============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 30 rings ring int. center anis. iso. TYR 1 0.840 35.295 32.844 6.208 -99.200 -91.000 TRP 7 1.040 26.890 24.517 11.901 -99.200 -91.000 TRP6 7 1.020 27.246 22.752 10.357 -99.200 -91.000 TRP 26 1.040 29.340 23.421 34.124 -99.200 -91.000 TRP6 26 1.020 29.688 21.077 34.086 -99.200 -91.000 PHE 28 1.000 21.624 23.119 30.154 -99.200 -91.000 HIS 61 0.900 34.601 23.983 40.484 -99.200 -91.000 TYR 67 0.840 37.064 24.475 35.684 -99.200 -91.000 TYR 74 0.840 31.254 12.489 31.891 -99.200 -91.000 HIS 81 0.900 23.663 6.851 29.360 -99.200 -91.000 TYR 86 0.840 21.957 11.084 34.177 -99.200 -91.000 TYR 88 0.840 19.050 21.116 33.984 -99.200 -91.000 TYR 106 0.840 31.189 6.216 24.045 -99.200 -91.000 TYR 110 0.840 39.421 19.013 24.748 -99.200 -91.000 TYR 112 0.840 42.394 27.749 23.186 -99.200 -91.000 PHE 141 1.000 24.246 37.946 26.754 -99.200 -91.000 PHE 143 1.000 16.140 42.521 32.241 -99.200 -91.000 TYR 144 0.840 19.374 39.774 21.686 -99.200 -91.000 TYR 149 0.840 23.764 43.357 23.275 -99.200 -91.000 HIS 159 0.900 25.483 31.903 29.908 -99.200 -91.000 TYR 166 0.840 30.203 31.933 9.570 -99.200 -91.000 TYR 170 0.840 24.195 37.130 11.795 -99.200 -91.000 TRP 177 1.040 20.357 32.303 30.337 -99.200 -91.000 TRP6 177 1.020 20.928 34.592 30.044 -99.200 -91.000 TRP 181 1.040 17.645 36.083 27.024 -99.200 -91.000 TRP6 181 1.020 19.367 35.805 25.435 -99.200 -91.000 TYR 186 0.840 18.809 29.497 18.545 -99.200 -91.000 TYR 203 0.840 35.760 37.516 17.869 -99.200 -91.000 PHE 207 1.000 38.765 25.023 24.987 -99.200 -91.000 PHE 208 1.000 37.181 22.531 16.435 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bdzA1 TYR 1 HA 0.03 0.00 0.15 -0.75 4.56 3.99 2bdzA1 TYR 1 HB2 0.10 0.09 -0.08 -0.04 3.06 3.13 2bdzA1 TYR 1 HB3 0.00 -0.05 -0.02 -0.04 2.98 2.88 2bdzA1 TYR 1 HD2 0.02 0.22 -0.20 -0.04 7.15 7.15 2bdzA1 TYR 1 HE2 -0.06 -0.02 -0.09 -0.04 6.85 6.64 2bdzA1 PRO 2 HA -0.01 0.02 0.56 -0.51 4.44 4.50 2bdzA1 PRO 2 HB2 -0.05 0.07 0.04 -0.04 2.28 2.30 2bdzA1 PRO 2 HB3 -0.03 -0.01 0.13 -0.04 2.02 2.07 2bdzA1 PRO 2 HG2 0.03 -0.01 -0.09 -0.04 2.03 1.92 2bdzA1 PRO 2 HG3 -0.06 0.07 0.05 -0.04 2.03 2.05 2bdzA1 PRO 2 HD2 0.21 0.09 0.13 -0.04 3.68 4.07 2bdzA1 PRO 2 HD3 0.07 0.12 0.09 -0.04 3.65 3.88 2bdzA1 GLU 3 H 0.00 0.08 0.15 -0.55 8.60 8.28 2bdzA1 GLU 3 HA 0.14 0.10 0.34 -0.75 4.29 4.13 2bdzA1 GLU 3 HB2 -0.00 0.02 0.14 -0.04 2.09 2.21 2bdzA1 GLU 3 HB3 0.00 -0.04 0.08 -0.04 1.99 1.99 2bdzA1 GLU 3 HG2 0.03 -0.08 -0.11 -0.04 2.34 2.14 2bdzA1 GLU 3 HG3 0.06 0.03 0.06 -0.04 2.34 2.45 2bdzA1 SER 4 H -0.05 0.15 -0.16 -0.55 8.46 7.86 2bdzA1 SER 4 HA -0.39 0.21 0.40 -0.75 4.49 3.96 2bdzA1 SER 4 HB2 -0.20 0.18 0.29 -0.04 3.95 4.17 2bdzA1 SER 4 HB3 -0.07 -0.11 -0.14 -0.04 3.93 3.56 2bdzA1 ILE 5 H -0.73 0.46 0.30 -0.55 8.25 7.73 2bdzA1 ILE 5 HA -0.41 0.08 0.48 -0.75 4.18 3.58 2bdzA1 ILE 5 HB -0.49 0.11 -0.20 -0.04 1.89 1.27 2bdzA1 ILE 5 HG12 -1.20 -0.09 -0.14 -0.04 1.49 0.02 2bdzA1 ILE 5 HG13 -0.61 -0.04 0.09 -0.04 1.21 0.61 2bdzA1 ILE 5 HG23 -0.60 0.01 -0.19 -0.04 0.93 0.12 2bdzA1 ILE 5 HD13 -0.69 0.05 -0.01 -0.04 0.88 0.19 2bdzA1 ASP 6 H -0.38 0.29 0.05 -0.55 8.40 7.81 2bdzA1 ASP 6 HA -0.14 0.19 0.75 -0.75 4.63 4.67 2bdzA1 ASP 6 HB2 -0.12 0.07 -0.03 -0.04 2.71 2.59 2bdzA1 ASP 6 HB3 -0.13 -0.02 0.20 -0.04 2.70 2.71 2bdzA1 TRP 7 H 0.05 0.74 0.20 -0.55 7.97 8.41 2bdzA1 TRP 7 HA -0.02 0.12 0.49 -0.75 4.62 4.45 2bdzA1 TRP 7 HB2 0.02 0.09 0.12 -0.04 3.23 3.41 2bdzA1 TRP 7 HB3 0.01 -0.00 -0.02 -0.04 3.23 3.18 2bdzA1 TRP 7 HD1 0.00 -0.05 -0.33 -0.04 7.22 6.80 2bdzA1 TRP 7 HE1 -0.01 0.73 -0.21 -0.04 10.20 10.67 2bdzA1 TRP 7 HE3 -0.00 -0.12 -0.01 -0.04 7.59 7.42 2bdzA1 TRP 7 HZ2 -0.02 0.17 -0.59 -0.04 7.44 6.96 2bdzA1 TRP 7 HZ3 -0.00 0.02 -0.01 -0.04 7.13 7.10 2bdzA1 TRP 7 HH2 -0.01 0.03 -0.02 -0.04 7.19 7.16 2bdzA1 ARG 8 H 0.09 0.08 -0.23 -0.55 8.46 7.85 2bdzA1 ARG 8 HA 0.11 0.11 0.49 -0.75 4.34 4.30 2bdzA1 ARG 8 HB2 -0.05 -0.10 0.04 -0.04 1.90 1.75 2bdzA1 ARG 8 HB3 -0.01 0.09 -0.05 -0.04 1.80 1.79 2bdzA1 ARG 8 HG2 0.08 0.08 -0.05 -0.04 1.67 1.74 2bdzA1 ARG 8 HG3 0.01 -0.06 -0.02 -0.04 1.67 1.56 2bdzA1 ARG 8 HD2 -0.32 0.06 -0.06 -0.04 3.22 2.85 2bdzA1 ARG 8 HD3 -1.09 0.02 -0.08 -0.04 3.22 2.02 2bdzA1 GLU 9 H -0.03 0.04 -0.15 -0.55 8.60 7.91 2bdzA1 GLU 9 HA -0.01 0.08 0.41 -0.75 4.29 4.01 2bdzA1 GLU 9 HB2 -0.06 -0.10 0.10 -0.04 2.09 2.00 2bdzA1 GLU 9 HB3 -0.09 0.13 0.10 -0.04 1.99 2.08 2bdzA1 LYS 10 H -0.02 0.27 -0.23 -0.55 8.42 7.89 2bdzA1 LYS 10 HA 0.01 0.09 0.59 -0.75 4.32 4.25 2bdzA1 LYS 10 HB2 0.18 -0.04 0.08 -0.04 1.87 2.06 2bdzA1 LYS 10 HB3 0.14 0.05 0.12 -0.04 1.79 2.06 2bdzA1 LYS 10 HG2 -0.19 -0.02 -0.01 -0.04 1.46 1.20 2bdzA1 LYS 10 HG3 -0.40 0.04 -0.02 -0.04 1.46 1.04 2bdzA1 LYS 10 HD2 -1.55 0.01 -0.06 -0.04 1.69 0.05 2bdzA1 LYS 10 HD3 -0.31 0.06 0.01 -0.04 1.68 1.40 2bdzA1 LYS 10 HE2 -0.46 -0.10 0.00 -0.04 2.99 2.40 2bdzA1 LYS 10 HE3 -0.41 0.07 0.01 -0.04 2.99 2.63 2bdzA1 GLY 11 H 0.09 0.31 -0.72 -0.55 8.43 7.56 2bdzA1 GLY 11 HA2 0.07 0.04 0.30 -0.51 4.01 3.91 2bdzA1 GLY 11 HA3 0.08 0.05 0.34 -0.51 4.01 3.97 2bdzA1 ALA 12 H 0.22 0.69 0.03 -0.55 8.40 8.79 2bdzA1 ALA 12 HA 0.07 0.19 0.70 -0.75 4.34 4.54 2bdzA1 ALA 12 HB3 0.12 0.00 0.07 -0.04 1.41 1.57 2bdzA1 VAL 13 H 0.11 0.22 -0.24 -0.55 8.24 7.78 2bdzA1 VAL 13 HA 0.07 0.15 0.84 -0.75 4.13 4.44 2bdzA1 VAL 13 HB 0.14 -0.07 -0.03 -0.04 2.12 2.12 2bdzA1 VAL 13 HG13 0.21 0.06 -0.12 -0.04 0.97 1.08 2bdzA1 VAL 13 HG23 0.20 -0.00 -0.42 -0.04 0.95 0.68 2bdzA1 THR 14 H 0.05 0.09 0.04 -0.55 8.28 7.91 2bdzA1 THR 14 HA 0.05 0.16 0.52 -0.75 4.39 4.36 2bdzA1 THR 14 HB 0.03 0.01 0.06 -0.04 4.32 4.38 2bdzA1 THR 14 HG23 0.01 -0.01 -0.24 -0.04 1.22 0.95 2bdzA1 PRO 15 HA 0.09 0.03 0.46 -0.51 4.44 4.51 2bdzA1 PRO 15 HB2 0.04 0.01 -0.02 -0.04 2.28 2.27 2bdzA1 PRO 15 HB3 0.05 0.03 0.10 -0.04 2.02 2.16 2bdzA1 PRO 15 HG2 0.04 0.01 0.07 -0.04 2.03 2.11 2bdzA1 PRO 15 HG3 0.05 0.06 0.09 -0.04 2.03 2.19 2bdzA1 PRO 15 HD2 0.04 0.02 0.16 -0.04 3.68 3.86 2bdzA1 PRO 15 HD3 0.05 0.18 0.17 -0.04 3.65 4.00 2bdzA1 VAL 16 H 0.07 0.10 0.16 -0.55 8.24 8.01 2bdzA1 VAL 16 HA -0.05 0.07 0.50 -0.75 4.13 3.89 2bdzA1 VAL 16 HB 0.02 -0.06 0.05 -0.04 2.12 2.09 2bdzA1 VAL 16 HG13 -0.06 0.05 -0.20 -0.04 0.97 0.72 2bdzA1 VAL 16 HG23 -0.18 0.04 0.13 -0.04 0.95 0.90 2bdzA1 LYS 17 H -0.03 0.16 0.20 -0.55 8.42 8.19 2bdzA1 LYS 17 HA 0.02 0.22 0.81 -0.75 4.32 4.62 2bdzA1 LYS 17 HB2 0.17 -0.05 0.01 -0.04 1.87 1.96 2bdzA1 LYS 17 HB3 0.15 -0.06 0.06 -0.04 1.79 1.91 2bdzA1 LYS 17 HG2 0.04 0.07 -0.15 -0.04 1.46 1.38 2bdzA1 LYS 17 HG3 0.04 0.16 -0.11 -0.04 1.46 1.51 2bdzA1 LYS 17 HD2 0.05 -0.05 -0.02 -0.04 1.69 1.63 2bdzA1 LYS 17 HD3 -0.00 -0.06 -0.01 -0.04 1.68 1.57 2bdzA1 LYS 17 HE2 -0.02 -0.01 -0.02 -0.04 2.99 2.90 2bdzA1 LYS 17 HE3 -0.01 0.10 -0.04 -0.04 2.99 2.99 2bdzA1 ASN 18 H -0.03 0.25 0.05 -0.55 8.53 8.27 2bdzA1 ASN 18 HA -0.13 0.12 0.67 -0.75 4.76 4.67 2bdzA1 ASN 18 HB2 0.01 -0.01 -0.18 -0.04 2.88 2.65 2bdzA1 ASN 18 HB3 0.02 0.07 0.08 -0.04 2.79 2.92 2bdzA1 ASN 18 HD21 0.00 0.06 -0.11 -0.04 7.03 6.94 2bdzA1 ASN 18 HD22 0.02 -0.03 -0.10 -0.04 7.74 7.59 2bdzA1 GLN 19 H -0.44 0.68 0.20 -0.55 8.47 8.36 2bdzA1 GLN 19 HA -0.56 0.02 0.54 -0.75 4.36 3.61 2bdzA1 GLN 19 HB2 -0.33 -0.06 0.08 -0.04 2.15 1.80 2bdzA1 GLN 19 HB3 -1.55 -0.06 0.09 -0.04 2.02 0.46 2bdzA1 GLN 19 HG2 -0.10 0.32 0.18 -0.04 2.40 2.76 2bdzA1 GLN 19 HG3 -0.09 0.04 -0.21 -0.04 2.39 2.10 2bdzA1 GLN 19 HE21 0.14 -0.14 0.02 -0.04 6.97 6.94 2bdzA1 GLN 19 HE22 0.02 0.24 -0.06 -0.04 7.69 7.85 2bdzA1 ASN 20 H -0.07 0.01 -0.22 -0.55 8.53 7.71 2bdzA1 ASN 20 HA -0.04 0.01 0.13 -0.75 4.76 4.10 2bdzA1 ASN 20 HB2 -0.07 0.01 0.04 -0.04 2.88 2.82 2bdzA1 ASN 20 HB3 -0.10 0.06 0.03 -0.04 2.79 2.73 2bdzA1 ASN 20 HD21 -0.62 0.00 0.04 -0.04 7.03 6.42 2bdzA1 ASN 20 HD22 -0.20 0.06 0.03 -0.04 7.74 7.59 2bdzA1 PRO 21 HA -0.07 -0.00 0.30 -0.51 4.44 4.15 2bdzA1 PRO 21 HB2 -0.04 0.02 0.14 -0.04 2.28 2.35 2bdzA1 PRO 21 HB3 -0.06 0.01 0.10 -0.04 2.02 2.04 2bdzA1 PRO 21 HG2 -0.03 0.06 0.05 -0.04 2.03 2.07 2bdzA1 PRO 21 HG3 -0.03 0.02 0.08 -0.04 2.03 2.06 2bdzA1 PRO 21 HD2 -0.02 0.14 0.27 -0.04 3.68 4.02 2bdzA1 PRO 21 HD3 -0.01 0.15 0.43 -0.04 3.65 4.17 2bdzA1 CYS 22 H 0.05 0.37 0.05 -0.55 8.50 8.43 2bdzA1 CYS 22 HA 0.04 0.08 0.61 -0.75 4.58 4.55 2bdzA1 CYS 22 HB2 0.01 0.32 -0.06 -0.04 2.97 3.20 2bdzA1 CYS 22 HB3 0.19 0.16 0.12 -0.04 2.97 3.40 2bdzA1 GLY 23 H 0.07 0.34 0.29 -0.55 8.43 8.58 2bdzA1 GLY 23 HA2 0.08 0.01 0.46 -0.51 4.01 4.05 2bdzA1 GLY 23 HA3 0.09 0.21 0.47 -0.51 4.01 4.27 2bdzA1 SER 24 H 0.11 0.60 -0.11 -0.55 8.46 8.51 2bdzA1 SER 24 HA 0.15 0.25 0.78 -0.75 4.49 4.91 2bdzA1 SER 24 HB2 -0.35 -0.11 0.08 -0.04 3.95 3.53 2bdzA1 SER 24 HB3 0.11 0.05 -0.26 -0.04 3.93 3.80 2bdzA1 CYS 25 H 0.15 0.26 -0.22 -0.55 8.50 8.14 2bdzA1 CYS 25 HA 0.04 0.06 0.38 -0.75 4.58 4.31 2bdzA1 CYS 25 HB2 -0.09 0.35 0.17 -0.04 2.97 3.36 2bdzA1 CYS 25 HB3 0.30 0.06 0.14 -0.04 2.97 3.43 2bdzA1 TRP 26 H 0.32 0.12 -0.30 -0.55 7.97 7.56 2bdzA1 TRP 26 HA -0.04 0.07 0.27 -0.75 4.62 4.17 2bdzA1 TRP 26 HB2 -0.08 0.05 -0.29 -0.04 3.23 2.86 2bdzA1 TRP 26 HB3 -0.08 0.05 -0.18 -0.04 3.23 2.98 2bdzA1 TRP 26 HD1 -0.02 0.01 -0.03 -0.04 7.22 7.14 2bdzA1 TRP 26 HE1 -0.02 0.61 -0.04 -0.04 10.20 10.71 2bdzA1 TRP 26 HE3 -0.11 0.02 -0.25 -0.04 7.59 7.21 2bdzA1 TRP 26 HZ2 -0.07 0.02 -0.06 -0.04 7.44 7.29 2bdzA1 TRP 26 HZ3 -0.16 0.00 -0.06 -0.04 7.13 6.87 2bdzA1 TRP 26 HH2 -0.16 0.41 -0.25 -0.04 7.19 7.15 2bdzA1 ALA 27 H -1.33 0.32 -0.30 -0.55 8.40 6.54 2bdzA1 ALA 27 HA -0.56 0.05 0.39 -0.75 4.34 3.47 2bdzA1 ALA 27 HB3 -1.30 0.04 0.06 -0.04 1.41 0.17 2bdzA1 PHE 28 H -0.07 0.31 -0.08 -0.55 8.34 7.96 2bdzA1 PHE 28 HA -0.24 0.01 0.46 -0.75 4.62 4.09 2bdzA1 PHE 28 HB2 -0.20 0.05 0.13 -0.04 3.15 3.09 2bdzA1 PHE 28 HB3 -0.19 0.04 -0.04 -0.04 3.06 2.83 2bdzA1 PHE 28 HD2 -0.27 0.13 -0.08 -0.04 7.28 7.02 2bdzA1 PHE 28 HE2 -0.39 0.00 -0.08 -0.04 7.38 6.88 2bdzA1 PHE 28 HZ -1.68 0.07 -0.08 -0.04 7.32 5.59 2bdzA1 SER 29 H -0.02 0.71 -0.13 -0.55 8.46 8.47 2bdzA1 SER 29 HA -0.03 0.03 0.20 -0.75 4.49 3.93 2bdzA1 SER 29 HB2 -0.05 0.09 -0.33 -0.04 3.95 3.61 2bdzA1 SER 29 HB3 0.01 0.00 0.01 -0.04 3.93 3.92 2bdzA1 THR 30 H -0.05 0.44 -0.20 -0.55 8.28 7.91 2bdzA1 THR 30 HA -0.02 0.05 0.37 -0.75 4.39 4.03 2bdzA1 THR 30 HB -0.07 0.05 0.11 -0.04 4.32 4.37 2bdzA1 THR 30 HG23 -0.03 -0.00 -0.30 -0.04 1.22 0.84 2bdzA1 VAL 31 H -0.17 0.61 -0.13 -0.55 8.24 8.01 2bdzA1 VAL 31 HA -0.11 0.00 0.28 -0.75 4.13 3.55 2bdzA1 VAL 31 HB -0.29 0.10 0.08 -0.04 2.12 1.97 2bdzA1 VAL 31 HG13 -0.17 0.00 -0.24 -0.04 0.97 0.52 2bdzA1 VAL 31 HG23 -0.26 -0.02 -0.20 -0.04 0.95 0.43 2bdzA1 ALA 32 H -0.07 0.56 -0.27 -0.55 8.40 8.08 2bdzA1 ALA 32 HA -0.04 -0.03 0.37 -0.75 4.34 3.89 2bdzA1 ALA 32 HB3 -0.01 0.02 0.04 -0.04 1.41 1.42 2bdzA1 THR 33 H -0.03 0.39 -0.30 -0.55 8.28 7.79 2bdzA1 THR 33 HA -0.03 0.08 0.46 -0.75 4.39 4.15 2bdzA1 THR 33 HB 0.04 0.07 0.10 -0.04 4.32 4.49 2bdzA1 THR 33 HG23 0.04 0.05 -0.12 -0.04 1.22 1.14 2bdzA1 ILE 34 H -0.03 0.48 -0.05 -0.55 8.25 8.10 2bdzA1 ILE 34 HA -0.01 0.02 0.44 -0.75 4.18 3.87 2bdzA1 ILE 34 HB -0.05 0.05 0.11 -0.04 1.89 1.96 2bdzA1 ILE 34 HG12 -0.04 0.31 -0.05 -0.04 1.49 1.68 2bdzA1 ILE 34 HG13 -0.03 -0.07 -0.10 -0.04 1.21 0.97 2bdzA1 ILE 34 HG23 -0.03 -0.00 -0.16 -0.04 0.93 0.70 2bdzA1 ILE 34 HD13 0.00 -0.02 -0.07 -0.04 0.88 0.75 2bdzA1 GLU 35 H -0.05 0.73 0.04 -0.55 8.60 8.78 2bdzA1 GLU 35 HA -0.03 0.01 0.46 -0.75 4.29 3.97 2bdzA1 GLU 35 HB2 -0.03 0.10 0.17 -0.04 2.09 2.29 2bdzA1 GLU 35 HB3 -0.01 -0.04 0.00 -0.04 1.99 1.89 2bdzA1 GLU 35 HG2 -0.03 0.26 0.21 -0.04 2.34 2.74 2bdzA1 GLU 35 HG3 -0.05 0.06 0.10 -0.04 2.34 2.40 2bdzA1 GLY 36 H -0.06 0.36 -0.34 -0.55 8.43 7.84 2bdzA1 GLY 36 HA2 -0.10 0.23 0.52 -0.51 4.01 4.14 2bdzA1 GLY 36 HA3 -0.17 0.03 0.42 -0.51 4.01 3.78 2bdzA1 ILE 37 H -0.09 0.53 0.07 -0.55 8.25 8.22 2bdzA1 ILE 37 HA -0.15 0.07 0.52 -0.75 4.18 3.87 2bdzA1 ILE 37 HB -0.05 0.09 0.12 -0.04 1.89 2.01 2bdzA1 ILE 37 HG12 0.03 -0.11 -0.12 -0.04 1.49 1.24 2bdzA1 ILE 37 HG13 -0.01 -0.03 -0.00 -0.04 1.21 1.13 2bdzA1 ILE 37 HG23 -0.00 0.00 0.00 -0.04 0.93 0.89 2bdzA1 ILE 37 HD13 -0.04 0.01 0.08 -0.04 0.88 0.89 2bdzA1 ASN 38 H -0.04 0.60 -0.05 -0.55 8.53 8.50 2bdzA1 ASN 38 HA -0.00 -0.01 0.52 -0.75 4.76 4.51 2bdzA1 ASN 38 HB2 -0.01 0.01 0.11 -0.04 2.88 2.95 2bdzA1 ASN 38 HB3 -0.01 0.13 0.16 -0.04 2.79 3.03 2bdzA1 ASN 38 HD21 0.01 -0.08 -0.08 -0.04 7.03 6.84 2bdzA1 ASN 38 HD22 0.00 0.06 -0.05 -0.04 7.74 7.71 2bdzA1 LYS 39 H -0.03 0.44 -0.12 -0.55 8.42 8.16 2bdzA1 LYS 39 HA 0.01 -0.08 0.37 -0.75 4.32 3.87 2bdzA1 LYS 39 HB2 0.01 -0.02 -0.09 -0.04 1.87 1.73 2bdzA1 LYS 39 HB3 -0.02 0.14 0.18 -0.04 1.79 2.04 2bdzA1 LYS 39 HG2 0.07 0.01 -0.29 -0.04 1.46 1.21 2bdzA1 LYS 39 HG3 0.05 0.00 -0.54 -0.04 1.46 0.93 2bdzA1 LYS 39 HD2 0.04 -0.22 -0.42 -0.04 1.69 1.05 2bdzA1 LYS 39 HD3 0.04 -0.01 -0.23 -0.04 1.68 1.44 2bdzA1 LYS 39 HE2 0.08 0.09 -0.04 -0.04 2.99 3.07 2bdzA1 LYS 39 HE3 0.08 -0.02 -0.13 -0.04 2.99 2.89 2bdzA1 ILE 40 H -0.08 0.47 -0.06 -0.55 8.25 8.02 2bdzA1 ILE 40 HA 0.03 0.02 0.41 -0.75 4.18 3.89 2bdzA1 ILE 40 HB -0.13 0.03 0.25 -0.04 1.89 2.00 2bdzA1 ILE 40 HG12 -0.16 -0.05 0.08 -0.04 1.49 1.32 2bdzA1 ILE 40 HG13 -0.27 0.03 0.14 -0.04 1.21 1.07 2bdzA1 ILE 40 HG23 -0.01 -0.00 -0.00 -0.04 0.93 0.87 2bdzA1 ILE 40 HD13 -0.99 0.02 0.08 -0.04 0.88 -0.05 2bdzA1 ILE 41 H -0.01 0.48 -0.18 -0.55 8.25 7.98 2bdzA1 ILE 41 HA 0.02 0.07 0.61 -0.75 4.18 4.12 2bdzA1 ILE 41 HB 0.01 0.04 0.19 -0.04 1.89 2.09 2bdzA1 ILE 41 HG12 -0.01 0.13 0.12 -0.04 1.49 1.69 2bdzA1 ILE 41 HG13 0.01 0.05 0.13 -0.04 1.21 1.36 2bdzA1 ILE 41 HG23 0.02 -0.03 -0.04 -0.04 0.93 0.84 2bdzA1 ILE 41 HD13 0.01 -0.02 -0.02 -0.04 0.88 0.81 2bdzA1 THR 42 H 0.01 0.72 0.17 -0.55 8.28 8.63 2bdzA1 THR 42 HA 0.02 0.17 0.84 -0.75 4.39 4.67 2bdzA1 THR 42 HB 0.02 -0.07 0.14 -0.04 4.32 4.36 2bdzA1 THR 42 HG23 0.02 -0.01 0.01 -0.04 1.22 1.20 2bdzA1 GLY 43 H 0.02 0.58 0.05 -0.55 8.43 8.54 2bdzA1 GLY 43 HA2 0.03 0.12 0.34 -0.51 4.01 3.99 2bdzA1 GLY 43 HA3 0.03 0.04 0.60 -0.51 4.01 4.17 2bdzA1 GLN 44 H 0.02 0.12 -0.27 -0.55 8.47 7.79 2bdzA1 GLN 44 HA 0.02 0.15 0.83 -0.75 4.36 4.61 2bdzA1 GLN 44 HB2 0.02 -0.02 -0.04 -0.04 2.15 2.07 2bdzA1 GLN 44 HB3 0.02 -0.05 -0.13 -0.04 2.02 1.82 2bdzA1 GLN 44 HG2 0.02 0.00 -0.12 -0.04 2.40 2.26 2bdzA1 GLN 44 HG3 0.02 0.14 -0.27 -0.04 2.39 2.24 2bdzA1 GLN 44 HE21 0.02 -0.05 -0.01 -0.04 6.97 6.89 2bdzA1 GLN 44 HE22 0.02 0.13 -0.01 -0.04 7.69 7.78 2bdzA1 LEU 45 H 0.02 0.20 0.11 -0.55 8.37 8.16 2bdzA1 LEU 45 HA 0.01 0.20 0.89 -0.75 4.35 4.70 2bdzA1 LEU 45 HB2 0.03 0.24 0.03 -0.04 1.64 1.90 2bdzA1 LEU 45 HB3 0.03 -0.06 0.15 -0.04 1.64 1.72 2bdzA1 LEU 45 HG 0.03 -0.14 -0.37 -0.04 1.64 1.12 2bdzA1 LEU 45 HD13 0.03 -0.01 -0.31 -0.04 0.93 0.59 2bdzA1 LEU 45 HD23 0.05 0.06 -0.30 -0.04 0.89 0.66 2bdzA1 ILE 46 H 0.01 0.33 0.03 -0.55 8.25 8.06 2bdzA1 ILE 46 HA 0.01 0.14 0.89 -0.75 4.18 4.47 2bdzA1 ILE 46 HB 0.01 0.05 -0.19 -0.04 1.89 1.72 2bdzA1 ILE 46 HG12 0.02 -0.01 -0.08 -0.04 1.49 1.37 2bdzA1 ILE 46 HG13 0.01 0.06 -0.30 -0.04 1.21 0.94 2bdzA1 ILE 46 HG23 0.00 0.02 -0.14 -0.04 0.93 0.76 2bdzA1 ILE 46 HD13 0.02 -0.06 0.10 -0.04 0.88 0.90 2bdzA1 SER 47 H 0.01 0.15 0.12 -0.55 8.46 8.19 2bdzA1 SER 47 HA -0.02 0.09 0.63 -0.75 4.49 4.43 2bdzA1 SER 47 HB2 0.01 -0.05 0.19 -0.04 3.95 4.05 2bdzA1 SER 47 HB3 -0.01 0.02 0.02 -0.04 3.93 3.92 2bdzA1 LEU 48 H -0.06 0.16 0.19 -0.55 8.37 8.11 2bdzA1 LEU 48 HA -0.02 0.09 0.83 -0.75 4.35 4.48 2bdzA1 LEU 48 HB2 -0.08 -0.04 0.01 -0.04 1.64 1.49 2bdzA1 LEU 48 HB3 -0.06 0.05 0.04 -0.04 1.64 1.62 2bdzA1 LEU 48 HG -0.03 0.16 -0.21 -0.04 1.64 1.52 2bdzA1 LEU 48 HD13 -0.04 0.01 -0.12 -0.04 0.93 0.73 2bdzA1 LEU 48 HD23 -0.02 0.02 -0.27 -0.04 0.89 0.57 2bdzA1 SER 49 H -0.08 0.46 0.06 -0.55 8.46 8.36 2bdzA1 SER 49 HA -0.14 0.13 0.50 -0.75 4.49 4.22 2bdzA1 SER 49 HB2 0.02 0.21 -0.43 -0.04 3.95 3.72 2bdzA1 SER 49 HB3 -0.08 -0.03 0.08 -0.04 3.93 3.86 2bdzA1 GLU 50 H -0.39 0.30 0.17 -0.55 8.60 8.14 2bdzA1 GLU 50 HA -0.53 0.11 0.51 -0.75 4.29 3.62 2bdzA1 GLU 50 HB2 -0.92 0.01 0.07 -0.04 2.09 1.21 2bdzA1 GLU 50 HB3 -1.01 -0.04 -0.08 -0.04 1.99 0.82 2bdzA1 GLU 50 HG2 -3.28 -0.03 -0.10 -0.04 2.34 -1.11 2bdzA1 GLU 50 HG3 -0.95 0.10 -0.27 -0.04 2.34 1.18 2bdzA1 GLN 51 H -0.21 0.20 -0.17 -0.55 8.47 7.74 2bdzA1 GLN 51 HA -0.11 -0.01 0.31 -0.75 4.36 3.80 2bdzA1 GLN 51 HB2 0.05 -0.09 -0.17 -0.04 2.15 1.90 2bdzA1 GLN 51 HB3 -0.27 0.18 -0.21 -0.04 2.02 1.67 2bdzA1 GLN 51 HG2 0.15 0.30 -0.08 -0.04 2.40 2.74 2bdzA1 GLN 51 HG3 -0.04 -0.04 -0.15 -0.04 2.39 2.12 2bdzA1 GLN 51 HE21 -0.06 0.46 0.04 -0.04 6.97 7.38 2bdzA1 GLN 51 HE22 0.02 -0.03 0.01 -0.04 7.69 7.64 2bdzA1 GLU 52 H -0.63 0.18 -0.36 -0.55 8.60 7.25 2bdzA1 GLU 52 HA -0.77 0.04 0.43 -0.75 4.29 3.23 2bdzA1 GLU 52 HB2 -0.44 0.02 0.06 -0.04 2.09 1.69 2bdzA1 GLU 52 HB3 -0.24 0.12 0.09 -0.04 1.99 1.93 2bdzA1 GLU 52 HG2 -0.03 0.04 -0.29 -0.04 2.34 2.02 2bdzA1 GLU 52 HG3 0.14 -0.10 0.02 -0.04 2.34 2.35 2bdzA1 LEU 53 H -0.36 0.30 -0.14 -0.55 8.37 7.62 2bdzA1 LEU 53 HA -0.55 0.05 0.49 -0.75 4.35 3.59 2bdzA1 LEU 53 HB2 -0.46 0.10 0.18 -0.04 1.64 1.41 2bdzA1 LEU 53 HB3 -0.33 -0.07 -0.01 -0.04 1.64 1.19 2bdzA1 LEU 53 HG -0.24 0.06 0.04 -0.04 1.64 1.45 2bdzA1 LEU 53 HD13 -0.20 -0.01 0.01 -0.04 0.93 0.69 2bdzA1 LEU 53 HD23 -0.24 0.00 0.04 -0.04 0.89 0.65 2bdzA1 LEU 54 H -0.31 0.60 -0.10 -0.55 8.37 8.01 2bdzA1 LEU 54 HA 0.17 -0.03 0.37 -0.75 4.35 4.11 2bdzA1 LEU 54 HB2 -0.14 -0.03 -0.01 -0.04 1.64 1.42 2bdzA1 LEU 54 HB3 -0.09 0.15 0.10 -0.04 1.64 1.76 2bdzA1 LEU 54 HG 0.04 0.02 -0.29 -0.04 1.64 1.36 2bdzA1 LEU 54 HD13 0.16 -0.03 -0.19 -0.04 0.93 0.83 2bdzA1 LEU 54 HD23 0.02 -0.03 -0.31 -0.04 0.89 0.53 2bdzA1 ASP 55 H -0.11 0.63 -0.14 -0.55 8.40 8.24 2bdzA1 ASP 55 HA 0.04 0.03 0.44 -0.75 4.63 4.38 2bdzA1 ASP 55 HB2 0.05 -0.03 0.07 -0.04 2.71 2.75 2bdzA1 ASP 55 HB3 0.10 0.01 -0.34 -0.04 2.70 2.44 2bdzA1 CYS 56 H -0.10 0.34 -0.22 -0.55 8.50 7.97 2bdzA1 CYS 56 HA 0.06 0.14 0.75 -0.75 4.58 4.78 2bdzA1 CYS 56 HB2 -0.18 0.12 0.03 -0.04 2.97 2.90 2bdzA1 CYS 56 HB3 0.25 -0.03 0.06 -0.04 2.97 3.21 2bdzA1 GLU 57 H -0.10 0.63 0.07 -0.55 8.60 8.65 2bdzA1 GLU 57 HA 0.03 0.12 0.88 -0.75 4.29 4.56 2bdzA1 GLU 57 HB2 -0.45 -0.01 0.14 -0.04 2.09 1.72 2bdzA1 GLU 57 HB3 0.16 0.02 0.24 -0.04 1.99 2.37 2bdzA1 GLU 57 HG2 0.12 0.09 0.00 -0.04 2.34 2.51 2bdzA1 GLU 57 HG3 0.09 0.00 -0.07 -0.04 2.34 2.32 2bdzA1 ARG 58 H 0.01 0.27 -0.01 -0.55 8.46 8.19 2bdzA1 ARG 58 HA -0.08 0.32 0.62 -0.75 4.34 4.45 2bdzA1 ARG 58 HB2 0.01 -0.01 0.04 -0.04 1.90 1.91 2bdzA1 ARG 58 HB3 -0.00 0.01 0.13 -0.04 1.80 1.90 2bdzA1 ARG 58 HG2 0.03 0.05 -0.25 -0.04 1.67 1.46 2bdzA1 ARG 58 HG3 0.03 -0.03 -0.42 -0.04 1.67 1.21 2bdzA1 ARG 58 HD2 0.03 -0.04 0.00 -0.04 3.22 3.17 2bdzA1 ARG 58 HD3 0.03 -0.06 -0.02 -0.04 3.22 3.13 2bdzA1 ARG 59 H -0.09 -0.02 -0.17 -0.55 8.46 7.63 2bdzA1 ARG 59 HA -0.08 0.19 0.77 -0.75 4.34 4.46 2bdzA1 ARG 59 HB2 -0.09 -0.10 0.05 -0.04 1.90 1.72 2bdzA1 ARG 59 HB3 -0.11 -0.03 -0.01 -0.04 1.80 1.60 2bdzA1 ARG 59 HG2 -0.05 0.06 0.05 -0.04 1.67 1.69 2bdzA1 ARG 59 HG3 -0.03 0.01 -0.02 -0.04 1.67 1.59 2bdzA1 SER 60 H -0.37 0.04 -0.03 -0.55 8.46 7.55 2bdzA1 SER 60 HA -0.96 0.03 0.64 -0.75 4.49 3.45 2bdzA1 SER 60 HB2 -1.40 0.30 0.12 -0.04 3.95 2.93 2bdzA1 SER 60 HB3 -2.15 0.01 0.12 -0.04 3.93 1.87 2bdzA1 HIS 61 H -0.74 0.63 0.29 -0.55 8.41 8.04 2bdzA1 HIS 61 HA -0.10 0.22 0.58 -0.75 4.63 4.57 2bdzA1 HIS 61 HB2 -0.14 0.05 -0.04 -0.04 3.26 3.09 2bdzA1 HIS 61 HB3 -0.07 -0.04 0.07 -0.04 3.20 3.12 2bdzA1 HIS 61 HD2 -0.38 -0.00 -0.16 -0.04 6.97 6.39 2bdzA1 HIS 61 HE1 0.05 -0.01 -0.03 -0.04 7.75 7.72 2bdzA1 GLY 62 H -0.03 0.21 -0.36 -0.55 8.43 7.70 2bdzA1 GLY 62 HA2 0.37 0.12 0.27 -0.51 4.01 4.25 2bdzA1 GLY 62 HA3 0.15 0.02 0.34 -0.51 4.01 4.01 2bdzA1 CYS 63 H 0.13 0.17 0.18 -0.55 8.50 8.43 2bdzA1 CYS 63 HA 0.20 0.03 0.26 -0.75 4.58 4.31 2bdzA1 CYS 63 HB2 0.06 0.10 0.12 -0.04 2.97 3.21 2bdzA1 CYS 63 HB3 0.07 -0.11 0.22 -0.04 2.97 3.10 2bdzA1 ASP 64 H 0.12 0.46 -0.18 -0.55 8.40 8.25 2bdzA1 ASP 64 HA 0.05 0.11 0.85 -0.75 4.63 4.89 2bdzA1 ASP 64 HB2 0.05 0.20 0.15 -0.04 2.71 3.07 2bdzA1 ASP 64 HB3 -0.00 -0.04 0.20 -0.04 2.70 2.82 2bdzA1 GLY 65 H 0.22 0.26 -0.44 -0.55 8.43 7.93 2bdzA1 GLY 65 HA2 0.26 -0.01 0.33 -0.51 4.01 4.08 2bdzA1 GLY 65 HA3 0.01 0.20 0.70 -0.51 4.01 4.41 2bdzA1 GLY 66 H -0.23 0.20 0.16 -0.55 8.43 8.01 2bdzA1 GLY 66 HA2 -1.22 0.14 0.64 -0.51 4.01 3.05 2bdzA1 GLY 66 HA3 -2.02 -0.02 0.33 -0.51 4.01 1.79 2bdzA1 TYR 67 H -0.60 0.19 0.15 -0.55 8.29 7.48 2bdzA1 TYR 67 HA -0.11 0.26 0.81 -0.75 4.56 4.76 2bdzA1 TYR 67 HB2 -0.24 -0.15 -0.02 -0.04 3.06 2.61 2bdzA1 TYR 67 HB3 -0.18 -0.02 0.03 -0.04 2.98 2.77 2bdzA1 TYR 67 HD2 -0.24 -0.04 -0.12 -0.04 7.15 6.70 2bdzA1 TYR 67 HE2 -0.21 0.22 -0.08 -0.04 6.85 6.74 2bdzA1 GLN 68 H -0.03 0.23 0.13 -0.55 8.47 8.26 2bdzA1 GLN 68 HA -0.05 0.15 0.46 -0.75 4.36 4.16 2bdzA1 GLN 68 HB2 -0.44 -0.01 0.05 -0.04 2.15 1.71 2bdzA1 GLN 68 HB3 -0.29 0.08 -0.05 -0.04 2.02 1.72 2bdzA1 GLN 68 HG2 0.07 0.05 -0.06 -0.04 2.40 2.43 2bdzA1 GLN 68 HG3 0.06 -0.10 -0.03 -0.04 2.39 2.28 2bdzA1 GLN 68 HE21 0.29 0.59 -0.09 -0.04 6.97 7.72 2bdzA1 GLN 68 HE22 0.21 -0.08 -0.24 -0.04 7.69 7.54 2bdzA1 THR 69 H -0.38 0.09 -0.05 -0.55 8.28 7.38 2bdzA1 THR 69 HA -0.85 0.15 0.30 -0.75 4.39 3.24 2bdzA1 THR 69 HB -0.13 0.09 -0.07 -0.04 4.32 4.16 2bdzA1 THR 69 HG23 -0.39 0.02 -0.02 -0.04 1.22 0.79 2bdzA1 THR 70 H -0.14 0.03 -0.23 -0.55 8.28 7.40 2bdzA1 THR 70 HA -0.07 0.15 0.36 -0.75 4.39 4.07 2bdzA1 THR 70 HB -0.06 0.03 -0.02 -0.04 4.32 4.24 2bdzA1 THR 70 HG23 -0.17 0.02 -0.04 -0.04 1.22 0.98 2bdzA1 SER 71 H -0.03 0.27 -0.30 -0.55 8.46 7.86 2bdzA1 SER 71 HA 0.15 0.07 0.44 -0.75 4.49 4.39 2bdzA1 SER 71 HB2 0.20 -0.01 -0.01 -0.04 3.95 4.09 2bdzA1 SER 71 HB3 0.56 -0.07 0.03 -0.04 3.93 4.41 2bdzA1 LEU 72 H -0.20 0.53 -0.13 -0.55 8.37 8.03 2bdzA1 LEU 72 HA -0.06 0.05 0.50 -0.75 4.35 4.08 2bdzA1 LEU 72 HB2 -0.73 0.08 0.09 -0.04 1.64 1.04 2bdzA1 LEU 72 HB3 -0.38 -0.01 -0.12 -0.04 1.64 1.09 2bdzA1 LEU 72 HG -0.14 -0.06 0.00 -0.04 1.64 1.41 2bdzA1 LEU 72 HD13 -0.19 0.00 -0.19 -0.04 0.93 0.51 2bdzA1 LEU 72 HD23 -0.00 0.01 -0.05 -0.04 0.89 0.81 2bdzA1 GLN 73 H -0.19 0.60 -0.14 -0.55 8.47 8.19 2bdzA1 GLN 73 HA 0.12 0.02 0.42 -0.75 4.36 4.17 2bdzA1 GLN 73 HB2 0.08 0.04 0.09 -0.04 2.15 2.32 2bdzA1 GLN 73 HB3 0.02 0.06 0.09 -0.04 2.02 2.15 2bdzA1 GLN 73 HG2 0.05 -0.03 -0.04 -0.04 2.40 2.34 2bdzA1 GLN 73 HG3 0.04 0.00 -0.12 -0.04 2.39 2.27 2bdzA1 GLN 73 HE21 0.05 0.05 -0.02 -0.04 6.97 7.01 2bdzA1 GLN 73 HE22 0.04 -0.01 0.00 -0.04 7.69 7.68 2bdzA1 TYR 74 H 0.13 0.41 -0.33 -0.55 8.29 7.94 2bdzA1 TYR 74 HA 0.01 0.02 0.40 -0.75 4.56 4.23 2bdzA1 TYR 74 HB2 0.02 -0.03 0.12 -0.04 3.06 3.13 2bdzA1 TYR 74 HB3 0.01 0.17 0.15 -0.04 2.98 3.27 2bdzA1 TYR 74 HD2 -0.01 -0.00 -0.19 -0.04 7.15 6.91 2bdzA1 TYR 74 HE2 -0.01 0.08 -0.12 -0.04 6.85 6.76 2bdzA1 VAL 75 H 0.12 0.32 -0.27 -0.55 8.24 7.86 2bdzA1 VAL 75 HA -0.04 0.13 0.34 -0.75 4.13 3.81 2bdzA1 VAL 75 HB 0.03 0.09 0.07 -0.04 2.12 2.27 2bdzA1 VAL 75 HG13 -0.04 -0.04 -0.08 -0.04 0.97 0.78 2bdzA1 VAL 75 HG23 0.09 0.03 -0.06 -0.04 