============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. PHE 3 1.000 36.303 -39.981 -5.573 -99.200 -91.000 TYR 5 0.840 30.648 -39.995 -8.281 -99.200 -91.000 PHE 19 1.000 8.373 -33.856 1.019 -99.200 -91.000 PHE 22 1.000 11.962 -40.887 -4.221 -99.200 -91.000 PHE 30 1.000 13.075 -45.503 -2.298 -99.200 -91.000 PHE 58 1.000 20.554 -51.565 -2.085 -99.200 -91.000 PHE 62 1.000 30.575 -62.380 -1.582 -99.200 -91.000 PHE 64 1.000 28.841 -60.859 5.072 -99.200 -91.000 TYR 66 0.840 22.921 -56.945 5.841 -99.200 -91.000 HIS 76 0.900 5.237 -32.765 4.690 -99.200 -91.000 PHE 79 1.000 8.161 -29.236 -2.266 -99.200 -91.000 TYR 81 0.840 14.470 -39.036 2.148 -99.200 -91.000 TYR 83 0.840 18.900 -40.877 1.074 -99.200 -91.000 TYR 120 0.840 30.313 -43.852 -2.857 -99.200 -91.000 HIS 121 0.900 31.513 -38.045 3.167 -99.200 -91.000 HIS 126 0.900 39.796 -48.513 3.380 -99.200 -91.000 TYR 150 0.840 2.560 -47.480 -7.997 -99.200 -91.000 HIS 154 0.900 -4.184 -45.916 -8.380 -99.200 -91.000 TYR 158 0.840 -8.684 -39.278 -1.830 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1b6fA22 GLY 1 HA2 -0.07 -0.06 0.16 -0.51 4.01 3.53 1b6fA22 GLY 1 HA3 -0.11 -0.08 0.24 -0.51 4.01 3.54 1b6fA22 VAL 2 H -0.14 0.02 0.12 -0.55 8.24 7.69 1b6fA22 VAL 2 HA -0.10 0.03 0.76 -0.75 4.13 4.06 1b6fA22 VAL 2 HB -0.22 -0.06 0.14 -0.04 2.12 1.94 1b6fA22 VAL 2 HG13 -0.36 0.02 -0.17 -0.04 0.97 0.42 1b6fA22 VAL 2 HG23 -0.56 -0.03 0.01 -0.04 0.95 0.33 1b6fA22 PHE 3 H 0.19 0.86 0.48 -0.55 8.34 9.32 1b6fA22 PHE 3 HA -0.03 0.17 0.76 -0.75 4.62 4.76 1b6fA22 PHE 3 HB2 0.22 0.01 0.21 -0.04 3.15 3.55 1b6fA22 PHE 3 HB3 0.35 -0.01 0.03 -0.04 3.06 3.38 1b6fA22 PHE 3 HD2 -0.00 -0.02 0.05 -0.04 7.28 7.26 1b6fA22 PHE 3 HE2 0.01 -0.02 -0.01 -0.04 7.38 7.32 1b6fA22 PHE 3 HZ 0.01 -0.03 -0.04 -0.04 7.32 7.23 1b6fA22 ASN 4 H -0.04 0.21 0.22 -0.55 8.53 8.37 1b6fA22 ASN 4 HA 0.05 0.23 1.03 -0.75 4.76 5.30 1b6fA22 ASN 4 HB2 -0.09 0.01 -0.05 -0.04 2.88 2.71 1b6fA22 ASN 4 HB3 -0.12 -0.02 0.02 -0.04 2.79 2.63 1b6fA22 ASN 4 HD21 -0.03 -0.01 -0.03 -0.04 7.03 6.92 1b6fA22 ASN 4 HD22 -0.06 0.00 -0.07 -0.04 7.74 7.58 1b6fA22 TYR 5 H 0.10 0.64 0.18 -0.55 8.29 8.65 1b6fA22 TYR 5 HA 0.06 0.14 0.63 -0.75 4.56 4.64 1b6fA22 TYR 5 HB2 0.05 -0.04 -0.14 -0.04 3.06 2.89 1b6fA22 TYR 5 HB3 0.05 -0.01 0.13 -0.04 2.98 3.11 1b6fA22 TYR 5 HD2 0.14 -0.04 -0.22 -0.04 7.15 6.99 1b6fA22 TYR 5 HE2 0.04 -0.04 -0.01 -0.04 6.85 6.80 1b6fA22 GLU 6 H 0.03 0.12 0.13 -0.55 8.60 8.34 1b6fA22 GLU 6 HA 0.06 0.06 1.05 -0.75 4.29 4.70 1b6fA22 GLU 6 HB2 0.02 0.07 0.10 -0.04 2.09 2.25 1b6fA22 GLU 6 HB3 0.02 -0.04 0.19 -0.04 1.99 2.12 1b6fA22 GLU 6 HG2 0.00 -0.01 0.04 -0.04 2.34 2.33 1b6fA22 GLU 6 HG3 0.01 -0.06 0.20 -0.04 2.34 2.45 1b6fA22 THR 7 H 0.05 0.97 0.51 -0.55 8.28 9.26 1b6fA22 THR 7 HA 0.04 0.15 0.81 -0.75 4.39 4.63 1b6fA22 THR 7 HB 0.04 -0.05 0.14 -0.04 4.32 4.42 1b6fA22 THR 7 HG23 0.07 -0.00 -0.25 -0.04 1.22 0.99 1b6fA22 GLU 8 H 0.03 0.24 0.24 -0.55 8.60 8.56 1b6fA22 GLU 8 HA 0.01 -0.02 0.82 -0.75 4.29 4.35 1b6fA22 GLU 8 HB2 0.01 0.17 0.15 -0.04 2.09 2.38 1b6fA22 GLU 8 HB3 0.02 -0.01 -0.09 -0.04 1.99 1.87 1b6fA22 GLU 8 HG2 0.02 -0.03 0.11 -0.04 2.34 2.39 1b6fA22 GLU 8 HG3 0.01 0.01 -0.07 -0.04 2.34 2.25 1b6fA22 THR 9 H -0.00 0.49 0.38 -0.55 8.28 8.60 1b6fA22 THR 9 HA 0.01 0.19 0.91 -0.75 4.39 4.74 1b6fA22 THR 9 HB -0.00 -0.01 0.02 -0.04 4.32 4.28 1b6fA22 THR 9 HG23 0.01 0.04 0.14 -0.04 1.22 1.38 1b6fA22 THR 10 H 0.00 0.19 0.25 -0.55 8.28 8.18 1b6fA22 THR 10 HA -0.00 0.20 1.18 -0.75 4.39 5.01 1b6fA22 THR 10 HB 0.00 0.05 0.06 -0.04 4.32 4.39 1b6fA22 THR 10 HG23 0.00 0.01 -0.15 -0.04 1.22 1.04 1b6fA22 SER 11 H -0.01 0.72 0.41 -0.55 8.46 9.04 1b6fA22 SER 11 HA 0.01 0.08 0.72 -0.75 4.49 4.54 1b6fA22 SER 11 HB2 -0.01 -0.01 -0.05 -0.04 3.95 3.85 1b6fA22 SER 11 HB3 0.01 0.05 0.08 -0.04 3.93 4.02 1b6fA22 VAL 12 H 0.01 0.18 0.18 -0.55 8.24 8.06 1b6fA22 VAL 12 HA 0.00 0.17 0.53 -0.75 4.13 4.09 1b6fA22 VAL 12 HB 0.01 0.02 0.05 -0.04 2.12 2.15 1b6fA22 VAL 12 HG13 0.00 0.00 -0.00 -0.04 0.97 0.93 1b6fA22 VAL 12 HG23 0.01 0.01 0.01 -0.04 0.95 0.93 1b6fA22 ILE 13 H 0.01 -0.07 -0.24 -0.55 8.25 7.40 1b6fA22 ILE 13 HA 0.00 0.13 0.41 -0.75 4.18 3.97 1b6fA22 ILE 13 HB 0.01 -0.07 -0.00 -0.04 1.89 1.78 1b6fA22 ILE 13 HG12 0.04 0.06 0.04 -0.04 1.49 1.58 1b6fA22 ILE 13 HG13 0.03 0.07 -0.02 -0.04 1.21 1.24 1b6fA22 ILE 13 HG23 0.01 0.05 -0.13 -0.04 0.93 0.82 1b6fA22 ILE 13 HD13 0.02 -0.02 -0.06 -0.04 0.88 0.78 1b6fA22 PRO 14 HA -0.03 0.12 0.34 -0.51 4.44 4.36 1b6fA22 PRO 14 HB2 -0.02 -0.24 0.05 -0.04 2.28 2.03 1b6fA22 PRO 14 HB3 -0.00 0.15 0.12 -0.04 2.02 2.25 1b6fA22 PRO 14 HG2 -0.00 -0.14 0.08 -0.04 2.03 1.92 1b6fA22 PRO 14 HG3 0.00 0.16 0.09 -0.04 2.03 2.23 1b6fA22 PRO 14 HD2 0.00 0.11 0.18 -0.04 3.68 3.93 1b6fA22 PRO 14 HD3 -0.00 0.25 0.19 -0.04 3.65 4.05 1b6fA22 ALA 15 H -0.09 0.20 0.08 -0.55 8.40 8.04 1b6fA22 ALA 15 HA -0.21 0.15 0.30 -0.75 4.34 3.82 1b6fA22 ALA 15 HB3 -0.39 0.04 -0.15 -0.04 1.41 0.87 1b6fA22 ALA 16 H -0.13 0.06 -0.12 -0.55 8.40 7.65 1b6fA22 ALA 16 HA -0.12 0.17 0.49 -0.75 4.34 4.13 1b6fA22 ALA 16 HB3 0.12 0.04 0.07 -0.04 1.41 1.60 1b6fA22 ARG 17 H -0.00 0.06 -0.16 -0.55 8.46 7.81 1b6fA22 ARG 17 HA 0.05 0.07 0.35 -0.75 4.34 4.06 1b6fA22 ARG 17 HB2 0.01 -0.02 0.08 -0.04 1.90 1.94 1b6fA22 ARG 17 HB3 0.01 0.07 0.00 -0.04 1.80 1.83 1b6fA22 ARG 17 HG2 0.01 0.04 -0.11 -0.04 1.67 1.58 1b6fA22 ARG 17 HG3 0.02 -0.03 0.03 -0.04 1.67 1.64 1b6fA22 ARG 17 HD2 -0.02 0.02 -0.02 -0.04 3.22 3.16 1b6fA22 ARG 17 HD3 -0.00 -0.03 0.01 -0.04 3.22 3.16 1b6fA22 LEU 18 H -0.02 0.30 -0.42 -0.55 8.37 7.69 1b6fA22 LEU 18 HA 0.04 0.06 0.27 -0.75 4.35 3.96 1b6fA22 LEU 18 HB2 -0.02 0.21 -0.03 -0.04 1.64 1.76 1b6fA22 LEU 18 HB3 -0.05 0.01 -0.10 -0.04 1.64 1.45 1b6fA22 LEU 18 HG 0.08 -0.01 -0.07 -0.04 1.64 1.59 1b6fA22 LEU 18 HD13 0.00 0.01 -0.17 -0.04 0.93 0.74 1b6fA22 LEU 18 HD23 -0.02 -0.01 -0.22 -0.04 0.89 0.60 1b6fA22 PHE 19 H 0.04 0.27 -0.61 -0.55 8.34 7.48 1b6fA22 PHE 19 HA -0.07 0.03 0.30 -0.75 4.62 4.12 1b6fA22 PHE 19 HB2 -0.30 0.09 0.14 -0.04 3.15 3.05 1b6fA22 PHE 19 HB3 -0.13 0.14 0.29 -0.04 3.06 3.32 1b6fA22 PHE 19 HD2 -0.03 -0.01 0.00 -0.04 7.28 7.20 1b6fA22 PHE 19 HE2 -0.62 -0.03 -0.05 -0.04 7.38 6.64 1b6fA22 PHE 19 HZ -0.12 -0.07 -0.26 -0.04 7.32 6.82 1b6fA22 LYS 20 H 0.21 0.51 0.01 -0.55 8.42 8.60 1b6fA22 LYS 20 HA -0.43 -0.05 0.40 -0.75 4.32 3.49 1b6fA22 LYS 20 HB2 0.04 0.10 0.12 -0.04 1.87 2.09 1b6fA22 LYS 20 HB3 0.03 -0.02 0.05 -0.04 1.79 1.80 1b6fA22 LYS 20 HG2 0.27 -0.05 0.10 -0.04 1.46 1.74 1b6fA22 LYS 20 HG3 0.30 0.29 0.16 -0.04 1.46 2.18 1b6fA22 LYS 20 HD2 0.15 -0.00 0.00 -0.04 1.69 1.80 1b6fA22 LYS 20 HD3 0.37 -0.02 0.02 -0.04 1.68 2.02 1b6fA22 LYS 20 HE2 0.28 0.02 -0.02 -0.04 2.99 3.22 1b6fA22 LYS 20 HE3 0.15 -0.03 -0.10 -0.04 2.99 2.97 1b6fA22 ALA 21 H -0.05 0.49 -0.36 -0.55 8.40 7.93 1b6fA22 ALA 21 HA -0.12 -0.03 0.35 -0.75 4.34 3.78 1b6fA22 ALA 21 HB3 -0.03 0.03 0.03 -0.04 1.41 1.40 1b6fA22 PHE 22 H -0.04 0.55 -0.28 -0.55 8.34 8.01 1b6fA22 PHE 22 HA -0.24 0.06 0.54 -0.75 4.62 4.23 1b6fA22 PHE 22 HB2 -0.11 0.14 0.07 -0.04 3.15 3.22 1b6fA22 PHE 22 HB3 -0.21 -0.02 -0.02 -0.04 3.06 2.77 1b6fA22 PHE 22 HD2 -0.14 0.00 -0.05 -0.04 7.28 7.06 1b6fA22 PHE 22 HE2 0.18 -0.01 -0.13 -0.04 7.38 7.38 1b6fA22 PHE 22 HZ 0.23 -0.02 -0.10 -0.04 7.32 7.39 1b6fA22 ILE 23 H -0.41 0.36 -0.30 -0.55 8.25 7.35 1b6fA22 ILE 23 HA -0.80 0.17 0.87 -0.75 4.18 3.66 1b6fA22 ILE 23 HB -1.18 0.12 -0.03 -0.04 1.89 0.75 1b6fA22 ILE 23 HG12 -0.33 -0.05 -0.14 -0.04 1.49 0.93 1b6fA22 ILE 23 HG13 -0.79 0.05 -0.08 -0.04 1.21 0.35 1b6fA22 ILE 23 HG23 -0.40 -0.02 -0.16 -0.04 0.93 0.32 1b6fA22 ILE 23 HD13 -0.34 -0.06 -0.24 -0.04 0.88 0.19 1b6fA22 LEU 24 H -0.42 0.24 0.26 -0.55 8.37 7.91 1b6fA22 LEU 24 HA -0.15 0.08 0.48 -0.75 4.35 4.01 1b6fA22 LEU 24 HB2 -0.14 0.16 0.26 -0.04 1.64 1.87 1b6fA22 LEU 24 HB3 -0.06 -0.01 0.03 -0.04 1.64 1.55 1b6fA22 LEU 24 HG -0.16 -0.05 0.04 -0.04 1.64 1.44 1b6fA22 LEU 24 HD13 0.10 -0.01 0.05 -0.04 0.93 1.03 1b6fA22 LEU 24 HD23 0.07 0.01 0.01 -0.04 0.89 0.94 1b6fA22 ASP 25 H -0.22 0.54 0.06 -0.55 8.40 8.23 1b6fA22 ASP 25 HA -0.17 0.15 0.73 -0.75 4.63 4.59 1b6fA22 ASP 25 HB2 -0.12 -0.05 0.04 -0.04 2.71 2.54 1b6fA22 ASP 25 HB3 -0.16 0.08 0.14 -0.04 2.70 2.72 1b6fA22 GLY 26 H -0.39 0.17 -0.95 -0.55 8.43 6.71 1b6fA22 GLY 26 HA2 -0.65 0.14 0.47 -0.51 4.01 3.46 1b6fA22 GLY 26 HA3 -0.85 0.27 0.05 -0.51 4.01 2.97 1b6fA22 ASP 27 H -0.49 0.25 -0.14 -0.55 8.40 7.48 1b6fA22 ASP 27 HA -0.42 0.04 0.26 -0.75 4.63 3.76 1b6fA22 ASP 27 HB2 -0.16 -0.01 -0.05 -0.04 2.71 2.46 1b6fA22 ASP 27 HB3 -0.24 0.02 0.02 -0.04 2.70 2.46 1b6fA22 ASN 28 H -0.25 0.00 -1.00 -0.55 8.53 6.73 1b6fA22 ASN 28 HA -0.10 0.10 0.52 -0.75 4.76 4.51 1b6fA22 ASN 28 HB2 -0.12 -0.03 -0.01 -0.04 2.88 2.68 1b6fA22 ASN 28 HB3 -0.15 0.09 0.08 -0.04 2.79 2.77 1b6fA22 ASN 28 HD21 -0.07 -0.02 -0.01 -0.04 7.03 6.89 1b6fA22 ASN 28 HD22 -0.05 -0.01 -0.03 -0.04 7.74 7.60 1b6fA22 LEU 29 H -0.22 0.70 0.11 -0.55 8.37 8.41 1b6fA22 LEU 29 HA -0.17 0.01 0.48 -0.75 4.35 3.92 1b6fA22 LEU 29 HB2 -0.24 0.33 0.25 -0.04 1.64 1.95 1b6fA22 LEU 29 HB3 -0.21 -0.07 -0.02 -0.04 1.64 1.30 1b6fA22 LEU 29 HG -0.24 -0.03 0.03 -0.04 1.64 1.35 1b6fA22 LEU 29 HD13 -0.17 0.01 0.05 -0.04 0.93 0.78 1b6fA22 LEU 29 HD23 -0.45 -0.02 -0.01 -0.04 0.89 0.37 1b6fA22 PHE 30 H -0.05 0.75 -0.17 -0.55 8.34 8.31 1b6fA22 PHE 30 HA -0.24 -0.05 0.29 -0.75 4.62 3.87 1b6fA22 PHE 30 HB2 -0.22 0.13 -0.00 -0.04 3.15 3.02 1b6fA22 PHE 30 HB3 -0.20 -0.03 -0.13 -0.04 3.06 2.66 1b6fA22 PHE 30 HD2 -0.32 -0.03 -0.10 -0.04 7.28 6.79 1b6fA22 PHE 30 HE2 -0.80 -0.03 -0.09 -0.04 7.38 6.42 1b6fA22 PHE 30 HZ -0.07 -0.03 -0.07 -0.04 7.32 7.10 1b6fA22 PRO 31 HA -0.06 0.22 0.21 -0.51 4.44 4.30 1b6fA22 PRO 31 HB2 -0.04 0.03 -0.05 -0.04 2.28 2.18 1b6fA22 PRO 31 HB3 -0.05 -0.07 -0.23 -0.04 2.02 1.63 1b6fA22 PRO 31 HG2 -0.05 0.18 -0.02 -0.04 2.03 2.10 1b6fA22 PRO 31 HG3 -0.05 -0.06 0.06 -0.04 2.03 1.94 1b6fA22 PRO 31 HD2 -0.03 -0.05 -0.87 -0.04 3.68 2.69 1b6fA22 PRO 31 HD3 0.05 0.04 -0.05 -0.04 3.65 3.65 1b6fA22 LYS 32 H -0.06 0.21 -0.96 -0.55 8.42 7.06 1b6fA22 LYS 32 HA -0.03 0.13 0.76 -0.75 4.32 4.42 1b6fA22 LYS 32 HB2 -0.07 0.14 0.05 -0.04 1.87 1.95 1b6fA22 LYS 32 HB3 -0.14 -0.07 0.21 -0.04 1.79 1.74 1b6fA22 LYS 32 HG2 -0.03 -0.03 -0.12 -0.04 1.46 1.25 1b6fA22 LYS 32 HG3 -0.01 -0.00 0.04 -0.04 1.46 1.44 1b6fA22 LYS 32 HD2 -0.03 0.01 -0.04 -0.04 1.69 1.59 1b6fA22 LYS 32 HD3 -0.08 -0.03 -0.05 -0.04 1.68 1.48 1b6fA22 LYS 32 HE2 0.03 -0.03 -0.03 -0.04 2.99 2.91 1b6fA22 LYS 32 HE3 0.10 -0.01 -0.04 -0.04 2.99 3.00 1b6fA22 VAL 33 H -0.14 0.90 0.24 -0.55 8.24 8.69 1b6fA22 VAL 33 HA -0.02 0.04 0.54 -0.75 4.13 3.93 1b6fA22 VAL 33 HB -0.10 -0.03 0.03 -0.04 2.12 1.98 1b6fA22 VAL 33 HG13 -0.57 -0.02 0.02 -0.04 0.97 0.36 1b6fA22 VAL 33 HG23 -0.12 0.00 -0.14 -0.04 0.95 0.65 1b6fA22 ALA 34 H -0.08 0.33 -0.43 -0.55 8.40 7.67 1b6fA22 ALA 34 HA -0.06 0.09 0.72 -0.75 4.34 4.34 1b6fA22 ALA 34 HB3 -0.17 -0.00 0.05 -0.04 1.41 1.25 1b6fA22 PRO 35 HA -0.06 0.31 0.52 -0.51 4.44 4.71 1b6fA22 PRO 35 HB2 -0.02 -0.06 0.09 -0.04 2.28 2.25 1b6fA22 PRO 35 HB3 -0.02 0.23 0.15 -0.04 2.02 2.33 1b6fA22 PRO 35 HG2 -0.01 -0.06 -0.05 -0.04 2.03 1.87 1b6fA22 PRO 35 HG3 -0.01 0.08 0.02 -0.04 2.03 2.07 1b6fA22 PRO 35 HD2 -0.02 0.04 -0.03 -0.04 3.68 3.63 1b6fA22 PRO 35 HD3 -0.02 0.32 -0.40 -0.04 3.65 3.51 1b6fA22 GLN 36 H -0.04 0.00 -0.59 -0.55 8.47 7.30 1b6fA22 GLN 36 HA -0.00 0.16 0.63 -0.75 4.36 4.39 1b6fA22 GLN 36 HB2 -0.01 -0.01 -0.02 -0.04 2.15 2.07 1b6fA22 GLN 36 HB3 -0.01 -0.01 -0.06 -0.04 2.02 1.90 1b6fA22 GLN 36 HG2 0.01 0.05 0.08 -0.04 2.40 2.50 1b6fA22 GLN 36 HG3 0.00 -0.04 -0.01 -0.04 2.39 2.30 1b6fA22 GLN 36 HE21 0.00 0.00 -0.04 -0.04 6.97 6.89 1b6fA22 GLN 36 HE22 0.01 -0.03 -0.06 -0.04 7.69 7.57 1b6fA22 ALA 37 H -0.07 0.14 -0.17 -0.55 8.40 7.75 1b6fA22 ALA 37 HA 0.09 0.16 0.76 -0.75 4.34 4.59 1b6fA22 ALA 37 HB3 -0.07 -0.02 -0.01 -0.04 1.41 1.26 1b6fA22 ILE 38 H -0.17 0.34 0.05 -0.55 8.25 7.92 1b6fA22 ILE 38 HA -0.58 0.21 0.90 -0.75 4.18 3.96 1b6fA22 ILE 38 HB -0.20 0.12 -0.13 -0.04 1.89 1.64 1b6fA22 ILE 38 HG12 -0.11 -0.06 -0.14 -0.04 1.49 1.15 1b6fA22 ILE 38 HG13 -0.59 0.13 -0.24 -0.04 1.21 0.48 1b6fA22 ILE 38 HG23 -0.09 -0.02 -0.34 -0.04 0.93 0.44 