============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. TRP 9 1.040 49.994 12.179 23.046 -99.200 -91.000 TRP6 9 1.020 52.111 11.826 22.041 -99.200 -91.000 PHE 28 1.000 46.018 3.902 26.419 -99.200 -91.000 TYR 32 0.840 40.376 11.948 19.936 -99.200 -91.000 PHE 64 1.000 49.324 4.077 20.690 -99.200 -91.000 PHE 66 1.000 43.068 6.337 21.301 -99.200 -91.000 TRP 70 1.040 33.220 9.428 19.064 -99.200 -91.000 TRP6 70 1.020 35.095 10.888 19.198 -99.200 -91.000 PHE 72 1.000 30.725 14.580 19.785 -99.200 -91.000 PHE 79 1.000 41.232 7.736 16.959 -99.200 -91.000 PHE 84 1.000 56.590 4.741 13.981 -99.200 -91.000 TRP 97 1.040 40.625 7.821 11.859 -99.200 -91.000 TRP6 97 1.020 38.575 7.885 10.681 -99.200 -91.000 TRP 110 1.040 24.993 -1.524 3.244 -99.200 -91.000 TRP6 110 1.020 25.907 0.226 1.913 -99.200 -91.000 PHE 120 1.000 46.088 11.661 17.611 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2c1sA1 ARG 2 HA -0.00 -0.02 0.12 -0.75 4.34 3.69 2c1sA1 ARG 2 HB2 -0.01 -0.01 -0.05 -0.04 1.90 1.79 2c1sA1 ARG 2 HB3 -0.02 -0.01 0.07 -0.04 1.80 1.81 2c1sA1 ARG 2 HG2 -0.01 -0.00 0.03 -0.04 1.67 1.65 2c1sA1 ARG 2 HG3 -0.01 -0.00 0.02 -0.04 1.67 1.64 2c1sA1 ARG 2 HD2 -0.02 0.00 -0.00 -0.04 3.22 3.15 2c1sA1 ARG 2 HD3 -0.03 0.01 0.01 -0.04 3.22 3.16 2c1sA1 LYS 3 H 0.01 0.20 0.07 -0.55 8.42 8.15 2c1sA1 LYS 3 HA 0.03 0.02 0.56 -0.75 4.32 4.18 2c1sA1 LYS 3 HB2 0.02 0.01 0.11 -0.04 1.87 1.97 2c1sA1 LYS 3 HB3 0.04 -0.02 -0.06 -0.04 1.79 1.71 2c1sA1 LYS 3 HG2 0.01 0.01 0.07 -0.04 1.46 1.52 2c1sA1 LYS 3 HG3 0.03 -0.01 0.03 -0.04 1.46 1.47 2c1sA1 LYS 3 HD2 0.04 -0.01 0.08 -0.04 1.69 1.75 2c1sA1 LYS 3 HD3 0.01 -0.01 0.03 -0.04 1.68 1.67 2c1sA1 LYS 3 HE2 0.01 -0.04 0.04 -0.04 2.99 2.96 2c1sA1 LYS 3 HE3 0.02 -0.06 0.10 -0.04 2.99 3.02 2c1sA1 CYS 4 H 0.10 0.14 0.14 -0.55 8.50 8.33 2c1sA1 CYS 4 HA 0.20 -0.01 0.17 -0.75 4.58 4.19 2c1sA1 CYS 4 HB2 0.03 0.18 -0.41 -0.04 2.97 2.73 2c1sA1 CYS 4 HB3 -0.01 -0.01 0.04 -0.04 2.97 2.95 2c1sA1 GLU 5 H 0.04 0.42 -0.65 -0.55 8.60 7.86 2c1sA1 GLU 5 HA -0.03 -0.03 0.53 -0.75 4.29 4.01 2c1sA1 GLU 5 HB2 -0.01 -0.03 0.06 -0.04 2.09 2.06 2c1sA1 GLU 5 HB3 0.01 0.31 0.15 -0.04 1.99 2.42 2c1sA1 GLU 5 HG2 -0.01 0.21 -0.14 -0.04 2.34 2.36 2c1sA1 GLU 5 HG3 -0.03 -0.22 -0.08 -0.04 2.34 1.98 2c1sA1 LEU 6 H -0.15 0.12 0.11 -0.55 8.37 7.90 2c1sA1 LEU 6 HA -0.07 0.06 0.15 -0.75 4.35 3.73 2c1sA1 LEU 6 HB2 -0.50 -0.02 -0.04 -0.04 1.64 1.03 2c1sA1 LEU 6 HB3 -0.73 -0.05 -0.12 -0.04 1.64 0.71 2c1sA1 LEU 6 HG -0.46 0.06 0.04 -0.04 1.64 1.23 2c1sA1 LEU 6 HD13 -1.00 -0.00 -0.13 -0.04 0.93 -0.25 2c1sA1 LEU 6 HD23 -0.96 0.00 -0.16 -0.04 0.89 -0.27 2c1sA1 GLN 7 H -0.08 -0.06 -0.27 -0.55 8.47 7.51 2c1sA1 GLN 7 HA -0.08 0.18 0.13 -0.75 4.36 3.85 2c1sA1 GLN 7 HB2 -0.06 -0.07 -0.06 -0.04 2.15 1.93 2c1sA1 GLN 7 HB3 -0.04 -0.04 -0.03 -0.04 2.02 1.88 2c1sA1 GLN 7 HG2 -0.05 0.01 -0.34 -0.04 2.40 1.98 2c1sA1 GLN 7 HG3 -0.04 0.06 -0.16 -0.04 2.39 2.20 2c1sA1 GLN 7 HE21 -0.03 -0.01 -0.01 -0.04 6.97 6.89 2c1sA1 GLN 7 HE22 -0.03 0.01 -0.04 -0.04 7.69 7.59 2c1sA1 GLY 8 H -0.02 0.53 0.40 -0.55 8.43 8.80 2c1sA1 GLY 8 HA2 -0.11 -0.06 0.33 -0.51 4.01 3.66 2c1sA1 GLY 8 HA3 -0.20 0.22 0.93 -0.51 4.01 4.45 2c1sA1 LEU 9 H -0.39 0.17 0.22 -0.55 8.37 7.81 2c1sA1 LEU 9 HA -0.09 0.28 0.92 -0.75 4.35 4.70 2c1sA1 LEU 9 HB2 -0.21 -0.11 0.16 -0.04 1.64 1.44 2c1sA1 LEU 9 HB3 -0.11 0.00 0.04 -0.04 1.64 1.53 2c1sA1 LEU 9 HG -0.11 -0.05 -0.19 -0.04 1.64 1.25 2c1sA1 LEU 9 HD13 -0.11 0.01 0.02 -0.04 0.93 0.81 2c1sA1 LEU 9 HD23 -0.06 0.01 -0.06 -0.04 0.89 0.75 2c1sA1 TRP 10 H 0.12 0.57 0.41 -0.55 7.97 8.53 2c1sA1 TRP 10 HA 0.04 0.19 0.92 -0.75 4.62 5.01 2c1sA1 TRP 10 HB2 -0.08 -0.02 -0.04 -0.04 3.23 3.05 2c1sA1 TRP 10 HB3 0.17 -0.05 -0.12 -0.04 3.23 3.19 2c1sA1 TRP 10 HD1 -0.19 0.09 -0.22 -0.04 7.22 6.85 2c1sA1 TRP 10 HE1 -0.22 0.69 -0.24 -0.04 10.20 10.39 2c1sA1 TRP 10 HE3 0.12 -0.08 -0.62 -0.04 7.59 6.97 2c1sA1 TRP 10 HZ2 -0.14 0.33 -0.26 -0.04 7.44 7.34 2c1sA1 TRP 10 HZ3 0.06 0.03 -0.31 -0.04 7.13 6.87 2c1sA1 TRP 10 HH2 -0.03 -0.08 -0.20 -0.04 7.19 6.85 2c1sA1 ARG 11 H 0.36 0.69 0.37 -0.55 8.46 9.32 2c1sA1 ARG 11 HA 0.18 0.37 1.00 -0.75 4.34 5.13 2c1sA1 ARG 11 HB2 0.07 -0.07 -0.10 -0.04 1.90 1.76 2c1sA1 ARG 11 HB3 0.08 -0.01 0.05 -0.04 1.80 1.88 2c1sA1 ARG 11 HG2 0.03 0.11 -0.04 -0.04 1.67 1.73 2c1sA1 ARG 11 HG3 0.03 0.09 -0.20 -0.04 1.67 1.55 2c1sA1 ARG 11 HD2 0.01 0.00 -0.05 -0.04 3.22 3.15 2c1sA1 ARG 11 HD3 0.02 -0.04 -0.06 -0.04 3.22 3.09 2c1sA1 ASN 12 H -0.06 0.44 0.23 -0.55 8.53 8.60 2c1sA1 ASN 12 HA -0.20 0.46 1.17 -0.75 4.76 5.44 2c1sA1 ASN 12 HB2 -0.55 -0.08 0.12 -0.04 2.88 2.33 2c1sA1 ASN 12 HB3 -2.03 0.03 -0.16 -0.04 2.79 0.60 2c1sA1 ASN 12 HD21 0.14 -0.02 -0.09 -0.04 7.03 