0.95 0.97 2bdzA1 VAL 76 H 0.04 0.36 -0.16 -0.55 8.24 7.94 2bdzA1 VAL 76 HA 0.08 0.22 0.51 -0.75 4.13 4.19 2bdzA1 VAL 76 HB 0.06 0.09 0.09 -0.04 2.12 2.32 2bdzA1 VAL 76 HG13 0.05 -0.01 -0.19 -0.04 0.97 0.78 2bdzA1 VAL 76 HG23 0.14 0.03 -0.13 -0.04 0.95 0.95 2bdzA1 ASP 77 H -0.04 0.51 -0.15 -0.55 8.40 8.18 2bdzA1 ASP 77 HA -0.00 0.04 0.39 -0.75 4.63 4.30 2bdzA1 ASP 77 HB2 -0.14 0.06 0.12 -0.04 2.71 2.71 2bdzA1 ASP 77 HB3 -0.07 -0.06 0.04 -0.04 2.70 2.57 2bdzA1 ASN 78 H -0.20 0.22 -0.13 -0.55 8.53 7.88 2bdzA1 ASN 78 HA -0.07 0.14 0.87 -0.75 4.76 4.94 2bdzA1 ASN 78 HB2 -0.99 0.14 0.03 -0.04 2.88 2.01 2bdzA1 ASN 78 HB3 -0.35 -0.08 0.02 -0.04 2.79 2.33 2bdzA1 ASN 78 HD21 -0.28 -0.07 -0.04 -0.04 7.03 6.59 2bdzA1 ASN 78 HD22 -1.37 0.02 0.02 -0.04 7.74 6.37 2bdzA1 GLY 79 H -0.20 0.35 0.11 -0.55 8.43 8.14 2bdzA1 GLY 79 HA2 -0.44 0.13 0.54 -0.51 4.01 3.73 2bdzA1 GLY 79 HA3 -1.31 -0.01 0.45 -0.51 4.01 2.63 2bdzA1 VAL 80 H -0.33 0.32 0.30 -0.55 8.24 7.98 2bdzA1 VAL 80 HA -0.07 0.11 0.74 -0.75 4.13 4.15 2bdzA1 VAL 80 HB -0.00 0.04 -0.21 -0.04 2.12 1.91 2bdzA1 VAL 80 HG13 -0.08 0.03 -0.02 -0.04 0.97 0.86 2bdzA1 VAL 80 HG23 -0.05 0.00 0.05 -0.04 0.95 0.91 2bdzA1 HIS 81 H 0.08 0.07 0.12 -0.55 8.41 8.13 2bdzA1 HIS 81 HA 0.00 0.33 0.61 -0.75 4.63 4.82 2bdzA1 HIS 81 HB2 0.16 -0.10 0.04 -0.04 3.26 3.32 2bdzA1 HIS 81 HB3 0.09 -0.00 0.05 -0.04 3.20 3.29 2bdzA1 HIS 81 HD2 0.19 -0.13 -0.00 -0.04 6.97 6.98 2bdzA1 HIS 81 HE1 0.03 0.15 -0.39 -0.04 7.75 7.49 2bdzA1 THR 82 H 0.15 0.24 0.17 -0.55 8.28 8.29 2bdzA1 THR 82 HA 0.03 0.17 0.63 -0.75 4.39 4.46 2bdzA1 THR 82 HB 0.03 0.04 0.14 -0.04 4.32 4.49 2bdzA1 THR 82 HG23 0.04 0.08 0.03 -0.04 1.22 1.33 2bdzA1 GLU 83 H 0.00 0.71 0.07 -0.55 8.60 8.84 2bdzA1 GLU 83 HA 0.02 0.11 0.17 -0.75 4.29 3.84 2bdzA1 GLU 83 HB2 -0.04 0.25 -0.20 -0.04 2.09 2.06 2bdzA1 GLU 83 HB3 0.00 0.01 -0.06 -0.04 1.99 1.90 2bdzA1 GLU 83 HG2 0.03 0.04 -0.28 -0.04 2.34 2.08 2bdzA1 GLU 83 HG3 0.00 -0.12 0.01 -0.04 2.34 2.20 2bdzA1 ARG 84 H 0.03 0.12 -0.19 -0.55 8.46 7.86 2bdzA1 ARG 84 HA 0.03 0.08 0.31 -0.75 4.34 4.01 2bdzA1 ARG 84 HB2 0.02 0.00 0.08 -0.04 1.90 1.96 2bdzA1 ARG 84 HB3 0.03 -0.05 0.05 -0.04 1.80 1.79 2bdzA1 GLU 85 H 0.05 0.02 -0.32 -0.55 8.60 7.80 2bdzA1 GLU 85 HA -0.01 0.11 0.49 -0.75 4.29 4.13 2bdzA1 GLU 85 HB2 0.03 -0.06 0.08 -0.04 2.09 2.10 2bdzA1 GLU 85 HB3 0.02 0.04 -0.01 -0.04 1.99 1.99 2bdzA1 GLU 85 HG2 -0.13 0.06 0.05 -0.04 2.34 2.27 2bdzA1 GLU 85 HG3 -0.04 0.02 0.07 -0.04 2.34 2.35 2bdzA1 TYR 86 H 0.13 0.31 -0.46 -0.55 8.29 7.72 2bdzA1 TYR 86 HA -0.04 0.20 0.76 -0.75 4.56 4.72 2bdzA1 TYR 86 HB2 -0.06 -0.02 -0.20 -0.04 3.06 2.74 2bdzA1 TYR 86 HB3 -0.00 -0.13 0.07 -0.04 2.98 2.88 2bdzA1 TYR 86 HD2 -0.00 0.12 -0.17 -0.04 7.15 7.06 2bdzA1 TYR 86 HE2 0.01 -0.01 -0.13 -0.04 6.85 6.69 2bdzA1 PRO 87 HA 0.09 0.01 0.48 -0.51 4.44 4.51 2bdzA1 PRO 87 HB2 0.08 0.05 -0.05 -0.04 2.28 2.31 2bdzA1 PRO 87 HB3 0.06 0.07 0.05 -0.04 2.02 2.16 2bdzA1 PRO 87 HG2 0.06 -0.03 -0.05 -0.04 2.03 1.98 2bdzA1 PRO 87 HG3 0.04 0.05 -0.01 -0.04 2.03 2.07 2bdzA1 PRO 87 HD2 0.07 0.07 0.05 -0.04 3.68 3.82 2bdzA1 PRO 87 HD3 0.05 0.29 -0.39 -0.04 3.65 3.56 2bdzA1 TYR 88 H 0.19 0.11 0.17 -0.55 8.29 8.21 2bdzA1 TYR 88 HA -0.02 -0.07 0.46 -0.75 4.56 4.18 2bdzA1 TYR 88 HB2 0.02 -0.04 0.17 -0.04 3.06 3.17 2bdzA1 TYR 88 HB3 0.05 0.10 0.11 -0.04 2.98 3.21 2bdzA1 TYR 88 HD2 0.01 0.02 -0.01 -0.04 7.15 7.13 2bdzA1 TYR 88 HE2 0.04 0.13 -0.06 -0.04 6.85 6.93 2bdzA1 GLU 89 H -0.30 0.02 0.21 -0.55 8.60 7.99 2bdzA1 GLU 89 HA -0.11 0.27 0.88 -0.75 4.29 4.57 2bdzA1 GLU 89 HB2 -0.09 0.04 0.06 -0.04 2.09 2.06 2bdzA1 GLU 89 HB3 -0.07 0.02 0.12 -0.04 1.99 2.02 2bdzA1 GLU 89 HG2 -0.00 0.04 -0.12 -0.04 2.34 2.21 2bdzA1 GLU 89 HG3 0.03 0.16 -0.24 -0.04 2.34 2.24 2bdzA1 LYS 90 H -1.34 -0.05 0.03 -0.55 8.42 6.51 2bdzA1 LYS 90 HA -0.78 0.01 0.27 -0.75 4.32 3.08 2bdzA1 LYS 90 HB2 -0.16 0.19 -0.17 -0.04 1.87 1.69 2bdzA1 LYS 90 HB3 -0.12 -0.04 0.19 -0.04 1.79 1.78 2bdzA1 LYS 90 HG2 0.03 0.16 -0.06 -0.04 1.46 1.54 2bdzA1 LYS 90 HG3 -0.19 -0.10 -0.25 -0.04 1.46 0.88 2bdzA1 LYS 90 HD2 -0.03 -0.02 -0.08 -0.04 1.69 1.52 2bdzA1 LYS 90 HD3 -0.01 0.00 0.10 -0.04 1.68 1.73 2bdzA1 LYS 90 HE2 0.04 -0.06 -0.02 -0.04 2.99 2.90 2bdzA1 LYS 90 HE3 0.10 0.16 0.00 -0.04 2.99 3.21 2bdzA1 LYS 91 H -0.25 0.13 -0.39 -0.55 8.42 7.35 2bdzA1 LYS 91 HA -0.04 -0.04 0.44 -0.75 4.32 3.92 2bdzA1 LYS 91 HB2 -0.03 -0.02 0.07 -0.04 1.87 1.85 2bdzA1 LYS 91 HB3 -0.06 0.17 -0.10 -0.04 1.79 1.76 2bdzA1 LYS 91 HG2 -0.08 0.20 -0.20 -0.04 1.46 1.33 2bdzA1 LYS 91 HG3 -0.04 0.01 -0.37 -0.04 1.46 1.02 2bdzA1 LYS 91 HD2 -0.02 0.01 -0.07 -0.04 1.69 1.57 2bdzA1 LYS 91 HD3 -0.03 -0.01 -0.06 -0.04 1.68 1.54 2bdzA1 LYS 91 HE2 -0.02 -0.04 -0.03 -0.04 2.99 2.86 2bdzA1 LYS 91 HE3 -0.04 0.05 -0.03 -0.04 2.99 2.93 2bdzA1 GLN 92 H 0.01 0.06 0.09 -0.55 8.47 8.09 2bdzA1 GLN 92 HA 0.02 0.02 0.40 -0.75 4.36 4.04 2bdzA1 GLN 92 HB2 0.07 -0.15 0.08 -0.04 2.15 2.10 2bdzA1 GLN 92 HB3 0.04 -0.01 0.08 -0.04 2.02 2.09 2bdzA1 GLN 92 HG2 0.04 0.07 -0.16 -0.04 2.40 2.31 2bdzA1 GLN 92 HG3 0.05 0.11 -0.06 -0.04 2.39 2.46 2bdzA1 GLN 92 HE21 0.05 -0.04 -0.05 -0.04 6.97 6.89 2bdzA1 GLN 92 HE22 0.09 0.53 0.08 -0.04 7.69 8.35 2bdzA1 GLY 93 H 0.03 0.17 0.13 -0.55 8.43 8.22 2bdzA1 GLY 93 HA2 0.02 0.14 0.63 -0.51 4.01 4.29 2bdzA1 GLY 93 HA3 0.03 0.05 0.28 -0.51 4.01 3.86 2bdzA1 ARG 94 H 0.03 0.11 0.10 -0.55 8.46 8.14 2bdzA1 ARG 94 HA 0.04 0.06 0.43 -0.75 4.34 4.12 2bdzA1 ARG 94 HB2 0.02 -0.01 0.11 -0.04 1.90 1.98 2bdzA1 ARG 94 HB3 0.02 -0.01 0.00 -0.04 1.80 1.77 2bdzA1 ARG 94 HG2 0.03 0.15 -0.16 -0.04 1.67 1.65 2bdzA1 ARG 94 HG3 0.03 -0.01 0.05 -0.04 1.67 1.69 2bdzA1 ARG 94 HD2 0.01 0.01 -0.02 -0.04 3.22 3.19 2bdzA1 ARG 94 HD3 0.01 -0.02 -0.00 -0.04 3.22 3.16 2bdzA1 CYS 95 H 0.06 0.16 0.19 -0.55 8.50 8.37 2bdzA1 CYS 95 HA 0.17 0.01 0.50 -0.75 4.58 4.50 2bdzA1 CYS 95 HB2 0.09 0.32 0.00 -0.04 2.97 3.35 2bdzA1 CYS 95 HB3 0.08 -0.02 0.20 -0.04 2.97 3.20 2bdzA1 ARG 96 H 0.27 0.19 0.16 -0.55 8.46 8.52 2bdzA1 ARG 96 HA -0.02 0.17 0.67 -0.75 4.34 4.41 2bdzA1 ARG 96 HB2 -0.42 0.03 0.04 -0.04 1.90 1.51 2bdzA1 ARG 96 HB3 -0.27 -0.01 0.11 -0.04 1.80 1.59 2bdzA1 ARG 96 HG2 -0.08 -0.02 -0.07 -0.04 1.67 1.46 2bdzA1 ARG 96 HG3 -0.01 0.04 -0.40 -0.04 1.67 1.26 2bdzA1 ARG 96 HD2 -0.18 0.01 -0.02 -0.04 3.22 2.98 2bdzA1 ARG 96 HD3 -0.06 -0.04 -0.04 -0.04 3.22 3.05 2bdzA1 ALA 97 H 0.21 0.10 -0.20 -0.55 8.40 7.96 2bdzA1 ALA 97 HA 0.26 0.05 0.32 -0.75 4.34 4.22 2bdzA1 ALA 97 HB3 0.28 0.03 0.02 -0.04 1.41 1.70 2bdzA1 LYS 98 H 0.09 0.05 -0.22 -0.55 8.42 7.79 2bdzA1 LYS 98 HA 0.09 0.18 0.44 -0.75 4.32 4.27 2bdzA1 LYS 98 HB2 0.04 -0.03 0.00 -0.04 1.87 1.84 2bdzA1 LYS 98 HB3 0.04 0.03 0.00 -0.04 1.79 1.82 2bdzA1 ASP 99 H -0.02 0.08 -0.37 -0.55 8.40 7.54 2bdzA1 ASP 99 HA -0.02 0.06 0.46 -0.75 4.63 4.38 2bdzA1 ASP 99 HB2 -0.11 0.12 0.03 -0.04 2.71 2.71 2bdzA1 ASP 99 HB3 -0.07 -0.04 0.05 -0.04 2.70 2.61 2bdzA1 LYS 100 H -0.11 0.26 -0.30 -0.55 8.42 7.71 2bdzA1 LYS 100 HA -0.16 0.02 0.71 -0.75 4.32 4.14 2bdzA1 LYS 100 HB2 -0.62 0.09 0.10 -0.04 1.87 1.40 2bdzA1 LYS 100 HB3 -0.80 -0.11 -0.05 -0.04 1.79 0.79 2bdzA1 LYS 100 HG2 -0.42 -0.03 -0.13 -0.04 1.46 0.83 2bdzA1 LYS 100 HG3 -0.28 0.01 -0.01 -0.04 1.46 1.14 2bdzA1 LYS 100 HD2 -0.36 -0.02 -0.10 -0.04 1.69 1.16 2bdzA1 LYS 100 HD3 -0.56 -0.01 -0.17 -0.04 1.68 0.90 2bdzA1 LYS 100 HE2 -1.13 -0.11 -0.06 -0.04 2.99 1.64 2bdzA1 LYS 100 HE3 -0.97 -0.06 -0.10 -0.04 2.99 1.82 2bdzA1 LYS 101 H -0.04 0.04 0.17 -0.55 8.42 8.04 2bdzA1 LYS 101 HA 0.10 0.30 0.89 -0.75 4.32 4.86 2bdzA1 GLY 102 H 0.04 -0.07 -0.02 -0.55 8.43 7.83 2bdzA1 GLY 102 HA2 0.06 0.07 0.37 -0.51 4.01 4.00 2bdzA1 GLY 102 HA3 0.08 -0.04 0.34 -0.51 4.01 3.89 2bdzA1 PRO 103 