============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 36 rings ring int. center anis. iso. TRP 7 1.040 15.278 -14.669 39.360 -99.200 -91.000 TRP6 7 1.020 16.396 -13.863 41.264 -99.200 -91.000 HIS 13 0.900 9.933 -8.439 48.471 -99.200 -91.000 TYR 15 0.840 10.882 -14.502 48.139 -99.200 -91.000 PHE 17 1.000 17.945 -24.144 46.980 -99.200 -91.000 PHE 18 1.000 21.035 -18.744 42.220 -99.200 -91.000 TRP 24 1.040 26.071 -14.404 54.812 -99.200 -91.000 TRP6 24 1.020 26.835 -12.173 54.550 -99.200 -91.000 HIS 28 0.900 26.136 -9.403 50.686 -99.200 -91.000 HIS 29 0.900 30.659 -11.032 43.864 -99.200 -91.000 TYR 34 0.840 21.702 -13.920 39.443 -99.200 -91.000 HIS 49 0.900 11.727 -7.947 56.516 -99.200 -91.000 TYR 56 0.840 7.700 -18.375 48.666 -99.200 -91.000 PHE 58 1.000 12.074 -25.613 56.480 -99.200 -91.000 TYR 60 0.840 12.277 -21.382 45.749 -99.200 -91.000 TRP 61 1.040 17.004 -25.293 51.483 -99.200 -91.000 TRP6 61 1.020 17.383 -25.231 53.826 -99.200 -91.000 TRP 72 1.040 25.718 -19.304 53.384 -99.200 -91.000 TRP6 72 1.020 26.444 -19.143 55.640 -99.200 -91.000 TYR 76 0.840 26.136 -7.762 57.110 -99.200 -91.000 TYR 79 0.840 30.021 -3.029 58.515 -99.200 -91.000 PHE 84 1.000 23.299 -11.806 64.148 -99.200 -91.000 TRP 86 1.040 16.555 -8.562 57.730 -99.200 -91.000 TRP6 86 1.020 16.914 -10.882 57.571 -99.200 -91.000 TYR 94 0.840 9.698 -14.331 61.634 -99.200 -91.000 TRP 97 1.040 17.980 -14.899 66.437 -99.200 -91.000 TRP6 97 1.020 19.808 -15.210 64.960 -99.200 -91.000 TRP 105 1.040 31.397 -22.591 69.058 -99.200 -91.000 TRP6 105 1.020 33.027 -23.264 67.491 -99.200 -91.000 TYR 111 0.840 29.670 -13.795 57.874 -99.200 -91.000 PHE 114 1.000 15.250 -19.714 56.526 -99.200 -91.000 HIS 116 0.900 18.749 -30.675 58.258 -99.200 -91.000 TRP 122 1.040 15.970 -17.394 61.105 -99.200 -91.000 TRP6 122 1.020 15.674 -15.064 61.295 -99.200 -91.000 TYR 133 0.840 23.861 -18.860 46.345 -99.200 -91.000 PHE 139 1.000 10.500 -6.368 41.754 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wmyA1 ASN 1 HA -0.01 -0.11 0.22 -0.75 4.76 4.10 1wmyA1 ASN 1 HB2 0.01 -0.01 0.07 -0.04 2.88 2.91 1wmyA1 ASN 1 HB3 0.01 0.02 0.12 -0.04 2.79 2.89 1wmyA1 ASN 1 HD21 0.04 0.01 0.06 -0.04 7.03 7.10 1wmyA1 ASN 1 HD22 0.02 0.01 0.05 -0.04 7.74 7.78 1wmyA1 GLN 2 H -0.04 0.09 0.00 -0.55 8.47 7.98 1wmyA1 GLN 2 HA -0.03 0.26 0.87 -0.75 4.36 4.70 1wmyA1 GLN 2 HB2 -0.14 -0.02 0.04 -0.04 2.15 1.99 1wmyA1 GLN 2 HB3 -0.11 -0.01 0.14 -0.04 2.02 2.00 1wmyA1 GLN 2 HG2 -0.09 -0.03 -0.04 -0.04 2.40 2.20 1wmyA1 GLN 2 HG3 -0.05 0.11 -0.16 -0.04 2.39 2.24 1wmyA1 GLN 2 HE21 -0.04 0.01 -0.09 -0.04 6.97 6.81 1wmyA1 GLN 2 HE22 -0.04 0.01 -0.15 -0.04 7.69 7.47 1wmyA1 CYS 3 H 0.03 0.04 -0.25 -0.55 8.50 7.77 1wmyA1 CYS 3 HA 0.05 0.12 0.54 -0.75 4.58 4.53 1wmyA1 CYS 3 HB2 0.10 -0.04 -0.06 -0.04 2.97 2.94 1wmyA1 CYS 3 HB3 0.18 0.14 -0.19 -0.04 2.97 3.07 1wmyA1 PRO 4 HA 0.03 0.02 0.49 -0.51 4.44 4.47 1wmyA1 PRO 4 HB2 -0.20 0.05 -0.11 -0.04 2.28 1.97 1wmyA1 PRO 4 HB3 -0.05 0.02 0.05 -0.04 2.02 2.00 1wmyA1 PRO 4 HG2 -0.53 0.03 -0.00 -0.04 2.03 1.49 1wmyA1 PRO 4 HG3 -0.13 0.05 0.04 -0.04 2.03 1.94 1wmyA1 PRO 4 HD2 -0.16 0.01 0.11 -0.04 3.68 3.61 1wmyA1 PRO 4 HD3 -0.03 0.22 0.16 -0.04 3.65 3.96 1wmyA1 THR 5 H 0.11 0.07 0.13 -0.55 8.28 8.04 1wmyA1 THR 5 HA 0.11 0.06 0.42 -0.75 4.39 4.23 1wmyA1 THR 5 HB 0.11 -0.01 0.10 -0.04 4.32 4.49 1wmyA1 THR 5 HG23 0.06 0.01 -0.04 -0.04 1.22 1.21 1wmyA1 ASP 6 H 0.09 0.13 0.16 -0.55 8.40 8.23 1wmyA1 ASP 6 HA -0.01 -0.02 0.32 -0.75 4.63 4.17 1wmyA1 ASP 6 HB2 0.03 0.26 0.11 -0.04 2.71 3.07 1wmyA1 ASP 6 HB3 -0.18 -0.03 0.17 -0.04 2.70 2.62 1wmyA1 TRP 7 H 0.38 0.46 -0.48 -0.55 7.97 7.78 1wmyA1 TRP 7 HA 0.01 0.21 0.75 -0.75 4.62 4.84 1wmyA1 TRP 7 HB2 0.02 0.12 -0.07 -0.04 3.23 3.26 1wmyA1 TRP 7 HB3 0.03 -0.11 -0.10 -0.04 3.23 3.01 1wmyA1 TRP 7 HD1 -0.01 0.29 -0.49 -0.04 7.22 6.96 1wmyA1 TRP 7 HE1 -0.07 0.00 -0.14 -0.04 10.20 9.95 1wmyA1 TRP 7 HE3 -0.02 -0.06 -0.52 -0.04 7.59 6.95 1wmyA1 TRP 7 HZ2 -0.78 0.03 -0.10 -0.04 7.44 6.54 1wmyA1 TRP 7 HZ3 -0.06 -0.11 -0.44 -0.04 7.13 6.48 1wmyA1 TRP 7 HH2 -0.13 -0.01 -0.13 -0.04 7.19 6.88 1wmyA1 GLU 8 H 0.15 0.75 0.33 -0.55 8.60 9.29 1wmyA1 GLU 8 HA 0.06 0.12 0.83 -0.75 4.29 4.54 1wmyA1 GLU 8 HB2 -0.14 -0.05 0.06 -0.04 2.09 1.91 1wmyA1 GLU 8 HB3 -0.07 0.04 0.00 -0.04 1.99 1.92 1wmyA1 GLU 8 HG2 -0.21 0.04 -0.05 -0.04 2.34 2.08 1wmyA1 GLU 8 HG3 -0.89 -0.01 -0.02 -0.04 2.34 1.38 1wmyA1 ALA 9 H 0.08 0.17 0.19 -0.55 8.40 8.29 1wmyA1 ALA 9 HA 0.15 0.22 0.60 -0.75 4.34 4.55 1wmyA1 ALA 9 HB3 0.05 0.00 0.07 -0.04 1.41 1.49 1wmyA1 GLU 10 H 0.14 0.69 0.17 -0.55 8.60 9.06 1wmyA1 GLU 10 HA -0.11 0.02 0.38 -0.75 4.29 3.83 1wmyA1 GLU 10 HB2 -0.81 0.14 -0.07 -0.04 2.09 1.31 1wmyA1 GLU 10 HB3 -0.42 -0.02 0.00 -0.04 1.99 1.51 1wmyA1 GLU 10 HG2 -1.29 -0.04 -0.06 -0.04 2.34 0.91 1wmyA1 GLU 10 HG3 -0.30 -0.07 -0.20 -0.04 2.34 1.73 1wmyA1 GLY 11 H -0.03 0.15 0.11 -0.55 8.43 8.11 1wmyA1 GLY 11 HA2 -0.01 0.05 0.35 -0.51 4.01 3.89 1wmyA1 GLY 11 HA3 0.04 0.01 0.43 -0.51 4.01 3.98 1wmyA1 ASP 12 H -0.04 0.09 0.19 -0.55 8.40 8.09 1wmyA1 ASP 12 HA -0.08 0.17 0.68 -0.75 4.63 4.65 1wmyA1 ASP 12 HB2 -0.35 -0.03 0.13 -0.04 2.71 2.42 1wmyA1 ASP 12 HB3 -0.18 0.04 0.24 -0.04 2.70 2.76 1wmyA1 HIS 13 H 0.10 0.35 -0.44 -0.55 8.41 7.88 1wmyA1 HIS 13 HA 0.06 0.26 1.03 -0.75 4.63 5.22 1wmyA1 HIS 13 HB2 0.01 0.02 0.04 -0.04 3.26 3.29 1wmyA1 HIS 13 HB3 -0.46 0.07 0.10 -0.04 3.20 2.87 1wmyA1 HIS 13 HD2 0.07 -0.09 -0.04 -0.04 6.97 6.87 1wmyA1 HIS 13 HE1 -0.07 -0.04 0.01 -0.04 7.75 7.61 1wmyA1 CYS 14 H -0.04 0.27 0.31 -0.55 8.50 8.49 1wmyA1 CYS 14 HA 0.24 0.35 0.86 -0.75 4.58 5.28 1wmyA1 CYS 14 HB2 0.01 -0.08 0.08 -0.04 2.97 2.94 1wmyA1 CYS 14 HB3 0.31 0.04 -0.04 -0.04 2.97 3.24 1wmyA1 TYR 15 H 0.47 0.71 0.35 -0.55 8.29 9.26 1wmyA1 TYR 15 HA 0.34 0.26 1.04 -0.75 4.56 5.44 1wmyA1 TYR 15 HB2 0.30 -0.03 0.01 -0.04 3.06 3.30 1wmyA1 TYR 15 HB3 0.34 -0.00 0.04 -0.04 2.98 3.32 1wmyA1 TYR 15 HD2 0.17 0.09 -0.15 -0.04 7.15 7.22 1wmyA1 TYR 15 HE2 0.02 0.07 -0.08 -0.04 6.85 6.82 1wmyA1 ARG 16 H 0.10 0.58 0.27 -0.55 8.46 8.86 1wmyA1 ARG 16 HA -0.07 0.11 0.80 -0.75 4.34 4.42 1wmyA1 ARG 16 HB2 -1.89 0.02 -0.19 -0.04 1.90 -0.19 1wmyA1 ARG 16 HB3 -1.44 -0.11 0.02 -0.04 1.80 0.24 1wmyA1 ARG 16 HG2 -1.54 -0.03 -0.26 -0.04 1.67 -0.20 1wmyA1 ARG 16 HG3 -0.85 0.20 0.17 -0.04 1.67 1.14 1wmyA1 ARG 16 HD2 -1.91 0.06 -0.21 -0.04 3.22 1.12 1wmyA1 ARG 16 HD3 -1.49 -0.10 -0.12 -0.04 3.22 1.46 1wmyA1 PHE 17 H -0.12 0.22 0.17 -0.55 8.34 8.05 1wmyA1 PHE 17 HA -0.40 0.12 0.84 -0.75 4.62 4.43 1wmyA1 PHE 17 HB2 -0.92 -0.02 -0.02 -0.04 3.15 2.14 1wmyA1 PHE 17 HB3 -0.68 0.03 0.10 -0.04 3.06 2.47 1wmyA1 PHE 17 HD2 -0.32 0.02 -0.07 -0.04 7.28 6.87 1wmyA1 PHE 17 HE2 -0.20 -0.04 -0.10 -0.04 7.38 6.99 1wmyA1 PHE 17 HZ 0.12 -0.05 -0.09 -0.04 7.32 7.26 1wmyA1 PHE 18 H -0.76 0.72 0.42 -0.55 8.34 8.16 1wmyA1 PHE 18 HA -0.70 0.14 0.90 -0.75 4.62 4.20 1wmyA1 PHE 18 HB2 -1.91 0.00 0.19 -0.04 3.15 1.39 1wmyA1 PHE 18 HB3 -0.77 -0.02 0.02 -0.04 3.06 2.24 1wmyA1 PHE 18 HD2 -0.44 -0.01 -0.07 -0.04 7.28 6.71 1wmyA1 PHE 18 HE2 -0.30 -0.01 -0.10 -0.04 7.38 6.93 1wmyA1 PHE 18 HZ -0.65 0.03 -0.11 -0.04 7.32 6.55 1wmyA1 ASN 19 H -0.59 0.23 0.03 -0.55 8.53 7.65 1wmyA1 ASN 19 HA -0.34 0.07 0.54 -0.75 4.76 4.27 1wmyA1 ASN 19 HB2 -0.22 0.04 0.07 -0.04 2.88 2.73 1wmyA1 ASN 19 HB3 -0.10 0.01 0.22 -0.04 2.79 2.88 1wmyA1 ASN 19 HD21 0.12 -0.03 0.00 -0.04 7.03 7.09 1wmyA1 ASN 19 HD22 0.08 0.04 0.01 -0.04 7.74 7.83 1wmyA1 THR 20 H -0.12 0.50 0.00 -0.55 8.28 8.12 1wmyA1 THR 20 HA 0.03 0.10 0.77 -0.75 4.39 4.54 1wmyA1 THR 20 HB 0.13 -0.02 -0.05 -0.04 4.32 4.34 1wmyA1 THR 20 HG23 0.08 0.03 -0.12 -0.04 1.22 1.17 1wmyA1 LEU 21 H 0.06 0.12 0.06 -0.55 8.37 8.07 1wmyA1 LEU 21 HA 0.11 0.13 0.46 -0.75 4.35 4.30 1wmyA1 LEU 21 HB2 0.06 -0.01 0.08 -0.04 1.64 1.74 1wmyA1 LEU 21 HB3 0.08 -0.01 -0.13 -0.04 1.64 1.54 1wmyA1 LEU 21 HG 0.06 -0.01 -0.02 -0.04 1.64 1.63 1wmyA1 LEU 21 HD13 0.05 0.01 -0.04 -0.04 0.93 0.91 1wmyA1 LEU 21 HD23 0.05 0.01 -0.21 -0.04 0.89 0.70 1wmyA1 THR 22 H 0.23 0.66 0.43 -0.55 8.28 9.05 1wmyA1 THR 22 HA 0.10 0.07 0.43 -0.75 4.39 4.24 1wmyA1 THR 22 HB 0.07 0.13 -0.32 -0.04 4.32 4.16 1wmyA1 THR 22 HG23 -0.10 0.08 -0.14 -0.04 1.22 1.02 1wmyA1 THR 23 H 0.03 0.08 0.16 -0.55 8.28 8.00 1wmyA1 THR 23 HA 0.27 0.47 0.80 -0.75 4.39 5.18 1wmyA1 THR 23 HB -0.08 -0.01 0.17 -0.04 4.32 4.36 1wmyA1 THR 23 HG23 0.06 0.05 0.02 -0.04 1.22 1.31 1wmyA1 TRP 24 H -0.63 0.28 0.16 -0.55 7.97 7.23 1wmyA1 TRP 24 HA -1.66 0.12 0.43 -0.75 4.62 2.75 1wmyA1 TRP 24 HB2 -2.89 0.09 0.08 -0.04 3.23 0.47 1wmyA1 TRP 24 HB3 -1.49 -0.05 0.10 -0.04 3.23 1.75 1wmyA1 TRP 24 HD1 -0.39 0.06 0.07 -0.04 7.22 6.93 1wmyA1 TRP 24 HE1 -0.02 0.48 0.27 -0.04 10.20 10.89 1wmyA1 TRP 24 HE3 -0.71 -0.04 -0.29 -0.04 7.59 6.50 1wmyA1 TRP 24 HZ2 -0.40 -0.01 -0.19 -0.04 7.44 6.81 1wmyA1 TRP 24 HZ3 -0.19 0.02 -0.05 -0.04 7.13 6.87 1wmyA1 TRP 24 HH2 -1.23 0.03 -0.06 -0.04 7.19 5.88 1wmyA1 GLU 25 H -0.23 0.15 -0.03 -0.55 8.60 7.94 1wmyA1 GLU 25 HA -0.15 0.08 0.43 -0.75 4.29 3.90 1wmyA1 GLU 25 HB2 -0.09 -0.00 0.13 -0.04 2.09 2.09 1wmyA1 GLU 25 HB3 -0.09 0.07 -0.12 -0.04 1.99 1.81 1wmyA1 GLU 25 HG2 0.03 0.06 0.01 -0.04 2.34 2.40 1wmyA1 GLU 25 HG3 0.11 0.01 0.08 -0.04 2.34 2.49 1wmyA1 ASN 26 H -0.21 0.06 -0.27 -0.55 8.53 7.57 1wmyA1 ASN 26 HA -0.16 0.11 0.71 -0.75 4.76 4.68 1wmyA1 ASN 26 HB2 -0.12 -0.02 0.09 -0.04 2.88 2.79 1wmyA1 ASN 26 HB3 -0.16 0.01 0.06 -0.04 2.79 2.66 1wmyA1 ASN 26 HD21 -0.08 0.04 -0.07 -0.04 7.03 6.87 1wmyA1 ASN 26 HD22 -0.11 -0.00 -0.09 -0.04 7.74 7.50 1wmyA1 ALA 27 H -0.45 0.65 -0.09 -0.55 8.40 7.97 1wmyA1 ALA 27 HA -1.05 0.05 0.48 -0.75 4.34 3.06 1wmyA1 ALA 27 HB3 -0.54 0.02 0.01 -0.04 1.41 0.87 1wmyA1 HIS 28 H -0.69 0.63 -0.16 -0.55 8.41 7.65 1wmyA1 HIS 28 HA -0.56 -0.06 0.40 -0.75 4.63 3.66 1wmyA1 HIS 28 HB2 -1.71 0.04 0.09 -0.04 3.26 1.65 1wmyA1 HIS 28 HB3 -0.67 0.11 0.17 -0.04 3.20 2.77 1wmyA1 HIS 28 HD2 -0.31 -0.14 0.09 -0.04 6.97 6.56 1wmyA1 HIS 28 HE1 -0.05 0.02 -0.01 -0.04 7.75 7.67 1wmyA1 HIS 29 H -0.22 0.56 -0.08 -0.55 8.41 8.13 1wmyA1 HIS 29 HA -0.33 0.00 0.39 -0.75 4.63 3.94 1wmyA1 HIS 29 HB2 -0.22 -0.01 0.15 -0.04 3.26 3.15 1wmyA1 HIS 29 HB3 -0.23 0.06 0.22 -0.04 3.20 3.21 1wmyA1 HIS 29 HD2 -0.15 0.01 -0.09 -0.04 6.97 6.69 1wmyA1 HIS 29 HE1 -0.10 -0.00 -0.01 -0.04 7.75 7.60 1wmyA1 GLU 30 H -0.26 0.59 -0.30 -0.55 8.60 8.08 1wmyA1 GLU 30 HA -0.29 0.01 0.22 -0.75 4.29 3.47 1wmyA1 GLU 30 HB2 -0.43 0.07 0.12 -0.04 2.09 1.81 1wmyA1 GLU 30 HB3 -0.17 -0.03 -0.12 -0.04 1.99 1.63 