1b6fA22 ILE 38 HD13 -0.46 -0.02 -0.18 -0.04 0.88 0.18 1b6fA22 SER 39 H -0.20 0.75 0.27 -0.55 8.46 8.74 1b6fA22 SER 39 HA -0.05 0.20 0.72 -0.75 4.49 4.61 1b6fA22 SER 39 HB2 -0.02 -0.00 -0.40 -0.04 3.95 3.49 1b6fA22 SER 39 HB3 -0.00 -0.08 -0.11 -0.04 3.93 3.70 1b6fA22 SER 40 H -0.06 0.14 0.20 -0.55 8.46 8.19 1b6fA22 SER 40 HA -0.04 0.13 0.52 -0.75 4.49 4.35 1b6fA22 SER 40 HB2 -0.01 -0.10 -0.29 -0.04 3.95 3.51 1b6fA22 SER 40 HB3 -0.02 -0.01 -0.11 -0.04 3.93 3.75 1b6fA22 VAL 41 H -0.04 0.23 0.12 -0.55 8.24 8.01 1b6fA22 VAL 41 HA -0.02 0.15 0.81 -0.75 4.13 4.32 1b6fA22 VAL 41 HB -0.06 0.04 0.12 -0.04 2.12 2.18 1b6fA22 VAL 41 HG13 -0.05 -0.03 -0.21 -0.04 0.97 0.64 1b6fA22 VAL 41 HG23 -0.05 0.01 -0.09 -0.04 0.95 0.79 1b6fA22 GLU 42 H -0.01 0.52 -0.03 -0.55 8.60 8.52 1b6fA22 GLU 42 HA -0.03 0.20 0.88 -0.75 4.29 4.59 1b6fA22 GLU 42 HB2 -0.03 0.19 0.23 -0.04 2.09 2.44 1b6fA22 GLU 42 HB3 -0.03 -0.03 0.12 -0.04 1.99 2.02 1b6fA22 GLU 42 HG2 -0.03 0.01 -0.02 -0.04 2.34 2.26 1b6fA22 GLU 42 HG3 -0.03 0.04 -0.26 -0.04 2.34 2.05 1b6fA22 ASN 43 H -0.03 0.22 -0.04 -0.55 8.53 8.14 1b6fA22 ASN 43 HA -0.01 -0.02 0.57 -0.75 4.76 4.55 1b6fA22 ASN 43 HB2 -0.03 -0.03 0.10 -0.04 2.88 2.88 1b6fA22 ASN 43 HB3 -0.02 0.01 0.09 -0.04 2.79 2.83 1b6fA22 ASN 43 HD21 -0.02 -0.05 -0.06 -0.04 7.03 6.86 1b6fA22 ASN 43 HD22 -0.01 -0.16 -0.15 -0.04 7.74 7.39 1b6fA22 ILE 44 H 0.00 0.47 0.60 -0.55 8.25 8.77 1b6fA22 ILE 44 HA -0.01 0.08 0.65 -0.75 4.18 4.15 1b6fA22 ILE 44 HB 0.01 -0.05 0.05 -0.04 1.89 1.86 1b6fA22 ILE 44 HG12 0.00 -0.09 0.08 -0.04 1.49 1.44 1b6fA22 ILE 44 HG13 0.01 -0.03 -0.04 -0.04 1.21 1.10 1b6fA22 ILE 44 HG23 -0.00 -0.02 0.02 -0.04 0.93 0.89 1b6fA22 ILE 44 HD13 -0.01 -0.01 -0.05 -0.04 0.88 0.77 1b6fA22 GLU 45 H 0.00 0.60 0.40 -0.55 8.60 9.06 1b6fA22 GLU 45 HA 0.00 0.16 0.68 -0.75 4.29 4.38 1b6fA22 GLU 45 HB2 0.00 0.12 -0.12 -0.04 2.09 2.05 1b6fA22 GLU 45 HB3 0.01 -0.04 0.05 -0.04 1.99 1.96 1b6fA22 GLU 45 HG2 0.01 0.01 0.00 -0.04 2.34 2.33 1b6fA22 GLU 45 HG3 0.01 -0.06 0.18 -0.04 2.34 2.43 1b6fA22 GLY 46 H 0.01 0.13 0.13 -0.55 8.43 8.15 1b6fA22 GLY 46 HA2 0.01 0.05 0.37 -0.51 4.01 3.93 1b6fA22 GLY 46 HA3 0.02 -0.01 0.41 -0.51 4.01 3.91 1b6fA22 ASN 47 H 0.02 0.10 0.09 -0.55 8.53 8.19 1b6fA22 ASN 47 HA 0.00 0.28 0.73 -0.75 4.76 5.01 1b6fA22 ASN 47 HB2 0.02 -0.06 0.11 -0.04 2.88 2.90 1b6fA22 ASN 47 HB3 0.01 0.04 0.18 -0.04 2.79 2.99 1b6fA22 ASN 47 HD21 0.01 -0.02 0.01 -0.04 7.03 6.99 1b6fA22 ASN 47 HD22 0.00 0.02 -0.01 -0.04 7.74 7.71 1b6fA22 GLY 48 H 0.02 0.11 -0.36 -0.55 8.43 7.66 1b6fA22 GLY 48 HA2 0.03 0.03 0.25 -0.51 4.01 3.82 1b6fA22 GLY 48 HA3 0.01 0.23 0.71 -0.51 4.01 4.45 1b6fA22 GLY 49 H 0.04 -0.18 -0.27 -0.55 8.43 7.48 1b6fA22 GLY 49 HA2 0.09 0.14 0.43 -0.51 4.01 4.17 1b6fA22 GLY 49 HA3 0.06 0.02 0.29 -0.51 4.01 3.87 1b6fA22 PRO 50 HA 0.04 0.02 0.10 -0.51 4.44 4.09 1b6fA22 PRO 50 HB2 0.03 0.18 0.09 -0.04 2.28 2.53 1b6fA22 PRO 50 HB3 0.04 -0.25 0.18 -0.04 2.02 1.95 1b6fA22 PRO 50 HG2 0.03 0.05 0.18 -0.04 2.03 2.25 1b6fA22 PRO 50 HG3 0.05 0.04 0.17 -0.04 2.03 2.25 1b6fA22 PRO 50 HD2 0.05 0.07 0.20 -0.04 3.68 3.95 1b6fA22 PRO 50 HD3 0.08 0.14 0.22 -0.04 3.65 4.05 1b6fA22 GLY 51 H 0.02 0.19 -0.09 -0.55 8.43 8.00 1b6fA22 GLY 51 HA2 0.01 0.16 0.41 -0.51 4.01 4.09 1b6fA22 GLY 51 HA3 0.02 0.09 0.74 -0.51 4.01 4.34 1b6fA22 THR 52 H 0.03 0.25 -0.28 -0.55 8.28 7.73 1b6fA22 THR 52 HA 0.02 -0.01 0.27 -0.75 4.39 3.91 1b6fA22 THR 52 HB 0.04 0.27 -0.02 -0.04 4.32 4.57 1b6fA22 THR 52 HG23 0.02 0.15 -0.14 -0.04 1.22 1.21 1b6fA22 ILE 53 H 0.01 0.44 0.10 -0.55 8.25 8.25 1b6fA22 ILE 53 HA 0.03 0.29 1.01 -0.75 4.18 4.75 1b6fA22 ILE 53 HB 0.01 -0.16 0.16 -0.04 1.89 1.87 1b6fA22 ILE 53 HG12 0.02 0.11 -0.26 -0.04 1.49 1.32 1b6fA22 ILE 53 HG13 0.02 -0.07 -0.13 -0.04 1.21 0.99 1b6fA22 ILE 53 HG23 0.02 0.02 -0.01 -0.04 0.93 0.92 1b6fA22 ILE 53 HD13 0.01 -0.01 -0.02 -0.04 0.88 0.83 1b6fA22 LYS 54 H 0.03 0.60 0.13 -0.55 8.42 8.63 1b6fA22 LYS 54 HA 0.00 -0.02 0.92 -0.75 4.32 4.47 1b6fA22 LYS 54 HB2 -0.00 0.02 -0.17 -0.04 1.87 1.68 1b6fA22 LYS 54 HB3 -0.01 -0.04 -0.27 -0.04 1.79 1.42 1b6fA22 LYS 54 HG2 -0.01 0.02 -0.22 -0.04 1.46 1.21 1b6fA22 LYS 54 HG3 0.00 0.08 -0.91 -0.04 1.46 0.59 1b6fA22 LYS 54 HD2 0.03 0.01 -0.37 -0.04 1.69 1.31 1b6fA22 LYS 54 HD3 0.02 0.20 0.06 -0.04 1.68 1.92 1b6fA22 LYS 54 HE2 -0.02 -0.03 -0.13 -0.04 2.99 2.77 1b6fA22 LYS 54 HE3 0.03 -0.02 -0.15 -0.04 2.99 2.81 1b6fA22 LYS 55 H 0.00 0.84 0.21 -0.55 8.42 8.92 1b6fA22 LYS 55 HA 0.05 0.27 0.82 -0.75 4.32 4.71 1b6fA22 LYS 55 HB2 -0.01 -0.01 0.14 -0.04 1.87 1.95 1b6fA22 LYS 55 HB3 -0.02 -0.05 0.30 -0.04 1.79 1.98 1b6fA22 LYS 55 HG2 -0.08 -0.04 -0.07 -0.04 1.46 1.23 1b6fA22 LYS 55 HG3 0.04 0.12 -0.09 -0.04 1.46 1.49 1b6fA22 LYS 55 HD2 -0.11 -0.01 -0.11 -0.04 1.69 1.42 1b6fA22 LYS 55 HD3 -0.04 -0.01 -0.03 -0.04 1.68 1.56 1b6fA22 LYS 55 HE2 -0.13 0.00 -0.01 -0.04 2.99 2.82 1b6fA22 LYS 55 HE3 -0.33 -0.01 -0.04 -0.04 2.99 2.57 1b6fA22 ILE 56 H 0.09 0.48 0.47 -0.55 8.25 8.74 1b6fA22 ILE 56 HA 0.01 0.12 0.77 -0.75 4.18 4.32 1b6fA22 ILE 56 HB 0.13 -0.05 0.20 -0.04 1.89 2.12 1b6fA22 ILE 56 HG12 -0.00 -0.04 -0.08 -0.04 1.49 1.33 1b6fA22 ILE 56 HG13 0.04 0.13 -0.07 -0.04 1.21 1.27 1b6fA22 ILE 56 HG23 -0.08 0.02 -0.09 -0.04 0.93 0.74 1b6fA22 ILE 56 HD13 0.05 0.00 -0.05 -0.04 0.88 0.84 1b6fA22 SER 57 H -0.01 0.47 0.39 -0.55 8.46 8.76 1b6fA22 SER 57 HA 0.28 0.03 1.00 -0.75 4.49 5.04 1b6fA22 SER 57 HB2 0.06 -0.06 0.02 -0.04 3.95 3.92 1b6fA22 SER 57 HB3 0.18 0.00 0.09 -0.04 3.93 4.17 1b6fA22 PHE 58 H 0.32 0.10 0.09 -0.55 8.34 8.29 1b6fA22 PHE 58 HA 0.03 0.23 0.86 -0.75 4.62 4.98 1b6fA22 PHE 58 HB2 0.03 -0.12 -0.04 -0.04 3.15 2.98 1b6fA22 PHE 58 HB3 0.02 0.20 -0.07 -0.04 3.06 3.17 1b6fA22 PHE 58 HD2 0.03 0.02 -0.06 -0.04 7.28 7.23 1b6fA22 PHE 58 HE2 0.02 -0.10 -0.04 -0.04 7.38 7.22 1b6fA22 PHE 58 HZ 0.03 -0.10 -0.07 -0.04 7.32 7.13 1b6fA22 PRO 59 HA 0.06 -0.05 0.41 -0.51 4.44 4.35 1b6fA22 PRO 59 HB2 0.04 -0.03 -0.06 -0.04 2.28 2.19 1b6fA22 PRO 59 HB3 0.02 0.03 -0.03 -0.04 2.02 2.00 1b6fA22 PRO 59 HG2 0.08 0.16 -0.02 -0.04 2.03 2.21 1b6fA22 PRO 59 HG3 -0.00 0.06 -0.54 -0.04 2.03 