HA 0.05 0.10 0.40 -0.51 4.44 4.48 2bdzA1 PRO 103 HB2 0.04 0.00 -0.03 -0.04 2.28 2.26 2bdzA1 PRO 103 HB3 0.04 0.07 0.08 -0.04 2.02 2.17 2bdzA1 PRO 103 HG2 0.04 -0.01 0.08 -0.04 2.03 2.11 2bdzA1 PRO 103 HG3 0.04 0.07 0.09 -0.04 2.03 2.19 2bdzA1 PRO 103 HD2 0.08 -0.02 0.19 -0.04 3.68 3.89 2bdzA1 PRO 103 HD3 0.06 0.09 0.24 -0.04 3.65 3.99 2bdzA1 LYS 104 H 0.02 0.17 0.19 -0.55 8.42 8.25 2bdzA1 LYS 104 HA -0.15 0.24 0.88 -0.75 4.32 4.54 2bdzA1 LYS 104 HB2 -0.08 -0.01 -0.07 -0.04 1.87 1.67 2bdzA1 LYS 104 HB3 -0.44 -0.06 -0.08 -0.04 1.79 1.17 2bdzA1 LYS 104 HG2 -0.79 -0.07 -0.34 -0.04 1.46 0.22 2bdzA1 LYS 104 HG3 -0.11 0.11 -0.29 -0.04 1.46 1.12 2bdzA1 LYS 104 HD2 -0.07 0.07 -0.12 -0.04 1.69 1.52 2bdzA1 LYS 104 HD3 0.00 -0.04 -0.09 -0.04 1.68 1.51 2bdzA1 LYS 104 HE2 -0.13 0.02 -0.07 -0.04 2.99 2.77 2bdzA1 LYS 104 HE3 -0.45 0.07 -0.08 -0.04 2.99 2.50 2bdzA1 VAL 105 H -0.21 0.43 0.29 -0.55 8.24 8.20 2bdzA1 VAL 105 HA 0.02 0.16 0.89 -0.75 4.13 4.44 2bdzA1 VAL 105 HB -0.06 -0.04 0.08 -0.04 2.12 2.05 2bdzA1 VAL 105 HG13 -0.01 0.01 -0.14 -0.04 0.97 0.79 2bdzA1 VAL 105 HG23 -0.01 0.00 -0.21 -0.04 0.95 0.69 2bdzA1 TYR 106 H 0.18 0.21 0.16 -0.55 8.29 8.29 2bdzA1 TYR 106 HA -0.03 0.16 0.94 -0.75 4.56 4.88 2bdzA1 TYR 106 HB2 -0.02 -0.04 0.04 -0.04 3.06 3.00 2bdzA1 TYR 106 HB3 -0.02 0.18 0.05 -0.04 2.98 3.15 2bdzA1 TYR 106 HD2 -0.04 0.09 -0.11 -0.04 7.15 7.04 2bdzA1 TYR 106 HE2 -0.06 0.02 -0.24 -0.04 6.85 6.54 2bdzA1 ILE 107 H 0.11 0.33 0.12 -0.55 8.25 8.26 2bdzA1 ILE 107 HA 0.07 0.16 0.71 -0.75 4.18 4.37 2bdzA1 ILE 107 HB 0.07 0.11 0.21 -0.04 1.89 2.24 2bdzA1 ILE 107 HG12 0.04 -0.06 -0.22 -0.04 1.49 1.22 2bdzA1 ILE 107 HG13 0.08 -0.01 -0.23 -0.04 1.21 1.01 2bdzA1 ILE 107 HG23 0.04 -0.01 -0.17 -0.04 0.93 0.75 2bdzA1 ILE 107 HD13 0.08 0.09 -0.01 -0.04 0.88 0.99 2bdzA1 THR 108 H 0.06 0.59 0.45 -0.55 8.28 8.83 2bdzA1 THR 108 HA 0.04 0.29 0.99 -0.75 4.39 4.95 2bdzA1 THR 108 HB 0.01 0.01 0.12 -0.04 4.32 4.42 2bdzA1 THR 108 HG23 0.01 0.02 -0.07 -0.04 1.22 1.14 2bdzA1 GLY 109 H 0.07 0.35 0.28 -0.55 8.43 8.59 2bdzA1 GLY 109 HA2 0.06 0.07 0.29 -0.51 4.01 3.92 2bdzA1 GLY 109 HA3 -0.02 0.09 0.50 -0.51 4.01 4.07 2bdzA1 TYR 110 H -0.24 0.31 0.21 -0.55 8.29 8.02 2bdzA1 TYR 110 HA -0.09 0.15 0.74 -0.75 4.56 4.60 2bdzA1 TYR 110 HB2 0.00 0.09 -0.07 -0.04 3.06 3.04 2bdzA1 TYR 110 HB3 -0.00 0.03 -0.19 -0.04 2.98 2.77 2bdzA1 TYR 110 HD2 0.11 0.03 -0.35 -0.04 7.15 6.90 2bdzA1 TYR 110 HE2 0.01 -0.01 -0.09 -0.04 6.85 6.72 2bdzA1 LYS 111 H -0.40 0.76 0.33 -0.55 8.42 8.56 2bdzA1 LYS 111 HA -0.17 0.14 1.01 -0.75 4.32 4.55 2bdzA1 LYS 111 HB2 -1.47 0.05 0.02 -0.04 1.87 0.43 2bdzA1 LYS 111 HB3 -0.39 0.10 -0.10 -0.04 1.79 1.36 2bdzA1 TYR 112 H 0.06 0.14 0.16 -0.55 8.29 8.09 2bdzA1 TYR 112 HA -0.53 0.15 0.88 -0.75 4.56 4.31 2bdzA1 TYR 112 HB2 -0.01 -0.07 0.05 -0.04 3.06 2.99 2bdzA1 TYR 112 HB3 -0.09 -0.02 0.12 -0.04 2.98 2.94 2bdzA1 TYR 112 HD2 -1.00 -0.00 -0.02 -0.04 7.15 6.08 2bdzA1 TYR 112 HE2 -0.17 -0.11 0.03 -0.04 6.85 6.57 2bdzA1 VAL 113 H -0.50 0.69 0.28 -0.55 8.24 8.16 2bdzA1 VAL 113 HA -0.18 0.15 0.71 -0.75 4.13 4.05 2bdzA1 VAL 113 HB -0.24 -0.09 0.04 -0.04 2.12 1.79 2bdzA1 VAL 113 HG13 -0.15 0.06 -0.26 -0.04 0.97 0.58 2bdzA1 VAL 113 HG23 0.13 0.00 -0.16 -0.04 0.95 0.88 2bdzA1 PRO 114 HA -0.33 -0.02 0.46 -0.51 4.44 4.03 2bdzA1 PRO 114 HB2 -0.13 -0.03 0.03 -0.04 2.28 2.11 2bdzA1 PRO 114 HB3 -0.09 0.01 0.07 -0.04 2.02 1.97 2bdzA1 PRO 114 HG2 -0.08 0.01 0.07 -0.04 2.03 1.99 2bdzA1 PRO 114 HG3 -0.09 0.04 0.08 -0.04 2.03 2.02 2bdzA1 PRO 114 HD2 -0.14 0.06 0.18 -0.04 3.68 3.75 2bdzA1 PRO 114 HD3 -0.15 0.28 0.24 -0.04 3.65 3.97 2bdzA1 ALA 115 H -0.12 0.02 0.19 -0.55 8.40 7.95 2bdzA1 ALA 115 HA -0.11 0.16 0.35 -0.75 4.34 3.99 2bdzA1 ALA 115 HB3 0.07 -0.01 0.15 -0.04 1.41 1.59 2bdzA1 ASN 116 H 0.06 0.67 0.21 -0.55 8.53 8.92 2bdzA1 ASN 116 HA 0.18 0.13 0.36 -0.75 4.76 4.67 2bdzA1 ASN 116 HB2 0.04 0.16 -0.16 -0.04 2.88 2.88 2bdzA1 ASN 116 HB3 0.07 -0.18 0.01 -0.04 2.79 2.65 2bdzA1 ASN 116 HD21 0.05 -0.01 -0.05 -0.04 7.03 6.99 2bdzA1 ASN 116 HD22 0.04 -0.01 -0.09 -0.04 7.74 7.64 2bdzA1 ASP 117 H -0.14 0.21 -0.13 -0.55 8.40 7.79 2bdzA1 ASP 117 HA -0.09 0.14 0.80 -0.75 4.63 4.72 2bdzA1 ASP 117 HB2 -0.08 0.16 -0.33 -0.04 2.71 2.43 2bdzA1 ASP 117 HB3 -0.15 0.09 -0.06 -0.04 2.70 2.55 2bdzA1 GLU 118 H -0.23 0.71 0.12 -0.55 8.60 8.66 2bdzA1 GLU 118 HA -1.11 0.05 0.36 -0.75 4.29 2.83 2bdzA1 GLU 118 HB2 -0.02 0.28 0.19 -0.04 2.09 2.50 2bdzA1 GLU 118 HB3 -0.12 -0.21 0.25 -0.04 1.99 1.87 2bdzA1 GLU 118 HG2 -0.21 -0.03 -0.23 -0.04 2.34 1.83 2bdzA1 GLU 118 HG3 0.01 0.06 0.00 -0.04 2.34 2.37 2bdzA1 ILE 119 H -0.18 0.09 -0.07 -0.55 8.25 7.53 2bdzA1 ILE 119 HA -0.32 0.09 0.23 -0.75 4.18 3.43 2bdzA1 ILE 119 HB -0.09 -0.01 0.04 -0.04 1.89 1.78 2bdzA1 ILE 119 HG12 -0.08 -0.12 0.07 -0.04 1.49 1.32 2bdzA1 ILE 119 HG13 -0.01 0.06 0.02 -0.04 1.21 1.24 2bdzA1 ILE 119 HG23 -0.06 0.04 -0.07 -0.04 0.93 0.80 2bdzA1 ILE 119 HD13 -0.10 0.02 -0.05 -0.04 0.88 0.72 2bdzA1 SER 120 H -0.19 0.07 -0.30 -0.55 8.46 7.50 2bdzA1 SER 120 HA -0.12 0.06 0.49 -0.75 4.49 4.16 2bdzA1 SER 120 HB2 -0.18 0.19 0.05 -0.04 3.95 3.97 2bdzA1 SER 120 HB3 -0.14 0.02 0.02 -0.04 3.93 3.79 2bdzA1 LEU 121 H -0.30 0.42 -0.16 -0.55 8.37 7.79 2bdzA1 LEU 121 HA -0.13 0.06 0.51 -0.75 4.35 4.04 2bdzA1 LEU 121 HB2 -0.23 0.00 0.06 -0.04 1.64 1.43 2bdzA1 LEU 121 HB3 -0.35 0.10 0.15 -0.04 1.64 1.49 2bdzA1 LEU 121 HG -0.06 -0.01 -0.24 -0.04 1.64 1.30 2bdzA1 LEU 121 HD13 0.00 -0.01 -0.02 -0.04 0.93 0.86 2bdzA1 LEU 121 HD23 0.12 -0.02 -0.07 -0.04 0.89 0.89 2bdzA1 ILE 122 H -0.35 0.56 0.07 -0.55 8.25 7.98 2bdzA1 ILE 122 HA -0.49 0.01 0.37 -0.75 4.18 3.31 2bdzA1 ILE 122 HB -0.63 -0.02 0.07 -0.04 1.89 1.26 2bdzA1 ILE 122 HG12 -0.38 0.11 -0.00 -0.04 1.49 1.18 2bdzA1 ILE 122 HG13 -0.45 -0.03 -0.09 -0.04 1.21 0.61 2bdzA1 ILE 122 HG23 -1.51 0.02 -0.21 -0.04 0.93 -0.81 2bdzA1 ILE 122 HD13 -0.52 -0.00 -0.06 -0.04 0.88 0.26 2bdzA1 GLN 123 H -0.32 0.61 -0.20 -0.55 8.47 8.01 2bdzA1 GLN 123 HA -0.15 0.05 0.39 -0.75 4.36 3.90 2bdzA1 GLN 123 HB2 -0.13 0.10 0.13 -0.04 2.15 2.21 2bdzA1 GLN 123 HB3 -0.05 -0.03 -0.04 -0.04 2.02 1.86 2bdzA1 GLN 123 HG2 0.07 0.03 0.02 -0.04 2.40 2.48 2bdzA1 GLN 123 HG3 -0.18 -0.01 0.04 -0.04 2.39 2.19 2bdzA1 GLN 123 HE21 0.04 -0.06 -0.04 -0.04 6.97 6.86 2bdzA1 GLN 123 HE22 0.14 0.06 -0.03 -0.04 7.69 7.82 2bdzA1 ALA 124 H -0.14 0.30 -0.38 -0.55 8.40 7.63 2bdzA1 ALA 124 HA -0.27 0.02 0.43 -0.75 4.34 3.77 2bdzA1 ALA 124 HB3 -0.14 0.02 0.07 -0.04 1.41 1.31 2bdzA1 ILE 125 H -0.04 0.44 -0.12 -0.55 8.25 7.99 2bdzA1 ILE 125 HA 0.12 0.38 0.37 -0.75 4.18 4.30 2bdzA1 ILE 125 HB 0.25 0.05 -0.03 -0.04 1.89 2.13 2bdzA1 ILE 125 HG12 0.12 -0.03 0.01 -0.04 1.49 1.55 2bdzA1 ILE 125 HG13 0.03 0.16 0.02 -0.04 1.21 1.38 2bdzA1 ILE 125 HG23 0.35 -0.02 -0.28 -0.04 0.93 0.94 2bdzA1 ILE 125 HD13 0.09 -0.04 -0.12 -0.04 0.88 0.78 2bdzA1 ALA 126 H 0.16 0.48 -0.26 -0.55 8.40 8.22 2bdzA1 ALA 126 HA 0.24 -0.06 0.38 -0.75 4.34 4.14 2bdzA1 ALA 126 HB3 0.18 0.05 0.04 -0.04 1.41 1.64 2bdzA1 ASN 127 H 0.09 0.32 -0.54 -0.55 8.53 7.85 2bdzA1 ASN 127 HA 0.23 0.09 0.69 -0.75 4.76 5.02 2bdzA1 ASN 127 HB2 -0.16 0.15 0.12 -0.04 2.88 2.94 2bdzA1 ASN 127 HB3 -0.06 -0.07 0.01 -0.04 2.79 2.63 2bdzA1 ASN 127 HD21 0.00 -0.09 -0.04 -0.04 7.03 6.87 2bdzA1 ASN 127 HD22 -0.10 0.01 -0.00 -0.04 7.74 7.60 2bdzA1 GLN 128 H 0.02 0.40 0.06 -0.55 8.47 8.41 2bdzA1 GLN 128 HA -1.03 0.06 0.48 -0.75 4.36 3.12 2bdzA1 GLN 128 HB2 -0.34 -0.02 0.11 -0.04 2.15 1.86 2bdzA1 GLN 128 HB3 -0.26 0.09 -0.18 -0.04 2.02 1.63 2bdzA1 GLN 128 HG2 -0.21 0.04 -0.24 -0.04 2.40 1.94 2bdzA1 GLN 128 HG3 -0.04 0.00 -0.03 -0.04 2.39 2.28 2bdzA1 GLN 128 HE21 -1.02 -0.11 0.02 -0.04 6.97 5.82 2bdzA1 GLN 128 