1wmyA1 GLU 30 HG2 -0.15 0.06 0.00 -0.04 2.34 2.21 1wmyA1 GLU 30 HG3 -0.20 -0.05 -0.07 -0.04 2.34 1.97 1wmyA1 CYS 31 H -0.15 0.55 -0.09 -0.55 8.50 8.26 1wmyA1 CYS 31 HA 0.25 0.03 0.36 -0.75 4.58 4.47 1wmyA1 CYS 31 HB2 -0.00 0.04 -0.03 -0.04 2.97 2.94 1wmyA1 CYS 31 HB3 0.12 -0.09 -0.40 -0.04 2.97 2.56 1wmyA1 VAL 32 H -0.13 0.52 -0.16 -0.55 8.24 7.92 1wmyA1 VAL 32 HA -0.02 0.41 0.48 -0.75 4.13 4.25 1wmyA1 VAL 32 HB -0.27 0.07 0.11 -0.04 2.12 1.99 1wmyA1 VAL 32 HG13 -0.11 -0.02 0.01 -0.04 0.97 0.80 1wmyA1 VAL 32 HG23 -0.15 0.01 0.11 -0.04 0.95 0.88 1wmyA1 SER 33 H -0.22 0.39 -0.40 -0.55 8.46 7.68 1wmyA1 SER 33 HA -0.20 -0.02 0.32 -0.75 4.49 3.84 1wmyA1 SER 33 HB2 -0.31 -0.10 0.10 -0.04 3.95 3.60 1wmyA1 SER 33 HB3 -0.51 0.08 0.12 -0.04 3.93 3.58 1wmyA1 TYR 34 H 0.16 0.36 -0.45 -0.55 8.29 7.82 1wmyA1 TYR 34 HA 0.02 0.10 0.73 -0.75 4.56 4.66 1wmyA1 TYR 34 HB2 0.19 0.10 0.01 -0.04 3.06 3.32 1wmyA1 TYR 34 HB3 0.11 -0.07 0.04 -0.04 2.98 3.01 1wmyA1 TYR 34 HD2 0.21 0.07 0.03 -0.04 7.15 7.42 1wmyA1 TYR 34 HE2 0.03 -0.04 -0.11 -0.04 6.85 6.68 1wmyA1 SER 35 H 0.01 0.56 -0.19 -0.55 8.46 8.29 1wmyA1 SER 35 HA -0.05 0.01 0.40 -0.75 4.49 4.10 1wmyA1 SER 35 HB2 -0.04 0.02 0.11 -0.04 3.95 4.00 1wmyA1 SER 35 HB3 -0.04 -0.03 0.15 -0.04 3.93 3.97 1wmyA1 CYS 36 H -0.05 0.68 0.26 -0.55 8.50 8.85 1wmyA1 CYS 36 HA -0.02 0.12 0.91 -0.75 4.58 4.83 1wmyA1 CYS 36 HB2 -0.03 0.22 -0.10 -0.04 2.97 3.03 1wmyA1 CYS 36 HB3 -0.03 -0.02 0.15 -0.04 2.97 3.02 1wmyA1 SER 37 H -0.02 0.26 0.13 -0.55 8.46 8.29 1wmyA1 SER 37 HA -0.01 0.08 0.43 -0.75 4.49 4.24 1wmyA1 SER 37 HB2 -0.02 0.05 0.11 -0.04 3.95 4.05 1wmyA1 SER 37 HB3 -0.01 0.02 0.06 -0.04 3.93 3.95 1wmyA1 THR 38 H -0.01 0.08 -0.11 -0.55 8.28 7.70 1wmyA1 THR 38 HA -0.00 0.12 0.41 -0.75 4.39 4.16 1wmyA1 THR 38 HB -0.01 0.05 0.04 -0.04 4.32 4.36 1wmyA1 THR 38 HG23 -0.01 -0.00 0.04 -0.04 1.22 1.21 1wmyA1 LEU 39 H -0.00 0.10 -0.35 -0.55 8.37 7.58 1wmyA1 LEU 39 HA 0.01 0.25 0.83 -0.75 4.35 4.68 1wmyA1 LEU 39 HB2 0.01 -0.03 0.03 -0.04 1.64 1.61 1wmyA1 LEU 39 HB3 0.03 0.04 0.12 -0.04 1.64 1.79 1wmyA1 LEU 39 HG -0.00 -0.08 -0.26 -0.04 1.64 1.26 1wmyA1 LEU 39 HD13 -0.00 0.00 -0.03 -0.04 0.93 0.86 1wmyA1 LEU 39 HD23 -0.01 0.03 0.01 -0.04 0.89 0.88 1wmyA1 ASN 40 H 0.00 0.18 -0.21 -0.55 8.53 7.95 1wmyA1 ASN 40 HA -0.00 -0.02 0.32 -0.75 4.76 4.30 1wmyA1 ASN 40 HB2 0.03 0.29 0.04 -0.04 2.88 3.19 1wmyA1 ASN 40 HB3 0.01 -0.18 0.22 -0.04 2.79 2.80 1wmyA1 ASN 40 HD21 0.00 -0.03 -0.08 -0.04 7.03 6.88 1wmyA1 ASN 40 HD22 0.01 0.09 -0.18 -0.04 7.74 7.61 1wmyA1 VAL 41 H -0.02 0.55 -0.02 -0.55 8.24 8.20 1wmyA1 VAL 41 HA -0.11 0.22 0.87 -0.75 4.13 4.36 1wmyA1 VAL 41 HB -0.07 -0.11 0.15 -0.04 2.12 2.05 1wmyA1 VAL 41 HG13 -0.34 -0.00 -0.25 -0.04 0.97 0.33 1wmyA1 VAL 41 HG23 0.14 0.00 -0.14 -0.04 0.95 0.91 1wmyA1 ARG 42 H -0.14 0.61 0.34 -0.55 8.46 8.72 1wmyA1 ARG 42 HA -0.06 0.07 0.76 -0.75 4.34 4.35 1wmyA1 ARG 42 HB2 -0.04 -0.01 0.08 -0.04 1.90 1.90 1wmyA1 ARG 42 HB3 -0.08 0.02 0.23 -0.04 1.80 1.93 1wmyA1 ARG 42 HG2 -0.04 -0.03 -0.49 -0.04 1.67 1.07 1wmyA1 ARG 42 HG3 -0.02 0.07 -0.08 -0.04 1.67 1.61 1wmyA1 ARG 42 HD2 -0.00 -0.02 -0.01 -0.04 3.22 3.14 1wmyA1 ARG 42 HD3 0.03 -0.09 -0.07 -0.04 3.22 3.05 1wmyA1 SER 43 H -0.04 0.19 0.21 -0.55 8.46 8.27 1wmyA1 SER 43 HA -0.05 0.27 0.79 -0.75 4.49 4.74 1wmyA1 SER 43 HB2 -0.07 -0.00 -0.20 -0.04 3.95 3.63 1wmyA1 SER 43 HB3 0.09 -0.01 -0.01 -0.04 3.93 3.96 1wmyA1 ASP 44 H 0.06 0.45 0.24 -0.55 8.40 8.60 1wmyA1 ASP 44 HA 0.05 0.07 0.53 -0.75 4.63 4.52 1wmyA1 ASP 44 HB2 0.03 0.02 -0.49 -0.04 2.71 2.22 1wmyA1 ASP 44 HB3 0.03 0.07 -0.13 -0.04 2.70 2.62 1wmyA1 LEU 45 H 0.02 0.09 0.12 -0.55 8.37 8.05 1wmyA1 LEU 45 HA 0.04 0.23 0.58 -0.75 4.35 4.44 1wmyA1 LEU 45 HB2 -0.09 -0.11 0.00 -0.04 1.64 1.40 1wmyA1 LEU 45 HB3 0.00 -0.03 -0.20 -0.04 1.64 1.37 1wmyA1 LEU 45 HG -0.25 0.00 -0.09 -0.04 1.64 1.26 1wmyA1 LEU 45 HD13 -1.00 0.03 -0.16 -0.04 0.93 -0.25 1wmyA1 LEU 45 HD23 -0.07 0.04 -0.18 -0.04 0.89 0.64 1wmyA1 VAL 46 H 0.03 0.43 0.28 -0.55 8.24 8.43 1wmyA1 VAL 46 HA -0.04 0.06 0.16 -0.75 4.13 3.56 1wmyA1 VAL 46 HB 0.09 0.10 -0.11 -0.04 2.12 2.15 1wmyA1 VAL 46 HG13 -0.10 -0.01 0.05 -0.04 0.97 0.88 1wmyA1 VAL 46 HG23 0.15 0.01 -0.16 -0.04 0.95 0.92 1wmyA1 SER 47 H -0.25 0.22 0.15 -0.55 8.46 8.03 1wmyA1 SER 47 HA -1.67 0.10 0.71 -0.75 4.49 2.88 1wmyA1 SER 47 HB2 -2.03 0.03 -0.02 -0.04 3.95 1.89 1wmyA1 SER 47 HB3 -0.52 -0.02 0.01 -0.04 3.93 3.36 1wmyA1 VAL 48 H -1.68 0.25 0.00 -0.55 8.24 6.26 1wmyA1 VAL 48 HA -0.06 0.15 0.76 -0.75 4.13 4.23 1wmyA1 VAL 48 HB 0.62 0.03 -0.01 -0.04 2.12 2.71 1wmyA1 VAL 48 HG13 0.36 -0.03 -0.19 -0.04 0.97 1.07 1wmyA1 VAL 48 HG23 0.31 0.03 -0.29 -0.04 0.95 0.96 1wmyA1 HIS 49 H 0.05 0.10 0.13 -0.55 8.41 8.14 1wmyA1 HIS 49 HA 0.25 0.26 1.01 -0.75 4.63 5.40 1wmyA1 HIS 49 HB2 0.02 0.01 0.03 -0.04 3.26 3.28 1wmyA1 HIS 49 HB3 0.08 0.02 0.16 -0.04 3.20 3.43 1wmyA1 HIS 49 HD2 -0.18 0.06 -0.27 -0.04 6.97 6.54 1wmyA1 HIS 49 HE1 0.10 0.13 -0.23 -0.04 7.75 7.71 1wmyA1 SER 50 H -0.23 0.19 0.10 -0.55 8.46 7.98 1wmyA1 SER 50 HA -0.35 0.19 0.53 -0.75 4.49 4.11 1wmyA1 SER 50 HB2 -0.07 -0.00 0.18 -0.04 3.95 4.02 1wmyA1 SER 50 HB3 -0.01 0.27 -0.10 -0.04 3.93 4.06 1wmyA1 ALA 51 H -0.26 0.27 0.15 -0.55 8.40 8.02 1wmyA1 ALA 51 HA -0.24 