============================================================================= 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. TYR 22 0.840 16.312 -1.655 3.562 -99.200 -91.000 HIS 28 0.900 1.319 14.510 -9.919 -99.200 -91.000 PHE 40 1.000 11.998 12.366 3.795 -99.200 -91.000 PHE 44 1.000 18.356 21.837 10.356 -99.200 -91.000 TYR 66 0.840 19.204 8.534 9.836 -99.200 -91.000 TYR 88 0.840 23.924 6.650 12.865 -99.200 -91.000 PHE 97 1.000 24.309 7.441 6.925 -99.200 -91.000 PHE 99 1.000 21.291 13.382 0.714 -99.200 -91.000 PHE 110 1.000 16.568 18.478 0.474 -99.200 -91.000 PHE 115 1.000 29.182 9.882 -4.716 -99.200 -91.000 TRP 118 1.040 26.359 12.901 -9.394 -99.200 -91.000 TRP6 118 1.020 25.333 11.243 -10.678 -99.200 -91.000 TYR 119 0.840 22.007 19.232 -7.493 -99.200 -91.000 PHE 131 1.000 16.201 9.896 -10.689 -99.200 -91.000 PHE 144 1.000 12.687 17.197 -4.134 -99.200 -91.000 PHE 148 1.000 9.389 24.108 8.550 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 41biA1 VAL 3 HA 0.06 -0.08 0.18 -0.75 4.13 3.53 41biA1 VAL 3 HB 0.03 -0.19 -0.25 -0.04 2.12 1.68 41biA1 VAL 3 HG13 0.05 0.00 -0.40 -0.04 0.97 0.58 41biA1 VAL 3 HG23 0.08 0.07 -0.16 -0.04 0.95 0.90 41biA1 ARG 4 H 0.12 0.15 0.14 -0.55 8.46 8.33 41biA1 ARG 4 HA 0.10 0.12 0.70 -0.75 4.34 4.51 41biA1 ARG 4 HB2 0.15 -0.02 0.17 -0.04 1.90 2.16 41biA1 ARG 4 HB3 0.12 0.06 -0.01 -0.04 1.80 1.94 41biA1 ARG 4 HG2 0.04 0.02 0.03 -0.04 1.67 1.71 41biA1 ARG 4 HG3 0.05 -0.01 -0.05 -0.04 1.67 1.62 41biA1 ARG 4 HD2 0.01 -0.02 0.01 -0.04 3.22 3.18 41biA1 ARG 4 HD3 -0.02 0.01 0.03 -0.04 3.22 3.20 41biA1 SER 5 H 0.14 0.20 0.22 -0.55 8.46 8.47 41biA1 SER 5 HA 0.21 0.37 0.94 -0.75 4.49 5.25 41biA1 SER 5 HB2 0.09 -0.00 -0.11 -0.04 3.95 3.89 41biA1 SER 5 HB3 0.09 -0.16 -0.09 -0.04 3.93 3.73 41biA1 LEU 6 H 0.11 0.15 0.01 -0.55 8.37 8.08 41biA1 LEU 6 HA 0.18 0.08 0.65 -0.75 4.35 4.51 41biA1 LEU 6 HB2 0.43 0.01 -0.44 -0.04 1.64 1.60 41biA1 LEU 6 HB3 0.19 -0.01 0.08 -0.04 1.64 1.87 41biA1 LEU 6 HG 0.26 0.12 -0.09 -0.04 1.64 1.88 41biA1 LEU 6 HD13 0.35 -0.01 0.00 -0.04 0.93 1.24 41biA1 LEU 6 HD23 0.43 -0.02 -0.11 -0.04 0.89 1.14 41biA1 ASN 7 H 0.11 0.21 0.25 -0.55 8.53 8.55 41biA1 ASN 7 HA 0.04 0.34 1.14 -0.75 4.76 5.53 41biA1 ASN 7 HB2 0.06 0.12 0.06 -0.04 2.88 3.08 41biA1 ASN 7 HB3 0.02 -0.01 0.08 -0.04 2.79 2.84 41biA1 ALA 8 H 0.03 0.49 0.36 -0.55 8.40 8.74 41biA1 ALA 8 HA -0.03 0.17 0.77 -0.75 4.34 4.48 41biA1 ALA 8 HB3 -0.18 0.01 -0.12 -0.04 1.41 1.08 41biA1 THR 9 H -0.01 0.38 0.32 -0.55 8.28 8.41 41biA1 THR 9 HA 0.14 0.20 0.90 -0.75 4.39 4.88 41biA1 THR 9 HB 0.04 0.06 0.14 -0.04 4.32 4.52 41biA1 THR 9 HG23 0.01 0.03 -0.09 -0.04 1.22 1.12 41biA1 LEU 10 H 0.13 0.21 0.22 -0.55 8.37 8.39 41biA1 LEU 10 HA 0.03 0.32 1.00 -0.75 4.35 4.94 41biA1 LEU 10 HB2 -0.12 -0.05 0.02 -0.04 1.64 1.45 41biA1 LEU 10 HB3 -0.07 0.01 -0.07 -0.04 1.64 1.46 41biA1 LEU 10 HG -0.30 -0.06 -0.31 -0.04 1.64 0.93 41biA1 LEU 10 HD13 -1.12 -0.01 -0.14 -0.04 0.93 -0.38 41biA1 LEU 10 HD23 -0.04 0.02 -0.12 -0.04 0.89 0.70 41biA1 ARG 11 H 0.17 0.65 0.28 -0.55 8.46 9.00 41biA1 ARG 11 HA 0.10 0.28 0.76 -0.75 4.34 4.73 41biA1 ARG 11 HB2 0.06 -0.03 -0.20 -0.04 1.90 1.69 41biA1 ARG 11 HB3 0.06 -0.07 0.05 -0.04 1.80 1.79 41biA1 ARG 11 HG2 0.01 -0.12 -0.16 -0.04 1.67 1.37 41biA1 ARG 11 HG3 0.03 0.08 -0.32 -0.04 1.67 1.41 41biA1 ARG 11 HD2 0.03 -0.04 -0.06 -0.04 3.22 3.11 41biA1 ARG 11 HD3 0.03 0.08 -0.05 -0.04 3.22 3.24 41biA1 ASP 12 H 0.03 0.45 0.17 -0.55 8.40 8.50 41biA1 ASP 12 HA -0.55 0.24 0.58 -0.75 4.63 4.15 41biA1 ASP 12 HB2 -0.49 -0.00 0.13 -0.04 2.71 2.31 41biA1 ASP 12 HB3 -0.15 0.08 0.01 -0.04 2.70 2.60 41biA1 SER 13 H -0.32 0.28 0.28 -0.55 8.46 8.16 41biA1 SER 13 HA -0.08 0.11 0.24 -0.75 4.49 4.00 41biA1 SER 13 HB2 -0.08 0.01 0.14 -0.04 3.95 3.98 41biA1 SER 13 HB3 -0.14 0.05 0.07 -0.04 3.93 3.86 41biA1 GLN 14 H -0.10 -0.08 -0.99 -0.55 8.47 6.76 41biA1 GLN 14 HA 0.02 0.19 0.63 -0.75 4.36 4.45 41biA1 GLN 14 HB2 -0.05 -0.06 -0.05 -0.04 2.15 1.95 41biA1 GLN 14 HB3 -0.07 -0.05 -0.13 -0.04 2.02 1.73 41biA1 GLN 14 HG2 0.11 0.06 0.02 -0.04 2.40 2.55 41biA1 GLN 14 HG3 0.14 0.03 0.12 -0.04 2.39 2.63 41biA1 GLN 14 HE21 0.01 -0.02 -0.01 -0.04 6.97 6.91 41biA1 GLN 14 HE22 0.05 0.06 0.03 -0.04 7.69 7.79 41biA1 GLN 15 H -0.03 0.60 -0.20 -0.55 8.47 8.29 41biA1 GLN 15 HA 0.01 0.08 0.23 -0.75 4.36 3.93 41biA1 GLN 15 HB2 0.16 0.20 0.11 -0.04 2.15 2.58 41biA1 GLN 15 HB3 0.08 -0.04 0.14 -0.04 2.02 2.16 41biA1 GLN 15 HG2 0.04 -0.07 -0.59 -0.04 2.40 1.73 41biA1 GLN 15 HG3 0.06 -0.01 -0.19 -0.04 2.39 2.21 41biA1 GLN 15 HE21 0.02 -0.01 -0.04 -0.04 6.97 6.90 41biA1 GLN 15 HE22 0.02 0.00 -0.07 -0.04 7.69 7.61 41biA1 LYS 16 H -0.14 -0.11 -0.41 -0.55 8.42 7.20 41biA1 LYS 16 HA -0.29 0.13 0.66 -0.75 4.32 4.06 41biA1 LYS 16 HB2 -0.15 -0.11 -0.05 -0.04 1.87 1.52 41biA1 LYS 16 HB3 -0.18 0.03 -0.20 -0.04 1.79 1.40 41biA1 LYS 16 HG2 -1.47 0.02 -0.24 -0.04 1.46 -0.27 41biA1 LYS 16 HG3 -0.44 -0.02 -0.20 -0.04 1.46 0.76 41biA1 LYS 16 HD2 -0.21 -0.14 -0.33 -0.04 1.69 0.97 41biA1 LYS 16 HD3 -0.20 0.05 -0.19 -0.04 1.68 1.30 41biA1 LYS 16 HE2 -0.08 -0.13 -0.15 -0.04 2.99 2.60 41biA1 LYS 16 HE3 -0.02 0.21 -0.16 -0.04 2.99 2.98 41biA1 SER 17 H -0.05 0.59 0.38 -0.55 8.46 8.83 41biA1 SER 17 HA 0.03 0.18 0.89 -0.75 4.49 4.83 41biA1 SER 17 HB2 0.00 0.02 0.14 -0.04 3.95 4.06 41biA1 SER 17 HB3 0.01 0.05 0.12 -0.04 3.93 4.07 41biA1 LEU 18 H 0.04 0.23 0.29 -0.55 8.37 8.38 41biA1 LEU 18 HA 0.03 0.33 1.05 -0.75 4.35 5.00 41biA1 LEU 18 HB2 0.09 -0.01 0.15 -0.04 1.64 1.83 41biA1 LEU 18 HB3 0.07 -0.00 0.03 -0.04 1.64 1.69 41biA1 LEU 18 HG 0.10 0.10 -0.04 -0.04 1.64 1.76 41biA1 LEU 18 HD13 0.05 -0.01 -0.12 -0.04 0.93 0.81 41biA1 LEU 18 HD23 0.11 -0.01 -0.37 -0.04 0.89 0.57 41biA1 VAL 19 H 0.00 0.59 0.44 -0.55 8.24 8.72 41biA1 VAL 19 HA -0.06 0.12 0.87 -0.75 4.13 4.31 41biA1 VAL 19 HB -0.03 0.12 0.08 -0.04 2.12 2.26 41biA1 VAL 19 HG13 -0.01 -0.00 -0.40 -0.04 0.97 0.52 41biA1 VAL 19 HG23 -0.00 -0.00 -0.31 -0.04 0.95 0.60 41biA1 MET 20 H -0.06 0.25 0.15 -0.55 8.47 8.26 41biA1 MET 20 HA -0.05 0.11 0.64 -0.75 4.52 4.47 41biA1 MET 20 HB2 -0.07 -0.01 0.15 -0.04 2.15 2.18 41biA1 MET 20 HB3 -0.07 0.12 -0.07 -0.04 2.03 1.97 41biA1 MET 20 HG2 -0.11 -0.08 -0.08 -0.04 2.63 2.31 41biA1 MET 20 HG3 -0.13 -0.01 -0.02 -0.04 2.56 2.35 41biA1 MET 20 HE3 -0.13 -0.01 -0.06 -0.04 2.10 1.86 41biA1 SER 21 H -0.01 0.41 0.19 -0.55 8.46 8.50 41biA1 SER 21 HA 0.00 0.07 0.43 -0.75 4.49 4.23 41biA1 SER 21 HB2 0.02 0.00 -0.17 -0.04 3.95 3.76 41biA1 SER 21 HB3 0.02 -0.12 -0.06 -0.04 3.93 3.73 41biA1 GLY 22 H 0.02 -0.06 0.08 -0.55 8.43 7.92 41biA1 GLY 22 HA2 0.00 0.29 0.75 -0.51 4.01 4.54 41biA1 GLY 22 HA3 0.03 -0.01 0.40 -0.51 4.01 3.92 41biA1 PRO 23 HA -0.19 0.13 0.38 -0.51 4.44 4.26 41biA1 PRO 23 HB2 -0.33 0.05 -0.04 -0.04 2.28 1.91 41biA1 PRO 23 HB3 -0.09 0.04 0.09 -0.04 2.02 2.02 41biA1 PRO 23 HG2 0.31 0.03 0.06 -0.04 2.03 2.39 41biA1 PRO 23 HG3 0.11 0.06 0.07 -0.04 2.03 2.23 41biA1 PRO 23 HD2 0.07 0.07 0.22 -0.04 3.68 4.01 41biA1 PRO 23 HD3 0.02 0.19 0.16 -0.04 3.65 3.98 41biA1 TYR 24 H 0.10 -0.07 -0.43 -0.55 8.29 7.33 41biA1 TYR 24 HA 0.00 0.23 0.75 -0.75 4.56 4.79 41biA1 TYR 24 HB2 0.01 -0.04 -0.01 -0.04 3.06 2.98 41biA1 TYR 24 HB3 0.02 0.02 0.18 -0.04 2.98 3.16 41biA1 TYR 24 HD2 0.01 0.10 -0.10 -0.04 7.15 7.12 41biA1 TYR 24 HE2 0.01 -0.07 -0.08 -0.04 6.85 6.66 41biA1 GLU 25 H 0.04 0.13 -0.06 -0.55 8.60 8.17 41biA1 GLU 25 HA 0.07 0.27 0.90 -0.75 4.29 4.79 41biA1 GLU 25 HB2 0.05 -0.27 0.09 -0.04 2.09 1.91 41biA1 GLU 25 HB3 0.05 0.11 -0.08 -0.04 1.99 2.02 41biA1 GLU 25 HG2 0.07 0.13 0.14 -0.04 2.34 2.64 41biA1 GLU 25 HG3 0.07 -0.03 -0.10 -0.04 2.34 2.24 41biA1 LEU 26 H 0.05 0.25 0.20 -0.55 8.37 8.33 41biA1 LEU 26 HA 0.00 0.25 0.86 -0.75 4.35 4.71 41biA1 LEU 26 HB2 0.05 -0.01 0.10 -0.04 1.64 1.74 41biA1 LEU 26 HB3 0.04 0.03 -0.06 -0.04 1.64 1.61 41biA1 LEU 26 HG 0.01 0.03 -0.09 -0.04 1.64 1.55 41biA1 LEU 26 HD13 -0.04 0.01 -0.26 -0.04 0.93 0.59 41biA1 LEU 26 HD23 0.12 0.01 -0.13 -0.04 0.89 0.84 41biA1 LYS 27 H 0.02 0.81 0.39 -0.55 8.42 9.08 41biA1 LYS 27 HA 0.06 0.21 0.81 -0.75 4.32 4.64 41biA1 LYS 27 HB2 0.02 0.00 -0.10 -0.04 1.87 1.75 41biA1 LYS 27 HB3 0.03 -0.00 -0.18 -0.04 1.79 1.60 41biA1 LYS 27 HG2 0.05 0.03 -0.47 -0.04 1.46 1.02 41biA1 LYS 27 HG3 0.03 -0.14 -0.43 -0.04 1.46 0.88 41biA1 LYS 27 HD2 0.02 -0.04 -0.14 -0.04 1.69 1.48 41biA1 LYS 27 HD3 0.03 0.04 -0.20 -0.04 1.68 1.50 41biA1 LYS 27 HE2 0.03 -0.03 -0.13 -0.04 2.99 2.82 41biA1 LYS 27 HE3 0.03 -0.11 -0.09 -0.04 2.99 2.78 41biA1 ALA 28 H 0.05 0.51 0.21 -0.55 8.40 8.62 41biA1 ALA 28 HA 0.02 0.45 1.07 -0.75 4.34 5.13 41biA1 ALA 28 HB3 0.03 -0.02 -0.00 -0.04 1.41 1.38 41biA1 LEU 29 H -0.02 0.72 0.29 -0.55 8.37 8.81 41biA1 LEU 29 HA -0.03 0.01 0.65 -0.75 4.35 4.23 41biA1 LEU 29 HB2 0.04 0.11 0.07 -0.04 1.64 1.82 41biA1 LEU 29 HB3 0.02 -0.07 0.13 -0.04 1.64 1.69 41biA1 LEU 29 HG 0.01 -0.03 -0.30 -0.04 1.64 1.28 41biA1 LEU 29 HD13 0.01 0.04 -0.19 -0.04 0.93 0.74 41biA1 LEU 29 HD23 0.02 0.02 -0.11 -0.04 0.89 0.78 41biA1 HIS 30 H 0.06 0.11 0.14 -0.55 8.41 8.17 41biA1 HIS 30 HA 0.01 0.14 0.78 -0.75 4.63 4.81 41biA1 HIS 30 HB2 0.01 -0.05 0.16 -0.04 3.26 3.34 41biA1 HIS 30 HB3 0.01 0.04 -0.04 -0.04 3.20 3.17 41biA1 HIS 30 HD2 0.01 0.08 -0.05 -0.04 6.97 6.97 41biA1 HIS 30 HE1 0.00 0.04 -0.01 -0.04 7.75 7.73 41biA1 LEU 31 H 0.07 0.37 0.25 -0.55 8.37 8.51 41biA1 LEU 31 HA 0.04 0.09 0.62 -0.75 4.35 4.36 41biA1 LEU 31 HB2 0.02 0.05 -0.16 -0.04 1.64 1.51 41biA1 LEU 31 HB3 0.02 -0.00 -0.05 -0.04 1.64 1.57 41biA1 LEU 31 HG 0.01 -0.07 -0.38 -0.04 1.64 1.17 41biA1 LEU 31 HD13 0.02 -0.00 -0.11 -0.04 0.93 0.79 41biA1 LEU 31 HD23 0.00 0.02 -0.21 -0.04 0.89 0.66 41biA1 GLN 32 H 0.03 0.31 0.16 -0.55 8.47 8.42 41biA1 GLN 32 HA 0.03 0.15 0.49 -0.75 4.36 4.28 41biA1 GLN 32 HB2 0.04 0.10 -0.06 -0.04 2.15 2.19 41biA1 GLN 32 HB3 0.02 -0.02 0.01 -0.04 2.02 1.99 41biA1 GLN 32 HG2 0.02 -0.05 -0.01 -0.04 2.40 2.32 41biA1 GLN 32 HG3 0.02 0.02 0.14 -0.04 2.39 2.53 41biA1 GLN 32 HE21 0.01 0.01 0.00 -0.04 6.97 6.95 41biA1 GLN 32 HE22 0.02 0.01 0.03 -0.04 7.69 7.70 41biA1 GLY 33 H 0.02 0.22 0.15 -0.55 8.43 8.27 41biA1 GLY 33 HA2 0.01 0.11 0.31 -0.51 4.01 3.94 41biA1 GLY 33 HA3 0.01 0.15 0.65 -0.51 4.01 4.31 41biA1 GLN 34 H 0.01 0.22 0.20 -0.55 8.47 8.35 41biA1 GLN 34 HA 0.00 0.14 0.49 -0.75 4.36 4.25 41biA1 GLN 34 HB2 0.00 0.07 0.08 -0.04 2.15 2.26 41biA1 GLN 34 HB3 0.00 0.04 0.13 -0.04 2.02 2.15 41biA1 ASP 35 H 0.01 0.05 -0.36 -0.55 8.40 7.55 41biA1 ASP 35 HA 0.00 0.10 0.39 -0.75 4.63 4.37 41biA1 ASP 35 HB2 0.01 0.01 0.13 -0.04 2.71 2.82 41biA1 ASP 35 HB3 0.01 0.02 -0.15 -0.04 2.70 2.55 41biA1 MET 36 H 0.01 0.37 -0.66 -0.55 8.47 7.64 41biA1 MET 36 HA 0.01 0.05 0.25 -0.75 4.52 4.07 41biA1 MET 36 HB2 0.01 0.10 0.01 -0.04 2.15 2.24 41biA1 MET 36 HB3 0.01 0.02 -0.13 -0.04 2.03 1.88 41biA1 MET 36 HG2 0.01 0.01 -0.06 -0.04 2.63 2.55 41biA1 MET 36 HG3 0.01 0.01 0.05 -0.04 2.56 2.59 41biA1 MET 36 HE3 0.02 -0.04 0.02 -0.04 2.10 2.06 41biA1 GLU 37 H -0.00 0.35 -0.58 -0.55 8.60 7.82 41biA1 GLU 37 HA -0.01 0.06 0.40 -0.75 4.29 3.98 41biA1 GLU 37 HB2 -0.01 -0.02 0.11 -0.04 2.09 2.12 41biA1 GLU 37 HB3 -0.01 0.03 0.14 -0.04 1.99 2.12 41biA1 GLU 37 HG2 -0.01 0.01 0.04 -0.04 2.34 2.34 41biA1 GLU 37 HG3 -0.01 0.01 -0.27 -0.04 2.34 2.02 41biA1 GLN 38 H -0.01 