7.03 2c1sA1 ASN 12 HD22 -0.39 0.07 -0.15 -0.04 7.74 7.24 2c1sA1 GLU 13 H -0.09 0.17 0.27 -0.55 8.60 8.40 2c1sA1 GLU 13 HA -0.00 0.17 0.33 -0.75 4.29 4.04 2c1sA1 GLU 13 HB2 0.02 0.06 0.16 -0.04 2.09 2.28 2c1sA1 GLU 13 HB3 0.01 0.04 0.19 -0.04 1.99 2.19 2c1sA1 GLU 13 HG2 0.03 0.05 -0.21 -0.04 2.34 2.17 2c1sA1 GLU 13 HG3 0.04 0.05 0.03 -0.04 2.34 2.41 2c1sA1 LEU 14 H -0.02 -0.03 -0.28 -0.55 8.37 7.49 2c1sA1 LEU 14 HA 0.02 0.24 0.72 -0.75 4.35 4.58 2c1sA1 LEU 14 HB2 0.04 -0.14 0.01 -0.04 1.64 1.51 2c1sA1 LEU 14 HB3 0.03 0.04 0.08 -0.04 1.64 1.75 2c1sA1 LEU 14 HG 0.07 -0.07 0.00 -0.04 1.64 1.60 2c1sA1 LEU 14 HD13 0.07 0.01 -0.04 -0.04 0.93 0.93 2c1sA1 LEU 14 HD23 0.06 0.04 -0.05 -0.04 0.89 0.90 2c1sA1 GLY 15 H -0.01 0.40 -0.21 -0.55 8.43 8.06 2c1sA1 GLY 15 HA2 0.01 0.10 0.29 -0.51 4.01 3.89 2c1sA1 GLY 15 HA3 0.01 0.17 0.70 -0.51 4.01 4.37 2c1sA1 SER 16 H 0.01 -0.12 -0.16 -0.55 8.46 7.65 2c1sA1 SER 16 HA 0.02 0.30 0.66 -0.75 4.49 4.72 2c1sA1 SER 16 HB2 0.09 -0.10 -0.00 -0.04 3.95 3.90 2c1sA1 SER 16 HB3 0.03 0.14 -0.11 -0.04 3.93 3.95 2c1sA1 ASN 17 H -0.06 0.54 0.34 -0.55 8.53 8.81 2c1sA1 ASN 17 HA 0.03 0.35 1.16 -0.75 4.76 5.56 2c1sA1 ASN 17 HB2 -0.03 -0.04 0.15 -0.04 2.88 2.92 2c1sA1 ASN 17 HB3 -0.02 -0.02 0.07 -0.04 2.79 2.78 2c1sA1 ASN 17 HD21 0.00 0.02 -0.04 -0.04 7.03 6.97 2c1sA1 ASN 17 HD22 -0.00 -0.00 0.04 -0.04 7.74 7.73 2c1sA1 MET 18 H 0.04 0.69 0.36 -0.55 8.47 9.01 2c1sA1 MET 18 HA -0.15 0.11 0.60 -0.75 4.52 4.33 2c1sA1 MET 18 HB2 -0.18 0.16 0.07 -0.04 2.15 2.16 2c1sA1 MET 18 HB3 -0.64 -0.07 -0.13 -0.04 2.03 1.15 2c1sA1 MET 18 HG2 -0.17 -0.07 -0.18 -0.04 2.63 2.17 2c1sA1 MET 18 HG3 -0.10 0.03 -0.26 -0.04 2.56 2.19 2c1sA1 MET 18 HE3 -1.04 -0.00 -0.25 -0.04 2.10 0.77 2c1sA1 THR 19 H -0.05 0.50 0.32 -0.55 8.28 8.49 2c1sA1 THR 19 HA 0.00 0.32 1.07 -0.75 4.39 5.03 2c1sA1 THR 19 HB -0.03 -0.12 0.13 -0.04 4.32 4.26 2c1sA1 THR 19 HG23 -0.04 0.01 -0.15 -0.04 1.22 1.00 2c1sA1 ILE 20 H 0.01 0.75 0.36 -0.55 8.25 8.82 2c1sA1 ILE 20 HA -0.11 0.16 1.02 -0.75 4.18 4.49 2c1sA1 ILE 20 HB -0.11 0.24 -0.00 -0.04 1.89 1.98 2c1sA1 ILE 20 HG12 -0.39 -0.01 -0.22 -0.04 1.49 0.83 2c1sA1 ILE 20 HG13 -0.24 -0.08 -0.43 -0.04 1.21 0.42 2c1sA1 ILE 20 HG23 -0.59 0.03 -0.26 -0.04 0.93 0.08 2c1sA1 ILE 20 HD13 -0.72 0.00 -0.23 -0.04 0.88 -0.11 2c1sA1 SER 21 H -0.01 0.64 0.25 -0.55 8.46 8.80 2c1sA1 SER 21 HA -0.02 0.03 0.52 -0.75 4.49 4.27 2c1sA1 SER 21 HB2 0.01 -0.05 0.13 -0.04 3.95 4.00 2c1sA1 SER 21 HB3 0.01 -0.04 -0.01 -0.04 3.93 3.85 2c1sA1 ALA 22 H -0.01 0.06 0.13 -0.55 8.40 8.03 2c1sA1 ALA 22 HA -0.03 0.03 0.50 -0.75 4.34 4.08 2c1sA1 ALA 22 HB3 -0.01 0.02 0.07 -0.04 1.41 1.45 2c1sA1 LEU 23 H -0.01 0.06 0.17 -0.55 8.37 8.05 2c1sA1 LEU 23 HA 0.12 0.20 0.59 -0.75 4.35 4.51 2c1sA1 LEU 23 HB2 0.01 -0.08 0.15 -0.04 1.64 1.68 2c1sA1 LEU 23 HB3 0.06 0.10 -0.00 -0.04 1.64 1.76 2c1sA1 LEU 23 HG 0.27 0.08 -0.24 -0.04 1.64 1.71 2c1sA1 LEU 23 HD13 -0.20 -0.01 -0.11 -0.04 0.93 0.57 2c1sA1 LEU 23 HD23 0.01 -0.00 -0.00 -0.04 0.89 0.86 2c1sA1 ASP 24 H 0.06 0.63 0.26 -0.55 8.40 8.81 2c1sA1 ASP 24 HA 0.02 0.19 0.79 -0.75 4.63 4.88 2c1sA1 ASP 24 HB2 0.01 -0.13 0.22 -0.04 2.71 2.77 2c1sA1 ASP 24 HB3 0.02 0.07 0.09 -0.04 2.70 2.85 2c1sA1 VAL 25 H 0.01 0.13 0.17 -0.55 8.24 8.00 2c1sA1 VAL 25 HA 0.01 0.16 0.27 -0.75 4.13 3.82 2c1sA1 VAL 25 HB 0.01 -0.04 0.13 -0.04 2.12 2.17 2c1sA1 VAL 25 HG13 0.01 0.02 -0.00 -0.04 0.97 0.95 2c1sA1 VAL 25 HG23 0.01 0.01 0.08 -0.04 0.95 1.00 2c1sA1 ALA 26 H 0.01 -0.01 -0.14 -0.55 8.40 7.71 2c1sA1 ALA 26 HA 0.01 0.19 0.59 -0.75 4.34 4.38 2c1sA1 ALA 26 HB3 0.00 -0.01 0.10 -0.04 1.41 1.47 2c1sA1 GLY 27 H 0.03 0.50 -0.54 -0.55 8.43 7.87 2c1sA1 GLY 27 HA2 0.07 0.05 0.28 -0.51 4.01 3.90 2c1sA1 GLY 27 HA3 0.06 0.29 0.54 -0.51 4.01 4.39 2c1sA1 THR 28 H 0.02 -0.11 -0.34 -0.55 8.28 7.30 2c1sA1 THR 28 HA -0.11 0.26 0.97 -0.75 4.39 4.76 2c1sA1 THR 28 HB -0.10 0.14 0.20 -0.04 4.32 4.52 2c1sA1 THR 28 HG23 -0.04 0.00 -0.05 -0.04 1.22 1.09 2c1sA1 PHE 29 H -0.49 0.69 0.32 -0.55 8.34 8.30 2c1sA1 PHE 29 HA -0.02 0.11 0.51 -0.75 4.62 4.47 2c1sA1 PHE 29 HB2 -0.06 0.07 -0.01 -0.04 3.15 3.11 2c1sA1 PHE 29 HB3 -0.04 0.04 -0.21 -0.04 3.06 2.81 2c1sA1 PHE 29 HD2 -0.07 0.11 -0.40 -0.04 7.28 6.88 2c1sA1 PHE 29 HE2 -0.07 -0.00 -0.35 -0.04 7.38 6.92 2c1sA1 PHE 29 HZ 0.36 0.01 -0.28 -0.04 7.32 7.37 2c1sA1 SER 30 H 0.17 0.19 0.17 -0.55 8.46 8.45 2c1sA1 SER 30 HA 0.03 0.32 0.94 -0.75 4.49 5.03 2c1sA1 SER 30 HB2 0.01 -0.02 0.02 -0.04 3.95 3.91 2c1sA1 SER 30 HB3 0.03 -0.05 0.08 -0.04 3.93 3.95 2c1sA1 GLY 31 H 0.00 0.43 0.40 -0.55 8.43 8.72 2c1sA1 GLY 31 HA2 -0.01 -0.04 0.36 -0.51 4.01 3.81 2c1sA1 GLY 31 HA3 -0.04 0.24 0.71 -0.51 4.01 4.40 2c1sA1 SER 32 H -0.04 0.56 0.41 -0.55 8.46 