============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 29 rings ring int. center anis. iso. TYR 26 0.840 40.519 45.951 65.308 -99.200 -91.000 PHE 28 1.000 42.332 52.482 66.255 -99.200 -91.000 TYR 31 0.840 42.901 42.958 69.764 -99.200 -91.000 TRP 32 1.040 50.897 46.627 71.097 -99.200 -91.000 TRP6 32 1.020 52.255 48.509 71.547 -99.200 -91.000 TRP 35 1.040 51.002 52.473 60.567 -99.200 -91.000 TRP6 35 1.020 49.763 52.951 58.607 -99.200 -91.000 TRP 46 1.040 56.700 45.923 62.559 -99.200 -91.000 TRP6 46 1.020 57.761 46.929 64.411 -99.200 -91.000 HIS 51 0.900 47.325 49.018 72.928 -99.200 -91.000 PHE 63 1.000 61.305 52.115 58.040 -99.200 -91.000 TYR 79 0.840 44.926 59.844 61.006 -99.200 -91.000 TYR 92 0.840 55.177 53.821 53.067 -99.200 -91.000 TYR 93 0.840 50.876 46.207 51.850 -99.200 -91.000 TYR 99 0.840 46.331 38.694 72.051 -99.200 -91.000 PHE 103 1.000 41.825 40.294 61.501 -99.200 -91.000 TRP 104 1.040 49.078 41.902 56.737 -99.200 -91.000 TRP6 104 1.020 51.137 42.771 55.968 -99.200 -91.000 TYR 123 0.840 62.769 58.882 22.151 -99.200 -91.000 TYR 146 0.840 55.436 56.056 31.662 -99.200 -91.000 PHE 147 1.000 55.250 61.150 38.628 -99.200 -91.000 TRP 155 1.040 53.141 46.653 19.872 -99.200 -91.000 TRP6 155 1.020 54.830 47.842 18.730 -99.200 -91.000 HIS 165 0.900 56.836 38.684 25.650 -99.200 -91.000 PHE 167 1.000 60.078 43.432 28.115 -99.200 -91.000 TYR 176 0.840 56.118 55.608 37.301 -99.200 -91.000 TRP 189 1.040 58.325 46.556 9.988 -99.200 -91.000 TRP6 189 1.020 60.686 46.445 10.052 -99.200 -91.000 HIS 200 0.900 51.107 60.044 30.900 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2c1pB1 VAL 2 HA -0.07 0.08 0.36 -0.75 4.13 3.75 2c1pB1 VAL 2 HB -0.42 -0.03 -0.03 -0.04 2.12 1.60 2c1pB1 VAL 2 HG13 -0.98 -0.03 -0.20 -0.04 0.97 -0.29 2c1pB1 VAL 2 HG23 -0.41 -0.01 -0.09 -0.04 0.95 0.40 2c1pB1 GLN 3 H -0.04 0.32 0.19 -0.55 8.47 8.40 2c1pB1 GLN 3 HA 0.02 0.04 0.47 -0.75 4.36 4.13 2c1pB1 GLN 3 HB2 0.01 0.20 -0.04 -0.04 2.15 2.29 2c1pB1 GLN 3 HB3 -0.01 -0.05 -0.11 -0.04 2.02 1.80 2c1pB1 GLN 3 HG2 0.00 -0.05 -0.52 -0.04 2.40 1.79 2c1pB1 GLN 3 HG3 0.03 0.01 -0.05 -0.04 2.39 2.34 2c1pB1 GLN 3 HE21 0.00 -0.02 -0.06 -0.04 6.97 6.86 2c1pB1 GLN 3 HE22 0.01 -0.02 -0.11 -0.04 7.69 7.52 2c1pB1 LEU 4 H 0.04 0.25 0.05 -0.55 8.37 8.16 2c1pB1 LEU 4 HA -0.01 0.25 0.85 -0.75 4.35 4.68 2c1pB1 LEU 4 HB2 0.02 -0.02 -0.04 -0.04 1.64 1.56 2c1pB1 LEU 4 HB3 -0.05 -0.01 -0.13 -0.04 1.64 1.41 2c1pB1 LEU 4 HG 0.01 -0.03 -0.32 -0.04 1.64 1.26 2c1pB1 LEU 4 HD13 -0.09 -0.01 -0.29 -0.04 0.93 0.50 2c1pB1 LEU 4 HD23 0.08 0.04 -0.20 -0.04 0.89 0.76 2c1pB1 GLN 5 H -0.04 0.95 0.24 -0.55 8.47 9.07 2c1pB1 GLN 5 HA 0.01 0.07 0.77 -0.75 4.36 4.46 2c1pB1 GLN 5 HB2 -0.02 0.04 0.05 -0.04 2.15 2.18 2c1pB1 GLN 5 HB3 -0.04 -0.06 0.26 -0.04 2.02 2.13 2c1pB1 GLN 5 HG2 -0.02 -0.02 -0.02 -0.04 2.40 2.30 2c1pB1 GLN 5 HG3 -0.00 0.04 -0.16 -0.04 2.39 2.23 2c1pB1 GLN 5 HE21 0.00 0.00 -0.02 -0.04 6.97 6.92 2c1pB1 GLN 5 HE22 -0.01 -0.01 -0.03 -0.04 7.69 7.60 2c1pB1 GLN 6 H 0.03 0.13 0.25 -0.55 8.47 8.34 2c1pB1 GLN 6 HA 0.04 0.23 1.03 -0.75 4.36 4.90 2c1pB1 GLN 6 HB2 0.07 -0.01 0.07 -0.04 2.15 2.23 2c1pB1 GLN 6 HB3 0.11 0.15 0.03 -0.04 2.02 2.27 2c1pB1 GLN 6 HG2 0.02 0.07 -0.01 -0.04 2.40 2.44 2c1pB1 GLN 6 HG3 0.04 -0.10 0.01 -0.04 2.39 2.30 2c1pB1 GLN 6 HE21 0.24 0.27 0.07 -0.04 6.97 7.51 2c1pB1 GLN 6 HE22 0.29 0.11 -0.03 -0.04 7.69 8.02 2c1pB1 SER 7 H 0.07 0.32 0.26 -0.55 8.46 8.56 2c1pB1 SER 7 HA 0.03 0.04 0.46 -0.75 4.49 4.26 2c1pB1 SER 7 HB2 0.03 0.07 0.15 -0.04 3.95 4.16 2c1pB1 SER 7 HB3 0.04 -0.03 0.16 -0.04 3.93 4.05 2c1pB1 GLY 8 H 0.02 0.03 0.17 -0.55 8.43 8.11 2c1pB1 GLY 8 HA2 0.03 0.07 0.43 -0.51 4.01 4.02 2c1pB1 GLY 8 HA3 0.02 0.02 0.39 -0.51 4.01 3.93 2c1pB1 ALA 9 H 0.02 0.05 0.21 -0.55 8.40 8.13 2c1pB1 ALA 9 HA 0.03 0.12 0.53 -0.75 4.34 4.26 2c1pB1 ALA 9 HB3 0.02 -0.01 0.12 -0.04 1.41 1.50 2c1pB1 GLU 10 H 0.04 0.72 0.43 -0.55 8.60 9.24 2c1pB1 GLU 10 HA 0.02 0.17 1.07 -0.75 4.29 4.80 2c1pB1 GLU 10 HB2 0.00 0.08 -0.07 -0.04 2.09 2.06 2c1pB1 GLU 10 HB3 0.00 -0.09 0.02 -0.04 1.99 1.88 2c1pB1 GLU 10 HG2 -0.02 -0.08 -0.08 -0.04 2.34 2.11 2c1pB1 GLU 10 HG3 0.01 0.08 -0.08 -0.04 2.34 2.31 2c1pB1 LEU 11 H 0.04 0.24 0.19 -0.55 8.37 8.29 2c1pB1 LEU 11 HA 0.13 0.17 0.89 -0.75 4.35 4.79 2c1pB1 LEU 11 HB2 0.09 -0.03 0.06 -0.04 1.64 1.71 2c1pB1 LEU 11 HB3 0.09 -0.02 0.18 -0.04 1.64 1.85 2c1pB1 LEU 11 HG 0.36 -0.03 0.02 -0.04 1.64 1.94 2c1pB1 LEU 11 HD13 0.23 0.01 -0.04 -0.04 0.93 1.09 2c1pB1 LEU 11 HD23 0.16 0.03 -0.20 -0.04 0.89 0.85 2c1pB1 VAL 12 H 0.08 0.77 0.30 -0.55 8.24 8.84 2c1pB1 VAL 12 HA 0.02 0.19 1.08 -0.75 4.13 4.67 2c1pB1 VAL 12 HB 0.01 -0.06 -0.17 -0.04 2.12 1.86 2c1pB1 VAL 12 HG13 -0.02 0.07 -0.24 -0.04 0.97 0.74 2c1pB1 VAL 12 HG23 -0.01 0.00 -0.35 -0.04 0.95 0.55 2c1pB1 ARG 13 H 0.01 0.12 0.13 -0.55 8.46 8.17 2c1pB1 ARG 13 HA -0.02 0.27 0.42 -0.75 4.34 4.25 2c1pB1 ARG 13 HB2 -0.01 -0.09 0.12 -0.04 1.90 1.89 2c1pB1 ARG 13 HB3 -0.02 0.08 -0.02 -0.04 1.80 1.81 2c1pB1 ARG 13 HG2 0.01 -0.02 0.02 -0.04 1.67 1.64 2c1pB1 ARG 13 HG3 -0.00 -0.03 0.03 -0.04 1.67 1.63 2c1pB1 ARG 13 HD2 -0.01 -0.01 0.04 -0.04 3.22 3.19 2c1pB1 ARG 13 HD3 -0.03 -0.05 0.09 -0.04 3.22 3.19 2c1pB1 PRO 14 HA -0.02 0.25 0.33 -0.51 4.44 4.50 2c1pB1 PRO 14 HB2 -0.03 0.03 -0.03 -0.04 2.28 2.22 2c1pB1 PRO 14 HB3 -0.03 -0.07 -0.01 -0.04 2.02 1.87 2c1pB1 PRO 14 HG2 -0.04 0.06 0.02 -0.04 2.03 2.03 2c1pB1 PRO 14 HG3 -0.05 -0.05 -0.00 -0.04 2.03 1.88 2c1pB1 PRO 14 HD2 -0.05 0.12 -0.12 -0.04 3.68 3.60 2c1pB1 PRO 14 HD3 -0.05 0.04 -0.20 -0.04 3.65 3.39 2c1pB1 GLY 15 H -0.01 0.68 0.05 -0.55 8.43 8.60 2c1pB1 GLY 15 HA2 -0.01 -0.01 0.29 -0.51 4.01 3.76 2c1pB1 GLY 15 HA3 -0.01 0.05 0.44 -0.51 4.01 3.97 2c1pB1 THR 16 H -0.02 0.35 -0.45 -0.55 8.28 7.62 2c1pB1 THR 16 HA -0.02 0.15 0.80 -0.75 4.39 4.57 2c1pB1 THR 16 HB -0.02 -0.06 0.22 -0.04 4.32 4.42 2c1pB1 THR 16 HG23 -0.01 0.02 -0.09 -0.04 1.22 1.10 2c1pB1 SER 17 H -0.02 0.26 0.23 -0.55 8.46 8.38 2c1pB1 SER 17 HA -0.04 0.26 0.57 -0.75 4.49 4.53 2c1pB1 SER 17 HB2 -0.05 0.02 0.13 -0.04 3.95 4.01 2c1pB1 SER 17 HB3 -0.03 0.07 -0.05 -0.04 3.93 3.87 2c1pB1 VAL 18 H -0.07 0.48 0.32 -0.55 8.24 8.42 2c1pB1 VAL 18 HA -0.05 0.09 0.56 -0.75 4.13 3.98 2c1pB1 VAL 18 HB -0.05 0.09 -0.20 -0.04 2.12 1.92 2c1pB1 VAL 18 HG13 -0.14 -0.00 -0.16 -0.04 0.97 0.62 2c1pB1 VAL 18 HG23 -0.06 0.01 -0.08 -0.04 0.95 0.78 2c1pB1 LYS 19 H -0.05 0.26 0.15 -0.55 8.42 8.22 2c1pB1 LYS 19 HA -0.12 0.32 1.10 -0.75 4.32 4.87 2c1pB1 LYS 19 HB2 -0.07 -0.03 -0.15 -0.04 1.87 1.58 2c1pB1 LYS 19 HB3 -0.03 -0.02 0.07 -0.04 1.79 1.77 2c1pB1 LYS 19 HG2 0.08 0.04 -0.27 -0.04 1.46 1.27 2c1pB1 LYS 19 HG3 -0.05 0.01 -0.23 -0.04 1.46 1.15 2c1pB1 LYS 19 HD2 -0.11 -0.00 -0.12 -0.04 1.69 1.42 2c1pB1 LYS 19 HD3 -0.11 -0.01 -0.11 -0.04 1.68 1.40 2c1pB1 LYS 19 HE2 -0.59 -0.01 -0.17 -0.04 2.99 2.18 2c1pB1 LYS 19 HE3 -0.19 -0.01 -0.19 -0.04 2.99 2.57 2c1pB1 LEU 20 H -0.18 0.63 0.33 -0.55 8.37 8.61 2c1pB1 LEU 20 HA 0.01 0.16 0.87 -0.75 4.35 4.64 2c1pB1 LEU 20 HB2 -0.20 -0.04 -0.02 -0.04 1.64 1.34 2c1pB1 LEU 20 HB3 0.03 0.03 0.08 -0.04 1.64 1.74 2c1pB1 LEU 20 HG -0.28 0.03 -0.08 -0.04 1.64 1.27 2c1pB1 LEU 20 HD13 -0.26 0.00 -0.09 -0.04 0.93 0.54 2c1pB1 LEU 20 HD23 -0.09 0.03 -0.27 -0.04 0.89 0.52 2c1pB1 SER 21 H 0.07 0.13 0.26 -0.55 8.46 8.37 2c1pB1 SER 21 HA -0.10 0.40 1.12 -0.75 4.49 5.17 2c1pB1 SER 21 HB2 -0.35 -0.02 0.02 -0.04 3.95 3.56 2c1pB1 SER 21 HB3 -0.04 0.02 -0.10 -0.04 3.93 3.76 2c1pB1 CYS 22 H -0.13 0.40 0.19 -0.55 8.50 8.42 2c1pB1 CYS 22 HA -0.00 0.19 0.68 -0.75 4.58 4.69 2c1pB1 CYS 22 HB2 -0.04 0.04 -0.14 -0.04 2.97 2.78 2c1pB1 CYS 22 HB3 0.08 0.02 0.06 -0.04 2.97 3.09 2c1pB1 LYS 23 H -0.08 0.79 0.30 -0.55 8.42 8.88 2c1pB1 LYS 23 HA -0.24 0.16 1.02 -0.75 4.32 4.50 2c1pB1 LYS 23 HB2 -0.12 -0.07 0.10 -0.04 1.87 1.74 2c1pB1 LYS 23 