============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 23 rings ring int. center anis. iso. HIS 22 0.900 31.957 31.722 21.645 -99.200 -91.000 PHE 33 1.000 58.490 26.380 17.642 -99.200 -91.000 HIS 34 0.900 50.299 20.457 15.925 -99.200 -91.000 TRP 35 1.040 50.013 26.196 20.824 -99.200 -91.000 TRP6 35 1.020 49.093 28.032 21.997 -99.200 -91.000 TYR 47 0.840 29.182 28.684 10.597 -99.200 -91.000 PHE 52 1.000 31.878 24.309 13.870 -99.200 -91.000 PHE 53 1.000 37.331 19.449 18.509 -99.200 -91.000 HIS 57 0.900 53.423 24.443 11.502 -99.200 -91.000 PHE 58 1.000 52.150 28.886 17.839 -99.200 -91.000 TYR 62 0.840 54.040 33.131 16.675 -99.200 -91.000 PHE 64 1.000 61.106 37.065 14.550 -99.200 -91.000 PHE 71 1.000 37.688 26.871 10.608 -99.200 -91.000 TYR 76 0.840 26.689 25.742 3.097 -99.200 -91.000 HIS 77 0.900 32.423 31.239 6.754 -99.200 -91.000 TRP 95 1.040 52.478 37.301 11.048 -99.200 -91.000 TRP6 95 1.020 51.295 36.627 12.985 -99.200 -91.000 TYR 129 0.840 27.472 35.511 3.230 -99.200 -91.000 TYR 136 0.840 26.456 30.583 4.396 -99.200 -91.000 HIS 139 0.900 22.910 21.950 3.504 -99.200 -91.000 TRP 143 1.040 26.716 20.916 5.457 -99.200 -91.000 TRP6 143 1.020 28.834 20.471 4.509 -99.200 -91.000 TYR 147 0.840 29.813 16.335 8.175 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2c4pB1 GLY -1 HA2 0.17 0.04 0.19 -0.51 4.01 3.91 2c4pB1 GLY -1 HA3 0.12 -0.04 0.29 -0.51 4.01 3.86 2c4pB1 SER 0 H 0.08 0.18 0.12 -0.55 8.46 8.29 2c4pB1 SER 0 HA 0.05 0.04 0.34 -0.75 4.49 4.16 2c4pB1 SER 0 HB2 0.05 -0.00 0.09 -0.04 3.95 4.05 2c4pB1 SER 0 HB3 0.04 0.04 -0.01 -0.04 3.93 3.96 2c4pB1 MET 1 H 0.11 0.05 -0.62 -0.55 8.47 7.46 2c4pB1 MET 1 HA 0.06 0.04 0.40 -0.75 4.52 4.27 2c4pB1 MET 1 HB2 0.18 -0.05 0.07 -0.04 2.15 2.30 2c4pB1 MET 1 HB3 0.23 0.05 0.13 -0.04 2.03 2.39 2c4pB1 MET 1 HG2 0.16 -0.05 0.02 -0.04 2.63 2.71 2c4pB1 MET 1 HG3 0.64 0.01 0.00 -0.04 2.56 3.17 2c4pB1 MET 1 HE3 -0.11 -0.03 -0.02 -0.04 2.10 1.90 2c4pB1 ALA 2 H 0.17 0.27 0.03 -0.55 8.40 8.32 2c4pB1 ALA 2 HA 0.07 0.05 0.29 -0.75 4.34 3.99 2c4pB1 ALA 2 HB3 0.33 0.07 0.08 -0.04 1.41 1.84 2c4pB1 LEU 3 H 0.03 0.62 -0.10 -0.55 8.37 8.38 2c4pB1 LEU 3 HA -0.37 0.00 0.25 -0.75 4.35 3.48 2c4pB1 