HE22 -0.66 0.11 -0.00 -0.04 7.69 7.09 2bdzA1 PRO 129 HA -0.00 0.21 0.72 -0.51 4.44 4.86 2bdzA1 PRO 129 HB2 -0.11 -0.03 0.05 -0.04 2.28 2.15 2bdzA1 PRO 129 HB3 -0.02 -0.04 0.02 -0.04 2.02 1.94 2bdzA1 PRO 129 HG2 -0.27 0.10 0.11 -0.04 2.03 1.94 2bdzA1 PRO 129 HG3 -0.31 -0.05 0.09 -0.04 2.03 1.71 2bdzA1 PRO 129 HD2 -0.58 0.08 0.18 -0.04 3.68 3.32 2bdzA1 PRO 129 HD3 -1.80 0.14 0.13 -0.04 3.65 2.08 2bdzA1 VAL 130 H 0.07 0.42 0.36 -0.55 8.24 8.53 2bdzA1 VAL 130 HA 0.13 0.21 0.97 -0.75 4.13 4.69 2bdzA1 VAL 130 HB 0.08 -0.11 0.06 -0.04 2.12 2.12 2bdzA1 VAL 130 HG13 0.15 0.01 -0.23 -0.04 0.97 0.85 2bdzA1 VAL 130 HG23 0.02 0.06 -0.28 -0.04 0.95 0.71 2bdzA1 SER 131 H 0.17 0.70 0.42 -0.55 8.46 9.20 2bdzA1 SER 131 HA 0.07 0.17 0.84 -0.75 4.49 4.82 2bdzA1 SER 131 HB2 0.08 0.02 0.05 -0.04 3.95 4.07 2bdzA1 SER 131 HB3 0.20 -0.03 0.27 -0.04 3.93 4.33 2bdzA1 VAL 132 H 0.05 0.58 0.38 -0.55 8.24 8.70 2bdzA1 VAL 132 HA 0.11 0.28 0.95 -0.75 4.13 4.72 2bdzA1 VAL 132 HB 0.08 0.12 0.13 -0.04 2.12 2.41 2bdzA1 VAL 132 HG13 0.09 0.00 -0.24 -0.04 0.97 0.78 2bdzA1 VAL 132 HG23 0.05 -0.03 -0.24 -0.04 0.95 0.69 2bdzA1 VAL 133 H 0.07 0.23 0.19 -0.55 8.24 8.17 2bdzA1 VAL 133 HA -0.02 0.24 1.14 -0.75 4.13 4.73 2bdzA1 VAL 133 HB 0.03 -0.09 -0.02 -0.04 2.12 2.00 2bdzA1 VAL 133 HG13 0.09 0.02 -0.19 -0.04 0.97 0.84 2bdzA1 VAL 133 HG23 0.08 0.02 -0.02 -0.04 0.95 0.98 2bdzA1 THR 134 H -0.04 0.55 0.34 -0.55 8.28 8.58 2bdzA1 THR 134 HA -0.04 0.32 0.56 -0.75 4.39 4.47 2bdzA1 THR 134 HB -0.19 0.05 -0.04 -0.04 4.32 4.10 2bdzA1 THR 134 HG23 0.02 -0.00 -0.33 -0.04 1.22 0.86 2bdzA1 ASP 135 H -0.09 0.91 0.16 -0.55 8.40 8.84 2bdzA1 ASP 135 HA -0.06 0.09 0.69 -0.75 4.63 4.59 2bdzA1 ASP 135 HB2 -0.02 -0.08 -0.60 -0.04 2.71 1.97 2bdzA1 ASP 135 HB3 -0.04 0.16 -0.10 -0.04 2.70 2.69 2bdzA1 SER 136 H -0.12 0.20 0.06 -0.55 8.46 8.06 2bdzA1 SER 136 HA -0.73 0.20 0.73 -0.75 4.49 3.94 2bdzA1 SER 136 HB2 0.01 0.06 0.02 -0.04 3.95 4.00 2bdzA1 SER 136 HB3 -0.45 0.01 -0.18 -0.04 3.93 3.27 2bdzA1 ARG 137 H -0.03 0.05 -0.15 -0.55 8.46 7.78 2bdzA1 ARG 137 HA 0.03 0.14 0.23 -0.75 4.34 3.98 2bdzA1 ARG 137 HB2 0.03 -0.09 0.02 -0.04 1.90 1.82 2bdzA1 ARG 137 HB3 0.03 0.05 0.06 -0.04 1.80 1.90 2bdzA1 ARG 137 HG2 0.01 0.08 0.04 -0.04 1.67 1.76 2bdzA1 ARG 137 HG3 -0.00 -0.12 0.07 -0.04 1.67 1.58 2bdzA1 ARG 137 HD2 0.02 -0.11 0.03 -0.04 3.22 3.11 2bdzA1 ARG 137 HD3 0.02 0.03 0.02 -0.04 3.22 3.24 2bdzA1 GLY 138 H 0.12 0.02 -0.44 -0.55 8.43 7.59 2bdzA1 GLY 138 HA2 0.13 0.15 0.37 -0.51 4.01 4.15 2bdzA1 GLY 138 HA3 0.18 -0.02 0.25 -0.51 4.01 3.91 2bdzA1 ARG 139 H 0.18 0.16 0.17 -0.55 8.46 8.42 2bdzA1 ARG 139 HA 0.44 0.14 0.45 -0.75 4.34 4.62 2bdzA1 ARG 139 HB2 0.15 0.05 0.13 -0.04 1.90 2.19 2bdzA1 ARG 139 HB3 0.14 -0.05 0.12 -0.04 1.80 1.98 2bdzA1 GLY 140 H 0.26 0.04 -0.11 -0.55 8.43 8.08 2bdzA1 GLY 140 HA2 0.29 0.12 0.30 -0.51 4.01 4.21 2bdzA1 GLY 140 HA3 0.40 0.10 0.22 -0.51 4.01 4.22 2bdzA1 PHE 141 H 0.38 0.01 -0.33 -0.55 8.34 7.84 2bdzA1 PHE 141 HA -0.22 0.08 0.49 -0.75 4.62 4.21 2bdzA1 PHE 141 HB2 0.04 -0.05 0.05 -0.04 3.15 3.16 2bdzA1 PHE 141 HB3 0.15 0.09 0.04 -0.04 3.06 3.30 2bdzA1 PHE 141 HD2 0.08 0.05 -0.19 -0.04 7.28 7.18 2bdzA1 PHE 141 HE2 -0.41 -0.01 -0.14 -0.04 7.38 6.78 2bdzA1 PHE 141 HZ -0.23 -0.01 -0.17 -0.04 7.32 6.86 2bdzA1 GLN 142 H 0.42 0.57 -0.02 -0.55 8.47 8.89 2bdzA1 GLN 142 HA 0.61 0.01 0.33 -0.75 4.36 4.56 2bdzA1 GLN 142 HB2 0.14 -0.01 0.08 -0.04 2.15 2.32 2bdzA1 GLN 142 HB3 -0.28 -0.03 0.03 -0.04 2.02 1.69 2bdzA1 GLN 142 HG2 0.20 -0.08 0.02 -0.04 2.40 2.49 2bdzA1 GLN 142 HG3 0.27 0.19 0.02 -0.04 2.39 2.82 2bdzA1 GLN 142 HE21 -0.05 -0.07 -0.05 -0.04 6.97 6.76 2bdzA1 GLN 142 HE22 0.03 0.12 -0.07 -0.04 7.69 7.72 2bdzA1 PHE 143 H 0.41 0.46 -0.35 -0.55 8.34 8.31 2bdzA1 PHE 143 HA 0.17 0.18 0.79 -0.75 4.62 5.00 2bdzA1 PHE 143 HB2 0.10 0.13 0.07 -0.04 3.15 3.40 2bdzA1 PHE 143 HB3 0.05 -0.05 0.15 -0.04 3.06 3.17 2bdzA1 PHE 143 HD2 0.08 0.05 0.05 -0.04 7.28 7.42 2bdzA1 PHE 143 HE2 0.03 -0.03 -0.02 -0.04 7.38 7.32 2bdzA1 PHE 143 HZ 0.01 -0.02 -0.03 -0.04 7.32 7.24 2bdzA1 TYR 144 H 0.23 0.34 -0.49 -0.55 8.29 7.82 2bdzA1 TYR 144 HA -0.10 -0.03 0.54 -0.75 4.56 4.22 2bdzA1 TYR 144 HB2 -0.45 0.05 0.20 -0.04 3.06 2.82 2bdzA1 TYR 144 HB3 -0.62 0.09 0.10 -0.04 2.98 2.51 2bdzA1 TYR 144 HD2 -0.84 0.02 -0.09 -0.04 7.15 6.19 2bdzA1 TYR 144 HE2 -0.19 0.12 -0.09 -0.04 6.85 6.65 2bdzA1 LYS 145 H -0.56 0.02 0.25 -0.55 8.42 7.58 2bdzA1 LYS 145 HA -0.47 0.22 0.92 -0.75 4.32 4.24 2bdzA1 GLY 146 H -0.91 0.13 0.20 -0.55 8.43 7.32 2bdzA1 GLY 146 HA2 -0.58 0.04 0.33 -0.51 4.01 3.29 2bdzA1 GLY 146 HA3 -0.32 0.12 0.38 -0.51 4.01 3.67 2bdzA1 GLY 147 H -0.06 0.11 0.12 -0.55 8.43 8.05 2bdzA1 GLY 147 HA2 -0.03 0.01 0.32 -0.51 4.01 3.80 2bdzA1 GLY 147 HA3 0.01 0.19 0.70 -0.51 4.01 4.40 2bdzA1 ILE 148 H 0.02 0.13 0.09 -0.55 8.25 7.95 2bdzA1 ILE 148 HA 0.06 0.20 0.69 -0.75 4.18 4.37 2bdzA1 ILE 148 HB 0.04 -0.00 0.09 -0.04 1.89 1.97 2bdzA1 ILE 148 HG12 -0.18 -0.01 -0.20 -0.04 1.49 1.06 2bdzA1 ILE 148 HG13 -0.12 -0.07 -0.12 -0.04 1.21 0.85 2bdzA1 ILE 148 HG23 0.12 -0.00 -0.34 -0.04 0.93 0.66 2bdzA1 ILE 148 HD13 0.04 0.01 -0.11 -0.04 0.88 0.78 2bdzA1 TYR 149 H 0.20 0.92 0.35 -0.55 8.29 9.22 2bdzA1 TYR 149 HA 0.11 0.08 0.56 -0.75 4.56 4.55 2bdzA1 TYR 149 HB2 -0.11 0.09 0.07 -0.04 3.06 3.07 2bdzA1 TYR 149 HB3 -0.02 -0.07 0.14 -0.04 2.98 2.99 2bdzA1 TYR 149 HD2 0.21 0.00 -0.14 -0.04 7.15 7.17 2bdzA1 TYR 149 HE2 0.20 0.02 -0.21 -0.04 6.85 6.82 2bdzA1 GLU 150 H -0.29 0.25 0.27 -0.55 8.60 8.29 2bdzA1 GLU 150 HA -0.04 0.10 0.83 -0.75 4.29 4.43 2bdzA1 GLU 150 HB2 -0.10 0.05 0.07 -0.04 2.09 2.08 2bdzA1 GLU 150 HB3 -0.05 -0.02 0.11 -0.04 1.99 1.99 2bdzA1 GLU 150 HG2 0.01 -0.03 -0.10 -0.04 2.34 2.18 2bdzA1 GLU 150 HG3 -0.01 0.19 -0.10 -0.04 2.34 2.38 2bdzA1 GLY 151 H -1.00 0.13 0.06 -0.55 8.43 7.08 2bdzA1 GLY 151 HA2 -0.15 0.01 0.11 -0.51 4.01 3.47 2bdzA1 GLY 151 HA3 -0.13 0.15 0.60 -0.51 4.01 4.13 2bdzA1 PRO 152 HA 0.02 0.09 0.42 -0.51 4.44 4.46 2bdzA1 PRO 152 HB2 0.10 -0.03 -0.04 -0.04 2.28 2.27 2bdzA1 PRO 152 HB3 0.05 0.07 0.08 -0.04 2.02 2.17 2bdzA1 PRO 152 HG2 0.08 0.02 0.09 -0.04 2.03 2.18 2bdzA1 PRO 152 HG3 0.03 0.09 0.04 -0.04 2.03 2.14 2bdzA1 PRO 152 HD2 0.18 -0.04 0.23 -0.04 3.68 4.01 2bdzA1 PRO 152 HD3 0.03 0.25 0.56 -0.04 3.65 4.45 2bdzA1 CYS 153 H 0.08 0.33 0.19 -0.55 8.50 8.56 2bdzA1 CYS 153 HA 0.14 -0.04 0.38 -0.75 4.58 4.31 2bdzA1 CYS 153 HB2 0.12 0.13 0.13 -0.04 2.97 3.30 2bdzA1 CYS 153 HB3 0.35 0.13 0.14 -0.04 2.97 3.54 2bdzA1 GLY 154 H 0.06 0.06 0.09 -0.55 8.43 8.09 2bdzA1 GLY 154 HA2 0.03 0.17 0.55 -0.51 4.01 4.25 2bdzA1 GLY 154 HA3 0.03 -0.00 0.38 -0.51 4.01 3.91 2bdzA1 THR 155 H 0.02 0.16 0.10 -0.55 8.28 8.01 2bdzA1 THR 155 HA 0.00 0.20 0.48 -0.75 4.39 4.31 2bdzA1 THR 155 HB 0.01 0.04 0.17 -0.04 4.32 4.49 2bdzA1 THR 155 HG23 -0.00 -0.01 -0.13 -0.04 1.22 1.04 2bdzA1 ASN 156 H 0.01 -0.01 -0.08 -0.55 8.53 7.91 2bdzA1 ASN 156 HA 0.02 0.19 0.73 -0.75 4.76 4.94 2bdzA1 ASN 156 HB2 0.02 -0.01 0.08 -0.04 2.88 2.92 2bdzA1 ASN 156 HB3 0.01 -0.08 0.18 -0.04 2.79 2.86 2bdzA1 ASN 156 HD21 0.02 0.04 -0.04 -0.04 7.03 7.01 2bdzA1 ASN 156 HD22 0.02 0.01 0.03 -0.04 7.74 7.76 2bdzA1 THR 157 H 0.02 0.27 -0.02 -0.55 8.28 8.00 2bdzA1 THR 157 HA -0.01 -0.01 -0.25 -0.75 4.39 3.37 2bdzA1 THR 157 HB 0.02 -0.05 -0.19 -0.04 4.32 4.06 2bdzA1 THR 157 HG23 0.01 0.05 -0.20 -0.04 1.22 1.05 2bdzA1 ASP 158 H 0.01 0.47 0.42 -0.55 8.40 8.75 2bdzA1 ASP 158 HA 0.04 0.17 0.73 -0.75 4.63 4.82 2bdzA1 ASP 158 HB2 0.03 0.02 0.17 -0.04 2.71 2.89 2bdzA1 ASP 158 HB3 0.02 0.12 -0.18 -0.04 2.70 2.61 2bdzA1 HIS 159 H 0.06 0.24 0.26 -0.55 8.41 8.42 2bdzA1 HIS 159 HA 0.03 0.10 0.89 -0.75 4.63 4.90 2bdzA1 HIS 159 HB2 0.01 0.02 -0.23 -0.04 3.26 