============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 37 rings ring int. center anis. iso. TYR 3 0.840 17.007 27.508 53.308 -99.200 -91.000 HIS 4 0.900 18.858 35.842 51.924 -99.200 -91.000 PHE 17 1.000 8.634 38.678 29.405 -99.200 -91.000 TRP 19 1.040 2.929 36.108 26.516 -99.200 -91.000 TRP6 19 1.020 3.413 35.553 28.702 -99.200 -91.000 TYR 22 0.840 7.967 33.350 29.279 -99.200 -91.000 HIS 23 0.900 9.161 32.187 20.624 -99.200 -91.000 TRP 26 1.040 13.461 30.679 26.593 -99.200 -91.000 TRP6 26 1.020 14.571 32.702 26.511 -99.200 -91.000 TRP 27 1.040 19.889 25.443 25.676 -99.200 -91.000 TRP6 27 1.020 19.836 23.137 25.869 -99.200 -91.000 TYR 32 0.840 20.430 32.956 44.317 -99.200 -91.000 TYR 39 0.840 21.759 14.865 44.748 -99.200 -91.000 TRP 44 1.040 15.027 21.360 27.720 -99.200 -91.000 TRP6 44 1.020 16.046 19.311 28.075 -99.200 -91.000 TYR 47 0.840 9.404 28.806 29.350 -99.200 -91.000 TYR 59 0.840 11.483 17.954 29.369 -99.200 -91.000 HIS 60 0.900 16.739 17.707 37.054 -99.200 -91.000 HIS 63 0.900 24.807 9.972 37.848 -99.200 -91.000 TYR 67 0.840 14.863 12.087 37.394 -99.200 -91.000 PHE 68 1.000 8.159 14.965 32.112 -99.200 -91.000 TYR 74 0.840 -1.751 31.823 34.510 -99.200 -91.000 TYR 85 0.840 -0.276 34.943 39.197 -99.200 -91.000 HIS 86 0.900 6.420 30.641 35.131 -99.200 -91.000 TYR 90 0.840 7.209 22.011 42.457 -99.200 -91.000 PHE 99 1.000 10.793 33.693 35.760 -99.200 -91.000 TYR 109 0.840 19.910 39.028 29.352 -99.200 -91.000 TYR 113 0.840 13.720 36.933 44.072 -99.200 -91.000 TYR 114 0.840 8.757 30.780 44.043 -99.200 -91.000 TYR 117 0.840 6.995 35.428 54.446 -99.200 -91.000 HIS 124 0.900 13.267 36.270 52.031 -99.200 -91.000 PHE 127 1.000 13.074 28.366 45.135 -99.200 -91.000 TRP 129 1.040 15.480 28.667 37.933 -99.200 -91.000 TRP6 129 1.020 13.706 29.377 39.260 -99.200 -91.000 TYR 148 0.840 19.878 42.233 37.242 -99.200 -91.000 TYR 162 0.840 27.188 30.702 35.968 -99.200 -91.000 PHE 165 1.000 23.527 23.894 29.688 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bbpA1 ASN 2 HA -0.43 0.24 0.16 -0.75 4.76 3.97 1bbpA1 ASN 2 HB2 -0.47 -0.02 -0.02 -0.04 2.88 2.32 1bbpA1 ASN 2 HB3 -0.77 -0.03 -0.05 -0.04 2.79 1.91 1bbpA1 ASN 2 HD21 -0.05 -0.11 0.01 -0.04 7.03 6.84 1bbpA1 ASN 2 HD22 0.03 0.05 -0.02 -0.04 7.74 7.75 1bbpA1 VAL 3 H -0.55 0.22 0.12 -0.55 8.24 7.48 1bbpA1 VAL 3 HA -0.45 0.14 0.92 -0.75 4.13 3.99 1bbpA1 VAL 3 HB -0.26 0.06 0.31 -0.04 2.12 2.19 1bbpA1 VAL 3 HG13 -0.25 -0.02 -0.00 -0.04 0.97 0.66 1bbpA1 VAL 3 HG23 -0.66 0.02 -0.01 -0.04 0.95 0.26 1bbpA1 TYR 4 H -0.34 0.22 0.16 -0.55 8.29 7.77 1bbpA1 TYR 4 HA -0.17 0.19 0.95 -0.75 4.56 4.77 1bbpA1 TYR 4 HB2 -0.19 -0.01 -0.02 -0.04 3.06 2.79 1bbpA1 TYR 4 HB3 -0.15 0.01 -0.08 -0.04 2.98 2.71 1bbpA1 TYR 4 HD2 -0.11 0.03 -0.10 -0.04 7.15 6.92 1bbpA1 TYR 4 HE2 -0.08 -0.00 -0.08 -0.04 6.85 6.64 1bbpA1 HIS 5 H -0.16 0.76 0.41 -0.55 8.41 8.87 1bbpA1 HIS 5 HA -0.08 0.15 0.96 -0.75 4.63 4.90 1bbpA1 HIS 5 HB2 -0.68 0.01 -0.14 -0.04 3.26 2.42 1bbpA1 HIS 5 HB3 -0.10 0.07 -0.00 -0.04 3.20 3.12 1bbpA1 HIS 5 HD2 -0.01 -0.04 0.04 -0.04 6.97 6.91 1bbpA1 HIS 5 HE1 0.02 -0.04 -0.10 -0.04 7.75 7.59 1bbpA1 ASP 6 H 0.07 0.11 0.19 -0.55 8.40 8.22 1bbpA1 ASP 6 HA 0.02 0.07 0.61 -0.75 4.63 4.58 1bbpA1 ASP 6 HB2 0.02 -0.04 0.14 -0.04 2.71 2.79 1bbpA1 ASP 6 HB3 0.06 -0.02 0.10 -0.04 2.70 2.80 1bbpA1 GLY 7 H 0.13 0.50 0.52 -0.55 8.43 9.04 1bbpA1 GLY 7 HA2 0.18 0.00 0.33 -0.51 4.01 4.01 1bbpA1 GLY 7 HA3 0.18 0.14 0.63 -0.51 4.01 4.45 1bbpA1 ALA 8 H 0.12 0.06 0.08 -0.55 8.40 8.12 1bbpA1 ALA 8 HA 0.02 0.05 0.52 -0.75 4.34 4.18 1bbpA1 ALA 8 HB3 -0.15 -0.00 -0.02 -0.04 1.41 1.19 1bbpA1 CYS 9 H -0.28 0.02 0.02 -0.55 8.50 7.72 1bbpA1 CYS 9 HA -0.67 0.10 0.26 -0.75 4.58 3.51 1bbpA1 CYS 9 HB2 -0.16 -0.06 0.06 -0.04 2.97 2.77 1bbpA1 CYS 9 HB3 -0.10 0.11 -0.03 -0.04 2.97 2.91 1bbpA1 PRO 10 HA -0.08 0.04 0.43 -0.51 4.44 4.32 1bbpA1 PRO 10 HB2 -0.10 0.08 -0.30 -0.04 2.28 1.92 1bbpA1 PRO 10 HB3 -0.08 0.06 0.02 -0.04 2.02 1.97 1bbpA1 PRO 10 HG2 -0.09 -0.03 -0.09 -0.04 2.03 1.77 1bbpA1 PRO 10 HG3 -0.09 0.07 -0.03 -0.04 2.03 1.95 1bbpA1 PRO 10 HD2 -0.12 -0.00 0.10 -0.04 3.68 3.62 1bbpA1 PRO 10 HD3 -0.38 0.22 0.07 -0.04 3.65 3.52 1bbpA1 GLU 11 H -0.05 0.11 0.08 -0.55 8.60 8.19 1bbpA1 GLU 11 HA -0.04 0.07 0.58 -0.75 4.29 4.15 1bbpA1 GLU 11 HB2 -0.04 -0.00 0.08 -0.04 2.09 2.09 1bbpA1 GLU 11 HB3 -0.04 -0.02 0.14 -0.04 1.99 2.04 1bbpA1 GLU 11 HG2 -0.03 0.04 -0.13 -0.04 2.34 2.18 1bbpA1 GLU 11 HG3 -0.03 0.01 0.04 -0.04 2.34 2.32 1bbpA1 VAL 12 H -0.03 0.18 0.18 -0.55 8.24 8.03 1bbpA1 VAL 12 HA -0.06 0.10 0.65 -0.75 4.13 4.06 1bbpA1 VAL 12 HB -0.00 0.05 0.06 -0.04 2.12 2.18 1bbpA1 VAL 12 HG13 -0.00 -0.01 -0.23 -0.04 0.97 0.69 1bbpA1 VAL 12 HG23 -0.24 -0.00 -0.22 -0.04 0.95 0.45 1bbpA1 LYS 13 H -0.03 0.17 0.05 -0.55 8.42 8.05 1bbpA1 LYS 13 HA -0.03 0.19 0.83 -0.75 4.32 4.55 1bbpA1 LYS 13 HB2 -0.01 0.05 0.02 -0.04 1.87 1.89 1bbpA1 LYS 13 HB3 -0.01 -0.00 0.01 -0.04 1.79 1.74 1bbpA1 LYS 13 HG2 -0.01 -0.10 0.17 -0.04 1.46 1.48 1bbpA1 LYS 13 HG3 0.01 0.02 0.13 -0.04 1.46 1.58 1bbpA1 LYS 13 HD2 0.01 -0.01 0.01 -0.04 1.69 1.66 1bbpA1 LYS 13 HD3 -0.01 0.01 -0.01 -0.04 1.68 1.63 1bbpA1 LYS 13 HE2 -0.00 -0.01 0.04 -0.04 2.99 2.98 1bbpA1 LYS 13 HE3 0.04 -0.00 0.04 -0.04 2.99 3.03 1bbpA1 PRO 14 HA -0.08 0.23 0.68 -0.51 4.44 4.75 1bbpA1 PRO 14 HB2 -0.09 -0.07 -0.07 -0.04 2.28 2.01 1bbpA1 PRO 14 HB3 -0.12 0.04 -0.07 -0.04 2.02 1.83 1bbpA1 PRO 14 HG2 -0.07 -0.03 -0.12 -0.04 2.03 1.77 1bbpA1 PRO 14 HG3 -0.07 0.05 -0.14 -0.04 2.03 1.82 1bbpA1 PRO 14 HD2 -0.04 0.06 0.11 -0.04 3.68 3.77 1bbpA1 PRO 14 HD3 -0.04 0.28 0.11 -0.04 3.65 3.96 1bbpA1 VAL 15 H -0.07 0.55 0.26 -0.55 8.24 8.43 1bbpA1 VAL 15 HA -0.00 0.09 0.52 -0.75 4.13 3.98 1bbpA1 VAL 15 HB 0.04 -0.14 0.07 -0.04 2.12 2.04 1bbpA1 VAL 15 HG13 -0.03 0.04 -0.14 -0.04 0.97 0.81 1bbpA1 VAL 15 HG23 0.08 0.02 -0.00 -0.04 0.95 1.00 1bbpA1 ASP 16 H 0.02 0.15 0.19 -0.55 8.40 8.21 1bbpA1 ASP 16 HA 0.02 0.10 0.65 -0.75 4.63 4.64 1bbpA1 ASP 16 HB2 0.01 -0.01 0.09 -0.04 2.71 2.76 1bbpA1 ASP 16 HB3 0.01 0.06 0.09 -0.04 2.70 2.82 1bbpA1 ASN 17 H 0.05 -0.06 -0.15 -0.55 8.53 7.82 1bbpA1 ASN 17 HA 0.04 0.21 0.81 -0.75 4.76 5.07 1bbpA1 ASN 17 HB2 0.02 0.01 0.14 -0.04 2.88 3.00 1bbpA1 ASN 17 HB3 0.02 0.03 -0.07 -0.04 2.79 2.74 1bbpA1 ASN 17 HD21 0.03 0.05 0.03 -0.04 7.03 7.10 1bbpA1 ASN 17 HD22 0.03 -0.00 -0.04 -0.04 7.74 7.68 1bbpA1 PHE 18 H 0.18 0.79 -0.12 -0.55 8.34 8.64 1bbpA1 PHE 18 HA -0.03 -0.08 0.27 -0.75 4.62 4.02 1bbpA1 PHE 18 HB2 -0.03 -0.05 -0.19 -0.04 3.15 2.83 1bbpA1 PHE 18 HB3 0.03 0.30 -0.17 -0.04 3.06 3.19 1bbpA1 PHE 18 HD2 0.05 0.05 -0.18 -0.04 7.28 7.15 1bbpA1 PHE 18 HE2 -0.53 -0.01 -0.17 -0.04 7.38 6.63 1bbpA1 PHE 18 HZ -0.99 0.02 -0.20 -0.04 7.32 6.11 1bbpA1 