TYR 160 HB2 0.22 0.00 0.11 -0.04 3.06 3.35 1a6zC1 TYR 160 HB3 0.40 0.20 0.20 -0.04 2.98 3.74 1a6zC1 TYR 160 HD2 0.13 0.04 -0.10 -0.04 7.15 7.18 1a6zC1 TYR 160 HE2 0.08 0.01 -0.12 -0.04 6.85 6.78 1a6zC1 LEU 161 H 0.40 0.52 -0.06 -0.55 8.37 8.68 1a6zC1 LEU 161 HA 0.04 -0.02 0.32 -0.75 4.35 3.93 1a6zC1 LEU 161 HB2 0.27 0.10 0.13 -0.04 1.64 2.10 1a6zC1 LEU 161 HB3 0.16 -0.10 0.04 -0.04 1.64 1.71 1a6zC1 LEU 161 HG 0.70 0.18 0.04 -0.04 1.64 2.51 1a6zC1 LEU 161 HD13 0.55 -0.05 -0.21 -0.04 0.93 1.17 1a6zC1 LEU 161 HD23 0.24 0.01 0.07 -0.04 0.89 1.16 1a6zC1 GLU 162 H 0.08 0.54 -0.19 -0.55 8.60 8.48 1a6zC1 GLU 162 HA 0.02 0.13 0.77 -0.75 4.29 4.45 1a6zC1 GLU 162 HB2 0.05 0.07 0.04 -0.04 2.09 2.21 1a6zC1 GLU 162 HB3 0.02 -0.02 0.05 -0.04 1.99 2.00 1a6zC1 GLU 162 HG2 0.03 0.01 -0.04 -0.04 2.34 2.31 1a6zC1 GLU 162 HG3 0.07 -0.07 -0.12 -0.04 2.34 2.17 1a6zC1 ARG 163 H -0.03 0.37 -0.12 -0.55 8.46 8.12 1a6zC1 ARG 163 HA -0.02 0.19 0.99 -0.75 4.34 4.74 1a6zC1 ARG 163 HB2 0.01 -0.00 -0.01 -0.04 1.90 1.86 1a6zC1 ARG 163 HB3 0.01 0.22 0.24 -0.04 1.80 2.22 1a6zC1 ARG 163 HG2 -0.01 -0.00 -0.21 -0.04 1.67 1.40 1a6zC1 ARG 163 HG3 -0.00 -0.01 -0.04 -0.04 1.67 1.57 1a6zC1 ARG 163 HD2 0.01 -0.01 -0.02 -0.04 3.22 3.15 1a6zC1 ARG 163 HD3 0.02 0.01 0.01 -0.04 3.22 3.21 1a6zC1 ASP 164 H -0.08 0.28 0.23 -0.55 8.40 8.28 1a6zC1 ASP 164 HA -0.06 0.01 0.37 -0.75 4.63 4.20 1a6zC1 ASP 164 HB2 -0.34 0.03 0.26 -0.04 2.71 2.62 1a6zC1 ASP 164 HB3 -0.04 -0.03 0.02 -0.04 2.70 2.62 1a6zC1 CYS 165 H -0.62 0.79 -0.00 -0.55 8.50 8.12 1a6zC1 CYS 165 HA -0.12 -0.03 0.34 -0.75 4.58 4.01 1a6zC1 CYS 165 HB2 -0.68 -0.04 -0.04 -0.04 2.97 2.18 1a6zC1 CYS 165 HB3 -0.19 0.24 0.03 -0.04 2.97 3.01 1a6zC1 PRO 166 HA 0.01 -0.01 0.40 -0.51 4.44 4.33 1a6zC1 PRO 166 HB2 -0.01 0.10 -0.04 -0.04 2.28 2.29 1a6zC1 PRO 166 HB3 0.01 -0.02 0.02 -0.04 2.02 1.98 1a6zC1 PRO 166 HG2 -0.01 0.31 -0.19 -0.04 2.03 2.09 1a6zC1 PRO 166 HG3 -0.01 -0.02 -0.04 -0.04 2.03 1.92 1a6zC1 PRO 166 HD2 -0.09 0.19 -0.71 -0.04 3.68 3.03 1a6zC1 PRO 166 HD3 -0.11 0.22 -0.22 -0.04 3.65 3.50 1a6zC1 ALA 167 H -0.03 0.59 -0.27 -0.55 8.40 8.15 1a6zC1 ALA 167 HA -0.00 0.01 0.44 -0.75 4.34 4.03 1a6zC1 ALA 167 HB3 -0.01 0.04 0.07 -0.04 1.41 1.47 1a6zC1 GLN 168 H 0.01 0.52 -0.17 -0.55 8.47 8.29 1a6zC1 GLN 168 HA 0.05 0.00 0.47 -0.75 4.36 4.13 1a6zC1 GLN 168 HB2 0.10 0.06 0.09 -0.04 2.15 2.35 1a6zC1 GLN 168 HB3 0.15 0.10 0.07 -0.04 2.02 2.29 1a6zC1 GLN 168 HG2 0.14 -0.02 -0.03 -0.04 2.40 2.44 1a6zC1 GLN 168 HG3 0.12 -0.04 0.01 -0.04 2.39 2.43 1a6zC1 GLN 168 HE21 0.53 -0.04 -0.09 -0.04 6.97 7.33 1a6zC1 GLN 168 HE22 0.34 0.08 -0.06 -0.04 7.69 8.01 1a6zC1 LEU 169 H 0.04 0.41 -0.28 -0.55 8.37 7.99 1a6zC1 LEU 169 HA 0.04 0.02 0.41 -0.75 4.35 4.07 1a6zC1 LEU 169 HB2 0.06 -0.01 0.03 -0.04 1.64 1.68 1a6zC1 LEU 169 HB3 0.03 0.18 0.18 -0.04 1.64 1.98 1a6zC1 LEU 169 HG 0.01 0.02 -0.31 -0.04 1.64 1.32 1a6zC1 LEU 169 HD13 0.08 -0.03 -0.13 -0.04 0.93 0.80 1a6zC1 LEU 169 HD23 0.09 -0.02 -0.21 -0.04 0.89 0.71 1a6zC1 GLN 170 H 0.00 0.67 -0.00 -0.55 8.47 8.59 1a6zC1 GLN 170 HA -0.05 0.02 0.36 -0.75 4.36 3.94 1a6zC1 GLN 170 HB2 -0.01 0.10 0.17 -0.04 2.15 2.37 1a6zC1 GLN 170 HB3 -0.02 -0.03 0.01 -0.04 2.02 1.93 1a6zC1 GLN 170 HG2 -0.01 0.27 0.12 -0.04 2.40 2.74 1a6zC1 GLN 170 HG3 -0.01 -0.03 0.00 -0.04 2.39 2.31 1a6zC1 GLN 170 HE21 -0.03 0.01 -0.02 -0.04 6.97 6.90 1a6zC1 GLN 170 HE22 -0.01 0.01 -0.02 -0.04 7.69 7.63 1a6zC1 GLN 171 H 0.01 0.53 -0.20 -0.55 8.47 8.26 1a6zC1 GLN 171 HA 0.00 0.00 0.37 -0.75 4.36 3.99 1a6zC1 GLN 171 HB2 0.03 0.11 0.14 -0.04 2.15 2.39 1a6zC1 GLN 171 HB3 0.03 -0.06 0.01 -0.04 2.02 1.96 1a6zC1 GLN 171 HG2 0.02 -0.06 0.05 -0.04 2.40 2.37 1a6zC1 GLN 171 HG3 0.01 0.00 0.06 -0.04 2.39 2.42 1a6zC1 GLN 171 HE21 0.02 -0.05 -0.06 -0.04 6.97 6.83 1a6zC1 GLN 171 HE22 0.01 -0.01 -0.01 -0.04 7.69 7.64 1a6zC1 LEU 172 H 0.00 0.40 -0.48 -0.55 8.37 7.74 1a6zC1 LEU 172 HA 0.05 0.04 0.56 -0.75 4.35 4.24 1a6zC1 LEU 172 HB2 -0.03 0.15 0.23 -0.04 1.64 1.95 1a6zC1 LEU 172 HB3 -0.04 -0.06 -0.04 -0.04 1.64 1.46 1a6zC1 LEU 172 HG -0.04 0.07 0.01 -0.04 1.64 1.64 1a6zC1 LEU 172 HD13 -0.41 -0.03 -0.08 -0.04 0.93 0.37 1a6zC1 LEU 172 HD23 -0.14 -0.02 -0.04 -0.04 0.89 0.65 1a6zC1 LEU 173 H -0.04 0.73 0.05 -0.55 8.37 8.57 1a6zC1 LEU 173 HA -0.12 -0.02 0.35 -0.75 4.35 3.81 1a6zC1 LEU 173 HB2 -0.11 0.14 0.14 -0.04 1.64 1.77 1a6zC1 LEU 173 HB3 -0.19 -0.05 0.05 -0.04 1.64 1.41 1a6zC1 LEU 173 HG -0.06 0.13 -0.06 -0.04 1.64 1.61 1a6zC1 LEU 173 HD13 -0.39 -0.02 -0.08 -0.04 0.93 0.40 1a6zC1 LEU 173 HD23 -0.00 -0.02 -0.03 -0.04 0.89 0.79 1a6zC1 GLU 