1.50 1b6fA22 PRO 59 HD2 0.19 0.24 0.01 -0.04 3.68 4.07 1b6fA22 PRO 59 HD3 -0.09 -0.02 -0.37 -0.04 3.65 3.13 1b6fA22 GLU 60 H 0.05 0.02 0.11 -0.55 8.60 8.24 1b6fA22 GLU 60 HA 0.04 -0.08 0.34 -0.75 4.29 3.83 1b6fA22 GLU 60 HB2 0.04 -0.07 -0.29 -0.04 2.09 1.73 1b6fA22 GLU 60 HB3 0.05 0.28 0.05 -0.04 1.99 2.32 1b6fA22 GLU 60 HG2 0.03 -0.22 0.14 -0.04 2.34 2.25 1b6fA22 GLU 60 HG3 0.02 -0.02 0.01 -0.04 2.34 2.31 1b6fA22 GLY 61 H 0.05 -0.04 0.07 -0.55 8.43 7.95 1b6fA22 GLY 61 HA2 0.04 -0.12 0.33 -0.51 4.01 3.75 1b6fA22 GLY 61 HA3 0.03 0.27 0.85 -0.51 4.01 4.65 1b6fA22 PHE 62 H 0.19 -0.03 0.13 -0.55 8.34 8.07 1b6fA22 PHE 62 HA -0.11 -0.04 0.34 -0.75 4.62 4.04 1b6fA22 PHE 62 HB2 -0.08 -0.07 -0.34 -0.04 3.15 2.61 1b6fA22 PHE 62 HB3 -0.17 0.10 0.07 -0.04 3.06 3.02 1b6fA22 PHE 62 HD2 -0.09 -0.02 0.09 -0.04 7.28 7.21 1b6fA22 PHE 62 HE2 -0.04 -0.01 0.04 -0.04 7.38 7.33 1b6fA22 PHE 62 HZ -0.04 -0.02 0.03 -0.04 7.32 7.25 1b6fA22 PRO 63 HA -0.22 0.11 0.54 -0.51 4.44 4.36 1b6fA22 PRO 63 HB2 -0.85 0.03 0.01 -0.04 2.28 1.43 1b6fA22 PRO 63 HB3 -0.47 0.00 0.08 -0.04 2.02 1.59 1b6fA22 PRO 63 HG2 -2.17 0.03 0.14 -0.04 2.03 -0.02 1b6fA22 PRO 63 HG3 -0.95 0.03 0.10 -0.04 2.03 1.17 1b6fA22 PRO 63 HD2 -0.40 0.13 0.26 -0.04 3.68 3.62 1b6fA22 PRO 63 HD3 -1.56 0.06 0.22 -0.04 3.65 2.34 1b6fA22 PHE 64 H -0.65 0.06 0.09 -0.55 8.34 7.29 1b6fA22 PHE 64 HA -0.39 0.05 0.68 -0.75 4.62 4.20 1b6fA22 PHE 64 HB2 -0.02 0.01 0.07 -0.04 3.15 3.17 1b6fA22 PHE 64 HB3 -0.14 -0.00 0.06 -0.04 3.06 2.94 1b6fA22 PHE 64 HD2 0.07 0.05 -0.08 -0.04 7.28 7.28 1b6fA22 PHE 64 HE2 0.04 0.00 -0.02 -0.04 7.38 7.37 1b6fA22 PHE 64 HZ -0.00 -0.01 0.00 -0.04 7.32 7.27 1b6fA22 LYS 65 H -0.92 -0.01 0.22 -0.55 8.42 7.17 1b6fA22 LYS 65 HA -0.09 0.02 0.52 -0.75 4.32 4.02 1b6fA22 LYS 65 HB2 -0.01 0.41 -0.26 -0.04 1.87 1.97 1b6fA22 LYS 65 HB3 0.01 -0.06 -0.10 -0.04 1.79 1.59 1b6fA22 LYS 65 HG2 0.16 0.14 -0.08 -0.04 1.46 1.64 1b6fA22 LYS 65 HG3 0.04 -0.12 -0.09 -0.04 1.46 1.25 1b6fA22 LYS 65 HD2 -0.09 -0.10 0.11 -0.04 1.69 1.56 1b6fA22 LYS 65 HD3 -0.02 0.07 0.09 -0.04 1.68 1.78 1b6fA22 LYS 65 HE2 -0.10 0.01 0.00 -0.04 2.99 2.86 1b6fA22 LYS 65 HE3 -0.26 0.00 -0.02 -0.04 2.99 2.68 1b6fA22 TYR 66 H -0.53 0.05 0.25 -0.55 8.29 7.51 1b6fA22 TYR 66 HA 0.25 0.10 0.63 -0.75 4.56 4.77 1b6fA22 TYR 66 HB2 0.09 0.08 0.07 -0.04 3.06 3.26 1b6fA22 TYR 66 HB3 0.11 -0.08 0.25 -0.04 2.98 3.22 1b6fA22 TYR 66 HD2 0.09 0.07 -0.17 -0.04 7.15 7.10 1b6fA22 TYR 66 HE2 0.10 0.08 -0.01 -0.04 6.85 6.98 1b6fA22 VAL 67 H 0.30 0.73 0.44 -0.55 8.24 9.16 1b6fA22 VAL 67 HA 0.22 0.15 0.80 -0.75 4.13 4.55 1b6fA22 VAL 67 HB 0.14 -0.16 0.05 -0.04 2.12 2.11 1b6fA22 VAL 67 HG13 0.11 0.02 0.02 -0.04 0.97 1.08 1b6fA22 VAL 67 HG23 0.26 -0.00 0.00 -0.04 0.95 1.17 1b6fA22 LYS 68 H 0.11 0.71 0.23 -0.55 8.42 8.91 1b6fA22 LYS 68 HA 0.07 0.24 0.82 -0.75 4.32 4.70 1b6fA22 LYS 68 HB2 0.07 0.12 0.14 -0.04 1.87 2.15 1b6fA22 LYS 68 HB3 0.05 -0.17 0.23 -0.04 1.79 1.86 1b6fA22 LYS 68 HG2 0.03 -0.04 0.02 -0.04 1.46 1.43 1b6fA22 LYS 68 HG3 0.03 0.01 -0.14 -0.04 1.46 1.32 1b6fA22 LYS 68 HD2 0.01 0.00 -0.04 -0.04 1.69 1.62 1b6fA22 LYS 68 HD3 0.03 0.03 -0.08 -0.04 1.68 1.62 1b6fA22 LYS 68 HE2 0.02 0.02 -0.02 -0.04 2.99 2.97 1b6fA22 LYS 68 HE3 0.02 -0.03 -0.00 -0.04 2.99 2.93 1b6fA22 ASP 69 H 0.11 0.09 -0.28 -0.55 8.40 7.78 1b6fA22 ASP 69 HA 0.09 -0.17 0.64 -0.75 4.63 4.44 1b6fA22 ASP 69 HB2 0.15 -0.07 0.08 -0.04 2.71 2.83 1b6fA22 ASP 69 HB3 0.11 -0.01 0.07 -0.04 2.70 2.83 1b6fA22 ARG 70 H 0.06 0.25 0.33 -0.55 8.46 8.55 1b6fA22 ARG 70 HA 0.04 0.24 1.05 -0.75 4.34 4.93 1b6fA22 ARG 70 HB2 0.03 -0.02 0.08 -0.04 1.90 1.94 1b6fA22 ARG 70 HB3 0.02 -0.12 0.08 -0.04 1.80 1.74 1b6fA22 ARG 70 HG2 0.02 0.10 -0.12 -0.04 1.67 1.63 1b6fA22 ARG 70 HG3 0.02 0.17 -0.27 -0.04 1.67 1.55 1b6fA22 ARG 70 HD2 0.01 0.06 0.00 -0.04 3.22 3.25 1b6fA22 ARG 70 HD3 0.01 -0.08 -0.02 -0.04 3.22 3.09 1b6fA22 VAL 71 H 0.04 0.82 0.24 -0.55 8.24 8.79 1b6fA22 VAL 71 HA 0.05 0.04 0.73 -0.75 4.13 4.20 1b6fA22 VAL 71 HB 0.03 -0.38 0.27 -0.04 2.12 2.00 1b6fA22 VAL 71 HG13 -0.00 0.01 -0.10 -0.04 0.97 0.85 1b6fA22 VAL 71 HG23 0.05 0.05 -0.03 -0.04 0.95 0.99 1b6fA22 ASP 72 H -0.05 1.03 0.56 -0.55 8.40 9.39 1b6fA22 ASP 72 HA -0.02 0.13 0.69 -0.75 4.63 4.68 1b6fA22 ASP 72 HB2 -0.09 -0.10 -0.07 -0.04 2.71 2.40 1b6fA22 ASP 72 HB3 -0.05 0.01 -0.04 -0.04 2.70 2.58 1b6fA22 GLU 73 H -0.04 0.21 0.27 -0.55 8.60 8.49 1b6fA22 GLU 73 HA 0.03 0.15 0.87 -0.75 4.29 4.58 1b6fA22 GLU 73 HB2 0.00 0.02 -0.21 -0.04 2.09 1.86 1b6fA22 GLU 73 HB3 0.02 -0.04 0.02 -0.04 1.99 1.94 1b6fA22 GLU 73 HG2 0.04 -0.02 -0.14 -0.04 2.34 2.17 1b6fA22 GLU 73 HG3 0.03 0.01 0.08 -0.04 2.34 2.42 1b6fA22 VAL 74 H 0.08 0.18 0.15 -0.55 8.24 8.11 1b6fA22 VAL 74 HA 0.22 0.41 1.17 -0.75 4.13 5.17 1b6fA22 VAL 74 HB 0.13 -0.10 0.08 -0.04 2.12 2.19 1b6fA22 VAL 74 HG13 0.22 -0.01 -0.17 -0.04 0.97 0.97 1b6fA22 VAL 74 HG23 0.24 0.07 -0.16 -0.04 0.95 1.06 1b6fA22 ASP 75 H 0.26 0.93 0.36 -0.55 8.40 9.41 1b6fA22 ASP 75 HA 0.11 0.17 1.00 -0.75 4.63 5.15 1b6fA22 ASP 75 HB2 0.08 0.14 -0.01 -0.04 2.71 2.88 1b6fA22 ASP 75 HB3 -0.01 -0.20 -0.05 -0.04 2.70 2.39 1b6fA22 HIS 76 H 0.17 0.21 0.17 -0.55 8.41 8.42 1b6fA22 HIS 76 HA 0.03 0.16 0.58 -0.75 4.63 4.65 1b6fA22 HIS 76 HB2 0.13 0.02 0.11 -0.04 3.26 3.48 1b6fA22 HIS 76 HB3 0.02 0.03 0.01 -0.04 3.20 3.22 1b6fA22 HIS 76 HD2 0.20 0.03 -0.03 -0.04 6.97 7.12 1b6fA22 HIS 76 HE1 0.22 -0.00 0.03 -0.04 7.75 7.95 1b6fA22 THR 77 H -0.09 -0.04 -0.00 -0.55 8.28 7.59 1b6fA22 THR 77 HA -0.36 0.25 0.86 -0.75 4.39 4.39 1b6fA22 THR 77 HB -0.11 -0.07 0.13 -0.04 4.32 4.23 1b6fA22 THR 77 HG23 -0.19 0.02 -0.08 -0.04 1.22 0.92 1b6fA22 ASN 78 H -0.21 -0.08 -0.02 -0.55 8.53 7.67 1b6fA22 ASN 78 HA -0.32 0.19 0.50 -0.75 4.76 4.38 1b6fA22 ASN 78 HB2 -0.10 -0.11 0.09 -0.04 2.88 2.72 1b6fA22 ASN 78 HB3 -0.05 0.04 -0.02 -0.04 2.79 2.72 1b6fA22 ASN 78 HD21 -0.16 -0.04 -0.13 -0.04 7.03 6.67 1b6fA22 ASN 78 HD22 -0.08 0.02 -0.02 -0.04 7.74 7.62 1b6fA22 PHE 79 H -0.63 -0.01 -0.99 -0.55 8.34 6.15 1b6fA22 PHE 79 HA -0.57 0.03 0.25 -0.75 4.62 3.57 1b6fA22 PHE 79 HB2 -0.07 0.22 -0.09 -0.04 3.15 3.17 1b6fA22 PHE 