0.36 -0.48 -0.55 8.47 7.78 41biA1 GLN 38 HA -0.03 0.12 0.32 -0.75 4.36 4.01 41biA1 GLN 38 HB2 -0.02 -0.03 0.17 -0.04 2.15 2.23 41biA1 GLN 38 HB3 -0.02 -0.06 0.03 -0.04 2.02 1.94 41biA1 GLN 38 HG2 -0.01 0.42 0.13 -0.04 2.40 2.90 41biA1 GLN 38 HG3 -0.01 -0.03 -0.11 -0.04 2.39 2.20 41biA1 GLN 38 HE21 0.00 -0.05 -0.01 -0.04 6.97 6.87 41biA1 GLN 38 HE22 0.00 0.01 -0.01 -0.04 7.69 7.65 41biA1 GLN 39 H -0.03 0.29 -0.87 -0.55 8.47 7.32 41biA1 GLN 39 HA -0.04 0.18 0.63 -0.75 4.36 4.38 41biA1 GLN 39 HB2 -0.01 -0.12 0.07 -0.04 2.15 2.06 41biA1 GLN 39 HB3 -0.01 0.48 0.13 -0.04 2.02 2.57 41biA1 GLN 39 HG2 -0.03 -0.04 -0.30 -0.04 2.40 1.99 41biA1 GLN 39 HG3 -0.02 0.08 -0.11 -0.04 2.39 2.30 41biA1 GLN 39 HE21 0.01 -0.09 -0.04 -0.04 6.97 6.81 41biA1 GLN 39 HE22 -0.00 0.05 -0.05 -0.04 7.69 7.64 41biA1 VAL 40 H -0.09 0.46 0.30 -0.55 8.24 8.36 41biA1 VAL 40 HA -0.20 0.06 0.52 -0.75 4.13 3.75 41biA1 VAL 40 HB -0.27 -0.01 0.06 -0.04 2.12 1.86 41biA1 VAL 40 HG13 -0.82 -0.01 -0.26 -0.04 0.97 -0.15 41biA1 VAL 40 HG23 -0.17 -0.01 -0.08 -0.04 0.95 0.66 41biA1 VAL 41 H -0.21 0.18 0.23 -0.55 8.24 7.89 41biA1 VAL 41 HA -0.10 0.20 0.91 -0.75 4.13 4.39 41biA1 VAL 41 HB -0.11 -0.04 0.23 -0.04 2.12 2.16 41biA1 VAL 41 HG13 -0.03 -0.01 -0.08 -0.04 0.97 0.81 41biA1 VAL 41 HG23 -0.05 0.02 -0.05 -0.04 0.95 0.84 41biA1 PHE 42 H 0.10 0.63 0.36 -0.55 8.34 8.88 41biA1 PHE 42 HA -0.14 0.17 0.89 -0.75 4.62 4.78 41biA1 PHE 42 HB2 -0.15 0.01 0.06 -0.04 3.15 3.02 41biA1 PHE 42 HB3 -0.17 0.02 -0.07 -0.04 3.06 2.80 41biA1 PHE 42 HD2 -0.18 0.10 -0.12 -0.04 7.28 7.04 41biA1 PHE 42 HE2 -0.19 -0.04 -0.10 -0.04 7.38 7.02 41biA1 PHE 42 HZ -0.20 -0.05 -0.12 -0.04 7.32 6.91 41biA1 SER 43 H -0.02 0.56 0.08 -0.55 8.46 8.54 41biA1 SER 43 HA 0.03 0.20 0.73 -0.75 4.49 4.70 41biA1 SER 43 HB2 -0.02 -0.06 -0.03 -0.04 3.95 3.80 41biA1 SER 43 HB3 -0.03 -0.04 0.05 -0.04 3.93 3.87 41biA1 MET 44 H 0.02 0.79 0.20 -0.55 8.47 8.92 41biA1 MET 44 HA -0.08 0.23 0.90 -0.75 4.52 4.81 41biA1 MET 44 HB2 -0.12 -0.06 -0.01 -0.04 2.15 1.92 41biA1 MET 44 HB3 -0.07 0.04 0.12 -0.04 2.03 2.08 41biA1 MET 44 HG2 -0.67 0.01 -0.37 -0.04 2.63 1.55 41biA1 MET 44 HG3 -0.24 0.04 -0.05 -0.04 2.56 2.26 41biA1 MET 44 HE3 0.06 -0.02 -0.14 -0.04 2.10 1.96 41biA1 SER 45 H -0.07 0.58 0.38 -0.55 8.46 8.81 41biA1 SER 45 HA 0.01 0.26 0.96 -0.75 4.49 4.97 41biA1 SER 45 HB2 0.06 -0.09 0.11 -0.04 3.95 3.98 41biA1 SER 45 HB3 0.06 0.07 -0.16 -0.04 3.93 3.86 41biA1 PHE 46 H 0.29 0.66 0.28 -0.55 8.34 9.02 41biA1 PHE 46 HA 0.07 0.19 0.95 -0.75 4.62 5.07 41biA1 PHE 46 HB2 0.05 -0.07 0.23 -0.04 3.15 3.32 41biA1 PHE 46 HB3 0.05 0.03 0.08 -0.04 3.06 3.18 41biA1 PHE 46 HD2 0.06 0.11 -0.07 -0.04 7.28 7.33 41biA1 PHE 46 HE2 0.08 -0.01 -0.15 -0.04 7.38 7.26 41biA1 PHE 46 HZ 0.10 -0.04 -0.13 -0.04 7.32 7.21 41biA1 VAL 47 H 0.08 0.31 0.14 -0.55 8.24 8.22 41biA1 VAL 47 HA 0.07 0.11 0.75 -0.75 4.13 4.30 41biA1 VAL 47 HB 0.04 0.04 0.24 -0.04 2.12 2.39 41biA1 VAL 47 HG13 0.04 0.03 -0.16 -0.04 0.97 0.83 41biA1 VAL 47 HG23 0.05 0.03 -0.33 -0.04 0.95 0.66 41biA1 GLN 48 H 0.04 0.58 0.33 -0.55 8.47 8.87 41biA1 GLN 48 HA 0.04 0.09 0.60 -0.75 4.36 4.33 41biA1 GLN 48 HB2 0.02 -0.04 0.00 -0.04 2.15 2.10 41biA1 GLN 48 HB3 0.02 -0.01 0.09 -0.04 2.02 2.08 41biA1 GLN 48 HG2 0.01 0.04 -0.17 -0.04 2.40 2.25 41biA1 GLN 48 HG3 0.02 -0.00 0.05 -0.04 2.39 2.41 41biA1 GLN 48 HE21 -0.00 -0.03 -0.05 -0.04 6.97 6.86 41biA1 GLN 48 HE22 0.00 0.00 -0.10 -0.04 7.69 7.55 41biA1 GLY 49 H 0.03 0.29 0.24 -0.55 8.43 8.44 41biA1 GLY 49 HA2 0.01 -0.01 0.30 -0.51 4.01 3.80 41biA1 GLY 49 HA3 0.02 0.13 0.44 -0.51 4.01 4.09 41biA1 GLU 50 H 0.01 0.15 0.10 -0.55 8.60 8.31 41biA1 GLU 50 HA 0.02 0.08 0.64 -0.75 4.29 4.28 41biA1 GLU 50 HB2 0.01 0.00 0.14 -0.04 2.09 2.21 41biA1 GLU 50 HB3 0.01 0.03 -0.01 -0.04 1.99 1.98 41biA1 GLU 51 H 0.02 0.16 0.23 -0.55 8.60 8.47 41biA1 GLU 51 HA 0.04 0.33 1.33 -0.75 4.29 5.23 41biA1 GLU 51 HB2 0.05 0.23 0.31 -0.04 2.09 2.64 41biA1 GLU 51 HB3 0.05 -0.01 -0.01 -0.04 1.99 1.98 41biA1 GLU 51 HG2 0.04 -0.02 0.06 -0.04 2.34 2.37 41biA1 GLU 51 HG3 0.03 -0.07 -0.10 -0.04 2.34 2.16 41biA1 SER 52 H 0.03 0.80 0.39 -0.55 8.46 9.13 41biA1 SER 52 HA 0.02 0.16 0.68 -0.75 4.49 4.60 41biA1 SER 52 HB2 0.02 0.13 0.04 -0.04 3.95 4.09 41biA1 SER 52 HB3 0.02 -0.08 0.15 -0.04 3.93 3.98 41biA1 ASN 53 H 0.02 0.16 0.17 -0.55 8.53 8.33 41biA1 ASN 53 HA 0.02 0.14 0.43 -0.75 4.76 4.60 41biA1 ASP 54 H 0.02 -0.14 -0.33 -0.55 8.40 7.40 41biA1 ASP 54 HA 0.02 0.14 0.53 -0.75 4.63 4.57 41biA1 ASP 54 HB2 0.02 -0.09 0.07 -0.04 2.71 2.66 41biA1 ASP 54 HB3 0.02 0.05 -0.10 -0.04 2.70 2.63 41biA1 LYS 55 H 0.03 -0.11 -0.06 -0.55 8.42 7.73 41biA1 LYS 55 HA 0.03 0.35 0.92 -0.75 4.32 4.86 41biA1 LYS 55 HB2 0.03 -0.14 0.09 -0.04 1.87 1.81 41biA1 LYS 55 HB3 0.04 0.13 -0.08 -0.04 1.79 1.83 41biA1 LYS 55 HG2 0.04 0.08 -0.12 -0.04 1.46 1.42 41biA1 LYS 55 HG3 0.03 -0.07 -0.17 -0.04 1.46 1.22 41biA1 LYS 55 HD2 0.03 -0.04 -0.07 -0.04 1.69 1.57 41biA1 LYS 55 HD3 0.03 0.05 -0.08 -0.04 1.68 1.64 41biA1 LYS 55 HE2 0.05 0.03 -0.08 -0.04 2.99 2.95 41biA1 LYS 55 HE3 0.05 -0.03 -0.07 -0.04 2.99 2.89 41biA1 ILE 56 H 0.05 0.61 0.17 -0.55 8.25 8.53 41biA1 ILE 56 HA 0.09 0.17 0.83 -0.75 4.18 4.52 41biA1 ILE 56 HB 0.13 -0.01 0.06 -0.04 1.89 2.03 41biA1 ILE 56 HG12 0.08 0.06 -0.10 -0.04 1.49 1.49 41biA1 ILE 56 HG13 0.06 -0.17 -0.88 -0.04 1.21 0.18 41biA1 ILE 56 HG23 0.27 0.01 -0.10 -0.04 0.93 1.07 41biA1 ILE 56 HD13 0.07 -0.00 -0.11 -0.04 0.88 0.80 41biA1 PRO 57 HA 0.08 0.23 0.68 -0.51 4.44 4.92 41biA1 PRO 57 HB2 0.06 0.07 -0.24 -0.04 2.28 2.13 41biA1 PRO 57 HB3 0.05 -0.06 -0.08 -0.04 2.02 1.89 41biA1 PRO 57 HG2 0.08 0.22 -0.14 -0.04 