8.86 2c1sA1 SER 32 HA 0.01 0.28 0.96 -0.75 4.49 4.99 2c1sA1 SER 32 HB2 0.04 -0.03 0.00 -0.04 3.95 3.92 2c1sA1 SER 32 HB3 0.01 0.04 -0.08 -0.04 3.93 3.86 2c1sA1 TYR 33 H 0.13 0.53 0.32 -0.55 8.29 8.73 2c1sA1 TYR 33 HA 0.05 0.20 1.04 -0.75 4.56 5.09 2c1sA1 TYR 33 HB2 -0.10 0.01 -0.26 -0.04 3.06 2.66 2c1sA1 TYR 33 HB3 -0.06 -0.03 0.03 -0.04 2.98 2.88 2c1sA1 TYR 33 HD2 0.20 -0.04 -0.30 -0.04 7.15 6.97 2c1sA1 TYR 33 HE2 0.13 -0.05 -0.22 -0.04 6.85 6.67 2c1sA1 GLN 34 H -0.13 0.88 0.28 -0.55 8.47 8.95 2c1sA1 GLN 34 HA 0.22 0.13 0.88 -0.75 4.36 4.84 2c1sA1 GLN 34 HB2 0.04 -0.05 -0.00 -0.04 2.15 2.10 2c1sA1 GLN 34 HB3 -0.00 -0.04 0.24 -0.04 2.02 2.18 2c1sA1 GLN 34 HG2 0.02 0.00 -0.03 -0.04 2.40 2.34 2c1sA1 GLN 34 HG3 0.04 0.11 -0.23 -0.04 2.39 2.26 2c1sA1 GLN 34 HE21 -0.01 -0.01 -0.25 -0.04 6.97 6.66 2c1sA1 GLN 34 HE22 -0.01 0.11 -0.18 -0.04 7.69 7.57 2c1sA1 THR 35 H 0.50 0.19 -0.03 -0.55 8.28 8.39 2c1sA1 THR 35 HA 0.31 -0.03 0.46 -0.75 4.39 4.38 2c1sA1 THR 35 HB 0.65 -0.02 0.00 -0.04 4.32 4.92 2c1sA1 THR 35 HG23 0.04 0.01 -0.01 -0.04 1.22 1.22 2c1sA1 ALA 36 H 0.08 0.01 0.08 -0.55 8.40 8.03 2c1sA1 ALA 36 HA -0.00 0.17 0.59 -0.75 4.34 4.35 2c1sA1 ALA 36 HB3 0.01 0.02 -0.14 -0.04 1.41 1.26 2c1sA1 VAL 37 H -0.00 0.01 -0.14 -0.55 8.24 7.56 2c1sA1 VAL 37 HA -0.04 0.24 0.80 -0.75 4.13 4.38 2c1sA1 VAL 37 HB -0.04 0.05 -0.00 -0.04 2.12 2.09 2c1sA1 VAL 37 HG13 -0.00 0.02 -0.18 -0.04 0.97 0.76 2c1sA1 VAL 37 HG23 -0.04 -0.04 -0.10 -0.04 0.95 0.73 2c1sA1 THR 38 H -0.06 0.39 0.17 -0.55 8.28 8.23 2c1sA1 THR 38 HA -0.16 0.05 0.50 -0.75 4.39 4.03 2c1sA1 THR 38 HB -0.00 0.09 -0.12 -0.04 4.32 4.25 2c1sA1 THR 38 HG23 -0.05 0.12 -0.10 -0.04 1.22 1.15 2c1sA1 ALA 39 H -0.14 0.11 0.09 -0.55 8.40 7.91 2c1sA1 ALA 39 HA -0.04 0.19 0.72 -0.75 4.34 4.45 2c1sA1 ALA 39 HB3 -0.07 0.00 0.07 -0.04 1.41 1.37 2c1sA1 THR 40 H -0.03 -0.07 -0.20 -0.55 8.28 7.44 2c1sA1 THR 40 HA -0.01 0.18 0.71 -0.75 4.39 4.51 2c1sA1 THR 40 HB 0.03 -0.03 0.17 -0.04 4.32 4.45 2c1sA1 THR 40 HG23 -0.05 0.00 0.02 -0.04 1.22 1.15 2c1sA1 ASN 41 H 0.01 0.13 0.08 -0.55 8.53 8.21 2c1sA1 ASN 41 HA -0.00 0.25 0.75 -0.75 4.76 5.00 2c1sA1 ASN 41 HB2 0.00 0.01 0.18 -0.04 2.88 3.03 2c1sA1 ASN 41 HB3 -0.00 0.04 0.04 -0.04 2.79 2.83 2c1sA1 ASN 41 HD21 0.00 -0.00 0.01 -0.04 7.03 7.00 2c1sA1 ASN 41 HD22 -0.00 0.02 0.02 -0.04 7.74 7.74 2c1sA1 LYS 42 H 0.05 -0.02 -0.26 -0.55 8.42 7.64 2c1sA1 LYS 42 HA 0.03 0.15 0.79 -0.75 4.32 4.54 2c1sA1 LYS 42 HB2 0.26 -0.02 -0.02 -0.04 1.87 2.04 2c1sA1 LYS 42 HB3 0.14 0.08 0.09 -0.04 1.79 2.06 2c1sA1 LYS 42 HG2 0.07 -0.22 0.01 -0.04 1.46 1.28 2c1sA1 LYS 42 HG3 0.10 0.22 0.10 -0.04 1.46 1.83 2c1sA1 LYS 42 HD2 0.06 0.03 0.04 -0.04 1.69 1.78 2c1sA1 LYS 42 HD3 0.04 0.01 -0.14 -0.04 1.68 1.54 2c1sA1 LYS 42 HE2 0.03 -0.03 -0.00 -0.04 2.99 2.95 2c1sA1 LYS 42 HE3 0.04 0.03 -0.00 -0.04 2.99 3.02 2c1sA1 GLN 43 H 0.00 0.11 0.11 -0.55 8.47 8.15 2c1sA1 GLN 43 HA -0.10 0.05 0.55 -0.75 4.36 4.11 2c1sA1 GLN 43 HB2 -0.03 0.00 0.09 -0.04 2.15 2.17 2c1sA1 GLN 43 HB3 -0.02 -0.04 0.13 -0.04 2.02 2.06 2c1sA1 GLN 43 HG2 -0.03 -0.05 -0.02 -0.04 2.40 2.26 2c1sA1 GLN 43 HG3 -0.06 0.09 -0.30 -0.04 2.39 2.08 2c1sA1 GLN 43 HE21 -0.06 -0.08 0.02 -0.04 6.97 6.81 2c1sA1 GLN 43 HE22 -0.07 0.22 0.03 -0.04 7.69 7.82 2c1sA1 ILE 44 H -0.26 0.13 0.11 -0.55 8.25 7.67 2c1sA1 ILE 44 HA -1.68 -0.00 0.42 -0.75 4.18 2.16 2c1sA1 ILE 44 HB -0.26 0.00 0.03 -0.04 1.89 1.62 2c1sA1 ILE 44 HG12 -0.54 -0.06 -0.18 -0.04 1.49 0.67 2c1sA1 ILE 44 HG13 -0.39 0.04 -0.09 -0.04 1.21 0.73 2c1sA1 ILE 44 HG23 -0.32 0.06 -0.13 -0.04 0.93 0.50 2c1sA1 ILE 44 HD13 -0.13 0.05 -0.34 -0.04 0.88 0.42 2c1sA1 LEU 45 H -0.51 0.15 0.18 -0.55 8.37 7.63 2c1sA1 LEU 45 HA 0.01 0.12 0.76 -0.75 4.35 4.49 2c1sA1 LEU 45 HB2 0.31 -0.10 -0.02 -0.04 1.64 1.79 2c1sA1 LEU 45 HB3 0.14 0.06 0.03 -0.04 1.64 1.83 2c1sA1 LEU 45 HG 0.02 0.10 -0.46 -0.04 1.64 1.26 2c1sA1 LEU 45 HD13 0.14 -0.01 -0.10 -0.04 0.93 0.93 2c1sA1 LEU 45 HD23 0.03 0.00 -0.01 -0.04 0.89 0.87 2c1sA1 VAL 46 H 0.08 0.11 0.12 -0.55 8.24 8.00 2c1sA1 VAL 46 HA 0.18 0.11 0.51 -0.75 4.13 4.17 2c1sA1 VAL 46 HB 0.07 -0.00 0.08 -0.04 2.12 2.22 2c1sA1 VAL 46 HG13 0.06 0.00 0.01 -0.04 0.97 1.00 2c1sA1 VAL 46 HG23 0.07 -0.00 -0.13 -0.04 0.95 0.85 2c1sA1 SER 47 H 0.21 0.42 0.41 -0.55 8.46 8.95 2c1sA1 SER 47 HA 0.11 0.29 1.15 -0.75 4.49 5.28 2c1sA1 SER 47 HB2 0.03 -0.07 0.04 -0.04 3.95 3.91 2c1sA1 SER 47 HB3 -0.05 0.31 -0.11 -0.04 3.93 4.05 2c1sA1 PRO 48 HA -0.01 0.22 0.86 -0.51 4.44 5.00 2c1sA1 PRO 48 HB2 -0.03 0.04 0.03 -0.04 2.28 2.27 2c1sA1 PRO 48 HB3 -0.01 0.01 0.18 -0.04 2.02 2.16 2c1sA1 PRO 48 HG2 -0.05 -0.02 0.19 -0.04 2.03 2.11 2c1sA1 PRO 48 HG3 -0.01 0.03 0.13 -0.04 2.03 2.14 2c1sA1 PRO 48 HD2 -0.01 