174 H -0.04 0.21 -0.87 -0.55 8.60 7.36 1a6zC1 GLU 174 HA -0.07 0.05 0.51 -0.75 4.29 4.03 1a6zC1 GLU 174 HB2 -0.02 0.07 0.11 -0.04 2.09 2.21 1a6zC1 GLU 174 HB3 -0.00 0.12 0.25 -0.04 1.99 2.31 1a6zC1 GLU 174 HG2 -0.00 -0.04 0.03 -0.04 2.34 2.28 1a6zC1 GLU 174 HG3 -0.02 -0.01 -0.08 -0.04 2.34 2.19 1a6zC1 LEU 175 H 0.02 0.00 0.13 -0.55 8.37 7.97 1a6zC1 LEU 175 HA 0.01 0.02 0.39 -0.75 4.35 4.01 1a6zC1 LEU 175 HB2 0.29 0.17 0.19 -0.04 1.64 2.25 1a6zC1 LEU 175 HB3 0.10 -0.08 0.21 -0.04 1.64 1.83 1a6zC1 LEU 175 HG 0.15 -0.03 0.14 -0.04 1.64 1.86 1a6zC1 LEU 175 HD13 0.05 -0.03 0.20 -0.04 0.93 1.12 1a6zC1 LEU 175 HD23 0.20 -0.01 0.08 -0.04 0.89 1.12 1a6zC1 GLY 176 H -0.21 0.01 -1.51 -0.55 8.43 6.18 1a6zC1 GLY 176 HA2 -1.79 0.05 0.70 -0.51 4.01 2.46 1a6zC1 GLY 176 HA3 -0.81 0.03 0.20 -0.51 4.01 2.92 1a6zC1 ARG 177 H -0.23 0.52 0.09 -0.55 8.46 8.29 1a6zC1 ARG 177 HA -0.17 -0.14 0.45 -0.75 4.34 3.72 1a6zC1 GLY 178 H -0.11 0.05 0.15 -0.55 8.43 7.97 1a6zC1 GLY 178 HA2 -0.05 0.01 0.36 -0.51 4.01 3.82 1a6zC1 GLY 178 HA3 -0.06 0.22 0.77 -0.51 4.01 4.43 1a6zC1 VAL 179 H -0.27 0.52 -0.14 -0.55 8.24 7.80 1a6zC1 VAL 179 HA -0.02 0.23 1.01 -0.75 4.13 4.59 1a6zC1 VAL 179 HB -0.24 0.01 0.08 -0.04 2.12 1.94 1a6zC1 VAL 179 HG13 0.21 -0.01 0.04 -0.04 0.97 1.18 1a6zC1 VAL 179 HG23 0.03 0.04 -0.13 -0.04 0.95 0.84 1a6zC1 LEU 180 H -0.61 0.53 0.20 -0.55 8.37 7.95 1a6zC1 LEU 180 HA -0.16 0.14 0.45 -0.75 4.35 4.03 1a6zC1 LEU 180 HB2 -1.01 0.02 0.09 -0.04 1.64 0.70 1a6zC1 LEU 180 HB3 -0.31 -0.11 -0.01 -0.04 1.64 1.16 1a6zC1 LEU 180 HG 0.01 0.00 -0.17 -0.04 1.64 1.44 1a6zC1 LEU 180 HD13 0.22 0.04 0.04 -0.04 0.93 1.19 1a6zC1 LEU 180 HD23 -0.07 -0.02 -0.10 -0.04 0.89 0.66 1a6zC1 ASP 181 H -0.11 -0.03 -0.08 -0.55 8.40 7.63 1a6zC1 ASP 181 HA 0.04 0.13 0.38 -0.75 4.63 4.43 1a6zC1 ASP 181 HB2 0.00 0.05 0.05 -0.04 2.71 2.77 1a6zC1 ASP 181 HB3 0.00 0.01 0.06 -0.04 2.70 2.74 1a6zC1 GLN 182 H 0.02 0.01 -1.07 -0.55 8.47 6.89 1a6zC1 GLN 182 HA 0.06 -0.03 0.36 -0.75 4.36 3.99 1a6zC1 GLN 182 HB2 0.02 -0.08 -0.08 -0.04 2.15 1.97 1a6zC1 GLN 182 HB3 0.09 0.02 -0.02 -0.04 2.02 2.06 1a6zC1 GLN 182 HG2 0.02 0.19 0.13 -0.04 2.40 2.70 1a6zC1 GLN 182 HG3 0.05 -0.03 -0.03 -0.04 2.39 2.33 1a6zC1 GLN 182 HE21 0.03 -0.05 0.03 -0.04 6.97 6.93 1a6zC1 GLN 182 HE22 0.04 0.06 0.02 -0.04 7.69 7.78 1a6zC1 GLN 183 H 0.10 0.11 0.21 -0.55 8.47 8.34 1a6zC1 GLN 183 HA 0.30 0.30 1.01 -0.75 4.36 5.21 1a6zC1 GLN 183 HB2 0.17 -0.10 -0.07 -0.04 2.15 2.11 1a6zC1 GLN 183 HB3 0.10 0.02 0.12 -0.04 2.02 2.22 1a6zC1 GLN 183 HG2 0.06 0.21 0.08 -0.04 2.40 2.71 1a6zC1 GLN 183 HG3 0.06 -0.05 0.12 -0.04 2.39 2.48 1a6zC1 GLN 183 HE21 -0.02 -0.00 -0.11 -0.04 6.97 6.79 1a6zC1 GLN 183 HE22 0.02 -0.01 -0.07 -0.04 7.69 7.59 1a6zC1 VAL 184 H 0.29 0.44 0.26 -0.55 8.24 8.68 1a6zC1 VAL 184 HA 0.10 0.17 0.98 -0.75 4.13 4.63 1a6zC1 VAL 184 HB 0.09 -0.05 0.05 -0.04 2.12 2.16 1a6zC1 VAL 184 HG13 0.18 -0.02 0.00 -0.04 0.97 1.09 1a6zC1 VAL 184 HG23 0.08 -0.02 -0.03 -0.04 0.95 0.94 1a6zC1 PRO 185 HA -0.11 0.00 0.41 -0.51 4.44 4.23 1a6zC1 PRO 185 HB2 0.00 0.08 -0.10 -0.04 2.28 2.23 1a6zC1 PRO 185 HB3 0.06 -0.08 -0.31 -0.04 2.02 1.64 1a6zC1 PRO 185 HG2 0.03 -0.01 0.01 -0.04 2.03 2.01 1a6zC1 PRO 185 HG3 0.04 0.10 0.03 -0.04 2.03 2.16 1a6zC1 PRO 185 HD2 0.06 0.05 0.26 -0.04 3.68 4.02 1a6zC1 PRO 185 HD3 0.08 0.25 0.18 -0.04 3.65 4.13 1a6zC1 PRO 186 HA 0.06 0.44 0.56 -0.51 4.44 5.00 1a6zC1 PRO 186 HB2 -0.07 -0.09 -0.13 -0.04 2.28 1.94 1a6zC1 PRO 186 HB3 -0.22 0.03 -0.11 -0.04 2.02 1.68 1a6zC1 PRO 186 HG2 -0.14 -0.00 -0.08 -0.04 2.03 1.76 1a6zC1 PRO 186 HG3 -0.39 0.02 -0.09 -0.04 2.03 1.53 1a6zC1 PRO 186 HD2 -0.11 0.06 0.10 -0.04 3.68 3.68 1a6zC1 PRO 186 HD3 -0.51 0.12 0.10 -0.04 3.65 3.32 1a6zC1 LEU 187 H 0.05 0.42 0.27 -0.55 8.37 8.57 1a6zC1 LEU 187 HA 0.01 0.11 0.63 -0.75 4.35 4.34 1a6zC1 LEU 187 HB2 0.04 0.05 0.14 -0.04 1.64 1.84 1a6zC1 LEU 187 HB3 0.03 -0.05 -0.03 -0.04 1.64 1.56 1a6zC1 LEU 187 HG 0.02 0.07 -0.01 -0.04 1.64 1.68 1a6zC1 LEU 187 HD13 0.02 -0.01 -0.03 -0.04 0.93 0.87 1a6zC1 LEU 187 HD23 0.02 -0.01 -0.00 -0.04 0.89 0.86 1a6zC1 VAL 188 H 0.00 0.19 0.13 -0.55 8.24 8.02 1a6zC1 VAL 188 HA 0.01 0.45 1.20 -0.75 4.13 5.03 1a6zC1 VAL 188 HB -0.02 -0.03 0.05 -0.04 2.12 2.08 1a6zC1 VAL 188 HG13 -0.04 0.00 -0.22 -0.04 0.97 0.67 1a6zC1 VAL 188 HG23 -0.05 0.03 -0.19 -0.04 0.95 0.70 1a6zC1 LYS 189 H 0.04 0.58 0.35 -0.55 8.42 8.83 1a6zC1 LYS 189 HA 0.04 0.17 0.90 -0.75 4.32 4.67 1a6zC1 LYS 189 HB2 0.05 -0.03 0.04 -0.04 1.87 1.88 1a6zC1 LYS 189 HB3 0.04 -0.01 -0.02 -0.04 1.79 1.76 1a6zC1 LYS 189 HG2 0.03 0.18 -0.32 -0.04 1.46 1.31 1a6zC1 LYS 189 HG3 0.03 -0.01 -0.33 -0.04 1.46 1.11 1a6zC1 LYS 189 HD2 0.02 -0.03 -0.08 -0.04 1.69 1.56 1a6zC1 LYS 189 HD3 0.02 0.00 -0.04 -0.04 1.68 1.62 1a6zC1 LYS 189 HE2 0.02 -0.02 -0.08 -0.04 2.99 2.87 1a6zC1 LYS 189 HE3 0.01 -0.01 -0.04 -0.04 2.99 2.91 1a6zC1 VAL 190 H 0.09 0.24 0.12 -0.55 8.24 8.13 1a6zC1 VAL 190 HA 0.17 0.39 1.23 -0.75 4.13 5.16 1a6zC1 VAL 190 HB 0.20 0.16 0.09 -0.04 2.12 2.53 1a6zC1 VAL 190 HG13 0.44 -0.03 -0.21 -0.04 0.97 1.13 1a6zC1 VAL 190 HG23 0.14 -0.01 -0.26 -0.04 0.95 0.78 1a6zC1 THR 191 H 0.13 0.41 0.23 -0.55 8.28 8.50 1a6zC1 THR 191 HA 0.04 0.14 0.79 -0.75 4.39 4.60 1a6zC1 THR 191 HB -0.07 -0.02 0.15 -0.04 4.32 4.33 1a6zC1 THR 191 HG23 0.01 0.01 -0.09 -0.04 1.22 1.11 1a6zC1 HIS 192 H -0.33 0.24 0.24 -0.55 8.41 8.01 1a6zC1 HIS 192 HA 0.14 0.36 0.86 -0.75 4.63 5.23 1a6zC1 HIS 192 HB2 0.25 -0.06 -0.07 -0.04 3.26 3.35 1a6zC1 HIS 192 HB3 0.42 0.07 -0.19 -0.04 3.20 3.46 1a6zC1 HIS 192 HD2 0.21 -0.07 -0.20 -0.04 6.97 6.86 1a6zC1 HIS 192 HE1 -0.18 0.04 0.02 -0.04 7.75 7.59 1a6zC1 HIS 193 H 0.21 0.49 0.22 -0.55 8.41 8.78 1a6zC1 HIS 193 HA 0.06 0.14 0.87 -0.75 4.63 4.94 1a6zC1 HIS 193 HB2 -0.01 0.04 -0.05 -0.04 3.26 3.19 1a6zC1 HIS 193 HB3 -0.00 -0.05 0.20 -0.04 3.20 3.31 1a6zC1 HIS 193 HD2 -0.02 -0.04 -0.09 -0.04 6.97 6.78 1a6zC1 HIS 193 HE1 -0.00 -0.01 -0.00 -0.04 7.75 7.69 1a6zC1 VAL 194 H -0.06 0.19 0.13 -0.55 8.24 7.95 1a6zC1 VAL 194 HA -0.08 0.17 1.06 -0.75 4.13 4.52 1a6zC1 VAL 194 HB 0.03 0.01 0.08 -0.04 2.12 2.19 1a6zC1 VAL 194 HG13 -0.03 0.00 -0.09 -0.04 0.97 0.82 1a6zC1 VAL 194 HG23 0.17 -0.01 -0.10 -0.04 0.95 0.98 1a6zC1 THR 195 H -0.09 0.47 0.31 -0.55 8.28 8.42 1a6zC1 THR 195 HA -0.09 0.15 0.71 -0.75 4.39 4.41 1a6zC1 THR 195 HB -0.04 -0.03 0.19 -0.04 4.32 4.39 1a6zC1 THR 195 HG23 -0.11 0.08 -0.20 -0.04 1.22 0.94 1a6zC1 SER 196 H -0.03 0.15 0.17 -0.55 8.46 8.20 1a6zC1 SER 196 HA -0.03 0.11 0.40 -0.75 4.49 4.21 1a6zC1 SER 196 HB2 -0.02 0.05 -0.02 -0.04 3.95 3.92 1a6zC1 SER 196 HB3 -0.02 0.03 0.11 -0.04 3.93 4.02 1a6zC1 SER 197 H -0.03 -0.02 -0.14 -0.55 8.46 7.72 1a6zC1 SER 197 HA -0.03 0.22 0.81 -0.75 4.49 4.72 1a6zC1 SER 197 HB2 -0.03 0.04 -0.04 -0.04 3.95 3.89 1a6zC1 SER 197 HB3 -0.02 0.02 0.06 -0.04 3.93 3.95 1a6zC1 VAL 198 H -0.05 0.09 -0.05 -0.55 8.24 7.68 1a6zC1 VAL 198 HA -0.09 0.21 0.73 -0.75 4.13 4.23 1a6zC1 VAL 198 HB -0.05 0.07 -0.35 -0.04 2.12 1.74 1a6zC1 VAL 198 HG13 -0.03 -0.04 -0.17 -0.04 0.97 0.69 1a6zC1 VAL 198 HG23 -0.10 0.03 -0.15 -0.04 0.95 0.69 1a6zC1 THR 199 H -0.15 0.83 0.31 -0.55 8.28 8.72 1a6zC1 THR 199 HA -0.08 0.21 1.11 -0.75 4.39 4.87 1a6zC1 THR 199 HB -0.27 0.06 0.01 -0.04 4.32 4.07 1a6zC1 THR 199 HG23 -0.21 -0.02 -0.27 -0.04 1.22 0.68 1a6zC1 THR 200 H 0.01 0.64 0.30 -0.55 8.28 8.68 1a6zC1 THR 200 HA -0.11 0.23 1.00 -0.75 4.39 4.75 1a6zC1 THR 200 HB 0.08 -0.06 0.18 -0.04 4.32 4.48 1a6zC1 THR 200 HG23 -0.02 0.01 -0.19 -0.04 1.22 0.97 1a6zC1 LEU 201 H -0.24 0.81 0.37 -0.55 8.37 8.77 1a6zC1 LEU 201 HA 0.11 0.17 0.84 -0.75 4.35 4.71 1a6zC1 LEU 201 HB2 -0.73 -0.01 0.10 -0.04 1.64 0.96 1a6zC1 LEU 201 HB3 -0.05 0.03 -0.07 -0.04 1.64 1.51 1a6zC1 LEU 201 HG -0.40 0.01 -0.09 -0.04 1.64 1.12 1a6zC1 LEU 201 HD13 -0.42 0.00 -0.09 -0.04 0.93 0.38 1a6zC1 LEU 201 HD23 -0.02 -0.02 -0.12 -0.04 0.89 0.69 1a6zC1 ARG 202 H 0.25 0.69 0.25 -0.55 8.46 9.09 1a6zC1 ARG 202 HA 0.29 0.30 0.98 -0.75 4.34 5.16 1a6zC1 ARG 202 HB2 0.03 -0.02 -0.25 -0.04 1.90 1.62 1a6zC1 ARG 202 HB3 0.06 -0.11 -0.00 -0.04 1.80 1.71 1a6zC1 ARG 202 HG2 -0.00 -0.02 -0.23 -0.04 1.67 1.37 1a6zC1 ARG 202 HG3 -0.06 0.09 -0.06 -0.04 1.67 1.60 1a6zC1 ARG 202 HD2 -0.16 -0.03 -0.14 -0.04 3.22 2.84 1a6zC1 ARG 202 HD3 -0.23 -0.03 -0.12 -0.04 3.22 2.79 1a6zC1 CYS 203 H 0.28 0.60 0.27 -0.55 8.50 9.11 1a6zC1 CYS 203 HA 0.09 0.32 1.16 -0.75 4.58 5.40 1a6zC1 CYS 203 HB2 -0.45 -0.01 -0.12 -0.04 2.97 2.35 1a6zC1 CYS 203 HB3 -0.48 -0.06 0.06 -0.04 2.97 2.46 1a6zC1 ARG 204 H 0.07 0.72 0.38 -0.55 8.46 9.08 1a6zC1 ARG 204 HA 0.20 0.38 1.28 -0.75 4.34 5.45 1a6zC1 ARG 204 HB2 0.11 -0.05 0.11 -0.04 1.90 2.03 1a6zC1 ARG 204 HB3 0.19 0.03 -0.00 -0.04 1.80 1.97 1a6zC1 ARG 204 HG2 0.30 0.05 -0.13 -0.04 1.67 1.85 1a6zC1 ARG 204 HG3 0.12 -0.08 -0.31 -0.04 1.67 1.36 1a6zC1 ARG 204 HD2 -0.00 -0.03 -0.11 -0.04 3.22 3.03 1a6zC1 ARG 204 HD3 0.07 -0.02 -0.08 -0.04 3.22 3.15 1a6zC1 ALA 205 H 0.13 0.71 0.39 -0.55 8.40 9.09 1a6zC1 ALA 205 HA 0.01 0.21 0.77 -0.75 4.34 4.58 1a6zC1 ALA 205 HB3 -0.10 -0.02 0.00 -0.04 1.41 1.25 1a6zC1 LEU 206 H 0.09 0.60 0.27 -0.55 8.37 8.78 1a6zC1 LEU 206 HA 0.17 0.22 1.31 -0.75 4.35 5.30 