ASP 19 H -0.62 0.10 0.09 -0.55 8.40 7.42 1bbpA1 ASP 19 HA -0.08 0.14 0.83 -0.75 4.63 4.76 1bbpA1 ASP 19 HB2 -0.11 0.12 0.10 -0.04 2.71 2.78 1bbpA1 ASP 19 HB3 -0.23 -0.01 0.23 -0.04 2.70 2.64 1bbpA1 TRP 20 H 0.16 0.28 0.00 -0.55 7.97 7.87 1bbpA1 TRP 20 HA -0.04 0.10 0.29 -0.75 4.62 4.22 1bbpA1 TRP 20 HB2 0.09 0.09 0.03 -0.04 3.23 3.41 1bbpA1 TRP 20 HB3 0.04 -0.04 0.03 -0.04 3.23 3.23 1bbpA1 TRP 20 HD1 0.09 -0.02 -0.16 -0.04 7.22 7.09 1bbpA1 TRP 20 HE1 0.12 0.20 -0.05 -0.04 10.20 10.43 1bbpA1 TRP 20 HE3 0.26 0.05 -0.08 -0.04 7.59 7.78 1bbpA1 TRP 20 HZ2 0.15 0.01 -0.26 -0.04 7.44 7.30 1bbpA1 TRP 20 HZ3 -0.14 -0.03 -0.19 -0.04 7.13 6.73 1bbpA1 TRP 20 HH2 0.08 -0.03 -0.36 -0.04 7.19 6.84 1bbpA1 SER 21 H 0.08 0.02 -0.31 -0.55 8.46 7.70 1bbpA1 SER 21 HA 0.12 0.09 0.24 -0.75 4.49 4.19 1bbpA1 SER 21 HB2 0.04 -0.00 -0.10 -0.04 3.95 3.85 1bbpA1 SER 21 HB3 0.07 0.04 -0.08 -0.04 3.93 3.92 1bbpA1 ASN 22 H -0.08 0.27 -0.41 -0.55 8.53 7.76 1bbpA1 ASN 22 HA 0.17 0.13 0.50 -0.75 4.76 4.80 1bbpA1 ASN 22 HB2 -0.01 -0.02 0.07 -0.04 2.88 2.87 1bbpA1 ASN 22 HB3 -0.08 -0.04 -0.07 -0.04 2.79 2.56 1bbpA1 ASN 22 HD21 0.18 0.12 -0.16 -0.04 7.03 7.12 1bbpA1 ASN 22 HD22 0.23 -0.17 -0.36 -0.04 7.74 7.40 1bbpA1 TYR 23 H -0.11 0.31 -0.64 -0.55 8.29 7.29 1bbpA1 TYR 23 HA -0.15 0.03 0.43 -0.75 4.56 4.12 1bbpA1 TYR 23 HB2 -0.59 -0.08 -0.00 -0.04 3.06 2.35 1bbpA1 TYR 23 HB3 -0.98 0.10 0.12 -0.04 2.98 2.18 1bbpA1 TYR 23 HD2 -1.02 0.03 -0.15 -0.04 7.15 5.97 1bbpA1 TYR 23 HE2 -0.54 -0.02 -0.22 -0.04 6.85 6.03 1bbpA1 HIS 24 H -0.03 0.61 0.05 -0.55 8.41 8.49 1bbpA1 HIS 24 HA 0.09 0.08 0.44 -0.75 4.63 4.49 1bbpA1 HIS 24 HB2 0.04 -0.04 0.10 -0.04 3.26 3.33 1bbpA1 HIS 24 HB3 0.02 0.08 -0.24 -0.04 3.20 3.02 1bbpA1 HIS 24 HD2 0.01 -0.06 -0.27 -0.04 6.97 6.60 1bbpA1 HIS 24 HE1 0.03 -0.08 0.00 -0.04 7.75 7.65 1bbpA1 GLY 25 H 0.19 0.71 0.35 -0.55 8.43 9.12 1bbpA1 GLY 25 HA2 0.04 -0.00 0.36 -0.51 4.01 3.90 1bbpA1 GLY 25 HA3 -0.04 0.14 0.76 -0.51 4.01 4.36 1bbpA1 LYS 26 H -0.23 0.14 0.19 -0.55 8.42 7.97 1bbpA1 LYS 26 HA -0.15 0.28 0.87 -0.75 4.32 4.57 1bbpA1 LYS 26 HB2 -0.31 -0.05 0.08 -0.04 1.87 1.55 1bbpA1 LYS 26 HB3 -0.40 -0.02 0.19 -0.04 1.79 1.52 1bbpA1 LYS 26 HG2 -1.41 -0.03 -0.19 -0.04 1.46 -0.22 1bbpA1 LYS 26 HG3 -0.70 0.11 -0.11 -0.04 1.46 0.72 1bbpA1 LYS 26 HD2 -0.65 -0.00 -0.07 -0.04 1.69 0.92 1bbpA1 LYS 26 HD3 -0.59 -0.04 -0.03 -0.04 1.68 0.98 1bbpA1 LYS 26 HE2 -1.64 -0.03 -0.09 -0.04 2.99 1.19 1bbpA1 LYS 26 HE3 -3.15 0.03 -0.13 -0.04 2.99 -0.30 1bbpA1 TRP 27 H 0.06 0.70 0.29 -0.55 7.97 8.47 1bbpA1 TRP 27 HA -0.05 0.23 0.76 -0.75 4.62 4.81 1bbpA1 TRP 27 HB2 -0.05 -0.03 0.04 -0.04 3.23 3.15 1bbpA1 TRP 27 HB3 0.11 -0.08 -0.11 -0.04 3.23 3.11 1bbpA1 TRP 27 HD1 -0.05 0.12 -0.53 -0.04 7.22 6.73 1bbpA1 TRP 27 HE1 -0.06 0.16 -0.19 -0.04 10.20 10.06 1bbpA1 TRP 27 HE3 0.16 -0.09 -0.52 -0.04 7.59 7.10 1bbpA1 TRP 27 HZ2 -0.06 0.21 -0.13 -0.04 7.44 7.43 1bbpA1 TRP 27 HZ3 0.12 -0.13 -0.55 -0.04 7.13 6.52 1bbpA1 TRP 27 HH2 0.01 -0.17 -0.46 -0.04 7.19 6.52 1bbpA1 TRP 28 H 0.26 0.72 0.21 -0.55 7.97 8.61 1bbpA1 TRP 28 HA 0.35 0.15 0.74 -0.75 4.62 5.10 1bbpA1 TRP 28 HB2 0.00 0.02 -0.14 -0.04 3.23 3.07 1bbpA1 TRP 28 HB3 -0.11 0.06 -0.13 -0.04 3.23 3.01 1bbpA1 TRP 28 HD1 -0.16 0.08 -0.54 -0.04 7.22 6.56 1bbpA1 TRP 28 HE1 -0.23 0.04 -0.02 -0.04 10.20 9.94 1bbpA1 TRP 28 HE3 0.37 0.16 -0.14 -0.04 7.59 7.93 1bbpA1 TRP 28 HZ2 -0.32 -0.02 -0.04 -0.04 7.44 7.01 1bbpA1 TRP 28 HZ3 0.10 0.08 -0.16 -0.04 7.13 7.11 1bbpA1 TRP 28 HH2 -0.48 0.00 -0.07 -0.04 7.19 6.61 1bbpA1 GLU 29 H 0.67 0.75 0.17 -0.55 8.60 9.65 1bbpA1 GLU 29 HA 0.45 0.16 1.16 -0.75 4.29 5.30 1bbpA1 GLU 29 HB2 0.43 0.07 -0.02 -0.04 2.09 2.53 1bbpA1 GLU 29 HB3 0.33 -0.06 -0.08 -0.04 1.99 2.14 1bbpA1 GLU 29 HG2 0.32 -0.03 -0.23 -0.04 2.34 2.36 1bbpA1 GLU 29 HG3 0.38 -0.03 0.10 -0.04 2.34 2.75 1bbpA1 VAL 30 H 0.43 0.44 0.29 -0.55 8.24 8.84 1bbpA1 VAL 30 HA 0.61 0.09 0.56 -0.75 4.13 4.63 1bbpA1 VAL 30 HB 0.33 0.00 0.09 -0.04 2.12 2.51 1bbpA1 VAL 30 HG13 0.39 -0.03 -0.04 -0.04 0.97 1.26 1bbpA1 VAL 30 HG23 0.34 0.03 -0.06 -0.04 0.95 1.22 1bbpA1 ALA 31 H 0.20 0.35 0.22 -0.55 8.40 8.63 1bbpA1 ALA 31 HA -0.16 0.37 0.95 -0.75 4.34 4.75 1bbpA1 ALA 31 HB3 -0.68 -0.03 -0.19 -0.04 1.41 0.46 1bbpA1 LYS 32 H -0.11 0.57 0.27 -0.55 8.42 8.60 1bbpA1 LYS 32 HA -0.13 0.02 0.47 -0.75 4.32 3.92 1bbpA1 LYS 32 HB2 -0.30 0.20 0.08 -0.04 1.87 1.82 1bbpA1 LYS 32 HB3 0.14 -0.04 -0.04 -0.04 1.79 1.81 1bbpA1 LYS 32 HG2 0.08 -0.02 -0.21 -0.04 1.46 1.27 1bbpA1 LYS 32 HG3 -0.01 -0.05 -0.48 -0.04 1.46 0.88 1bbpA1 LYS 32 HD2 0.06 0.15 -0.13 -0.04 1.69 1.73 1bbpA1 LYS 32 HD3 0.28 -0.05 -0.13 -0.04 1.68 1.74 1bbpA1 LYS 32 HE2 0.03 -0.06 -0.11 -0.04 2.99 2.81 1bbpA1 LYS 32 HE3 0.13 -0.06 -0.09 -0.04 2.99 2.93 1bbpA1 TYR 33 H -0.25 0.27 0.26 -0.55 8.29 8.03 1bbpA1 TYR 33 HA -0.16 0.25 0.68 -0.75 4.56 4.57 1bbpA1 TYR 33 HB2 -0.35 -0.25 0.26 -0.04 3.06 2.68 1bbpA1 TYR 33 HB3 -0.28 0.19 0.10 -0.04 2.98 2.95 1bbpA1 TYR 33 HD2 -0.13 0.15 -0.24 -0.04 7.15 6.90 1bbpA1 TYR 33 HE2 0.03 0.09 -0.09 -0.04 6.85 6.83 1bbpA1 PRO 34 HA -0.07 0.00 0.51 -0.51 4.44 4.37 1bbpA1 PRO 34 HB2 -0.14 0.14 0.01 -0.04 2.28 2.24 1bbpA1 PRO 34 HB3 -0.08 -0.03 0.11 -0.04 2.02 1.97 1bbpA1 PRO 34 HG2 -0.12 0.06 0.10 -0.04 2.03 2.03 1bbpA1 PRO 34 HG3 -0.07 0.00 0.13 -0.04 2.03 2.05 1bbpA1 PRO 34 HD2 -0.20 0.08 0.27 -0.04 3.68 3.78 1bbpA1 PRO 34 HD3 -0.07 0.30 0.44 -0.04 3.65 4.28 1bbpA1 ASN 35 H -0.08 0.23 0.19 -0.55 8.53 8.33 1bbpA1 ASN 35 HA -0.26 0.19 0.61 -0.75 4.76 4.55 1bbpA1 ASN 35 HB2 -0.05 -0.11 0.12 -0.04 2.88 2.81 1bbpA1 ASN 35 HB3 -0.37 0.22 -0.06 -0.04 2.79 2.53 1bbpA1 ASN 35 HD21 0.43 0.01 -0.08 -0.04 7.03 7.35 1bbpA1 ASN 35 HD22 0.12 0.18 -0.08 -0.04 7.74 7.92 1bbpA1 SER 36 H -0.05 0.19 0.12 -0.55 8.46 8.17 1bbpA1 SER 36 HA -0.08 0.14 0.38 -0.75 4.49 4.17 1bbpA1 SER 36 HB2 0.01 -0.02 0.01 -0.04 3.95 3.91 1bbpA1 SER 36 HB3 -0.01 0.05 0.00 -0.04 3.93 3.93 1bbpA1 VAL 37 H 0.06 0.06 -0.17 -0.55 8.24 7.64 1bbpA1 VAL 37 HA 0.03 0.17 0.61 -0.75 4.13 4.19 1bbpA1 VAL 37 HB 0.02 -0.06 0.06 -0.04 2.12 2.10 1bbpA1 VAL 37 HG13 0.14 0.00 -0.20 -0.04 0.97 0.87 1bbpA1 VAL 37 HG23 0.16 0.01 0.02 -0.04 0.95 1.10 1bbpA1 GLU 38 H 0.08 0.09 -0.38 -0.55 8.60 7.84 1bbpA1 GLU 38 HA 0.37 0.22 0.43 -0.75 4.29 4.55 1bbpA1 GLU 38 HB2 0.15 -0.01 -0.05 -0.04 2.09 2.14 1bbpA1 GLU 38 HB3 0.25 0.03 0.04 -0.04 1.99 2.27 1bbpA1 GLU 38 HG2 0.18 0.06 -0.21 -0.04 2.34 2.33 1bbpA1 GLU 38 HG3 0.23 -0.13 -0.18 -0.04 2.34 2.23 1bbpA1 LYS 39 H -0.06 0.10 -0.63 -0.55 8.42 7.27 1bbpA1 LYS 39 HA -0.31 -0.04 0.45 -0.75 4.32 3.66 1bbpA1 LYS 39 HB2 -0.21 0.18 0.10 -0.04 1.87 1.89 1bbpA1 LYS 39 HB3 -0.29 0.03 0.01 -0.04 1.79 1.50 1bbpA1 LYS 39 HG2 -1.80 -0.02 -0.14 -0.04 1.46 -0.54 1bbpA1 LYS 39 