3.03 2bdzA1 HIS 159 HB3 -0.13 -0.00 0.03 -0.04 3.20 3.05 2bdzA1 HIS 159 HD2 -0.32 -0.01 -0.18 -0.04 6.97 6.42 2bdzA1 HIS 159 HE1 -0.04 -0.05 -0.00 -0.04 7.75 7.61 2bdzA1 ALA 160 H -0.08 0.08 0.08 -0.55 8.40 7.93 2bdzA1 ALA 160 HA -0.09 0.26 0.93 -0.75 4.34 4.69 2bdzA1 ALA 160 HB3 0.02 -0.02 -0.11 -0.04 1.41 1.27 2bdzA1 VAL 161 H -0.11 0.94 0.41 -0.55 8.24 8.94 2bdzA1 VAL 161 HA -0.24 0.14 0.84 -0.75 4.13 4.11 2bdzA1 VAL 161 HB -0.13 0.04 0.02 -0.04 2.12 2.01 2bdzA1 VAL 161 HG13 -0.49 -0.04 -0.26 -0.04 0.97 0.14 2bdzA1 VAL 161 HG23 -0.08 -0.01 -0.28 -0.04 0.95 0.54 2bdzA1 THR 162 H -0.06 0.46 0.21 -0.55 8.28 8.34 2bdzA1 THR 162 HA 0.03 0.28 1.18 -0.75 4.39 5.13 2bdzA1 THR 162 HB 0.02 -0.08 0.11 -0.04 4.32 4.33 2bdzA1 THR 162 HG23 0.03 0.03 -0.27 -0.04 1.22 0.97 2bdzA1 ALA 163 H 0.07 0.68 0.32 -0.55 8.40 8.93 2bdzA1 ALA 163 HA 0.13 0.17 0.90 -0.75 4.34 4.79 2bdzA1 ALA 163 HB3 0.12 0.00 0.15 -0.04 1.41 1.64 2bdzA1 VAL 164 H 0.19 0.52 0.34 -0.55 8.24 8.74 2bdzA1 VAL 164 HA 0.26 0.25 0.93 -0.75 4.13 4.81 2bdzA1 VAL 164 HB 0.27 -0.11 0.11 -0.04 2.12 2.34 2bdzA1 VAL 164 HG13 0.16 0.03 -0.17 -0.04 0.97 0.95 2bdzA1 VAL 164 HG23 0.29 -0.01 -0.15 -0.04 0.95 1.04 2bdzA1 GLY 165 H 0.21 0.30 0.07 -0.55 8.43 8.45 2bdzA1 GLY 165 HA2 0.01 0.13 0.25 -0.51 4.01 3.88 2bdzA1 GLY 165 HA3 -0.00 0.09 0.56 -0.51 4.01 4.15 2bdzA1 TYR 166 H -0.44 0.50 0.39 -0.55 8.29 8.18 2bdzA1 TYR 166 HA -0.23 -0.09 0.62 -0.75 4.56 4.11 2bdzA1 TYR 166 HB2 -0.19 0.22 0.26 -0.04 3.06 3.32 2bdzA1 TYR 166 HB3 -0.07 -0.00 0.08 -0.04 2.98 2.94 2bdzA1 TYR 166 HD2 -0.08 0.06 -0.30 -0.04 7.15 6.79 2bdzA1 TYR 166 HE2 0.02 0.14 -0.34 -0.04 6.85 6.62 2bdzA1 GLY 167 H -0.94 0.47 0.25 -0.55 8.43 7.67 2bdzA1 GLY 167 HA2 -0.22 0.24 0.79 -0.51 4.01 4.31 2bdzA1 GLY 167 HA3 -0.67 -0.10 0.43 -0.51 4.01 3.16 2bdzA1 LYS 168 H 0.00 0.10 0.15 -0.55 8.42 8.12 2bdzA1 LYS 168 HA 0.06 0.20 0.46 -0.75 4.32 4.28 2bdzA1 LYS 168 HB2 0.07 -0.09 0.14 -0.04 1.87 1.95 2bdzA1 LYS 168 HB3 0.05 0.03 0.03 -0.04 1.79 1.86 2bdzA1 THR 169 H 0.10 -0.03 -0.17 -0.55 8.28 7.62 2bdzA1 THR 169 HA 0.07 0.35 1.01 -0.75 4.39 5.07 2bdzA1 THR 169 HB 0.11 0.01 0.15 -0.04 4.32 4.54 2bdzA1 THR 169 HG23 0.07 0.01 -0.14 -0.04 1.22 1.12 2bdzA1 TYR 170 H -0.16 0.24 -0.12 -0.55 8.29 7.70 2bdzA1 TYR 170 HA 0.09 0.19 0.80 -0.75 4.56 4.88 2bdzA1 TYR 170 HB2 0.08 0.02 -0.27 -0.04 3.06 2.85 2bdzA1 TYR 170 HB3 0.07 0.01 -0.47 -0.04 2.98 2.54 2bdzA1 TYR 170 HD2 0.07 0.00 -0.43 -0.04 7.15 6.75 2bdzA1 TYR 170 HE2 0.02 0.03 -0.17 -0.04 6.85 6.70 2bdzA1 LEU 171 H 0.25 0.80 0.27 -0.55 8.37 9.14 2bdzA1 LEU 171 HA 0.14 0.20 1.06 -0.75 4.35 5.00 2bdzA1 LEU 171 HB2 0.16 0.00 0.10 -0.04 1.64 1.86 2bdzA1 LEU 171 HB3 0.16 0.00 0.06 -0.04 1.64 1.82 2bdzA1 LEU 171 HG 0.14 -0.07 -0.22 -0.04 1.64 1.46 2bdzA1 LEU 171 HD13 0.26 -0.02 -0.07 -0.04 0.93 1.06 2bdzA1 LEU 171 HD23 0.07 0.03 -0.04 -0.04 0.89 0.90 2bdzA1 LEU 172 H 0.20 0.57 -0.07 -0.55 8.37 8.53 2bdzA1 LEU 172 HA 0.25 0.11 0.74 -0.75 4.35 4.70 2bdzA1 LEU 172 HB2 0.28 -0.02 -0.14 -0.04 1.64 1.72 2bdzA1 LEU 172 HB3 0.16 -0.06 -0.07 -0.04 1.64 1.63 2bdzA1 LEU 172 HG 0.17 -0.01 -0.35 -0.04 1.64 1.41 2bdzA1 LEU 172 HD13 0.04 0.02 -0.13 -0.04 0.93 0.81 2bdzA1 LEU 172 HD23 -0.01 0.01 -0.13 -0.04 0.89 0.71 2bdzA1 LEU 173 H 0.21 0.63 0.36 -0.55 8.37 9.02 2bdzA1 LEU 173 HA 0.15 0.26 1.16 -0.75 4.35 5.17 2bdzA1 LEU 173 HB2 0.11 0.00 0.11 -0.04 1.64 1.81 2bdzA1 LEU 173 HB3 0.06 0.00 -0.16 -0.04 1.64 1.50 2bdzA1 LEU 173 HG 0.13 0.06 -0.24 -0.04 1.64 1.55 2bdzA1 LEU 173 HD13 0.09 -0.02 -0.19 -0.04 0.93 0.77 2bdzA1 LEU 173 HD23 0.11 0.04 -0.30 -0.04 0.89 0.70 2bdzA1 LYS 174 H 0.12 0.62 0.33 -0.55 8.42 8.94 2bdzA1 LYS 174 HA -0.45 0.11 0.80 -0.75 4.32 4.03 2bdzA1 LYS 174 HB2 0.17 -0.03 0.09 -0.04 1.87 2.05 2bdzA1 LYS 174 HB3 -0.01 -0.06 0.19 -0.04 1.79 1.87 2bdzA1 LYS 174 HG2 -0.22 0.15 -0.12 -0.04 1.46 1.22 2bdzA1 LYS 174 HG3 -0.51 0.02 0.01 -0.04 1.46 0.93 2bdzA1 LYS 174 HD2 0.08 -0.02 -0.04 -0.04 1.69 1.67 2bdzA1 LYS 174 HD3 -0.02 -0.07 -0.05 -0.04 1.68 1.50 2bdzA1 LYS 174 HE2 -0.06 -0.13 -0.06 -0.04 2.99 2.71 2bdzA1 LYS 174 HE3 0.03 0.10 -0.17 -0.04 2.99 2.90 2bdzA1 ASN 175 H -0.25 0.55 0.29 -0.55 8.53 8.57 2bdzA1 ASN 175 HA -0.36 0.08 0.79 -0.75 4.76 4.52 2bdzA1 ASN 175 HB2 -0.34 0.02 -0.02 -0.04 2.88 2.49 2bdzA1 ASN 175 HB3 -0.48 0.09 0.03 -0.04 2.79 2.39 2bdzA1 ASN 175 HD21 -3.61 -0.01 -0.09 -0.04 7.03 3.28 2bdzA1 ASN 175 HD22 -3.36 0.09 -0.12 -0.04 7.74 4.30 2bdzA1 SER 176 H -0.55 0.13 0.06 -0.55 8.46 7.55 2bdzA1 SER 176 HA -0.22 0.31 0.92 -0.75 4.49 4.75 2bdzA1 SER 176 HB2 -0.76 -0.11 0.13 -0.04 3.95 3.17 2bdzA1 SER 176 HB3 -0.22 0.08 -0.08 -0.04 3.93 3.68 2bdzA1 TRP 177 H -0.18 0.25 -0.15 -0.55 7.97 7.34 2bdzA1 TRP 177 HA -0.24 0.07 1.00 -0.75 4.62 4.69 2bdzA1 TRP 177 HB2 -0.47 0.08 0.06 -0.04 3.23 2.85 2bdzA1 TRP 177 HB3 -0.29 0.04 0.20 -0.04 3.23 3.14 2bdzA1 TRP 177 HD1 -0.31 0.11 -0.29 -0.04 7.22 6.69 2bdzA1 TRP 177 HE1 -0.52 -0.03 -0.07 -0.04 10.20 9.54 2bdzA1 TRP 177 HE3 -2.15 0.06 -0.01 -0.04 7.59 5.45 2bdzA1 TRP 177 HZ2 -0.68 -0.05 -0.07 -0.04 7.44 6.60 2bdzA1 TRP 177 HZ3 -0.39 0.14 -0.03 -0.04 7.13 6.81 2bdzA1 TRP 177 HH2 0.04 0.01 -0.08 -0.04 7.19 7.12 2bdzA1 GLY 178 H -0.00 0.42 -0.08 -0.55 8.43 8.22 2bdzA1 GLY 178 HA2 0.03 0.10 0.02 -0.51 4.01 3.65 2bdzA1 GLY 178 HA3 0.07 0.10 0.49 -0.51 4.01 4.15 2bdzA1 PRO 179 HA 0.10 0.16 0.02 -0.51 4.44 4.21 2bdzA1 PRO 179 HB2 0.07 0.03 -0.02 -0.04 2.28 2.32 2bdzA1 PRO 179 HB3 0.07 0.06 0.04 -0.04 2.02 2.14 2bdzA1 PRO 179 HG2 0.06 0.03 -0.03 -0.04 2.03 2.04 2bdzA1 PRO 179 HG3 0.05 0.07 0.02 -0.04 2.03 2.12 2bdzA1 PRO 179 HD2 0.05 0.08 0.11 -0.04 3.68 3.89 2bdzA1 PRO 179 HD3 0.04 0.19 0.01 -0.04 3.65 3.86 2bdzA1 ASN 180 H 0.11 0.08 -0.40 -0.55 8.53 7.77 2bdzA1 ASN 180 HA 0.07 0.14 0.59 -0.75 4.76 4.81 2bdzA1 ASN 180 HB2 0.09 0.03 -0.02 -0.04 2.88 2.94 2bdzA1 ASN 180 HB3 0.06 0.01 0.10 -0.04 2.79 2.92 2bdzA1 ASN 180 HD21 0.04 -0.00 -0.03 -0.04 7.03 7.00 2bdzA1 ASN 180 HD22 0.05 0.03 -0.02 -0.04 7.74 7.76 2bdzA1 TRP 181 H 0.31 0.24 -0.42 -0.55 7.97 7.56 2bdzA1 TRP 181 HA 0.06 0.18 0.75 -0.75 4.62 4.85 2bdzA1 TRP 181 HB2 0.17 0.03 -0.02 -0.04 3.23 3.36 2bdzA1 TRP 181 HB3 0.12 -0.01 -0.07 -0.04 3.23 3.22 2bdzA1 TRP 181 HD1 0.12 0.02 0.07 -0.04 7.22 7.39 2bdzA1 TRP 181 HE1 0.22 0.25 0.03 -0.04 10.20 10.66 2bdzA1 TRP 181 HE3 -0.08 -0.03 -0.51 -0.04 7.59 6.94 2bdzA1 TRP 181 HZ2 -0.83 0.24 -0.02 -0.04 7.44 6.79 2bdzA1 TRP 181 HZ3 -0.27 -0.07 -0.47 -0.04 7.13 6.28 2bdzA1 TRP 181 HH2 -0.95 -0.09 -0.15 -0.04 7.19 5.96 2bdzA1 GLY 182 H -0.89 0.30 0.12 -0.55 8.43 7.41 2bdzA1 GLY 182 HA2 -0.81 0.08 0.07 -0.51 4.01 2.85 2bdzA1 GLY 182 HA3 -0.80 0.02 0.18 -0.51 4.01 2.90 2bdzA1 GLU 183 H 0.01 0.72 0.21 -0.55 8.60 8.99 2bdzA1 GLU 183 HA -0.06 0.18 0.84 -0.75 4.29 4.51 2bdzA1 GLU 183 HB2 0.10 -0.05 0.14 -0.04 2.09 2.24 2bdzA1 GLU 183 HB3 0.01 -0.01 0.08 -0.04 1.99 2.03 2bdzA1 GLU 183 HG2 -0.11 0.11 0.06 -0.04 2.34 2.36 2bdzA1 GLU 183 HG3 -0.03 0.01 -0.01 -0.04 2.34 2.27 2bdzA1 LYS 184 H 0.02 0.35 -0.05 -0.55 8.42 8.19 2bdzA1 LYS 184 HA 0.09 0.37 0.38 -0.75 4.32 4.40 2bdzA1 LYS 184 HB2 0.13 0.04 -0.12 -0.04 1.87 1.88 2bdzA1 LYS 184 HB3 0.14 -0.05 0.27 -0.04 1.79 2.11 2bdzA1 GLY 185 H 0.15 0.68 -0.26 -0.55 8.43 8.45 2bdzA1 GLY 185 HA2 0.23 0.11 0.25 -0.51 4.01 4.09 2bdzA1 GLY 185 HA3 -0.01 0.04 0.64 -0.51 4.01 4.17 2bdzA1 TYR 186 H 0.30 0.38 -0.45 -0.55 8.29 7.96 2bdzA1 TYR 186 HA 0.16 0.18 0.99 -0.75 4.56 5.14 2bdzA1 TYR 186 HB2 0.06 0.12 0.04 -0.04 3.06 3.23 2bdzA1 TYR 186 HB3 0.08 -0.07 0.00 -0.04 2.98 2.95 2bdzA1 TYR 186 HD2 0.07 0.12 -0.30 -0.04 7.15 7.00 2bdzA1 TYR 186 HE2 0.06 -0.00 -0.05 -0.04 6.85 6.81 2bdzA1 ILE 187 H 0.21 0.59 0.32 -0.55 8.25 