0.15 0.56 -0.75 4.34 4.06 1wmyA1 ALA 51 HB3 0.02 0.05 0.10 -0.04 1.41 1.54 1wmyA1 ALA 52 H -0.07 0.08 -0.14 -0.55 8.40 7.71 1wmyA1 ALA 52 HA 0.02 0.15 0.45 -0.75 4.34 4.21 1wmyA1 ALA 52 HB3 0.01 0.03 0.04 -0.04 1.41 1.45 1wmyA1 GLU 53 H -0.03 0.02 -0.18 -0.55 8.60 7.86 1wmyA1 GLU 53 HA 0.10 0.15 0.48 -0.75 4.29 4.27 1wmyA1 GLU 53 HB2 0.07 0.03 0.07 -0.04 2.09 2.22 1wmyA1 GLU 53 HB3 0.04 -0.18 0.14 -0.04 1.99 1.95 1wmyA1 GLU 53 HG2 0.16 0.04 -0.12 -0.04 2.34 2.37 1wmyA1 GLU 53 HG3 0.12 0.06 0.03 -0.04 2.34 2.52 1wmyA1 GLN 54 H -0.02 0.46 -0.19 -0.55 8.47 8.17 1wmyA1 GLN 54 HA 0.37 0.02 0.36 -0.75 4.36 4.37 1wmyA1 GLN 54 HB2 0.08 -0.02 0.07 -0.04 2.15 2.23 1wmyA1 GLN 54 HB3 0.01 0.17 0.20 -0.04 2.02 2.36 1wmyA1 GLN 54 HG2 0.07 -0.04 -0.05 -0.04 2.40 2.34 1wmyA1 GLN 54 HG3 -0.02 0.10 -0.20 -0.04 2.39 2.23 1wmyA1 GLN 54 HE21 -1.06 0.19 0.03 -0.04 6.97 6.10 1wmyA1 GLN 54 HE22 -0.46 0.40 0.08 -0.04 7.69 7.67 1wmyA1 ALA 55 H 0.08 0.58 -0.11 -0.55 8.40 8.40 1wmyA1 ALA 55 HA 0.17 0.05 0.39 -0.75 4.34 4.20 1wmyA1 ALA 55 HB3 0.07 0.01 0.10 -0.04 1.41 1.55 1wmyA1 TYR 56 H 0.20 0.52 -0.19 -0.55 8.29 8.27 1wmyA1 TYR 56 HA 0.03 0.01 0.31 -0.75 4.56 4.16 1wmyA1 TYR 56 HB2 -0.03 -0.01 0.08 -0.04 3.06 3.06 1wmyA1 TYR 56 HB3 -0.07 0.06 0.16 -0.04 2.98 3.09 1wmyA1 TYR 56 HD2 -0.28 0.00 -0.12 -0.04 7.15 6.71 1wmyA1 TYR 56 HE2 -0.46 0.01 -0.10 -0.04 6.85 6.25 1wmyA1 VAL 57 H 0.23 0.61 -0.17 -0.55 8.24 8.36 1wmyA1 VAL 57 HA -0.01 0.01 0.35 -0.75 4.13 3.72 1wmyA1 VAL 57 HB 0.46 0.09 0.12 -0.04 2.12 2.75 1wmyA1 VAL 57 HG13 0.00 -0.02 -0.14 -0.04 0.97 0.77 1wmyA1 VAL 57 HG23 0.16 0.04 -0.03 -0.04 0.95 1.08 1wmyA1 PHE 58 H 0.47 0.67 -0.05 -0.55 8.34 8.88 1wmyA1 PHE 58 HA 0.58 -0.01 0.32 -0.75 4.62 4.76 1wmyA1 PHE 58 HB2 0.17 0.10 0.01 -0.04 3.15 3.39 1wmyA1 PHE 58 HB3 0.10 -0.00 0.10 -0.04 3.06 3.22 1wmyA1 PHE 58 HD2 0.24 0.02 -0.14 -0.04 7.28 7.37 1wmyA1 PHE 58 HE2 -0.04 0.04 -0.09 -0.04 7.38 7.25 1wmyA1 PHE 58 HZ -0.13 0.13 -0.09 -0.04 7.32 7.19 1wmyA1 ASN 59 H 0.12 0.77 -0.07 -0.55 8.53 8.80 1wmyA1 ASN 59 HA -0.25 -0.00 0.34 -0.75 4.76 4.10 1wmyA1 ASN 59 HB2 -0.05 0.09 0.06 -0.04 2.88 2.93 1wmyA1 ASN 59 HB3 -0.06 -0.04 -0.01 -0.04 2.79 2.63 1wmyA1 ASN 59 HD21 0.09 -0.10 -0.03 -0.04 7.03 6.95 1wmyA1 ASN 59 HD22 0.06 -0.01 -0.12 -0.04 7.74 7.62 1wmyA1 TYR 60 H -0.13 0.52 -0.28 -0.55 8.29 7.85 1wmyA1 TYR 60 HA -0.24 0.02 0.48 -0.75 4.56 4.06 1wmyA1 TYR 60 HB2 -0.66 0.03 0.10 -0.04 3.06 2.48 1wmyA1 TYR 60 HB3 -0.34 0.10 0.17 -0.04 2.98 2.87 1wmyA1 TYR 60 HD2 -0.11 0.00 -0.02 -0.04 7.15 6.99 1wmyA1 TYR 60 HE2 0.02 -0.03 -0.18 -0.04 6.85 6.61 1wmyA1 TRP 61 H -0.09 0.60 -0.08 -0.55 7.97 7.85 1wmyA1 TRP 61 HA -1.30 -0.04 0.38 -0.75 4.62 2.91 1wmyA1 TRP 61 HB2 -0.55 -0.06 0.04 -0.04 3.23 2.62 1wmyA1 TRP 61 HB3 -0.38 0.18 0.17 -0.04 3.23 3.16 1wmyA1 TRP 61 HD1 -1.44 -0.07 -0.04 -0.04 7.22 5.63 1wmyA1 TRP 61 HE1 -0.09 -0.06 -0.17 -0.04 10.20 9.85 1wmyA1 TRP 61 HE3 0.19 0.02 -0.07 -0.04 7.59 7.68 1wmyA1 TRP 61 HZ2 0.01 -0.04 -0.53 -0.04 7.44 6.84 1wmyA1 TRP 61 HZ3 0.50 0.15 -0.32 -0.04 7.13 7.42 1wmyA1 TRP 61 HH2 0.19 0.02 -0.42 -0.04 7.19 6.94 1wmyA1 ARG 62 H -0.55 0.60 -0.08 -0.55 8.46 7.87 1wmyA1 ARG 62 HA -0.90 0.24 0.35 -0.75 4.34 3.28 1wmyA1 ARG 62 HB2 -0.71 0.00 0.03 -0.04 1.90 1.18 1wmyA1 ARG 62 HB3 -0.60 -0.04 0.03 -0.04 1.80 1.15 1wmyA1 ARG 62 HG2 -1.66 0.14 0.03 -0.04 1.67 0.14 1wmyA1 ARG 62 HG3 -1.46 -0.07 -0.03 -0.04 1.67 0.07 1wmyA1 ARG 62 HD2 -2.39 -0.03 -0.16 -0.04 3.22 0.61 1wmyA1 ARG 62 HD3 -2.27 -0.08 -0.05 -0.04 3.22 0.77 1wmyA1 GLY 63 H -0.27 0.46 -0.36 -0.55 8.43 7.72 1wmyA1 GLY 63 HA2 -0.15 -0.02 0.41 -0.51 4.01 3.74 1wmyA1 GLY 63 HA3 -0.11 0.03 0.30 -0.51 4.01 3.72 1wmyA1 ILE 64 H -0.25 0.32 -0.38 -0.55 8.25 7.39 1wmyA1 ILE 64 HA -0.04 0.12 0.87 -0.75 4.18 4.37 1wmyA1 ILE 64 HB -0.14 0.10 0.11 -0.04 1.89 1.93 1wmyA1 ILE 64 HG12 0.05 -0.04 -0.03 -0.04 1.49 1.43 1wmyA1 ILE 64 HG13 0.01 -0.01 -0.19 -0.04 1.21 0.98 1wmyA1 ILE 64 HG23 0.19 -0.04 -0.12 -0.04 0.93 0.93 1wmyA1 ILE 64 HD13 0.11 -0.01 -0.01 -0.04 0.88 0.94 1wmyA1 ASP 65 H -0.31 0.65 0.13 -0.55 8.40 8.32 1wmyA1 ASP 65 HA 0.01 0.02 0.73 -0.75 4.63 4.63 1wmyA1 ASP 65 HB2 0.33 -0.05 -0.01 -0.04 2.71 2.94 1wmyA1 ASP 65 HB3 -0.18 0.09 0.07 -0.04 2.70 2.63 1wmyA1 SER 66 H -0.08 0.15 0.10 -0.55 8.46 8.09 1wmyA1 SER 66 HA -0.22 0.27 0.87 -0.75 4.49 4.66 1wmyA1 SER 66 HB2 -0.10 -0.05 0.11 -0.04 3.95 3.88 1wmyA1 SER 66 HB3 -0.11 0.10 -0.02 -0.04 3.93 3.85 1wmyA1 GLN 67 H -0.06 -0.01 -0.15 -0.55 8.47 7.71 1wmyA1 GLN 67 HA -0.08 0.06 0.53 -0.75 4.36 4.11 1wmyA1 GLN 67 HB2 0.02 -0.01 -0.06 -0.04 2.15 2.06 1wmyA1 GLN 67 HB3 -0.03 0.06 0.05 -0.04 2.02 2.07 1wmyA1 GLN 67 HG2 -0.02 0.01 0.01 -0.04 2.40 2.37 1wmyA1 GLN 67 HG3 0.00 -0.05 0.04 -0.04 2.39 2.35 1wmyA1 GLN 67 HE21 0.02 -0.01 0.00 -0.04 6.97 6.94 1wmyA1 GLN 67 HE22 0.00 -0.00 0.01 -0.04 7.69 7.66 1wmyA1 ALA 68 H -0.15 0.07 0.15 -0.55 8.40 7.92 1wmyA1 ALA 68 HA -0.99 0.06 0.54 -0.75 4.34 3.20 1wmyA1 ALA 68 HB3 -0.23 -0.01 0.10 -0.04 1.41 1.24 1wmyA1 GLY 69 H -0.22 0.18 0.24 -0.55 8.43 8.09 1wmyA1 GLY 69 HA2 0.07 -0.00 0.30 -0.51 4.01 3.87 1wmyA1 GLY 69 HA3 0.11 0.14 0.50 -0.51 4.01 4.25 1wmyA1 GLN 70 H 0.05 0.17 0.25 -0.55 8.47 8.39 1wmyA1 GLN 70 HA 0.30 0.24 0.89 -0.75 