HG3 -0.63 -0.03 0.02 -0.04 1.46 0.78 1bbpA1 LYS 39 HD2 -0.18 -0.04 -0.01 -0.04 1.69 1.41 1bbpA1 LYS 39 HD3 -0.16 -0.00 0.06 -0.04 1.68 1.52 1bbpA1 LYS 39 HE2 -0.09 0.12 0.03 -0.04 2.99 3.00 1bbpA1 LYS 39 HE3 -0.05 -0.03 -0.04 -0.04 2.99 2.83 1bbpA1 TYR 40 H -0.21 0.11 0.21 -0.55 8.29 7.85 1bbpA1 TYR 40 HA -0.04 -0.02 0.36 -0.75 4.56 4.10 1bbpA1 TYR 40 HB2 -0.06 0.17 0.00 -0.04 3.06 3.13 1bbpA1 TYR 40 HB3 -0.01 -0.06 0.12 -0.04 2.98 3.00 1bbpA1 TYR 40 HD2 -0.01 0.04 -0.05 -0.04 7.15 7.09 1bbpA1 TYR 40 HE2 -0.00 0.00 -0.03 -0.04 6.85 6.78 1bbpA1 GLY 41 H -0.19 0.41 -0.53 -0.55 8.43 7.56 1bbpA1 GLY 41 HA2 -0.53 0.07 0.37 -0.51 4.01 3.41 1bbpA1 GLY 41 HA3 -1.02 0.01 0.16 -0.51 4.01 2.64 1bbpA1 LYS 42 H -0.11 0.58 0.33 -0.55 8.42 8.67 1bbpA1 LYS 42 HA -0.03 0.05 0.89 -0.75 4.32 4.48 1bbpA1 LYS 42 HB2 -0.02 0.23 0.22 -0.04 1.87 2.26 1bbpA1 LYS 42 HB3 -0.01 -0.07 0.19 -0.04 1.79 1.86 1bbpA1 LYS 42 HG2 -0.04 -0.07 0.07 -0.04 1.46 1.38 1bbpA1 LYS 42 HG3 -0.06 0.13 -0.32 -0.04 1.46 1.17 1bbpA1 LYS 42 HD2 -0.11 0.02 0.07 -0.04 1.69 1.63 1bbpA1 LYS 42 HD3 -0.04 -0.12 0.07 -0.04 1.68 1.54 1bbpA1 LYS 42 HE2 -0.02 -0.02 0.02 -0.04 2.99 2.93 1bbpA1 LYS 42 HE3 -0.04 0.07 0.01 -0.04 2.99 2.98 1bbpA1 CYS 43 H -0.09 0.18 0.23 -0.55 8.50 8.28 1bbpA1 CYS 43 HA 0.04 0.02 0.32 -0.75 4.58 4.21 1bbpA1 CYS 43 HB2 0.20 -0.02 -0.26 -0.04 2.97 2.86 1bbpA1 CYS 43 HB3 0.37 0.09 -0.04 -0.04 2.97 3.35 1bbpA1 GLY 44 H 0.24 0.05 -0.03 -0.55 8.43 8.14 1bbpA1 GLY 44 HA2 0.35 0.30 0.91 -0.51 4.01 5.05 1bbpA1 GLY 44 HA3 0.33 -0.04 0.27 -0.51 4.01 4.05 1bbpA1 TRP 45 H -0.06 0.77 0.44 -0.55 7.97 8.57 1bbpA1 TRP 45 HA 0.11 0.02 0.79 -0.75 4.62 4.78 1bbpA1 TRP 45 HB2 -0.55 0.14 0.02 -0.04 3.23 2.80 1bbpA1 TRP 45 HB3 -0.29 -0.01 -0.25 -0.04 3.23 2.64 1bbpA1 TRP 45 HD1 -0.33 0.09 -0.42 -0.04 7.22 6.52 1bbpA1 TRP 45 HE1 -0.41 -0.03 -0.17 -0.04 10.20 9.54 1bbpA1 TRP 45 HE3 0.31 0.06 -0.26 -0.04 7.59 7.65 1bbpA1 TRP 45 HZ2 -0.76 -0.03 -0.11 -0.04 7.44 6.50 1bbpA1 TRP 45 HZ3 0.22 0.11 -0.05 -0.04 7.13 7.37 1bbpA1 TRP 45 HH2 -0.07 -0.00 -0.10 -0.04 7.19 6.98 1bbpA1 ALA 46 H 0.10 0.77 0.37 -0.55 8.40 9.10 1bbpA1 ALA 46 HA -0.28 0.21 1.07 -0.75 4.34 4.59 1bbpA1 ALA 46 HB3 -0.38 -0.02 -0.04 -0.04 1.41 0.93 1bbpA1 GLU 47 H -0.31 0.72 0.31 -0.55 8.60 8.77 1bbpA1 GLU 47 HA -0.15 0.29 1.04 -0.75 4.29 4.71 1bbpA1 GLU 47 HB2 0.19 -0.01 -0.12 -0.04 2.09 2.10 1bbpA1 GLU 47 HB3 0.04 -0.05 0.13 -0.04 1.99 2.07 1bbpA1 GLU 47 HG2 0.01 -0.03 -0.13 -0.04 2.34 2.15 1bbpA1 GLU 47 HG3 -0.02 0.04 -0.11 -0.04 2.34 2.21 1bbpA1 TYR 48 H -0.10 0.79 0.20 -0.55 8.29 8.62 1bbpA1 TYR 48 HA -0.11 0.34 0.99 -0.75 4.56 5.03 1bbpA1 TYR 48 HB2 -0.14 -0.09 -0.10 -0.04 3.06 2.69 1bbpA1 TYR 48 HB3 -0.34 0.09 -0.13 -0.04 2.98 2.55 1bbpA1 TYR 48 HD2 -0.30 0.09 -0.21 -0.04 7.15 6.69 1bbpA1 TYR 48 HE2 -0.44 -0.04 -0.23 -0.04 6.85 6.10 1bbpA1 THR 49 H 0.08 0.50 0.22 -0.55 8.28 8.53 1bbpA1 THR 49 HA 0.07 0.14 0.87 -0.75 4.39 4.71 1bbpA1 THR 49 HB 0.04 -0.07 0.22 -0.04 4.32 4.48 1bbpA1 THR 49 HG23 0.03 0.01 -0.03 -0.04 1.22 1.20 1bbpA1 PRO 50 HA 0.13 0.16 0.58 -0.51 4.44 4.80 1bbpA1 PRO 50 HB2 0.09 -0.09 0.01 -0.04 2.28 2.25 1bbpA1 PRO 50 HB3 0.13 0.16 0.11 -0.04 2.02 2.38 1bbpA1 PRO 50 HG2 0.01 -0.00 0.08 -0.04 2.03 2.08 1bbpA1 PRO 50 HG3 0.12 0.17 0.05 -0.04 2.03 2.32 1bbpA1 PRO 50 HD2 0.04 0.06 0.24 -0.04 3.68 3.99 1bbpA1 PRO 50 HD3 0.09 0.18 0.34 -0.04 3.65 4.22 1bbpA1 GLU 51 H 0.18 0.82 0.16 -0.55 8.60 9.22 1bbpA1 GLU 51 HA 0.07 0.08 0.61 -0.75 4.29 4.30 1bbpA1 GLU 51 HB2 0.09 -0.02 -0.05 -0.04 2.09 2.07 1bbpA1 GLU 51 HB3 0.06 -0.05 0.13 -0.04 1.99 2.09 1bbpA1 GLU 51 HG2 0.05 0.13 -0.09 -0.04 2.34 2.38 1bbpA1 GLU 51 HG3 0.04 -0.04 -0.03 -0.04 2.34 2.26 1bbpA1 GLY 52 H 0.11 0.14 0.05 -0.55 8.43 8.19 1bbpA1 GLY 52 HA2 0.09 0.03 0.37 -0.51 4.01 3.99 1bbpA1 GLY 52 HA3 0.06 0.09 0.63 -0.51 4.01 4.28 1bbpA1 LYS 53 H -0.00 0.13 0.17 -0.55 8.42 8.17 1bbpA1 LYS 53 HA -0.31 0.10 0.49 -0.75 4.32 3.85 1bbpA1 LYS 53 HB2 -0.16 -0.00 0.20 -0.04 1.87 1.87 1bbpA1 LYS 53 HB3 -0.43 0.04 0.30 -0.04 1.79 1.66 1bbpA1 LYS 53 HG2 -0.40 -0.01 0.07 -0.04 1.46 1.07 1bbpA1 LYS 53 HG3 -0.11 -0.05 0.03 -0.04 1.46 1.28 1bbpA1 LYS 53 HD2 -0.12 0.02 0.07 -0.04 1.69 1.62 1bbpA1 LYS 53 HD3 -0.21 0.04 0.09 -0.04 1.68 1.55 1bbpA1 LYS 53 HE2 -0.09 -0.05 0.05 -0.04 2.99 2.85 1bbpA1 LYS 53 HE3 -0.05 0.00 0.03 -0.04 2.99 2.92 1bbpA1 SER 54 H 0.27 0.30 -1.04 -0.55 8.46 7.44 1bbpA1 SER 54 HA 0.38 0.24 0.81 -0.75 4.49 5.17 1bbpA1 SER 54 HB2 0.21 -0.02 0.04 -0.04 3.95 4.13 1bbpA1 SER 54 HB3 0.08 -0.05 -0.19 -0.04 3.93 3.72 1bbpA1 VAL 55 H 0.30 0.58 0.36 -0.55 8.24 8.93 1bbpA1 VAL 55 HA 0.14 0.12 0.74 -0.75 4.13 4.39 1bbpA1 VAL 55 HB 0.08 0.02 -0.04 -0.04 2.12 2.15 1bbpA1 VAL 55 HG13 -0.13 -0.04 -0.25 -0.04 0.97 0.51 1bbpA1 VAL 55 HG23 -0.04 0.04 -0.19 -0.04 0.95 0.72 1bbpA1 LYS 56 H 0.07 0.68 0.31 -0.55 8.42 8.93 1bbpA1 LYS 56 HA 0.04 0.11 0.89 -0.75 4.32 4.61 1bbpA1 LYS 56 HB2 0.04 -0.01 0.16 -0.04 1.87 2.02 1bbpA1 LYS 56 HB3 0.04 -0.01 0.27 -0.04 1.79 2.04 1bbpA1 LYS 56 HG2 0.02 -0.04 0.01 -0.04 1.46 1.41 1bbpA1 LYS 56 HG3 0.02 0.03 -0.11 -0.04 1.46 1.35 1bbpA1 LYS 56 HD2 0.02 0.18 0.25 -0.04 1.69 2.09 1bbpA1 LYS 56 HD3 0.02 -0.05 0.06 -0.04 1.68 1.67 1bbpA1 LYS 56 HE2 0.01 -0.04 0.00 -0.04 2.99 2.92 1bbpA1 LYS 56 HE3 0.00 0.05 0.06 -0.04 2.99 3.06 1bbpA1 VAL 57 H 0.01 0.74 0.34 -0.55 8.24 8.78 1bbpA1 VAL 57 HA 0.08 0.24 0.92 -0.75 4.13 4.62 1bbpA1 VAL 57 HB -0.02 -0.11 -0.29 -0.04 2.12 1.65 1bbpA1 VAL 57 HG13 -0.01 -0.01 -0.41 -0.04 0.97 0.49 1bbpA1 VAL 57 HG23 -0.03 0.01 -0.38 -0.04 0.95 0.51 1bbpA1 SER 58 H -0.12 0.56 0.23 -0.55 8.46 8.59 1bbpA1 SER 58 HA -0.13 0.32 0.83 -0.75 4.49 4.75 1bbpA1 SER 58 HB2 -0.30 0.02 0.05 -0.04 3.95 3.68 1bbpA1 SER 58 HB3 -0.07 0.02 0.07 -0.04 3.93 3.91 1bbpA1 ASN 59 H -0.26 0.56 0.32 -0.55 8.53 8.61 1bbpA1 ASN 59 HA -0.31 0.23 1.08 -0.75 4.76 5.01 1bbpA1 ASN 59 HB2 -0.21 -0.08 0.17 -0.04 2.88 2.72 1bbpA1 ASN 59 HB3 -0.22 0.05 0.02 -0.04 2.79 2.60 1bbpA1 ASN 59 HD21 -0.17 -0.01 -0.20 -0.04 7.03 6.61 1bbpA1 ASN 59 HD22 -0.16 -0.01 -0.13 -0.04 7.74 7.39 1bbpA1 TYR 60 H -0.52 0.83 0.43 -0.55 8.29 8.48 1bbpA1 TYR 60 HA -0.31 0.33 1.23 -0.75 4.56 5.07 1bbpA1 TYR 60 HB2 -2.64 -0.05 -0.05 -0.04 3.06 0.29 1bbpA1 TYR 60 HB3 -1.00 0.05 -0.10 -0.04 2.98 1.89 1bbpA1 TYR 60 HD2 -0.51 0.04 -0.20 -0.04 7.15 6.45 1bbpA1 TYR 60 HE2 -0.32 -0.01 -0.15 -0.04 6.85 6.33 1bbpA1 HIS 61 H 0.04 0.56 0.44 -0.55 8.41 8.90 1bbpA1 HIS 61 HA 0.10 0.26 0.61 -0.75 4.63 4.85 1bbpA1 HIS 61 HB2 0.12 0.16 0.03 -0.04 3.26 3.54 1bbpA1 HIS 61 HB3 0.07 -0.02 -0.14 -0.04 3.20 3.06 1bbpA1 HIS 61 HD2 0.07 -0.02 -0.13 -0.04 6.97 6.85 1bbpA1 HIS 61 HE1 -0.22 0.01 -0.12 -0.04 7.75 7.38 1bbpA1 VAL 62 H 0.28 0.81 0.31 -0.55 8.24 