2.03 2.15 41biA1 PRO 57 HG3 0.05 -0.13 -0.43 -0.04 2.03 1.48 41biA1 PRO 57 HD2 0.10 0.10 0.15 -0.04 3.68 3.98 41biA1 PRO 57 HD3 0.06 0.22 -0.07 -0.04 3.65 3.82 41biA1 VAL 58 H 0.12 0.71 0.50 -0.55 8.24 9.02 41biA1 VAL 58 HA -0.05 0.24 1.02 -0.75 4.13 4.59 41biA1 VAL 58 HB -0.14 0.08 0.12 -0.04 2.12 2.14 41biA1 VAL 58 HG13 -0.26 0.00 -0.28 -0.04 0.97 0.38 41biA1 VAL 58 HG23 0.15 -0.03 -0.14 -0.04 0.95 0.89 41biA1 ALA 59 H -0.01 0.52 0.38 -0.55 8.40 8.75 41biA1 ALA 59 HA 0.24 0.35 0.84 -0.75 4.34 5.02 41biA1 ALA 59 HB3 0.12 -0.02 0.08 -0.04 1.41 1.55 41biA1 LEU 60 H 0.26 0.32 0.14 -0.55 8.37 8.54 41biA1 LEU 60 HA -0.03 0.21 0.90 -0.75 4.35 4.67 41biA1 LEU 60 HB2 -0.15 -0.00 0.18 -0.04 1.64 1.63 41biA1 LEU 60 HB3 -0.30 0.00 0.01 -0.04 1.64 1.31 41biA1 LEU 60 HG -0.19 -0.04 -0.37 -0.04 1.64 0.99 41biA1 LEU 60 HD13 -1.15 -0.00 -0.12 -0.04 0.93 -0.38 41biA1 LEU 60 HD23 -0.46 0.03 -0.11 -0.04 0.89 0.31 41biA1 GLY 61 H -0.02 0.56 0.25 -0.55 8.43 8.68 41biA1 GLY 61 HA2 -0.59 0.16 1.11 -0.51 4.01 4.17 41biA1 GLY 61 HA3 -0.89 0.06 0.39 -0.51 4.01 3.05 41biA1 LEU 62 H -0.35 0.56 0.31 -0.55 8.37 8.34 41biA1 LEU 62 HA -0.33 0.14 0.95 -0.75 4.35 4.36 41biA1 LEU 62 HB2 -0.22 -0.07 0.09 -0.04 1.64 1.40 41biA1 LEU 62 HB3 -0.26 0.07 0.07 -0.04 1.64 1.48 41biA1 LEU 62 HG -0.21 0.02 -0.04 -0.04 1.64 1.37 41biA1 LEU 62 HD13 -0.20 -0.01 -0.08 -0.04 0.93 0.60 41biA1 LEU 62 HD23 -0.37 -0.02 -0.28 -0.04 0.89 0.18 41biA1 LYS 63 H -0.20 0.74 0.29 -0.55 8.42 8.69 41biA1 LYS 63 HA -0.08 -0.03 0.34 -0.75 4.32 3.80 41biA1 LYS 63 HB2 -0.07 0.05 -0.25 -0.04 1.87 1.55 41biA1 LYS 63 HB3 -0.10 -0.00 0.13 -0.04 1.79 1.77 41biA1 LYS 63 HG2 -0.04 0.01 -0.22 -0.04 1.46 1.17 41biA1 LYS 63 HG3 -0.02 -0.01 -0.05 -0.04 1.46 1.34 41biA1 LYS 63 HD2 -0.02 0.01 -0.06 -0.04 1.69 1.58 41biA1 LYS 63 HD3 -0.05 -0.03 -0.04 -0.04 1.68 1.52 41biA1 LYS 63 HE2 -0.02 -0.03 -0.09 -0.04 2.99 2.80 41biA1 LYS 63 HE3 -0.01 0.06 -0.05 -0.04 2.99 2.96 41biA1 GLU 64 H -0.06 0.14 0.18 -0.55 8.60 8.32 41biA1 GLU 64 HA -0.03 0.01 0.31 -0.75 4.29 3.82 41biA1 LYS 65 H -0.12 0.48 -0.51 -0.55 8.42 7.72 41biA1 LYS 65 HA -0.07 0.13 0.79 -0.75 4.32 4.42 41biA1 LYS 65 HB2 -0.15 -0.02 0.01 -0.04 1.87 1.67 41biA1 LYS 65 HB3 -0.12 -0.04 -0.04 -0.04 1.79 1.55 41biA1 LYS 65 HG2 -0.08 0.03 -0.02 -0.04 1.46 1.35 41biA1 LYS 65 HG3 -0.11 0.09 -0.29 -0.04 1.46 1.12 41biA1 LYS 65 HD2 -0.14 -0.02 -0.06 -0.04 1.69 1.42 41biA1 LYS 65 HD3 -0.13 -0.02 -0.04 -0.04 1.68 1.44 41biA1 LYS 65 HE2 -0.09 0.04 -0.05 -0.04 2.99 2.84 41biA1 LYS 65 HE3 -0.11 -0.01 -0.04 -0.04 2.99 2.79 41biA1 ASN 66 H -0.03 0.16 0.03 -0.55 8.53 8.14 41biA1 ASN 66 HA 0.03 0.17 0.65 -0.75 4.76 4.86 41biA1 ASN 66 HB2 0.05 0.08 0.14 -0.04 2.88 3.10 41biA1 ASN 66 HB3 0.04 0.01 0.11 -0.04 2.79 2.92 41biA1 ASN 66 HD21 0.03 -0.07 0.10 -0.04 7.03 7.04 41biA1 ASN 66 HD22 0.04 0.50 0.24 -0.04 7.74 8.47 41biA1 LEU 67 H -0.21 0.62 -0.39 -0.55 8.37 7.84 41biA1 LEU 67 HA 0.02 0.32 0.90 -0.75 4.35 4.84 41biA1 LEU 67 HB2 -0.16 -0.05 -0.01 -0.04 1.64 1.37 41biA1 LEU 67 HB3 -0.09 0.00 -0.14 -0.04 1.64 1.36 41biA1 LEU 67 HG -0.10 -0.09 -0.40 -0.04 1.64 1.01 41biA1 LEU 67 HD13 -0.23 0.01 -0.06 -0.04 0.93 0.60 41biA1 LEU 67 HD23 -0.10 0.01 -0.21 -0.04 0.89 0.55 41biA1 TYR 68 H 0.19 0.66 0.30 -0.55 8.29 8.89 41biA1 TYR 68 HA 0.04 0.19 1.08 -0.75 4.56 5.11 41biA1 TYR 68 HB2 -0.05 -0.04 -0.03 -0.04 3.06 2.90 41biA1 TYR 68 HB3 0.12 0.16 -0.10 -0.04 2.98 3.12 41biA1 TYR 68 HD2 -0.16 0.01 -0.33 -0.04 7.15 6.63 41biA1 TYR 68 HE2 -0.09 0.00 -0.17 -0.04 6.85 6.55 41biA1 LEU 69 H 0.17 0.51 0.30 -0.55 8.37 8.82 41biA1 LEU 69 HA 0.19 0.17 0.81 -0.75 4.35 4.77 41biA1 LEU 69 HB2 0.13 -0.01 0.21 -0.04 1.64 1.93 41biA1 LEU 69 HB3 0.18 0.03 0.03 -0.04 1.64 1.84 41biA1 LEU 69 HG 0.05 -0.01 -0.05 -0.04 1.64 1.58 41biA1 LEU 69 HD13 0.13 0.02 -0.11 -0.04 0.93 0.93 41biA1 LEU 69 HD23 -0.27 -0.02 -0.07 -0.04 0.89 0.49 41biA1 SER 70 H 0.19 0.69 0.36 -0.55 8.46 9.15 41biA1 SER 70 HA 0.09 0.29 0.51 -0.75 4.49 4.63 41biA1 SER 70 HB2 -0.41 -0.14 0.06 -0.04 3.95 3.43 41biA1 SER 70 HB3 -0.25 -0.03 -0.15 -0.04 3.93 3.46 41biA1 CYS 71 H -0.12 0.19 0.26 -0.55 8.50 8.29 41biA1 CYS 71 HA 0.04 0.27 0.87 -0.75 4.58 5.00 41biA1 CYS 71 HB2 0.05 -0.01 0.01 -0.04 2.97 2.98 41biA1 CYS 71 HB3 0.05 0.00 -0.02 -0.04 2.97 2.97 41biA1 VAL 72 H -0.05 0.59 0.24 -0.55 8.24 8.47 41biA1 VAL 72 HA -0.01 0.02 0.36 -0.75 4.13 3.75 41biA1 VAL 72 HB -0.04 0.18 -0.09 -0.04 2.12 2.13 41biA1 VAL 72 HG13 -0.05 0.00 -0.12 -0.04 0.97 0.76 41biA1 VAL 72 HG23 -0.04 -0.02 -0.15 -0.04 0.95 0.70 41biA1 LEU 73 H 0.02 0.08 -0.01 -0.55 8.37 7.92 41biA1 LEU 73 HA -0.24 0.22 0.33 -0.75 4.35 3.90 41biA1 LEU 73 HB2 -0.02 -0.01 0.13 -0.04 1.64 1.70 41biA1 LEU 73 HB3 -0.07 -0.09 -0.02 -0.04 1.64 1.42 41biA1 LEU 73 HG 0.07 -0.01 -0.04 -0.04 1.64 1.62 41biA1 LEU 73 HD13 0.02 0.01 -0.04 -0.04 0.93 0.87 41biA1 LEU 73 HD23 -0.30 -0.00 -0.38 -0.04 0.89 0.17 41biA1 LYS 74 H -0.14 0.74 0.18 -0.55 8.42 8.64 41biA1 LYS 74 HA -0.05 0.06 0.42 -0.75 4.32 3.99 41biA1 LYS 74 HB2 -0.07 0.11 0.17 -0.04 1.87 2.03 41biA1 LYS 74 HB3 -0.04 -0.01 0.04 -0.04 1.79 1.73 41biA1 LYS 74 HG2 -0.04 -0.04 0.07 -0.04 1.46 1.41 41biA1 LYS 74 HG3 -0.05 0.06 -0.12 -0.04 1.46 1.31 41biA1 ASP 75 H -0.04 0.15 -0.01 -0.55 8.40 7.95 41biA1 ASP 75 HA -0.03 0.02 0.29 -0.75 4.63 4.16 41biA1 ASP 76 H -0.06 0.00 -0.21 -0.55 8.40 7.58 41biA1 ASP 76 HA -0.07 -0.03 0.21 -0.75 4.63 3.99 41biA1 ASP 76 HB2 -0.03 0.21 -0.16 -0.04 2.71 2.69 41biA1 ASP 76 HB3 -0.03 -0.00 0.11 -0.04 2.70 2.74 41biA1 LYS 77 H -0.14 0.11 -0.44 -0.55 8.42 7.39 41biA1 LYS 77 HA -0.28 0.17 0.73 -0.75 4.32 4.19 41biA1 LYS 77 HB2 -0.12 0.06 -0.03 -0.04 1.87 1.75 41biA1 LYS 77 HB3 -0.20 0.17 -0.10 -0.04 1.79 1.61 41biA1 LYS 77 HG2 0.00 0.01 0.04 -0.04 1.46 1.47 41biA1 LYS 77 HG3 -0.02 0.07 -0.11 -0.04 1.46 1.35 41biA1 LYS 77 HD2 0.07 -0.07 0.02 -0.04 1.69 1.67 41biA1 LYS 77 HD3 0.02 -0.01 0.00 -0.04 1.68 1.65 41biA1 LYS 77 HE2 -0.00 0.21 0.02 -0.04 2.99 3.17 41biA1 LYS 77 HE3 0.35 -0.06 0.05 -0.04 2.99 3.29 41biA1 PRO 78 HA -0.88 -0.03 0.37 -0.51 4.44 3.39 41biA1 PRO 78 HB2 -1.50 0.05 -0.06 -0.04 2.28 0.73 41biA1 PRO 78 HB3 -1.76 -0.00 -0.03 -0.04 2.02 0.18 41biA1 PRO 78 HG2 -2.66 0.09 0.01 -0.04 2.03 -0.58 41biA1 PRO 78 HG3 -1.68 0.02 -0.01 -0.04 2.03 0.32 41biA1 PRO 78 HD2 -1.31 0.15 0.17 -0.04 3.68 2.66 41biA1 PRO 78 HD3 -0.68 0.18 0.16 -0.04 3.65 3.26 41biA1 THR 79 H -0.27 0.18 0.14 -0.55 8.28 7.78 41biA1 THR 79 HA -0.01 0.08 0.81 -0.75 4.39 4.53 41biA1 THR 79 HB -0.07 0.14 0.17 -0.04 4.32 4.51 41biA1 THR 79 HG23 0.01 0.01 -0.10 -0.04 1.22 1.10 41biA1 LEU 80 H 0.11 0.05 0.20 -0.55 8.37 8.18 41biA1 LEU 80 HA 0.12 0.29 0.77 -0.75 4.35 4.78 41biA1 LEU 80 HB2 0.14 -0.07 -0.07 -0.04 1.64 1.61 41biA1 LEU 80 HB3 0.13 0.02 0.13 -0.04 1.64 1.88 41biA1 LEU 80 HG 0.10 0.02 -0.26 -0.04 1.64 1.46 41biA1 LEU 80 HD13 0.18 0.08 0.01 -0.04 0.93 1.16 41biA1 LEU 80 HD23 0.02 0.03 -0.24 -0.04 0.89 0.65 41biA1 GLN 81 H 0.10 0.52 0.19 -0.55 8.47 8.73 41biA1 GLN 81 HA 0.09 0.18 0.60 -0.75 4.36 4.48 41biA1 GLN 81 HB2 0.06 0.05 0.08 -0.04 2.15 2.29 41biA1 GLN 81 HB3 0.03 0.01 -0.21 -0.04 2.02 1.81 41biA1 GLN 81 HG2 0.03 -0.07 -0.35 -0.04 2.40 1.97 41biA1 GLN 81 HG3 0.08 -0.01 -0.55 -0.04 2.39 1.86 41biA1 GLN 81 HE21 -0.03 -0.04 -0.11 -0.04 6.97 6.76 41biA1 GLN 81 HE22 -0.01 -0.03 -0.20 -0.04 7.69 7.41 41biA1 LEU 82 H 0.16 0.28 0.17 -0.55 8.37 8.43 41biA1 LEU 82 HA 0.16 0.24 0.74 -0.75 4.35 4.74 41biA1 LEU 82 HB2 0.21 -0.01 0.13 -0.04 1.64 1.92 41biA1 LEU 82 HB3 0.10 0.03 -0.12 -0.04 1.64 1.60 41biA1 LEU 82 HG 0.08 -0.05 -0.25 -0.04 1.64 1.38 41biA1 LEU 82 HD13 -0.04 -0.03 -0.31 -0.04 0.93 0.52 41biA1 LEU 82 HD23 0.04 0.02 -0.32 -0.04 0.89 0.59 41biA1 GLU 83 H 0.23 0.61 0.28 -0.55 8.60 9.18 41biA1 GLU 83 HA 0.19 0.09 0.80 -0.75 4.29 4.62 41biA1 GLU 83 HB2 0.17 -0.01 -0.19 -0.04 2.09 2.02 41biA1 GLU 83 HB3 0.39 -0.02 -0.01 -0.04 1.99 2.31 41biA1 GLU 83 HG2 0.15 0.21 -0.03 -0.04 2.34 2.63 41biA1 GLU 83 HG3 0.08 -0.03 0.02 -0.04 2.34 2.37 41biA1 SER 84 H 0.22 0.10 0.15 -0.55 8.46 8.39 41biA1 SER 84 HA 0.10 0.34 0.85 -0.75 4.49 5.02 41biA1 SER 84 HB2 0.12 -0.07 0.09 -0.04 3.95 4.06 41biA1 SER 84 HB3 0.09 0.05 0.04 -0.04 3.93 4.07 41biA1 VAL 85 H 0.02 0.52 0.21 -0.55 8.24 8.45 41biA1 VAL 85 HA -0.04 0.11 0.69 -0.75 4.13 4.14 41biA1 VAL 85 HB -0.76 -0.04 -0.01 -0.04 2.12 1.27 41biA1 VAL 85 HG13 -0.49 0.01 -0.35 -0.04 0.97 0.09 41biA1 VAL 85 HG23 -0.33 0.02 -0.28 -0.04 0.95 0.32 41biA1 ASP 86 H 0.12 0.11 0.09 -0.55 8.40 8.17 41biA1 ASP 86 HA 0.07 0.13 0.51 -0.75 4.63 4.59 41biA1 ASP 86 HB2 0.12 0.05 0.16 -0.04 2.71 2.99 41biA1 ASP 86 HB3 0.17 -0.07 0.17 -0.04 2.70 2.93 41biA1 PRO 87 HA 0.10 0.13 0.27 -0.51 4.44 4.43 41biA1 PRO 87 HB2 0.04 0.06 0.06 -0.04 2.28 2.39 41biA1 PRO 87 HB3 0.04 0.02 0.16 -0.04 2.02 2.20 41biA1 PRO 87 HG2 0.04 0.01 0.08 -0.04 2.03 2.11 41biA1 PRO 87 HG3 0.03 0.05 0.11 -0.04 2.03 2.18 41biA1 PRO 87 HD2 0.05 0.02 0.28 -0.04 3.68 3.99 41biA1 PRO 87 HD3 0.05 0.30 0.34 -0.04 3.65 4.30 41biA1 LYS 88 H 0.07 -0.04 -0.51 -0.55 8.42 7.39 41biA1 LYS 88 HA 0.03 0.24 0.70 -0.75 4.32 4.54 41biA1 LYS 88 HB2 0.03 -0.06 -0.00 -0.04 1.87 1.79 41biA1 LYS 88 HB3 0.01 0.03 0.03 -0.04 1.79 1.83 41biA1 LYS 88 HG2 0.02 0.07 -0.03 -0.04 1.46 1.48 41biA1 LYS 88 HG3 0.03 -0.06 -0.07 -0.04 1.46 1.31 41biA1 LYS 88 HD2 0.02 -0.03 -0.01 -0.04 1.69 1.63 41biA1 LYS 88 HD3 0.01 0.02 -0.01 -0.04 1.68 1.66 41biA1 LYS 88 HE2 0.01 0.03 -0.02 -0.04 2.99 2.97 41biA1 LYS 88 HE3 0.02 -0.01 -0.01 -0.04 2.99 2.94 41biA1 ASN 89 H 0.09 0.26 -0.14 -0.55 8.53 8.20 41biA1 ASN 89 HA -0.10 0.18 0.64 -0.75 4.76 4.73 41biA1 ASN 89 HB2 -0.01 -0.01 0.03 -0.04 2.88 2.86 41biA1 ASN 89 HB3 -0.36 -0.01 0.06 -0.04 2.79 2.44 41biA1 ASN 89 HD21 -0.01 -0.01 -0.01 -0.04 7.03 6.96 41biA1 ASN 89 HD22 -0.01 -0.01 0.01 -0.04 7.74 7.68 41biA1 TYR 90 H 0.11 0.23 -0.33 -0.55 8.29 7.75 41biA1 TYR 90 HA -0.09 0.07 0.67 -0.75 4.56 4.46 41biA1 TYR 90 HB2 -0.03 0.05 -0.11 -0.04 3.06 2.93 41biA1 TYR 90 HB3 -0.16 0.01 -0.15 -0.04 2.98 2.65 41biA1 TYR 90 HD2 -0.32 0.08 -0.09 -0.04 7.15 6.78 41biA1 TYR 90 HE2 -0.26 -0.08 -0.03 -0.04 6.85 6.44 41biA1 PRO 91 HA 0.10 -0.02 0.28 -0.51 4.44 4.29 41biA1 PRO 91 HB2 0.06 0.11 -0.16 -0.04 2.28 2.26 41biA1 PRO 91 HB3 0.13 -0.01 -0.00 -0.04 2.02 2.09 41biA1 PRO 91 HG2 0.10 0.07 -0.08 -0.04 2.03 2.08 41biA1 PRO 91 HG3 0.20 0.01 -0.06 -0.04 2.03 2.13 41biA1 PRO 91 HD2 0.07 0.11 0.19 -0.04 3.68 4.01 41biA1 PRO 91 HD3 0.14 0.16 0.22 -0.04 3.65 4.13 41biA1 LYS 92 H -0.08 0.11 0.08 -0.55 8.42 7.97 41biA1 LYS 92 HA -0.08 0.26 0.74 -0.75 4.32 4.50 41biA1 LYS 92 HB2 -0.11 -0.09 -0.40 -0.04 1.87 1.23 41biA1 LYS 92 HB3 -0.12 -0.02 0.07 -0.04 1.79 1.67 41biA1 LYS 92 HG2 -0.42 0.43 -0.12 -0.04 1.46 1.31 41biA1 LYS 92 HG3 -0.49 -0.14 -0.08 -0.04 1.46 0.70 41biA1 LYS 92 HD2 -0.17 0.08 -0.06 -0.04 1.69 1.50 41biA1 LYS 92 HD3 -0.26 0.01 0.00 -0.04 1.68 1.40 41biA1 LYS 92 HE2 -0.46 -0.02 -0.02 -0.04 2.99 2.46 41biA1 LYS 92 HE3 -0.91 -0.06 -0.05 -0.04 2.99 1.92 41biA1 LYS 93 H -0.02 0.18 0.09 -0.55 8.42 8.12 41biA1 LYS 93 HA 0.03 0.20 0.69 -0.75 4.32 4.48 41biA1 LYS 93 HB2 0.01 0.10 0.14 -0.04 1.87 2.09 41biA1 LYS 93 HB3 0.00 -0.05 0.09 -0.04 1.79 1.79 41biA1 LYS 94 H -0.03 0.11 -0.07 -0.55 8.42 7.88 41biA1 LYS 94 HA 0.01 