0.38 0.36 -0.04 3.68 4.36 2c1sA1 PRO 48 HD3 0.03 0.13 0.25 -0.04 3.65 4.01 2c1sA1 LEU 49 H -0.03 0.47 0.26 -0.55 8.37 8.51 2c1sA1 LEU 49 HA -0.05 0.41 1.03 -0.75 4.35 4.99 2c1sA1 LEU 49 HB2 0.03 0.02 -0.14 -0.04 1.64 1.52 2c1sA1 LEU 49 HB3 -0.07 -0.04 -0.27 -0.04 1.64 1.22 2c1sA1 LEU 49 HG -0.08 -0.12 -0.28 -0.04 1.64 1.12 2c1sA1 LEU 49 HD13 -0.11 0.02 -0.56 -0.04 0.93 0.24 2c1sA1 LEU 49 HD23 -0.37 0.01 -0.35 -0.04 0.89 0.14 2c1sA1 LYS 50 H 0.02 0.54 0.36 -0.55 8.42 8.78 2c1sA1 LYS 50 HA -0.10 0.24 1.03 -0.75 4.32 4.74 2c1sA1 LYS 50 HB2 -0.05 -0.03 0.15 -0.04 1.87 1.90 2c1sA1 LYS 50 HB3 -0.08 0.03 0.07 -0.04 1.79 1.76 2c1sA1 LYS 50 HG2 -0.04 0.02 -0.29 -0.04 1.46 1.11 2c1sA1 LYS 50 HG3 -0.04 -0.03 -0.02 -0.04 1.46 1.33 2c1sA1 LYS 50 HD2 -0.06 -0.02 0.06 -0.04 1.69 1.63 2c1sA1 LYS 50 HD3 -0.06 0.13 0.25 -0.04 1.68 1.96 2c1sA1 LYS 50 HE2 -0.03 -0.02 0.01 -0.04 2.99 2.91 2c1sA1 LYS 50 HE3 -0.02 -0.04 0.02 -0.04 2.99 2.90 2c1sA1 GLY 51 H -0.56 0.75 0.38 -0.55 8.43 8.46 2c1sA1 GLY 51 HA2 -0.21 0.08 0.82 -0.51 4.01 4.18 2c1sA1 GLY 51 HA3 -0.62 0.12 0.55 -0.51 4.01 3.55 2c1sA1 ALA 52 H -0.18 0.61 0.43 -0.55 8.40 8.71 2c1sA1 ALA 52 HA -0.14 0.23 0.87 -0.75 4.34 4.55 2c1sA1 ALA 52 HB3 -0.04 0.01 -0.09 -0.04 1.41 1.25 2c1sA1 GLN 53 H 0.16 0.66 0.29 -0.55 8.47 9.04 2c1sA1 GLN 53 HA 0.26 0.10 1.08 -0.75 4.36 5.06 2c1sA1 GLN 53 HB2 0.25 -0.12 -0.05 -0.04 2.15 2.19 2c1sA1 GLN 53 HB3 0.14 -0.01 0.10 -0.04 2.02 2.21 2c1sA1 GLN 53 HG2 0.08 0.38 -0.10 -0.04 2.40 2.72 2c1sA1 GLN 53 HG3 0.20 0.09 -0.10 -0.04 2.39 2.55 2c1sA1 GLN 53 HE21 -0.19 -0.04 0.01 -0.04 6.97 6.71 2c1sA1 GLN 53 HE22 0.04 0.24 -0.07 -0.04 7.69 7.87 2c1sA1 GLN 54 H 0.12 0.58 0.25 -0.55 8.47 8.87 2c1sA1 GLN 54 HA 0.05 0.06 0.58 -0.75 4.36 4.29 2c1sA1 GLN 54 HB2 0.05 -0.10 0.13 -0.04 2.15 2.19 2c1sA1 GLN 54 HB3 0.03 0.07 0.11 -0.04 2.02 2.20 2c1sA1 GLN 54 HG2 0.06 0.01 0.04 -0.04 2.40 2.46 2c1sA1 GLN 54 HG3 0.04 -0.10 0.07 -0.04 2.39 2.36 2c1sA1 GLN 54 HE21 0.02 -0.02 -0.01 -0.04 6.97 6.92 2c1sA1 GLN 54 HE22 0.02 -0.03 -0.02 -0.04 7.69 7.62 2c1sA1 PRO 55 HA 0.02 0.12 0.60 -0.51 4.44 4.67 2c1sA1 PRO 55 HB2 0.01 0.11 -0.01 -0.04 2.28 2.35 2c1sA1 PRO 55 HB3 0.02 0.02 0.13 -0.04 2.02 2.14 2c1sA1 PRO 55 HG2 0.02 -0.03 0.09 -0.04 2.03 2.07 2c1sA1 PRO 55 HG3 0.02 0.01 0.09 -0.04 2.03 2.10 2c1sA1 PRO 55 HD2 0.03 -0.00 0.27 -0.04 3.68 3.93 2c1sA1 PRO 55 HD3 0.03 0.19 0.18 -0.04 3.65 4.01 2c1sA1 PRO 56 HA 0.01 -0.01 0.57 -0.51 4.44 4.50 2c1sA1 PRO 56 HB2 0.00 0.13 0.07 -0.04 2.28 2.44 2c1sA1 PRO 56 HB3 0.00 0.01 0.16 -0.04 2.02 2.15 2c1sA1 PRO 56 HG2 0.01 -0.01 0.12 -0.04 2.03 2.10 2c1sA1 PRO 56 HG3 0.00 0.02 0.10 -0.04 2.03 2.11 2c1sA1 PRO 56 HD2 0.01 0.04 0.27 -0.04 3.68 3.96 2c1sA1 PRO 56 HD3 0.01 0.16 0.20 -0.04 3.65 3.98 2c1sA1 GLY 57 H 0.01 0.11 0.19 -0.55 8.43 8.20 2c1sA1 GLY 57 HA2 0.01 0.16 0.70 -0.51 4.01 4.38 2c1sA1 GLY 57 HA3 0.01 -0.06 0.40 -0.51 4.01 3.85 2c1sA1 THR 58 H 0.01 0.13 0.14 -0.55 8.28 8.01 2c1sA1 THR 58 HA 0.01 0.28 0.81 -0.75 4.39 4.73 2c1sA1 THR 58 HB 0.01 0.02 0.15 -0.04 4.32 4.46 2c1sA1 THR 58 HG23 0.01 0.02 -0.09 -0.04 1.22 1.12 2c1sA1 LYS 59 H 0.01 0.06 -0.07 -0.55 8.42 7.87 2c1sA1 LYS 59 HA 0.02 0.22 0.56 -0.75 4.32 4.36 2c1sA1 LYS 59 HB2 0.02 -0.01 0.06 -0.04 1.87 1.90 2c1sA1 LYS 59 HB3 0.02 0.06 0.15 -0.04 1.79 1.97 2c1sA1 LYS 59 HG2 0.01 0.06 -0.01 -0.04 1.46 1.49 2c1sA1 LYS 59 HG3 0.01 -0.15 -0.04 -0.04 1.46 1.25 2c1sA1 LYS 59 HD2 0.02 0.00 0.03 -0.04 1.69 1.70 2c1sA1 LYS 59 HD3 0.02 0.03 0.02 -0.04 1.68 1.71 2c1sA1 LYS 59 HE2 0.01 0.02 0.00 -0.04 2.99 2.99 2c1sA1 LYS 59 HE3 0.01 -0.05 0.02 -0.04 2.99 2.93 2c1sA1 GLY 60 H 0.01 0.13 -0.42 -0.55 8.43 7.60 2c1sA1 GLY 60 HA2 0.02 0.05 0.19 -0.51 4.01 3.75 2c1sA1 GLY 60 HA3 0.02 0.11 0.48 -0.51 4.01 4.12 2c1sA1 GLN 61 H 0.01 -0.00 -0.20 -0.55 8.47 7.74 2c1sA1 GLN 61 HA 0.02 0.18 0.86 -0.75 4.36 4.66 2c1sA1 GLN 61 HB2 0.02 -0.11 -0.01 -0.04 2.15 2.00 2c1sA1 GLN 61 HB3 0.02 0.09 -0.00 -0.04 2.02 2.09 2c1sA1 GLN 61 HG2 0.06 0.06 -0.12 -0.04 2.40 2.36 2c1sA1 GLN 61 HG3 0.03 0.04 -0.41 -0.04 2.39 2.01 2c1sA1 GLN 61 HE21 0.04 -0.03 -0.02 -0.04 6.97 6.91 2c1sA1 GLN 61 HE22 0.04 0.07 -0.04 -0.04 7.69 7.72 2c1sA1 GLN 62 H -0.09 0.16 0.14 -0.55 8.47 8.13 2c1sA1 GLN 62 HA -0.03 0.11 0.56 -0.75 4.36 4.25 2c1sA1 GLN 62 HB2 -0.21 0.21 0.18 -0.04 2.15 2.29 2c1sA1 GLN 62 HB3 -0.07 0.06 0.09 -0.04 2.02 2.06 2c1sA1 GLN 62 HG2 -0.05 -0.09 -0.02 -0.04 2.40 2.19 2c1sA1 GLN 62 HG3 -0.06 -0.07 -0.18 -0.04 2.39 2.03 2c1sA1 GLN 62 HE21 0.00 0.05 -0.13 -0.04 6.97 6.85 2c1sA1 GLN 62 HE22 0.01 -0.05 -0.19 -0.04 7.69 7.42 2c1sA1 PRO 63 HA 0.02 0.00 0.51 -0.51 4.44 4.46 2c1sA1 PRO 63 HB2 0.06 0.09 -0.07 -0.04 2.28 2.31 2c1sA1 PRO 63 HB3 