HB3 -0.09 -0.04 0.23 -0.04 1.79 1.85 2c1pB1 LYS 23 HG2 -0.14 0.06 -0.23 -0.04 1.46 1.11 2c1pB1 LYS 23 HG3 -0.19 0.23 0.05 -0.04 1.46 1.51 2c1pB1 LYS 23 HD2 -0.08 -0.06 0.01 -0.04 1.69 1.52 2c1pB1 LYS 23 HD3 -0.07 -0.06 -0.02 -0.04 1.68 1.49 2c1pB1 LYS 23 HE2 -0.06 -0.07 -0.00 -0.04 2.99 2.81 2c1pB1 LYS 23 HE3 -0.09 -0.00 -0.03 -0.04 2.99 2.82 2c1pB1 ALA 24 H -0.37 0.62 0.46 -0.55 8.40 8.57 2c1pB1 ALA 24 HA -0.06 0.23 0.98 -0.75 4.34 4.73 2c1pB1 ALA 24 HB3 -0.08 -0.03 0.07 -0.04 1.41 1.33 2c1pB1 SER 25 H -0.06 0.37 0.32 -0.55 8.46 8.55 2c1pB1 SER 25 HA -0.18 0.04 0.59 -0.75 4.49 4.20 2c1pB1 SER 25 HB2 -0.07 -0.05 0.08 -0.04 3.95 3.87 2c1pB1 SER 25 HB3 -0.10 0.14 -0.18 -0.04 3.93 3.74 2c1pB1 GLY 26 H -0.08 0.16 0.15 -0.55 8.43 8.12 2c1pB1 GLY 26 HA2 -0.01 0.02 0.35 -0.51 4.01 3.86 2c1pB1 GLY 26 HA3 -0.01 0.28 0.81 -0.51 4.01 4.58 2c1pB1 TYR 27 H -0.18 0.19 -0.11 -0.55 8.29 7.64 2c1pB1 TYR 27 HA -0.00 0.14 0.52 -0.75 4.56 4.46 2c1pB1 TYR 27 HB2 -0.04 -0.03 0.02 -0.04 3.06 2.97 2c1pB1 TYR 27 HB3 -0.18 0.15 -0.35 -0.04 2.98 2.56 2c1pB1 TYR 27 HD2 -0.04 0.07 -0.33 -0.04 7.15 6.81 2c1pB1 TYR 27 HE2 -0.01 0.05 -0.15 -0.04 6.85 6.69 2c1pB1 SER 28 H 0.29 0.19 0.06 -0.55 8.46 8.45 2c1pB1 SER 28 HA -0.01 0.09 0.56 -0.75 4.49 4.38 2c1pB1 SER 28 HB2 0.09 0.07 0.07 -0.04 3.95 4.14 2c1pB1 SER 28 HB3 0.20 0.02 0.14 -0.04 3.93 4.24 2c1pB1 PHE 29 H -0.04 0.24 0.20 -0.55 8.34 8.19 2c1pB1 PHE 29 HA -0.32 0.10 0.29 -0.75 4.62 3.93 2c1pB1 PHE 29 HB2 -0.27 0.12 0.15 -0.04 3.15 3.11 2c1pB1 PHE 29 HB3 -0.12 -0.05 0.15 -0.04 3.06 3.00 2c1pB1 PHE 29 HD2 -0.09 -0.00 -0.02 -0.04 7.28 7.13 2c1pB1 PHE 29 HE2 -0.01 -0.04 -0.18 -0.04 7.38 7.11 2c1pB1 PHE 29 HZ 0.02 0.01 -0.39 -0.04 7.32 6.92 2c1pB1 THR 30 H 0.01 0.09 -0.17 -0.55 8.28 7.67 2c1pB1 THR 30 HA -0.36 0.09 0.38 -0.75 4.39 3.75 2c1pB1 THR 30 HB -0.05 -0.02 0.03 -0.04 4.32 4.23 2c1pB1 THR 30 HG23 -0.00 0.02 -0.14 -0.04 1.22 1.05 2c1pB1 ASN 31 H 0.01 0.45 -0.63 -0.55 8.53 7.81 2c1pB1 ASN 31 HA -0.15 0.18 0.83 -0.75 4.76 4.87 2c1pB1 ASN 31 HB2 0.01 0.16 0.05 -0.04 2.88 3.05 2c1pB1 ASN 31 HB3 -0.76 -0.02 0.06 -0.04 2.79 2.02 2c1pB1 ASN 31 HD21 -0.03 -0.01 -0.07 -0.04 7.03 6.88 2c1pB1 ASN 31 HD22 -0.08 0.09 -0.04 -0.04 7.74 7.67 2c1pB1 TYR 32 H -0.13 0.39 -0.05 -0.55 8.29 7.95 2c1pB1 TYR 32 HA -0.10 0.10 0.74 -0.75 4.56 4.56 2c1pB1 TYR 32 HB2 -0.10 0.06 -0.09 -0.04 3.06 2.89 2c1pB1 TYR 32 HB3 -0.08 -0.06 0.07 -0.04 2.98 2.87 2c1pB1 TYR 32 HD2 -0.07 0.02 -0.09 -0.04 7.15 6.97 2c1pB1 TYR 32 HE2 0.09 -0.07 -0.04 -0.04 6.85 6.79 2c1pB1 TRP 33 H 0.35 0.06 0.11 -0.55 7.97 7.95 2c1pB1 TRP 33 HA -0.15 0.11 0.47 -0.75 4.62 4.29 2c1pB1 TRP 33 HB2 0.06 -0.04 0.03 -0.04 3.23 3.24 2c1pB1 TRP 33 HB3 0.09 0.03 -0.13 -0.04 3.23 3.17 2c1pB1 TRP 33 HD1 0.16 -0.02 0.04 -0.04 7.22 7.35 2c1pB1 TRP 33 HE1 0.17 0.02 -0.04 -0.04 10.20 10.30 2c1pB1 TRP 33 HE3 0.14 -0.01 -0.51 -0.04 7.59 7.17 2c1pB1 TRP 33 HZ2 0.06 0.01 -0.07 -0.04 7.44 7.40 2c1pB1 TRP 33 HZ3 0.13 0.12 -0.30 -0.04 7.13 7.04 2c1pB1 TRP 33 HH2 0.08 -0.00 -0.19 -0.04 7.19 7.03 2c1pB1 MET 34 H 0.15 0.79 0.44 -0.55 8.47 9.29 2c1pB1 MET 34 HA -0.02 0.17 0.92 -0.75 4.52 4.83 2c1pB1 MET 34 HB2 -0.00 0.04 0.07 -0.04 2.15 2.21 2c1pB1 MET 34 HB3 0.06 -0.04 0.23 -0.04 2.03 2.23 2c1pB1 MET 34 HG2 -0.02 -0.05 -0.03 -0.04 2.63 2.48 2c1pB1 MET 34 HG3 -0.40 0.07 -0.22 -0.04 2.56 1.98 2c1pB1 MET 34 HE3 0.20 0.00 -0.09 -0.04 2.10 2.17 2c1pB1 ASN 35 H -0.15 0.73 0.38 -0.55 8.53 8.95 2c1pB1 ASN 35 HA 0.02 0.21 1.02 -0.75 4.76 5.26 2c1pB1 ASN 35 HB2 -0.16 0.07 0.05 -0.04 2.88 2.80 2c1pB1 ASN 35 HB3 0.09 -0.01 -0.00 -0.04 2.79 2.82 2c1pB1 ASN 35 HD21 0.10 -0.04 -0.10 -0.04 7.03 6.95 2c1pB1 ASN 35 HD22 -0.00 0.23 0.05 -0.04 7.74 7.97 2c1pB1 TRP 36 H -0.22 0.55 0.41 -0.55 7.97 8.17 2c1pB1 TRP 36 HA -0.13 0.30 1.08 -0.75 4.62 5.11 2c1pB1 TRP 36 HB2 -0.27 -0.06 0.09 -0.04 3.23 2.95 2c1pB1 TRP 36 HB3 -0.14 0.04 -0.01 -0.04 3.23 3.07 2c1pB1 TRP 36 HD1 -0.07 -0.01 -0.27 -0.04 7.22 6.82 2c1pB1 TRP 36 HE1 0.02 -0.02 -0.24 -0.04 10.20 9.92 2c1pB1 TRP 36 HE3 0.04 0.11 -0.22 -0.04 7.59 7.47 2c1pB1 TRP 36 HZ2 -0.03 0.04 -0.50 -0.04 7.44 6.91 2c1pB1 TRP 36 HZ3 0.03 0.02 -0.31 -0.04 7.13 6.83 2c1pB1 TRP 36 HH2 -0.03 0.04 -0.47 -0.04 7.19 6.68 2c1pB1 LEU 37 H 0.08 0.99 0.41 -0.55 8.37 9.31 2c1pB1 LEU 37 HA -0.02 0.15 1.15 -0.75 4.35 4.87 2c1pB1 LEU 37 HB2 0.09 -0.03 -0.02 -0.04 1.64 1.64 2c1pB1 LEU 37 HB3 0.24 0.02 0.07 -0.04 1.64 1.92 2c1pB1 LEU 37 HG -0.31 0.02 -0.17 -0.04 1.64 1.13 2c1pB1 LEU 37 HD13 0.32 -0.02 -0.17 -0.04 0.93 1.02 2c1pB1 LEU 37 HD23 -0.19 0.02 -0.49 -0.04 0.89 0.19 2c1pB1 ARG 38 H 0.08 0.45 0.42 -0.55 8.46 8.87 2c1pB1 ARG 38 HA -0.19 0.26 0.97 -0.75 4.34 4.63 2c1pB1 ARG 38 HB2 -0.35 0.01 -0.20 -0.04 1.90 1.32 2c1pB1 ARG 38 HB3 -0.06 -0.05 0.01 -0.04 1.80 1.66 2c1pB1 ARG 38 HG2 -0.10 -0.06 -0.28 -0.04 1.67 1.19 2c1pB1 ARG 38 HG3 -0.65 0.02 -0.14 -0.04 1.67 0.86 2c1pB1 ARG 38 HD2 -0.12 0.14 -0.18 -0.04 3.22 3.02 2c1pB1 ARG 38 HD3 -0.07 -0.05 -0.14 -0.04 3.22 2.92 2c1pB1 GLN 39 H -0.09 0.44 0.12 -0.55 8.47 8.39 2c1pB1 GLN 39 HA 0.09 0.33 0.80 -0.75 4.36 4.82 2c1pB1 GLN 39 HB2 0.26 -0.06 -0.12 -0.04 2.15 2.20 2c1pB1 GLN 39 HB3 0.25 -0.06 0.14 -0.04 2.02 2.30 2c1pB1 GLN 39 HG2 0.11 -0.07 -0.15 -0.04 2.40 2.24 2c1pB1 GLN 39 HG3 0.10 0.27 -0.14 -0.04 2.39 2.58 2c1pB1 GLN 39 HE21 0.02 -0.10 -0.05 -0.04 6.97 6.80 2c1pB1 GLN 39 HE22 0.06 0.29 -0.02 -0.04 7.69 7.98 2c1pB1 ARG 40 H 0.05 0.13 0.04 -0.55 8.46 8.13 2c1pB1 ARG 40 HA 0.03 0.17 0.69 -0.75 4.34 4.48 2c1pB1 ARG 40 HB2 0.05 -0.10 0.07 -0.04 1.90 1.88 2c1pB1 ARG 40 HB3 0.05 0.08 0.12 -0.04 1.80 2.01 2c1pB1 ARG 40 HG2 0.05 0.38 0.02 -0.04 1.67 2.08 2c1pB1 ARG 40 HG3 0.04 -0.18 -0.04 -0.04 1.67 1.44 2c1pB1 ARG 40 HD2 0.07 0.07 0.04 -0.04 3.22 3.36 2c1pB1 ARG 40 HD3 0.06 -0.13 0.00 -0.04 3.22 3.12 2c1pB1 PRO 41 HA 0.06 -0.04 0.43 -0.51 4.44 4.39 2c1pB1 PRO 41 HB2 0.05 0.02 0.16 -0.04 2.28 2.46 2c1pB1 PRO 41 HB3 0.07 0.02 0.10 -0.04 2.02 2.17 2c1pB1 PRO 41 HG2 0.06 0.03 0.09 -0.04 2.03 2.17 2c1pB1 PRO 41 HG3 0.08 0.01 0.08 -0.04 2.03 2.15 2c1pB1 PRO 41 HD2 0.05 0.14 0.20 -0.04 3.68 4.03 2c1pB1 PRO 41 HD3 0.06 0.22 0.17 -0.04 3.65 4.06 2c1pB1 GLY 42 H 0.06 0.11 0.18 -0.55 8.43 8.23 2c1pB1 GLY 42 HA2 0.04 -0.01 0.38 -0.51 4.01 3.91 2c1pB1 GLY 42 HA3 0.04 0.00 0.39 -0.51 4.01 3.94 2c1pB1 GLN 43 H 0.05 0.52 -0.51 -0.55 8.47 7.99 2c1pB1 GLN 43 HA 0.04 0.10 0.72 -0.75 4.36 4.47 2c1pB1 GLN 43 HB2 0.05 0.09 -0.13 -0.04 2.15 2.12 2c1pB1 GLN 43 HB3 0.05 -0.05 0.09 -0.04 2.02 2.07 2c1pB1 GLN 43 HG2 0.04 0.09 -0.09 -0.04 2.40 2.39 2c1pB1 GLN 43 HG3 0.04 -0.03 -0.02 -0.04 2.39 2.34 2c1pB1 GLN 43 HE21 0.03 -0.05 0.02 -0.04 6.97 6.93 2c1pB1 GLN 43 HE22 0.03 0.05 -0.01 -0.04 7.69 7.71 2c1pB1 GLY 44 H 0.05 0.04 0.09 -0.55 8.43 8.07 2c1pB1 GLY 44 HA2 0.04 0.16 0.61 -0.51 4.01 4.31 2c1pB1 GLY 44 HA3 0.05 -0.02 0.38 -0.51 4.01 3.91 2c1pB1 LEU 45 H 0.07 0.09 0.18 -0.55 8.37 8.16 2c1pB1 LEU 45 HA 0.14 0.40 1.01 -0.75 4.35 5.16 2c1pB1 LEU 45 HB2 0.12 -0.05 0.10 -0.04 1.64 1.76 2c1pB1 LEU 45 HB3 0.23 -0.03 -0.03 -0.04 1.64 1.77 2c1pB1 LEU 45 HG 0.05 -0.02 -0.11 -0.04 1.64 1.52 2c1pB1 LEU 45 HD13 -0.02 -0.01 -0.05 -0.04 0.93 0.82 2c1pB1 LEU 45 HD23 0.20 0.03 -0.11 -0.04 0.89 0.98 2c1pB1 ASP 46 H 0.16 0.57 0.38 -0.55 8.40 8.96 2c1pB1 ASP 46 HA 0.20 0.14 0.92 -0.75 4.63 5.14 2c1pB1 ASP 46 HB2 0.17 0.06 0.02 -0.04 2.71 2.91 2c1pB1 ASP 46 HB3 0.26 0.00 -0.15 -0.04 2.70 2.77 2c1pB1 TRP 47 H 0.35 0.17 0.13 -0.55 7.97 8.08 2c1pB1 TRP 47 HA -0.01 0.13 0.81 -0.75 4.62 4.79 2c1pB1 TRP 47 HB2 0.03 0.01 0.06 -0.04 3.23 3.29 2c1pB1 TRP 47 HB3 0.04 -0.02 0.15 -0.04 3.23 3.35 2c1pB1 TRP 47 HD1 -0.06 0.00 -0.06 -0.04 7.22 7.06 2c1pB1 TRP 47 HE1 -0.07 -0.01 -0.08 -0.04 10.20 10.00 2c1pB1 TRP 47 HE3 0.04 -0.03 -0.17 -0.04 7.59 7.39 2c1pB1 TRP 47 HZ2 -0.09 -0.00 -0.21 -0.04 7.44 7.11 