4.36 5.04 1wmyA1 GLN 70 HB2 -0.26 -0.04 0.03 -0.04 2.15 1.84 1wmyA1 GLN 70 HB3 -0.18 0.09 0.03 -0.04 2.02 1.92 1wmyA1 GLN 70 HG2 0.00 -0.01 -0.11 -0.04 2.40 2.24 1wmyA1 GLN 70 HG3 0.17 0.00 -0.07 -0.04 2.39 2.44 1wmyA1 GLN 70 HE21 -0.01 0.02 0.01 -0.04 6.97 6.95 1wmyA1 GLN 70 HE22 -0.13 0.06 -0.00 -0.04 7.69 7.58 1wmyA1 LEU 71 H -0.37 0.51 0.20 -0.55 8.37 8.16 1wmyA1 LEU 71 HA -0.58 0.19 0.74 -0.75 4.35 3.95 1wmyA1 LEU 71 HB2 -2.63 0.03 -0.19 -0.04 1.64 -1.18 1wmyA1 LEU 71 HB3 -1.00 -0.07 0.07 -0.04 1.64 0.59 1wmyA1 LEU 71 HG -0.49 0.21 -0.29 -0.04 1.64 1.03 1wmyA1 LEU 71 HD13 -0.74 -0.01 -0.30 -0.04 0.93 -0.16 1wmyA1 LEU 71 HD23 -0.72 -0.02 -0.13 -0.04 0.89 -0.02 1wmyA1 TRP 72 H -0.10 0.85 0.29 -0.55 7.97 8.45 1wmyA1 TRP 72 HA 0.08 0.09 0.61 -0.75 4.62 4.65 1wmyA1 TRP 72 HB2 -0.02 -0.03 0.19 -0.04 3.23 3.33 1wmyA1 TRP 72 HB3 0.03 0.03 0.09 -0.04 3.23 3.34 1wmyA1 TRP 72 HD1 -0.01 0.08 -0.22 -0.04 7.22 7.03 1wmyA1 TRP 72 HE1 0.05 0.42 0.00 -0.04 10.20 10.63 1wmyA1 TRP 72 HE3 0.37 0.37 -0.04 -0.04 7.59 8.25 1wmyA1 TRP 72 HZ2 0.11 0.22 -0.35 -0.04 7.44 7.39 1wmyA1 TRP 72 HZ3 0.20 0.09 -0.31 -0.04 7.13 7.07 1wmyA1 TRP 72 HH2 0.17 -0.03 -0.15 -0.04 7.19 7.15 1wmyA1 ILE 73 H 0.37 0.52 0.38 -0.55 8.25 8.97 1wmyA1 ILE 73 HA 0.05 0.14 0.66 -0.75 4.18 4.28 1wmyA1 ILE 73 HB 0.11 0.10 0.10 -0.04 1.89 2.15 1wmyA1 ILE 73 HG12 -0.01 0.06 -0.41 -0.04 1.49 1.10 1wmyA1 ILE 73 HG13 0.09 -0.19 -0.26 -0.04 1.21 0.82 1wmyA1 ILE 73 HG23 -0.47 0.03 -0.16 -0.04 0.93 0.28 1wmyA1 ILE 73 HD13 -0.71 -0.00 -0.16 -0.04 0.88 -0.04 1wmyA1 GLY 74 H 0.31 0.75 0.05 -0.55 8.43 9.00 1wmyA1 GLY 74 HA2 0.26 0.09 0.25 -0.51 4.01 4.09 1wmyA1 GLY 74 HA3 0.32 0.01 0.24 -0.51 4.01 4.06 1wmyA1 LEU 75 H 0.40 0.32 -0.44 -0.55 8.37 8.10 1wmyA1 LEU 75 HA 0.01 0.34 0.86 -0.75 4.35 4.81 1wmyA1 LEU 75 HB2 -0.70 -0.03 -0.07 -0.04 1.64 0.79 1wmyA1 LEU 75 HB3 -0.17 -0.10 0.04 -0.04 1.64 1.37 1wmyA1 LEU 75 HG 0.03 -0.02 -0.11 -0.04 1.64 1.50 1wmyA1 LEU 75 HD13 -1.42 0.04 -0.24 -0.04 0.93 -0.73 1wmyA1 LEU 75 HD23 -0.65 -0.01 -0.11 -0.04 0.89 0.08 1wmyA1 TYR 76 H 0.31 0.52 0.40 -0.55 8.29 8.97 1wmyA1 TYR 76 HA 0.00 0.19 0.67 -0.75 4.56 4.67 1wmyA1 TYR 76 HB2 -0.52 0.06 0.26 -0.04 3.06 2.82 1wmyA1 TYR 76 HB3 -0.45 0.08 -0.13 -0.04 2.98 2.44 1wmyA1 TYR 76 HD2 0.02 0.06 -0.01 -0.04 7.15 7.18 1wmyA1 TYR 76 HE2 0.27 0.04 -0.13 -0.04 6.85 6.98 1wmyA1 ASP 77 H -0.45 0.41 0.19 -0.55 8.40 8.01 1wmyA1 ASP 77 HA -0.53 0.29 0.83 -0.75 4.63 4.46 1wmyA1 ASP 77 HB2 -0.70 0.23 -0.09 -0.04 2.71 2.10 1wmyA1 ASP 77 HB3 -1.95 -0.04 -0.36 -0.04 2.70 0.31 1wmyA1 LYS 78 H -0.44 0.14 -0.04 -0.55 8.42 7.53 1wmyA1 LYS 78 HA -0.33 0.09 0.48 -0.75 4.32 3.82 1wmyA1 LYS 78 HB2 -0.14 -0.03 0.08 -0.04 1.87 1.74 1wmyA1 LYS 78 HB3 -0.21 -0.00 0.03 -0.04 1.79 1.56 1wmyA1 LYS 78 HG2 -0.48 0.05 -0.16 -0.04 1.46 0.83 1wmyA1 LYS 78 HG3 -0.25 0.03 -0.00 -0.04 1.46 1.19 1wmyA1 LYS 78 HD2 -0.01 0.03 -0.02 -0.04 1.69 1.65 1wmyA1 LYS 78 HD3 0.05 -0.05 -0.01 -0.04 1.68 1.63 1wmyA1 LYS 78 HE2 0.43 -0.03 -0.02 -0.04 2.99 3.33 1wmyA1 LYS 78 HE3 0.21 0.04 -0.04 -0.04 2.99 3.16 1wmyA1 TYR 79 H -0.22 0.07 -0.14 -0.55 8.29 7.44 1wmyA1 TYR 79 HA -0.10 0.14 0.64 -0.75 4.56 4.48 1wmyA1 TYR 79 HB2 -0.19 -0.01 0.04 -0.04 3.06 2.86 1wmyA1 TYR 79 HB3 -0.09 0.05 -0.04 -0.04 2.98 2.86 1wmyA1 TYR 79 HD2 -0.13 -0.01 0.01 -0.04 7.15 6.98 1wmyA1 TYR 79 HE2 0.16 0.00 -0.02 -0.04 6.85 6.95 1wmyA1 ASN 80 H -0.16 0.05 -0.32 -0.55 8.53 7.55 1wmyA1 ASN 80 HA -0.08 0.16 0.75 -0.75 4.76 4.83 1wmyA1 ASN 80 HB2 -0.09 0.03 0.10 -0.04 2.88 2.88 1wmyA1 ASN 80 HB3 -0.07 0.04 -0.00 -0.04 2.79 2.71 1wmyA1 ASN 80 HD21 0.01 0.03 -0.16 -0.04 7.03 6.87 1wmyA1 ASN 80 HD22 0.01 -0.11 -0.24 -0.04 7.74 7.35 1wmyA1 GLU 81 H -0.14 0.15 0.00 -0.55 8.60 8.07 1wmyA1 GLU 81 HA -0.29 0.09 0.29 -0.75 4.29 3.63 1wmyA1 GLU 81 HB2 -0.16 0.06 0.08 -0.04 2.09 2.03 1wmyA1 GLU 81 HB3 -0.12 -0.00 0.11 -0.04 1.99 1.94 1wmyA1 GLU 81 HG2 -0.11 0.01 -0.04 -0.04 2.34 2.16 1wmyA1 GLU 81 HG3 -0.12 0.02 -0.25 -0.04 2.34 1.94 1wmyA1 GLY 82 H -0.36 0.07 0.14 -0.55 8.43 7.73 1wmyA1 GLY 82 HA2 -0.08 -0.03 0.33 -0.51 4.01 3.72 1wmyA1 GLY 82 HA3 -0.09 0.13 0.45 -0.51 4.01 4.00 1wmyA1 ASP 83 H -0.21 0.60 -0.40 -0.55 8.40 7.84 1wmyA1 ASP 83 HA 0.03 0.11 0.79 -0.75 4.63 4.81 1wmyA1 ASP 83 HB2 -0.09 0.06 0.13 -0.04 2.71 2.76 1wmyA1 ASP 83 HB3 -0.03 -0.02 0.05 -0.04 2.70 2.66 1wmyA1 PHE 84 H 0.33 0.16 -0.09 -0.55 8.34 8.18 1wmyA1 PHE 84 HA -0.09 0.16 0.29 -0.75 4.62 4.23 1wmyA1 PHE 84 HB2 0.16 0.03 0.02 -0.04 3.15 3.32 1wmyA1 PHE 84 HB3 -0.04 -0.03 -0.10 -0.04 3.06 2.85 1wmyA1 PHE 84 HD2 0.06 0.05 -0.23 -0.04 7.28 7.11 1wmyA1 PHE 84 HE2 -0.09 0.01 -0.25 -0.04 7.38 7.02 1wmyA1 PHE 84 HZ -0.07 -0.02 -0.11 -0.04 7.32 7.08 1wmyA1 ILE 85 H -0.03 0.50 0.43 -0.55 8.25 8.60 1wmyA1 ILE 85 HA -0.02 0.14 0.84 -0.75 4.18 4.37 1wmyA1 ILE 85 HB 0.10 0.06 0.06 -0.04 1.89 2.08 1wmyA1 ILE 85 HG12 -0.27 0.07 0.15 -0.04 1.49 1.40 1wmyA1 ILE 85 HG13 -0.02 -0.07 -0.11 -0.04 1.21 0.97 1wmyA1 ILE 85 HG23 -0.00 0.03 -0.13 -0.04 0.93 0.79 1wmyA1 ILE 85 HD13 -0.08 -0.00 -0.05 -0.04 0.88 0.71 1wmyA1 TRP 86 H 0.28 0.29 0.14 -0.55 7.97 8.13 1wmyA1 TRP 86 HA 0.23 0.32 0.89 -0.75 4.62 5.30 1wmyA1 TRP 86 HB2 0.18 0.20 0.07 -0.04 3.23 3.64 1wmyA1 TRP 86 HB3 0.15 -0.13 