1a6zC1 LEU 206 HB2 0.07 -0.00 0.03 -0.04 1.64 1.70 1a6zC1 LEU 206 HB3 0.08 -0.05 0.08 -0.04 1.64 1.71 1a6zC1 LEU 206 HG 0.10 0.03 -0.31 -0.04 1.64 1.42 1a6zC1 LEU 206 HD13 0.05 -0.01 -0.08 -0.04 0.93 0.85 1a6zC1 LEU 206 HD23 0.12 0.00 -0.13 -0.04 0.89 0.85 1a6zC1 ASN 207 H 0.06 0.08 0.16 -0.55 8.53 8.28 1a6zC1 ASN 207 HA -0.01 -0.03 0.33 -0.75 4.76 4.29 1a6zC1 ASN 207 HB2 0.04 0.12 0.07 -0.04 2.88 3.07 1a6zC1 ASN 207 HB3 0.02 -0.00 0.13 -0.04 2.79 2.90 1a6zC1 ASN 207 HD21 0.03 -0.02 -0.07 -0.04 7.03 6.93 1a6zC1 ASN 207 HD22 0.04 0.08 -0.14 -0.04 7.74 7.67 1a6zC1 TYR 208 H -0.04 0.44 -0.05 -0.55 8.29 8.08 1a6zC1 TYR 208 HA 0.01 0.39 0.79 -0.75 4.56 4.99 1a6zC1 TYR 208 HB2 -0.37 0.05 0.00 -0.04 3.06 2.70 1a6zC1 TYR 208 HB3 -0.12 -0.08 -0.28 -0.04 2.98 2.46 1a6zC1 TYR 208 HD2 -0.06 0.08 -0.36 -0.04 7.15 6.77 1a6zC1 TYR 208 HE2 -0.00 0.01 -0.23 -0.04 6.85 6.59 1a6zC1 TYR 209 H 0.25 0.53 0.22 -0.55 8.29 8.74 1a6zC1 TYR 209 HA 0.25 -0.07 0.26 -0.75 4.56 4.24 1a6zC1 TYR 209 HB2 0.13 0.15 0.12 -0.04 3.06 3.41 1a6zC1 TYR 209 HB3 0.12 -0.06 -0.07 -0.04 2.98 2.93 1a6zC1 TYR 209 HD2 0.23 0.01 0.01 -0.04 7.15 7.36 1a6zC1 TYR 209 HE2 0.17 0.11 0.05 -0.04 6.85 7.13 1a6zC1 PRO 210 HA -1.14 0.13 0.35 -0.51 4.44 3.27 1a6zC1 PRO 210 HB2 -0.26 -0.14 0.06 -0.04 2.28 1.91 1a6zC1 PRO 210 HB3 -0.57 0.13 0.13 -0.04 2.02 1.67 1a6zC1 PRO 210 HG2 -0.20 0.02 0.02 -0.04 2.03 1.83 1a6zC1 PRO 210 HG3 -0.21 0.05 0.07 -0.04 2.03 1.90 1a6zC1 PRO 210 HD2 0.03 0.06 0.42 -0.04 3.68 4.16 1a6zC1 PRO 210 HD3 -0.20 0.22 0.14 -0.04 3.65 3.77 1a6zC1 GLN 211 H -0.30 0.14 0.09 -0.55 8.47 7.84 1a6zC1 GLN 211 HA -0.15 0.14 0.29 -0.75 4.36 3.88 1a6zC1 GLN 211 HB2 -0.42 -0.01 -0.14 -0.04 2.15 1.53 1a6zC1 GLN 211 HB3 -1.61 0.02 -0.02 -0.04 2.02 0.37 1a6zC1 GLN 211 HG2 -0.80 0.07 0.04 -0.04 2.40 1.68 1a6zC1 GLN 211 HG3 -0.31 -0.07 0.12 -0.04 2.39 2.09 1a6zC1 GLN 211 HE21 -0.05 -0.05 -0.02 -0.04 6.97 6.82 1a6zC1 GLN 211 HE22 -0.02 0.10 0.03 -0.04 7.69 7.76 1a6zC1 ASN 212 H -0.09 0.02 -0.14 -0.55 8.53 7.77 1a6zC1 ASN 212 HA -0.03 0.01 0.45 -0.75 4.76 4.44 1a6zC1 ASN 212 HB2 -0.10 -0.05 0.08 -0.04 2.88 2.78 1a6zC1 ASN 212 HB3 -0.09 0.04 -0.06 -0.04 2.79 2.63 1a6zC1 ASN 212 HD21 -0.07 -0.01 -0.02 -0.04 7.03 6.89 1a6zC1 ASN 212 HD22 -0.08 -0.02 -0.01 -0.04 7.74 7.58 1a6zC1 ILE 213 H -0.01 0.20 0.27 -0.55 8.25 8.15 1a6zC1 ILE 213 HA -0.01 0.17 0.74 -0.75 4.18 4.33 1a6zC1 ILE 213 HB -0.23 0.13 -0.31 -0.04 1.89 1.44 1a6zC1 ILE 213 HG12 -0.18 -0.05 -0.05 -0.04 1.49 1.17 1a6zC1 ILE 213 HG13 -0.14 0.10 0.08 -0.04 1.21 1.20 1a6zC1 ILE 213 HG23 -0.07 -0.02 -0.18 -0.04 0.93 0.62 1a6zC1 ILE 213 HD13 -0.81 -0.02 -0.15 -0.04 0.88 -0.14 1a6zC1 THR 214 H -0.07 0.66 0.32 -0.55 8.28 8.64 1a6zC1 THR 214 HA -0.04 0.14 1.00 -0.75 4.39 4.75 1a6zC1 THR 214 HB -0.04 0.04 0.09 -0.04 4.32 4.37 1a6zC1 THR 214 HG23 -0.03 -0.02 -0.21 -0.04 1.22 0.91 1a6zC1 MET 215 H -0.04 0.24 0.17 -0.55 8.47 8.30 1a6zC1 MET 215 HA -0.16 0.35 1.12 -0.75 4.52 5.07 1a6zC1 MET 215 HB2 -0.11 -0.05 0.01 -0.04 2.15 1.96 1a6zC1 MET 215 HB3 -0.25 0.02 -0.11 -0.04 2.03 1.64 1a6zC1 MET 215 HG2 -0.15 0.09 -0.20 -0.04 2.63 2.32 1a6zC1 MET 215 HG3 -0.11 -0.06 -0.40 -0.04 2.56 1.95 1a6zC1 MET 215 HE3 -0.03 -0.02 -0.19 -0.04 2.10 1.81 1a6zC1 LYS 216 H -0.27 0.66 0.34 -0.55 8.42 8.59 1a6zC1 LYS 216 HA -0.50 0.12 0.68 -0.75 4.32 3.87 1a6zC1 LYS 216 HB2 0.25 0.02 0.13 -0.04 1.87 2.23 1a6zC1 LYS 216 HB3 0.10 0.03 -0.22 -0.04 1.79 1.67 1a6zC1 LYS 216 HG2 -0.03 0.02 -0.13 -0.04 1.46 1.28 1a6zC1 LYS 216 HG3 -0.01 -0.00 -0.28 -0.04 1.46 1.12 1a6zC1 LYS 216 HD2 0.07 -0.01 -0.11 -0.04 1.69 1.59 1a6zC1 LYS 216 HD3 0.13 0.01 -0.05 -0.04 1.68 1.73 1a6zC1 LYS 216 HE2 0.01 -0.01 -0.17 -0.04 2.99 2.79 1a6zC1 LYS 216 HE3 0.02 -0.00 -0.11 -0.04 2.99 2.86 1a6zC1 TRP 217 H -0.56 0.17 0.15 -0.55 7.97 7.17 1a6zC1 TRP 217 HA -0.10 0.25 0.90 -0.75 4.62 4.91 1a6zC1 TRP 217 HB2 -0.15 -0.02 0.03 -0.04 3.23 3.05 1a6zC1 TRP 217 HB3 0.05 0.03 -0.08 -0.04 3.23 3.20 1a6zC1 TRP 217 HD1 -1.21 0.04 -0.08 -0.04 7.22 5.93 1a6zC1 TRP 217 HE1 -0.15 0.02 -0.48 -0.04 10.20 9.55 1a6zC1 TRP 217 HE3 0.04 0.18 -0.22 -0.04 7.59 7.55 1a6zC1 TRP 217 HZ2 -0.02 0.11 -0.45 -0.04 7.44 7.05 1a6zC1 TRP 217 HZ3 0.07 0.01 -0.38 -0.04 7.13 6.78 1a6zC1 TRP 217 HH2 0.04 -0.03 -0.45 -0.04 7.19 6.71 1a6zC1 LEU 218 H 0.35 0.67 0.31 -0.55 8.37 9.16 1a6zC1 LEU 218 HA 0.15 0.21 0.75 -0.75 4.35 4.70 1a6zC1 LEU 218 HB2 0.11 -0.05 -0.06 -0.04 1.64 1.60 1a6zC1 LEU 218 HB3 0.07 -0.07 -0.40 -0.04 1.64 1.20 1a6zC1 LEU 218 HG 0.05 -0.01 -0.42 -0.04 1.64 1.22 1a6zC1 LEU 218 HD13 0.04 0.02 -0.30 -0.04 0.93 0.65 1a6zC1 LEU 218 HD23 0.07 0.02 -0.44 -0.04 0.89 0.49 1a6zC1 LYS 219 H 0.06 0.73 0.12 -0.55 8.42 8.78 1a6zC1 LYS 219 HA -0.35 0.30 0.97 -0.75 4.32 4.48 1a6zC1 LYS 219 HB2 0.01 -0.05 -0.04 -0.04 1.87 1.74 1a6zC1 LYS 219 HB3 -0.04 0.03 0.11 -0.04 1.79 1.85 1a6zC1 LYS 219 HG2 -0.32 0.01 -0.11 -0.04 1.46 1.01 1a6zC1 LYS 219 HG3 -0.94 0.00 -0.03 -0.04 1.46 0.44 1a6zC1 LYS 219 HD2 0.05 -0.02 -0.02 -0.04 1.69 1.66 1a6zC1 LYS 219 HD3 -0.04 -0.00 -0.03 -0.04 1.68 1.56 1a6zC1 LYS 219 HE2 -0.13 -0.00 -0.03 -0.04 2.99 2.79 1a6zC1 LYS 219 HE3 0.04 -0.00 -0.02 -0.04 2.99 2.97 1a6zC1 ASP 220 H -0.19 0.86 0.32 -0.55 8.40 8.84 1a6zC1 ASP 220 HA -0.07 0.03 0.36 -0.75 4.63 4.20 1a6zC1 ASP 220 HB2 -0.06 0.23 0.06 -0.04 2.71 2.90 1a6zC1 ASP 220 HB3 -0.04 -0.03 0.23 -0.04 2.70 2.82 1a6zC1 LYS 221 H -0.01 0.16 -0.25 -0.55 8.42 7.77 1a6zC1 LYS 221 HA 0.03 -0.01 0.12 -0.75 4.32 3.70 1a6zC1 LYS 221 HB2 0.01 0.13 0.06 -0.04 1.87 2.02 1a6zC1 LYS 221 HB3 0.02 -0.03 0.06 -0.04 1.79 1.79 1a6zC1 LYS 221 HG2 0.01 -0.09 -0.34 -0.04 1.46 1.00 1a6zC1 LYS 221 HG3 0.00 0.07 -0.39 -0.04 1.46 1.11 1a6zC1 LYS 221 HD2 0.01 0.00 -0.06 -0.04 1.69 1.61 1a6zC1 LYS 221 HD3 0.02 0.00 -0.09 -0.04 1.68 1.58 1a6zC1 LYS 221 HE2 0.01 -0.01 -0.07 -0.04 2.99 2.88 1a6zC1 LYS 221 HE3 0.01 0.01 -0.10 -0.04 2.99 2.87 1a6zC1 GLN 222 H 0.00 0.33 -0.97 -0.55 8.47 7.29 1a6zC1 GLN 222 HA 0.03 0.20 0.97 -0.75 4.36 4.80 1a6zC1 GLN 222 HB2 0.01 0.10 0.04 -0.04 2.15 2.26 1a6zC1 GLN 222 HB3 0.02 -0.02 0.04 -0.04 2.02 2.02 1a6zC1 GLN 222 HG2 0.01 0.01 -0.16 -0.04 2.40 2.22 1a6zC1 GLN 222 HG3 0.00 0.23 -0.09 -0.04 2.39 2.49 1a6zC1 GLN 222 HE21 0.00 -0.06 -0.01 -0.04 6.97 6.86 1a6zC1 GLN 222 HE22 0.00 0.01 -0.02 -0.04 7.69 7.64 1a6zC1 PRO 223 HA 0.11 0.10 0.44 -0.51 4.44 4.58 1a6zC1 PRO 223 HB2 0.07 0.00 -0.10 -0.04 2.28 2.21 1a6zC1 PRO 223 HB3 0.07 0.03 0.05 -0.04 2.02 2.13 1a6zC1 PRO 223 HG2 0.04 -0.00 0.05 -0.04 2.03 2.07 1a6zC1 PRO 223 HG3 0.03 0.03 0.04 -0.04 2.03 2.10 1a6zC1 PRO 223 HD2 0.03 0.10 0.23 -0.04 3.68 3.99 1a6zC1 PRO 223 HD3 0.04 0.17 0.13 -0.04 3.65 3.95 1a6zC1 MET 224 H 0.22 0.33 0.24 -0.55 8.47 8.71 1a6zC1 MET 224 HA 0.13 0.11 0.80 -0.75 4.52 4.81 1a6zC1 MET 224 HB2 0.45 0.09 0.07 -0.04 2.15 2.72 1a6zC1 MET 224 HB3 0.30 0.03 -0.05 -0.04 2.03 2.26 1a6zC1 MET 224 HG2 0.17 0.01 -0.03 -0.04 2.63 2.74 1a6zC1 MET 224 HG3 0.20 -0.05 -0.18 -0.04 2.56 2.49 1a6zC1 MET 224 HE3 0.24 0.01 -0.06 -0.04 2.10 2.25 1a6zC1 ASP 225 H 0.07 0.14 0.10 -0.55 8.40 8.16 1a6zC1 ASP 225 HA 0.02 0.03 0.39 -0.75 4.63 4.31 1a6zC1 ASP 225 HB2 -0.02 -0.05 0.03 -0.04 2.71 2.64 1a6zC1 ASP 225 HB3 0.01 0.07 0.12 -0.04 2.70 2.86 1a6zC1 ALA 226 H -0.05 0.12 0.22 -0.55 8.40 8.15 1a6zC1 ALA 226 HA -0.41 0.14 0.44 -0.75 4.34 3.75 1a6zC1 ALA 226 HB3 -0.10 0.01 0.14 -0.04 1.41 1.42 1a6zC1 LYS 227 H -0.11 -0.01 -0.42 -0.55 8.42 7.32 1a6zC1 LYS 227 HA -0.14 0.16 0.42 -0.75 4.32 4.00 1a6zC1 LYS 227 HB2 -0.05 0.02 0.01 -0.04 1.87 1.81 1a6zC1 LYS 227 HB3 -0.05 0.02 0.11 -0.04 1.79 1.83 1a6zC1 LYS 227 HG2 -0.05 0.04 -0.00 -0.04 1.46 1.40 1a6zC1 LYS 227 HG3 -0.07 -0.15 0.02 -0.04 1.46 1.22 1a6zC1 LYS 227 HD2 -0.02 0.03 -0.00 -0.04 1.69 1.65 1a6zC1 LYS 227 HD3 -0.03 -0.00 0.00 -0.04 1.68 1.61 1a6zC1 LYS 227 HE2 -0.01 0.00 -0.01 -0.04 2.99 2.93 1a6zC1 LYS 227 HE3 -0.03 -0.09 -0.07 -0.04 2.99 2.75 1a6zC1 GLU 228 H -0.27 0.41 -0.63 -0.55 8.60 7.56 1a6zC1 GLU 228 HA -0.00 0.10 0.75 -0.75 4.29 4.38 1a6zC1 GLU 228 HB2 0.04 0.36 0.03 -0.04 2.09 2.49 1a6zC1 GLU 228 HB3 0.22 -0.02 -0.08 -0.04 1.99 2.06 1a6zC1 GLU 228 HG2 0.04 -0.06 -0.04 -0.04 2.34 2.23 1a6zC1 GLU 228 HG3 0.10 -0.05 0.01 -0.04 2.34 2.35 1a6zC1 PHE 229 H -0.51 0.41 0.03 -0.55 8.34 7.73 1a6zC1 PHE 229 HA 0.09 0.05 0.75 -0.75 4.62 4.75 1a6zC1 PHE 229 HB2 0.32 0.13 0.15 -0.04 3.15 3.70 1a6zC1 PHE 229 HB3 0.20 -0.02 -0.01 -0.04 3.06 3.19 1a6zC1 PHE 229 HD2 0.24 0.22 -0.14 -0.04 7.28 7.55 1a6zC1 PHE 229 HE2 0.14 0.05 0.07 -0.04 7.38 7.60 1a6zC1 PHE 229 HZ 0.08 -0.00 0.15 -0.04 7.32 7.50 1a6zC1 GLU 230 H 0.20 0.04 0.13 -0.55 8.60 8.42 1a6zC1 GLU 230 HA 0.07 0.02 0.42 -0.75 4.29 4.05 1a6zC1 GLU 230 HB2 0.16 0.18 0.02 -0.04 2.09 2.41 1a6zC1 GLU 230 HB3 0.10 -0.03 0.14 -0.04 1.99 2.15 1a6zC1 GLU 230 HG2 0.14 -0.01 0.05 -0.04 2.34 2.47 1a6zC1 GLU 230 HG3 0.12 -0.02 0.10 -0.04 2.34 2.50 1a6zC1 PRO 231 HA 0.21 0.08 0.54 -0.51 4.44 4.76 1a6zC1 PRO 231 HB2 0.05 0.06 0.13 -0.04 2.28 2.47 1a6zC1 PRO 231 HB3 0.04 -0.02 0.19 -0.04 2.02 2.19 1a6zC1 PRO 231 HG2 0.04 0.08 0.08 -0.04 2.03 2.19 1a6zC1 PRO 231 HG3 0.02 -0.02 0.11 -0.04 2.03 2.10 1a6zC1 PRO 231 