9.09 1bbpA1 VAL 62 HA 0.31 0.30 1.13 -0.75 4.13 5.12 1bbpA1 VAL 62 HB 0.18 0.09 0.06 -0.04 2.12 2.41 1bbpA1 VAL 62 HG13 0.16 -0.06 -0.36 -0.04 0.97 0.67 1bbpA1 VAL 62 HG23 0.37 0.03 -0.14 -0.04 0.95 1.18 1bbpA1 ILE 63 H 0.35 0.69 0.27 -0.55 8.25 9.01 1bbpA1 ILE 63 HA -0.01 0.17 0.99 -0.75 4.18 4.57 1bbpA1 ILE 63 HB 0.41 -0.00 0.08 -0.04 1.89 2.34 1bbpA1 ILE 63 HG12 -0.09 0.28 -0.22 -0.04 1.49 1.42 1bbpA1 ILE 63 HG13 -0.17 -0.13 -0.45 -0.04 1.21 0.42 1bbpA1 ILE 63 HG23 0.22 -0.00 -0.16 -0.04 0.93 0.95 1bbpA1 ILE 63 HD13 -0.22 0.02 -0.14 -0.04 0.88 0.50 1bbpA1 HIS 64 H -0.31 0.19 0.12 -0.55 8.41 7.87 1bbpA1 HIS 64 HA 0.07 0.03 0.31 -0.75 4.63 4.29 1bbpA1 HIS 64 HB2 0.08 0.07 0.00 -0.04 3.26 3.37 1bbpA1 HIS 64 HB3 0.05 -0.00 0.19 -0.04 3.20 3.39 1bbpA1 HIS 64 HD2 0.02 0.03 -0.04 -0.04 6.97 6.93 1bbpA1 HIS 64 HE1 0.00 -0.03 0.02 -0.04 7.75 7.71 1bbpA1 GLY 65 H 0.09 0.17 -0.21 -0.55 8.43 7.94 1bbpA1 GLY 65 HA2 0.09 0.40 0.43 -0.51 4.01 4.42 1bbpA1 GLY 65 HA3 0.10 0.03 0.48 -0.51 4.01 4.11 1bbpA1 LYS 66 H 0.16 0.29 -0.36 -0.55 8.42 7.95 1bbpA1 LYS 66 HA 0.05 0.17 0.97 -0.75 4.32 4.75 1bbpA1 LYS 66 HB2 0.07 0.03 -0.06 -0.04 1.87 1.87 1bbpA1 LYS 66 HB3 0.15 0.13 0.08 -0.04 1.79 2.12 1bbpA1 LYS 66 HG2 -0.47 0.12 -0.16 -0.04 1.46 0.90 1bbpA1 LYS 66 HG3 -0.10 -0.03 0.11 -0.04 1.46 1.39 1bbpA1 LYS 66 HD2 0.01 -0.02 0.00 -0.04 1.69 1.64 1bbpA1 LYS 66 HD3 0.04 -0.01 -0.04 -0.04 1.68 1.63 1bbpA1 LYS 66 HE2 -0.47 0.06 0.00 -0.04 2.99 2.54 1bbpA1 LYS 66 HE3 -0.10 -0.03 0.03 -0.04 2.99 2.85 1bbpA1 GLU 67 H 0.00 0.15 0.17 -0.55 8.60 8.38 1bbpA1 GLU 67 HA 0.22 0.29 0.91 -0.75 4.29 4.96 1bbpA1 GLU 67 HB2 0.15 -0.03 0.04 -0.04 2.09 2.21 1bbpA1 GLU 67 HB3 0.15 -0.04 0.09 -0.04 1.99 2.16 1bbpA1 GLU 67 HG2 0.42 0.00 -0.09 -0.04 2.34 2.63 1bbpA1 GLU 67 HG3 0.29 0.07 -0.02 -0.04 2.34 2.65 1bbpA1 TYR 68 H 0.33 0.64 0.43 -0.55 8.29 9.14 1bbpA1 TYR 68 HA 0.04 0.11 0.80 -0.75 4.56 4.75 1bbpA1 TYR 68 HB2 0.10 0.00 0.06 -0.04 3.06 3.18 1bbpA1 TYR 68 HB3 -0.07 0.00 -0.00 -0.04 2.98 2.87 1bbpA1 TYR 68 HD2 0.14 0.00 -0.05 -0.04 7.15 7.20 1bbpA1 TYR 68 HE2 0.10 0.02 -0.03 -0.04 6.85 6.89 1bbpA1 PHE 69 H -0.34 0.26 0.24 -0.55 8.34 7.95 1bbpA1 PHE 69 HA -0.41 0.30 0.96 -0.75 4.62 4.72 1bbpA1 PHE 69 HB2 -1.02 0.07 0.02 -0.04 3.15 2.18 1bbpA1 PHE 69 HB3 -0.95 -0.00 -0.26 -0.04 3.06 1.81 1bbpA1 PHE 69 HD2 -0.21 -0.01 -0.33 -0.04 7.28 6.69 1bbpA1 PHE 69 HE2 -0.06 -0.00 -0.08 -0.04 7.38 7.20 1bbpA1 PHE 69 HZ -0.03 -0.01 -0.04 -0.04 7.32 7.19 1bbpA1 ILE 70 H -0.22 0.49 0.40 -0.55 8.25 8.37 1bbpA1 ILE 70 HA -0.27 0.12 0.86 -0.75 4.18 4.14 1bbpA1 ILE 70 HB -0.21 0.03 -0.02 -0.04 1.89 1.65 1bbpA1 ILE 70 HG12 -0.25 -0.07 -0.10 -0.04 1.49 1.03 1bbpA1 ILE 70 HG13 -0.21 0.19 -0.02 -0.04 1.21 1.13 1bbpA1 ILE 70 HG23 -0.15 -0.00 -0.02 -0.04 0.93 0.72 1bbpA1 ILE 70 HD13 -0.45 -0.02 0.10 -0.04 0.88 0.46 1bbpA1 GLU 71 H -0.10 0.17 0.26 -0.55 8.60 8.38 1bbpA1 GLU 71 HA -0.05 0.42 1.19 -0.75 4.29 5.09 1bbpA1 GLU 71 HB2 0.01 -0.07 0.13 -0.04 2.09 2.11 1bbpA1 GLU 71 HB3 -0.00 0.05 0.14 -0.04 1.99 2.14 1bbpA1 GLU 71 HG2 0.01 0.08 0.01 -0.04 2.34 2.40 1bbpA1 GLU 71 HG3 0.26 -0.09 -0.21 -0.04 2.34 2.25 1bbpA1 GLY 72 H -0.04 0.60 0.41 -0.55 8.43 8.85 1bbpA1 GLY 72 HA2 -0.04 0.04 0.48 -0.51 4.01 3.98 1bbpA1 GLY 72 HA3 -0.06 0.11 0.53 -0.51 4.01 4.09 1bbpA1 THR 73 H -0.02 0.44 0.38 -0.55 8.28 8.53 1bbpA1 THR 73 HA 0.01 0.18 1.06 -0.75 4.39 4.88 1bbpA1 THR 73 HB 0.15 0.05 0.17 -0.04 4.32 4.65 1bbpA1 THR 73 HG23 0.04 -0.02 -0.09 -0.04 1.22 1.11 1bbpA1 ALA 74 H 0.06 0.70 0.38 -0.55 8.40 9.00 1bbpA1 ALA 74 HA -0.42 0.34 0.95 -0.75 4.34 4.46 1bbpA1 ALA 74 HB3 -0.56 -0.02 -0.11 -0.04 1.41 0.67 1bbpA1 TYR 75 H -0.43 0.59 0.31 -0.55 8.29 8.21 1bbpA1 TYR 75 HA 0.01 0.16 0.80 -0.75 4.56 4.77 1bbpA1 TYR 75 HB2 -0.09 0.14 0.06 -0.04 3.06 3.13 1bbpA1 TYR 75 HB3 -0.00 -0.01 0.03 -0.04 2.98 2.96 1bbpA1 TYR 75 HD2 0.08 0.10 -0.23 -0.04 7.15 7.05 1bbpA1 TYR 75 HE2 -0.03 -0.02 -0.09 -0.04 6.85 6.66 1bbpA1 PRO 76 HA -0.10 0.07 0.44 -0.51 4.44 4.35 1bbpA1 PRO 76 HB2 -0.17 0.11 -0.26 -0.04 2.28 1.91 1bbpA1 PRO 76 HB3 -0.24 0.04 -0.01 -0.04 2.02 1.77 1bbpA1 PRO 76 HG2 -0.36 0.07 0.10 -0.04 2.03 1.79 1bbpA1 PRO 76 HG3 -0.89 -0.07 0.09 -0.04 2.03 1.12 1bbpA1 PRO 76 HD2 -0.39 0.32 0.33 -0.04 3.68 3.89 1bbpA1 PRO 76 HD3 -1.71 0.10 0.18 -0.04 3.65 2.17 1bbpA1 VAL 77 H -0.19 0.65 0.27 -0.55 8.24 8.42 1bbpA1 VAL 77 HA -0.18 0.08 0.59 -0.75 4.13 3.86 1bbpA1 VAL 77 HB -0.22 -0.03 0.11 -0.04 2.12 1.94 1bbpA1 VAL 77 HG13 -0.19 -0.01 -0.06 -0.04 0.97 0.68 1bbpA1 VAL 77 HG23 -0.85 0.01 -0.29 -0.04 0.95 -0.23 1bbpA1 GLY 78 H -0.09 0.10 -0.15 -0.55 8.43 7.75 1bbpA1 GLY 78 HA2 -0.02 0.21 0.74 -0.51 4.01 4.44 1bbpA1 GLY 78 HA3 -0.03 -0.07 0.33 -0.51 4.01 3.72 1bbpA1 ASP 79 H -0.04 0.11 0.17 -0.55 8.40 8.10 1bbpA1 ASP 79 HA -0.04 0.13 0.45 -0.75 4.63 4.41 1bbpA1 ASP 79 HB2 -0.01 -0.13 0.08 -0.04 2.71 2.61 1bbpA1 ASP 79 HB3 -0.01 0.04 0.12 -0.04 2.70 2.81 1bbpA1 SER 80 H -0.06 0.17 0.21 -0.55 8.46 8.23 1bbpA1 SER 80 HA -0.05 0.13 0.33 -0.75 4.49 4.15 1bbpA1 SER 80 HB2 0.03 -0.04 0.04 -0.04 3.95 3.94 1bbpA1 SER 80 HB3 0.18 -0.05 0.00 -0.04 3.93 4.03 1bbpA1 LYS 84 H 0.05 -0.04 -0.42 -0.55 8.42 7.46 1bbpA1 LYS 84 HA 0.16 0.40 0.56 -0.75 4.32 4.68 1bbpA1 LYS 84 HB2 0.04 -0.07 -0.00 -0.04 1.87 1.80 1bbpA1 LYS 84 HB3 0.05 0.20 -0.03 -0.04 1.79 1.97 1bbpA1 LYS 84 HG2 0.06 0.15 -0.07 -0.04 1.46 1.56 1bbpA1 LYS 84 HG3 0.05 -0.11 -0.03 -0.04 1.46 1.32 1bbpA1 LYS 84 HD2 0.02 -0.04 0.00 -0.04 1.69 1.64 1bbpA1 LYS 84 HD3 0.03 0.09 0.03 -0.04 1.68 1.78 1bbpA1 LYS 84 HE2 0.03 0.03 -0.06 -0.04 2.99 2.95 1bbpA1 LYS 84 HE3 0.03 -0.04 -0.02 -0.04 2.99 2.92 1bbpA1 ILE 85 H 0.03 0.27 -0.21 -0.55 8.25 7.79 1bbpA1 ILE 85 HA 0.01 0.22 0.76 -0.75 4.18 4.41 1bbpA1 ILE 85 HB -0.02 0.00 0.22 -0.04 1.89 2.06 1bbpA1 ILE 85 HG12 -0.02 0.05 0.04 -0.04 1.49 1.52 1bbpA1 ILE 85 HG13 0.00 0.05 0.01 -0.04 1.21 1.23 1bbpA1 ILE 85 HG23 -0.05 -0.01 -0.03 -0.04 0.93 0.80 1bbpA1 ILE 85 HD13 -0.01 -0.03 0.04 -0.04 0.88 0.84 1bbpA1 GLY 86 H -0.03 0.89 0.17 -0.55 8.43 8.91 1bbpA1 GLY 86 HA2 -0.41 0.05 0.17 -0.51 4.01 3.31 1bbpA1 GLY 86 HA3 -0.20 -0.04 0.41 -0.51 4.01 3.67 1bbpA1 LYS 87 H -0.13 0.74 -0.52 -0.55 8.42 7.96 1bbpA1 LYS 87 HA -0.16 0.33 1.10 -0.75 4.32 4.83 1bbpA1 LYS 87 HB2 -0.13 0.05 0.08 -0.04 1.87 1.82 1bbpA1 LYS 87 HB3 -0.12 0.01 -0.09 -0.04 1.79 1.56 1bbpA1 LYS 87 HG2 -0.09 -0.04 -0.08 -0.04 1.46 1.21 1bbpA1 LYS 87 HG3 -0.14 -0.09 0.05 -0.04 1.46 1.24 1bbpA1 LYS 87 HD2 -0.11 0.01 -0.05 -0.04 1.69 1.51 1bbpA1 LYS 87 HD3 -0.07 0.04 -0.06 -0.04 1.68 1.55 1bbpA1 LYS 87 HE2 -0.05 0.01 -0.02 -0.04 2.99 2.88 1bbpA1 LYS 87 HE3 -0.08 -0.05 -0.02 -0.04 2.99 2.80 1bbpA1 ILE 88 H -0.05 0.78 0.26 -0.55 8.25 8.69 1bbpA1 ILE 88 HA -0.07 