0.17 0.70 -0.75 4.32 4.44 41biA1 LYS 94 HB2 -0.01 -0.02 0.06 -0.04 1.87 1.85 41biA1 LYS 94 HB3 -0.02 -0.01 0.18 -0.04 1.79 1.90 41biA1 MET 95 H 0.02 0.33 -0.18 -0.55 8.47 8.09 41biA1 MET 95 HA 0.04 -0.00 0.45 -0.75 4.52 4.26 41biA1 MET 95 HB2 0.03 0.11 -0.05 -0.04 2.15 2.19 41biA1 MET 95 HB3 0.08 0.05 -0.15 -0.04 2.03 1.97 41biA1 MET 95 HG2 0.03 0.06 -0.09 -0.04 2.63 2.59 41biA1 MET 95 HG3 0.11 -0.05 0.00 -0.04 2.56 2.59 41biA1 MET 95 HE3 -0.88 -0.00 -0.05 -0.04 2.10 1.12 41biA1 GLU 96 H 0.26 0.10 0.11 -0.55 8.60 8.52 41biA1 GLU 96 HA 0.06 0.09 0.45 -0.75 4.29 4.13 41biA1 GLU 96 HB2 0.42 0.01 0.09 -0.04 2.09 2.57 41biA1 GLU 96 HB3 0.02 -0.08 0.01 -0.04 1.99 1.90 41biA1 GLU 96 HG2 0.15 0.02 0.04 -0.04 2.34 2.51 41biA1 GLU 96 HG3 0.09 0.04 0.07 -0.04 2.34 2.50 41biA1 LYS 97 H -0.03 0.16 0.16 -0.55 8.42 8.15 41biA1 LYS 97 HA -0.06 0.15 0.26 -0.75 4.32 3.92 41biA1 LYS 97 HB2 -0.10 -0.03 0.13 -0.04 1.87 1.83 41biA1 LYS 97 HB3 -0.16 0.02 -0.10 -0.04 1.79 1.50 41biA1 LYS 97 HG2 -0.06 0.04 0.05 -0.04 1.46 1.45 41biA1 LYS 97 HG3 -0.09 0.02 0.01 -0.04 1.46 1.36 41biA1 LYS 97 HD2 -0.16 -0.03 -0.20 -0.04 1.69 1.27 41biA1 LYS 97 HD3 -0.10 -0.01 -0.02 -0.04 1.68 1.52 41biA1 LYS 97 HE2 -0.06 -0.02 -0.03 -0.04 2.99 2.85 41biA1 LYS 97 HE3 -0.09 -0.01 -0.04 -0.04 2.99 2.82 41biA1 ARG 98 H -0.19 0.06 -0.33 -0.55 8.46 7.44 41biA1 ARG 98 HA -0.24 0.04 0.32 -0.75 4.34 3.71 41biA1 ARG 98 HB2 -0.29 -0.01 0.21 -0.04 1.90 1.78 41biA1 ARG 98 HB3 -0.23 -0.02 0.10 -0.04 1.80 1.61 41biA1 ARG 98 HG2 -0.44 -0.11 -0.01 -0.04 1.67 1.07 41biA1 ARG 98 HG3 -1.21 0.08 -0.11 -0.04 1.67 0.39 41biA1 ARG 98 HD2 -0.32 0.16 0.07 -0.04 3.22 3.08 41biA1 ARG 98 HD3 -0.23 -0.04 0.04 -0.04 3.22 2.95 41biA1 PHE 99 H -0.07 0.43 -0.43 -0.55 8.34 7.72 41biA1 PHE 99 HA 0.01 0.25 0.60 -0.75 4.62 4.72 41biA1 PHE 99 HB2 -0.03 0.14 -0.02 -0.04 3.15 3.20 41biA1 PHE 99 HB3 0.02 -0.05 0.11 -0.04 3.06 3.10 41biA1 PHE 99 HD2 0.04 0.13 -0.06 -0.04 7.28 7.35 41biA1 PHE 99 HE2 -0.00 -0.00 -0.10 -0.04 7.38 7.24 41biA1 PHE 99 HZ -0.13 0.02 -0.10 -0.04 7.32 7.07 41biA1 VAL 100 H -0.16 0.38 -0.29 -0.55 8.24 7.62 41biA1 VAL 100 HA 0.06 0.35 0.78 -0.75 4.13 4.56 41biA1 VAL 100 HB -0.08 -0.01 0.14 -0.04 2.12 2.12 41biA1 VAL 100 HG13 0.00 -0.02 -0.16 -0.04 0.97 0.75 41biA1 VAL 100 HG23 0.04 0.02 -0.23 -0.04 0.95 0.74 41biA1 PHE 101 H 0.23 0.76 0.41 -0.55 8.34 9.20 41biA1 PHE 101 HA 0.06 0.17 0.87 -0.75 4.62 4.97 41biA1 PHE 101 HB2 0.14 -0.01 -0.02 -0.04 3.15 3.22 41biA1 PHE 101 HB3 0.22 -0.05 -0.18 -0.04 3.06 3.02 41biA1 PHE 101 HD2 0.07 0.04 -0.35 -0.04 7.28 7.00 41biA1 PHE 101 HE2 0.06 0.06 -0.20 -0.04 7.38 7.26 41biA1 PHE 101 HZ 0.03 0.04 -0.25 -0.04 7.32 7.10 41biA1 ASN 102 H 0.14 0.67 0.15 -0.55 8.53 8.95 41biA1 ASN 102 HA 0.09 0.16 0.68 -0.75 4.76 4.93 41biA1 ASN 102 HB2 0.06 -0.07 0.09 -0.04 2.88 2.91 41biA1 ASN 102 HB3 0.05 -0.02 -0.11 -0.04 2.79 2.67 41biA1 ASN 102 HD21 -0.00 0.00 -0.09 -0.04 7.03 6.90 41biA1 ASN 102 HD22 0.01 -0.02 -0.14 -0.04 7.74 7.55 41biA1 LYS 103 H 0.06 0.82 0.22 -0.55 8.42 8.97 41biA1 LYS 103 HA -0.41 0.16 0.75 -0.75 4.32 4.06 41biA1 LYS 103 HB2 0.03 0.00 0.05 -0.04 1.87 1.91 41biA1 LYS 103 HB3 0.02 0.01 0.20 -0.04 1.79 1.98 41biA1 LYS 103 HG2 -0.12 -0.03 -0.27 -0.04 1.46 0.99 41biA1 LYS 103 HG3 -0.55 -0.01 -0.07 -0.04 1.46 0.79 41biA1 LYS 103 HD2 0.03 -0.03 -0.13 -0.04 1.69 1.51 41biA1 LYS 103 HD3 0.10 0.01 -0.11 -0.04 1.68 1.64 41biA1 LYS 103 HE2 0.25 0.00 -0.11 -0.04 2.99 3.09 41biA1 LYS 103 HE3 0.17 0.04 -0.08 -0.04 2.99 3.08 41biA1 ILE 104 H -0.22 0.72 0.40 -0.55 8.25 8.60 41biA1 ILE 104 HA -0.02 0.46 0.98 -0.75 4.18 4.85 41biA1 ILE 104 HB 0.00 -0.09 0.18 -0.04 1.89 1.94 41biA1 ILE 104 HG12 0.03 -0.00 -0.17 -0.04 1.49 1.31 41biA1 ILE 104 HG13 0.03 0.18 -0.29 -0.04 1.21 1.10 41biA1 ILE 104 HG23 0.02 -0.01 -0.17 -0.04 0.93 0.73 41biA1 ILE 104 HD13 0.15 -0.03 -0.08 -0.04 0.88 0.88 41biA1 GLU 105 H -0.01 0.38 0.24 -0.55 8.60 8.67 41biA1 GLU 105 HA -0.03 0.21 0.78 -0.75 4.29 4.50 41biA1 GLU 105 HB2 0.01 -0.01 0.18 -0.04 2.09 2.22 41biA1 GLU 105 HB3 0.01 -0.10 0.00 -0.04 1.99 1.86 41biA1 GLU 105 HG2 0.01 0.00 -0.08 -0.04 2.34 2.23 41biA1 GLU 105 HG3 0.00 0.04 -0.07 -0.04 2.34 2.27 41biA1 ILE 106 H -0.02 0.82 0.11 -0.55 8.25 8.61 41biA1 ILE 106 HA -0.01 0.04 0.67 -0.75 4.18 4.13 41biA1 ILE 106 HB -0.03 0.06 -0.08 -0.04 1.89 1.80 41biA1 ILE 106 HG12 -0.01 -0.01 0.05 -0.04 1.49 1.47 41biA1 ILE 106 HG13 -0.01 0.10 -0.65 -0.04 1.21 0.60 41biA1 ILE 106 HG23 -0.03 -0.02 -0.04 -0.04 0.93 0.81 41biA1 ILE 106 HD13 -0.02 -0.02 -0.11 -0.04 0.88 0.70 41biA1 ASN 107 H -0.00 0.15 0.03 -0.55 8.53 8.17 41biA1 ASN 107 HA 0.00 -0.00 0.39 -0.75 4.76 4.40 41biA1 ASN 108 H 0.01 0.09 0.02 -0.55 8.53 8.10 41biA1 ASN 108 HA 0.02 -0.00 0.30 -0.75 4.76 4.33 41biA1 LYS 109 H -0.00 0.26 -1.04 -0.55 8.42 7.08 41biA1 LYS 109 HA 0.02 0.31 1.13 -0.75 4.32 5.02 41biA1 LYS 109 HB2 -0.02 0.09 0.05 -0.04 1.87 1.94 41biA1 LYS 109 HB3 -0.02 -0.06 0.06 -0.04 1.79 1.74 41biA1 LYS 109 HG2 -0.00 0.04 -0.16 -0.04 1.46 1.30 41biA1 LYS 109 HG3 -0.01 0.01 -0.27 -0.04 1.46 1.16 41biA1 LYS 109 HD2 -0.04 0.01 -0.02 -0.04 1.69 1.61 41biA1 LYS 109 HD3 -0.06 -0.09 -0.11 -0.04 1.68 1.39 41biA1 LEU 110 H 0.05 0.67 0.38 -0.55 8.37 8.93 41biA1 LEU 110 HA -0.09 0.35 1.04 -0.75 4.35 4.90 41biA1 LEU 110 HB2 0.00 -0.07 -0.04 -0.04 1.64 1.48 41biA1 LEU 110 HB3 -0.42 0.02 -0.04 -0.04 1.64 1.16 41biA1 LEU 110 HG 0.03 0.05 -0.09 -0.04 1.64 1.60 41biA1 LEU 110 HD13 0.05 -0.01 -0.18 -0.04 0.93 0.75 41biA1 LEU 110 HD23 -0.02 0.00 -0.30 -0.04 0.89 0.53 41biA1 GLU 111 H -0.15 0.63 0.39 -0.55 8.60 8.93 41biA1 GLU 111 HA 0.14 0.28 0.78 -0.75 4.29 4.74 