HD2 0.06 0.02 0.25 -0.04 3.68 3.97 1a6zC1 PRO 231 HD3 0.02 0.11 0.23 -0.04 3.65 3.97 1a6zC1 LYS 232 H 0.09 0.03 0.19 -0.55 8.42 8.18 1a6zC1 LYS 232 HA 0.07 0.21 0.42 -0.75 4.32 4.27 1a6zC1 LYS 232 HB2 -0.05 -0.01 -0.04 -0.04 1.87 1.73 1a6zC1 LYS 232 HB3 -0.01 -0.02 0.02 -0.04 1.79 1.74 1a6zC1 LYS 232 HG2 0.02 0.00 0.14 -0.04 1.46 1.58 1a6zC1 LYS 232 HG3 0.02 -0.07 0.13 -0.04 1.46 1.50 1a6zC1 LYS 232 HD2 -0.03 -0.01 -0.14 -0.04 1.69 1.48 1a6zC1 LYS 232 HD3 -0.03 -0.03 -0.13 -0.04 1.68 1.45 1a6zC1 LYS 232 HE2 -0.02 -0.05 0.04 -0.04 2.99 2.92 1a6zC1 LYS 232 HE3 -0.02 0.23 0.16 -0.04 2.99 3.32 1a6zC1 ASP 233 H -0.23 0.25 0.35 -0.55 8.40 8.23 1a6zC1 ASP 233 HA -0.17 0.14 0.82 -0.75 4.63 4.66 1a6zC1 ASP 233 HB2 -0.46 0.08 0.11 -0.04 2.71 2.40 1a6zC1 ASP 233 HB3 -1.13 -0.06 0.03 -0.04 2.70 1.50 1a6zC1 VAL 234 H -0.15 0.21 0.13 -0.55 8.24 7.87 1a6zC1 VAL 234 HA -0.14 0.29 1.19 -0.75 4.13 4.72 1a6zC1 VAL 234 HB -0.07 -0.05 0.10 -0.04 2.12 2.06 1a6zC1 VAL 234 HG13 -0.04 0.00 -0.18 -0.04 0.97 0.72 1a6zC1 VAL 234 HG23 -0.00 -0.01 -0.16 -0.04 0.95 0.74 1a6zC1 LEU 235 H -0.10 0.77 0.41 -0.55 8.37 8.91 1a6zC1 LEU 235 HA -0.02 0.20 1.02 -0.75 4.35 4.80 1a6zC1 LEU 235 HB2 -0.13 -0.04 0.01 -0.04 1.64 1.45 1a6zC1 LEU 235 HB3 -0.04 0.08 0.07 -0.04 1.64 1.71 1a6zC1 LEU 235 HG -0.31 -0.10 -0.63 -0.04 1.64 0.56 1a6zC1 LEU 235 HD13 -0.47 -0.01 -0.12 -0.04 0.93 0.29 1a6zC1 LEU 235 HD23 -0.05 0.01 -0.01 -0.04 0.89 0.80 1a6zC1 PRO 236 HA -0.28 0.21 0.87 -0.51 4.44 4.73 1a6zC1 PRO 236 HB2 -0.16 0.10 0.00 -0.04 2.28 2.18 1a6zC1 PRO 236 HB3 -0.06 0.03 0.06 -0.04 2.02 2.01 1a6zC1 PRO 236 HG2 -0.02 -0.01 0.00 -0.04 2.03 1.96 1a6zC1 PRO 236 HG3 0.03 0.03 0.05 -0.04 2.03 2.10 1a6zC1 PRO 236 HD2 -0.00 0.06 0.23 -0.04 3.68 3.93 1a6zC1 PRO 236 HD3 0.04 0.17 0.23 -0.04 3.65 4.05 1a6zC1 ASN 237 H -0.31 0.63 0.36 -0.55 8.53 8.66 1a6zC1 ASN 237 HA -0.07 0.13 0.72 -0.75 4.76 4.79 1a6zC1 ASN 237 HB2 -0.15 0.06 0.02 -0.04 2.88 2.77 1a6zC1 ASN 237 HB3 -0.08 -0.10 0.06 -0.04 2.79 2.63 1a6zC1 ASN 237 HD21 -0.03 -0.04 -0.26 -0.04 7.03 6.66 1a6zC1 ASN 237 HD22 -0.11 0.01 -0.41 -0.04 7.74 7.19 1a6zC1 GLY 238 H -0.06 0.16 0.12 -0.55 8.43 8.10 1a6zC1 GLY 238 HA2 -0.08 0.11 0.38 -0.51 4.01 3.91 1a6zC1 GLY 238 HA3 -0.07 0.03 0.36 -0.51 4.01 3.82 1a6zC1 ASP 239 H -0.09 -0.01 -0.37 -0.55 8.40 7.37 1a6zC1 ASP 239 HA -0.08 0.18 0.49 -0.75 4.63 4.46 1a6zC1 ASP 239 HB2 -0.06 0.07 0.15 -0.04 2.71 2.83 1a6zC1 ASP 239 HB3 -0.06 -0.05 0.06 -0.04 2.70 2.61 1a6zC1 GLY 240 H -0.17 0.30 -0.37 -0.55 8.43 7.65 1a6zC1 GLY 240 HA2 -0.15 0.00 0.35 -0.51 4.01 3.70 1a6zC1 GLY 240 HA3 -0.13 0.17 0.68 -0.51 4.01 4.21 1a6zC1 THR 241 H -0.20 -0.10 -0.22 -0.55 8.28 7.21 1a6zC1 THR 241 HA -0.01 0.36 0.91 -0.75 4.39 4.90 1a6zC1 THR 241 HB -0.04 0.07 -0.10 -0.04 4.32 4.21 1a6zC1 THR 241 HG23 -0.03 0.03 -0.22 -0.04 1.22 0.96 1a6zC1 TYR 242 H -0.20 0.71 0.27 -0.55 8.29 8.52 1a6zC1 TYR 242 HA -0.20 0.14 1.07 -0.75 4.56 4.82 1a6zC1 TYR 242 HB2 -1.02 0.04 -0.11 -0.04 3.06 1.93 1a6zC1 TYR 242 HB3 -0.38 0.05 0.08 -0.04 2.98 2.69 1a6zC1 TYR 242 HD2 -0.07 0.10 -0.27 -0.04 7.15 6.87 1a6zC1 TYR 242 HE2 0.14 0.02 -0.07 -0.04 6.85 6.89 1a6zC1 GLN 243 H -0.02 0.72 0.40 -0.55 8.47 9.03 1a6zC1 GLN 243 HA 0.25 0.29 0.82 -0.75 4.36 4.97 1a6zC1 GLN 243 HB2 0.16 0.09 0.22 -0.04 2.15 2.58 1a6zC1 GLN 243 HB3 0.06 -0.16 -0.02 -0.04 2.02 1.86 1a6zC1 GLN 243 HG2 0.03 0.03 -0.09 -0.04 2.40 2.33 1a6zC1 GLN 243 HG3 0.04 -0.01 -0.21 -0.04 2.39 2.18 1a6zC1 GLN 243 HE21 0.12 -0.03 -0.06 -0.04 6.97 6.95 1a6zC1 GLN 243 HE22 0.06 -0.00 -0.12 -0.04 7.69 7.58 1a6zC1 GLY 244 H 0.23 0.51 0.46 -0.55 8.43 9.09 1a6zC1 GLY 244 HA2 -0.20 0.36 1.03 -0.51 4.01 4.70 1a6zC1 GLY 244 HA3 0.04 -0.01 0.42 -0.51 4.01 3.94 1a6zC1 TRP 245 H -0.30 0.34 0.41 -0.55 7.97 7.88 1a6zC1 TRP 245 HA -0.00 0.37 0.86 -0.75 4.62 5.09 1a6zC1 TRP 245 HB2 0.06 0.03 0.04 -0.04 3.23 3.32 1a6zC1 TRP 245 HB3 0.05 -0.01 -0.18 -0.04 3.23 3.05 1a6zC1 TRP 245 HD1 0.08 0.01 -0.59 -0.04 7.22 6.69 1a6zC1 TRP 245 HE1 0.06 -0.00 -0.09 -0.04 10.20 10.12 1a6zC1 TRP 245 HE3 0.05 0.01 -0.19 -0.04 7.59 7.42 1a6zC1 TRP 245 HZ2 0.04 -0.01 -0.07 -0.04 7.44 7.35 1a6zC1 TRP 245 HZ3 0.03 -0.01 -0.11 -0.04 7.13 7.01 1a6zC1 TRP 245 HH2 0.03 -0.01 -0.08 -0.04 7.19 7.09 1a6zC1 ILE 246 H 0.23 0.46 0.35 -0.55 8.25 8.75 1a6zC1 ILE 246 HA 0.35 0.24 0.78 -0.75 4.18 4.79 1a6zC1 ILE 246 HB 0.12 0.10 -0.01 -0.04 1.89 2.05 1a6zC1 ILE 246 HG12 -0.32 0.01 -0.05 -0.04 1.49 1.09 1a6zC1 ILE 246 HG13 -0.44 -0.06 -0.20 -0.04 1.21 0.47 1a6zC1 ILE 246 HG23 0.01 0.03 -0.25 -0.04 0.93 0.68 1a6zC1 ILE 246 