0.03 0.05 -0.21 -0.04 2.02 1.84 2c1sA1 PRO 63 HG2 0.02 0.01 0.03 -0.04 2.03 2.05 2c1sA1 PRO 63 HG3 0.01 0.06 -0.10 -0.04 2.03 1.97 2c1sA1 PRO 63 HD2 -0.02 0.08 0.21 -0.04 3.68 3.91 2c1sA1 PRO 63 HD3 -0.01 0.09 0.24 -0.04 3.65 3.94 2c1sA1 THR 64 H 0.04 0.03 0.22 -0.55 8.28 8.03 2c1sA1 THR 64 HA 0.05 0.26 0.73 -0.75 4.39 4.68 2c1sA1 THR 64 HB -0.03 0.04 0.21 -0.04 4.32 4.49 2c1sA1 THR 64 HG23 -0.01 -0.00 0.07 -0.04 1.22 1.24 2c1sA1 PHE 65 H -0.23 0.50 0.45 -0.55 8.34 8.51 2c1sA1 PHE 65 HA 0.08 0.16 0.79 -0.75 4.62 4.90 2c1sA1 PHE 65 HB2 0.30 0.05 0.05 -0.04 3.15 3.50 2c1sA1 PHE 65 HB3 0.09 0.08 -0.08 -0.04 3.06 3.11 2c1sA1 PHE 65 HD2 0.16 0.13 -0.25 -0.04 7.28 7.28 2c1sA1 PHE 65 HE2 -0.02 -0.09 -0.31 -0.04 7.38 6.92 2c1sA1 PHE 65 HZ -0.23 -0.05 -0.29 -0.04 7.32 6.70 2c1sA1 GLY 66 H 0.33 0.63 0.44 -0.55 8.43 9.27 2c1sA1 GLY 66 HA2 -0.05 0.23 1.02 -0.51 4.01 4.69 2c1sA1 GLY 66 HA3 0.01 -0.02 0.42 -0.51 4.01 3.92 2c1sA1 PHE 67 H -0.20 0.63 0.42 -0.55 8.34 8.64 2c1sA1 PHE 67 HA -0.03 0.17 0.67 -0.75 4.62 4.68 2c1sA1 PHE 67 HB2 0.05 0.01 -0.19 -0.04 3.15 2.98 2c1sA1 PHE 67 HB3 0.20 0.04 -0.16 -0.04 3.06 3.10 2c1sA1 PHE 67 HD2 0.25 0.03 -0.47 -0.04 7.28 7.05 2c1sA1 PHE 67 HE2 -0.23 -0.00 -0.28 -0.04 7.38 6.83 2c1sA1 PHE 67 HZ -0.63 -0.03 -0.25 -0.04 7.32 6.37 2c1sA1 THR 68 H 0.12 0.76 0.42 -0.55 8.28 9.03 2c1sA1 THR 68 HA 0.02 0.25 1.19 -0.75 4.39 5.10 2c1sA1 THR 68 HB -0.01 -0.01 0.21 -0.04 4.32 4.46 2c1sA1 THR 68 HG23 -0.06 -0.01 -0.14 -0.04 1.22 0.98 2c1sA1 VAL 69 H -0.09 0.77 0.38 -0.55 8.24 8.74 2c1sA1 VAL 69 HA -0.25 0.32 1.14 -0.75 4.13 4.59 2c1sA1 VAL 69 HB -0.92 -0.10 0.12 -0.04 2.12 1.18 2c1sA1 VAL 69 HG13 -1.53 0.00 -0.31 -0.04 0.97 -0.90 2c1sA1 VAL 69 HG23 -0.10 -0.00 -0.24 -0.04 0.95 0.57 2c1sA1 GLN 70 H -0.27 0.68 0.19 -0.55 8.47 8.53 2c1sA1 GLN 70 HA -0.21 0.12 0.75 -0.75 4.36 4.26 2c1sA1 GLN 70 HB2 -0.10 -0.05 0.04 -0.04 2.15 2.00 2c1sA1 GLN 70 HB3 -0.10 0.02 0.24 -0.04 2.02 2.14 2c1sA1 GLN 70 HG2 -0.04 0.11 -0.07 -0.04 2.40 2.36 2c1sA1 GLN 70 HG3 -0.05 -0.01 0.01 -0.04 2.39 2.30 2c1sA1 GLN 70 HE21 -0.02 -0.03 0.00 -0.04 6.97 6.88 2c1sA1 GLN 70 HE22 -0.03 -0.00 -0.01 -0.04 7.69 7.61 2c1sA1 TRP 71 H -0.34 0.27 0.18 -0.55 7.97 7.54 2c1sA1 TRP 71 HA -0.06 -0.01 0.34 -0.75 4.62 4.12 2c1sA1 TRP 71 HB2 -0.36 0.16 0.12 -0.04 3.23 3.11 2c1sA1 TRP 71 HB3 -0.94 -0.15 0.04 -0.04 3.23 2.14 2c1sA1 TRP 71 HD1 -0.15 0.23 -0.36 -0.04 7.22 6.89 2c1sA1 TRP 71 HE1 -0.12 -0.05 -0.15 -0.04 10.20 9.83 2c1sA1 TRP 71 HE3 0.28 0.04 0.03 -0.04 7.59 7.90 2c1sA1 TRP 71 HZ2 -0.13 -0.02 -0.10 -0.04 7.44 7.16 2c1sA1 TRP 71 HZ3 0.39 -0.05 -0.07 -0.04 7.13 7.37 2c1sA1 TRP 71 HH2 -0.26 -0.04 -0.12 -0.04 7.19 6.73 2c1sA1 GLN 72 H 0.33 0.17 0.22 -0.55 8.47 8.64 2c1sA1 GLN 72 HA 0.09 0.20 0.60 -0.75 4.36 4.49 2c1sA1 GLN 72 HB2 0.27 0.02 0.06 -0.04 2.15 2.47 2c1sA1 GLN 72 HB3 0.14 -0.04 0.17 -0.04 2.02 2.25 2c1sA1 GLN 72 HG2 0.12 -0.01 0.24 -0.04 2.40 2.70 2c1sA1 GLN 72 HG3 0.11 0.09 0.19 -0.04 2.39 2.74 2c1sA1 GLN 72 HE21 0.01 -0.10 0.01 -0.04 6.97 6.85 2c1sA1 GLN 72 HE22 0.01 0.53 0.00 -0.04 7.69 8.20 2c1sA1 PHE 73 H -0.29 -0.03 -0.19 -0.55 8.34 7.28 2c1sA1 PHE 73 HA 0.06 0.24 0.83 -0.75 4.62 4.99 2c1sA1 PHE 73 HB2 0.03 0.04 0.08 -0.04 3.15 3.26 2c1sA1 PHE 73 HB3 0.07 0.04 -0.06 -0.04 3.06 3.06 2c1sA1 PHE 73 HD2 0.08 0.00 -0.08 -0.04 7.28 7.24 2c1sA1 PHE 73 HE2 0.12 0.02 -0.01 -0.04 7.38 7.48 2c1sA1 PHE 73 HZ -0.47 0.03 -0.02 -0.04 7.32 6.81 2c1sA1 ALA 74 H -0.23 0.33 -0.17 -0.55 8.40 7.78 2c1sA1 ALA 74 HA -0.09 0.13 0.62 -0.75 4.34 4.25 2c1sA1 ALA 74 HB3 -0.38 -0.00 -0.02 -0.04 1.41 0.97 2c1sA1 ASP 75 H -0.05 0.11 0.15 -0.55 8.40 8.07 2c1sA1 ASP 75 HA -0.01 0.24 0.67 -0.75 4.63 4.77 2c1sA1 ASP 75 HB2 -0.02 -0.04 0.13 -0.04 2.71 2.74 2c1sA1 ASP 75 HB3 -0.01 0.03 0.18 -0.04 2.70 2.86 2c1sA1 SER 76 H -0.02 -0.10 -0.31 -0.55 8.46 7.49 2c1sA1 SER 76 HA 0.03 0.24 0.61 -0.75 4.49 4.61 2c1sA1 SER 76 HB2 0.02 0.10 -0.07 -0.04 3.95 3.96 2c1sA1 SER 76 HB3 -0.05 -0.11 0.03 -0.04 3.93 3.77 2c1sA1 THR 77 H 0.10 0.56 0.39 -0.55 8.28 8.77 2c1sA1 THR 77 HA 0.08 0.22 0.96 -0.75 4.39 4.89 2c1sA1 THR 77 HB 0.02 -0.04 0.10 -0.04 4.32 4.36 2c1sA1 THR 77 HG23 -0.04 0.01 -0.10 -0.04 1.22 1.05 2c1sA1 THR 78 H -0.05 0.44 0.36 -0.55 8.28 8.48 2c1sA1 THR 78 HA 0.07 0.36 1.26 -0.75 4.39 5.33 2c1sA1 THR 78 HB 0.20 -0.06 0.08 -0.04 4.32 4.50 2c1sA1 THR 78 HG23 -0.44 -0.00 -0.25 -0.04 1.22 0.48 2c1sA1 VAL 79 H -0.05 0.60 0.42 -0.55 8.24 8.66 2c1sA1 VAL 79 HA -0.05 0.31 1.16 -0.75 4.13 4.80 2c1sA1 VAL 79 HB -0.06 0.06 0.07 -0.04 2.12 2.15 2c1sA1 VAL 79 HG13 -0.03 -0.01 -0.08 -0.04 0.97 0.81 2c1sA1 VAL 79 HG23 -0.04 -0.00 0.06 -0.04 0.95 0.93 2c1sA1 PHE 80 H -0.19 0.69 0.38 -0.55 8.34 