41biA1 GLU 111 HB2 0.05 -0.05 0.07 -0.04 2.09 2.13 41biA1 GLU 111 HB3 0.09 0.01 0.05 -0.04 1.99 2.10 41biA1 GLU 111 HG2 -0.04 0.14 -0.14 -0.04 2.34 2.26 41biA1 GLU 111 HG3 -0.04 -0.00 -0.30 -0.04 2.34 1.95 41biA1 PHE 112 H 0.34 0.28 0.12 -0.55 8.34 8.52 41biA1 PHE 112 HA 0.09 0.31 0.85 -0.75 4.62 5.12 41biA1 PHE 112 HB2 -0.17 -0.04 0.18 -0.04 3.15 3.08 41biA1 PHE 112 HB3 -0.22 0.02 -0.04 -0.04 3.06 2.78 41biA1 PHE 112 HD2 -0.22 0.03 -0.18 -0.04 7.28 6.87 41biA1 PHE 112 HE2 -0.22 0.01 -0.18 -0.04 7.38 6.95 41biA1 PHE 112 HZ -0.21 0.01 -0.18 -0.04 7.32 6.91 41biA1 GLU 113 H 0.17 0.57 0.15 -0.55 8.60 8.95 41biA1 GLU 113 HA -0.22 0.23 0.76 -0.75 4.29 4.30 41biA1 GLU 113 HB2 -0.02 -0.03 0.01 -0.04 2.09 2.01 41biA1 GLU 113 HB3 0.02 -0.07 0.06 -0.04 1.99 1.97 41biA1 GLU 113 HG2 -0.10 0.35 -0.17 -0.04 2.34 2.37 41biA1 GLU 113 HG3 -0.55 -0.06 0.02 -0.04 2.34 1.71 41biA1 SER 114 H 0.07 0.82 0.31 -0.55 8.46 9.11 41biA1 SER 114 HA -0.23 0.16 0.63 -0.75 4.49 4.30 41biA1 SER 114 HB2 0.13 0.05 0.02 -0.04 3.95 4.11 41biA1 SER 114 HB3 0.18 0.20 0.15 -0.04 3.93 4.43 41biA1 ALA 115 H -0.23 0.71 0.28 -0.55 8.40 8.62 41biA1 ALA 115 HA -0.06 0.05 0.43 -0.75 4.34 4.00 41biA1 ALA 115 HB3 -0.10 0.01 -0.02 -0.04 1.41 1.26 41biA1 GLN 116 H -0.23 0.09 -0.17 -0.55 8.47 7.61 41biA1 PHE 117 H -0.07 0.02 -0.32 -0.55 8.34 7.42 41biA1 PHE 117 HA -0.05 0.26 0.90 -0.75 4.62 4.97 41biA1 PHE 117 HB2 -0.14 -0.07 0.08 -0.04 3.15 2.97 41biA1 PHE 117 HB3 -0.30 0.09 -0.02 -0.04 3.06 2.79 41biA1 PHE 117 HD2 -0.20 0.03 -0.08 -0.04 7.28 6.99 41biA1 PHE 117 HE2 -0.18 -0.01 -0.13 -0.04 7.38 7.02 41biA1 PHE 117 HZ -0.16 -0.11 -0.12 -0.04 7.32 6.89 41biA1 PRO 118 HA 0.04 0.03 0.39 -0.51 4.44 4.40 41biA1 PRO 118 HB2 0.10 0.00 0.02 -0.04 2.28 2.36 41biA1 PRO 118 HB3 0.05 0.00 0.05 -0.04 2.02 2.08 41biA1 PRO 118 HG2 0.03 -0.00 0.03 -0.04 2.03 2.05 41biA1 PRO 118 HG3 -0.00 0.09 -0.00 -0.04 2.03 2.07 41biA1 PRO 118 HD2 0.08 0.07 0.13 -0.04 3.68 3.92 41biA1 PRO 118 HD3 -0.08 0.33 -0.37 -0.04 3.65 3.49 41biA1 ASN 119 H -0.05 0.12 0.17 -0.55 8.53 8.22 41biA1 ASN 119 HA -0.12 -0.04 0.28 -0.75 4.76 4.13 41biA1 ASN 119 HB2 0.08 0.21 -0.07 -0.04 2.88 3.07 41biA1 ASN 119 HB3 0.06 0.01 0.18 -0.04 2.79 2.99 41biA1 ASN 119 HD21 0.09 -0.02 -0.03 -0.04 7.03 7.04 41biA1 ASN 119 HD22 0.18 0.01 0.02 -0.04 7.74 7.92 41biA1 TRP 120 H 0.25 0.54 -0.33 -0.55 7.97 7.88 41biA1 TRP 120 HA 0.04 0.30 0.86 -0.75 4.62 5.06 41biA1 TRP 120 HB2 0.06 0.04 0.07 -0.04 3.23 3.36 41biA1 TRP 120 HB3 0.03 -0.07 -0.16 -0.04 3.23 3.00 41biA1 TRP 120 HD1 0.07 0.27 -0.35 -0.04 7.22 7.17 41biA1 TRP 120 HE1 0.04 -0.01 -0.06 -0.04 10.20 10.13 41biA1 TRP 120 HE3 0.04 -0.04 -0.59 -0.04 7.59 6.96 41biA1 TRP 120 HZ2 -0.00 -0.00 0.01 -0.04 7.44 7.41 41biA1 TRP 120 HZ3 0.05 0.15 0.02 -0.04 7.13 7.31 41biA1 TRP 120 HH2 -0.00 -0.01 0.04 -0.04 7.19 7.18 41biA1 TYR 121 H 0.25 0.66 0.23 -0.55 8.29 8.88 41biA1 TYR 121 HA 0.21 0.24 0.87 -0.75 4.56 5.12 41biA1 TYR 121 HB2 0.02 -0.00 -0.05 -0.04 3.06 2.99 41biA1 TYR 121 HB3 0.10 0.13 -0.06 -0.04 2.98 3.11 41biA1 TYR 121 HD2 0.03 0.07 -0.30 -0.04 7.15 6.91 41biA1 TYR 121 HE2 0.01 0.04 -0.13 -0.04 6.85 6.73 41biA1 ILE 122 H 0.25 0.55 0.29 -0.55 8.25 8.79 41biA1 ILE 122 HA 0.03 0.13 0.79 -0.75 4.18 4.38 41biA1 ILE 122 HB -0.09 -0.06 0.15 -0.04 1.89 1.85 41biA1 ILE 122 HG12 -0.18 0.00 -0.04 -0.04 1.49 1.24 41biA1 ILE 122 HG13 -0.07 0.07 0.05 -0.04 1.21 1.22 41biA1 ILE 122 HG23 -0.25 -0.01 -0.14 -0.04 0.93 0.50 41biA1 ILE 122 HD13 -1.09 -0.01 -0.08 -0.04 0.88 -0.34 41biA1 SER 123 H -0.23 0.73 0.46 -0.55 8.46 8.88 41biA1 SER 123 HA -0.03 0.31 1.02 -0.75 4.49 5.04 41biA1 SER 123 HB2 -1.40 -0.10 -0.07 -0.04 3.95 2.33 41biA1 SER 123 HB3 -0.33 0.01 -0.01 -0.04 3.93 3.56 41biA1 THR 124 H -0.07 0.47 0.32 -0.55 8.28 8.45 41biA1 THR 124 HA 0.08 0.25 0.79 -0.75 4.39 4.75 41biA1 THR 124 HB 0.07 0.02 0.16 -0.04 4.32 4.53 41biA1 THR 124 HG23 0.16 0.00 -0.15 -0.04 1.22 1.20 41biA1 SER 125 H 0.18 0.23 0.15 -0.55 8.46 8.47 41biA1 SER 125 HA 0.19 0.08 0.68 -0.75 4.49 4.69 41biA1 SER 125 HB2 0.18 0.07 0.04 -0.04 3.95 4.20 41biA1 SER 125 HB3 0.12 0.12 0.09 -0.04 3.93 4.22 41biA1 GLN 126 H 0.06 0.15 0.19 -0.55 8.47 8.32 41biA1 GLN 126 HA 0.03 0.05 0.44 -0.75 4.36 4.13 41biA1 GLN 126 HB2 0.03 0.05 0.19 -0.04 2.15 2.39 41biA1 GLN 126 HB3 0.03 -0.01 0.03 -0.04 2.02 2.03 41biA1 ALA 127 H 0.05 -0.05 -0.17 -0.55 8.40 7.68 41biA1 ALA 127 HA 0.05 0.10 0.51 -0.75 4.34 4.24 41biA1 ALA 127 HB3 0.03 0.01 0.03 -0.04 1.41 1.43 41biA1 GLU 128 H 0.06 0.07 0.16 -0.55 8.60 8.34 41biA1 GLU 128 HA 0.06 0.04 0.47 -0.75 4.29 4.11 41biA1 GLU 128 HB2 0.04 -0.02 0.11 -0.04 2.09 2.18 41biA1 GLU 128 HB3 0.05 0.04 -0.01 -0.04 1.99 2.03 41biA1 GLU 128 HG2 0.09 -0.01 0.13 -0.04 2.34 2.51 41biA1 GLU 128 HG3 0.07 0.02 0.07 -0.04 2.34 2.46 41biA1 ASN 129 H 0.03 0.55 0.43 -0.55 8.53 9.00 41biA1 ASN 129 HA 0.03 0.00 0.25 -0.75 4.76 4.28 41biA1 MET 130 H 0.05 0.18 -0.17 -0.55 8.47 7.97 41biA1 MET 130 HA 0.04 0.19 0.90 -0.75 4.52 4.89 41biA1 MET 130 HB2 0.08 -0.06 0.03 -0.04 2.15 2.16 41biA1 MET 130 HB3 0.04 0.03 0.09 -0.04 2.03 2.15 41biA1 MET 130 HG2 0.03 0.20 -0.43 -0.04 2.63 2.39 41biA1 MET 130 HG3 0.03 -0.14 -0.10 -0.04 2.56 2.31 41biA1 MET 130 HE3 -0.02 -0.01 0.04 -0.04 2.10 2.06 41biA1 PRO 131 HA 0.09 0.22 0.66 -0.51 4.44 4.90 41biA1 PRO 131 HB2 0.12 0.05 -0.02 -0.04 2.28 2.39 41biA1 PRO 131 HB3 0.08 0.02 0.18 -0.04 2.02 2.26 41biA1 PRO 131 HG2 0.03 0.02 0.09 -0.04 2.03 2.13 41biA1 PRO 131 HG3 0.04 0.02 0.09 -0.04 2.03 2.14 41biA1 PRO 131 HD2 0.02 0.07 0.20 -0.04 3.68 3.93 41biA1 PRO 131 HD3 0.03 0.16 0.28 -0.04 3.65 4.08 41biA1 VAL 132 H 0.11 0.46 