HD13 -1.30 0.01 -0.36 -0.04 0.88 -0.81 1a6zC1 THR 247 H 0.42 0.27 0.16 -0.55 8.28 8.59 1a6zC1 THR 247 HA 0.34 0.36 1.08 -0.75 4.39 5.42 1a6zC1 THR 247 HB 0.20 -0.02 0.03 -0.04 4.32 4.49 1a6zC1 THR 247 HG23 0.03 -0.02 -0.16 -0.04 1.22 1.03 1a6zC1 LEU 248 H -0.14 0.54 0.24 -0.55 8.37 8.47 1a6zC1 LEU 248 HA -0.25 0.14 0.72 -0.75 4.35 4.20 1a6zC1 LEU 248 HB2 -1.96 0.06 -0.27 -0.04 1.64 -0.57 1a6zC1 LEU 248 HB3 -1.51 -0.08 -0.01 -0.04 1.64 -0.00 1a6zC1 LEU 248 HG -0.79 0.02 -0.35 -0.04 1.64 0.48 1a6zC1 LEU 248 HD13 -0.24 -0.01 0.02 -0.04 0.93 0.66 1a6zC1 LEU 248 HD23 -1.00 -0.02 -0.14 -0.04 0.89 -0.31 1a6zC1 ALA 249 H -0.19 0.22 0.15 -0.55 8.40 8.03 1a6zC1 ALA 249 HA -0.20 0.21 0.95 -0.75 4.34 4.54 1a6zC1 ALA 249 HB3 -0.09 -0.00 0.06 -0.04 1.41 1.33 1a6zC1 VAL 250 H -0.28 0.70 0.38 -0.55 8.24 8.49 1a6zC1 VAL 250 HA -0.26 0.23 0.91 -0.75 4.13 4.25 1a6zC1 VAL 250 HB -0.43 0.03 0.01 -0.04 2.12 1.68 1a6zC1 VAL 250 HG13 -1.19 0.01 -0.35 -0.04 0.97 -0.60 1a6zC1 VAL 250 HG23 -0.45 0.02 -0.21 -0.04 0.95 0.27 1a6zC1 PRO 251 HA -0.10 0.21 0.54 -0.51 4.44 4.58 1a6zC1 PRO 251 HB2 -0.06 -0.03 0.03 -0.04 2.28 2.18 1a6zC1 PRO 251 HB3 -0.05 0.09 0.13 -0.04 2.02 2.15 1a6zC1 PRO 251 HG2 -0.03 0.03 0.09 -0.04 2.03 2.08 1a6zC1 PRO 251 HG3 -0.05 0.07 0.10 -0.04 2.03 2.11 1a6zC1 PRO 251 HD2 -0.08 0.05 0.17 -0.04 3.68 3.79 1a6zC1 PRO 251 HD3 -0.12 0.18 0.23 -0.04 3.65 3.91 1a6zC1 PRO 252 HA -0.18 -0.06 0.44 -0.51 4.44 4.13 1a6zC1 PRO 252 HB2 -0.06 0.04 0.02 -0.04 2.28 2.23 1a6zC1 PRO 252 HB3 -0.08 -0.01 0.04 -0.04 2.02 1.92 1a6zC1 PRO 252 HG2 -0.06 0.23 -0.23 -0.04 2.03 1.92 1a6zC1 PRO 252 HG3 -0.09 -0.04 -0.24 -0.04 2.03 1.61 1a6zC1 PRO 252 HD2 -0.07 0.14 0.12 -0.04 3.68 3.83 1a6zC1 PRO 252 HD3 -0.09 0.20 0.07 -0.04 3.65 3.79 1a6zC1 GLY 253 H -0.19 0.07 0.11 -0.55 8.43 7.88 1a6zC1 GLY 253 HA2 -0.05 0.01 0.39 -0.51 4.01 3.85 1a6zC1 GLY 253 HA3 -0.05 0.26 0.82 -0.51 4.01 4.53 1a6zC1 GLU 254 H -0.11 0.51 -0.41 -0.55 8.60 8.05 1a6zC1 GLU 254 HA -0.04 0.07 0.39 -0.75 4.29 3.96 1a6zC1 GLU 254 HB2 -0.02 0.13 -0.02 -0.04 2.09 2.14 1a6zC1 GLU 254 HB3 0.14 -0.04 0.09 -0.04 1.99 2.14 1a6zC1 GLU 254 HG2 -0.03 -0.05 -0.05 -0.04 2.34 2.17 1a6zC1 GLU 254 HG3 -0.03 0.04 0.02 -0.04 2.34 2.33 1a6zC1 GLU 255 H -0.40 -0.00 -0.47 -0.55 8.60 7.18 1a6zC1 GLU 255 HA -0.51 0.07 0.26 -0.75 4.29 3.35 1a6zC1 GLU 255 HB2 -1.59 -0.03 0.05 -0.04 2.09 0.48 1a6zC1 GLU 255 HB3 -3.03 0.04 -0.04 -0.04 1.99 -1.08 1a6zC1 GLU 255 HG2 -2.10 0.02 -0.05 -0.04 2.34 0.17 1a6zC1 GLU 255 HG3 -0.85 0.06 -0.05 -0.04 2.34 1.46 1a6zC1 GLN 256 H -0.19 0.14 -0.16 -0.55 8.47 7.71 1a6zC1 GLN 256 HA 0.28 0.05 0.36 -0.75 4.36 4.29 1a6zC1 GLN 256 HB2 0.09 0.03 -0.06 -0.04 2.15 2.17 1a6zC1 GLN 256 HB3 0.26 -0.00 0.10 -0.04 2.02 2.33 1a6zC1 GLN 256 HG2 0.14 -0.01 0.05 -0.04 2.40 2.54 1a6zC1 GLN 256 HG3 0.00 -0.09 0.05 -0.04 2.39 2.31 1a6zC1 GLN 256 HE21 -0.01 -0.08 -0.04 -0.04 6.97 6.80 1a6zC1 GLN 256 HE22 -0.01 0.52 0.15 -0.04 7.69 8.32 1a6zC1 ARG 257 H -0.03 0.49 -0.32 -0.55 8.46 8.05 1a6zC1 ARG 257 HA -0.09 0.01 0.49 -0.75 4.34 3.99 1a6zC1 ARG 257 HB2 -0.58 0.05 0.03 -0.04 1.90 1.36 1a6zC1 ARG 257 HB3 -0.27 -0.10 0.16 -0.04 1.80 1.56 1a6zC1 ARG 257 HG2 -0.06 -0.10 0.03 -0.04 1.67 1.50 1a6zC1 ARG 257 HG3 -0.05 0.11 0.15 -0.04 1.67 1.84 1a6zC1 ARG 257 HD2 -0.06 -0.02 0.01 -0.04 3.22 3.11 1a6zC1 ARG 257 HD3 -0.05 -0.02 0.02 -0.04 3.22 3.13 1a6zC1 TYR 258 H 0.13 0.73 -0.16 -0.55 8.29 8.44 1a6zC1 TYR 258 HA 0.07 0.39 1.26 -0.75 4.56 5.53 1a6zC1 TYR 258 HB2 -0.15 0.00 0.07 -0.04 3.06 2.94 1a6zC1 TYR 258 HB3 -0.04 -0.03 -0.02 -0.04 2.98 2.84 1a6zC1 TYR 258 HD2 -0.14 0.11 -0.12 -0.04 7.15 6.96 1a6zC1 TYR 258 HE2 -0.10 -0.03 -0.10 -0.04 6.85 6.59 1a6zC1 THR 259 H 0.31 0.53 0.38 -0.55 8.28 8.95 1a6zC1 THR 259 HA 0.30 0.19 0.90 -0.75 4.39 5.03 1a6zC1 THR 259 HB 0.11 0.07 -0.08 -0.04 4.32 4.38 1a6zC1 THR 259 HG23 0.13 -0.01 -0.24 -0.04 1.22 1.06 1a6zC1 CYS 260 H 0.11 0.68 0.29 -0.55 8.50 9.04 1a6zC1 CYS 260 HA -0.38 0.21 0.95 -0.75 4.58 4.61 1a6zC1 CYS 260 HB2 -0.47 -0.02 -0.09 -0.04 2.97 2.34 1a6zC1 CYS 260 HB3 -0.11 -0.02 0.07 -0.04 2.97 2.87 1a6zC1 GLN 261 H -0.25 0.79 0.33 -0.55 8.47 8.80 1a6zC1 GLN 261 HA -0.07 0.33 1.09 -0.75 4.36 4.95 1a6zC1 GLN 261 HB2 -0.02 -0.03 -0.20 -0.04 2.15 1.86 1a6zC1 GLN 261 HB3 -0.06 -0.04 -0.01 -0.04 2.02 1.87 1a6zC1 GLN 261 HG2 -0.04 0.01 -0.33 -0.04 2.40 1.99 1a6zC1 GLN 261 HG3 -0.02 0.02 -0.22 -0.04 2.39 2.13 1a6zC1 GLN 261 HE21 0.00 -0.01 -0.13 -0.04 6.97 6.79 1a6zC1 GLN 261 HE22 -0.02 -0.02 -0.22 -0.04 7.69 7.39 1a6zC1 VAL 262 H -0.07 0.72 0.32 -0.55 8.24 8.66 