2c1pB1 TRP 47 HZ3 0.01 -0.03 -0.27 -0.04 7.13 6.79 2c1pB1 TRP 47 HH2 -0.06 0.04 -0.14 -0.04 7.19 6.98 2c1pB1 ILE 48 H -0.50 0.66 0.45 -0.55 8.25 8.30 2c1pB1 ILE 48 HA -0.89 0.06 0.63 -0.75 4.18 3.23 2c1pB1 ILE 48 HB -0.38 0.08 0.06 -0.04 1.89 1.61 2c1pB1 ILE 48 HG12 -1.58 -0.02 -0.16 -0.04 1.49 -0.30 2c1pB1 ILE 48 HG13 -0.50 0.01 -0.20 -0.04 1.21 0.48 2c1pB1 ILE 48 HG23 -0.49 -0.02 -0.16 -0.04 0.93 0.22 2c1pB1 ILE 48 HD13 -0.08 0.00 -0.27 -0.04 0.88 0.49 2c1pB1 GLY 49 H -1.23 0.38 0.34 -0.55 8.43 7.38 2c1pB1 GLY 49 HA2 -2.17 0.04 0.40 -0.51 4.01 1.77 2c1pB1 GLY 49 HA3 -0.56 0.09 0.64 -0.51 4.01 3.67 2c1pB1 MET 50 H -0.03 0.57 0.37 -0.55 8.47 8.83 2c1pB1 MET 50 HA 0.16 0.29 0.93 -0.75 4.52 5.15 2c1pB1 MET 50 HB2 0.42 -0.00 -0.11 -0.04 2.15 2.41 2c1pB1 MET 50 HB3 0.42 -0.02 -0.18 -0.04 2.03 2.21 2c1pB1 MET 50 HG2 0.37 0.03 0.03 -0.04 2.63 3.01 2c1pB1 MET 50 HG3 0.14 -0.04 -0.18 -0.04 2.56 2.43 2c1pB1 MET 50 HE3 -1.36 -0.01 -0.08 -0.04 2.10 0.61 2c1pB1 ILE 51 H 0.33 0.65 0.38 -0.55 8.25 9.06 2c1pB1 ILE 51 HA 0.39 0.38 1.01 -0.75 4.18 5.20 2c1pB1 ILE 51 HB 0.21 -0.00 -0.24 -0.04 1.89 1.82 2c1pB1 ILE 51 HG12 0.05 -0.13 -0.39 -0.04 1.49 0.98 2c1pB1 ILE 51 HG13 0.13 0.21 -0.29 -0.04 1.21 1.22 2c1pB1 ILE 51 HG23 0.19 0.02 -0.12 -0.04 0.93 0.98 2c1pB1 ILE 51 HD13 0.12 0.02 -0.42 -0.04 0.88 0.56 2c1pB1 HIS 52 H -0.10 0.55 0.17 -0.55 8.41 8.49 2c1pB1 HIS 52 HA -0.49 0.28 0.82 -0.75 4.63 4.49 2c1pB1 HIS 52 HB2 -2.46 0.05 -0.00 -0.04 3.26 0.81 2c1pB1 HIS 52 HB3 -0.78 -0.17 0.19 -0.04 3.20 2.40 2c1pB1 HIS 52 HD2 -2.14 -0.03 -0.12 -0.04 6.97 4.63 2c1pB1 HIS 52 HE1 -0.27 0.35 -0.02 -0.04 7.75 7.77 2c1pB1 PRO 52 HA -0.12 0.03 0.31 -0.51 4.44 4.15 2c1pB1 PRO 52 HB2 -0.55 -0.04 -0.12 -0.04 2.28 1.52 2c1pB1 PRO 52 HB3 -0.82 0.02 -0.05 -0.04 2.02 1.13 2c1pB1 PRO 52 HG2 -0.63 -0.11 0.00 -0.04 2.03 1.25 2c1pB1 PRO 52 HG3 -1.47 0.22 -0.06 -0.04 2.03 0.68 2c1pB1 PRO 52 HD2 -0.71 0.24 0.24 -0.04 3.68 3.41 2c1pB1 PRO 52 HD3 -0.45 0.18 0.10 -0.04 3.65 3.44 2c1pB1 SER 53 H 0.13 0.08 -0.57 -0.55 8.46 7.55 2c1pB1 SER 53 HA -0.03 0.07 0.48 -0.75 4.49 4.26 2c1pB1 SER 53 HB2 -0.05 0.01 0.06 -0.04 3.95 3.92 2c1pB1 SER 53 HB3 0.10 0.26 0.12 -0.04 3.93 4.37 2c1pB1 ASP 54 H -0.08 0.12 0.02 -0.55 8.40 7.92 2c1pB1 ASP 54 HA -0.03 0.24 0.80 -0.75 4.63 4.88 2c1pB1 ASP 54 HB2 -0.05 0.03 0.11 -0.04 2.71 2.77 2c1pB1 ASP 54 HB3 -0.08 0.06 -0.10 -0.04 2.70 2.54 2c1pB1 SER 55 H -0.04 0.26 0.06 -0.55 8.46 8.19 2c1pB1 SER 55 HA 0.01 -0.01 0.18 -0.75 4.49 3.92 2c1pB1 SER 55 HB2 0.02 0.22 -0.08 -0.04 3.95 4.07 2c1pB1 SER 55 HB3 0.04 0.01 0.19 -0.04 3.93 4.13 2c1pB1 GLU 56 H -0.07 -0.02 -0.14 -0.55 8.60 7.83 2c1pB1 GLU 56 HA 0.08 0.14 0.51 -0.75 4.29 4.26 2c1pB1 GLU 56 HB2 -0.06 -0.01 0.03 -0.04 2.09 2.00 2c1pB1 GLU 56 HB3 -0.09 -0.10 0.03 -0.04 1.99 1.79 2c1pB1 GLU 56 HG2 0.16 -0.02 -0.03 -0.04 2.34 2.41 2c1pB1 GLU 56 HG3 0.29 0.04 -0.07 -0.04 2.34 2.56 2c1pB1 THR 57 H 0.18 0.21 0.22 -0.55 8.28 8.34 2c1pB1 THR 57 HA 0.41 0.28 1.13 -0.75 4.39 5.46 2c1pB1 THR 57 HB 0.13 -0.01 -0.04 -0.04 4.32 4.37 2c1pB1 THR 57 HG23 0.13 0.05 -0.27 -0.04 1.22 1.09 2c1pB1 ARG 58 H 0.25 0.55 0.26 -0.55 8.46 8.97 2c1pB1 ARG 58 HA 0.13 0.14 0.84 -0.75 4.34 4.69 2c1pB1 ARG 58 HB2 0.13 -0.05 0.14 -0.04 1.90 2.08 2c1pB1 ARG 58 HB3 0.11 0.03 0.03 -0.04 1.80 1.93 2c1pB1 ARG 58 HG2 0.08 -0.06 -0.28 -0.04 1.67 1.37 2c1pB1 ARG 58 HG3 -0.30 -0.01 -0.08 -0.04 1.67 1.24 2c1pB1 ARG 58 HD2 0.05 -0.00 -0.02 -0.04 3.22 3.21 2c1pB1 ARG 58 HD3 0.14 0.23 -0.11 -0.04 3.22 3.44 2c1pB1 LEU 59 H 0.11 0.20 0.12 -0.55 8.37 8.26 2c1pB1 LEU 59 HA -0.08 0.15 1.14 -0.75 4.35 4.81 2c1pB1 LEU 59 HB2 0.07 -0.04 0.04 -0.04 1.64 1.67 2c1pB1 LEU 59 HB3 0.07 0.11 -0.20 -0.04 1.64 1.57 2c1pB1 LEU 59 HG 0.02 -0.09 -0.18 -0.04 1.64 1.35 2c1pB1 LEU 59 HD13 0.04 0.02 -0.01 -0.04 0.93 0.94 2c1pB1 LEU 59 HD23 -0.06 -0.00 -0.13 -0.04 0.89 0.66 2c1pB1 ASN 60 H -0.04 0.73 0.29 -0.55 8.53 8.97 2c1pB1 ASN 60 HA 0.34 0.02 0.52 -0.75 4.76 4.87 2c1pB1 ASN 60 HB2 0.46 0.09 0.06 -0.04 2.88 3.45 2c1pB1 ASN 60 HB3 0.38 0.06 0.30 -0.04 2.79 3.48 2c1pB1 ASN 60 HD21 0.31 -0.06 0.06 -0.04 7.03 7.29 2c1pB1 ASN 60 HD22 0.46 0.43 0.17 -0.04 7.74 8.76 2c1pB1 GLN 61 H 0.15 0.19 0.25 -0.55 8.47 8.50 2c1pB1 GLN 61 HA 0.09 0.08 0.37 -0.75 4.36 4.14 2c1pB1 GLN 61 HB2 0.08 -0.01 0.19 -0.04 2.15 2.37 2c1pB1 GLN 61 HB3 0.05 0.03 -0.00 -0.04 2.02 2.06 2c1pB1 GLN 61 HG2 0.05 0.01 0.08 -0.04 2.40 2.50 2c1pB1 GLN 61 HG3 0.04 0.00 0.10 -0.04 2.39 2.49 2c1pB1 GLN 61 HE21 0.08 0.02 0.09 -0.04 6.97 7.12 2c1pB1 GLN 61 HE22 0.06 -0.03 0.08 -0.04 7.69 7.77 2c1pB1 LYS 62 H 0.12 0.05 -0.45 -0.55 8.42 7.58 2c1pB1 LYS 62 HA -0.08 0.08 0.40 -0.75 4.32 3.97 2c1pB1 LYS 62 HB2 -0.03 -0.02 0.07 -0.04 1.87 1.86 2c1pB1 LYS 62 HB3 0.05 0.01 0.02 -0.04 1.79 1.82 2c1pB1 LYS 62 HG2 -0.99 0.04 -0.20 -0.04 1.46 0.27 2c1pB1 LYS 62 HG3 -0.29 0.00 0.07 -0.04 1.46 1.20 2c1pB1 LYS 62 HD2 -0.05 -0.02 0.00 -0.04 1.69 1.59 2c1pB1 LYS 62 HD3 0.04 0.00 -0.03 -0.04 1.68 1.66 2c1pB1 LYS 62 HE2 -0.34 0.02 -0.07 -0.04 2.99 2.56 2c1pB1 LYS 62 HE3 -0.16 0.00 -0.02 -0.04 2.99 2.76 2c1pB1 PHE 63 H 0.21 0.65 -0.28 -0.55 8.34 8.36 2c1pB1 PHE 63 HA 0.01 0.21 0.94 -0.75 4.62 5.03 2c1pB1 PHE 63 HB2 -0.03 0.19 0.10 -0.04 3.15 3.37 2c1pB1 PHE 63 HB3 -0.02 -0.10 0.14 -0.04 3.06 3.03 2c1pB1 PHE 63 HD2 0.03 -0.01 -0.02 -0.04 7.28 7.24 2c1pB1 PHE 63 HE2 0.07 0.02 -0.13 -0.04 7.38 7.30 2c1pB1 PHE 63 HZ 0.04 -0.01 -0.15 -0.04 7.32 7.17 2c1pB1 LYS 64 H 0.08 0.33 -0.14 -0.55 8.42 8.14 2c1pB1 LYS 64 HA 0.07 0.07 0.33 -0.75 4.32 4.03 2c1pB1 LYS 64 HB2 0.04 -0.01 0.05 -0.04 1.87 1.91 2c1pB1 LYS 64 HB3 0.06 -0.05 0.14 -0.04 1.79 1.90 2c1pB1 LYS 64 HG2 0.02 0.22 0.12 -0.04 1.46 1.78 2c1pB1 LYS 64 HG3 0.02 -0.01 -0.09 -0.04 1.46 1.33 2c1pB1 LYS 64 HD2 0.02 -0.03 0.00 -0.04 1.69 1.65 2c1pB1 LYS 64 HD3 0.03 -0.07 0.09 -0.04 1.68 1.70 2c1pB1 LYS 64 HE2 0.01 0.10 0.04 -0.04 2.99 3.10 2c1pB1 LYS 64 HE3 0.01 -0.02 -0.00 -0.04 2.99 2.93 2c1pB1 ASP 65 H 0.02 0.10 -0.32 -0.55 8.40 7.65 2c1pB1 ASP 65 HA 0.01 0.20 0.78 -0.75 4.63 4.88 2c1pB1 ASP 65 HB2 -0.00 0.01 -0.02 -0.04 2.71 2.66 2c1pB1 ASP 65 HB3 0.00 0.02 0.10 -0.04 2.70 2.78 2c1pB1 LYS 66 H 0.06 0.43 -0.31 -0.55 8.42 8.04 2c1pB1 LYS 66 HA 0.03 0.23 0.91 -0.75 4.32 4.73 2c1pB1 LYS 66 HB2 0.11 -0.07 0.15 -0.04 1.87 2.02 2c1pB1 LYS 66 HB3 0.22 -0.02 -0.05 -0.04 1.79 1.90 2c1pB1 LYS 66 HG2 0.01 -0.01 -0.11 -0.04 1.46 1.31 2c1pB1 LYS 66 HG3 0.02 -0.02 -0.02 -0.04 1.46 1.40 2c1pB1 LYS 66 HD2 0.09 -0.09 -0.05 -0.04 1.69 1.60 2c1pB1 LYS 66 HD3 0.04 0.05 0.10 -0.04 1.68 1.83 2c1pB1 LYS 66 HE2 0.02 -0.07 -0.20 -0.04 2.99 2.69 2c1pB1 LYS 66 HE3 0.01 0.11 -0.05 -0.04 2.99 3.02 2c1pB1 ALA 67 H 0.09 0.61 0.18 -0.55 8.40 8.72 2c1pB1 ALA 67 HA -0.06 0.40 1.10 -0.75 4.34 5.03 2c1pB1 ALA 67 HB3 -0.07 -0.03 -0.09 -0.04 1.41 1.17 2c1pB1 THR 68 H -0.11 0.48 0.26 -0.55 8.28 8.37 2c1pB1 THR 68 HA -0.03 0.16 0.83 -0.75 4.39 4.60 2c1pB1 THR 68 HB -0.06 -0.07 0.12 -0.04 4.32 4.26 2c1pB1 THR 68 HG23 -0.02 -0.01 -0.19 -0.04 1.22 0.96 2c1pB1 LEU 69 H -0.01 0.18 0.06 -0.55 8.37 8.05 2c1pB1 LEU 69 HA -0.08 0.32 1.04 -0.75 4.35 4.88 2c1pB1 LEU 69 HB2 0.07 -0.02 -0.02 -0.04 1.64 1.63 2c1pB1 LEU 69 HB3 0.13 0.04 -0.06 -0.04 1.64 1.71 2c1pB1 LEU 69 HG -0.06 -0.01 -0.25 -0.04 1.64 1.28 2c1pB1 LEU 69 HD13 0.13 0.00 -0.35 -0.04 0.93 0.67 2c1pB1 LEU 69 HD23 -0.35 0.01 -0.23 -0.04 0.89 0.29 2c1pB1 THR 70 H 0.11 0.60 0.31 -0.55 8.28 8.75 2c1pB1 THR 70 HA 0.09 0.20 0.77 -0.75 4.39 4.70 2c1pB1 THR 70 HB 0.06 -0.03 0.10 -0.04 4.32 4.41 2c1pB1 THR 70 HG23 0.00 0.01 -0.25 -0.04 1.22 0.94 2c1pB1 VAL 71 H 0.14 0.28 0.20 -0.55 8.24 8.31 2c1pB1 VAL 71 HA 0.35 0.24 0.86 -0.75 4.13 4.84 2c1pB1 VAL 71 HB 0.13 -0.03 -0.10 -0.04 2.12 2.08 2c1pB1 VAL 71 HG13 0.29 -0.05 -0.23 -0.04 0.97 0.95 2c1pB1 VAL 71 HG23 0.25 0.04 -0.15 -0.04 0.95 1.05 2c1pB1 