0.26 -0.55 8.24 8.52 41biA1 VAL 132 HA 0.16 0.16 0.83 -0.75 4.13 4.52 41biA1 VAL 132 HB 0.07 -0.07 0.13 -0.04 2.12 2.21 41biA1 VAL 132 HG13 -0.02 0.02 -0.10 -0.04 0.97 0.83 41biA1 VAL 132 HG23 0.07 -0.02 -0.21 -0.04 0.95 0.75 41biA1 PHE 133 H -0.20 0.59 0.34 -0.55 8.34 8.52 41biA1 PHE 133 HA 0.08 0.16 0.88 -0.75 4.62 4.99 41biA1 PHE 133 HB2 0.10 -0.04 0.13 -0.04 3.15 3.31 41biA1 PHE 133 HB3 0.07 0.06 -0.19 -0.04 3.06 2.95 41biA1 PHE 133 HD2 0.10 0.22 -0.25 -0.04 7.28 7.31 41biA1 PHE 133 HE2 0.06 -0.10 -0.26 -0.04 7.38 7.03 41biA1 PHE 133 HZ 0.04 -0.05 -0.17 -0.04 7.32 7.10 41biA1 LEU 134 H 0.33 0.11 0.19 -0.55 8.37 8.45 41biA1 LEU 134 HA 0.18 0.30 0.76 -0.75 4.35 4.84 41biA1 LEU 134 HB2 0.18 -0.16 -0.03 -0.04 1.64 1.58 41biA1 LEU 134 HB3 0.30 0.12 -0.08 -0.04 1.64 1.94 41biA1 LEU 134 HG 0.48 0.03 -0.28 -0.04 1.64 1.84 41biA1 LEU 134 HD13 0.29 0.04 -0.34 -0.04 0.93 0.88 41biA1 LEU 134 HD23 -0.01 -0.01 -0.28 -0.04 0.89 0.55 41biA1 GLY 135 H 0.15 0.69 0.26 -0.55 8.43 8.98 41biA1 GLY 135 HA2 0.29 0.16 0.89 -0.51 4.01 4.85 41biA1 GLY 135 HA3 0.13 0.03 0.26 -0.51 4.01 3.92 41biA1 GLY 136 H -0.55 0.14 0.17 -0.55 8.43 7.64 41biA1 GLY 136 HA2 -1.24 0.28 0.74 -0.51 4.01 3.28 41biA1 GLY 136 HA3 -1.85 0.01 0.32 -0.51 4.01 1.98 41biA1 THR 137 H -0.19 0.03 -0.10 -0.55 8.28 7.47 41biA1 THR 137 HA -0.12 0.22 1.01 -0.75 4.39 4.76 41biA1 LYS 138 H -0.08 0.20 0.08 -0.55 8.42 8.07 41biA1 LYS 138 HA -0.12 0.11 0.70 -0.75 4.32 4.26 41biA1 LYS 138 HB2 -0.13 0.02 0.09 -0.04 1.87 1.80 41biA1 LYS 138 HB3 -0.17 -0.04 -0.03 -0.04 1.79 1.51 41biA1 LYS 138 HG2 -0.44 -0.02 -0.04 -0.04 1.46 0.93 41biA1 LYS 138 HG3 -0.35 0.04 -0.19 -0.04 1.46 0.91 41biA1 LYS 138 HD2 -1.63 0.01 -0.10 -0.04 1.69 -0.06 41biA1 LYS 138 HD3 -0.32 0.02 -0.05 -0.04 1.68 1.29 41biA1 LYS 138 HE2 -0.19 -0.02 -0.05 -0.04 2.99 2.68 41biA1 LYS 138 HE3 -0.32 -0.02 -0.06 -0.04 2.99 2.54 41biA1 GLY 139 H -0.07 0.08 -0.08 -0.55 8.43 7.81 41biA1 GLY 139 HA2 -0.05 -0.07 0.35 -0.51 4.01 3.73 41biA1 GLY 139 HA3 -0.04 0.25 0.82 -0.51 4.01 4.53 41biA1 GLY 140 H -0.04 0.07 0.09 -0.55 8.43 8.01 41biA1 GLY 140 HA2 -0.02 -0.02 0.34 -0.51 4.01 3.80 41biA1 GLY 140 HA3 -0.02 0.03 0.26 -0.51 4.01 3.77 41biA1 GLN 141 H -0.01 0.12 -0.19 -0.55 8.47 7.84 41biA1 GLN 141 HA 0.01 0.00 0.47 -0.75 4.36 4.09 41biA1 GLN 141 HB2 -0.00 0.48 -0.51 -0.04 2.15 2.08 41biA1 GLN 141 HB3 0.02 -0.46 0.11 -0.04 2.02 1.64 41biA1 GLN 141 HG2 0.02 -0.09 0.05 -0.04 2.40 2.34 41biA1 GLN 141 HG3 0.01 -0.03 0.17 -0.04 2.39 2.50 41biA1 GLN 141 HE21 -0.00 -0.01 0.00 -0.04 6.97 6.92 41biA1 GLN 141 HE22 0.01 -0.06 0.01 -0.04 7.69 7.62 41biA1 ASP 142 H 0.04 0.20 0.05 -0.55 8.40 8.14 41biA1 ASP 142 HA 0.08 0.08 0.85 -0.75 4.63 4.89 41biA1 ASP 142 HB2 0.10 0.04 0.04 -0.04 2.71 2.85 41biA1 ASP 142 HB3 0.18 0.16 0.05 -0.04 2.70 3.06 41biA1 ILE 143 H -0.00 0.57 0.25 -0.55 8.25 8.52 41biA1 ILE 143 HA -0.11 0.01 0.66 -0.75 4.18 3.99 41biA1 ILE 143 HB -0.12 0.00 0.11 -0.04 1.89 1.84 41biA1 ILE 143 HG12 -0.08 -0.00 -0.06 -0.04 1.49 1.31 41biA1 ILE 143 HG13 -0.03 0.03 -0.12 -0.04 1.21 1.04 41biA1 ILE 143 HG23 -0.30 -0.01 0.03 -0.04 0.93 0.61 41biA1 ILE 143 HD13 -0.05 0.01 -0.13 -0.04 0.88 0.67 41biA1 THR 144 H -0.15 0.08 0.23 -0.55 8.28 7.89 41biA1 THR 144 HA 0.02 0.38 0.98 -0.75 4.39 5.02 41biA1 THR 144 HB -0.12 0.01 0.12 -0.04 4.32 4.29 41biA1 THR 144 HG23 -0.07 0.03 -0.26 -0.04 1.22 0.87 41biA1 ASP 145 H -0.30 -0.07 0.16 -0.55 8.40 7.64 41biA1 ASP 145 HA -0.01 0.56 1.65 -0.75 4.63 6.08 41biA1 ASP 145 HB2 -0.06 0.03 0.05 -0.04 2.71 2.68 41biA1 ASP 145 HB3 -0.06 0.10 -0.07 -0.04 2.70 2.63 41biA1 PHE 146 H 0.15 0.60 0.40 -0.55 8.34 8.93 41biA1 PHE 146 HA 0.01 0.17 0.90 -0.75 4.62 4.94 41biA1 PHE 146 HB2 0.16 -0.02 -0.05 -0.04 3.15 3.19 41biA1 PHE 146 HB3 0.06 0.10 -0.05 -0.04 3.06 3.13 41biA1 PHE 146 HD2 0.06 0.09 -0.33 -0.04 7.28 7.06 41biA1 PHE 146 HE2 0.00 0.14 -0.25 -0.04 7.38 7.23 41biA1 PHE 146 HZ -0.06 -0.01 -0.42 -0.04 7.32 6.79 41biA1 THR 147 H 0.10 0.54 0.31 -0.55 8.28 8.68 41biA1 THR 147 HA 0.08 0.21 0.75 -0.75 4.39 4.68 41biA1 THR 147 HB 0.05 0.01 0.17 -0.04 4.32 4.51 41biA1 THR 147 HG23 0.03 0.03 0.01 -0.04 1.22 1.24 41biA1 MET 148 H 0.05 0.26 0.17 -0.55 8.47 8.40 41biA1 MET 148 HA -0.02 0.32 0.87 -0.75 4.52 4.94 41biA1 MET 148 HB2 0.00 -0.01 -0.16 -0.04 2.15 1.95 41biA1 MET 148 HB3 -0.03 -0.04 0.04 -0.04 2.03 1.95 41biA1 MET 148 HG2 -0.55 -0.06 -0.23 -0.04 2.63 1.75 41biA1 MET 148 HG3 -0.30 0.12 -0.10 -0.04 2.56 2.23 41biA1 MET 148 HE3 -0.11 0.02 -0.19 -0.04 2.10 1.78 41biA1 GLN 149 H -0.06 0.61 0.30 -0.55 8.47 8.77 41biA1 GLN 149 HA 0.07 0.13 0.88 -0.75 4.36 4.68 41biA1 GLN 149 HB2 0.02 -0.08 0.11 -0.04 2.15 2.15 41biA1 GLN 149 HB3 0.06 0.09 0.03 -0.04 2.02 2.16 41biA1 GLN 149 HG2 0.05 -0.01 -0.06 -0.04 2.40 2.33 41biA1 GLN 149 HG3 0.06 0.07 -0.09 -0.04 2.39 2.39 41biA1 PHE 150 H 0.43 0.10 0.12 -0.55 8.34 8.43 41biA1 PHE 150 HA 0.05 0.26 0.94 -0.75 4.62 5.12 41biA1 PHE 150 HB2 0.04 -0.07 0.10 -0.04 3.15 3.17 41biA1 PHE 150 HB3 0.04 0.12 0.11 -0.04 3.06 3.30 41biA1 PHE 150 HD2 0.05 0.01 0.05 -0.04 7.28 7.36 41biA1 PHE 150 HE2 0.07 0.00 -0.05 -0.04 7.38 7.37 41biA1 PHE 150 HZ 0.07 -0.01 -0.06 -0.04 7.32 7.28 41biA1 VAL 151 H 0.13 0.53 0.22 -0.55 8.24 8.57 41biA1 VAL 151 HA 0.08 0.08 0.53 -0.75 4.13 4.06 41biA1 VAL 151 HB 0.04 -0.03 0.06 -0.04 2.12 2.14 41biA1 VAL 151 HG13 0.04 0.01 -0.37 -0.04 0.97 0.61 41biA1 VAL 151 HG23 0.03 0.03 -0.29 -0.04 0.95 0.68 41biA1 SER 152 H 0.04 0.05 0.02 -0.55 8.46 8.03 41biA1 SER 152 HA 0.07 0.17 0.11 -0.75 4.49 4.08 41biA1 SER 152 HB2 0.04 -0.09 -0.06 -0.04 3.95 3.80 41biA1 SER 152 HB3 0.03 -0.10 0.07 -0.04 3.93 3.89