8.66 2c1sA1 PHE 80 HA -0.06 0.30 1.06 -0.75 4.62 5.16 2c1sA1 PHE 80 HB2 -1.75 -0.04 0.03 -0.04 3.15 1.34 2c1sA1 PHE 80 HB3 -0.44 0.02 -0.12 -0.04 3.06 2.48 2c1sA1 PHE 80 HD2 -0.04 0.03 -0.26 -0.04 7.28 6.97 2c1sA1 PHE 80 HE2 0.03 -0.03 -0.23 -0.04 7.38 7.11 2c1sA1 PHE 80 HZ -0.11 -0.04 -0.20 -0.04 7.32 6.94 2c1sA1 VAL 81 H -0.03 0.70 0.44 -0.55 8.24 8.80 2c1sA1 VAL 81 HA -0.24 0.26 1.09 -0.75 4.13 4.49 2c1sA1 VAL 81 HB -0.09 -0.04 -0.11 -0.04 2.12 1.84 2c1sA1 VAL 81 HG13 -0.08 0.00 -0.01 -0.04 0.97 0.84 2c1sA1 VAL 81 HG23 -0.11 0.01 0.06 -0.04 0.95 0.87 2c1sA1 GLY 82 H -0.58 0.66 0.44 -0.55 8.43 8.40 2c1sA1 GLY 82 HA2 -0.15 0.07 0.75 -0.51 4.01 4.16 2c1sA1 GLY 82 HA3 -0.34 0.07 0.43 -0.51 4.01 3.66 2c1sA1 GLN 83 H -0.03 0.56 0.34 -0.55 8.47 8.79 2c1sA1 GLN 83 HA 0.07 0.18 0.65 -0.75 4.36 4.52 2c1sA1 GLN 83 HB2 -0.05 -0.01 -0.21 -0.04 2.15 1.83 2c1sA1 GLN 83 HB3 -0.05 -0.06 0.01 -0.04 2.02 1.87 2c1sA1 GLN 83 HG2 -0.68 0.17 -0.08 -0.04 2.40 1.78 2c1sA1 GLN 83 HG3 -0.15 0.13 -0.17 -0.04 2.39 2.16 2c1sA1 GLN 83 HE21 0.01 -0.13 0.00 -0.04 6.97 6.82 2c1sA1 GLN 83 HE22 -0.19 0.13 0.08 -0.04 7.69 7.67 2c1sA1 CYS 84 H -0.01 0.25 0.10 -0.55 8.50 8.29 2c1sA1 CYS 84 HA 0.01 0.22 0.98 -0.75 4.58 5.04 2c1sA1 CYS 84 HB2 -0.09 0.00 0.02 -0.04 2.97 2.86 2c1sA1 CYS 84 HB3 -0.08 0.02 0.04 -0.04 2.97 2.91 2c1sA1 PHE 85 H 0.20 0.53 0.39 -0.55 8.34 8.91 2c1sA1 PHE 85 HA 0.06 0.13 0.79 -0.75 4.62 4.85 2c1sA1 PHE 85 HB2 0.07 -0.03 0.06 -0.04 3.15 3.21 2c1sA1 PHE 85 HB3 0.06 0.03 -0.00 -0.04 3.06 3.10 2c1sA1 PHE 85 HD2 0.06 0.03 -0.00 -0.04 7.28 7.32 2c1sA1 PHE 85 HE2 0.04 -0.01 -0.01 -0.04 7.38 7.35 2c1sA1 PHE 85 HZ 0.03 -0.02 -0.06 -0.04 7.32 7.23 2c1sA1 VAL 86 H 0.17 0.25 0.14 -0.55 8.24 8.25 2c1sA1 VAL 86 HA 0.13 0.26 0.79 -0.75 4.13 4.56 2c1sA1 VAL 86 HB 0.09 0.00 -0.12 -0.04 2.12 2.04 2c1sA1 VAL 86 HG13 0.07 0.00 0.03 -0.04 0.97 1.04 2c1sA1 VAL 86 HG23 0.06 0.07 -0.17 -0.04 0.95 0.87 2c1sA1 ASP 87 H 0.10 0.62 0.19 -0.55 8.40 8.76 2c1sA1 ASP 87 HA 0.07 0.22 0.74 -0.75 4.63 4.91 2c1sA1 ASP 87 HB2 0.05 -0.03 0.19 -0.04 2.71 2.88 2c1sA1 ASP 87 HB3 0.08 0.12 0.08 -0.04 2.70 2.93 2c1sA1 ARG 88 H 0.04 0.17 0.17 -0.55 8.46 8.28 2c1sA1 ARG 88 HA 0.03 0.15 0.30 -0.75 4.34 4.07 2c1sA1 ARG 88 HB2 0.02 0.05 0.11 -0.04 1.90 2.04 2c1sA1 ARG 88 HB3 0.03 0.02 0.14 -0.04 1.80 1.95 2c1sA1 ARG 88 HG2 0.02 -0.05 0.10 -0.04 1.67 1.70 2c1sA1 ARG 88 HG3 0.02 0.03 -0.14 -0.04 1.67 1.54 2c1sA1 ARG 88 HD2 0.02 0.00 -0.01 -0.04 3.22 3.19 2c1sA1 ARG 88 HD3 0.02 0.03 -0.02 -0.04 3.22 3.20 2c1sA1 ARG 89 H 0.04 -0.05 -0.35 -0.55 8.46 7.55 2c1sA1 ARG 89 HA 0.02 0.24 0.75 -0.75 4.34 4.60 2c1sA1 ARG 89 HB2 0.03 -0.08 0.03 -0.04 1.90 1.83 2c1sA1 ARG 89 HB3 0.02 0.06 0.11 -0.04 1.80 1.95 2c1sA1 ARG 89 HG2 0.02 0.07 0.00 -0.04 1.67 1.72 2c1sA1 ARG 89 HG3 0.02 -0.07 -0.11 -0.04 1.67 1.47 2c1sA1 ARG 89 HD2 0.02 -0.02 -0.00 -0.04 3.22 3.17 2c1sA1 ARG 89 HD3 0.01 0.03 0.01 -0.04 3.22 3.23 2c1sA1 GLY 90 H 0.04 0.53 -0.36 -0.55 8.43 8.10 2c1sA1 GLY 90 HA2 0.04 0.07 0.23 -0.51 4.01 3.85 2c1sA1 GLY 90 HA3 0.03 0.12 0.49 -0.51 4.01 4.14 2c1sA1 LYS 91 H 0.05 -0.09 -0.18 -0.55 8.42 7.65 2c1sA1 LYS 91 HA 0.05 0.17 0.64 -0.75 4.32 4.43 2c1sA1 LYS 91 HB2 0.07 -0.11 0.06 -0.04 1.87 1.84 2c1sA1 LYS 91 HB3 0.07 0.09 0.03 -0.04 1.79 1.94 2c1sA1 LYS 91 HG2 0.03 0.11 -0.07 -0.04 1.46 1.48 2c1sA1 LYS 91 HG3 0.03 -0.08 -0.16 -0.04 1.46 1.22 2c1sA1 LYS 91 HD2 0.04 -0.05 -0.02 -0.04 1.69 1.61 2c1sA1 LYS 91 HD3 0.03 0.05 -0.01 -0.04 1.68 1.71 2c1sA1 LYS 91 HE2 0.02 0.06 -0.03 -0.04 2.99 3.00 2c1sA1 LYS 91 HE3 0.02 -0.05 -0.02 -0.04 2.99 2.90 2c1sA1 GLU 92 H 0.10 0.16 0.26 -0.55 8.60 8.58 2c1sA1 GLU 92 HA 0.19 0.32 0.93 -0.75 4.29 4.98 2c1sA1 GLU 92 HB2 0.28 -0.05 0.16 -0.04 2.09 2.43 2c1sA1 GLU 92 HB3 0.41 0.03 -0.02 -0.04 1.99 2.38 2c1sA1 GLU 92 HG2 0.15 -0.04 -0.01 -0.04 2.34 2.41 2c1sA1 GLU 92 HG3 0.10 0.10 -0.04 -0.04 2.34 2.47 2c1sA1 MET 93 H 0.25 0.62 0.40 -0.55 8.47 9.19 2c1sA1 MET 93 HA 0.33 0.43 1.06 -0.75 4.52 5.58 2c1sA1 MET 93 HB2 0.21 0.00 0.05 -0.04 2.15 2.37 2c1sA1 MET 93 HB3 0.21 0.00 -0.07 -0.04 2.03 2.13 2c1sA1 MET 93 HG2 0.14 -0.06 -0.10 -0.04 2.63 2.57 2c1sA1 MET 93 HG3 0.20 0.13 0.00 -0.04 2.56 2.85 2c1sA1 MET 93 HE3 0.09 -0.01 -0.08 -0.04 2.10 2.06 2c1sA1 LEU 94 H 0.23 0.51 0.23 -0.55 8.37 8.78 2c1sA1 LEU 94 HA 0.12 0.21 0.84 -0.75 4.35 4.76 2c1sA1 LEU 94 HB2 0.13 -0.14 0.01 -0.04 1.64 1.59 2c1sA1 LEU 94 HB3 0.13 0.05 -0.18 -0.04 1.64 1.59 2c1sA1 LEU 94 HG -0.90 -0.01 -0.18 -0.04 1.64 0.51 2c1sA1 LEU 94 HD13 -1.45 0.01 -0.22 -0.04 0.93 -0.77 2c1sA1 LEU 94 HD23 -0.70 0.02 -0.25 -0.04 0.89 -0.07 2c1sA1 GLU 95 H 0.28 0.70 0.31 -0.55 8.60 9.35 2c1sA1 GLU 95 HA 0.20 0.10 0.85 -0.75 4.29 4.68 