LEU 3 HB2 -0.07 0.02 0.01 -0.04 1.64 1.55 2c4pB1 LEU 3 HB3 -0.02 0.04 -0.03 -0.04 1.64 1.59 2c4pB1 LEU 3 HG -0.08 0.00 -0.16 -0.04 1.64 1.37 2c4pB1 LEU 3 HD13 -0.19 -0.01 0.01 -0.04 0.93 0.70 2c4pB1 LEU 3 HD23 0.00 -0.00 -0.05 -0.04 0.89 0.80 2c4pB1 LYS 4 H -0.02 0.48 -0.42 -0.55 8.42 7.91 2c4pB1 LYS 4 HA -0.02 0.01 0.64 -0.75 4.32 4.19 2c4pB1 LYS 4 HB2 -0.00 0.26 0.20 -0.04 1.87 2.29 2c4pB1 LYS 4 HB3 -0.01 -0.09 0.05 -0.04 1.79 1.71 2c4pB1 LYS 4 HG2 0.01 0.10 0.13 -0.04 1.46 1.65 2c4pB1 LYS 4 HG3 0.01 -0.06 0.05 -0.04 1.46 1.42 2c4pB1 LYS 4 HD2 -0.00 -0.02 0.05 -0.04 1.69 1.68 2c4pB1 LYS 4 HD3 -0.01 -0.02 0.01 -0.04 1.68 1.62 2c4pB1 LYS 4 HE2 0.00 -0.03 -0.00 -0.04 2.99 2.92 2c4pB1 LYS 4 HE3 0.01 -0.01 0.01 -0.04 2.99 2.96 2c4pB1 ARG 5 H -0.02 0.42 -0.09 -0.55 8.46 8.22 2c4pB1 ARG 5 HA -0.02 -0.01 0.44 -0.75 4.34 3.99 2c4pB1 ARG 5 HB2 -0.09 0.02 0.08 -0.04 1.90 1.87 2c4pB1 ARG 5 HB3 0.04 0.12 0.22 -0.04 1.80 2.13 2c4pB1 ARG 5 HG2 -0.32 -0.04 -0.07 -0.04 1.67 1.19 2c4pB1 ARG 5 HG3 0.14 -0.04 -0.27 -0.04 1.67 1.45 2c4pB1 ARG 5 HD2 -0.06 -0.08 0.12 -0.04 3.22 3.16 2c4pB1 ARG 5 HD3 -0.19 0.01 0.04 -0.04 3.22 3.04 2c4pB1 ILE 6 H -0.09 0.68 -0.13 -0.55 8.25 8.16 2c4pB1 ILE 6 HA -0.13 0.00 0.39 -0.75 4.18 3.68 2c4pB1 ILE 6 HB -0.30 0.04 0.06 -0.04 1.89 1.65 2c4pB1 ILE 6 HG12 -1.23 -0.05 -0.04 -0.04 1.49 0.13 2c4pB1 ILE 6 HG13 -0.35 0.15 -0.07 -0.04 1.21 0.90 2c4pB1 ILE 6 HG23 -0.24 0.03 -0.13 -0.04 0.93 0.56 2c4pB1 ILE 6 HD13 -1.11 0.08 -0.15 -0.04 0.88 -0.34 2c4pB1 GLN 7 H -0.06 0.46 -0.18 -0.55 8.47 8.14 2c4pB1 GLN 7 HA 0.02 -0.01 0.36 -0.75 4.36 3.98 2c4pB1 GLN 7 HB2 -0.03 0.17 0.33 -0.04 2.15 2.59 2c4pB1 GLN 7 HB3 -0.00 0.04 0.09 -0.04 2.02 2.10 2c4pB1 GLN 7 HG2 -0.01 -0.03 0.06 -0.04 2.40 2.38 2c4pB1 GLN 7 HG3 -0.00 -0.04 0.05 -0.04 2.39 2.36 2c4pB1 GLN 7 HE21 -0.02 -0.02 0.03 -0.04 6.97 6.91 2c4pB1 GLN 7 HE22 -0.01 -0.01 0.06 -0.04 7.69 7.68 2c4pB1 LYS 8 H 0.01 0.57 -0.28 -0.55 8.42 8.17 2c4pB1 LYS 8 HA 0.03 0.01 0.49 -0.75 4.32 4.09 2c4pB1 LYS 8 HB2 0.01 0.12 0.15 -0.04 1.87 2.11 2c4pB1 LYS 8 HB3 0.02 0.08 0.16 -0.04 1.79 2.00 2c4pB1 LYS 8 HG2 0.01 -0.02 -0.05 -0.04 1.46 1.36 2c4pB1 LYS 8 HG3 0.01 -0.03 0.04 -0.04 1.46 