79 HB3 -0.02 -0.22 0.28 -0.04 3.06 3.06 1b6fA22 PHE 79 HD2 -0.56 0.07 0.02 -0.04 7.28 6.76 1b6fA22 PHE 79 HE2 -0.17 -0.04 0.02 -0.04 7.38 7.14 1b6fA22 PHE 79 HZ -0.07 -0.08 -0.02 -0.04 7.32 7.11 1b6fA22 LYS 80 H 0.16 0.20 -0.04 -0.55 8.42 8.20 1b6fA22 LYS 80 HA 0.18 0.34 1.09 -0.75 4.32 5.17 1b6fA22 LYS 80 HB2 0.07 -0.15 -0.14 -0.04 1.87 1.61 1b6fA22 LYS 80 HB3 0.10 -0.06 -0.07 -0.04 1.79 1.72 1b6fA22 LYS 80 HG2 0.06 -0.04 -0.04 -0.04 1.46 1.40 1b6fA22 LYS 80 HG3 0.08 0.22 -0.03 -0.04 1.46 1.68 1b6fA22 LYS 80 HD2 0.02 0.01 -0.05 -0.04 1.69 1.64 1b6fA22 LYS 80 HD3 0.01 -0.01 -0.08 -0.04 1.68 1.56 1b6fA22 LYS 80 HE2 0.01 -0.03 -0.07 -0.04 2.99 2.86 1b6fA22 LYS 80 HE3 0.04 -0.05 -0.12 -0.04 2.99 2.81 1b6fA22 TYR 81 H 0.28 0.78 0.28 -0.55 8.29 9.08 1b6fA22 TYR 81 HA 0.16 0.20 1.09 -0.75 4.56 5.26 1b6fA22 TYR 81 HB2 0.16 -0.03 -0.09 -0.04 3.06 3.06 1b6fA22 TYR 81 HB3 0.18 0.01 0.15 -0.04 2.98 3.28 1b6fA22 TYR 81 HD2 0.20 -0.05 0.03 -0.04 7.15 7.29 1b6fA22 TYR 81 HE2 -0.11 0.02 -0.06 -0.04 6.85 6.66 1b6fA22 ASN 82 H -0.08 0.73 0.36 -0.55 8.53 8.99 1b6fA22 ASN 82 HA -0.29 0.22 1.15 -0.75 4.76 5.09 1b6fA22 ASN 82 HB2 -0.08 -0.30 0.26 -0.04 2.88 2.72 1b6fA22 ASN 82 HB3 -0.15 0.16 0.14 -0.04 2.79 2.90 1b6fA22 ASN 82 HD21 -0.02 -0.01 -0.03 -0.04 7.03 6.93 1b6fA22 ASN 82 HD22 0.01 0.03 -0.08 -0.04 7.74 7.66 1b6fA22 TYR 83 H -0.89 0.68 0.37 -0.55 8.29 7.90 1b6fA22 TYR 83 HA -0.13 -0.15 1.09 -0.75 4.56 4.61 1b6fA22 TYR 83 HB2 -0.06 0.14 -0.16 -0.04 3.06 2.95 1b6fA22 TYR 83 HB3 -0.29 -0.01 -0.17 -0.04 2.98 2.47 1b6fA22 TYR 83 HD2 -0.49 0.01 -0.29 -0.04 7.15 6.33 1b6fA22 TYR 83 HE2 0.20 0.03 -0.08 -0.04 6.85 6.95 1b6fA22 SER 84 H 0.03 0.71 0.33 -0.55 8.46 8.98 1b6fA22 SER 84 HA -0.07 0.13 1.11 -0.75 4.49 4.91 1b6fA22 SER 84 HB2 -0.02 0.00 0.02 -0.04 3.95 3.91 1b6fA22 SER 84 HB3 -0.06 0.03 0.07 -0.04 3.93 3.93 1b6fA22 VAL 85 H -0.01 0.63 0.42 -0.55 8.24 8.73 1b6fA22 VAL 85 HA 0.08 0.02 0.90 -0.75 4.13 4.37 1b6fA22 VAL 85 HB 0.03 -0.12 0.34 -0.04 2.12 2.33 1b6fA22 VAL 85 HG13 0.08 -0.00 -0.14 -0.04 0.97 0.87 1b6fA22 VAL 85 HG23 0.10 0.00 -0.12 -0.04 0.95 0.90 1b6fA22 ILE 86 H 0.06 0.08 -0.10 -0.55 8.25 7.73 1b6fA22 ILE 86 HA 0.03 0.23 0.88 -0.75 4.18 4.57 1b6fA22 ILE 86 HB 0.02 0.08 -0.00 -0.04 1.89 1.95 1b6fA22 ILE 86 HG12 0.03 -0.03 -0.06 -0.04 1.49 1.40 1b6fA22 ILE 86 HG13 0.05 -0.11 -0.01 -0.04 1.21 1.10 1b6fA22 ILE 86 HG23 0.00 0.02 -0.17 -0.04 0.93 0.75 1b6fA22 ILE 86 HD13 0.03 0.02 0.03 -0.04 0.88 0.91 1b6fA22 GLU 87 H 0.05 0.15 0.02 -0.55 8.60 8.26 1b6fA22 GLU 87 HA 0.05 0.23 0.49 -0.75 4.29 4.29 1b6fA22 GLU 87 HB2 0.05 -0.03 0.20 -0.04 2.09 2.27 1b6fA22 GLU 87 HB3 0.06 0.02 0.08 -0.04 1.99 2.11 1b6fA22 GLU 87 HG2 0.03 0.06 0.00 -0.04 2.34 2.39 1b6fA22 GLU 87 HG3 0.03 0.05 -0.06 -0.04 2.34 2.32 1b6fA22 GLY 88 H 0.05 0.37 0.03 -0.55 8.43 8.34 1b6fA22 GLY 88 HA2 0.12 0.17 0.99 -0.51 4.01 4.78 1b6fA22 GLY 88 HA3 0.07 -0.02 0.24 -0.51 4.01 3.78 1b6fA22 GLY 89 H 0.01 0.43 0.12 -0.55 8.43 8.45 1b6fA22 GLY 89 HA2 -0.04 -0.01 0.32 -0.51 4.01 3.78 1b6fA22 GLY 89 HA3 -0.06 -0.04 0.26 -0.51 4.01 3.66 1b6fA22 PRO 90 HA -0.01 0.04 0.41 -0.51 4.44 4.36 1b6fA22 PRO 90 HB2 -0.02 0.00 -0.07 -0.04 2.28 2.15 1b6fA22 PRO 90 HB3 -0.02 0.00 0.04 -0.04 2.02 2.00 1b6fA22 PRO 90 HG2 0.01 -0.01 -0.01 -0.04 2.03 1.98 1b6fA22 PRO 90 HG3 -0.02 0.07 0.01 -0.04 2.03 2.05 1b6fA22 PRO 90 HD2 0.00 -0.03 -0.10 -0.04 3.68 3.51 1b6fA22 PRO 90 HD3 -0.02 0.15 0.03 -0.04 3.65 3.78 1b6fA22 ILE 91 H 0.02 -0.04 -0.29 -0.55 8.25 7.39 1b6fA22 ILE 91 HA 0.03 0.00 0.44 -0.75 4.18 3.89 1b6fA22 ILE 91 HB 0.05 -0.15 0.02 -0.04 1.89 1.77 1b6fA22 ILE 91 HG12 0.07 0.19 -0.07 -0.04 1.49 1.64 1b6fA22 ILE 91 HG13 0.05 -0.15 -0.05 -0.04 1.21 1.01 1b6fA22 ILE 91 HG23 0.05 0.00 -0.11 -0.04 0.93 0.83 1b6fA22 ILE 91 HD13 0.07 -0.03 -0.13 -0.04 0.88 0.76 1b6fA22 GLY 92 H 0.03 -0.09 0.09 -0.55 8.43 7.92 1b6fA22 GLY 92 HA2 0.01 0.21 0.72 -0.51 4.01 4.45 1b6fA22 GLY 92 HA3 0.01 -0.01 0.28 -0.51 4.01 3.79 1b6fA22 ASP 93 H 0.04 -0.05 0.16 -0.55 8.40 7.99 1b6fA22 ASP 93 HA 0.02 0.27 0.90 -0.75 4.63 5.07 1b6fA22 ASP 93 HB2 0.04 -0.11 0.23 -0.04 2.71 2.83 1b6fA22 ASP 93 HB3 0.03 0.04 0.11 -0.04 2.70 2.84 1b6fA22 THR 94 H 0.04 -0.01 0.20 -0.55 8.28 7.97 1b6fA22 THR 94 HA 0.03 0.27 0.73 -0.75 4.39 4.66 1b6fA22 THR 94 HB 0.02 0.10 -0.15 -0.04 4.32 4.24 1b6fA22 THR 94 HG23 0.03 -0.01 -0.06 -0.04 1.22 1.14 1b6fA22 LEU 95 H 0.07 -0.14 0.16 -0.55 8.37 7.92 1b6fA22 LEU 95 HA 0.11 0.13 0.61 -0.75 4.35 4.44 1b6fA22 LEU 95 HB2 0.23 -0.01 0.09 -0.04 1.64 1.90 1b6fA22 LEU 95 HB3 0.11 -0.02 0.11 -0.04 1.64 1.80 1b6fA22 LEU 95 HG 0.08 -0.07 0.16 -0.04 1.64 1.77 1b6fA22 LEU 95 HD13 0.10 0.06 -0.12 -0.04 0.93 0.93 1b6fA22 LEU 95 HD23 0.09 -0.01 0.11 -0.04 0.89 1.03 1b6fA22 GLU 96 H 0.16 0.01 0.31 -0.55 8.60 8.53 1b6fA22 GLU 96 HA 0.17 -0.02 0.33 -0.75 4.29 4.03 1b6fA22 GLU 96 HB2 0.08 -0.14 -0.16 -0.04 2.09 1.84 1b6fA22 GLU 96 HB3 0.08 0.21 -0.09 -0.04 1.99 2.15 1b6fA22 GLU 96 HG2 0.16 0.04 0.12 -0.04 2.34 2.61 1b6fA22 GLU 96 HG3 0.00 -0.07 -0.03 -0.04 2.34 2.20 1b6fA22 LYS 97 H 0.19 0.17 -0.19 -0.55 8.42 8.03 1b6fA22 LYS 97 HA 0.08 0.15 0.42 -0.75 4.32 4.22 1b6fA22 LYS 97 HB2 0.05 0.15 -0.04 -0.04 1.87 1.99 1b6fA22 LYS 97 HB3 -0.12 -0.12 -0.03 -0.04 1.79 1.49 1b6fA22 LYS 97 HG2 -0.09 -0.07 0.10 -0.04 1.46 1.36 1b6fA22 LYS 97 HG3 -0.00 0.14 0.13 -0.04 1.46 1.69 1b6fA22 LYS 97 HD2 -0.02 0.01 0.07 -0.04 1.69 1.71 1b6fA22 LYS 97 HD3 -0.09 -0.02 0.03 -0.04 1.68 1.56 1b6fA22 LYS 97 HE2 -0.18 -0.06 -0.06 -0.04 2.99 2.65 1b6fA22 LYS 97 HE3 -0.06 0.02 -0.04 -0.04 2.99 2.87 1b6fA22 ILE 98 H 0.01 0.28 0.27 -0.55 8.25 8.26 1b6fA22 ILE 98 HA 0.05 0.33 1.05 -0.75 4.18 4.87 1b6fA22 ILE 98 HB -0.02 -0.07 0.14 -0.04 1.89 1.90 1b6fA22 ILE 98 HG12 -0.88 -0.03 -0.07 -0.04 1.49 0.47 1b6fA22 ILE 98 HG13 0.14 0.15 -0.66 -0.04 1.21 0.81 1b6fA22 ILE 98 HG23 -0.21 -0.00 -0.10 -0.04 0.93 0.58 1b6fA22 ILE 98 HD13 0.17 0.05 -0.07 -0.04 0.88 0.98 1b6fA22 SER 99 H 0.03 0.44 0.21 -0.55 8.46 8.60 1b6fA22 SER 99 HA -0.12 0.13 1.02 -0.75 4.49 4.78 1b6fA22 SER 99 HB2 0.07 -0.02 0.14 -0.04 3.95 4.09 1b6fA22 SER 