0.02 -0.04 3.23 3.22 1wmyA1 TRP 86 HD1 0.24 0.22 -0.56 -0.04 7.22 7.07 1wmyA1 TRP 86 HE1 0.03 0.04 -0.08 -0.04 10.20 10.16 1wmyA1 TRP 86 HE3 0.07 0.09 -0.29 -0.04 7.59 7.43 1wmyA1 TRP 86 HZ2 0.19 0.28 0.04 -0.04 7.44 7.90 1wmyA1 TRP 86 HZ3 -0.16 -0.03 -0.09 -0.04 7.13 6.81 1wmyA1 TRP 86 HH2 -0.61 0.03 -0.06 -0.04 7.19 6.51 1wmyA1 THR 87 H 0.45 0.54 0.32 -0.55 8.28 9.04 1wmyA1 THR 87 HA 0.38 0.08 0.38 -0.75 4.39 4.48 1wmyA1 THR 87 HB 0.13 0.03 0.03 -0.04 4.32 4.48 1wmyA1 THR 87 HG23 -0.46 0.03 0.03 -0.04 1.22 0.77 1wmyA1 ASP 88 H 0.25 0.05 -0.21 -0.55 8.40 7.94 1wmyA1 ASP 88 HA 0.12 0.20 0.61 -0.75 4.63 4.82 1wmyA1 ASP 88 HB2 0.04 0.05 0.10 -0.04 2.71 2.86 1wmyA1 ASP 88 HB3 0.05 0.06 0.01 -0.04 2.70 2.77 1wmyA1 GLY 89 H 0.26 0.44 -0.61 -0.55 8.43 7.97 1wmyA1 GLY 89 HA2 0.18 0.05 0.27 -0.51 4.01 3.99 1wmyA1 GLY 89 HA3 0.13 0.10 0.52 -0.51 4.01 4.24 1wmyA1 SER 90 H 0.22 -0.07 -0.56 -0.55 8.46 7.50 1wmyA1 SER 90 HA 0.15 0.11 0.51 -0.75 4.49 4.51 1wmyA1 SER 90 HB2 0.04 0.02 -0.00 -0.04 3.95 3.97 1wmyA1 SER 90 HB3 0.06 0.04 -0.04 -0.04 3.93 3.95 1wmyA1 LYS 91 H 0.22 0.09 0.12 -0.55 8.42 8.30 1wmyA1 LYS 91 HA 0.28 0.09 0.38 -0.75 4.32 4.31 1wmyA1 LYS 91 HB2 0.21 -0.05 -0.02 -0.04 1.87 1.97 1wmyA1 LYS 91 HB3 0.19 0.09 -0.05 -0.04 1.79 1.99 1wmyA1 LYS 91 HG2 0.13 0.04 0.02 -0.04 1.46 1.60 1wmyA1 LYS 91 HG3 0.14 0.00 0.06 -0.04 1.46 1.62 1wmyA1 LYS 91 HD2 0.08 0.02 0.01 -0.04 1.69 1.76 1wmyA1 LYS 91 HD3 0.09 -0.03 0.02 -0.04 1.68 1.72 1wmyA1 LYS 91 HE2 0.13 -0.02 -0.06 -0.04 2.99 3.00 1wmyA1 LYS 91 HE3 0.10 0.03 -0.02 -0.04 2.99 3.07 1wmyA1 VAL 92 H 0.26 0.17 0.16 -0.55 8.24 8.27 1wmyA1 VAL 92 HA 0.63 0.04 0.53 -0.75 4.13 4.57 1wmyA1 VAL 92 HB 0.13 0.02 0.17 -0.04 2.12 2.41 1wmyA1 VAL 92 HG13 0.17 0.03 -0.19 -0.04 0.97 0.94 1wmyA1 VAL 92 HG23 -0.32 0.03 -0.06 -0.04 0.95 0.56 1wmyA1 GLY 93 H 0.47 0.14 0.10 -0.55 8.43 8.60 1wmyA1 GLY 93 HA2 0.20 0.18 0.74 -0.51 4.01 4.62 1wmyA1 GLY 93 HA3 0.27 -0.03 0.37 -0.51 4.01 4.11 1wmyA1 TYR 94 H 0.40 0.11 0.13 -0.55 8.29 8.37 1wmyA1 TYR 94 HA 0.05 0.04 0.47 -0.75 4.56 4.36 1wmyA1 TYR 94 HB2 0.13 0.08 -0.15 -0.04 3.06 3.08 1wmyA1 TYR 94 HB3 0.21 0.04 -0.09 -0.04 2.98 3.09 1wmyA1 TYR 94 HD2 0.16 0.05 -0.27 -0.04 7.15 7.05 1wmyA1 TYR 94 HE2 0.00 0.00 -0.18 -0.04 6.85 6.64 1wmyA1 THR 95 H -0.59 0.23 0.21 -0.55 8.28 7.59 1wmyA1 THR 95 HA -1.14 0.13 0.39 -0.75 4.39 3.02 1wmyA1 THR 95 HB -0.91 -0.12 0.10 -0.04 4.32 3.35 1wmyA1 THR 95 HG23 0.10 0.06 -0.18 -0.04 1.22 1.16 1wmyA1 LYS 96 H -3.04 0.15 -0.05 -0.55 8.42 4.93 1wmyA1 LYS 96 HA -0.77 0.18 0.47 -0.75 4.32 3.45 1wmyA1 LYS 96 HB2 -0.92 -0.02 -0.19 -0.04 1.87 0.71 1wmyA1 LYS 96 HB3 -1.36 0.01 0.10 -0.04 1.79 0.50 1wmyA1 LYS 96 HG2 -0.41 0.01 -0.03 -0.04 1.46 0.99 1wmyA1 LYS 96 HG3 -0.35 0.01 0.03 -0.04 1.46 1.11 1wmyA1 LYS 96 HD2 -0.15 -0.05 -0.08 -0.04 1.69 1.37 1wmyA1 LYS 96 HD3 -0.35 0.03 -0.19 -0.04 1.68 1.13 1wmyA1 LYS 96 HE2 -0.25 0.13 -0.13 -0.04 2.99 2.70 1wmyA1 LYS 96 HE3 -0.22 -0.01 -0.06 -0.04 2.99 2.66 1wmyA1 TRP 97 H -0.50 0.14 -0.03 -0.55 7.97 7.04 1wmyA1 TRP 97 HA -0.05 -0.01 0.53 -0.75 4.62 4.34 1wmyA1 TRP 97 HB2 -0.15 -0.02 0.08 -0.04 3.23 3.10 1wmyA1 TRP 97 HB3 -0.06 0.28 -0.11 -0.04 3.23 3.30 1wmyA1 TRP 97 HD1 -0.12 0.03 0.01 -0.04 7.22 7.09 1wmyA1 TRP 97 HE1 -0.02 0.04 -0.02 -0.04 10.20 10.16 1wmyA1 TRP 97 HE3 0.10 0.21 -0.26 -0.04 7.59 7.60 1wmyA1 TRP 97 HZ2 -0.77 0.01 -0.09 -0.04 7.44 6.55 1wmyA1 TRP 97 HZ3 -0.03 -0.06 -0.56 -0.04 7.13 6.43 1wmyA1 TRP 97 HH2 -1.20 -0.04 -0.20 -0.04 7.19 5.71 1wmyA1 ALA 98 H 0.27 0.48 0.28 -0.55 8.40 8.88 1wmyA1 ALA 98 HA 0.02 0.02 0.51 -0.75 4.34 4.13 1wmyA1 ALA 98 HB3 0.10 -0.00 -0.03 -0.04 1.41 1.44 1wmyA1 GLY 99 H 0.01 0.07 0.13 -0.55 8.43 8.10 1wmyA1 GLY 99 HA2 0.01 0.05 0.44 -0.51 4.01 4.00 1wmyA1 GLY 99 HA3 0.00 0.03 0.33 -0.51 4.01 3.86 1wmyA1 GLY 100 H -0.00 0.16 0.19 -0.55 8.43 8.23 1wmyA1 GLY 100 HA2 -0.01 0.02 0.29 -0.51 4.01 3.80 1wmyA1 GLY 100 HA3 0.01 0.06 0.40 -0.51 4.01 3.97 1wmyA1 GLN 101 H 0.01 0.49 -0.21 -0.55 8.47 8.21 1wmyA1 GLN 101 HA -0.10 -0.03 0.74 -0.75 4.36 4.21 1wmyA1 GLN 101 HB2 0.24 0.16 0.02 -0.04 2.15 2.53 1wmyA1 GLN 101 HB3 0.10 -0.22 0.11 -0.04 2.02 1.97 1wmyA1 GLN 101 HG2 0.08 0.18 -0.42 -0.04 2.40 2.20 1wmyA1 GLN 101 HG3 0.18 0.02 0.04 -0.04 2.39 2.59 1wmyA1 GLN 101 HE21 0.03 -0.05 -0.02 -0.04 6.97 6.89 1wmyA1 GLN 101 HE22 0.04 0.09 -0.12 -0.04 7.69 7.66 1wmyA1 PRO 102 HA -0.31 -0.07 0.43 -0.51 4.44 3.98 1wmyA1 PRO 102 HB2 -0.28 -0.01 -0.01 -0.04 2.28 1.93 1wmyA1 PRO 102 HB3 -1.61 -0.01 0.01 -0.04 2.02 0.38 1wmyA1 PRO 102 HG2 -0.42 0.07 0.09 -0.04 2.03 1.73 1wmyA1 PRO 102 HG3 -1.44 0.03 0.04 -0.04 2.03 0.62 1wmyA1 PRO 102 HD2 -0.73 0.14 0.24 -0.04 3.68 3.28 1wmyA1 PRO 102 HD3 -2.54 0.08 0.25 -0.04 3.65 1.40 1wmyA1 ASP 103 H -0.01 0.03 0.24 -0.55 8.40 8.10 1wmyA1 ASP 103 HA -0.04 0.29 0.79 -0.75 4.63 4.92 1wmyA1 ASP 103 HB2 0.07 -0.01 0.14 -0.04 2.71 2.87 1wmyA1 ASP 103 HB3 0.01 0.40 0.12 -0.04 2.70 3.19 1wmyA1 ASN 104 H 0.05 0.00 0.01 -0.55 8.53 8.05 1wmyA1 ASN 104 HA 0.05 0.06 0.35 -0.75 4.76 4.48 1wmyA1 ASN 104 HB2 -0.03 0.02 -0.18 -0.04 2.88 2.64 1wmyA1 ASN 104 HB3 -0.03 0.16 0.09 -0.04 2.79 2.97 1wmyA1 ASN 104 HD21 -0.10 0.12 -0.11 -0.04 7.03 6.90 1wmyA1 ASN 104 HD22 -0.08 0.05 0.01 -0.04 