ASP 72 H 0.28 0.62 0.14 -0.55 8.40 8.89 2c1pB1 ASP 72 HA 0.13 0.18 0.82 -0.75 4.63 5.01 2c1pB1 ASP 72 HB2 0.25 0.11 -0.03 -0.04 2.71 3.00 2c1pB1 ASP 72 HB3 0.21 -0.03 0.19 -0.04 2.70 3.03 2c1pB1 ARG 73 H 0.13 0.29 0.02 -0.55 8.46 8.34 2c1pB1 ARG 73 HA 0.27 0.04 0.42 -0.75 4.34 4.32 2c1pB1 ARG 73 HB2 0.08 0.01 0.11 -0.04 1.90 2.06 2c1pB1 ARG 73 HB3 0.09 0.03 0.03 -0.04 1.80 1.91 2c1pB1 ARG 73 HG2 0.13 -0.08 0.02 -0.04 1.67 1.69 2c1pB1 ARG 73 HG3 0.14 -0.06 0.03 -0.04 1.67 1.74 2c1pB1 ARG 73 HD2 0.04 -0.07 0.05 -0.04 3.22 3.19 2c1pB1 ARG 73 HD3 0.02 0.37 0.16 -0.04 3.22 3.72 2c1pB1 SER 74 H 0.05 0.05 -0.30 -0.55 8.46 7.72 2c1pB1 SER 74 HA 0.01 0.10 0.39 -0.75 4.49 4.24 2c1pB1 SER 74 HB2 0.02 -0.02 0.02 -0.04 3.95 3.93 2c1pB1 SER 74 HB3 0.01 0.06 0.02 -0.04 3.93 3.98 2c1pB1 SER 75 H -0.01 0.17 -0.18 -0.55 8.46 7.89 2c1pB1 SER 75 HA -0.07 0.25 0.88 -0.75 4.49 4.79 2c1pB1 SER 75 HB2 -0.07 0.03 0.14 -0.04 3.95 4.02 2c1pB1 SER 75 HB3 -0.02 0.01 -0.02 -0.04 3.93 3.86 2c1pB1 SER 76 H -0.13 0.20 -0.37 -0.55 8.46 7.60 2c1pB1 SER 76 HA -0.84 -0.06 0.31 -0.75 4.49 3.14 2c1pB1 SER 76 HB2 -0.88 -0.10 0.24 -0.04 3.95 3.16 2c1pB1 SER 76 HB3 -0.26 -0.01 0.09 -0.04 3.93 3.71 2c1pB1 THR 77 H -0.27 0.25 -0.13 -0.55 8.28 7.58 2c1pB1 THR 77 HA -0.39 0.27 1.09 -0.75 4.39 4.61 2c1pB1 THR 77 HB -0.13 -0.11 0.01 -0.04 4.32 4.04 2c1pB1 THR 77 HG23 -0.64 0.00 -0.24 -0.04 1.22 0.30 2c1pB1 ALA 78 H -0.10 0.75 0.37 -0.55 8.40 8.87 2c1pB1 ALA 78 HA 0.30 0.13 0.96 -0.75 4.34 4.98 2c1pB1 ALA 78 HB3 0.37 0.00 0.07 -0.04 1.41 1.81 2c1pB1 TYR 79 H 0.35 0.74 0.33 -0.55 8.29 9.16 2c1pB1 TYR 79 HA 0.09 0.36 1.15 -0.75 4.56 5.40 2c1pB1 TYR 79 HB2 0.01 -0.10 -0.09 -0.04 3.06 2.83 2c1pB1 TYR 79 HB3 -0.05 0.04 -0.08 -0.04 2.98 2.85 2c1pB1 TYR 79 HD2 0.03 0.04 -0.34 -0.04 7.15 6.84 2c1pB1 TYR 79 HE2 0.02 -0.03 -0.18 -0.04 6.85 6.62 2c1pB1 ILE 80 H -0.29 0.54 0.25 -0.55 8.25 8.20 2c1pB1 ILE 80 HA -0.42 0.28 0.92 -0.75 4.18 4.22 2c1pB1 ILE 80 HB -2.03 -0.00 -0.14 -0.04 1.89 -0.33 2c1pB1 ILE 80 HG12 -0.47 0.02 -0.40 -0.04 1.49 0.60 2c1pB1 ILE 80 HG13 -0.47 0.00 -0.12 -0.04 1.21 0.58 2c1pB1 ILE 80 HG23 -1.28 -0.01 -0.04 -0.04 0.93 -0.44 2c1pB1 ILE 80 HD13 -0.41 -0.01 -0.17 -0.04 0.88 0.25 2c1pB1 GLN 81 H -0.19 0.59 0.30 -0.55 8.47 8.63 2c1pB1 GLN 81 HA -0.16 0.26 1.19 -0.75 4.36 4.90 2c1pB1 GLN 81 HB2 -0.09 -0.06 -0.03 -0.04 2.15 1.92 2c1pB1 GLN 81 HB3 -0.09 -0.03 0.10 -0.04 2.02 1.96 2c1pB1 GLN 81 HG2 -0.07 0.04 -0.28 -0.04 2.40 2.05 2c1pB1 GLN 81 HG3 -0.08 0.04 -0.12 -0.04 2.39 2.19 2c1pB1 GLN 81 HE21 -0.05 -0.02 -0.10 -0.04 6.97 6.76 2c1pB1 GLN 81 HE22 -0.05 0.04 -0.14 -0.04 7.69 7.50 2c1pB1 LEU 82 H -0.14 0.75 0.40 -0.55 8.37 8.83 2c1pB1 LEU 82 HA -0.08 0.45 1.07 -0.75 4.35 5.04 2c1pB1 LEU 82 HB2 -0.13 -0.10 0.08 -0.04 1.64 1.46 2c1pB1 LEU 82 HB3 -0.06 0.04 -0.05 -0.04 1.64 1.53 2c1pB1 LEU 82 HG -0.32 -0.02 -0.19 -0.04 1.64 1.07 2c1pB1 LEU 82 HD13 -0.50 -0.01 -0.13 -0.04 0.93 0.25 2c1pB1 LEU 82 HD23 -0.12 0.02 -0.25 -0.04 0.89 0.50 2c1pB1 SER 82 H -0.02 0.68 0.12 -0.55 8.46 8.70 2c1pB1 SER 82 HA -0.01 0.02 0.16 -0.75 4.49 3.90 2c1pB1 SER 82 HB2 -0.01 -0.02 -0.24 -0.04 3.95 3.64 2c1pB1 SER 82 HB3 -0.01 -0.12 0.18 -0.04 3.93 3.94 2c1pB1 SER 82 H -0.02 0.68 0.12 -0.55 8.46 8.70 2c1pB1 SER 82 HA -0.01 0.02 0.16 -0.75 4.49 3.90 2c1pB1 SER 82 HB2 -0.01 -0.02 -0.24 -0.04 3.95 3.64 2c1pB1 SER 82 HB3 -0.01 -0.12 0.18 -0.04 3.93 3.94 2c1pB1 PRO 82 HA 0.01 0.04 0.33 -0.51 4.44 4.32 2c1pB1 PRO 82 HB2 0.00 0.04 -0.22 -0.04 2.28 2.06 2c1pB1 PRO 82 HB3 -0.02 0.04 -0.17 -0.04 2.02 1.84 2c1pB1 PRO 82 HG2 -0.01 -0.02 -0.22 -0.04 2.03 1.73 2c1pB1 PRO 82 HG3 -0.03 0.03 -0.32 -0.04 2.03 1.67 2c1pB1 PRO 82 HD2 -0.02 0.18 -0.45 -0.04 3.68 3.35 2c1pB1 PRO 82 HD3 -0.03 0.20 -0.51 -0.04 3.65 3.26 2c1pB1 THR 83 H 0.02 0.11 0.16 -0.55 8.28 8.03 2c1pB1 THR 83 HA -0.01 0.22 0.89 -0.75 4.39 4.74 2c1pB1 THR 83 HB -0.01 -0.10 0.22 -0.04 4.32 4.39 2c1pB1 THR 83 HG23 -0.01 0.09 -0.04 -0.04 1.22 1.22 2c1pB1 SER 84 H -0.01 0.20 0.18 -0.55 8.46 8.28 2c1pB1 SER 84 HA -0.00 0.21 0.51 -0.75 4.49 4.45 2c1pB1 SER 84 HB2 -0.03 0.04 0.14 -0.04 3.95 4.05 2c1pB1 SER 84 HB3 -0.04 0.03 0.18 -0.04 3.93 4.06 2c1pB1 GLU 85 H 0.01 0.01 -0.28 -0.55 8.60 7.79 2c1pB1 GLU 85 HA 0.02 0.16 0.50 -0.75 4.29 4.22 2c1pB1 GLU 85 HB2 0.00 -0.04 0.08 -0.04 2.09 2.10 2c1pB1 GLU 85 HB3 0.01 -0.00 -0.01 -0.04 1.99 1.95 2c1pB1 GLU 85 HG2 0.02 0.03 0.02 -0.04 2.34 2.37 2c1pB1 GLU 85 HG3 0.02 0.03 0.12 -0.04 2.34 2.46 2c1pB1 ASP 86 H 0.05 0.40 -0.51 -0.55 8.40 7.80 2c1pB1 ASP 86 HA 0.16 0.18 0.68 -0.75 4.63 4.88 2c1pB1 ASP 86 HB2 0.08 0.09 0.04 -0.04 2.71 2.88 2c1pB1 ASP 86 HB3 0.17 0.01 0.01 -0.04 2.70 2.85 2c1pB1 SER 87 H 0.07 0.23 -0.27 -0.55 8.46 7.94 2c1pB1 SER 87 HA 0.14 0.15 0.49 -0.75 4.49 4.51 2c1pB1 SER 87 HB2 0.06 0.09 0.22 -0.04 3.95 4.28 2c1pB1 SER 87 HB3 0.08 0.00 0.20 -0.04 3.93 4.17 2c1pB1 ALA 88 H 0.19 0.51 0.47 -0.55 8.40 9.02 2c1pB1 ALA 88 HA 0.06 -0.00 0.41 -0.75 4.34 4.05 2c1pB1 ALA 88 HB3 -0.08 0.07 -0.27 -0.04 1.41 1.09 2c1pB1 VAL 89 H -0.02 0.65 0.24 -0.55 8.24 8.56 2c1pB1 VAL 89 HA 0.01 0.21 0.84 -0.75 4.13 4.44 2c1pB1 VAL 89 HB -0.05 0.03 0.16 -0.04 2.12 2.22 2c1pB1 VAL 89 HG13 -0.53 -0.01 -0.27 -0.04 0.97 0.11 2c1pB1 VAL 89 HG23 0.02 -0.01 -0.06 -0.04 0.95 0.86 2c1pB1 TYR 90 H 0.18 0.85 0.36 -0.55 8.29 9.13 2c1pB1 TYR 90 HA 0.07 0.22 0.99 -0.75 4.56 5.09 2c1pB1 TYR 90 HB2 0.06 0.01 0.15 -0.04 3.06 3.24 2c1pB1 TYR 90 HB3 0.19 -0.02 -0.03 -0.04 2.98 3.09 2c1pB1 TYR 90 HD2 -0.00 0.07 -0.10 -0.04 7.15 7.08 2c1pB1 TYR 90 HE2 -0.00 0.06 -0.10 -0.04 6.85 6.76 2c1pB1 TYR 91 H 0.29 0.65 0.24 -0.55 8.29 8.91 2c1pB1 TYR 91 HA 0.13 0.09 0.96 -0.75 4.56 4.99 2c1pB1 TYR 91 HB2 0.12 -0.08 -0.05 -0.04 3.06 3.00 2c1pB1 TYR 91 HB3 0.11 0.06 -0.11 -0.04 2.98 3.00 2c1pB1 TYR 91 HD2 0.28 0.02 -0.25 -0.04 7.15 7.16 2c1pB1 TYR 91 HE2 0.14 0.09 -0.20 -0.04 6.85 6.84 2c1pB1 CYS 92 H -0.16 0.12 0.24 -0.55 8.50 8.16 2c1pB1 CYS 92 HA -1.06 0.38 1.08 -0.75 4.58 4.22 2c1pB1 CYS 92 HB2 -1.20 0.08 0.07 -0.04 2.97 1.88 2c1pB1 CYS 92 HB3 -2.38 0.01 -0.02 -0.04 2.97 0.53 2c1pB1 ALA 93 H -0.56 0.59 0.29 -0.55 8.40 8.18 2c1pB1 ALA 93 HA -0.36 0.12 0.65 -0.75 4.34 3.99 2c1pB1 ALA 93 HB3 -1.31 0.03 -0.12 -0.04 1.41 -0.03 2c1pB1 ARG 94 H -0.17 0.85 0.39 -0.55 8.46 8.99 2c1pB1 ARG 94 HA -0.09 0.18 0.92 -0.75 4.34 4.59 2c1pB1 ARG 94 HB2 0.02 -0.02 0.07 -0.04 1.90 1.92 2c1pB1 ARG 94 HB3 -0.07 -0.00 -0.12 -0.04 1.80 1.57 2c1pB1 ARG 94 HG2 -0.10 0.22 0.04 -0.04 1.67 1.80 2c1pB1 ARG 94 HG3 -0.13 -0.03 -0.16 -0.04 1.67 1.31 2c1pB1 ARG 94 HD2 -0.51 0.05 -0.15 -0.04 3.22 2.57 2c1pB1 ARG 94 HD3 -0.86 -0.03 -0.16 -0.04 3.22 2.14 2c1pB1 ASP 95 H -0.05 0.19 -0.04 -0.55 8.40 7.95 2c1pB1 ASP 95 HA -0.05 0.19 0.82 -0.75 4.63 4.84 2c1pB1 ASP 95 HB2 -0.00 0.02 -0.24 -0.04 2.71 2.44 2c1pB1 ASP 95 HB3 -0.02 -0.04 0.13 -0.04 2.70 2.72 2c1pB1 ASP 96 H -0.11 0.93 0.30 -0.55 8.40 8.97 2c1pB1 ASP 96 HA -0.07 0.19 0.75 -0.75 4.63 4.75 2c1pB1 ASP 96 HB2 -0.51 -0.10 0.21 -0.04 2.71 2.27 2c1pB1 ASP 96 HB3 -0.08 0.09 -0.03 -0.04 2.70 2.64 2c1pB1 TYR 97 H -0.18 0.16 0.16 -0.55 8.29 7.89 2c1pB1 TYR 97 HA 0.03 0.10 0.36 -0.75 4.56 4.30 2c1pB1 TYR 97 HB2 0.06 0.05 0.05 -0.04 3.06 3.18 2c1pB1 TYR 97 HB3 0.05 0.02 0.14 -0.04 2.98 3.15 2c1pB1 TYR 97 HD2 0.11 0.05 -0.07 -0.04 7.15 7.21 2c1pB1 TYR 97 HE2 0.20 0.03 0.02 -0.04 6.85 7.07 2c1pB1 ASP 98 H -0.45 -0.02 -0.31 -0.55 8.40 7.07 2c1pB1 ASP 98 HA 0.14 0.20 0.74 -0.75 4.63 4.95 2c1pB1 ASP 98 HB2 -0.06 -0.06 0.02 -0.04 2.71 2.56 2c1pB1 ASP 98 HB3 -0.11 0.03 -0.02 -0.04 2.70 2.56 2c1pB1 GLY 99 H -0.15 0.28 -0.20 -0.55 8.43 7.82 2c1pB1 GLY 99 HA2 -0.19 0.10 0.30 -0.51 4.01 3.72 2c1pB1 GLY 99 HA3 0.18 0.07 0.30 -0.51 4.01 4.04 2c1pB1 ALA 101 H -0.94 0.26 0.01 -0.55 8.40 7.19 2c1pB1 ALA 101 HA -0.12 0.31 0.84 -0.75 4.34 4.62 2c1pB1 ALA 101 HB3 -0.13 