2c1sA1 GLU 95 HB2 0.41 0.06 0.27 -0.04 2.09 2.79 2c1sA1 GLU 95 HB3 0.16 -0.00 0.08 -0.04 1.99 2.19 2c1sA1 GLU 95 HG2 0.26 0.01 -0.05 -0.04 2.34 2.51 2c1sA1 GLU 95 HG3 -0.04 -0.01 0.01 -0.04 2.34 2.26 2c1sA1 MET 96 H 0.23 0.67 0.40 -0.55 8.47 9.22 2c1sA1 MET 96 HA 0.06 0.32 1.12 -0.75 4.52 5.26 2c1sA1 MET 96 HB2 0.54 -0.10 -0.09 -0.04 2.15 2.47 2c1sA1 MET 96 HB3 0.34 0.03 -0.07 -0.04 2.03 2.29 2c1sA1 MET 96 HG2 0.05 0.08 -0.54 -0.04 2.63 2.17 2c1sA1 MET 96 HG3 0.39 -0.01 -0.49 -0.04 2.56 2.41 2c1sA1 MET 96 HE3 -0.30 0.00 -0.44 -0.04 2.10 1.33 2c1sA1 ALA 97 H 0.03 0.70 0.48 -0.55 8.40 9.07 2c1sA1 ALA 97 HA -0.09 0.18 1.12 -0.75 4.34 4.79 2c1sA1 ALA 97 HB3 -0.11 0.00 0.14 -0.04 1.41 1.40 2c1sA1 TRP 98 H -0.56 0.57 0.38 -0.55 7.97 7.81 2c1sA1 TRP 98 HA -0.33 0.35 1.17 -0.75 4.62 5.05 2c1sA1 TRP 98 HB2 -0.86 0.05 -0.05 -0.04 3.23 2.33 2c1sA1 TRP 98 HB3 -0.99 -0.05 -0.25 -0.04 3.23 1.90 2c1sA1 TRP 98 HD1 0.14 -0.03 -0.45 -0.04 7.22 6.85 2c1sA1 TRP 98 HE1 0.07 0.13 -0.32 -0.04 10.20 10.04 2c1sA1 TRP 98 HE3 -0.18 0.05 -0.66 -0.04 7.59 6.76 2c1sA1 TRP 98 HZ2 0.00 0.03 -0.11 -0.04 7.44 7.32 2c1sA1 TRP 98 HZ3 -0.07 -0.02 -0.37 -0.04 7.13 6.63 2c1sA1 TRP 98 HH2 -0.03 0.04 -0.21 -0.04 7.19 6.95 2c1sA1 LEU 99 H 0.02 0.57 0.41 -0.55 8.37 8.83 2c1sA1 LEU 99 HA 0.12 0.37 0.95 -0.75 4.35 5.03 2c1sA1 LEU 99 HB2 0.00 -0.08 0.17 -0.04 1.64 1.69 2c1sA1 LEU 99 HB3 0.02 0.04 0.02 -0.04 1.64 1.68 2c1sA1 LEU 99 HG -0.07 -0.05 -0.19 -0.04 1.64 1.29 2c1sA1 LEU 99 HD13 -0.03 -0.01 -0.04 -0.04 0.93 0.80 2c1sA1 LEU 99 HD23 -0.09 0.02 0.03 -0.04 0.89 0.81 2c1sA1 LEU 100 H 0.30 0.66 0.26 -0.55 8.37 9.05 2c1sA1 LEU 100 HA 0.10 0.19 1.01 -0.75 4.35 4.89 2c1sA1 LEU 100 HB2 -0.06 -0.03 -0.06 -0.04 1.64 1.45 2c1sA1 LEU 100 HB3 0.24 -0.03 0.13 -0.04 1.64 1.94 2c1sA1 LEU 100 HG -0.00 0.02 -0.27 -0.04 1.64 1.35 2c1sA1 LEU 100 HD13 -0.03 0.02 -0.17 -0.04 0.93 0.71 2c1sA1 LEU 100 HD23 -0.15 -0.02 -0.08 -0.04 0.89 0.60 2c1sA1 ARG 101 H 0.07 0.83 0.40 -0.55 8.46 9.20 2c1sA1 ARG 101 HA 0.01 0.29 0.92 -0.75 4.34 4.81 2c1sA1 ARG 101 HB2 0.01 -0.04 0.04 -0.04 1.90 1.87 2c1sA1 ARG 101 HB3 0.02 -0.05 0.25 -0.04 1.80 1.98 2c1sA1 ARG 101 HG2 -0.00 -0.06 -0.05 -0.04 1.67 1.51 2c1sA1 ARG 101 HG3 -0.01 0.22 -0.19 -0.04 1.67 1.65 2c1sA1 ARG 101 HD2 -0.01 0.06 -0.07 -0.04 3.22 3.15 2c1sA1 ARG 101 HD3 -0.01 -0.06 -0.05 -0.04 3.22 3.07 2c1sA1 GLU 102 H -0.03 0.74 0.34 -0.55 8.60 9.10 2c1sA1 GLU 102 HA -0.03 -0.06 0.70 -0.75 4.29 4.15 2c1sA1 GLU 102 HB2 -0.07 0.15 0.18 -0.04 2.09 2.31 2c1sA1 GLU 102 HB3 -0.07 0.06 -0.25 -0.04 1.99 1.70 2c1sA1 GLU 102 HG2 -0.05 -0.08 0.03 -0.04 2.34 2.19 2c1sA1 GLU 102 HG3 -0.05 -0.03 -0.01 -0.04 2.34 2.21 2c1sA1 GLU 103 H -0.03 0.05 0.00 -0.55 8.60 8.08 2c1sA1 GLU 103 HA -0.02 0.09 0.66 -0.75 4.29 4.27 2c1sA1 GLU 103 HB2 -0.01 0.23 0.10 -0.04 2.09 2.37 2c1sA1 GLU 103 HB3 -0.02 -0.10 0.11 -0.04 1.99 1.94 2c1sA1 GLU 103 HG2 -0.02 0.07 -0.17 -0.04 2.34 2.18 2c1sA1 GLU 103 HG3 -0.01 0.01 0.03 -0.04 2.34 2.33 2c1sA1 VAL 104 H -0.03 0.16 0.12 -0.55 8.24 7.94 2c1sA1 VAL 104 HA -0.05 0.27 0.98 -0.75 4.13 4.58 2c1sA1 VAL 104 HB -0.06 -0.08 0.01 -0.04 2.12 1.94 2c1sA1 VAL 104 HG13 -0.12 0.06 -0.25 -0.04 0.97 0.61 2c1sA1 VAL 104 HG23 -0.05 -0.00 -0.15 -0.04 0.95 0.70 2c1sA1 PRO 105 HA -0.01 0.11 0.35 -0.51 4.44 4.38 2c1sA1 PRO 105 HB2 0.00 -0.01 -0.03 -0.04 2.28 2.19 2c1sA1 PRO 105 HB3 -0.00 0.04 0.08 -0.04 2.02 2.09 2c1sA1 PRO 105 HG2 -0.01 0.03 0.06 -0.04 2.03 2.07 2c1sA1 PRO 105 HG3 -0.02 0.07 0.06 -0.04 2.03 2.10 2c1sA1 PRO 105 HD2 -0.03 0.05 0.16 -0.04 3.68 3.82 2c1sA1 PRO 105 HD3 -0.04 0.20 0.24 -0.04 3.65 4.00 2c1sA1 SER 106 H -0.00 0.17 -0.14 -0.55 8.46 7.94 2c1sA1 SER 106 HA 0.01 0.22 0.46 -0.75 4.49 4.42 2c1sA1 SER 106 HB2 0.02 -0.05 0.17 -0.04 3.95 4.05 2c1sA1 SER 106 HB3 0.01 0.15 -0.16 -0.04 3.93 3.89 2c1sA1 ARG 107 H 0.02 0.21 0.14 -0.55 8.46 8.28 2c1sA1 ARG 107 HA 0.02 0.15 0.35 -0.75 4.34 4.10 2c1sA1 ARG 107 HB2 0.02 0.05 0.14 -0.04 1.90 2.07 2c1sA1 ARG 107 HB3 0.03 -0.00 0.10 -0.04 1.80 1.88 2c1sA1 ARG 107 HG2 0.03 -0.02 -0.00 -0.04 1.67 1.64 2c1sA1 ARG 107 HG3 0.02 0.04 0.06 -0.04 1.67 1.75 2c1sA1 ARG 107 HD2 0.02 0.02 0.01 -0.04 3.22 3.23 2c1sA1 ARG 107 HD3 0.02 -0.01 -0.02 -0.04 3.22 3.17 2c1sA1 LYS 108 H 0.05 0.10 -0.08 -0.55 8.42 7.93 2c1sA1 LYS 108 HA 0.10 0.09 0.40 -0.75 4.32 4.16 2c1sA1 LYS 108 HB2 0.09 0.05 0.09 -0.04 1.87 2.06 2c1sA1 LYS 108 HB3 0.06 -0.01 0.09 -0.04 1.79 1.88 2c1sA1 LYS 108 HG2 0.07 -0.10 -0.14 -0.04 1.46 1.24 2c1sA1 LYS 108 HG3 0.13 0.07 -0.49 -0.04 1.46 1.13 2c1sA1 LYS 108 HD2 0.08 0.03 -0.06 -0.04 1.69 1.69 2c1sA1 LYS 108 HD3 0.05 0.00 -0.03 -0.04 1.68 1.66 2c1sA1 LYS 108 HE2 0.05 0.03 -0.04 -0.04 2.99 2.98 2c1sA1 LYS 