99 HB3 -0.06 0.03 -0.02 -0.04 3.93 3.84 1b6fA22 ASN 100 H -0.34 0.62 0.33 -0.55 8.53 8.60 1b6fA22 ASN 100 HA -0.20 0.15 0.92 -0.75 4.76 4.88 1b6fA22 ASN 100 HB2 -1.17 0.18 0.23 -0.04 2.88 2.08 1b6fA22 ASN 100 HB3 -0.75 -0.01 -0.01 -0.04 2.79 1.98 1b6fA22 ASN 100 HD21 0.30 0.01 -0.07 -0.04 7.03 7.23 1b6fA22 ASN 100 HD22 0.11 -0.00 -0.08 -0.04 7.74 7.73 1b6fA22 GLU 101 H -0.13 0.50 0.29 -0.55 8.60 8.72 1b6fA22 GLU 101 HA -0.16 0.06 1.02 -0.75 4.29 4.45 1b6fA22 GLU 101 HB2 -0.05 0.18 0.18 -0.04 2.09 2.36 1b6fA22 GLU 101 HB3 -0.02 -0.01 0.01 -0.04 1.99 1.93 1b6fA22 GLU 101 HG2 -0.03 -0.02 -0.04 -0.04 2.34 2.20 1b6fA22 GLU 101 HG3 -0.11 0.03 -0.05 -0.04 2.34 2.16 1b6fA22 ILE 102 H 0.07 0.34 0.07 -0.55 8.25 8.18 1b6fA22 ILE 102 HA 0.09 0.17 1.02 -0.75 4.18 4.71 1b6fA22 ILE 102 HB 0.46 0.16 0.29 -0.04 1.89 2.76 1b6fA22 ILE 102 HG12 0.33 -0.10 -0.38 -0.04 1.49 1.30 1b6fA22 ILE 102 HG13 0.66 0.03 -0.07 -0.04 1.21 1.79 1b6fA22 ILE 102 HG23 0.03 -0.02 -0.14 -0.04 0.93 0.76 1b6fA22 ILE 102 HD13 0.16 0.02 -0.06 -0.04 0.88 0.95 1b6fA22 LYS 103 H 0.06 0.49 0.21 -0.55 8.42 8.62 1b6fA22 LYS 103 HA 0.14 0.42 1.18 -0.75 4.32 5.31 1b6fA22 LYS 103 HB2 0.05 0.03 0.25 -0.04 1.87 2.16 1b6fA22 LYS 103 HB3 0.07 0.05 0.07 -0.04 1.79 1.94 1b6fA22 LYS 103 HG2 0.08 0.09 0.03 -0.04 1.46 1.62 1b6fA22 LYS 103 HG3 0.06 -0.14 -0.35 -0.04 1.46 0.99 1b6fA22 LYS 103 HD2 0.03 -0.00 -0.03 -0.04 1.69 1.65 1b6fA22 LYS 103 HD3 0.04 0.03 -0.02 -0.04 1.68 1.68 1b6fA22 LYS 103 HE2 0.03 -0.03 -0.08 -0.04 2.99 2.87 1b6fA22 LYS 103 HE3 0.02 -0.02 -0.07 -0.04 2.99 2.88 1b6fA22 ILE 104 H 0.17 0.38 0.20 -0.55 8.25 8.45 1b6fA22 ILE 104 HA -0.02 0.12 0.81 -0.75 4.18 4.34 1b6fA22 ILE 104 HB -0.14 -0.01 0.08 -0.04 1.89 1.78 1b6fA22 ILE 104 HG12 -0.08 0.01 -0.16 -0.04 1.49 1.22 1b6fA22 ILE 104 HG13 -0.01 -0.09 -0.31 -0.04 1.21 0.75 1b6fA22 ILE 104 HG23 -0.18 -0.00 -0.10 -0.04 0.93 0.61 1b6fA22 ILE 104 HD13 0.29 0.01 -0.12 -0.04 0.88 1.02 1b6fA22 VAL 105 H -0.02 0.48 0.28 -0.55 8.24 8.43 1b6fA22 VAL 105 HA 0.22 0.10 0.82 -0.75 4.13 4.52 1b6fA22 VAL 105 HB 0.04 0.00 0.10 -0.04 2.12 2.22 1b6fA22 VAL 105 HG13 0.08 0.03 -0.06 -0.04 0.97 0.98 1b6fA22 VAL 105 HG23 0.10 0.03 -0.39 -0.04 0.95 0.66 1b6fA22 ALA 106 H 0.12 0.16 0.17 -0.55 8.40 8.30 1b6fA22 ALA 106 HA -0.02 0.03 0.83 -0.75 4.34 4.43 1b6fA22 ALA 106 HB3 0.03 -0.01 0.13 -0.04 1.41 1.52 1b6fA22 THR 107 H 0.01 0.69 0.39 -0.55 8.28 8.82 1b6fA22 THR 107 HA 0.02 0.13 0.47 -0.75 4.39 4.25 1b6fA22 THR 107 HB 0.01 0.03 0.11 -0.04 4.32 4.44 1b6fA22 THR 107 HG23 0.00 0.07 -0.30 -0.04 1.22 0.96 1b6fA22 PRO 108 HA 0.02 0.16 0.51 -0.51 4.44 4.62 1b6fA22 PRO 108 HB2 0.01 0.05 -0.00 -0.04 2.28 2.30 1b6fA22 PRO 108 HB3 0.01 0.04 0.09 -0.04 2.02 2.13 1b6fA22 PRO 108 HG2 0.01 0.04 0.02 -0.04 2.03 2.05 1b6fA22 PRO 108 HG3 0.01 0.07 0.06 -0.04 2.03 2.12 1b6fA22 PRO 108 HD2 0.01 0.03 0.18 -0.04 3.68 3.86 1b6fA22 PRO 108 HD3 0.01 0.17 0.18 -0.04 3.65 3.97 1b6fA22 ASP 109 H 0.01 -0.04 -0.10 -0.55 8.40 7.72 1b6fA22 ASP 109 HA 0.01 0.07 0.29 -0.75 4.63 4.25 1b6fA22 ASP 109 HB2 0.01 -0.05 -0.70 -0.04 2.71 1.93 1b6fA22 ASP 109 HB3 0.01 -0.02 0.13 -0.04 2.70 2.77 1b6fA22 GLY 110 H 0.01 0.03 0.04 -0.55 8.43 7.96 1b6fA22 GLY 110 HA2 0.00 0.24 0.81 -0.51 4.01 4.55 1b6fA22 GLY 110 HA3 0.00 0.00 0.34 -0.51 4.01 3.85 1b6fA22 GLY 111 H 0.00 0.04 -0.02 -0.55 8.43 7.90 1b6fA22 GLY 111 HA2 -0.01 0.13 0.12 -0.51 4.01 3.74 1b6fA22 GLY 111 HA3 -0.00 0.28 0.94 -0.51 4.01 4.73 1b6fA22 SER 112 H -0.02 0.87 0.39 -0.55 8.46 9.16 1b6fA22 SER 112 HA -0.01 -0.02 1.08 -0.75 4.49 4.78 1b6fA22 SER 112 HB2 -0.07 0.02 -0.17 -0.04 3.95 3.69 1b6fA22 SER 112 HB3 -0.07 -0.23 -0.13 -0.04 3.93 3.45 1b6fA22 ILE 113 H -0.01 0.91 0.43 -0.55 8.25 9.03 1b6fA22 ILE 113 HA -0.01 0.12 1.19 -0.75 4.18 4.73 1b6fA22 ILE 113 HB 0.01 -0.01 0.13 -0.04 1.89 1.97 1b6fA22 ILE 113 HG12 0.00 0.03 -0.17 -0.04 1.49 1.31 1b6fA22 ILE 113 HG13 0.00 -0.13 -0.29 -0.04 1.21 0.74 1b6fA22 ILE 113 HG23 0.00 0.04 -0.01 -0.04 0.93 0.92 1b6fA22 ILE 113 HD13 0.01 -0.01 -0.08 -0.04 0.88 0.76 1b6fA22 LEU 114 H -0.02 0.63 0.26 -0.55 8.37 8.70 1b6fA22 LEU 114 HA -0.03 0.16 0.83 -0.75 4.35 4.55 1b6fA22 LEU 114 HB2 -0.04 -0.12 0.08 -0.04 1.64 1.52 1b6fA22 LEU 114 HB3 -0.08 0.02 -0.04 -0.04 1.64 1.49 1b6fA22 LEU 114 HG -0.05 -0.04 -0.28 -0.04 1.64 1.23 1b6fA22 LEU 114 HD13 -0.07 0.01 -0.15 -0.04 0.93 0.67 1b6fA22 LEU 114 HD23 -0.13 0.01 -0.19 -0.04 0.89 0.55 1b6fA22 LYS 115 H 0.00 0.37 0.18 -0.55 8.42 8.42 1b6fA22 LYS 115 HA 0.02 0.20 1.13 -0.75 4.32 4.91 1b6fA22 LYS 115 HB2 0.03 0.07 0.30 -0.04 1.87 2.23 1b6fA22 LYS 115 HB3 0.02 -0.02 0.07 -0.04 1.79 1.83 1b6fA22 LYS 115 HG2 0.01 0.05 -0.18 -0.04 1.46 1.30 1b6fA22 LYS 115 HG3 0.02 0.07 -0.29 -0.04 1.46 1.22 1b6fA22 LYS 115 HD2 0.02 0.01 -0.05 -0.04 1.69 1.63 1b6fA22 LYS 115 HD3 0.02 -0.02 -0.05 -0.04 1.68 1.58 1b6fA22 LYS 115 HE2 0.01 -0.01 -0.09 -0.04 2.99 2.87 1b6fA22 LYS 115 HE3 0.02 0.01 -0.11 -0.04 2.99 2.86 1b6fA22 ILE 116 H 0.02 0.33 0.17 -0.55 8.25 8.22 1b6fA22 ILE 116 HA 0.05 0.27 0.97 -0.75 4.18 4.71 1b6fA22 ILE 116 HB 0.05 -0.05 0.15 -0.04 1.89 2.00 1b6fA22 ILE 116 HG12 0.05 0.04 -0.07 -0.04 1.49 1.47 1b6fA22 ILE 116 HG13 0.01 -0.12 -0.24 -0.04 1.21 0.82 1b6fA22 ILE 116 HG23 0.09 0.02 -0.09 -0.04 0.93 0.91 1b6fA22 ILE 116 HD13 0.02 -0.01 -0.14 -0.04 0.88 0.71 1b6fA22 SER 117 H 0.01 0.80 0.41 -0.55 8.46 9.14 1b6fA22 SER 117 HA 0.03 -0.01 0.96 -0.75 4.49 4.71 1b6fA22 SER 117 HB2 0.01 0.03 0.01 -0.04 3.95 3.96 1b6fA22 SER 117 HB3 -0.01 -0.03 0.24 -0.04 3.93 4.09 1b6fA22 ASN 118 H 0.06 0.24 -0.11 -0.55 8.53 8.17 1b6fA22 ASN 118 HA -0.03 0.18 0.87 -0.75 4.76 5.02 1b6fA22 ASN 118 HB2 0.04 -0.00 -0.03 -0.04 2.88 2.84 1b6fA22 ASN 118 HB3 0.12 0.10 0.02 -0.04 2.79 3.00 1b6fA22 ASN 118 HD21 -0.32 0.01 -0.16 -0.04 7.03 6.52 1b6fA22 ASN 118 HD22 -0.01 0.00 -0.13 -0.04 7.74 7.57 1b6fA22 LYS 119 H -0.03 0.26 0.16 -0.55 8.42 8.26 1b6fA22 LYS 119 HA 0.12 0.19 0.92 -0.75 4.32 4.80 1b6fA22 LYS 119 HB2 0.09 0.20 0.09 -0.04 1.87 2.20 1b6fA22 LYS 119 HB3 0.25 -0.06 -0.03 -0.04 1.79 1.91 1b6fA22 LYS 119 HG2 0.04 -0.03 -0.02 -0.04 1.46 1.41 1b6fA22 