0.01 0.06 -0.04 1.41 1.30 2c1pB1 PHE 102 H 0.10 0.39 0.21 -0.55 8.34 8.48 2c1pB1 PHE 102 HA 0.12 0.22 0.95 -0.75 4.62 5.15 2c1pB1 PHE 102 HB2 -0.09 -0.09 -0.07 -0.04 3.15 2.86 2c1pB1 PHE 102 HB3 0.00 0.08 -0.04 -0.04 3.06 3.06 2c1pB1 PHE 102 HD2 -0.13 0.02 -0.16 -0.04 7.28 6.97 2c1pB1 PHE 102 HE2 -0.17 0.03 -0.11 -0.04 7.38 7.08 2c1pB1 PHE 102 HZ -0.12 0.10 -0.01 -0.04 7.32 7.26 2c1pB1 TRP 103 H 0.37 0.27 0.20 -0.55 7.97 8.26 2c1pB1 TRP 103 HA -0.01 0.15 1.12 -0.75 4.62 5.14 2c1pB1 TRP 103 HB2 -0.05 -0.01 0.08 -0.04 3.23 3.21 2c1pB1 TRP 103 HB3 -0.05 0.16 0.02 -0.04 3.23 3.32 2c1pB1 TRP 103 HD1 -0.08 -0.12 -0.50 -0.04 7.22 6.49 2c1pB1 TRP 103 HE1 -0.08 -0.00 -0.16 -0.04 10.20 9.92 2c1pB1 TRP 103 HE3 -0.55 0.07 -0.11 -0.04 7.59 6.96 2c1pB1 TRP 103 HZ2 -0.05 -0.02 -0.13 -0.04 7.44 7.21 2c1pB1 TRP 103 HZ3 -0.46 -0.00 -0.16 -0.04 7.13 6.47 2c1pB1 TRP 103 HH2 -0.06 -0.03 -0.13 -0.04 7.19 6.93 2c1pB1 GLY 104 H 0.08 0.52 0.33 -0.55 8.43 8.82 2c1pB1 GLY 104 HA2 0.10 0.23 0.68 -0.51 4.01 4.51 2c1pB1 GLY 104 HA3 0.08 -0.08 0.42 -0.51 4.01 3.91 2c1pB1 GLN 105 H 0.11 0.15 0.28 -0.55 8.47 8.47 2c1pB1 GLN 105 HA 0.19 0.12 0.50 -0.75 4.36 4.41 2c1pB1 GLN 105 HB2 0.09 0.00 0.18 -0.04 2.15 2.38 2c1pB1 GLN 105 HB3 0.09 -0.02 0.21 -0.04 2.02 2.26 2c1pB1 GLN 105 HG2 0.08 0.27 -0.28 -0.04 2.40 2.43 2c1pB1 GLN 105 HG3 0.06 -0.02 0.03 -0.04 2.39 2.42 2c1pB1 GLN 105 HE21 0.04 0.17 0.20 -0.04 6.97 7.33 2c1pB1 GLN 105 HE22 0.04 0.00 0.04 -0.04 7.69 7.73 2c1pB1 GLY 106 H 0.16 -0.13 -0.26 -0.55 8.43 7.66 2c1pB1 GLY 106 HA2 -0.08 0.10 0.32 -0.51 4.01 3.84 2c1pB1 GLY 106 HA3 -0.19 0.15 0.51 -0.51 4.01 3.96 2c1pB1 THR 107 H -0.03 0.61 0.27 -0.55 8.28 8.58 2c1pB1 THR 107 HA 0.04 0.22 0.96 -0.75 4.39 4.85 2c1pB1 THR 107 HB 0.14 -0.08 0.14 -0.04 4.32 4.48 2c1pB1 THR 107 HG23 0.05 0.01 -0.27 -0.04 1.22 0.96 2c1pB1 LEU 108 H 0.04 0.15 0.13 -0.55 8.37 8.14 2c1pB1 LEU 108 HA 0.08 0.16 0.74 -0.75 4.35 4.57 2c1pB1 LEU 108 HB2 0.04 0.03 0.05 -0.04 1.64 1.72 2c1pB1 LEU 108 HB3 0.05 -0.07 0.19 -0.04 1.64 1.76 2c1pB1 LEU 108 HG 0.08 -0.02 -0.29 -0.04 1.64 1.37 2c1pB1 LEU 108 HD13 0.09 0.02 -0.10 -0.04 0.93 0.90 2c1pB1 LEU 108 HD23 0.06 -0.00 -0.05 -0.04 0.89 0.85 2c1pB1 VAL 109 H 0.16 0.69 0.38 -0.55 8.24 8.93 2c1pB1 VAL 109 HA 0.06 0.23 1.06 -0.75 4.13 4.73 2c1pB1 VAL 109 HB 0.22 0.06 0.20 -0.04 2.12 2.56 2c1pB1 VAL 109 HG13 -0.01 -0.03 -0.27 -0.04 0.97 0.63 2c1pB1 VAL 109 HG23 -0.10 0.00 -0.21 -0.04 0.95 0.61 2c1pB1 THR 110 H 0.10 0.74 0.30 -0.55 8.28 8.86 2c1pB1 THR 110 HA 0.12 0.10 0.97 -0.75 4.39 4.83 2c1pB1 THR 110 HB 0.22 0.01 0.17 -0.04 4.32 4.68 2c1pB1 THR 110 HG23 0.29 -0.00 -0.12 -0.04 1.22 1.34 2c1pB1 VAL 111 H 0.07 0.16 0.09 -0.55 8.24 8.00 2c1pB1 VAL 111 HA 0.04 0.38 0.88 -0.75 4.13 4.67 2c1pB1 VAL 111 HB 0.02 -0.10 -0.02 -0.04 2.12 1.99 2c1pB1 VAL 111 HG13 -0.01 -0.02 -0.60 -0.04 0.97 0.30 2c1pB1 VAL 111 HG23 0.04 0.01 -0.34 -0.04 0.95 0.62 2c1pB1 SER 112 H -0.01 0.65 0.22 -0.55 8.46 8.78 2c1pB1 SER 112 HA -0.14 -0.01 0.64 -0.75 4.49 4.22 2c1pB1 SER 112 HB2 -0.27 0.02 -0.13 -0.04 3.95 3.53 2c1pB1 SER 112 HB3 -0.44 0.05 -0.10 -0.04 3.93 3.40 2c1pB1 ALA 113 H -0.17 0.11 0.17 -0.55 8.40 7.96 2c1pB1 ALA 113 HA -0.07 0.16 0.69 -0.75 4.34 4.37 2c1pB1 ALA 113 HB3 -0.07 0.00 0.09 -0.04 1.41 1.39 2c1pB1 ALA 114 H -0.37 -0.05 -0.15 -0.55 8.40 7.28 2c1pB1 ALA 114 HA -0.12 -0.01 0.40 -0.75 4.34 3.85 2c1pB1 ALA 114 HB3 -0.52 0.03 0.01 -0.04 1.41 0.89 2c1pB1 LYS 115 H 0.00 0.05 0.11 -0.55 8.42 8.03 2c1pB1 LYS 115 HA 0.11 0.10 0.57 -0.75 4.32 4.34 2c1pB1 LYS 115 HB2 0.05 0.03 0.02 -0.04 1.87 1.93 2c1pB1 LYS 115 HB3 0.07 -0.05 0.13 -0.04 1.79 1.90 2c1pB1 LYS 115 HG2 0.01 0.03 0.03 -0.04 1.46 1.49 2c1pB1 LYS 115 HG3 0.03 -0.03 0.03 -0.04 1.46 1.45 2c1pB1 LYS 115 HD2 0.04 -0.04 0.04 -0.04 1.69 1.70 2c1pB1 LYS 115 HD3 0.04 0.09 -0.10 -0.04 1.68 1.67 2c1pB1 LYS 115 HE2 0.01 0.03 -0.01 -0.04 2.99 2.98 2c1pB1 LYS 115 HE3 0.02 -0.04 0.01 -0.04 2.99 2.93 2c1pB1 THR 116 H 0.13 0.05 0.08 -0.55 8.28 7.99 2c1pB1 THR 116 HA 0.26 0.18 0.31 -0.75 4.39 4.38 2c1pB1 THR 116 HB 0.09 -0.05 0.11 -0.04 4.32 4.43 2c1pB1 THR 116 HG23 0.10 0.05 -0.20 -0.04 1.22 1.13 2c1pB1 THR 117 H 0.30 0.70 0.35 -0.55 8.28 9.08 2c1pB1 THR 117 HA 0.12 0.16 0.93 -0.75 4.39 4.84 2c1pB1 THR 117 HB 0.17 -0.15 0.05 -0.04 4.32 4.35 2c1pB1 THR 117 HG23 0.06 0.05 -0.04 -0.04 1.22 1.25 2c1pB1 PRO 118 HA 0.00 0.03 0.51 -0.51 4.44 4.47 2c1pB1 PRO 118 HB2 0.02 0.07 -0.00 -0.04 2.28 2.33 2c1pB1 PRO 118 HB3 0.10 -0.01 0.07 -0.04 2.02 2.14 2c1pB1 PRO 118 HG2 0.03 0.04 0.05 -0.04 2.03 2.10 2c1pB1 PRO 118 HG3 0.04 0.01 0.06 -0.04 2.03 2.10 2c1pB1 PRO 118 HD2 0.07 0.09 0.24 -0.04 3.68 4.03 2c1pB1 PRO 118 HD3 0.10 0.13 0.10 -0.04 3.65 3.94 2c1pB1 PRO 119 HA 0.02 0.34 0.24 -0.51 4.44 4.52 2c1pB1 PRO 119 HB2 -0.08 -0.02 -0.32 -0.04 2.28 1.82 2c1pB1 PRO 119 HB3 -0.04 -0.02 -0.24 -0.04 2.02 1.68 2c1pB1 PRO 119 HG2 -0.15 -0.01 -0.13 -0.04 2.03 1.70 2c1pB1 PRO 119 HG3 -0.32 -0.02 -0.16 -0.04 2.03 1.48 2c1pB1 PRO 119 HD2 -0.12 0.02 0.11 -0.04 3.68 3.66 2c1pB1 PRO 119 HD3 -0.60 0.12 0.09 -0.04 3.65 3.22 2c1pB1 SER 120 H -0.08 0.79 0.23 -0.55 8.46 8.86 2c1pB1 SER 120 HA -0.20 0.08 0.76 -0.75 4.49 4.38 2c1pB1 SER 120 HB2 -0.22 0.01 0.21 -0.04 3.95 3.91 2c1pB1 SER 120 HB3 -0.56 -0.04 0.02 -0.04 3.93 3.31 2c1pB1 VAL 121 H -0.24 0.19 0.07 -0.55 8.24 7.71 2c1pB1 VAL 121 HA -0.21 0.27 0.92 -0.75 4.13 4.35 2c1pB1 VAL 121 HB -0.12 -0.01 0.03 -0.04 2.12 1.99 2c1pB1 VAL 121 HG13 -0.10 -0.01 -0.25 -0.04 0.97 0.57 2c1pB1 VAL 121 HG23 -0.14 0.02 -0.20 -0.04 0.95 0.59 2c1pB1 TYR 122 H -0.03 0.66 0.36 -0.55 8.29 8.73 2c1pB1 TYR 122 HA 0.03 0.22 0.99 -0.75 4.56 5.05 2c1pB1 TYR 122 HB2 0.04 -0.08 0.11 -0.04 3.06 3.08 2c1pB1 TYR 122 HB3 0.03 0.09 0.03 -0.04 2.98 3.09 2c1pB1 TYR 122 HD2 0.03 0.02 -0.03 -0.04 7.15 7.12 2c1pB1 TYR 122 HE2 0.02 -0.02 -0.05 -0.04 6.85 6.76 2c1pB1 PRO 123 HA 0.13 0.11 0.67 -0.51 4.44 4.84 2c1pB1 PRO 123 HB2 0.12 0.00 0.03 -0.04 2.28 2.38 2c1pB1 PRO 123 HB3 0.11 0.09 0.05 -0.04 2.02 2.24 2c1pB1 PRO 123 HG2 0.10 0.01 0.15 -0.04 2.03 2.25 2c1pB1 PRO 123 HG3 0.11 0.05 0.12 -0.04 2.03 2.27 2c1pB1 PRO 123 HD2 0.21 0.08 0.28 -0.04 3.68 4.21 2c1pB1 PRO 123 HD3 0.16 0.18 0.21 -0.04 3.65 4.15 2c1pB1 LEU 124 H 0.12 0.60 0.32 -0.55 8.37 8.86 2c1pB1 LEU 124 HA 0.06 0.15 0.84 -0.75 4.35 4.65 2c1pB1 LEU 124 HB2 0.09 -0.07 0.10 -0.04 1.64 1.71 2c1pB1 LEU 124 HB3 0.04 -0.00 -0.06 -0.04 1.64 1.58 2c1pB1 LEU 124 HG 0.12 -0.00 -0.41 -0.04 1.64 1.31 2c1pB1 LEU 124 HD13 0.11 -0.03 -0.26 -0.04 0.93 0.71 2c1pB1 LEU 124 HD23 0.07 0.04 -0.10 -0.04 0.89 0.86 2c1pB1 ALA 125 H 0.05 0.26 0.04 -0.55 8.40 8.21 2c1pB1 ALA 125 HA -0.08 0.17 0.93 -0.75 4.34 4.61 2c1pB1 ALA 125 HB3 0.17 -0.02 0.01 -0.04 1.41 1.53 2c1pB1 PRO 126 HA 0.03 0.02 0.43 -0.51 4.44 4.40 2c1pB1 PRO 126 HB2 0.16 -0.05 0.09 -0.04 2.28 2.44 2c1pB1 PRO 126 HB3 0.06 0.06 0.12 -0.04 2.02 2.23 2c1pB1 PRO 126 HG2 0.05 0.03 0.09 -0.04 2.03 2.15 2c1pB1 PRO 126 HG3 -0.06 0.17 0.15 -0.04 2.03 2.25 2c1pB1 PRO 126 HD2 0.13 0.06 0.20 -0.04 3.68 4.03 2c1pB1 PRO 126 HD3 -0.27 0.21 0.28 -0.04 3.65 3.83 2c1pB1 GLY 127 H 0.04 0.13 0.15 -0.55 8.43 8.20 2c1pB1 GLY 127 HA2 0.05 0.20 0.60 -0.51 4.01 4.35 2c1pB1 GLY 127 HA3 0.03 0.01 0.42 -0.51 4.01 3.96 2c1pB1 SER 128 H 0.08 0.41 -0.30 -0.55 8.46 8.10 2c1pB1 SER 128 HA 0.06 0.01 0.22 -0.75 4.49 4.03 2c1pB1 SER 128 HB2 0.04 0.17 0.03 -0.04 3.95 4.15 2c1pB1 SER 128 HB3 0.03 0.05 -0.18 -0.04 3.93 3.79 2c1pB1 ALA 129 H 0.05 0.00 -0.58 -0.55 8.40 7.32 2c1pB1 ALA 129 HA 0.02 0.14 0.99 -0.75 4.34 4.74 2c1pB1 ALA 129 HB3 0.02 0.00 0.06 -0.04 1.41 1.46 2c1pB1 ALA 130 H 0.02 0.19 -0.01 -0.55 8.40 8.05 2c1pB1 ALA 130 HA 0.02 0.00 0.36 -0.75 4.34 3.97 2c1pB1 ALA 130 HB3 0.02 0.02 0.00 -0.04 1.41 1.41 2c1pB1 GLN 131 H 0.02 0.06 0.15 -0.55 8.47 8.16 2c1pB1 GLN 131 HA 0.05 0.19 0.62 -0.75 4.36 4.46 2c1pB1 GLN 131 HB2 0.05 0.07 0.18 -0.04 2.15 2.41 2c1pB1 GLN 131 HB3 0.06 0.11 -0.05 -0.04 2.02 2.10 2c1pB1 GLN 131 HG2 0.03 0.06 -0.09 -0.04 2.40 2.36 2c1pB1 GLN 131 HG3 0.03 -0.15 -0.15 -0.04 2.39 2.08 2c1pB1 GLN 131 HE21 0.01 -0.01 -0.05 -0.04 6.97 6.87 2c1pB1 GLN 131 HE22 0.01 0.03 -0.04 -0.04 7.69 7.65 2c1pB1 THR 132 H 0.02 0.06 0.13 -0.55 8.28 7.94 2c1pB1 THR 132 HA 0.01 0.10 0.38 -0.75 4.39 4.13 2c1pB1 THR 132 HB 0.01 0.02 -0.01 -0.04 4.32 4.30 2c1pB1 THR 132 HG23 0.01 0.01 0.09 -0.04 1.22 1.28 2c1pB1 ASN 133 H 0.02 -0.04 -0.75 -0.55 8.53 7.21 2c1pB1 ASN 133 HA 0.01 0.02 0.56 -0.75 4.76 4.60 2c1pB1 ASN 133 HB2 0.02 0.25 0.04 -0.04 2.88 3.15 2c1pB1 ASN 133 HB3 0.01 -0.10 0.11 -0.04 2.79 2.76 2c1pB1 ASN 133 HD21 0.02 0.03 -0.03 -0.04 7.03 7.00 2c1pB1 ASN 133 HD22 0.03 0.10 0.01 -0.04 7.74 7.84 2c1pB1 SER 134 H 0.01 0.08 0.20 -0.55 8.46 8.20 2c1pB1 SER 134 HA 0.02 0.15 0.59 -0.75 4.49 4.49 2c1pB1 SER 134 HB2 0.01 -0.03 0.11 -0.04 3.95 4.00 2c1pB1 SER 134 HB3 0.01 0.04 0.13 -0.04 3.93 4.07 2c1pB1 MET 135 H 0.01 -0.01 -0.02 -0.55 8.47 7.90 2c1pB1 MET 135 HA 0.01 0.14 0.82 -0.75 4.52 4.73 2c1pB1 MET 135 HB2 -0.01 -0.04 -0.04 -0.04 2.15 2.02 2c1pB1 MET 135 HB3 -0.02 0.06 -0.10 -0.04 2.03 1.93 2c1pB1 MET 135 HG2 -0.00 -0.10 -0.11 -0.04 2.63 2.38 2c1pB1 MET 135 HG3 -0.01 0.03 -0.10 -0.04 2.56 2.44 2c1pB1 MET 135 HE3 -0.03 0.02 -0.31 -0.04 2.10 1.74 2c1pB1 VAL 136 H -0.01 0.72 0.27 -0.55 8.24 8.67 2c1pB1 VAL 136 HA -0.00 0.14 0.92 -0.75 4.13 4.43 2c1pB1 VAL 136 HB 0.05 0.01 0.05 -0.04 2.12 2.18 2c1pB1 VAL 136 HG13 0.03 0.01 -0.10 -0.04 0.97 0.86 2c1pB1 VAL 136 HG23 0.16 0.02 -0.21 -0.04 0.95 0.88 2c1pB1 THR 137 H -0.08 0.17 0.15 -0.55 8.28 7.98 2c1pB1 THR 137 HA -0.19 0.29 1.16 -0.75 4.39 4.90 2c1pB1 THR 137 HB -0.06 -0.04 0.13 -0.04 4.32 4.31 2c1pB1 THR 137 HG23 -0.06 -0.00 -0.13 -0.04 1.22 0.99 2c1pB1 LEU 138 H -0.35 0.67 0.43 -0.55 8.37 8.57 2c1pB1 LEU 138 HA -0.27 0.25 0.92 -0.75 4.35 4.49 2c1pB1 LEU 138 HB2 -0.56 -0.07 0.02 -0.04 1.64 1.00 2c1pB1 LEU 138 HB3 -0.42 0.06 0.23 -0.04 1.64 1.47 2c1pB1 LEU 138 HG -0.65 -0.02 -0.24 -0.04 1.64 0.69 2c1pB1 LEU 138 HD13 -1.13 -0.01 -0.05 -0.04 0.93 -0.30 2c1pB1 LEU 138 HD23 -1.42 0.04 -0.09 -0.04 0.89 -0.62 2c1pB1 GLY 139 H -0.01 0.47 0.40 -0.55 8.43 8.75 2c1pB1 GLY 139 HA2 0.25 0.05 0.58 -0.51 4.01 4.39 2c1pB1 GLY 139 HA3 0.14 0.06 0.50 -0.51 4.01 4.20 2c1pB1 CYS 140 H 0.39 0.55 0.37 -0.55 8.50 9.26 2c1pB1 CYS 140 HA 0.15 0.29 0.99 -0.75 4.58 5.26 2c1pB1 CYS 140 HB2 -0.03 -0.07 0.02 -0.04 2.97 2.85 2c1pB1 CYS 140 HB3 -0.04 0.03 -0.14 -0.04 2.97 2.77 2c1pB1 LEU 141 H 0.13 0.69 0.28 -0.55 8.37 8.92 2c1pB1 LEU 141 HA 0.12 0.09 0.89 -0.75 4.35 4.69 2c1pB1 LEU 141 HB2 0.13 -0.01 -0.00 -0.04 1.64 1.72 2c1pB1 LEU 141 HB3 0.22 0.01 0.18 -0.04 1.64 2.00 2c1pB1 LEU 141 HG 0.18 -0.01 -0.18 -0.04 1.64 1.60 2c1pB1 LEU 141 HD13 0.10 0.01 -0.09 -0.04 0.93 0.91 2c1pB1 LEU 141 HD23 0.16 -0.00 -0.06 -0.04 0.89 0.95 2c1pB1 VAL 142 H 0.09 0.83 0.33 -0.55 8.24 8.94 2c1pB1 VAL 142 HA -0.05 0.16 0.72 -0.75 4.13 4.21 2c1pB1 VAL 142 HB 0.09 0.00 0.15 -0.04 2.12 2.32 2c1pB1 VAL 142 HG13 -0.15 -0.01 -0.21 -0.04 0.97 0.56 2c1pB1 VAL 142 HG23 -0.05 -0.00 -0.27 -0.04 0.95 0.58 2c1pB1 LYS 143 H -0.05 0.72 0.16 -0.55 8.42 8.70 2c1pB1 LYS 143 HA 0.11 0.09 1.10 -0.75 4.32 4.87 2c1pB1 LYS 143 HB2 0.13 -0.06 -0.08 -0.04 1.87 1.81 2c1pB1 LYS 143 HB3 0.07 0.09 0.10 -0.04 1.79 2.01 2c1pB1 LYS 143 HG2 0.08 0.05 -0.21 -0.04 1.46 1.35 2c1pB1 LYS 143 HG3 0.07 -0.05 0.02 -0.04 1.46 1.46 2c1pB1 LYS 143 HD2 0.15 -0.03 -0.05 -0.04 1.69 1.72 2c1pB1 LYS 143 HD3 0.24 0.02 -0.05 -0.04 1.68 1.85 2c1pB1 LYS 143 HE2 0.07 -0.02 -0.04 -0.04 2.99 2.97 2c1pB1 LYS 143 HE3 0.07 0.02 -0.05 -0.04 2.99 2.99 2c1pB1 GLY 144 H 0.04 0.16 0.21 -0.55 8.43 8.30 2c1pB1 GLY 144 HA2 -0.00 -0.00 0.32 -0.51 4.01 3.82 2c1pB1 GLY 144 HA3 0.03 0.01 0.39 -0.51 4.01 3.94 2c1pB1 TYR 145 H -0.14 0.44 0.18 -0.55 8.29 8.21 2c1pB1 TYR 145 HA -0.04 0.43 0.75 -0.75 4.56 4.95 2c1pB1 TYR 145 HB2 -0.55 0.09 0.01 -0.04 3.06 2.56 2c1pB1 TYR 145 HB3 -0.21 -0.07 -0.25 -0.04 2.98 2.40 2c1pB1 TYR 145 HD2 -0.07 0.12 -0.39 -0.04 7.15 6.78 2c1pB1 TYR 145 HE2 -0.11 -0.05 -0.19 -0.04 6.85 6.46 2c1pB1 PHE 146 H 0.23 0.65 0.25 -0.55 8.34 8.92 2c1pB1 PHE 146 HA 0.33 -0.11 0.38 -0.75 4.62 4.46 2c1pB1 PHE 146 HB2 0.07 0.07 -0.21 -0.04 3.15 3.04 2c1pB1 PHE 146 HB3 0.11 0.12 -0.06 -0.04 3.06 3.18 2c1pB1 PHE 146 HD2 0.09 0.02 -0.23 -0.04 7.28 7.11 2c1pB1 PHE 146 HE2 0.05 -0.03 -0.11 -0.04 7.38 7.25 2c1pB1 PHE 146 HZ 0.07 -0.04 -0.08 -0.04 7.32 7.23 2c1pB1 PRO 147 HA -1.23 0.06 0.29 -0.51 4.44 3.05 2c1pB1 PRO 147 HB2 -0.38 0.02 0.12 -0.04 2.28 2.00 2c1pB1 PRO 147 HB3 -0.85 0.03 0.05 -0.04 2.02 1.21 2c1pB1 PRO 147 HG2 -0.13 0.16 -0.15 -0.04 2.03 1.87 2c1pB1 PRO 147 HG3 -0.15 0.01 0.03 -0.04 2.03 1.87 2c1pB1 PRO 147 HD2 0.00 0.03 0.33 -0.04 3.68 3.99 2c1pB1 PRO 147 HD3 -0.04 0.08 0.06 -0.04 3.65 3.71 2c1pB1 ALA 148 H -0.34 0.07 0.08 -0.55 8.40 7.67 2c1pB1 ALA 148 HA -0.05 0.09 0.51 -0.75 4.34 4.14 2c1pB1 ALA 148 HB3 -0.76 -0.01 0.04 -0.04 1.41 0.64 2c1pB1 PRO 149 HA -0.01 0.01 0.34 -0.51 4.44 4.27 2c1pB1 PRO 149 HB2 -0.04 0.10 0.16 -0.04 2.28 2.46 2c1pB1 PRO 149 HB3 -0.06 -0.02 0.06 -0.04 2.02 1.97 2c1pB1 PRO 149 HG2 -0.05 0.05 -0.17 -0.04 2.03 1.81 2c1pB1 PRO 149 HG3 -0.04 0.02 -0.01 -0.04 2.03 1.95 2c1pB1 PRO 149 HD2 -0.07 0.04 0.28 -0.04 3.68 3.89 2c1pB1 PRO 149 HD3 -0.07 0.11 -0.01 -0.04 3.65 3.65 2c1pB1 VAL 150 H -0.10 0.25 0.22 -0.55 8.24 8.06 2c1pB1 VAL 150 HA -0.08 0.29 0.90 -0.75 4.13 4.48 2c1pB1 VAL 150 HB -0.25 0.06 -0.03 -0.04 2.12 1.85 2c1pB1 VAL 150 HG13 -0.76 -0.03 -0.24 -0.04 0.97 -0.09 2c1pB1 VAL 150 HG23 -0.33 -0.04 -0.23 -0.04 0.95 0.31 2c1pB1 THR 151 H -0.10 0.57 0.37 -0.55 8.28 8.57 2c1pB1 THR 151 HA -0.07 0.18 1.00 -0.75 4.39 4.74 2c1pB1 THR 151 HB -0.07 -0.04 0.13 -0.04 4.32 4.30 2c1pB1 THR 151 HG23 -0.05 0.00 -0.11 -0.04 1.22 1.02 2c1pB1 VAL 152 H -0.07 0.23 0.16 -0.55 8.24 8.01 2c1pB1 VAL 152 HA -0.19 0.41 1.15 -0.75 4.13 4.76 2c1pB1 VAL 152 HB -0.07 -0.01 0.03 -0.04 2.12 2.02 2c1pB1 VAL 152 HG13 -0.39 -0.01 -0.22 -0.04 0.97 0.31 2c1pB1 VAL 152 HG23 -0.11 0.00 -0.24 -0.04 0.95 0.56 2c1pB1 THR 153 H -0.26 0.48 0.36 -0.55 8.28 8.30 2c1pB1 THR 153 HA -0.03 0.26 0.86 -0.75 4.39 4.72 2c1pB1 THR 153 HB -0.01 -0.14 0.05 -0.04 4.32 4.17 2c1pB1 THR 153 HG23 -0.04 0.03 -0.21 -0.04 1.22 0.96 2c1pB1 TRP 154 H 0.17 0.34 0.18 -0.55 7.97 8.13 2c1pB1 TRP 154 HA -0.02 0.27 1.07 -0.75 4.62 5.19 2c1pB1 TRP 154 HB2 -0.03 0.24 0.12 -0.04 3.23 3.52 2c1pB1 TRP 154 HB3 -0.02 -0.00 -0.05 -0.04 3.23 3.11 2c1pB1 TRP 154 HD1 -0.04 0.05 -0.21 -0.04 7.22 6.98 2c1pB1 TRP 154 HE1 -0.03 -0.00 -0.32 -0.04 10.20 9.81 2c1pB1 TRP 154 HE3 -0.03 -0.04 -0.36 -0.04 7.59 7.12 2c1pB1 TRP 154 HZ2 -0.01 0.07 -0.23 -0.04 7.44 7.24 2c1pB1 TRP 154 HZ3 -0.05 0.04 -0.28 -0.04 7.13 6.80 2c1pB1 TRP 154 HH2 -0.04 0.02 -0.38 -0.04 7.19 6.75 2c1pB1 ASN 155 H 0.14 0.83 0.29 -0.55 8.53 9.24 2c1pB1 ASN 155 HA 0.08 0.08 0.31 -0.75 4.76 4.47 2c1pB1 ASN 155 HB2 0.14 -0.01 -0.22 -0.04 2.88 2.74 2c1pB1 ASN 155 HB3 0.08 0.05 0.20 -0.04 2.79 3.08 2c1pB1 ASN 155 HD21 0.13 0.51 0.14 -0.04 7.03 7.76 2c1pB1 ASN 155 HD22 0.09 -0.03 -0.00 -0.04 7.74 7.76 2c1pB1 SER 156 H 0.00 0.10 -0.37 -0.55 8.46 7.65 2c1pB1 SER 156 HA -0.01 0.02 0.15 -0.75 4.49 3.89 2c1pB1 SER 156 HB2 0.02 0.18 0.01 -0.04 3.95 4.11 2c1pB1 SER 156 HB3 -0.00 0.02 0.11 -0.04 3.93 4.02 2c1pB1 GLY 157 H 0.05 0.08 -0.32 -0.55 8.43 7.70 2c1pB1 GLY 157 HA2 0.04 -0.01 0.25 -0.51 4.01 3.78 2c1pB1 GLY 157 HA3 0.02 0.14 0.52 -0.51 4.01 4.18 2c1pB1 SER 158 H 0.06 0.35 -0.44 -0.55 8.46 7.88 2c1pB1 SER 158 HA 0.03 0.06 0.48 -0.75 4.49 4.31 2c1pB1 SER 158 HB2 0.04 0.08 0.08 -0.04 3.95 4.11 2c1pB1 SER 158 HB3 0.06 -0.03 0.08 -0.04 3.93 4.00 2c1pB1 LEU 159 H 0.11 0.41 -0.15 -0.55 8.37 8.19 2c1pB1 LEU 159 HA 0.02 0.11 0.76 -0.75 4.35 4.49 2c1pB1 LEU 159 HB2 0.19 -0.09 -0.06 -0.04 1.64 1.64 2c1pB1 LEU 159 HB3 0.00 0.04 -0.08 -0.04 1.64 1.56 2c1pB1 LEU 159 HG -0.04 0.06 -0.07 -0.04 1.64 1.54 2c1pB1 LEU 159 HD13 0.04 0.04 -0.25 -0.04 0.93 0.72 2c1pB1 LEU 159 HD23 0.02 -0.02 -0.14 -0.04 0.89 0.71 2c1pB1 SER 160 H -0.00 0.10 0.04 -0.55 8.46 8.06 2c1pB1 SER 160 HA 0.03 0.15 0.86 -0.75 4.49 4.78 2c1pB1 SER 160 HB2 -0.01 -0.10 0.10 -0.04 3.95 3.90 2c1pB1 SER 160 HB3 0.00 -0.01 0.01 -0.04 3.93 3.89 2c1pB1 SER 161 H -0.03 0.05 0.17 -0.55 8.46 8.09 2c1pB1 SER 161 HA -0.08 0.10 0.63 -0.75 4.49 4.40 2c1pB1 SER 161 HB2 -0.04 0.02 0.12 -0.04 3.95 4.00 2c1pB1 SER 161 HB3 -0.06 -0.00 0.10 -0.04 3.93 3.93 2c1pB1 GLY 162 H -0.15 0.14 0.18 -0.55 8.43 8.06 2c1pB1 GLY 162 HA2 -0.17 -0.00 0.32 -0.51 4.01 3.65 2c1pB1 GLY 162 HA3 -0.15 0.18 0.57 -0.51 4.01 4.10 2c1pB1 VAL 163 H -0.22 0.12 -0.18 -0.55 8.24 7.41 2c1pB1 VAL 163 HA -0.25 0.36 1.11 -0.75 4.13 4.59 2c1pB1 VAL 163 HB -0.06 0.16 0.05 -0.04 2.12 2.23 2c1pB1 VAL 163 HG13 0.14 -0.01 -0.20 -0.04 0.97 0.86 2c1pB1 VAL 163 HG23 -0.15 0.02 -0.33 -0.04 0.95 0.45 2c1pB1 HIS 164 H -0.07 0.58 0.20 -0.55 8.41 8.58 2c1pB1 HIS 164 HA -0.21 0.17 0.83 -0.75 4.63 4.66 2c1pB1 HIS 164 HB2 -0.23 -0.05 0.12 -0.04 3.26 3.06 2c1pB1 HIS 164 HB3 -0.78 0.01 -0.03 -0.04 3.20 2.36 2c1pB1 HIS 164 HD2 -0.04 -0.01 -0.16 -0.04 6.97 6.71 2c1pB1 HIS 164 HE1 -0.05 -0.02 -0.03 -0.04 7.75 7.61 2c1pB1 THR 165 H -0.08 0.25 0.05 -0.55 8.28 7.95 2c1pB1 THR 165 HA 0.05 0.14 1.07 -0.75 4.39 4.90 2c1pB1 THR 165 HB 0.01 -0.02 0.19 -0.04 4.32 4.46 2c1pB1 THR 165 HG23 0.05 0.02 -0.06 -0.04 1.22 1.19 2c1pB1 PHE 166 H 0.15 0.36 0.19 -0.55 8.34 8.49 2c1pB1 PHE 166 HA 0.06 0.07 0.51 -0.75 4.62 4.50 2c1pB1 PHE 166 HB2 0.07 -0.11 0.15 -0.04 3.15 3.22 2c1pB1 PHE 166 HB3 0.05 0.10 0.08 -0.04 3.06 3.25 2c1pB1 PHE 166 HD2 0.04 0.03 -0.11 -0.04 7.28 7.21 2c1pB1 PHE 166 HE2 -0.01 -0.02 -0.07 -0.04 7.38 7.25 2c1pB1 PHE 166 HZ -0.05 -0.02 -0.06 -0.04 7.32 7.16 2c1pB1 PRO 167 HA 0.10 0.01 0.52 -0.51 4.44 4.55 2c1pB1 PRO 167 HB2 0.11 0.03 0.04 -0.04 2.28 2.42 2c1pB1 PRO 167 HB3 0.09 0.01 0.13 -0.04 2.02 2.21 2c1pB1 PRO 167 HG2 0.09 0.02 0.10 -0.04 2.03 2.20 2c1pB1 PRO 167 HG3 0.07 0.05 0.12 -0.04 2.03 2.24 2c1pB1 PRO 167 HD2 0.24 0.07 0.22 -0.04 3.68 4.16 2c1pB1 PRO 167 HD3 0.12 0.13 0.25 -0.04 3.65 4.11 2c1pB1 ALA 168 H 0.12 0.03 0.19 -0.55 8.40 8.19 2c1pB1 ALA 168 HA 0.17 0.25 0.61 -0.75 4.34 4.61 2c1pB1 ALA 168 HB3 0.18 -0.03 0.01 -0.04 1.41 1.54 2c1pB1 VAL 169 H 0.12 0.53 0.38 -0.55 8.24 8.72 2c1pB1 VAL 169 HA 0.10 0.14 0.91 -0.75 4.13 4.53 2c1pB1 VAL 169 HB 0.04 -0.00 0.14 -0.04 2.12 2.26 2c1pB1 VAL 169 HG13 0.01 -0.01 -0.16 -0.04 0.97 0.77 2c1pB1 VAL 169 HG23 0.06 0.03 -0.12 -0.04 0.95 0.88 2c1pB1 LEU 170 H 0.03 0.18 0.10 -0.55 8.37 8.14 2c1pB1 LEU 170 HA -0.38 0.19 0.61 -0.75 4.35 4.01 2c1pB1 LEU 170 HB2 -0.26 -0.02 0.01 -0.04 1.64 1.34 2c1pB1 LEU 170 HB3 -0.10 0.00 0.17 -0.04 1.64 1.68 2c1pB1 LEU 170 HG -0.21 -0.01 -0.07 -0.04 1.64 1.31 2c1pB1 LEU 170 HD13 -0.14 0.01 -0.30 -0.04 0.93 0.46 2c1pB1 LEU 170 HD23 -0.92 0.06 -0.35 -0.04 0.89 -0.37 2c1pB1 GLN 171 H -0.16 0.94 0.30 -0.55 8.47 9.01 2c1pB1 GLN 171 HA -0.07 0.07 0.87 -0.75 4.36 4.48 2c1pB1 GLN 171 HB2 -0.03 0.00 -0.29 -0.04 2.15 1.79 2c1pB1 GLN 171 HB3 -0.04 0.04 0.04 -0.04 2.02 2.02 2c1pB1 GLN 171 HG2 -0.03 -0.01 -0.11 -0.04 2.40 2.20 2c1pB1 GLN 171 HG3 -0.03 -0.01 0.04 -0.04 2.39 2.36 2c1pB1 GLN 171 HE21 -0.01 -0.00 -0.04 -0.04 6.97 6.88 2c1pB1 GLN 171 HE22 -0.01 0.01 -0.02 -0.04 7.69 7.62 2c1pB1 SER 172 H -0.06 0.15 0.14 -0.55 8.46 8.14 2c1pB1 SER 172 HA -0.07 0.01 0.38 -0.75 4.49 4.06 2c1pB1 SER 172 HB2 -0.05 0.18 -0.01 -0.04 3.95 4.03 2c1pB1 SER 172 HB3 -0.05 0.02 0.21 -0.04 3.93 4.06 2c1pB1 ASP 173 H -0.13 0.07 -0.12 -0.55 8.40 7.68 2c1pB1 ASP 173 HA -0.22 0.03 0.32 -0.75 4.63 3.99 2c1pB1 ASP 173 HB2 -0.14 0.33 -0.13 -0.04 2.71 2.72 2c1pB1 ASP 173 HB3 -0.27 -0.04 0.14 -0.04 2.70 2.49 2c1pB1 LEU 174 H -0.15 0.40 -0.67 -0.55 8.37 7.39 2c1pB1 LEU 174 HA -0.06 0.24 0.93 -0.75 4.35 4.71 2c1pB1 LEU 174 HB2 -0.07 0.02 0.01 -0.04 1.64 1.56 2c1pB1 LEU 174 HB3 -0.04 -0.03 0.01 -0.04 1.64 1.54 2c1pB1 LEU 174 HG -0.09 -0.00 -0.22 -0.04 1.64 1.29 2c1pB1 LEU 174 HD13 -0.01 0.00 -0.07 -0.04 0.93 0.81 2c1pB1 LEU 174 HD23 -0.03 0.05 -0.25 -0.04 0.89 0.63 2c1pB1 TYR 175 H -0.08 0.80 0.32 -0.55 8.29 8.77 2c1pB1 TYR 175 HA -0.19 0.28 0.94 -0.75 4.56 4.83 2c1pB1 TYR 175 HB2 -1.48 0.07 -0.03 -0.04 3.06 1.58 2c1pB1 TYR 175 HB3 -0.67 -0.04 -0.09 -0.04 2.98 2.15 2c1pB1 TYR 175 HD2 -0.02 0.11 -0.23 -0.04 7.15 6.97 2c1pB1 TYR 175 HE2 -0.05 -0.01 -0.07 -0.04 6.85 6.67 2c1pB1 THR 176 H 0.01 0.44 0.37 -0.55 8.28 8.56 2c1pB1 THR 176 HA 0.10 0.28 1.00 -0.75 4.39 5.01 2c1pB1 THR 176 HB 0.03 0.01 0.11 -0.04 4.32 4.43 2c1pB1 THR 176 HG23 0.08 0.00 -0.17 -0.04 1.22 1.09 2c1pB1 LEU 177 H 0.22 0.77 0.35 -0.55 8.37 9.17 2c1pB1 LEU 177 HA 0.17 0.15 0.69 -0.75 4.35 4.60 2c1pB1 LEU 177 HB2 0.23 -0.03 -0.11 -0.04 1.64 1.69 2c1pB1 LEU 177 HB3 0.32 -0.05 -0.06 -0.04 1.64 1.81 2c1pB1 LEU 177 HG 0.17 0.34 0.03 -0.04 1.64 2.14 2c1pB1 LEU 177 HD13 0.10 -0.06 -0.06 -0.04 0.93 0.87 2c1pB1 LEU 177 HD23 0.08 -0.04 -0.42 -0.04 0.89 0.47 2c1pB1 SER 178 H 0.24 0.27 0.22 -0.55 8.46 8.63 2c1pB1 SER 178 HA 0.16 0.26 1.09 -0.75 4.49 5.25 2c1pB1 SER 178 HB2 0.18 0.03 0.09 -0.04 3.95 4.21 2c1pB1 SER 178 HB3 0.11 -0.02 -0.06 -0.04 3.93 3.92 2c1pB1 SER 179 H 0.27 0.45 0.35 -0.55 8.46 8.98 2c1pB1 SER 179 HA 0.25 0.27 1.04 -0.75 4.49 5.30 2c1pB1 SER 179 HB2 0.18 0.03 -0.13 -0.04 3.95 3.98 2c1pB1 SER 179 HB3 0.30 -0.07 0.02 -0.04 3.93 4.15 2c1pB1 SER 180 H 0.16 0.65 0.40 -0.55 8.46 9.12 2c1pB1 SER 180 HA 0.05 0.30 1.25 -0.75 4.49 5.34 2c1pB1 SER 180 HB2 0.02 0.07 0.13 -0.04 3.95 4.13 2c1pB1 SER 180 HB3 0.22 -0.05 -0.00 -0.04 3.93 4.06 2c1pB1 VAL 181 H -0.39 0.65 0.35 -0.55 8.24 8.30 2c1pB1 VAL 181 HA -0.44 0.37 0.76 -0.75 4.13 4.06 2c1pB1 VAL 181 HB -1.87 0.00 -0.21 -0.04 2.12 -0.00 2c1pB1 VAL 181 HG13 -1.41 -0.02 -0.18 -0.04 0.97 -0.67 2c1pB1 VAL 181 HG23 -0.53 0.01 -0.23 -0.04 0.95 0.16 2c1pB1 THR 182 H -0.25 0.42 0.24 -0.55 8.28 8.14 2c1pB1 THR 182 HA -0.19 0.36 1.22 -0.75 4.39 5.02 2c1pB1 THR 182 HB -0.11 -0.05 0.12 -0.04 4.32 4.25 2c1pB1 THR 182 HG23 -0.06 -0.02 -0.23 -0.04 1.22 0.87 2c1pB1 VAL 183 H -0.12 0.65 0.37 -0.55 8.24 8.59 2c1pB1 VAL 183 HA -0.05 0.16 0.85 -0.75 4.13 4.34 2c1pB1 VAL 183 HB 0.00 0.00 0.09 -0.04 2.12 2.17 2c1pB1 VAL 183 HG13 -0.12 -0.01 -0.29 -0.04 0.97 0.52 2c1pB1 VAL 183 HG23 0.01 0.05 -0.11 -0.04 0.95 0.86 2c1pB1 PRO 184 HA 0.02 0.18 0.69 -0.51 4.44 4.82 2c1pB1 PRO 184 HB2 0.02 -0.10 0.11 -0.04 2.28 2.27 2c1pB1 PRO 184 HB3 0.01 0.07 0.15 -0.04 2.02 2.20 2c1pB1 PRO 184 HG2 0.03 -0.03 0.08 -0.04 2.03 2.07 2c1pB1 PRO 184 HG3 0.01 0.08 0.08 -0.04 2.03 2.16 2c1pB1 PRO 184 HD2 -0.00 0.13 0.25 -0.04 3.68 4.02 2c1pB1 PRO 184 HD3 -0.01 0.15 0.14 -0.04 3.65 3.89 2c1pB1 SER 185 H 0.04 0.57 0.34 -0.55 8.46 8.87 2c1pB1 SER 185 HA 0.13 0.15 0.46 -0.75 4.49 4.47 2c1pB1 SER 185 HB2 0.05 0.00 0.09 -0.04 3.95 4.06 2c1pB1 SER 185 HB3 0.06 0.13 0.06 -0.04 3.93 4.14 2c1pB1 SER 186 H 0.04 0.01 -0.27 -0.55 8.46 7.68 2c1pB1 SER 186 HA 0.02 0.15 0.49 -0.75 4.49 4.39 2c1pB1 SER 186 HB2 0.01 0.02 0.08 -0.04 3.95 4.02 2c1pB1 SER 186 HB3 0.01 -0.01 0.05 -0.04 3.93 3.94 2c1pB1 THR 187 H 0.07 0.39 -0.44 -0.55 8.28 7.75 2c1pB1 THR 187 HA 0.05 0.15 0.81 -0.75 4.39 4.64 2c1pB1 THR 187 HB 0.08 0.11 0.06 -0.04 4.32 4.54 2c1pB1 THR 187 HG23 0.08 0.00 -0.12 -0.04 1.22 1.13 2c1pB1 TRP 188 H 0.23 0.38 0.04 -0.55 7.97 8.07 2c1pB1 TRP 188 HA 0.01 0.20 0.88 -0.75 4.62 4.95 2c1pB1 TRP 188 HB2 -0.01 -0.01 -0.09 -0.04 3.23 3.08 2c1pB1 TRP 188 HB3 -0.02 -0.00 0.01 -0.04 3.23 3.18 2c1pB1 TRP 188 HD1 0.03 0.06 0.08 -0.04 7.22 7.35 2c1pB1 TRP 