0.07 0.82 -0.75 4.18 4.24 1bbpA1 ILE 88 HB 0.22 -0.05 -0.03 -0.04 1.89 1.99 1bbpA1 ILE 88 HG12 0.03 0.07 -0.31 -0.04 1.49 1.23 1bbpA1 ILE 88 HG13 -0.22 -0.07 -0.52 -0.04 1.21 0.36 1bbpA1 ILE 88 HG23 0.22 0.02 -0.37 -0.04 0.93 0.76 1bbpA1 ILE 88 HD13 -0.71 -0.01 -0.23 -0.04 0.88 -0.11 1bbpA1 TYR 89 H -0.17 0.51 0.15 -0.55 8.29 8.22 1bbpA1 TYR 89 HA -0.05 0.17 0.56 -0.75 4.56 4.49 1bbpA1 TYR 89 HB2 -0.84 0.10 0.08 -0.04 3.06 2.36 1bbpA1 TYR 89 HB3 -0.41 -0.07 -0.22 -0.04 2.98 2.23 1bbpA1 TYR 89 HD2 0.04 0.08 -0.31 -0.04 7.15 6.92 1bbpA1 TYR 89 HE2 0.05 0.07 -0.02 -0.04 6.85 6.91 1bbpA1 HIS 90 H 0.15 0.82 0.31 -0.55 8.41 9.14 1bbpA1 HIS 90 HA -0.15 0.26 1.02 -0.75 4.63 5.00 1bbpA1 HIS 90 HB2 -0.18 -0.02 0.14 -0.04 3.26 3.16 1bbpA1 HIS 90 HB3 -0.18 -0.01 -0.03 -0.04 3.20 2.93 1bbpA1 HIS 90 HD2 -0.25 -0.02 -0.18 -0.04 6.97 6.48 1bbpA1 HIS 90 HE1 -0.21 -0.03 -0.25 -0.04 7.75 7.21 1bbpA1 LYS 91 H -0.13 0.76 0.28 -0.55 8.42 8.77 1bbpA1 LYS 91 HA -0.03 0.32 1.00 -0.75 4.32 4.85 1bbpA1 LYS 91 HB2 0.03 -0.03 0.02 -0.04 1.87 1.86 1bbpA1 LYS 91 HB3 0.06 -0.04 0.23 -0.04 1.79 2.00 1bbpA1 LYS 91 HG2 -0.00 -0.00 -0.20 -0.04 1.46 1.21 1bbpA1 LYS 91 HG3 0.01 0.01 -0.16 -0.04 1.46 1.27 1bbpA1 LYS 91 HD2 0.10 0.01 -0.07 -0.04 1.69 1.69 1bbpA1 LYS 91 HD3 0.11 -0.03 -0.02 -0.04 1.68 1.70 1bbpA1 LYS 91 HE2 0.00 -0.02 -0.09 -0.04 2.99 2.84 1bbpA1 LYS 91 HE3 -0.00 0.01 -0.10 -0.04 2.99 2.86 1bbpA1 LEU 92 H -0.03 0.47 0.36 -0.55 8.37 8.62 1bbpA1 LEU 92 HA -0.11 0.20 0.92 -0.75 4.35 4.60 1bbpA1 LEU 92 HB2 0.02 -0.02 -0.07 -0.04 1.64 1.53 1bbpA1 LEU 92 HB3 -0.28 0.01 -0.04 -0.04 1.64 1.28 1bbpA1 LEU 92 HG -0.04 -0.07 -0.58 -0.04 1.64 0.91 1bbpA1 LEU 92 HD13 0.00 -0.00 -0.16 -0.04 0.93 0.73 1bbpA1 LEU 92 HD23 -0.10 0.02 -0.22 -0.04 0.89 0.55 1bbpA1 THR 93 H -0.26 0.26 0.18 -0.55 8.28 7.91 1bbpA1 THR 93 HA -0.06 0.32 1.05 -0.75 4.39 4.94 1bbpA1 THR 93 HB -0.15 0.00 0.11 -0.04 4.32 4.24 1bbpA1 THR 93 HG23 -0.05 -0.06 -0.47 -0.04 1.22 0.59 1bbpA1 TYR 94 H 0.08 0.68 0.28 -0.55 8.29 8.79 1bbpA1 TYR 94 HA -0.02 0.16 1.05 -0.75 4.56 5.00 1bbpA1 TYR 94 HB2 -0.00 0.03 0.09 -0.04 3.06 3.14 1bbpA1 TYR 94 HB3 0.01 0.01 -0.03 -0.04 2.98 2.93 1bbpA1 TYR 94 HD2 -0.03 0.00 -0.07 -0.04 7.15 7.01 1bbpA1 TYR 94 HE2 -0.06 0.02 -0.09 -0.04 6.85 6.67 1bbpA1 GLY 95 H 0.08 0.22 0.14 -0.55 8.43 8.32 1bbpA1 GLY 95 HA2 0.04 0.07 0.34 -0.51 4.01 3.95 1bbpA1 GLY 95 HA3 0.06 0.11 0.46 -0.51 4.01 4.14 1bbpA1 GLY 96 H -0.00 0.07 -0.39 -0.55 8.43 7.56 1bbpA1 GLY 96 HA2 -0.02 -0.00 0.09 -0.51 4.01 3.58 1bbpA1 GLY 96 HA3 0.00 0.11 0.38 -0.51 4.01 3.98 1bbpA1 VAL 97 H 0.03 0.35 -0.76 -0.55 8.24 7.32 1bbpA1 VAL 97 HA 0.01 0.18 0.98 -0.75 4.13 4.55 1bbpA1 VAL 97 HB 0.05 0.16 0.14 -0.04 2.12 2.44 1bbpA1 VAL 97 HG13 0.03 -0.02 -0.13 -0.04 0.97 0.81 1bbpA1 VAL 97 HG23 0.03 0.03 -0.14 -0.04 0.95 0.82 1bbpA1 THR 98 H 0.00 0.22 0.12 -0.55 8.28 8.07 1bbpA1 THR 98 HA -0.01 0.26 0.98 -0.75 4.39 4.86 1bbpA1 THR 98 HB -0.01 -0.01 0.11 -0.04 4.32 4.36 1bbpA1 THR 98 HG23 -0.02 -0.01 -0.26 -0.04 1.22 0.89 1bbpA1 LYS 99 H 0.01 0.55 0.37 -0.55 8.42 8.80 1bbpA1 LYS 99 HA -0.00 0.23 1.07 -0.75 4.32 4.87 1bbpA1 LYS 99 HB2 0.04 -0.01 -0.02 -0.04 1.87 1.83 1bbpA1 LYS 99 HB3 0.03 0.02 0.02 -0.04 1.79 1.82 1bbpA1 LYS 99 HG2 0.04 0.04 -0.17 -0.04 1.46 1.33 1bbpA1 LYS 99 HG3 0.05 -0.01 -0.34 -0.04 1.46 1.11 1bbpA1 LYS 99 HD2 0.08 -0.02 -0.05 -0.04 1.69 1.67 1bbpA1 LYS 99 HD3 0.08 0.02 -0.04 -0.04 1.68 1.70 1bbpA1 LYS 99 HE2 0.06 0.01 -0.02 -0.04 2.99 2.99 1bbpA1 LYS 99 HE3 0.05 0.00 -0.07 -0.04 2.99 2.93 1bbpA1 GLU 100 H -0.04 0.19 0.12 -0.55 8.60 8.32 1bbpA1 GLU 100 HA -0.06 0.12 0.74 -0.75 4.29 4.34 1bbpA1 GLU 100 HB2 -0.29 -0.01 0.17 -0.04 2.09 1.92 1bbpA1 GLU 100 HB3 -0.69 0.02 -0.04 -0.04 1.99 1.23 1bbpA1 GLU 100 HG2 -0.27 0.03 -0.08 -0.04 2.34 1.98 1bbpA1 GLU 100 HG3 -0.10 -0.02 -0.11 -0.04 2.34 2.07 1bbpA1 ASN 101 H 0.02 0.64 0.16 -0.55 8.53 8.80 1bbpA1 ASN 101 HA 0.08 0.09 0.66 -0.75 4.76 4.84 1bbpA1 ASN 101 HB2 -0.18 0.10 0.22 -0.04 2.88 2.97 1bbpA1 ASN 101 HB3 -0.64 -0.01 0.01 -0.04 2.79 2.11 1bbpA1 ASN 101 HD21 -0.00 -0.02 -0.10 -0.04 7.03 6.87 1bbpA1 ASN 101 HD22 -0.00 0.03 -0.07 -0.04 7.74 7.65 1bbpA1 VAL 102 H 0.19 0.17 0.17 -0.55 8.24 8.22 1bbpA1 VAL 102 HA 0.03 0.15 0.65 -0.75 4.13 4.20 1bbpA1 VAL 102 HB 0.09 -0.03 0.17 -0.04 2.12 2.32 1bbpA1 VAL 102 HG13 -0.05 -0.01 -0.27 -0.04 0.97 0.59 1bbpA1 VAL 102 HG23 -0.01 0.01 -0.04 -0.04 0.95 0.87 1bbpA1 PHE 103 H 0.16 0.77 0.31 -0.55 8.34 9.02 1bbpA1 PHE 103 HA 0.01 0.14 0.58 -0.75 4.62 4.60 1bbpA1 PHE 103 HB2 -0.38 -0.01 -0.06 -0.04 3.15 2.65 1bbpA1 PHE 103 HB3 -0.14 0.11 0.13 -0.04 3.06 3.11 1bbpA1 PHE 103 HD2 -0.11 -0.00 -0.24 -0.04 7.28 6.89 1bbpA1 PHE 103 HE2 0.01 -0.00 -0.22 -0.04 7.38 7.13 1bbpA1 PHE 103 HZ -0.03 -0.01 -0.19 -0.04 7.32 7.04 1bbpA1 ASN 104 H -0.29 0.61 0.32 -0.55 8.53 8.63 1bbpA1 ASN 104 HA -0.22 0.30 1.06 -0.75 4.76 5.14 1bbpA1 ASN 104 HB2 -0.03 -0.05 0.15 -0.04 2.88 2.91 1bbpA1 ASN 104 HB3 -0.10 0.00 -0.18 -0.04 2.79 2.47 1bbpA1 ASN 104 HD21 0.03 -0.04 -0.07 -0.04 7.03 6.91 1bbpA1 ASN 104 HD22 0.05 0.30 0.10 -0.04 7.74 8.14 1bbpA1 VAL 105 H -0.34 0.92 0.24 -0.55 8.24 8.51 1bbpA1 VAL 105 HA -0.40 0.10 0.69 -0.75 4.13 3.76 1bbpA1 VAL 105 HB -0.30 -0.08 0.24 -0.04 2.12 1.93 1bbpA1 VAL 105 HG13 -0.05 -0.03 -0.14 -0.04 0.97 0.71 1bbpA1 VAL 105 HG23 -0.60 0.04 -0.13 -0.04 0.95 0.21 1bbpA1 LEU 106 H -0.23 0.56 0.48 -0.55 8.37 8.63 1bbpA1 LEU 106 HA -0.15 0.15 0.70 -0.75 4.35 4.30 1bbpA1 LEU 106 HB2 -0.33 0.01 0.06 -0.04 1.64 1.34 1bbpA1 LEU 106 HB3 -0.24 -0.02 0.02 -0.04 1.64 1.36 1bbpA1 LEU 106 HG -0.12 0.09 -0.01 -0.04 1.64 1.56 1bbpA1 LEU 106 HD13 -0.05 -0.02 -0.13 -0.04 0.93 0.69 1bbpA1 LEU 106 HD23 -0.08 0.00 -0.14 -0.04 0.89 0.63 1bbpA1 SER 107 H -0.22 0.37 0.22 -0.55 8.46 8.28 1bbpA1 SER 107 HA -0.13 0.18 0.68 -0.75 4.49 4.46 1bbpA1 SER 107 HB2 -0.88 0.14 -0.16 -0.04 3.95 3.00 1bbpA1 SER 107 HB3 -0.30 -0.09 0.03 -0.04 3.93 3.53 1bbpA1 THR 108 H -0.06 0.38 0.21 -0.55 8.28 8.26 1bbpA1 THR 108 HA -0.77 0.18 0.46 -0.75 4.39 3.51 1bbpA1 THR 108 HB -0.07 0.10 -0.01 -0.04 4.32 4.30 1bbpA1 THR 108 HG23 0.03 0.00 -0.19 -0.04 1.22 1.03 1bbpA1 ASP 109 H -0.50 0.25 0.27 -0.55 8.40 7.87 1bbpA1 ASP 109 HA -0.01 0.32 0.97 -0.75 4.63 5.16 1bbpA1 ASP 109 HB2 0.10 0.10 0.19 -0.04 2.71 3.06 1bbpA1 ASP 109 HB3 0.25 0.07 0.04 -0.04 2.70 3.01 1bbpA1 ASN 110 H -0.10 0.08 -0.02 -0.55 8.53 7.94 1bbpA1 ASN 110 HA -0.09 0.06 0.27 -0.75 4.76 4.25 1bbpA1 ASN 110 HB2 -0.04 0.15 -0.01 -0.04 2.88 2.93 1bbpA1 ASN 110 HB3 -0.09 0.01 0.25 -0.04 2.79 2.92 1bbpA1 ASN 110 HD21 -0.05 0.20 -0.08 -0.04 7.03 7.06 1bbpA1 ASN 110 HD22 -0.04 0.03 -0.15 -0.04 7.74 7.54 1bbpA1 LYS 111 H 0.06 -0.23 -0.24 -0.55 8.42 7.45 1bbpA1 LYS 111 HA 