7.74 7.69 1wmyA1 TRP 105 H 0.28 0.02 -0.18 -0.55 7.97 7.54 1wmyA1 TRP 105 HA -0.00 0.12 0.30 -0.75 4.62 4.29 1wmyA1 TRP 105 HB2 0.02 0.03 0.06 -0.04 3.23 3.30 1wmyA1 TRP 105 HB3 0.03 -0.03 0.04 -0.04 3.23 3.23 1wmyA1 TRP 105 HD1 0.01 0.04 0.04 -0.04 7.22 7.27 1wmyA1 TRP 105 HE1 0.01 0.03 0.01 -0.04 10.20 10.21 1wmyA1 TRP 105 HE3 0.04 -0.07 -0.19 -0.04 7.59 7.32 1wmyA1 TRP 105 HZ2 0.02 0.02 -0.02 -0.04 7.44 7.43 1wmyA1 TRP 105 HZ3 0.04 -0.01 -0.07 -0.04 7.13 7.05 1wmyA1 TRP 105 HH2 0.03 0.02 -0.03 -0.04 7.19 7.17 1wmyA1 ASN 106 H -0.89 0.17 0.19 -0.55 8.53 7.45 1wmyA1 ASN 106 HA -0.68 0.05 0.33 -0.75 4.76 3.71 1wmyA1 ASN 106 HB2 -2.60 -0.05 -0.14 -0.04 2.88 0.04 1wmyA1 ASN 106 HB3 -0.63 0.10 0.03 -0.04 2.79 2.25 1wmyA1 ASN 106 HD21 -0.18 0.01 0.02 -0.04 7.03 6.84 1wmyA1 ASN 106 HD22 -0.21 -0.02 0.01 -0.04 7.74 7.47 1wmyA1 ASN 107 H -0.21 0.27 -0.10 -0.55 8.53 7.94 1wmyA1 ASN 107 HA -0.11 0.09 0.28 -0.75 4.76 4.27 1wmyA1 ASN 107 HB2 -0.13 -0.05 -0.05 -0.04 2.88 2.61 1wmyA1 ASN 107 HB3 -0.12 0.09 0.11 -0.04 2.79 2.82 1wmyA1 ASN 107 HD21 -0.08 -0.01 0.04 -0.04 7.03 6.94 1wmyA1 ASN 107 HD22 -0.08 0.00 0.04 -0.04 7.74 7.66 1wmyA1 ALA 108 H -0.06 0.35 -0.63 -0.55 8.40 7.51 1wmyA1 ALA 108 HA -0.06 0.20 0.91 -0.75 4.34 4.63 1wmyA1 ALA 108 HB3 -0.02 0.01 -0.04 -0.04 1.41 1.32 1wmyA1 GLU 109 H -0.00 0.15 -0.17 -0.55 8.60 8.03 1wmyA1 GLU 109 HA 0.07 0.20 0.70 -0.75 4.29 4.50 1wmyA1 GLU 109 HB2 0.13 -0.20 0.05 -0.04 2.09 2.03 1wmyA1 GLU 109 HB3 0.18 0.00 -0.45 -0.04 1.99 1.68 1wmyA1 GLU 109 HG2 0.27 0.02 -0.32 -0.04 2.34 2.27 1wmyA1 GLU 109 HG3 0.29 0.24 -0.31 -0.04 2.34 2.51 1wmyA1 ASP 110 H -0.40 0.24 0.10 -0.55 8.40 7.80 1wmyA1 ASP 110 HA -0.27 0.21 0.91 -0.75 4.63 4.72 1wmyA1 ASP 110 HB2 -1.01 0.05 -0.01 -0.04 2.71 1.71 1wmyA1 ASP 110 HB3 -0.62 -0.22 0.02 -0.04 2.70 1.83 1wmyA1 TYR 111 H 0.04 0.27 0.06 -0.55 8.29 8.11 1wmyA1 TYR 111 HA -0.45 0.29 1.18 -0.75 4.56 4.83 1wmyA1 TYR 111 HB2 -0.12 0.02 0.01 -0.04 3.06 2.92 1wmyA1 TYR 111 HB3 -1.18 0.10 0.01 -0.04 2.98 1.87 1wmyA1 TYR 111 HD2 -1.26 0.10 -0.16 -0.04 7.15 5.78 1wmyA1 TYR 111 HE2 -0.39 -0.02 -0.02 -0.04 6.85 6.38 1wmyA1 GLY 112 H 0.17 0.76 0.38 -0.55 8.43 9.20 1wmyA1 GLY 112 HA2 0.27 0.20 0.60 -0.51 4.01 4.57 1wmyA1 GLY 112 HA3 0.08 -0.05 0.31 -0.51 4.01 3.84 1wmyA1 GLN 113 H 0.16 0.47 0.38 -0.55 8.47 8.94 1wmyA1 GLN 113 HA 0.10 0.15 0.79 -0.75 4.36 4.64 1wmyA1 GLN 113 HB2 -0.23 0.01 -0.17 -0.04 2.15 1.72 1wmyA1 GLN 113 HB3 -0.06 0.00 -0.32 -0.04 2.02 1.60 1wmyA1 GLN 113 HG2 0.17 0.12 -0.08 -0.04 2.40 2.57 1wmyA1 GLN 113 HG3 0.08 -0.02 -0.29 -0.04 2.39 2.12 1wmyA1 GLN 113 HE21 -0.56 -0.02 -0.18 -0.04 6.97 6.17 1wmyA1 GLN 113 HE22 -1.41 0.04 -0.25 -0.04 7.69 6.03 1wmyA1 PHE 114 H 0.03 0.51 0.25 -0.55 8.34 8.57 1wmyA1 PHE 114 HA 0.24 0.23 0.57 -0.75 4.62 4.89 1wmyA1 PHE 114 HB2 -0.03 -0.15 0.07 -0.04 3.15 3.00 1wmyA1 PHE 114 HB3 0.55 0.21 -0.01 -0.04 3.06 3.76 1wmyA1 PHE 114 HD2 0.29 -0.07 -0.11 -0.04 7.28 7.35 1wmyA1 PHE 114 HE2 0.15 -0.09 -0.10 -0.04 7.38 7.30 1wmyA1 PHE 114 HZ 0.28 -0.10 -0.05 -0.04 7.32 7.40 1wmyA1 ARG 115 H 0.30 0.71 0.08 -0.55 8.46 8.99 1wmyA1 ARG 115 HA 0.32 0.10 0.77 -0.75 4.34 4.77 1wmyA1 ARG 115 HB2 0.13 0.12 0.08 -0.04 1.90 2.19 1wmyA1 ARG 115 HB3 0.09 -0.20 0.10 -0.04 1.80 1.76 1wmyA1 ARG 115 HG2 0.14 -0.03 -0.00 -0.04 1.67 1.74 1wmyA1 ARG 115 HG3 0.17 0.11 -0.06 -0.04 1.67 1.86 1wmyA1 ARG 115 HD2 0.06 0.01 -0.07 -0.04 3.22 3.18 1wmyA1 ARG 115 HD3 0.05 -0.05 -0.02 -0.04 3.22 3.15 1wmyA1 HIS 116 H 0.49 0.21 0.21 -0.55 8.41 8.77 1wmyA1 HIS 116 HA 0.09 0.14 0.51 -0.75 4.63 4.61 1wmyA1 HIS 116 HB2 -0.26 0.09 0.10 -0.04 3.26 3.15 1wmyA1 HIS 116 HB3 0.12 0.24 0.19 -0.04 3.20 3.71 1wmyA1 HIS 116 HD2 -0.05 0.06 -0.10 -0.04 6.97 6.84 1wmyA1 HIS 116 HE1 0.03 0.01 0.01 -0.04 7.75 7.76 1wmyA1 THR 117 H -0.13 -0.01 -0.28 -0.55 8.28 7.32 1wmyA1 THR 117 HA -0.15 0.19 0.77 -0.75 4.39 4.45 1wmyA1 THR 117 HB -0.14 -0.01 0.07 -0.04 4.32 4.19 1wmyA1 THR 117 HG23 -0.56 0.01 -0.03 -0.04 1.22 0.60 1wmyA1 GLU 118 H -0.11 0.18 0.13 -0.55 8.60 8.25 1wmyA1 GLU 118 HA -0.14 0.07 0.33 -0.75 4.29 3.79 1wmyA1 GLU 118 HB2 -0.12 0.03 -0.01 -0.04 2.09 1.96 1wmyA1 GLU 118 HB3 -0.12 0.06 0.13 -0.04 1.99 2.02 1wmyA1 GLU 118 HG2 -0.08 0.06 0.05 -0.04 2.34 2.33 1wmyA1 GLU 118 HG3 -0.09 -0.10 -0.11 -0.04 2.34 2.01 1wmyA1 GLY 119 H -0.43 0.13 -0.12 -0.55 8.43 7.46 1wmyA1 GLY 119 HA2 -1.24 0.04 0.22 -0.51 4.01 2.52 1wmyA1 GLY 119 HA3 -0.47 0.03 0.34 -0.51 4.01 3.40 1wmyA1 GLY 120 H -0.56 0.29 -0.65 -0.55 8.43 6.97 1wmyA1 GLY 120 HA2 0.13 0.49 0.29 -0.51 4.01 4.42 1wmyA1 GLY 120 HA3 -0.35 -0.01 0.43 -0.51 4.01 3.58 1wmyA1 ALA 121 H -0.15 0.22 -0.01 -0.55 8.40 7.91 1wmyA1 ALA 121 HA -0.18 0.16 0.40 -0.75 4.34 3.97 1wmyA1 ALA 121 HB3 -0.06 -0.01 0.05 -0.04 1.41 1.35 1wmyA1 TRP 122 H -0.00 0.60 0.37 -0.55 7.97 8.40 1wmyA1 TRP 122 HA 0.08 0.33 0.54 -0.75 4.62 4.83 1wmyA1 TRP 122 HB2 -0.49 -0.15 -0.06 -0.04 3.23 2.49 1wmyA1 TRP 122 HB3 -0.47 -0.01 -0.06 -0.04 3.23 2.64 1wmyA1 TRP 122 HD1 -0.16 0.29 -0.05 -0.04 7.22 7.25 1wmyA1 TRP 122 HE1 -0.09 0.05 -0.07 -0.04 10.20 10.04 1wmyA1 TRP 122 HE3 -2.22 0.03 -0.11 -0.04 7.59 5.25 1wmyA1 TRP 122 HZ2 0.40 -0.02 -0.17 -0.04 7.44 7.62 1wmyA1 TRP 122 HZ3 -0.59 0.09 -0.01 -0.04 7.13 6.59 1wmyA1 