LYS 119 HG3 0.04 0.08 0.17 -0.04 1.46 1.71 1b6fA22 LYS 119 HD2 0.02 -0.04 -0.21 -0.04 1.69 1.42 1b6fA22 LYS 119 HD3 0.03 0.10 -0.23 -0.04 1.68 1.53 1b6fA22 LYS 119 HE2 0.02 -0.02 -0.09 -0.04 2.99 2.86 1b6fA22 LYS 119 HE3 0.07 -0.02 -0.08 -0.04 2.99 2.92 1b6fA22 TYR 120 H 0.27 0.59 0.14 -0.55 8.29 8.74 1b6fA22 TYR 120 HA 0.21 0.28 1.00 -0.75 4.56 5.30 1b6fA22 TYR 120 HB2 0.32 -0.05 -0.03 -0.04 3.06 3.25 1b6fA22 TYR 120 HB3 0.24 -0.04 0.00 -0.04 2.98 3.14 1b6fA22 TYR 120 HD2 0.07 0.05 -0.13 -0.04 7.15 7.10 1b6fA22 TYR 120 HE2 -0.08 0.03 -0.13 -0.04 6.85 6.63 1b6fA22 HIS 121 H 0.51 1.20 0.24 -0.55 8.41 9.81 1b6fA22 HIS 121 HA 0.14 0.10 0.90 -0.75 4.63 5.02 1b6fA22 HIS 121 HB2 0.11 -0.04 0.19 -0.04 3.26 3.49 1b6fA22 HIS 121 HB3 0.08 0.03 0.05 -0.04 3.20 3.32 1b6fA22 HIS 121 HD2 0.08 0.05 -0.47 -0.04 6.97 6.59 1b6fA22 HIS 121 HE1 0.02 0.01 -0.08 -0.04 7.75 7.65 1b6fA22 THR 122 H 0.15 0.34 0.15 -0.55 8.28 8.37 1b6fA22 THR 122 HA 0.15 -0.12 0.96 -0.75 4.39 4.63 1b6fA22 THR 122 HB 0.13 0.24 -0.18 -0.04 4.32 4.47 1b6fA22 THR 122 HG23 0.06 -0.02 -0.18 -0.04 1.22 1.04 1b6fA22 LYS 123 H 0.09 0.05 0.12 -0.55 8.42 8.12 1b6fA22 LYS 123 HA 0.00 0.21 0.80 -0.75 4.32 4.58 1b6fA22 LYS 123 HB2 -0.08 -0.06 0.16 -0.04 1.87 1.84 1b6fA22 LYS 123 HB3 -0.21 -0.11 0.05 -0.04 1.79 1.47 1b6fA22 LYS 123 HG2 -0.01 0.11 0.03 -0.04 1.46 1.56 1b6fA22 LYS 123 HG3 -0.01 -0.02 -0.00 -0.04 1.46 1.39 1b6fA22 LYS 123 HD2 -0.09 0.00 0.04 -0.04 1.69 1.60 1b6fA22 LYS 123 HD3 -0.07 -0.06 0.08 -0.04 1.68 1.59 1b6fA22 LYS 123 HE2 -0.01 0.04 0.03 -0.04 2.99 3.01 1b6fA22 LYS 123 HE3 -0.01 0.00 0.01 -0.04 2.99 2.95 1b6fA22 GLY 124 H -0.03 0.12 0.15 -0.55 8.43 8.13 1b6fA22 GLY 124 HA2 -0.01 0.12 0.33 -0.51 4.01 3.94 1b6fA22 GLY 124 HA3 -0.03 -0.02 0.34 -0.51 4.01 3.79 1b6fA22 ASP 125 H -0.13 -0.12 -0.41 -0.55 8.40 7.18 1b6fA22 ASP 125 HA -0.04 0.04 0.41 -0.75 4.63 4.29 1b6fA22 ASP 125 HB2 -0.23 -0.08 0.11 -0.04 2.71 2.46 1b6fA22 ASP 125 HB3 -0.53 -0.06 0.10 -0.04 2.70 2.17 1b6fA22 HIS 126 H -0.47 -0.15 0.01 -0.55 8.41 7.26 1b6fA22 HIS 126 HA -0.00 0.06 0.44 -0.75 4.63 4.37 1b6fA22 HIS 126 HB2 0.02 -0.18 0.08 -0.04 3.26 3.14 1b6fA22 HIS 126 HB3 -0.01 0.02 0.11 -0.04 3.20 3.28 1b6fA22 HIS 126 HD2 0.00 0.07 -0.12 -0.04 6.97 6.88 1b6fA22 HIS 126 HE1 0.01 0.00 0.03 -0.04 7.75 7.75 1b6fA22 GLU 127 H 0.06 0.17 0.16 -0.55 8.60 8.44 1b6fA22 GLU 127 HA 0.08 0.11 0.52 -0.75 4.29 4.24 1b6fA22 GLU 127 HB2 -0.00 -0.13 -0.07 -0.04 2.09 1.85 1b6fA22 GLU 127 HB3 0.07 0.07 0.02 -0.04 1.99 2.11 1b6fA22 GLU 127 HG2 0.05 0.51 -0.69 -0.04 2.34 2.17 1b6fA22 GLU 127 HG3 0.04 -0.18 -0.17 -0.04 2.34 2.00 1b6fA22 VAL 128 H -0.12 0.22 -0.01 -0.55 8.24 7.78 1b6fA22 VAL 128 HA -0.27 0.18 0.82 -0.75 4.13 4.11 1b6fA22 VAL 128 HB -0.46 0.02 -0.07 -0.04 2.12 1.57 1b6fA22 VAL 128 HG13 -0.44 -0.00 0.03 -0.04 0.97 0.52 1b6fA22 VAL 128 HG23 -1.04 0.02 -0.11 -0.04 0.95 -0.21 1b6fA22 LYS 129 H -0.18 0.24 -0.05 -0.55 8.42 7.88 1b6fA22 LYS 129 HA -0.19 0.07 0.35 -0.75 4.32 3.80 1b6fA22 LYS 129 HB2 -0.09 -0.03 0.10 -0.04 1.87 1.81 1b6fA22 LYS 129 HB3 -0.10 0.12 0.12 -0.04 1.79 1.90 1b6fA22 LYS 129 HG2 -0.15 0.06 0.12 -0.04 1.46 1.45 1b6fA22 LYS 129 HG3 -0.13 -0.31 -0.05 -0.04 1.46 0.93 1b6fA22 LYS 129 HD2 -0.08 -0.01 0.02 -0.04 1.69 1.57 1b6fA22 LYS 129 HD3 -0.07 0.05 0.04 -0.04 1.68 1.66 1b6fA22 LYS 129 HE2 -0.10 0.04 0.08 -0.04 2.99 2.96 1b6fA22 LYS 129 HE3 -0.08 0.03 0.03 -0.04 2.99 2.93 1b6fA22 ALA 130 H -0.13 0.19 0.20 -0.55 8.40 8.12 1b6fA22 ALA 130 HA -0.26 0.11 0.38 -0.75 4.34 3.82 1b6fA22 ALA 130 HB3 0.05 0.03 0.12 -0.04 1.41 1.57 1b6fA22 GLU 131 H -0.10 0.03 -0.51 -0.55 8.60 7.48 1b6fA22 GLU 131 HA -0.06 0.06 0.31 -0.75 4.29 3.84 1b6fA22 GLU 131 HB2 -0.08 -0.06 0.04 -0.04 2.09 1.95 1b6fA22 GLU 131 HB3 -0.08 0.08 -0.02 -0.04 1.99 1.93 1b6fA22 GLU 131 HG2 -0.04 -0.02 0.03 -0.04 2.34 2.27 1b6fA22 GLU 131 HG3 -0.05 0.04 0.01 -0.04 2.34 2.30 1b6fA22 GLN 132 H -0.14 0.23 -0.20 -0.55 8.47 7.82 1b6fA22 GLN 132 HA -0.09 0.05 0.35 -0.75 4.36 3.92 1b6fA22 GLN 132 HB2 -0.19 0.10 0.03 -0.04 2.15 2.05 1b6fA22 GLN 132 HB3 -0.11 0.04 -0.04 -0.04 2.02 1.86 1b6fA22 GLN 132 HG2 -0.12 -0.08 0.03 -0.04 2.40 2.20 1b6fA22 GLN 132 HG3 -0.13 0.03 0.02 -0.04 2.39 2.27 1b6fA22 GLN 132 HE21 -0.08 -0.08 -0.11 -0.04 6.97 6.65 1b6fA22 GLN 132 HE22 -0.08 0.04 -0.03 -0.04 7.69 7.58 1b6fA22 VAL 133 H -0.20 0.18 -0.45 -0.55 8.24 7.22 1b6fA22 VAL 133 HA -0.09 0.03 0.41 -0.75 4.13 3.73 1b6fA22 VAL 133 HB -0.48 0.05 0.24 -0.04 2.12 1.89 1b6fA22 VAL 133 HG13 -1.10 -0.02 -0.05 -0.04 0.97 -0.24 1b6fA22 VAL 133 HG23 -0.38 0.03 -0.07 -0.04 0.95 0.49 1b6fA22 LYS 134 H -0.14 0.99 0.09 -0.55 8.42 8.81 1b6fA22 LYS 134 HA -0.05 -0.02 0.37 -0.75 4.32 3.86 1b6fA22 LYS 134 HB2 -0.06 0.17 0.16 -0.04 1.87 2.10 1b6fA22 LYS 134 HB3 -0.03 -0.02 -0.01 -0.04 1.79 1.69 1b6fA22 LYS 134 HG2 -0.03 -0.02 -0.01 -0.04 1.46 1.36 1b6fA22 LYS 134 HG3 -0.01 -0.04 -0.03 -0.04 1.46 1.34 1b6fA22 LYS 134 HD2 0.01 0.00 0.01 -0.04 1.69 1.67 1b6fA22 LYS 134 HD3 -0.01 -0.01 0.09 -0.04 1.68 1.71 1b6fA22 LYS 134 HE2 0.04 -0.00 -0.01 -0.04 2.99 2.97 1b6fA22 LYS 134 HE3 0.06 -0.02 -0.01 -0.04 2.99 2.98 1b6fA22 ALA 135 H -0.07 0.43 -0.51 -0.55 8.40 7.70 1b6fA22 ALA 135 HA -0.03 -0.00 0.46 -0.75 4.34 4.02 1b6fA22 ALA 135 HB3 -0.05 0.05 0.08 -0.04 1.41 1.45 1b6fA22 SER 136 H -0.05 0.47 -0.27 -0.55 8.46 8.05 1b6fA22 SER 136 HA -0.01 0.05 0.47 -0.75 4.49 4.24 1b6fA22 SER 136 HB2 -0.03 0.08 0.22 -0.04 3.95 4.18 1b6fA22 SER 136 HB3 -0.04 0.04 0.14 -0.04 3.93 4.02 1b6fA22 LYS 137 H -0.02 0.44 -0.13 -0.55 8.42 8.15 1b6fA22 LYS 137 HA 0.03 0.02 0.47 -0.75 4.32 4.08 1b6fA22 LYS 137 HB2 -0.00 0.10 0.13 -0.04 1.87 2.06 1b6fA22 LYS 137 HB3 0.02 0.00 -0.04 -0.04 1.79 1.73 1b6fA22 LYS 137 HG2 0.04 -0.01 -0.01 -0.04 1.46 1.44 1b6fA22 LYS 137 HG3 0.04 -0.03 0.01 -0.04 1.46 1.44 1b6fA22 LYS 137 HD2 0.05 0.03 -0.05 -0.04 1.69 1.68 1b6fA22 LYS 137 HD3 -0.02 0.07 -0.05 -0.04 1.68 1.65 1b6fA22 LYS 137 HE2 0.09 -0.02 -0.06 -0.04 2.99 2.96 1b6fA22 LYS 137 HE3 0.18 0.01 -0.06 -0.04 2.99 3.08 1b6fA22 GLU 138 H -0.00 0.36 -0.27 -0.55 8.60 8.14 1b6fA22 GLU 138 HA 0.01 0.00 