8.82 2bdzA1 ILE 187 HA -0.06 0.10 0.65 -0.75 4.18 4.11 2bdzA1 ILE 187 HB -0.43 0.07 -0.08 -0.04 1.89 1.40 2bdzA1 ILE 187 HG12 -0.32 -0.03 -0.42 -0.04 1.49 0.68 2bdzA1 ILE 187 HG13 -1.52 0.01 0.01 -0.04 1.21 -0.33 2bdzA1 ILE 187 HG23 0.05 -0.00 -0.10 -0.04 0.93 0.84 2bdzA1 ILE 187 HD13 -0.97 -0.00 -0.09 -0.04 0.88 -0.22 2bdzA1 ARG 188 H 0.03 0.28 0.13 -0.55 8.46 8.35 2bdzA1 ARG 188 HA 0.15 0.29 0.91 -0.75 4.34 4.94 2bdzA1 ARG 188 HB2 -0.05 0.13 0.05 -0.04 1.90 1.99 2bdzA1 ARG 188 HB3 -0.21 -0.06 -0.12 -0.04 1.80 1.37 2bdzA1 ARG 188 HG2 -0.06 0.01 -0.16 -0.04 1.67 1.42 2bdzA1 ARG 188 HG3 -0.02 -0.01 -0.21 -0.04 1.67 1.38 2bdzA1 ARG 188 HD2 -0.92 -0.04 -0.16 -0.04 3.22 2.06 2bdzA1 ARG 188 HD3 -0.31 0.03 -0.13 -0.04 3.22 2.78 2bdzA1 ILE 189 H 0.19 0.70 0.26 -0.55 8.25 8.86 2bdzA1 ILE 189 HA 0.16 0.16 0.98 -0.75 4.18 4.73 2bdzA1 ILE 189 HB 0.14 0.00 0.08 -0.04 1.89 2.07 2bdzA1 ILE 189 HG12 0.14 0.01 -0.15 -0.04 1.49 1.45 2bdzA1 ILE 189 HG13 0.07 -0.03 -0.35 -0.04 1.21 0.85 2bdzA1 ILE 189 HG23 0.13 0.07 -0.12 -0.04 0.93 0.97 2bdzA1 ILE 189 HD13 0.24 -0.00 -0.14 -0.04 0.88 0.93 2bdzA1 LYS 190 H 0.13 0.67 0.18 -0.55 8.42 8.84 2bdzA1 LYS 190 HA 0.14 0.19 0.45 -0.75 4.32 4.35 2bdzA1 LYS 190 HB2 0.06 -0.01 -0.05 -0.04 1.87 1.83 2bdzA1 LYS 190 HB3 0.04 -0.05 0.16 -0.04 1.79 1.90 2bdzA1 LYS 190 HG2 0.04 -0.05 -0.61 -0.04 1.46 0.80 2bdzA1 LYS 190 HG3 0.06 0.08 -0.01 -0.04 1.46 1.55 2bdzA1 LYS 190 HD2 0.02 -0.00 -0.01 -0.04 1.69 1.65 2bdzA1 LYS 190 HD3 0.00 -0.01 0.02 -0.04 1.68 1.65 2bdzA1 LYS 190 HE2 0.01 -0.14 -0.13 -0.04 2.99 2.69 2bdzA1 LYS 190 HE3 0.03 0.11 -0.05 -0.04 2.99 3.03 2bdzA1 ARG 191 H 0.12 0.64 0.01 -0.55 8.46 8.68 2bdzA1 ARG 191 HA 0.15 0.05 0.68 -0.75 4.34 4.46 2bdzA1 ARG 191 HB2 0.07 -0.04 -0.15 -0.04 1.90 1.75 2bdzA1 ARG 191 HB3 0.08 0.02 -0.14 -0.04 1.80 1.72 2bdzA1 ARG 191 HG2 0.07 -0.01 -0.09 -0.04 1.67 1.59 2bdzA1 ARG 191 HG3 0.07 -0.09 -0.33 -0.04 1.67 1.28 2bdzA1 ARG 191 HD2 -0.06 0.11 -0.09 -0.04 3.22 3.14 2bdzA1 ARG 191 HD3 -0.00 -0.03 -0.30 -0.04 3.22 2.84 2bdzA1 ALA 192 H -0.02 0.07 0.03 -0.55 8.40 7.93 2bdzA1 ALA 192 HA 0.04 0.11 0.63 -0.75 4.34 4.36 2bdzA1 ALA 192 HB3 -0.07 -0.01 -0.02 -0.04 1.41 1.27 2bdzA1 SER 193 H 0.06 0.12 0.08 -0.55 8.46 8.17 2bdzA1 SER 193 HA 0.06 0.07 0.41 -0.75 4.49 4.29 2bdzA1 SER 193 HB2 0.04 0.05 0.09 -0.04 3.95 4.09 2bdzA1 SER 193 HB3 0.04 -0.02 0.12 -0.04 3.93 4.03 2bdzA1 GLY 194 H 0.02 0.11 0.19 -0.55 8.43 8.21 2bdzA1 GLY 194 HA2 -0.01 -0.04 0.36 -0.51 4.01 3.81 2bdzA1 GLY 194 HA3 0.02 0.06 0.31 -0.51 4.01 3.89 2bdzA1 ARG 195 H 0.02 0.12 0.21 -0.55 8.46 8.27 2bdzA1 ARG 195 HA 0.03 0.29 0.71 -0.75 4.34 4.62 2bdzA1 ARG 195 HB2 0.02 -0.03 0.20 -0.04 1.90 2.05 2bdzA1 ARG 195 HB3 0.02 0.07 0.11 -0.04 1.80 1.96 2bdzA1 ARG 195 HG2 -0.00 0.03 0.07 -0.04 1.67 1.72 2bdzA1 ARG 195 HG3 0.01 -0.09 0.13 -0.04 1.67 1.68 2bdzA1 ARG 195 HD2 0.01 -0.01 0.05 -0.04 3.22 3.22 2bdzA1 ARG 195 HD3 0.01 0.05 0.04 -0.04 3.22 3.27 2bdzA1 SER 196 H 0.12 0.61 0.18 -0.55 8.46 8.82 2bdzA1 SER 196 HA 0.06 0.06 0.60 -0.75 4.49 4.46 2bdzA1 SER 196 HB2 0.08 0.27 -0.37 -0.04 3.95 3.90 2bdzA1 SER 196 HB3 0.23 0.08 -0.46 -0.04 3.93 3.75 2bdzA1 LYS 197 H 0.03 0.19 0.13 -0.55 8.42 8.22 2bdzA1 LYS 197 HA 0.07 0.13 0.56 -0.75 4.32 4.33 2bdzA1 LYS 197 HB2 -0.00 0.01 0.12 -0.04 1.87 1.95 2bdzA1 LYS 197 HB3 0.01 -0.00 0.14 -0.04 1.79 1.89 2bdzA1 LYS 197 HG2 0.04 0.06 0.07 -0.04 1.46 1.58 2bdzA1 LYS 197 HG3 0.03 -0.02 0.04 -0.04 1.46 1.48 2bdzA1 LYS 197 HD2 0.02 -0.02 0.05 -0.04 1.69 1.69 2bdzA1 LYS 197 HD3 0.02 0.02 0.06 -0.04 1.68 1.73 2bdzA1 LYS 197 HE2 0.03 0.03 0.02 -0.04 2.99 3.03 2bdzA1 LYS 197 HE3 0.03 0.01 0.01 -0.04 2.99 3.00 2bdzA1 GLY 198 H -0.12 0.01 -0.36 -0.55 8.43 7.41 2bdzA1 GLY 198 HA2 -0.73 0.06 0.19 -0.51 4.01 3.02 2bdzA1 GLY 198 HA3 -0.94 0.08 0.42 -0.51 4.01 3.07 2bdzA1 THR 199 H -0.29 0.21 0.11 -0.55 8.28 7.75 2bdzA1 THR 199 HA -0.04 0.07 0.52 -0.75 4.39 4.19 2bdzA1 THR 199 HB 0.01 0.07 0.09 -0.04 4.32 4.44 2bdzA1 THR 199 HG23 0.06 0.05 -0.08 -0.04 1.22 1.22 2bdzA1 CYS 200 H 0.03 0.21 0.15 -0.55 8.50 8.33 2bdzA1 CYS 200 HA 0.03 0.39 0.32 -0.75 4.58 4.56 2bdzA1 CYS 200 HB2 0.05 0.12 0.05 -0.04 2.97 3.15 2bdzA1 CYS 200 HB3 -0.04 0.02 0.21 -0.04 2.97 3.13 2bdzA1 GLY 201 H -0.05 0.42 -0.50 -0.55 8.43 7.76 2bdzA1 GLY 201 HA2 -0.03 0.07 0.18 -0.51 4.01 3.73 2bdzA1 GLY 201 HA3 -0.01 -0.02 0.46 -0.51 4.01 3.93 2bdzA1 VAL 202 H -0.08 0.36 -0.47 -0.55 8.24 7.50 2bdzA1 VAL 202 HA 0.03 0.46 0.42 -0.75 4.13 4.29 2bdzA1 VAL 202 HB 0.01 0.12 0.07 -0.04 2.12 2.28 2bdzA1 VAL 202 HG13 -0.12 -0.05 -0.07 -0.04 0.97 0.69 2bdzA1 VAL 202 HG23 0.10 -0.01 -0.03 -0.04 0.95 0.97 2bdzA1 TYR 203 H -0.06 0.47 -0.27 -0.55 8.29 7.89 2bdzA1 TYR 203 HA -0.01 0.19 0.74 -0.75 4.56 4.73 2bdzA1 TYR 203 HB2 -0.00 0.10 -0.27 -0.04 3.06 2.85 2bdzA1 TYR 203 HB3 -0.02 -0.23 0.11 -0.04 2.98 2.79 2bdzA1 TYR 203 HD2 -0.01 0.19 -0.37 -0.04 7.15 6.92 2bdzA1 TYR 203 HE2 -0.01 0.12 -0.13 -0.04 6.85 6.79 2bdzA1 THR 204 H 0.09 0.57 -0.14 -0.55 8.28 8.26 2bdzA1 THR 204 HA 0.09 -0.04 0.27 -0.75 4.39 3.96 2bdzA1 THR 204 HB 0.07 0.04 0.15 -0.04 4.32 4.53 2bdzA1 THR 204 HG23 0.08 -0.03 -0.06 -0.04 1.22 1.17 2bdzA1 SER 205 H 0.10 0.15 -0.19 -0.55 8.46 7.98 2bdzA1 SER 205 HA 0.19 0.14 0.79 -0.75 4.49 4.86 2bdzA1 SER 205 HB2 0.17 0.09 -0.27 -0.04 3.95 3.91 2bdzA1 SER 205 HB3 0.17 -0.08 0.01 -0.04 3.93 3.99 2bdzA1 SER 206 H -0.09 0.29 0.14 -0.55 8.46 8.26 2bdzA1 SER 206 HA 0.14 0.47 1.13 -0.75 4.49 5.48 2bdzA1 SER 206 HB2 -0.09 -0.01 0.05 -0.04 3.95 3.85 2bdzA1 SER 206 HB3 0.04 0.07 -0.00 -0.04 3.93 4.00 2bdzA1 PHE 207 H 0.29 0.58 0.40 -0.55 8.34 9.06 2bdzA1 PHE 207 HA 0.12 0.25 1.02 -0.75 4.62 5.26 2bdzA1 PHE 207 HB2 0.06 -0.07 -0.00 -0.04 3.15 3.09 2bdzA1 PHE 207 HB3 0.07 0.04 -0.07 -0.04 3.06 3.06 2bdzA1 PHE 207 HD2 0.23 0.06 -0.31 -0.04 7.28 7.21 2bdzA1 PHE 207 HE2 0.11 -0.00 -0.13 -0.04 7.38 7.33 2bdzA1 PHE 207 HZ -0.19 0.01 -0.06 -0.04 7.32 7.04 2bdzA1 PHE 208 H -0.08 0.60 0.35 -0.55 8.34 8.65 2bdzA1 PHE 208 HA 0.10 0.13 0.81 -0.75 4.62 4.91 2bdzA1 PHE 208 HB2 0.02 0.22 0.11 -0.04 3.15 3.47 2bdzA1 PHE 208 HB3 0.05 -0.03 -0.07 -0.04 3.06 2.96 2bdzA1 PHE 208 HD2 0.02 0.11 -0.23 -0.04 7.28 7.15 2bdzA1 PHE 208 HE2 0.00 -0.01 -0.15 -0.04 7.38 7.18 2bdzA1 PHE 208 HZ 0.01 -0.02 -0.09 -0.04 7.32 7.18 2bdzA1 PRO 209 HA 0.14 0.09 0.82 -0.51 4.44 4.98 2bdzA1 PRO 209 HB2 0.08 0.05 -0.09 -0.04 2.28 2.27 2bdzA1 PRO 209 HB3 0.07 -0.04 0.06 -0.04 2.02 2.06 2bdzA1 PRO 209 HG2 0.07 0.10 0.00 -0.04 2.03 2.16 2bdzA1 PRO 209 HG3 0.04 -0.02 -0.27 -0.04 2.03 1.74 2bdzA1 PRO 209 HD2 0.19 0.29 0.28 -0.04 3.68 4.39 2bdzA1 PRO 209 HD3 0.12 0.04 0.14 -0.04 3.65 3.91 2bdzA1 ILE 210 H 0.10 0.76 0.31 -0.55 8.25 8.87 2bdzA1 ILE 210 HA 0.13 0.23 0.79 -0.75 4.18 4.58 2bdzA1 ILE 210 HB 0.04 -0.13 -0.13 -0.04 1.89 1.63 2bdzA1 ILE 210 HG12 0.16 0.10 -0.19 -0.04 1.49 1.52 2bdzA1 ILE 210 HG13 0.02 -0.04 -0.43 -0.04 1.21 0.72 2bdzA1 ILE 210 HG23 0.06 -0.01 -0.23 -0.04 0.93 0.71 2bdzA1 ILE 210 HD13 -0.04 -0.02 -0.25 -0.04 0.88 0.53 2bdzA1 LYS 211 H 0.06 0.32 0.01 -0.55 8.42 8.25 2bdzA1 LYS 211 HA 0.05 -0.02 0.95 -0.75 4.32 4.54 2bdzA1 LYS 211 HB2 0.04 -0.02 -0.06 -0.04 1.87 1.78 2bdzA1 LYS 211 HB3 0.03 0.07 0.15 -0.04 1.79 1.99 2bdzA1 LYS 211 HG2 0.03 0.02 -0.05 -0.04 1.46 1.42 2bdzA1 LYS 211 HG3 0.04 0.01 0.01 -0.04 1.46 1.48 2bdzA1 LYS 211 HD2 0.03 0.09 0.05 -0.04 1.69 1.83 2bdzA1 LYS 211 HD3 0.02 0.01 -0.08 -0.04 1.68 1.58 2bdzA1 LYS 211 HE2 0.03 -0.06 0.07 -0.04 2.99 2.99 2bdzA1 LYS 211 HE3 0.03 -0.00 0.01 -0.04 2.99 2.98 2bdzA1 GLY 212 H 0.03 0.05 -0.10 -0.55 8.43 7.86 2bdzA1 GLY 212 HA2 0.02 0.29 0.67 -0.51 4.01 4.48 2bdzA1 GLY 212 HA3 0.02 0.03 0.09 -0.51 4.01 3.65