TRP 122 HH2 0.33 0.30 -0.06 -0.04 7.19 7.72 1wmyA1 ASN 123 H 0.32 0.70 0.39 -0.55 8.53 9.39 1wmyA1 ASN 123 HA 0.39 0.07 0.76 -0.75 4.76 5.22 1wmyA1 ASN 123 HB2 0.19 0.03 -0.05 -0.04 2.88 3.01 1wmyA1 ASN 123 HB3 0.19 0.02 -0.01 -0.04 2.79 2.95 1wmyA1 ASN 123 HD21 0.09 0.00 -0.08 -0.04 7.03 7.00 1wmyA1 ASN 123 HD22 0.10 -0.04 -0.19 -0.04 7.74 7.57 1wmyA1 ASP 124 H 0.25 0.06 0.17 -0.55 8.40 8.33 1wmyA1 ASP 124 HA 0.34 0.34 0.83 -0.75 4.63 5.38 1wmyA1 ASP 124 HB2 0.27 0.03 -0.16 -0.04 2.71 2.81 1wmyA1 ASP 124 HB3 0.20 0.03 -0.05 -0.04 2.70 2.85 1wmyA1 ASN 125 H 0.35 0.67 0.30 -0.55 8.53 9.31 1wmyA1 ASN 125 HA 0.25 0.13 0.81 -0.75 4.76 5.20 1wmyA1 ASN 125 HB2 0.23 0.03 -0.35 -0.04 2.88 2.74 1wmyA1 ASN 125 HB3 0.52 0.08 -0.04 -0.04 2.79 3.32 1wmyA1 ASN 125 HD21 0.06 0.01 -0.01 -0.04 7.03 7.04 1wmyA1 ASN 125 HD22 0.04 0.03 -0.11 -0.04 7.74 7.66 1wmyA1 SER 126 H 0.33 0.12 0.20 -0.55 8.46 8.56 1wmyA1 SER 126 HA 0.24 0.17 0.77 -0.75 4.49 4.92 1wmyA1 SER 126 HB2 0.19 0.09 0.25 -0.04 3.95 4.45 1wmyA1 SER 126 HB3 0.26 0.08 0.07 -0.04 3.93 4.30 1wmyA1 ALA 127 H 0.25 0.28 0.25 -0.55 8.40 8.63 1wmyA1 ALA 127 HA -0.01 0.04 0.53 -0.75 4.34 4.15 1wmyA1 ALA 127 HB3 0.18 0.03 0.14 -0.04 1.41 1.72 1wmyA1 ALA 128 H 0.18 -0.01 -0.25 -0.55 8.40 7.78 1wmyA1 ALA 128 HA 0.10 0.24 0.96 -0.75 4.34 4.90 1wmyA1 ALA 128 HB3 0.11 0.01 0.04 -0.04 1.41 1.53 1wmyA1 ALA 129 H 0.28 0.09 -0.19 -0.55 8.40 8.03 1wmyA1 ALA 129 HA 0.18 0.07 0.51 -0.75 4.34 4.35 1wmyA1 ALA 129 HB3 0.35 0.02 0.06 -0.04 1.41 1.79 1wmyA1 GLN 130 H 0.14 0.16 0.19 -0.55 8.47 8.41 1wmyA1 GLN 130 HA 0.37 0.36 0.83 -0.75 4.36 5.17 1wmyA1 GLN 130 HB2 0.10 -0.03 0.04 -0.04 2.15 2.21 1wmyA1 GLN 130 HB3 0.12 -0.03 -0.09 -0.04 2.02 1.99 1wmyA1 GLN 130 HG2 0.17 0.07 -0.44 -0.04 2.40 2.16 1wmyA1 GLN 130 HG3 0.11 0.04 -0.16 -0.04 2.39 2.34 1wmyA1 GLN 130 HE21 0.06 0.06 -0.10 -0.04 6.97 6.95 1wmyA1 GLN 130 HE22 0.09 -0.07 -0.16 -0.04 7.69 7.51 1wmyA1 ALA 131 H 0.25 0.67 0.42 -0.55 8.40 9.19 1wmyA1 ALA 131 HA -0.15 0.02 0.56 -0.75 4.34 4.01 1wmyA1 ALA 131 HB3 -1.14 0.04 -0.15 -0.04 1.41 0.12 1wmyA1 LYS 132 H -0.10 0.35 0.28 -0.55 8.42 8.41 1wmyA1 LYS 132 HA 0.11 0.36 0.76 -0.75 4.32 4.80 1wmyA1 LYS 132 HB2 -0.05 0.00 0.10 -0.04 1.87 1.88 1wmyA1 LYS 132 HB3 0.09 0.11 0.25 -0.04 1.79 2.20 1wmyA1 LYS 132 HG2 0.12 -0.02 0.08 -0.04 1.46 1.60 1wmyA1 LYS 132 HG3 0.39 0.03 -0.04 -0.04 1.46 1.80 1wmyA1 LYS 132 HD2 0.09 -0.08 -0.20 -0.04 1.69 1.46 1wmyA1 LYS 132 HD3 0.08 -0.01 -0.49 -0.04 1.68 1.21 1wmyA1 LYS 132 HE2 0.08 -0.04 -0.16 -0.04 2.99 2.84 1wmyA1 LYS 132 HE3 0.11 0.00 -0.10 -0.04 2.99 2.96 1wmyA1 TYR 133 H -0.17 0.53 0.41 -0.55 8.29 8.52 1wmyA1 TYR 133 HA -0.04 0.12 0.88 -0.75 4.56 4.76 1wmyA1 TYR 133 HB2 0.03 -0.02 0.07 -0.04 3.06 3.10 1wmyA1 TYR 133 HB3 0.20 0.06 -0.21 -0.04 2.98 2.99 1wmyA1 TYR 133 HD2 -0.00 0.05 -0.12 -0.04 7.15 7.04 1wmyA1 TYR 133 HE2 -0.32 0.02 -0.10 -0.04 6.85 6.41 1wmyA1 MET 134 H 0.11 0.34 0.26 -0.55 8.47 8.63 1wmyA1 MET 134 HA 0.01 0.28 1.02 -0.75 4.52 5.07 1wmyA1 MET 134 HB2 -0.04 0.00 -0.13 -0.04 2.15 1.94 1wmyA1 MET 134 HB3 -0.07 0.01 0.11 -0.04 2.03 2.04 1wmyA1 MET 134 HG2 0.08 -0.07 -0.10 -0.04 2.63 2.51 1wmyA1 MET 134 HG3 0.16 0.17 -0.26 -0.04 2.56 2.59 1wmyA1 MET 134 HE3 -0.19 0.00 -0.06 -0.04 2.10 1.81 1wmyA1 CYS 135 H 0.07 0.69 0.38 -0.55 8.50 9.09 1wmyA1 CYS 135 HA 0.14 0.21 0.92 -0.75 4.58 5.10 1wmyA1 CYS 135 HB2 0.13 0.01 0.05 -0.04 2.97 3.11 1wmyA1 CYS 135 HB3 0.32 0.02 0.07 -0.04 2.97 3.34 1wmyA1 LYS 136 H 0.14 0.58 0.35 -0.55 8.42 8.93 1wmyA1 LYS 136 HA -0.00 0.28 1.02 -0.75 4.32 4.87 1wmyA1 LYS 136 HB2 -0.10 -0.05 -0.13 -0.04 1.87 1.56 1wmyA1 LYS 136 HB3 -0.09 -0.02 -0.11 -0.04 1.79 1.52 1wmyA1 LYS 136 HG2 -0.33 0.05 -0.40 -0.04 1.46 0.74 1wmyA1 LYS 136 HG3 -0.75 0.08 0.02 -0.04 1.46 0.78 1wmyA1 LYS 136 HD2 -0.18 0.02 0.01 -0.04 1.69 1.50 1wmyA1 LYS 136 HD3 -0.26 -0.20 -0.02 -0.04 1.68 1.16 1wmyA1 LYS 136 HE2 -0.96 0.03 -0.09 -0.04 2.99 1.93 1wmyA1 LYS 136 HE3 -1.07 0.02 -0.04 -0.04 2.99 1.86 1wmyA1 LEU 137 H -0.14 0.61 0.37 -0.55 8.37 8.67 1wmyA1 LEU 137 HA -0.28 0.38 1.01 -0.75 4.35 4.71 1wmyA1 LEU 137 HB2 -0.37 -0.18 0.18 -0.04 1.64 1.24 1wmyA1 LEU 137 HB3 -0.76 0.05 -0.06 -0.04 1.64 0.83 1wmyA1 LEU 137 HG -0.84 -0.05 -0.13 -0.04 1.64 0.58 1wmyA1 LEU 137 HD13 -0.63 0.00 -0.07 -0.04 0.93 0.19 1wmyA1 LEU 137 HD23 -0.70 0.01 -0.20 -0.04 0.89 -0.04 1wmyA1 THR 138 H -0.33 0.74 0.36 -0.55 8.28 8.51 1wmyA1 THR 138 HA -0.07 0.12 0.87 -0.75 4.39 4.55 1wmyA1 THR 138 HB -0.09 -0.01 0.16 -0.04 4.32 4.33 1wmyA1 THR 138 HG23 0.04 -0.00 -0.17 -0.04 1.22 1.05 1wmyA1 PHE 139 H -0.11 0.22 0.15 -0.55 8.34 8.04 1wmyA1 PHE 139 HA -0.05 0.14 0.71 -0.75 4.62 4.67 1wmyA1 PHE 139 HB2 -0.08 -0.03 0.24 -0.04 3.15 3.23 1wmyA1 PHE 139 HB3 -0.06 0.09 0.08 -0.04 3.06 3.12 1wmyA1 PHE 139 HD2 -0.11 0.14 0.04 -0.04 7.28 7.30 1wmyA1 PHE 139 HE2 -0.11 -0.01 -0.14 -0.04 7.38 7.08 1wmyA1 PHE 139 HZ -0.13 -0.02 -0.12 -0.04 7.32 7.01 1wmyA1 GLU 140 H 0.01 0.61 0.38 -0.55 8.60 9.06 1wmyA1 GLU 140 HA 0.03 0.10 0.35 -0.75 4.29 4.01 1wmyA1 GLU 140 HB2 0.00 0.11 0.15 -0.04 2.09 2.31 1wmyA1 GLU 140 HB3 0.01 -0.04 0.07 -0.04 1.99 1.99 1wmyA1 GLU 140 HG2 0.00 -0.03 -0.13 -0.04 2.34 2.14 1wmyA1 GLU 140 HG3 -0.03 0.11 -0.03 -0.04 2.34 2.35