0.35 -0.75 4.29 3.90 1b6fA22 GLU 138 HB2 -0.01 0.14 0.21 -0.04 2.09 2.39 1b6fA22 GLU 138 HB3 0.00 0.08 0.06 -0.04 1.99 2.09 1b6fA22 GLU 138 HG2 0.00 -0.01 -0.01 -0.04 2.34 2.28 1b6fA22 GLU 138 HG3 0.00 -0.04 0.05 -0.04 2.34 2.31 1b6fA22 LEU 139 H 0.01 0.37 -0.26 -0.55 8.37 7.95 1b6fA22 LEU 139 HA 0.01 0.07 0.47 -0.75 4.35 4.14 1b6fA22 LEU 139 HB2 0.04 0.13 0.16 -0.04 1.64 1.94 1b6fA22 LEU 139 HB3 0.06 -0.01 -0.04 -0.04 1.64 1.62 1b6fA22 LEU 139 HG 0.08 0.09 0.02 -0.04 1.64 1.78 1b6fA22 LEU 139 HD13 0.02 0.01 -0.08 -0.04 0.93 0.85 1b6fA22 LEU 139 HD23 0.02 0.01 -0.06 -0.04 0.89 0.82 1b6fA22 GLY 140 H 0.03 0.48 -0.08 -0.55 8.43 8.31 1b6fA22 GLY 140 HA2 0.02 0.01 0.37 -0.51 4.01 3.90 1b6fA22 GLY 140 HA3 0.06 0.07 0.33 -0.51 4.01 3.96 1b6fA22 GLU 141 H 0.03 0.68 -0.25 -0.55 8.60 8.51 1b6fA22 GLU 141 HA 0.04 -0.06 0.35 -0.75 4.29 3.86 1b6fA22 GLU 141 HB2 0.02 0.36 0.15 -0.04 2.09 2.57 1b6fA22 GLU 141 HB3 0.02 0.00 -0.04 -0.04 1.99 1.93 1b6fA22 GLU 141 HG2 0.03 -0.08 0.06 -0.04 2.34 2.30 1b6fA22 GLU 141 HG3 0.02 0.01 0.01 -0.04 2.34 2.35 1b6fA22 THR 142 H 0.01 0.41 -0.52 -0.55 8.28 7.63 1b6fA22 THR 142 HA 0.01 -0.01 0.46 -0.75 4.39 4.10 1b6fA22 THR 142 HB -0.02 0.25 0.18 -0.04 4.32 4.69 1b6fA22 THR 142 HG23 -0.01 -0.02 0.00 -0.04 1.22 1.15 1b6fA22 LEU 143 H -0.02 0.48 -0.20 -0.55 8.37 8.08 1b6fA22 LEU 143 HA -0.11 0.09 0.44 -0.75 4.35 4.02 1b6fA22 LEU 143 HB2 -0.04 0.24 0.26 -0.04 1.64 2.06 1b6fA22 LEU 143 HB3 -0.15 -0.05 -0.02 -0.04 1.64 1.38 1b6fA22 LEU 143 HG -0.22 0.01 -0.02 -0.04 1.64 1.37 1b6fA22 LEU 143 HD13 -0.38 -0.01 -0.07 -0.04 0.93 0.42 1b6fA22 LEU 143 HD23 -0.88 0.01 -0.01 -0.04 0.89 -0.03 1b6fA22 LEU 144 H 0.09 0.48 -0.02 -0.55 8.37 8.37 1b6fA22 LEU 144 HA 0.26 0.02 0.37 -0.75 4.35 4.24 1b6fA22 LEU 144 HB2 0.04 -0.06 0.04 -0.04 1.64 1.61 1b6fA22 LEU 144 HB3 0.08 0.04 0.08 -0.04 1.64 1.80 1b6fA22 LEU 144 HG 0.05 0.27 0.12 -0.04 1.64 2.03 1b6fA22 LEU 144 HD13 0.03 -0.04 -0.24 -0.04 0.93 0.65 1b6fA22 LEU 144 HD23 0.03 -0.02 0.00 -0.04 0.89 0.86 1b6fA22 ARG 145 H 0.05 0.41 -0.45 -0.55 8.46 7.92 1b6fA22 ARG 145 HA 0.05 -0.01 0.50 -0.75 4.34 4.12 1b6fA22 ARG 145 HB2 0.03 0.33 0.24 -0.04 1.90 2.45 1b6fA22 ARG 145 HB3 0.03 0.03 0.00 -0.04 1.80 1.82 1b6fA22 ARG 145 HG2 0.03 -0.07 0.07 -0.04 1.67 1.66 1b6fA22 ARG 145 HG3 0.02 0.02 0.03 -0.04 1.67 1.71 1b6fA22 ARG 145 HD2 0.02 -0.00 0.01 -0.04 3.22 3.21 1b6fA22 ARG 145 HD3 0.03 0.02 -0.00 -0.04 3.22 3.23 1b6fA22 ALA 146 H 0.04 0.46 -0.22 -0.55 8.40 8.13 1b6fA22 ALA 146 HA 0.07 0.01 0.47 -0.75 4.34 4.13 1b6fA22 ALA 146 HB3 0.00 0.15 0.15 -0.04 1.41 1.66 1b6fA22 VAL 147 H 0.09 0.37 -0.39 -0.55 8.24 7.76 1b6fA22 VAL 147 HA 0.06 0.06 0.50 -0.75 4.13 4.00 1b6fA22 VAL 147 HB 0.21 0.09 0.13 -0.04 2.12 2.51 1b6fA22 VAL 147 HG13 0.18 -0.02 -0.17 -0.04 0.97 0.92 1b6fA22 VAL 147 HG23 0.08 0.04 -0.09 -0.04 0.95 0.94 1b6fA22 GLU 148 H 0.09 0.53 -0.04 -0.55 8.60 8.63 1b6fA22 GLU 148 HA 0.07 -0.05 0.36 -0.75 4.29 3.92 1b6fA22 GLU 148 HB2 0.05 -0.03 0.16 -0.04 2.09 2.22 1b6fA22 GLU 148 HB3 0.06 0.13 0.25 -0.04 1.99 2.39 1b6fA22 GLU 148 HG2 0.04 0.07 -0.24 -0.04 2.34 2.16 1b6fA22 GLU 148 HG3 0.03 -0.12 0.01 -0.04 2.34 2.22 1b6fA22 SER 149 H 0.08 0.54 -0.20 -0.55 8.46 8.34 1b6fA22 SER 149 HA 0.04 -0.03 0.37 -0.75 4.49 4.12 1b6fA22 SER 149 HB2 0.06 0.35 0.20 -0.04 3.95 4.53 1b6fA22 SER 149 HB3 0.08 0.05 0.01 -0.04 3.93 4.03 1b6fA22 TYR 150 H 0.22 0.36 -0.38 -0.55 8.29 7.94 1b6fA22 TYR 150 HA 0.04 -0.01 0.35 -0.75 4.56 4.18 1b6fA22 TYR 150 HB2 0.03 0.44 0.33 -0.04 3.06 3.82 1b6fA22 TYR 150 HB3 0.03 -0.12 0.19 -0.04 2.98 3.04 1b6fA22 TYR 150 HD2 0.02 0.03 -0.01 -0.04 7.15 7.16 1b6fA22 TYR 150 HE2 0.01 0.00 -0.03 -0.04 6.85 6.79 1b6fA22 LEU 151 H 0.22 0.40 -0.00 -0.55 8.37 8.45 1b6fA22 LEU 151 HA 0.12 0.05 0.33 -0.75 4.35 4.10 1b6fA22 LEU 151 HB2 0.08 0.09 0.10 -0.04 1.64 1.87 1b6fA22 LEU 151 HB3 0.05 -0.05 -0.04 -0.04 1.64 1.56 1b6fA22 LEU 151 HG 0.12 0.02 0.06 -0.04 1.64 1.80 1b6fA22 LEU 151 HD13 0.06 -0.04 -0.11 -0.04 0.93 0.79 1b6fA22 LEU 151 HD23 0.05 -0.00 -0.02 -0.04 0.89 0.88 1b6fA22 LEU 152 H 0.06 0.37 -0.43 -0.55 8.37 7.82 1b6fA22 LEU 152 HA 0.02 -0.08 0.27 -0.75 4.35 3.80 1b6fA22 LEU 152 HB2 0.03 0.20 0.16 -0.04 1.64 1.98 1b6fA22 LEU 152 HB3 0.00 0.03 0.15 -0.04 1.64 1.78 1b6fA22 LEU 152 HG 0.00 -0.02 -0.00 -0.04 1.64 1.58 1b6fA22 LEU 152 HD13 0.01 -0.03 -0.02 -0.04 0.93 0.85 1b6fA22 LEU 152 HD23 0.00 -0.02 -0.02 -0.04 0.89 0.82 1b6fA22 ALA 153 H -0.02 0.57 0.04 -0.55 8.40 8.44 1b6fA22 ALA 153 HA -0.07 -0.08 0.39 -0.75 4.34 3.83 1b6fA22 ALA 153 HB3 -0.14 0.00 0.12 -0.04 1.41 1.36 1b6fA22 HIS 154 H 0.02 0.66 -0.37 -0.55 8.41 8.17 1b6fA22 HIS 154 HA -0.05 0.02 0.85 -0.75 4.63 4.70 1b6fA22 HIS 154 HB2 -0.15 0.07 -0.01 -0.04 3.26 3.13 1b6fA22 HIS 154 HB3 -0.00 -0.08 0.12 -0.04 3.20 3.19 1b6fA22 HIS 154 HD2 -0.15 0.02 -0.06 -0.04 6.97 6.74 1b6fA22 HIS 154 HE1 0.01 0.01 -0.08 -0.04 7.75 7.64 1b6fA22 SER 155 H 0.03 0.18 0.08 -0.55 8.46 8.21 1b6fA22 SER 155 HA 0.03 0.19 0.75 -0.75 4.49 4.70 1b6fA22 SER 155 HB2 0.00 0.20 0.08 -0.04 3.95 4.20 1b6fA22 SER 155 HB3 0.00 -0.06 0.04 -0.04 3.93 3.87 1b6fA22 ASP 156 H 0.10 0.06 0.03 -0.55 8.40 8.04 1b6fA22 ASP 156 HA -0.04 0.20 0.80 -0.75 4.63 4.84 1b6fA22 ASP 156 HB2 0.02 -0.04 0.05 -0.04 2.71 2.70 1b6fA22 ASP 156 HB3 0.07 -0.01 0.07 -0.04 2.70 2.79 1b6fA22 ALA 157 H 0.07 0.09 -0.57 -0.55 8.40 7.44 1b6fA22 ALA 157 HA -0.05 0.05 0.25 -0.75 4.34 3.84 1b6fA22 ALA 157 HB3 -0.21 0.02 -0.03 -0.04 1.41 1.15 1b6fA22 TYR 158 H -0.00 0.17 -0.06 -0.55 8.29 7.85 1b6fA22 TYR 158 HA -0.01 0.06 0.42 -0.75 4.56 4.28 1b6fA22 TYR 158 HB2 -0.00 0.02 -0.42 -0.04 3.06 2.62 1b6fA22 TYR 158 HB3 -0.01 -0.06 0.18 -0.04 2.98 3.05 1b6fA22 TYR 158 HD2 0.01 -0.01 -0.04 -0.04 7.15 7.07 1b6fA22 TYR 158 HE2 0.01 -0.05 0.00 -0.04 6.85 6.78 1b6fA22 ASN 159 H 0.04 0.11 -0.05 -0.55 8.53 8.09 1b6fA22 ASN 159 HA 0.02 0.03 0.17 -0.75 4.76 4.23 1b6fA22 ASN 159 HB2 0.07 0.30 0.08 -0.04 2.88 3.30 1b6fA22 ASN 159 HB3 0.04 -0.01 0.03 -0.04 2.79 2.81 1b6fA22 ASN 159 HD21 0.17 0.13 -0.26 -0.04 7.03 7.04 1b6fA22 ASN 159 HD22 0.25 -0.00 -0.15 -0.04 7.74 7.80