1a6zC1 VAL 262 HA -0.11 0.37 1.19 -0.75 4.13 4.82 1a6zC1 VAL 262 HB -0.09 0.01 0.08 -0.04 2.12 2.07 1a6zC1 VAL 262 HG13 -0.13 -0.01 -0.21 -0.04 0.97 0.58 1a6zC1 VAL 262 HG23 -0.15 -0.03 -0.25 -0.04 0.95 0.48 1a6zC1 GLU 263 H -0.07 0.75 0.39 -0.55 8.60 9.12 1a6zC1 GLU 263 HA -0.02 0.15 0.95 -0.75 4.29 4.61 1a6zC1 GLU 263 HB2 -0.04 -0.04 0.06 -0.04 2.09 2.03 1a6zC1 GLU 263 HB3 -0.03 0.04 -0.08 -0.04 1.99 1.87 1a6zC1 GLU 263 HG2 -0.02 0.03 -0.06 -0.04 2.34 2.25 1a6zC1 GLU 263 HG3 -0.03 -0.04 -0.41 -0.04 2.34 1.81 1a6zC1 HIS 264 H 0.02 0.36 0.12 -0.55 8.41 8.37 1a6zC1 HIS 264 HA -0.09 0.19 0.60 -0.75 4.63 4.57 1a6zC1 HIS 264 HB2 -0.19 0.03 -0.21 -0.04 3.26 2.86 1a6zC1 HIS 264 HB3 -0.09 -0.08 -0.02 -0.04 3.20 2.97 1a6zC1 HIS 264 HD2 -0.20 0.04 0.00 -0.04 6.97 6.77 1a6zC1 HIS 264 HE1 0.06 0.27 -0.31 -0.04 7.75 7.72 1a6zC1 PRO 265 HA -0.09 0.11 0.40 -0.51 4.44 4.35 1a6zC1 PRO 265 HB2 -0.14 0.08 -0.03 -0.04 2.28 2.15 1a6zC1 PRO 265 HB3 -0.15 -0.00 0.09 -0.04 2.02 1.91 1a6zC1 PRO 265 HG2 -0.61 0.09 0.04 -0.04 2.03 1.50 1a6zC1 PRO 265 HG3 -0.33 0.02 0.04 -0.04 2.03 1.72 1a6zC1 PRO 265 HD2 -1.35 0.22 0.21 -0.04 3.68 2.71 1a6zC1 PRO 265 HD3 -0.35 0.09 0.08 -0.04 3.65 3.43 1a6zC1 GLY 266 H 0.34 0.04 -0.46 -0.55 8.43 7.81 1a6zC1 GLY 266 HA2 0.10 0.11 0.37 -0.51 4.01 4.08 1a6zC1 GLY 266 HA3 0.24 -0.00 0.06 -0.51 4.01 3.80 1a6zC1 LEU 267 H 0.09 0.44 -0.31 -0.55 8.37 8.04 1a6zC1 LEU 267 HA 0.03 0.07 0.74 -0.75 4.35 4.44 1a6zC1 LEU 267 HB2 0.03 -0.01 0.12 -0.04 1.64 1.74 1a6zC1 LEU 267 HB3 0.01 0.11 0.00 -0.04 1.64 1.72 1a6zC1 LEU 267 HG 0.02 -0.07 -0.07 -0.04 1.64 1.48 1a6zC1 LEU 267 HD13 -0.02 -0.02 -0.03 -0.04 0.93 0.82 1a6zC1 LEU 267 HD23 0.00 0.03 0.03 -0.04 0.89 0.91 1a6zC1 ASP 268 H 0.01 0.09 0.17 -0.55 8.40 8.13 1a6zC1 ASP 268 HA 0.00 0.11 0.41 -0.75 4.63 4.40 1a6zC1 ASP 268 HB2 0.01 -0.04 0.14 -0.04 2.71 2.78 1a6zC1 ASP 268 HB3 0.00 -0.02 0.04 -0.04 2.70 2.68 1a6zC1 GLN 269 H 0.00 0.20 -0.07 -0.55 8.47 8.05 1a6zC1 GLN 269 HA -0.01 0.14 0.50 -0.75 4.36 4.24 1a6zC1 GLN 269 HB2 -0.00 0.09 -0.03 -0.04 2.15 2.17 1a6zC1 GLN 269 HB3 -0.00 0.01 0.11 -0.04 2.02 2.09 1a6zC1 GLN 269 HG2 0.00 -0.01 -0.11 -0.04 2.40 2.24 1a6zC1 GLN 269 HG3 0.00 -0.05 -0.74 -0.04 2.39 1.56 1a6zC1 GLN 269 HE21 0.00 -0.03 -0.03 -0.04 6.97 6.87 1a6zC1 GLN 269 HE22 0.00 0.03 -0.05 -0.04 7.69 7.62 1a6zC1 PRO 270 HA -0.02 0.13 0.49 -0.51 4.44 4.53 1a6zC1 PRO 270 HB2 -0.01 0.01 -0.13 -0.04 2.28 2.11 1a6zC1 PRO 270 HB3 -0.02 0.00 -0.02 -0.04 2.02 1.94 1a6zC1 PRO 270 HG2 -0.00 0.02 0.04 -0.04 2.03 2.04 1a6zC1 PRO 270 HG3 -0.01 0.03 0.02 -0.04 2.03 2.03 1a6zC1 PRO 270 HD2 -0.01 0.09 0.20 -0.04 3.68 3.92 1a6zC1 PRO 270 HD3 -0.01 0.13 0.11 -0.04 3.65 3.84 1a6zC1 LEU 271 H -0.03 0.62 0.40 -0.55 8.37 8.82 1a6zC1 LEU 271 HA -0.01 0.11 0.86 -0.75 4.35 4.55 1a6zC1 LEU 271 HB2 -0.01 0.04 0.11 -0.04 1.64 1.74 1a6zC1 LEU 271 HB3 -0.03 0.02 0.23 -0.04 1.64 1.82 1a6zC1 LEU 271 HG -0.02 -0.06 -0.27 -0.04 1.64 1.25 1a6zC1 LEU 271 HD13 -0.00 -0.02 0.03 -0.04 0.93 0.90 1a6zC1 LEU 271 HD23 -0.02 -0.01 0.02 -0.04 0.89 0.84 1a6zC1 ILE 272 H -0.00 0.21 0.17 -0.55 8.25 8.07 1a6zC1 ILE 272 HA -0.01 0.41 1.15 -0.75 4.18 4.97 1a6zC1 ILE 272 HB 0.02 -0.03 0.09 -0.04 1.89 1.92 1a6zC1 ILE 272 HG12 -0.00 0.02 -0.27 -0.04 1.49 1.19 1a6zC1 ILE 272 HG13 -0.00 0.02 -0.32 -0.04 1.21 0.87 1a6zC1 ILE 272 HG23 0.04 -0.01 -0.24 -0.04 0.93 0.68 1a6zC1 ILE 272 HD13 0.01 -0.01 -0.13 -0.04 0.88 0.72 1a6zC1 VAL 273 H 0.00 0.63 0.31 -0.55 8.24 8.64 1a6zC1 VAL 273 HA 0.04 0.15 0.97 -0.75 4.13 4.53 1a6zC1 VAL 273 HB 0.02 -0.06 -0.00 -0.04 2.12 2.03 1a6zC1 VAL 273 HG13 0.06 0.03 -0.07 -0.04 0.97 0.95 1a6zC1 VAL 273 HG23 0.00 0.02 -0.19 -0.04 0.95 0.74 1a6zC1 ILE 274 H 0.07 0.14 0.20 -0.55 8.25 8.10 1a6zC1 ILE 274 HA 0.19 0.15 0.73 -0.75 4.18 4.50 1a6zC1 ILE 274 HB 0.06 0.03 0.03 -0.04 1.89 1.97 1a6zC1 ILE 274 HG12 0.06 -0.07 0.05 -0.04 1.49 1.49 1a6zC1 ILE 274 HG13 0.05 0.00 0.03 -0.04 1.21 1.25 1a6zC1 ILE 274 HG23 0.18 0.02 0.05 -0.04 0.93 1.13 1a6zC1 ILE 274 HD13 0.08 0.01 -0.08 -0.04 0.88 0.86 1a6zC1 TRP 275 H 0.47 0.19 0.09 -0.55 7.97 8.16 1a6zC1 TRP 275 HA 0.14 0.20 0.29 -0.75 4.62 4.50 1a6zC1 TRP 275 HB2 0.09 0.01 -0.04 -0.04 3.23 3.25 1a6zC1 TRP 275 HB3 0.11 0.20 0.03 -0.04 3.23 3.52 1a6zC1 TRP 275 HD1 0.03 0.07 -0.07 -0.04 7.22 7.22 1a6zC1 TRP 275 HE1 -0.02 -0.01 -0.01 -0.04 10.20 10.11 1a6zC1 TRP 275 HE3 -0.14 0.08 -0.10 -0.04 7.59 7.39 1a6zC1 TRP 275 HZ2 -0.10 0.00 -0.00 -0.04 7.44 7.30 1a6zC1 TRP 275 HZ3 -1.10 -0.03 -0.08 -0.04 7.13 5.88 1a6zC1 TRP 275 HH2 -0.26 -0.01 -0.03 -0.04 7.19 6.85