108 HE3 0.05 -0.03 -0.07 -0.04 2.99 2.90 2c1sA1 ASP 109 H 0.05 0.32 -0.75 -0.55 8.40 7.47 2c1sA1 ASP 109 HA 0.09 0.12 0.52 -0.75 4.63 4.61 2c1sA1 ASP 109 HB2 -0.03 0.14 0.04 -0.04 2.71 2.83 2c1sA1 ASP 109 HB3 -0.12 0.01 0.07 -0.04 2.70 2.61 2c1sA1 THR 110 H 0.06 0.63 -0.16 -0.55 8.28 8.26 2c1sA1 THR 110 HA -0.07 0.05 0.34 -0.75 4.39 3.95 2c1sA1 THR 110 HB 0.01 0.00 0.08 -0.04 4.32 4.37 2c1sA1 THR 110 HG23 0.01 0.06 0.14 -0.04 1.22 1.39 2c1sA1 TRP 111 H 0.26 0.16 -0.28 -0.55 7.97 7.56 2c1sA1 TRP 111 HA -0.00 0.05 0.34 -0.75 4.62 4.25 2c1sA1 TRP 111 HB2 -0.00 0.01 0.06 -0.04 3.23 3.25 2c1sA1 TRP 111 HB3 -0.00 -0.00 0.08 -0.04 3.23 3.27 2c1sA1 TRP 111 HD1 -0.00 0.30 0.13 -0.04 7.22 7.61 2c1sA1 TRP 111 HE1 -0.00 -0.02 0.02 -0.04 10.20 10.15 2c1sA1 TRP 111 HE3 -0.00 -0.00 -0.21 -0.04 7.59 7.33 2c1sA1 TRP 111 HZ2 -0.00 -0.01 -0.01 -0.04 7.44 7.38 2c1sA1 TRP 111 HZ3 -0.00 -0.00 -0.03 -0.04 7.13 7.05 2c1sA1 TRP 111 HH2 -0.00 -0.01 -0.01 -0.04 7.19 7.13 2c1sA1 LYS 112 H -1.10 0.37 -0.31 -0.55 8.42 6.82 2c1sA1 LYS 112 HA -0.61 0.17 0.77 -0.75 4.32 3.89 2c1sA1 LYS 112 HB2 -0.88 -0.02 0.15 -0.04 1.87 1.09 2c1sA1 LYS 112 HB3 -3.20 -0.05 0.03 -0.04 1.79 -1.47 2c1sA1 LYS 112 HG2 -0.97 0.21 0.07 -0.04 1.46 0.73 2c1sA1 LYS 112 HG3 -0.52 0.01 -0.16 -0.04 1.46 0.74 2c1sA1 LYS 112 HD2 -0.35 -0.02 0.01 -0.04 1.69 1.29 2c1sA1 LYS 112 HD3 -0.57 -0.03 0.02 -0.04 1.68 1.05 2c1sA1 LYS 112 HE2 -0.21 -0.04 0.04 -0.04 2.99 2.74 2c1sA1 LYS 112 HE3 -0.21 0.01 -0.01 -0.04 2.99 2.74 2c1sA1 ALA 113 H -0.22 0.53 -0.21 -0.55 8.40 7.95 2c1sA1 ALA 113 HA -0.16 0.04 0.22 -0.75 4.34 3.68 2c1sA1 ALA 113 HB3 -0.09 0.04 0.13 -0.04 1.41 1.44 2c1sA1 THR 114 H -0.08 0.21 -0.27 -0.55 8.28 7.58 2c1sA1 THR 114 HA -0.00 0.30 0.94 -0.75 4.39 4.87 2c1sA1 THR 114 HB -0.01 0.00 0.10 -0.04 4.32 4.36 2c1sA1 THR 114 HG23 -0.00 -0.01 -0.17 -0.04 1.22 0.99 2c1sA1 ARG 115 H 0.07 0.63 0.42 -0.55 8.46 9.03 2c1sA1 ARG 115 HA 0.01 0.17 0.94 -0.75 4.34 4.71 2c1sA1 ARG 115 HB2 0.26 -0.06 0.14 -0.04 1.90 2.20 2c1sA1 ARG 115 HB3 0.22 0.02 0.09 -0.04 1.80 2.09 2c1sA1 ARG 115 HG2 0.04 0.04 0.03 -0.04 1.67 1.74 2c1sA1 ARG 115 HG3 0.03 0.04 -0.07 -0.04 1.67 1.63 2c1sA1 ARG 115 HD2 0.10 -0.06 -0.01 -0.04 3.22 3.21 2c1sA1 ARG 115 HD3 0.12 0.01 0.01 -0.04 3.22 3.31 2c1sA1 VAL 116 H -0.15 0.23 0.25 -0.55 8.24 8.02 2c1sA1 VAL 116 HA -0.52 0.33 1.10 -0.75 4.13 4.29 2c1sA1 VAL 116 HB -0.18 0.00 -0.05 -0.04 2.12 1.86 2c1sA1 VAL 116 HG13 -0.18 -0.01 0.01 -0.04 0.97 0.75 2c1sA1 VAL 116 HG23 -0.33 0.03 0.09 -0.04 0.95 0.71 2c1sA1 GLY 117 H -1.56 0.52 0.38 -0.55 8.43 7.23 2c1sA1 GLY 117 HA2 -0.61 0.09 0.48 -0.51 4.01 3.47 2c1sA1 GLY 117 HA3 -1.28 0.02 0.40 -0.51 4.01 2.63 2c1sA1 THR 118 H -0.11 0.26 0.26 -0.55 8.28 8.14 2c1sA1 THR 118 HA -0.08 0.21 1.07 -0.75 4.39 4.83 2c1sA1 THR 118 HB 0.03 0.12 0.15 -0.04 4.32 4.58 2c1sA1 THR 118 HG23 -0.13 -0.02 -0.10 -0.04 1.22 0.93 2c1sA1 ASN 119 H 0.28 0.77 0.35 -0.55 8.53 9.38 2c1sA1 ASN 119 HA 0.17 0.08 0.74 -0.75 4.76 4.99 2c1sA1 ASN 119 HB2 0.56 0.01 -0.12 -0.04 2.88 3.29 2c1sA1 ASN 119 HB3 -0.14 -0.03 -0.08 -0.04 2.79 2.50 2c1sA1 ASN 119 HD21 0.25 -0.01 -0.02 -0.04 7.03 7.20 2c1sA1 ASN 119 HD22 0.16 -0.03 0.20 -0.04 7.74 8.02 2c1sA1 VAL 120 H 0.00 0.08 0.22 -0.55 8.24 7.99 2c1sA1 VAL 120 HA 0.19 0.42 1.03 -0.75 4.13 5.03 2c1sA1 VAL 120 HB 0.06 -0.07 0.13 -0.04 2.12 2.21 2c1sA1 VAL 120 HG13 0.14 0.03 -0.12 -0.04 0.97 0.99 2c1sA1 VAL 120 HG23 0.08 -0.00 -0.08 -0.04 0.95 0.90 2c1sA1 PHE 121 H 0.41 0.64 0.28 -0.55 8.34 9.11 2c1sA1 PHE 121 HA 0.19 0.29 0.95 -0.75 4.62 5.28 2c1sA1 PHE 121 HB2 0.01 -0.06 0.03 -0.04 3.15 3.09 2c1sA1 PHE 121 HB3 0.31 0.04 -0.14 -0.04 3.06 3.22 2c1sA1 PHE 121 HD2 0.15 0.06 -0.37 -0.04 7.28 7.08 2c1sA1 PHE 121 HE2 0.10 0.01 -0.32 -0.04 7.38 7.13 2c1sA1 PHE 121 HZ 0.19 -0.01 -0.25 -0.04 7.32 7.20 2c1sA1 THR 122 H 0.35 0.76 0.42 -0.55 8.28 9.27 2c1sA1 THR 122 HA 0.41 0.32 0.99 -0.75 4.39 5.36 2c1sA1 THR 122 HB 0.13 0.05 0.09 -0.04 4.32 4.54 2c1sA1 THR 122 HG23 0.15 -0.01 -0.13 -0.04 1.22 1.19 2c1sA1 ARG 123 H 0.08 0.22 0.22 -0.55 8.46 8.43 2c1sA1 ARG 123 HA -0.80 0.17 0.56 -0.75 4.34 3.52 2c1sA1 ARG 123 HB2 -0.68 -0.01 0.16 -0.04 1.90 1.33 2c1sA1 ARG 123 HB3 -0.21 -0.05 0.24 -0.04 1.80 1.75 2c1sA1 ARG 123 HG2 -0.28 -0.02 0.03 -0.04 1.67 1.35 2c1sA1 ARG 123 HG3 -0.38 0.02 -0.14 -0.04 1.67 1.14 2c1sA1 ARG 123 HD2 -0.49 -0.06 0.06 -0.04 3.22 2.69 2c1sA1 ARG 123 HD3 -1.25 0.12 0.08 -0.04 3.22 2.13 2c1sA1 VAL 124 H -0.30 0.46 0.15 -0.55 8.24 8.00 2c1sA1 VAL 124 HA -0.08 0.19 0.64 -0.75 4.13 4.13 2c1sA1 VAL 124 HB -0.11 -0.04 -0.08 -0.04 2.12 1.85 2c1sA1 VAL 124 HG13 -0.05 0.00 -0.01 -0.04 0.97 0.87 2c1sA1 VAL 124 HG23 -0.01 0.00 -0.18 -0.04 0.95 0.72