0.05 0.24 0.79 -0.75 4.32 4.64 1bbpA1 LYS 111 HB2 0.04 0.20 -0.25 -0.04 1.87 1.82 1bbpA1 LYS 111 HB3 0.07 -0.22 0.02 -0.04 1.79 1.62 1bbpA1 LYS 111 HG2 0.03 -0.02 -0.19 -0.04 1.46 1.23 1bbpA1 LYS 111 HG3 0.03 0.06 0.02 -0.04 1.46 1.52 1bbpA1 LYS 111 HD2 0.04 0.07 -0.01 -0.04 1.69 1.75 1bbpA1 LYS 111 HD3 0.06 -0.11 -0.02 -0.04 1.68 1.58 1bbpA1 LYS 111 HE2 0.03 -0.03 -0.02 -0.04 2.99 2.93 1bbpA1 LYS 111 HE3 0.02 0.05 -0.00 -0.04 2.99 3.02 1bbpA1 ASN 112 H 0.13 -0.06 0.16 -0.55 8.53 8.22 1bbpA1 ASN 112 HA 0.02 0.27 0.88 -0.75 4.76 5.18 1bbpA1 ASN 112 HB2 0.27 -0.07 0.13 -0.04 2.88 3.17 1bbpA1 ASN 112 HB3 0.19 -0.02 -0.02 -0.04 2.79 2.90 1bbpA1 ASN 112 HD21 0.02 0.06 -0.04 -0.04 7.03 7.03 1bbpA1 ASN 112 HD22 0.00 0.03 0.06 -0.04 7.74 7.79 1bbpA1 TYR 113 H 0.16 -0.09 0.23 -0.55 8.29 8.03 1bbpA1 TYR 113 HA 0.54 0.38 0.96 -0.75 4.56 5.68 1bbpA1 TYR 113 HB2 0.24 0.17 0.13 -0.04 3.06 3.56 1bbpA1 TYR 113 HB3 0.20 -0.07 -0.07 -0.04 2.98 3.00 1bbpA1 TYR 113 HD2 0.13 -0.02 -0.13 -0.04 7.15 7.09 1bbpA1 TYR 113 HE2 0.05 0.05 -0.19 -0.04 6.85 6.72 1bbpA1 ILE 114 H 0.39 0.81 0.36 -0.55 8.25 9.26 1bbpA1 ILE 114 HA -0.05 0.12 0.67 -0.75 4.18 4.16 1bbpA1 ILE 114 HB -0.16 -0.00 -0.03 -0.04 1.89 1.66 1bbpA1 ILE 114 HG12 0.01 -0.00 -0.08 -0.04 1.49 1.38 1bbpA1 ILE 114 HG13 -0.12 -0.02 -0.25 -0.04 1.21 0.78 1bbpA1 ILE 114 HG23 0.09 0.00 -0.23 -0.04 0.93 0.75 1bbpA1 ILE 114 HD13 -0.83 0.02 -0.24 -0.04 0.88 -0.20 1bbpA1 ILE 115 H 0.02 0.73 0.33 -0.55 8.25 8.78 1bbpA1 ILE 115 HA 0.18 0.32 1.24 -0.75 4.18 5.17 1bbpA1 ILE 115 HB -0.11 -0.09 0.22 -0.04 1.89 1.87 1bbpA1 ILE 115 HG12 0.24 0.03 -0.10 -0.04 1.49 1.62 1bbpA1 ILE 115 HG13 0.43 -0.10 -0.21 -0.04 1.21 1.29 1bbpA1 ILE 115 HG23 0.09 0.02 -0.08 -0.04 0.93 0.91 1bbpA1 ILE 115 HD13 0.16 -0.00 -0.05 -0.04 0.88 0.95 1bbpA1 GLY 116 H 0.20 0.65 0.38 -0.55 8.43 9.11 1bbpA1 GLY 116 HA2 -0.36 0.26 1.23 -0.51 4.01 4.63 1bbpA1 GLY 116 HA3 -0.66 -0.02 0.28 -0.51 4.01 3.10 1bbpA1 TYR 117 H -0.31 0.56 0.40 -0.55 8.29 8.40 1bbpA1 TYR 117 HA -0.01 0.31 1.03 -0.75 4.56 5.14 1bbpA1 TYR 117 HB2 -0.10 -0.05 -0.14 -0.04 3.06 2.74 1bbpA1 TYR 117 HB3 -0.12 -0.01 0.08 -0.04 2.98 2.89 1bbpA1 TYR 117 HD2 -0.09 -0.02 -0.13 -0.04 7.15 6.86 1bbpA1 TYR 117 HE2 -0.01 0.00 -0.11 -0.04 6.85 6.69 1bbpA1 TYR 118 H -0.13 0.76 0.37 -0.55 8.29 8.74 1bbpA1 TYR 118 HA -0.24 0.25 0.91 -0.75 4.56 4.73 1bbpA1 TYR 118 HB2 0.14 0.01 -0.15 -0.04 3.06 3.02 1bbpA1 TYR 118 HB3 0.21 -0.04 0.02 -0.04 2.98 3.13 1bbpA1 TYR 118 HD2 -0.47 0.08 -0.06 -0.04 7.15 6.66 1bbpA1 TYR 118 HE2 -0.46 -0.03 -0.06 -0.04 6.85 6.26 1bbpA1 CYS 119 H -0.48 0.24 0.18 -0.55 8.50 7.89 1bbpA1 CYS 119 HA -0.37 0.33 1.09 -0.75 4.58 4.88 1bbpA1 CYS 119 HB2 -0.27 0.01 -0.07 -0.04 2.97 2.60 1bbpA1 CYS 119 HB3 -0.18 -0.02 0.13 -0.04 2.97 2.86 1bbpA1 LYS 120 H -0.15 0.68 0.30 -0.55 8.42 8.69 1bbpA1 LYS 120 HA -0.13 0.11 0.88 -0.75 4.32 4.43 1bbpA1 LYS 120 HB2 -0.09 0.01 0.07 -0.04 1.87 1.82 1bbpA1 LYS 120 HB3 0.19 -0.07 0.25 -0.04 1.79 2.12 1bbpA1 LYS 120 HG2 0.10 0.01 -0.23 -0.04 1.46 1.30 1bbpA1 LYS 120 HG3 0.11 0.02 0.03 -0.04 1.46 1.58 1bbpA1 LYS 120 HD2 0.18 -0.00 -0.03 -0.04 1.69 1.80 1bbpA1 LYS 120 HD3 0.22 -0.03 -0.03 -0.04 1.68 1.81 1bbpA1 LYS 120 HE2 0.08 -0.01 -0.07 -0.04 2.99 2.95 1bbpA1 LYS 120 HE3 0.09 0.02 -0.04 -0.04 2.99 3.02 1bbpA1 TYR 121 H 0.16 0.19 0.17 -0.55 8.29 8.25 1bbpA1 TYR 121 HA 0.12 0.24 0.90 -0.75 4.56 5.07 1bbpA1 TYR 121 HB2 0.02 -0.00 -0.01 -0.04 3.06 3.03 1bbpA1 TYR 121 HB3 0.03 -0.03 0.09 -0.04 2.98 3.04 1bbpA1 TYR 121 HD2 0.09 -0.01 -0.15 -0.04 7.15 7.03 1bbpA1 TYR 121 HE2 0.08 0.11 -0.28 -0.04 6.85 6.72 1bbpA1 ASP 122 H -0.47 0.93 0.38 -0.55 8.40 8.69 1bbpA1 ASP 122 HA -0.16 0.12 0.84 -0.75 4.63 4.67 1bbpA1 ASP 122 HB2 -0.11 0.09 0.00 -0.04 2.71 2.65 1bbpA1 ASP 122 HB3 -0.22 -0.09 0.14 -0.04 2.70 2.49 1bbpA1 GLU 123 H -0.12 0.23 0.16 -0.55 8.60 8.32 1bbpA1 GLU 123 HA -0.09 0.14 0.35 -0.75 4.29 3.93 1bbpA1 GLU 123 HB2 0.01 -0.04 0.12 -0.04 2.09 2.14 1bbpA1 GLU 123 HB3 0.06 0.06 -0.01 -0.04 1.99 2.05 1bbpA1 GLU 123 HG2 0.26 0.02 -0.00 -0.04 2.34 2.57 1bbpA1 GLU 123 HG3 0.09 0.03 0.07 -0.04 2.34 2.49 1bbpA1 ASP 124 H -0.07 0.05 -0.04 -0.55 8.40 7.80 1bbpA1 ASP 124 HA -0.02 0.13 0.38 -0.75 4.63 4.37 1bbpA1 ASP 124 HB2 -0.05 -0.06 0.05 -0.04 2.71 2.61 1bbpA1 ASP 124 HB3 -0.03 0.07 -0.05 -0.04 2.70 2.65 1bbpA1 LYS 125 H -0.11 0.01 -0.30 -0.55 8.42 7.46 1bbpA1 LYS 125 HA -0.05 0.22 0.75 -0.75 4.32 4.50 1bbpA1 LYS 125 HB2 -0.11 -0.03 -0.12 -0.04 1.87 1.58 1bbpA1 LYS 125 HB3 -0.08 0.04 0.04 -0.04 1.79 1.76 1bbpA1 LYS 125 HG2 -0.07 -0.16 -0.11 -0.04 1.46 1.08 1bbpA1 LYS 125 HG3 -0.09 0.02 -0.06 -0.04 1.46 1.29 1bbpA1 LYS 125 HD2 -0.06 0.04 -0.04 -0.04 1.69 1.58 1bbpA1 LYS 125 HD3 -0.05 0.07 -0.21 -0.04 1.68 1.45 1bbpA1 LYS 125 HE2 -0.05 0.02 -0.05 -0.04 2.99 2.87 1bbpA1 LYS 125 HE3 -0.05 -0.03 -0.08 -0.04 2.99 2.79 1bbpA1 LYS 126 H -0.12 0.09 -0.35 -0.55 8.42 7.49 1bbpA1 LYS 126 HA -0.06 0.08 0.30 -0.75 4.32 3.89 1bbpA1 LYS 126 HB2 0.03 0.09 -0.15 -0.04 1.87 1.79 1bbpA1 LYS 126 HB3 0.10 -0.07 0.14 -0.04 1.79 1.91 1bbpA1 LYS 126 HG2 0.04 0.19 0.03 -0.04 1.46 1.69 1bbpA1 LYS 126 HG3 0.02 0.02 -0.23 -0.04 1.46 1.23 1bbpA1 LYS 126 HD2 0.06 -0.04 -0.01 -0.04 1.69 1.66 1bbpA1 LYS 126 HD3 0.12 -0.04 0.01 -0.04 1.68 1.72 1bbpA1 LYS 126 HE2 0.04 0.07 0.02 -0.04 2.99 3.08 1bbpA1 LYS 126 HE3 0.03 -0.01 -0.01 -0.04 2.99 2.95 1bbpA1 GLY 127 H -0.22 0.14 0.02 -0.55 8.43 7.82 1bbpA1 GLY 127 HA2 0.09 0.07 1.09 -0.51 4.01 4.75 1bbpA1 GLY 127 HA3 -0.04 -0.00 0.23 -0.51 4.01 3.69 1bbpA1 HIS 128 H -0.15 0.74 0.35 -0.55 8.41 8.80 1bbpA1 HIS 128 HA 0.08 0.08 1.06 -0.75 4.63 5.10 1bbpA1 HIS 128 HB2 0.18 0.03 -0.18 -0.04 3.26 3.24 1bbpA1 HIS 128 HB3 0.39 -0.04 -0.38 -0.04 3.20 3.13 1bbpA1 HIS 128 HD2 0.21 -0.04 -0.51 -0.04 6.97 6.59 1bbpA1 HIS 128 HE1 0.08 0.09 -0.31 -0.04 7.75 7.57 1bbpA1 GLN 129 H 0.23 0.64 0.38 -0.55 8.47 9.16 1bbpA1 GLN 129 HA 0.08 0.28 1.14 -0.75 4.36 5.11 1bbpA1 GLN 129 HB2 0.23 -0.06 0.04 -0.04 2.15 2.31 1bbpA1 GLN 129 HB3 0.29 -0.10 0.15 -0.04 2.02 2.33 1bbpA1 GLN 129 HG2 -0.43 0.14 -0.20 -0.04 2.40 1.88 1bbpA1 GLN 129 HG3 -0.44 0.07 -0.04 -0.04 2.39 1.94 1bbpA1 GLN 129 HE21 -0.34 -0.18 0.05 -0.04 6.97 6.46 1bbpA1 GLN 129 HE22 -0.70 0.13 0.08 -0.04 7.69 7.16 1bbpA1 ASP 130 H 0.09 0.63 0.35 -0.55 8.40 8.92 1bbpA1 ASP 130 HA 0.18 0.12 0.87 -0.75 4.63 5.04 1bbpA1 ASP 130 HB2 0.40 0.01 0.15 -0.04 2.71 3.22 1bbpA1 ASP 130 HB3 0.50 -0.02 -0.07 -0.04 2.70 3.06 1bbpA1 PHE 131 H 0.05 0.67 0.37 -0.55 8.34 8.87 1bbpA1 PHE 131 HA -0.28 0.21 0.95 -0.75 4.62 4.76 1bbpA1 PHE 131 HB2 -0.10 -0.04 0.24 -0.04 3.15 3.21 1bbpA1 PHE 131 HB3 -0.94 0.01 0.02 -0.04 3.06 2.11 1bbpA1 PHE 131 HD2 -0.04 0.07 -0.14 -0.04 7.28 7.12 1bbpA1 PHE 131 