188 HE1 0.05 0.42 0.16 -0.04 10.20 10.78 2c1pB1 TRP 188 HE3 -0.01 -0.01 -0.25 -0.04 7.59 7.28 2c1pB1 TRP 188 HZ2 0.03 0.03 -0.46 -0.04 7.44 6.99 2c1pB1 TRP 188 HZ3 0.00 -0.03 -0.04 -0.04 7.13 7.03 2c1pB1 TRP 188 HH2 0.02 -0.08 0.01 -0.04 7.19 7.09 2c1pB1 PRO 189 HA -1.16 0.16 0.33 -0.51 4.44 3.26 2c1pB1 PRO 189 HB2 -0.72 0.03 0.09 -0.04 2.28 1.64 2c1pB1 PRO 189 HB3 -2.25 0.02 0.09 -0.04 2.02 -0.16 2c1pB1 PRO 189 HG2 -0.42 0.03 -0.11 -0.04 2.03 1.48 2c1pB1 PRO 189 HG3 -0.62 0.02 0.04 -0.04 2.03 1.43 2c1pB1 PRO 189 HD2 -0.31 0.11 0.25 -0.04 3.68 3.70 2c1pB1 PRO 189 HD3 -0.73 0.08 0.21 -0.04 3.65 3.18 2c1pB1 SER 190 H -0.15 0.16 -0.36 -0.55 8.46 7.57 2c1pB1 SER 190 HA -0.10 0.00 0.32 -0.75 4.49 3.96 2c1pB1 SER 190 HB2 -0.04 -0.07 0.03 -0.04 3.95 3.84 2c1pB1 SER 190 HB3 -0.06 -0.01 -0.04 -0.04 3.93 3.78 2c1pB1 GLU 191 H 0.01 0.49 -0.09 -0.55 8.60 8.46 2c1pB1 GLU 191 HA 0.03 0.06 0.88 -0.75 4.29 4.51 2c1pB1 GLU 191 HB2 0.09 0.09 0.07 -0.04 2.09 2.30 2c1pB1 GLU 191 HB3 0.06 -0.08 0.06 -0.04 1.99 1.99 2c1pB1 GLU 191 HG2 0.02 0.01 -0.17 -0.04 2.34 2.16 2c1pB1 GLU 191 HG3 0.03 0.08 0.00 -0.04 2.34 2.42 2c1pB1 THR 192 H 0.07 0.07 0.09 -0.55 8.28 7.97 2c1pB1 THR 192 HA 0.18 0.12 0.42 -0.75 4.39 4.36 2c1pB1 THR 192 HB 0.09 -0.04 0.07 -0.04 4.32 4.40 2c1pB1 THR 192 HG23 0.12 -0.02 -0.18 -0.04 1.22 1.10 2c1pB1 VAL 193 H 0.33 0.26 0.19 -0.55 8.24 8.47 2c1pB1 VAL 193 HA 0.21 0.12 0.84 -0.75 4.13 4.55 2c1pB1 VAL 193 HB 0.14 0.04 0.17 -0.04 2.12 2.43 2c1pB1 VAL 193 HG13 0.06 -0.02 -0.19 -0.04 0.97 0.78 2c1pB1 VAL 193 HG23 0.18 0.06 -0.20 -0.04 0.95 0.95 2c1pB1 THR 194 H 0.25 0.17 0.10 -0.55 8.28 8.24 2c1pB1 THR 194 HA 0.16 0.33 1.02 -0.75 4.39 5.14 2c1pB1 THR 194 HB 0.06 -0.08 -0.04 -0.04 4.32 4.22 2c1pB1 THR 194 HG23 -0.01 0.04 -0.42 -0.04 1.22 0.79 2c1pB1 CYS 195 H -0.20 0.49 0.20 -0.55 8.50 8.44 2c1pB1 CYS 195 HA -1.03 0.20 0.95 -0.75 4.58 3.94 2c1pB1 CYS 195 HB2 -1.32 0.04 -0.01 -0.04 2.97 1.64 2c1pB1 CYS 195 HB3 -2.35 -0.01 -0.03 -0.04 2.97 0.54 2c1pB1 ASN 196 H -0.44 0.64 0.32 -0.55 8.53 8.51 2c1pB1 ASN 196 HA -0.17 0.32 1.00 -0.75 4.76 5.17 2c1pB1 ASN 196 HB2 -0.13 -0.05 0.05 -0.04 2.88 2.71 2c1pB1 ASN 196 HB3 -0.10 0.07 -0.09 -0.04 2.79 2.63 2c1pB1 ASN 196 HD21 -0.03 -0.07 -0.20 -0.04 7.03 6.69 2c1pB1 ASN 196 HD22 -0.06 0.10 -0.20 -0.04 7.74 7.53 2c1pB1 VAL 197 H -0.15 0.70 0.24 -0.55 8.24 8.48 2c1pB1 VAL 197 HA -0.17 0.28 1.02 -0.75 4.13 4.51 2c1pB1 VAL 197 HB -0.14 -0.01 0.06 -0.04 2.12 1.99 2c1pB1 VAL 197 HG13 -0.19 -0.00 -0.25 -0.04 0.97 0.49 2c1pB1 VAL 197 HG23 -0.20 -0.00 -0.23 -0.04 0.95 0.48 2c1pB1 ALA 198 H -0.11 0.74 0.37 -0.55 8.40 8.85 2c1pB1 ALA 198 HA -0.06 0.24 1.11 -0.75 4.34 4.88 2c1pB1 ALA 198 HB3 -0.06 -0.02 0.06 -0.04 1.41 1.35 2c1pB1 HIS 199 H 0.01 0.79 0.20 -0.55 8.41 8.86 2c1pB1 HIS 199 HA -0.14 0.27 1.06 -0.75 4.63 5.06 2c1pB1 HIS 199 HB2 -0.16 0.01 -0.08 -0.04 3.26 3.00 2c1pB1 HIS 199 HB3 -0.07 -0.05 0.15 -0.04 3.20 3.19 2c1pB1 HIS 199 HD2 -0.15 0.26 -0.03 -0.04 6.97 7.00 2c1pB1 HIS 199 HE1 0.08 0.20 -0.20 -0.04 7.75 7.77 2c1pB1 PRO 200 HA -0.12 0.03 0.35 -0.51 4.44 4.19 2c1pB1 PRO 200 HB2 -0.15 0.04 0.08 -0.04 2.28 2.20 2c1pB1 PRO 200 HB3 -0.10 0.02 0.03 -0.04 2.02 1.93 2c1pB1 PRO 200 HG2 -0.08 0.05 -0.02 -0.04 2.03 1.94 2c1pB1 PRO 200 HG3 -0.08 -0.00 -0.02 -0.04 2.03 1.89 2c1pB1 PRO 200 HD2 -0.09 0.38 0.18 -0.04 3.68 4.11 2c1pB1 PRO 200 HD3 -0.07 0.19 -0.28 -0.04 3.65 3.45 2c1pB1 ALA 201 H -0.45 0.22 -0.16 -0.55 8.40 7.46 2c1pB1 ALA 201 HA -0.16 0.03 0.35 -0.75 4.34 3.81 2c1pB1 ALA 201 HB3 -0.29 0.02 0.02 -0.04 1.41 1.12 2c1pB1 SER 202 H -0.50 0.21 -0.26 -0.55 8.46 7.37 2c1pB1 SER 202 HA -0.01 0.15 0.68 -0.75 4.49 4.56 2c1pB1 SER 202 HB2 0.09 0.00 0.07 -0.04 3.95 4.08 2c1pB1 SER 202 HB3 0.21 -0.00 -0.14 -0.04 3.93 3.95 2c1pB1 SER 203 H -0.11 0.52 -0.39 -0.55 8.46 7.92 2c1pB1 SER 203 HA -0.06 -0.00 0.28 -0.75 4.49 3.96 2c1pB1 SER 203 HB2 -0.02 0.12 -0.20 -0.04 3.95 3.81 2c1pB1 SER 203 HB3 -0.02 -0.09 0.20 -0.04 3.93 3.98 2c1pB1 THR 204 H -0.02 0.29 -0.20 -0.55 8.28 7.80 2c1pB1 THR 204 HA -0.01 0.24 1.00 -0.75 4.39 4.86 2c1pB1 THR 204 HB -0.00 -0.05 -0.00 -0.04 4.32 4.23 2c1pB1 THR 204 HG23 0.02 0.11 -0.18 -0.04 1.22 1.13 2c1pB1 LYS 205 H -0.02 0.28 0.03 -0.55 8.42 8.16 2c1pB1 LYS 205 HA -0.05 0.23 0.79 -0.75 4.32 4.54 2c1pB1 LYS 205 HB2 -0.03 -0.02 -0.23 -0.04 1.87 1.55 2c1pB1 LYS 205 HB3 -0.03 -0.01 0.06 -0.04 1.79 1.76 2c1pB1 LYS 205 HG2 -0.05 -0.02 -0.02 -0.04 1.46 1.34 2c1pB1 LYS 205 HG3 -0.04 -0.02 -0.11 -0.04 1.46 1.25 2c1pB1 LYS 205 HD2 -0.05 -0.03 -0.22 -0.04 1.69 1.35 2c1pB1 LYS 205 HD3 -0.07 0.08 -0.35 -0.04 1.68 1.30 2c1pB1 LYS 205 HE2 -0.07 0.02 -0.20 -0.04 2.99 2.70 2c1pB1 LYS 205 HE3 -0.05 -0.00 -0.13 -0.04 2.99 2.77 2c1pB1 VAL 206 H -0.07 0.63 0.26 -0.55 8.24 8.51 2c1pB1 VAL 206 HA -0.04 0.21 1.15 -0.75 4.13 4.70 2c1pB1 VAL 206 HB -0.04 0.07 0.09 -0.04 2.12 2.19 2c1pB1 VAL 206 HG13 -0.03 -0.00 -0.11 -0.04 0.97 0.78 2c1pB1 VAL 206 HG23 -0.08 0.01 -0.04 -0.04 0.95 0.80 2c1pB1 ASP 207 H -0.04 0.19 0.21 -0.55 8.40 8.22 2c1pB1 ASP 207 HA -0.09 0.32 1.07 -0.75 4.63 5.17 2c1pB1 ASP 207 HB2 -0.02 -0.00 0.08 -0.04 2.71 2.72 2c1pB1 ASP 207 HB3 -0.03 -0.04 -0.05 -0.04 2.70 2.54 2c1pB1 LYS 208 H -0.09 0.53 0.17 -0.55 8.42 8.48 2c1pB1 LYS 208 HA 0.01 0.16 0.82 -0.75 4.32 4.56 2c1pB1 LYS 208 HB2 -0.03 0.07 -0.17 -0.04 1.87 1.69 2c1pB1 LYS 208 HB3 -0.06 -0.08 0.04 -0.04 1.79 1.64 2c1pB1 LYS 208 HG2 0.05 -0.05 -0.28 -0.04 1.46 1.15 2c1pB1 LYS 208 HG3 0.07 0.01 -0.32 -0.04 1.46 1.18 2c1pB1 LYS 208 HD2 0.08 -0.00 0.04 -0.04 1.69 1.77 2c1pB1 LYS 208 HD3 0.05 -0.03 0.09 -0.04 1.68 1.75 2c1pB1 LYS 208 HE2 0.01 0.03 0.09 -0.04 2.99 3.07 2c1pB1 LYS 208 HE3 0.05 0.20 0.04 -0.04 2.99 3.24 2c1pB1 LYS 209 H 0.05 0.15 0.05 -0.55 8.42 8.12 2c1pB1 LYS 209 HA 0.12 0.06 0.57 -0.75 4.32 4.32 2c1pB1 LYS 209 HB2 0.08 -0.04 0.02 -0.04 1.87 1.89 2c1pB1 LYS 209 HB3 0.08 0.00 0.08 -0.04 1.79 1.92 2c1pB1 LYS 209 HG2 0.16 0.06 -0.50 -0.04 1.46 1.14 2c1pB1 LYS 209 HG3 0.15 -0.05 -0.08 -0.04 1.46 1.44 2c1pB1 LYS 209 HD2 0.07 -0.03 -0.05 -0.04 1.69 1.63 2c1pB1 LYS 209 HD3 0.07 -0.00 -0.08 -0.04 1.68 1.63 2c1pB1 LYS 209 HE2 0.09 0.04 -0.11 -0.04 2.99 2.97 2c1pB1 LYS 209 HE3 0.09 -0.02 -0.06 -0.04 2.99 2.96 2c1pB1 ILE 210 H 0.24 0.64 0.37 -0.55 8.25 8.94 2c1pB1 ILE 210 HA 0.18 0.08 0.71 -0.75 4.18 4.39 2c1pB1 ILE 210 HB 0.16 -0.03 0.26 -0.04 1.89 2.23 2c1pB1 ILE 210 HG12 0.30 0.08 0.07 -0.04 1.49 1.90 2c1pB1 ILE 210 HG13 0.14 -0.07 0.02 -0.04 1.21 1.26 2c1pB1 ILE 210 HG23 -0.01 -0.01 -0.13 -0.04 0.93 0.74 2c1pB1 ILE 210 HD13 0.19 -0.01 -0.07 -0.04 0.88 0.95 2c1pB1 VAL 211 H 0.20 0.19 0.11 -0.55 8.24 8.19 2c1pB1 VAL 211 HA 0.21 0.14 0.67 -0.75 4.13 4.40 2c1pB1 VAL 211 HB 0.12 -0.03 0.06 -0.04 2.12 2.24 2c1pB1 VAL 211 HG13 0.06 0.06 -0.08 -0.04 0.97 0.97 2c1pB1 VAL 211 HG23 0.09 0.00 -0.07 -0.04 0.95 0.93 2c1pB1 PRO 212 HA 0.35 -0.02 0.41 -0.51 4.44 4.68 2c1pB1 PRO 212 HB2 -0.09 0.02 -0.02 -0.04 2.28 2.15 2c1pB1 PRO 212 HB3 -0.23 0.03 0.05 -0.04 2.02 1.83 2c1pB1 PRO 212 HG2 -0.37 0.03 0.06 -0.04 2.03 1.71 2c1pB1 PRO 212 HG3 -0.95 0.03 0.08 -0.04 2.03 1.15 2c1pB1 PRO 212 HD2 -0.04 0.07 0.18 -0.04 3.68 3.84 2c1pB1 PRO 212 HD3 -0.02 0.19 0.27 -0.04 3.65 4.05 2c1pB1 ARG 213 H 0.22 0.07 0.16 -0.55 8.46 8.36 2c1pB1 ARG 213 HA 0.09 -0.01 0.39 -0.75 4.34 4.06 2c1pB1 ARG 213 HB2 0.13 0.32 0.24 -0.04 1.90 2.55 2c1pB1 ARG 213 HB3 0.09 -0.14 0.22 -0.04 1.80 1.93 2c1pB1 ARG 213 HG2 0.06 -0.20 0.04 -0.04 1.67 1.53 2c1pB1 ARG 213 HG3 0.05 0.11 -0.16 -0.04 1.67 1.63 2c1pB1 ARG 213 HD2 0.07 -0.03 0.04 -0.04 3.22 3.25 2c1pB1 ARG 213 HD3 0.07 0.10 -0.04 -0.04 3.22 3.31 2c1pB1 ASP 214 H 0.05 0.04 0.14 -0.55 8.40 8.08 2c1pB1 ASP 214 HA 0.02 0.01 0.32 -0.75 4.63 4.22 2c1pB1 ASP 214 HB2 0.03 -0.07 0.11 -0.04 2.71 2.74 2c1pB1 ASP 214 HB3 0.02 -0.05 0.07 -0.04 2.70 2.69