HE2 0.03 -0.07 -0.07 -0.04 7.38 7.23 1bbpA1 PHE 131 HZ 0.06 -0.05 -0.04 -0.04 7.32 7.24 1bbpA1 VAL 132 H -0.63 0.21 0.22 -0.55 8.24 7.50 1bbpA1 VAL 132 HA -0.22 0.34 0.90 -0.75 4.13 4.39 1bbpA1 VAL 132 HB -1.12 -0.07 0.07 -0.04 2.12 0.95 1bbpA1 VAL 132 HG13 -0.19 0.00 -0.12 -0.04 0.97 0.62 1bbpA1 VAL 132 HG23 -0.36 -0.01 -0.22 -0.04 0.95 0.32 1bbpA1 TRP 133 H 0.21 0.61 0.33 -0.55 7.97 8.57 1bbpA1 TRP 133 HA 0.09 0.25 0.78 -0.75 4.62 4.98 1bbpA1 TRP 133 HB2 0.24 -0.09 -0.02 -0.04 3.23 3.32 1bbpA1 TRP 133 HB3 0.17 0.04 -0.17 -0.04 3.23 3.24 1bbpA1 TRP 133 HD1 0.13 0.05 -0.05 -0.04 7.22 7.31 1bbpA1 TRP 133 HE1 0.13 -0.01 -0.11 -0.04 10.20 10.18 1bbpA1 TRP 133 HE3 0.36 -0.01 -0.28 -0.04 7.59 7.62 1bbpA1 TRP 133 HZ2 0.24 -0.02 -0.12 -0.04 7.44 7.50 1bbpA1 TRP 133 HZ3 0.24 -0.03 -0.25 -0.04 7.13 7.06 1bbpA1 TRP 133 HH2 0.03 -0.01 -0.14 -0.04 7.19 7.04 1bbpA1 VAL 134 H 0.23 0.78 0.16 -0.55 8.24 8.87 1bbpA1 VAL 134 HA 0.27 0.22 1.03 -0.75 4.13 4.89 1bbpA1 VAL 134 HB 0.18 -0.13 0.19 -0.04 2.12 2.32 1bbpA1 VAL 134 HG13 0.26 -0.00 -0.10 -0.04 0.97 1.08 1bbpA1 VAL 134 HG23 0.12 0.00 -0.16 -0.04 0.95 0.86 1bbpA1 LEU 135 H 0.34 0.73 0.35 -0.55 8.37 9.25 1bbpA1 LEU 135 HA 0.44 0.32 0.97 -0.75 4.35 5.32 1bbpA1 LEU 135 HB2 0.22 -0.08 0.09 -0.04 1.64 1.82 1bbpA1 LEU 135 HB3 0.46 0.03 -0.05 -0.04 1.64 2.03 1bbpA1 LEU 135 HG 0.34 -0.06 -0.29 -0.04 1.64 1.59 1bbpA1 LEU 135 HD13 0.04 -0.01 -0.17 -0.04 0.93 0.75 1bbpA1 LEU 135 HD23 0.22 0.02 -0.21 -0.04 0.89 0.88 1bbpA1 SER 136 H 0.52 0.67 0.33 -0.55 8.46 9.43 1bbpA1 SER 136 HA 0.54 0.22 0.92 -0.75 4.49 5.41 1bbpA1 SER 136 HB2 0.34 -0.07 -0.07 -0.04 3.95 4.11 1bbpA1 SER 136 HB3 0.32 0.18 0.03 -0.04 3.93 4.41 1bbpA1 ARG 137 H -0.05 0.55 0.37 -0.55 8.46 8.77 1bbpA1 ARG 137 HA -0.38 0.27 0.77 -0.75 4.34 4.24 1bbpA1 ARG 137 HB2 -0.24 -0.08 0.25 -0.04 1.90 1.78 1bbpA1 ARG 137 HB3 -0.32 -0.01 0.25 -0.04 1.80 1.69 1bbpA1 ARG 137 HG2 -1.67 0.10 0.03 -0.04 1.67 0.08 1bbpA1 ARG 137 HG3 -1.25 -0.05 0.07 -0.04 1.67 0.40 1bbpA1 ARG 137 HD2 -0.33 -0.02 0.16 -0.04 3.22 2.99 1bbpA1 ARG 137 HD3 -0.46 -0.05 0.11 -0.04 3.22 2.78 1bbpA1 SER 138 H 0.10 0.04 -0.24 -0.55 8.46 7.81 1bbpA1 SER 138 HA -0.02 0.22 0.92 -0.75 4.49 4.86 1bbpA1 SER 138 HB2 -0.01 0.01 -0.05 -0.04 3.95 3.86 1bbpA1 SER 138 HB3 0.02 -0.04 -0.02 -0.04 3.93 3.85 1bbpA1 LYS 139 H -0.50 0.17 0.13 -0.55 8.42 7.67 1bbpA1 LYS 139 HA -0.89 0.10 0.32 -0.75 4.32 3.09 1bbpA1 LYS 139 HB2 -0.56 -0.05 0.11 -0.04 1.87 1.32 1bbpA1 LYS 139 HB3 -0.76 0.01 0.03 -0.04 1.79 1.04 1bbpA1 LYS 139 HG2 -2.38 0.05 0.02 -0.04 1.46 -0.90 1bbpA1 LYS 139 HG3 -2.16 0.00 0.05 -0.04 1.46 -0.69 1bbpA1 LYS 139 HD2 -0.62 -0.04 0.04 -0.04 1.69 1.02 1bbpA1 LYS 139 HD3 -0.58 0.01 0.03 -0.04 1.68 1.10 1bbpA1 LYS 139 HE2 -1.16 0.01 -0.00 -0.04 2.99 1.80 1bbpA1 LYS 139 HE3 -0.45 -0.02 0.01 -0.04 2.99 2.48 1bbpA1 VAL 140 H -0.15 0.04 -0.29 -0.55 8.24 7.30 1bbpA1 VAL 140 HA 0.04 0.19 0.85 -0.75 4.13 4.45 1bbpA1 VAL 140 HB -0.05 -0.06 -0.00 -0.04 2.12 1.96 1bbpA1 VAL 140 HG13 -0.00 0.02 -0.23 -0.04 0.97 0.72 1bbpA1 VAL 140 HG23 -0.05 0.00 -0.17 -0.04 0.95 0.70 1bbpA1 LEU 141 H 0.08 0.20 0.08 -0.55 8.37 8.19 1bbpA1 LEU 141 HA 0.07 0.01 0.44 -0.75 4.35 4.11 1bbpA1 LEU 141 HB2 0.06 0.06 0.10 -0.04 1.64 1.82 1bbpA1 LEU 141 HB3 0.04 -0.11 -0.13 -0.04 1.64 1.40 1bbpA1 LEU 141 HG 0.16 0.07 -0.04 -0.04 1.64 1.79 1bbpA1 LEU 141 HD13 0.13 0.01 -0.08 -0.04 0.93 0.95 1bbpA1 LEU 141 HD23 0.11 -0.01 -0.16 -0.04 0.89 0.78 1bbpA1 THR 142 H 0.03 0.18 0.27 -0.55 8.28 8.21 1bbpA1 THR 142 HA 0.01 0.22 0.87 -0.75 4.39 4.73 1bbpA1 THR 142 HB 0.01 -0.03 -0.16 -0.04 4.32 4.09 1bbpA1 THR 142 HG23 -0.00 0.02 0.00 -0.04 1.22 1.20 1bbpA1 GLY 143 H 0.01 0.24 0.15 -0.55 8.43 8.28 1bbpA1 GLY 143 HA2 0.01 0.15 0.32 -0.51 4.01 3.98 1bbpA1 GLY 143 HA3 0.02 0.04 0.47 -0.51 4.01 4.02 1bbpA1 GLU 144 H 0.03 0.21 0.23 -0.55 8.60 8.53 1bbpA1 GLU 144 HA 0.03 0.11 0.44 -0.75 4.29 4.12 1bbpA1 GLU 144 HB2 0.06 0.00 0.05 -0.04 2.09 2.16 1bbpA1 GLU 144 HB3 0.06 0.06 0.00 -0.04 1.99 2.07 1bbpA1 GLU 144 HG2 0.03 0.05 0.06 -0.04 2.34 2.44 1bbpA1 GLU 144 HG3 0.03 -0.06 0.13 -0.04 2.34 2.41 1bbpA1 ALA 145 H 0.05 0.30 -0.05 -0.55 8.40 8.16 1bbpA1 ALA 145 HA 0.10 0.09 0.60 -0.75 4.34 4.37 1bbpA1 ALA 145 HB3 0.13 0.02 0.10 -0.04 1.41 1.62 1bbpA1 LYS 146 H 0.01 0.28 -0.47 -0.55 8.42 7.68 1bbpA1 LYS 146 HA -0.03 0.04 0.13 -0.75 4.32 3.70 1bbpA1 LYS 146 HB2 0.01 -0.08 -0.43 -0.04 1.87 1.34 1bbpA1 LYS 146 HB3 0.00 0.15 -0.19 -0.04 1.79 1.71 1bbpA1 LYS 146 HG2 -0.00 0.02 -0.23 -0.04 1.46 1.21 1bbpA1 LYS 146 HG3 0.01 -0.00 -0.05 -0.04 1.46 1.37 1bbpA1 LYS 146 HD2 0.00 0.19 -0.09 -0.04 1.69 1.75 1bbpA1 LYS 146 HD3 -0.00 -0.05 -0.05 -0.04 1.68 1.54 1bbpA1 LYS 146 HE2 -0.01 -0.00 -0.04 -0.04 2.99 2.89 1bbpA1 LYS 146 HE3 -0.01 0.01 -0.03 -0.04 2.99 2.91 1bbpA1 THR 147 H -0.01 0.32 -0.39 -0.55 8.28 7.66 1bbpA1 THR 147 HA -0.00 0.04 0.19 -0.75 4.39 3.87 1bbpA1 THR 147 HB 0.02 0.02 0.14 -0.04 4.32 4.45 1bbpA1 THR 147 HG23 0.02 0.00 -0.07 -0.04 1.22 1.13 1bbpA1 ALA 148 H -0.04 0.39 -0.37 -0.55 8.40 7.84 1bbpA1 ALA 148 HA 0.04 0.04 0.34 -0.75 4.34 4.02 1bbpA1 ALA 148 HB3 -0.00 0.03 0.09 -0.04 1.41 1.49 1bbpA1 VAL 149 H -0.27 0.55 -0.15 -0.55 8.24 7.82 1bbpA1 VAL 149 HA -0.07 0.01 0.40 -0.75 4.13 3.72 1bbpA1 VAL 149 HB -0.10 0.09 0.06 -0.04 2.12 2.13 1bbpA1 VAL 149 HG13 0.08 0.00 -0.17 -0.04 0.97 0.84 1bbpA1 VAL 149 HG23 -0.48 0.01 -0.08 -0.04 0.95 0.35 1bbpA1 GLU 150 H -0.01 0.60 -0.11 -0.55 8.60 8.53 1bbpA1 GLU 150 HA 0.03 0.02 0.35 -0.75 4.29 3.94 1bbpA1 GLU 150 HB2 0.01 0.11 0.14 -0.04 2.09 2.30 1bbpA1 GLU 150 HB3 0.01 -0.02 0.00 -0.04 1.99 1.94 1bbpA1 GLU 150 HG2 0.02 -0.03 0.01 -0.04 2.34 2.29 1bbpA1 GLU 150 HG3 0.01 0.15 0.06 -0.04 2.34 2.52 1bbpA1 ASN 151 H 0.02 0.53 -0.16 -0.55 8.53 8.38 1bbpA1 ASN 151 HA 0.01 0.02 0.20 -0.75 4.76 4.23 1bbpA1 ASN 151 HB2 0.05 0.08 0.10 -0.04 2.88 3.07 1bbpA1 ASN 151 HB3 0.03 -0.02 0.04 -0.04 2.79 2.80 1bbpA1 ASN 151 HD21 0.02 -0.06 0.00 -0.04 7.03 6.94 1bbpA1 ASN 151 HD22 0.03 -0.02 -0.01 -0.04 7.74 7.70 1bbpA1 TYR 152 H 0.13 0.37 -0.42 -0.55 8.29 7.82 1bbpA1 TYR 152 HA 0.03 0.06 0.47 -0.75 4.56 4.36 1bbpA1 TYR 152 HB2 0.08 -0.01 0.07 -0.04 3.06 3.16 1bbpA1 TYR 152 HB3 0.05 0.08 0.12 -0.04 2.98 3.19 1bbpA1 TYR 152 HD2 0.05 0.01 -0.08 -0.04 7.15 7.09 1bbpA1 TYR 152 HE2 -0.01 0.01 -0.05 -0.04 6.85 6.76 1bbpA1 LEU 153 H 0.05 0.58 -0.05 -0.55 8.37 8.41 1bbpA1 LEU 153 HA -0.13 -0.02 0.31 -0.75 4.35 3.77 1bbpA1 LEU 153 HB2 0.05 0.18 0.23 -0.04 1.64 2.07 1bbpA1 LEU 153 HB3 0.02 -0.03 0.04 -0.04 1.64 1.63 1bbpA1 LEU 153 HG 0.09 -0.07 -0.02 -0.04 1.64 1.60 1bbpA1 LEU 153 HD13 0.19 -0.01 -0.09 -0.04 0.93 0.99 1bbpA1 LEU 153 HD23 0.14 -0.01 -0.12 -0.04 0.89 0.85 1bbpA1 ILE 154 H -0.05 0.48 -0.25 -0.55 8.25 7.88 1bbpA1 ILE 154 HA -0.05 0.06 0.23 -0.75 4.18 3.67 1bbpA1 ILE 154 HB -0.03 -0.03 0.13 -0.04 1.89 1.92 1bbpA1 ILE 154 HG12 -0.03 0.17 0.04 -0.04 1.49 1.62 1bbpA1 ILE 154 HG13 -0.02 -0.03 -0.07 -0.04 1.21 1.04 1bbpA1 ILE 154 HG23 -0.01 0.05 -0.02 -0.04 0.93 0.91 1bbpA1 ILE 154 HD13 -0.01 -0.03 -0.07 -0.04 0.88 0.74 1bbpA1 GLY 155 H -0.18 0.33 -0.36 -0.55 8.43 7.67 1bbpA1 GLY 155 HA2 -0.08 0.12 0.71 -0.51 4.01 4.24 1bbpA1 GLY 155 HA3 -0.11 -0.05 0.22 -0.51 4.01 3.56 1bbpA1 SER 156 H -0.36 0.33 -0.13 -0.55 8.46 7.76 1bbpA1 SER 156 HA -0.39 0.02 0.50 -0.75 4.49 3.87 1bbpA1 SER 156 HB2 -1.01 0.06 0.06 -0.04 3.95 3.02 1bbpA1 SER 156 HB3 -0.24 0.23 0.19 -0.04 3.93 4.07 1bbpA1 PRO 157 HA -0.07 0.16 0.50 -0.51 4.44 4.52 1bbpA1 PRO 157 HB2 -0.06 0.00 -0.05 -0.04 2.28 2.13 1bbpA1 PRO 157 HB3 -0.05 0.02 0.11 -0.04 2.02 2.06 1bbpA1 PRO 157 HG2 -0.03 -0.01 0.08 -0.04 2.03 2.03 1bbpA1 PRO 157 HG3 -0.04 0.11 0.12 -0.04 2.03 2.17 1bbpA1 PRO 157 HD2 -0.03 -0.01 0.21 -0.04 3.68 3.81 1bbpA1 PRO 157 HD3 -0.10 0.22 0.32 -0.04 3.65 4.05 1bbpA1 VAL 158 H -0.08 -0.07 -0.28 -0.55 8.24 7.27 1bbpA1 VAL 158 HA -0.14 0.25 0.87 -0.75 4.13 4.35 1bbpA1 VAL 158 HB -0.16 -0.06 -0.07 -0.04 2.12 1.78 1bbpA1 VAL 158 HG13 -0.73 -0.00 -0.18 -0.04 0.97 0.02 1bbpA1 VAL 158 HG23 -0.17 0.01 -0.14 -0.04 0.95 0.60 1bbpA1 VAL 159 H -0.04 -0.01 -0.06 -0.55 8.24 7.59 1bbpA1 VAL 159 HA 0.06 0.13 0.67 -0.75 4.13 4.23 1bbpA1 VAL 159 HB 0.08 0.01 0.02 -0.04 2.12 2.19 1bbpA1 VAL 159 HG13 0.05 -0.02 -0.36 -0.04 0.97 0.61 1bbpA1 VAL 159 HG23 0.01 -0.01 -0.15 -0.04 0.95 0.76 1bbpA1 ASP 161 H 0.35 0.21 0.06 -0.55 8.40 8.47 1bbpA1 ASP 161 HA 0.06 0.21 0.79 -0.75 4.63 4.94 1bbpA1 ASP 161 HB2 0.08 0.13 0.00 -0.04 2.71 2.88 1bbpA1 ASP 161 HB3 0.05 -0.02 0.14 -0.04 2.70 2.83 1bbpA1 SER 162 H 0.06 0.35 0.11 -0.55 8.46 8.43 1bbpA1 SER 162 HA 0.12 0.04 0.20 -0.75 4.49 4.10 1bbpA1 SER 162 HB2 0.10 -0.01 0.04 -0.04 3.95 4.04 1bbpA1 SER 162 HB3 0.05 0.10 0.06 -0.04 3.93 4.10 1bbpA1 GLN 163 H 0.05 0.06 -0.28 -0.55 8.47 7.75 1bbpA1 GLN 163 HA 0.06 0.10 0.36 -0.75 4.36 4.13 1bbpA1 GLN 163 HB2 0.01 -0.05 -0.04 -0.04 2.15 2.03 1bbpA1 GLN 163 HB3 0.00 0.05 -0.15 -0.04 2.02 1.88 1bbpA1 GLN 163 HG2 0.02 0.03 0.00 -0.04 2.40 2.41 1bbpA1 GLN 163 HG3 0.02 -0.05 -0.01 -0.04 2.39 2.32 1bbpA1 GLN 163 HE21 0.00 0.01 -0.02 -0.04 6.97 6.92 1bbpA1 GLN 163 HE22 0.01 -0.01 -0.01 -0.04 7.69 7.63 1bbpA1 LYS 164 H 0.02 0.18 -0.26 -0.55 8.42 7.81 1bbpA1 LYS 164 HA -0.10 0.12 0.63 -0.75 4.32 4.22 1bbpA1 LYS 164 HB2 -0.32 0.09 0.03 -0.04 1.87 1.63 1bbpA1 LYS 164 HB3 -0.56 0.00 0.11 -0.04 1.79 1.30 1bbpA1 LYS 164 HG2 -0.16 0.02 -0.01 -0.04 1.46 1.28 1bbpA1 LYS 164 HG3 -0.10 -0.11 0.01 -0.04 1.46 1.22 1bbpA1 LYS 164 HD2 -0.30 -0.03 0.03 -0.04 1.69 1.35 1bbpA1 LYS 164 HD3 -0.48 0.03 0.04 -0.04 1.68 1.23 1bbpA1 LYS 164 HE2 -0.14 0.02 0.02 -0.04 2.99 2.85 1bbpA1 LYS 164 HE3 -0.13 0.01 0.01 -0.04 2.99 2.83 1bbpA1 LEU 165 H 0.10 0.18 -0.53 -0.55 8.37 7.58 1bbpA1 LEU 165 HA 0.09 0.00 0.22 -0.75 4.35 3.91 1bbpA1 LEU 165 HB2 0.12 0.32 0.05 -0.04 1.64 2.09 1bbpA1 LEU 165 HB3 -0.23 -0.05 -0.32 -0.04 1.64 1.00 1bbpA1 LEU 165 HG -0.15 -0.08 -0.23 -0.04 1.64 1.14 1bbpA1 LEU 165 HD13 0.07 -0.02 -0.32 -0.04 0.93 0.62 1bbpA1 LEU 165 HD23 0.12 -0.03 -0.16 -0.04 0.89 0.78 1bbpA1 VAL 166 H -0.05 0.70 0.32 -0.55 8.24 8.66 1bbpA1 VAL 166 HA 0.07 0.13 0.84 -0.75 4.13 4.42 1bbpA1 VAL 166 HB -0.02 0.04 0.18 -0.04 2.12 2.28 1bbpA1 VAL 166 HG13 0.03 -0.01 -0.08 -0.04 0.97 0.86 1bbpA1 VAL 166 HG23 -0.01 0.04 -0.04 -0.04 0.95 0.89 1bbpA1 TYR 167 H 0.26 0.15 0.20 -0.55 8.29 8.36 1bbpA1 TYR 167 HA 0.10 0.23 1.03 -0.75 4.56 5.15 1bbpA1 TYR 167 HB2 0.05 -0.06 0.20 -0.04 3.06 3.20 1bbpA1 TYR 167 HB3 0.07 0.07 0.11 -0.04 2.98 3.19 1bbpA1 TYR 167 HD2 0.09 0.08 -0.01 -0.04 7.15 7.27 1bbpA1 TYR 167 HE2 0.08 0.02 -0.09 -0.04 6.85 6.82 1bbpA1 SER 168 H 0.10 0.61 0.32 -0.55 8.46 8.94 1bbpA1 SER 168 HA -0.07 0.03 0.51 -0.75 4.49 4.21 1bbpA1 SER 168 HB2 -0.33 0.12 0.19 -0.04 3.95 3.89 1bbpA1 SER 168 HB3 -0.45 -0.22 0.08 -0.04 3.93 3.30 1bbpA1 ASP 169 H -0.17 0.14 0.28 -0.55 8.40 8.11 1bbpA1 ASP 169 HA -0.08 0.11 0.74 -0.75 4.63 4.65 1bbpA1 ASP 169 HB2 -0.04 0.12 0.18 -0.04 2.71 2.93 1bbpA1 ASP 169 HB3 -0.07 -0.02 0.28 -0.04 2.70 2.85 1bbpA1 PHE 170 H 0.06 0.20 0.18 -0.55 8.34 8.23 1bbpA1 PHE 170 HA 0.02 0.27 0.90 -0.75 4.62 5.07 1bbpA1 PHE 170 HB2 -0.11 -0.01 0.10 -0.04 3.15 3.09 1bbpA1 PHE 170 HB3 -0.24 -0.00 0.18 -0.04 3.06 2.96 1bbpA1 PHE 170 HD2 0.00 0.03 -0.01 -0.04 7.28 7.26 1bbpA1 PHE 170 HE2 0.44 0.11 -0.04 -0.04 7.38 7.85 1bbpA1 PHE 170 HZ 0.40 0.09 -0.35 -0.04 7.32 7.42 1bbpA1 SER 171 H 0.04 0.05 -0.18 -0.55 8.46 7.83 1bbpA1 SER 171 HA 0.03 0.11 0.37 -0.75 4.49 4.25 1bbpA1 SER 171 HB2 0.02 -0.11 0.05 -0.04 3.95 3.87 1bbpA1 SER 171 HB3 0.02 -0.11 0.06 -0.04 3.93 3.86 1bbpA1 GLU 172 H 0.01 0.17 0.20 -0.55 8.60 8.44 1bbpA1 GLU 172 HA 0.03 0.20 0.34 -0.75 4.29 4.10 1bbpA1 GLU 172 HB2 0.01 0.07 0.09 -0.04 2.09 2.22 1bbpA1 GLU 172 HB3 -0.00 0.05 0.13 -0.04 1.99 2.13 1bbpA1 GLU 172 HG2 0.01 -0.12 0.16 -0.04 2.34 2.35 1bbpA1 GLU 172 HG3 0.01 0.05 -0.03 -0.04 2.34 2.33 1bbpA1 ALA 173 H 0.02 -0.02 -0.16 -0.55 8.40 7.70 1bbpA1 ALA 173 HA 0.03 0.14 0.32 -0.75 4.34 4.07 1bbpA1 ALA 173 HB3 0.02 0.01 0.03 -0.04 1.41 1.42 1bbpA1 ALA 174 H 0.03 -0.07 -0.36 -0.55 8.40 7.45 1bbpA1 ALA 174 HA 0.00 0.08 0.40 -0.75 4.34 4.07 1bbpA1 ALA 174 HB3 0.02 0.01 -0.00 -0.04 1.41 1.40 1bbpA1 CYS 175 H 0.08 0.33 -0.41 -0.55 8.50 7.94 1bbpA1 CYS 175 HA 0.21 0.14 0.38 -0.75 4.58 4.55 1bbpA1 CYS 175 HB2 0.08 -0.01 -0.00 -0.04 2.97 3.00 1bbpA1 CYS 175 HB3 0.14 -0.05 0.03 -0.04 2.97 3.05 1bbpA1 LYS 176 H 0.07 0.16 -0.49 -0.55 8.42 7.61 1bbpA1 LYS 176 HA 0.08 -0.01 0.42 -0.75 4.32 4.05 1bbpA1 LYS 176 HB2 0.05 -0.06 -0.02 -0.04 1.87 1.80 1bbpA1 LYS 176 HB3 0.05 0.13 0.10 -0.04 1.79 2.03 1bbpA1 LYS 176 HG2 0.06 0.04 -0.03 -0.04 1.46 1.49 1bbpA1 LYS 176 HG3 0.06 -0.03 -0.49 -0.04 1.46 0.97 1bbpA1 LYS 176 HD2 0.04 0.00 -0.13 -0.04 1.69 1.56 1bbpA1 LYS 176 HD3 0.04 -0.05 -0.06 -0.04 1.68 1.57 1bbpA1 LYS 176 HE2 0.05 -0.01 -0.06 -0.04 2.99 2.93 1bbpA1 LYS 176 HE3 0.05 -0.00 -0.11 -0.04 2.99 2.89 1bbpA1 VAL 177 H 0.08 0.15 0.14 -0.55 8.24 8.06 1bbpA1 VAL 177 HA 0.10 0.14 0.70 -0.75 4.13 4.31 1bbpA1 VAL 177 HB 0.10 -0.03 0.13 -0.04 2.12 2.27 1bbpA1 VAL 177 HG13 0.08 -0.01 -0.10 -0.04 0.97 0.90 1bbpA1 VAL 177 HG23 0.18 0.01 -0.28 -0.04 0.95 0.82 1bbpA1 ASN 178 H 0.07 0.60 0.20 -0.55 8.53 8.85 1bbpA1 ASN 178 HA 0.04 0.20 0.70 -0.75 4.76 4.94 1bbpA1 ASN 178 HB2 0.04 -0.02 0.06 -0.04 2.88 2.92 1bbpA1 ASN 178 HB3 0.04 -0.00 -0.12 -0.04 2.79 2.67 1bbpA1 ASN 178 HD21 0.07 0.07 0.07 -0.04 7.03 7.20 1bbpA1 ASN 178 HD22 0.05 -0.03 0.08 -0.04 7.74 7.80