1.44 2c4pB1 LYS 8 HD2 -0.00 -0.03 -0.01 -0.04 1.69 1.61 2c4pB1 LYS 8 HD3 -0.00 0.01 0.01 -0.04 1.68 1.65 2c4pB1 LYS 8 HE2 -0.01 -0.02 -0.01 -0.04 2.99 2.90 2c4pB1 LYS 8 HE3 -0.02 -0.02 -0.01 -0.04 2.99 2.90 2c4pB1 GLU 9 H 0.06 0.69 0.09 -0.55 8.60 8.90 2c4pB1 GLU 9 HA 0.09 -0.03 0.36 -0.75 4.29 3.95 2c4pB1 GLU 9 HB2 0.09 0.12 0.14 -0.04 2.09 2.40 2c4pB1 GLU 9 HB3 0.12 -0.22 0.18 -0.04 1.99 2.03 2c4pB1 GLU 9 HG2 0.07 -0.05 0.13 -0.04 2.34 2.45 2c4pB1 GLU 9 HG3 0.11 0.44 0.14 -0.04 2.34 3.00 2c4pB1 LEU 10 H 0.15 0.31 -1.06 -0.55 8.37 7.22 2c4pB1 LEU 10 HA 0.36 0.04 0.69 -0.75 4.35 4.69 2c4pB1 LEU 10 HB2 0.31 0.15 0.03 -0.04 1.64 2.10 2c4pB1 LEU 10 HB3 0.09 0.12 0.22 -0.04 1.64 2.03 2c4pB1 LEU 10 HG -0.17 -0.05 0.02 -0.04 1.64 1.40 2c4pB1 LEU 10 HD13 -0.05 -0.02 0.01 -0.04 0.93 0.84 2c4pB1 LEU 10 HD23 -0.15 -0.00 0.01 -0.04 0.89 0.70 2c4pB1 SER 11 H 0.06 0.62 0.35 -0.55 8.46 8.95 2c4pB1 SER 11 HA 0.02 0.05 0.58 -0.75 4.49 4.38 2c4pB1 SER 11 HB2 0.02 0.00 0.21 -0.04 3.95 4.15 2c4pB1 SER 11 HB3 0.01 -0.03 0.09 -0.04 3.93 3.97 2c4pB1 ASP 12 H 0.06 1.07 0.03 -0.55 8.40 9.01 2c4pB1 ASP 12 HA 0.03 0.05 0.43 -0.75 4.63 4.38 2c4pB1 ASP 12 HB2 0.04 0.02 -0.05 -0.04 2.71 2.68 2c4pB1 ASP 12 HB3 0.05 -0.09 -0.13 -0.04 2.70 2.50 2c4pB1 LEU 13 H 0.11 0.12 -0.57 -0.55 8.37 7.49 2c4pB1 LEU 13 HA 0.09 -0.14 0.37 -0.75 4.35 3.92 2c4pB1 LEU 13 HB2 0.22 0.47 0.45 -0.04 1.64 2.73 2c4pB1 LEU 13 HB3 0.18 0.06 0.36 -0.04 1.64 2.20 2c4pB1 LEU 13 HG 0.15 -0.15 0.06 -0.04 1.64 1.66 2c4pB1 LEU 13 HD13 0.42 -0.05 0.02 -0.04 0.93 1.27 2c4pB1 LEU 13 HD23 0.09 -0.00 -0.31 -0.04 0.89 0.62 2c4pB1 GLN 14 H 0.07 0.75 -0.21 -0.55 8.47 8.53 2c4pB1 GLN 14 HA 0.03 0.05 0.71 -0.75 4.36 4.40 2c4pB1 GLN 14 HB2 0.01 -0.03 0.08 -0.04 2.15 2.17 2c4pB1 GLN 14 HB3 0.01 0.04 0.14 -0.04 2.02 2.16 2c4pB1 GLN 14 HG2 -0.01 -0.05 -0.01 -0.04 2.40 2.29 2c4pB1 GLN 14 HG3 -0.00 -0.02 -0.14 -0.04 2.39 2.19 2c4pB1 GLN 14 HE21 0.01 0.01 -0.19 -0.04 6.97 6.76 2c4pB1 GLN 14 HE22 0.00 0.01 -0.14 -0.04 7.69 7.53 2c4pB1 ARG 15 H 0.02 0.07 -0.03 -0.55 8.46 7.97 2c4pB1 ARG 15 HA 0.01 -0.02 0.38 -0.75 4.34 3.96 2c4pB1 ARG 15 HB2 0.02 0.26 -0.37 -0.04 1.90 1.77 2c4pB1 ARG 15 HB3 0.02 -0.09 -0.10 -0.04 1.80 1.58 2c4pB1 ARG 15 HG2 0.01 -0.12 0.06 -0.04 1.67 1.57 2c4pB1 ARG 15 HG3 0.01 -0.13 0.15 -0.04 1.67 1.66 2c4pB1 ARG 15 HD2 0.01 -0.07 0.27 -0.04 3.22 3.39 2c4pB1 ARG 15 HD3 0.02 0.72 0.31 -0.04 3.22 4.23 2c4pB1 ASP 16 H 0.02 0.46 0.04 -0.55 8.40 8.37 2c4pB1 ASP 16 HA 0.02 0.16 0.78 -0.75 4.63 4.83 2c4pB1 ASP 16 HB2 0.02 0.02 0.22 -0.04 2.71 2.94 2c4pB1 ASP 16 HB3 0.02 -0.01 0.07 -0.04 2.70 2.74 2c4pB1 PRO 17 HA 0.03 0.13 0.56 -0.51 4.44 4.64 2c4pB1 PRO 17 HB2 0.02 0.01 0.12 -0.04 2.28 2.38 2c4pB1 PRO 17 HB3 0.01 0.03 0.12 -0.04 2.02 2.14 2c4pB1 PRO 17 HG2 0.01 0.04 0.05 -0.04 2.03 2.09 2c4pB1 PRO 17 HG3 0.01 0.02 -0.02 -0.04 2.03 2.00 2c4pB1 PRO 17 HD2 0.02 0.10 0.16 -0.04 3.68 3.91 2c4pB1 PRO 17 HD3 0.01 0.34 -0.17 -0.04 3.65 3.80 2c4pB1 PRO 18 HA 0.04 0.12 0.45 -0.51 4.44 4.54 2c4pB1 PRO 18 HB2 0.07 -0.19 0.15 -0.04 2.28 2.27 2c4pB1 PRO 18 HB3 0.05 0.05 0.12 -0.04 2.02 2.20 2c4pB1 PRO 18 HG2 0.06 -0.02 0.04 -0.04 2.03 2.07 2c4pB1 PRO 18 HG3 0.05 0.11 0.12 -0.04 2.03 2.27 2c4pB1 PRO 18 HD2 0.04 0.08 0.27 -0.04 3.68 4.03 2c4pB1 PRO 18 HD3 0.04 0.36 0.38 -0.04 3.65 4.40 2c4pB1 ALA 19 H 0.04 0.08 -0.39 -0.55 8.40 7.58 2c4pB1 ALA 19 HA 0.03 0.00 0.26 -0.75 4.34 3.88 2c4pB1 ALA 19 HB3 0.04 0.05 0.02 -0.04 1.41 1.48 2c4pB1 HIS 20 H 0.11 -0.29 -0.68 -0.55 8.41 7.00 2c4pB1 HIS 20 HA 0.01 0.16 0.76 -0.75 4.63 4.81 2c4pB1 HIS 20 HB2 0.02 0.08 -0.14 -0.04 3.26 3.17 2c4pB1 HIS 20 HB3 0.02 -0.01 -0.05 -0.04 3.20 3.12 2c4pB1 HIS 20 HD2 0.03 -0.01 0.02 -0.04 6.97 6.96 2c4pB1 HIS 20 HE1 0.06 0.47 0.09 -0.04 7.75 8.33 2c4pB1 CYS 21 H 0.09 -0.12 0.11 -0.55 8.50 8.03 2c4pB1 CYS 21 HA 0.06 0.24 0.93 -0.75 4.58 5.06 2c4pB1 CYS 21 HB2 0.07 -0.05 -0.01 -0.04 2.97 2.95 2c4pB1 CYS 21 HB3 0.06 -0.01 0.03 -0.04 2.97 3.01 2c4pB1 SER 22 H 0.01 0.23 0.18 -0.55 8.46 8.34 2c4pB1 SER 22 HA 0.02 0.08 0.70 -0.75 4.49 4.54 2c4pB1 SER 22 HB2 -0.02 -0.00 0.00 -0.04 3.95 3.89 2c4pB1 SER 22 HB3 -0.02 0.07 -0.17 -0.04 3.93 3.78 2c4pB1 ALA 23 H 0.02 0.32 0.21 -0.55 8.40 8.40 2c4pB1 ALA 23 HA 0.07 0.34 0.81 -0.75 4.34 4.82 2c4pB1 ALA 23 HB3 0.33 -0.01 -0.05 -0.04 1.41 1.64 2c4pB1 GLY 24 H -0.08 0.48 0.37 -0.55 8.43 8.64 2c4pB1 GLY 24 HA2 -1.47 0.08 0.47 -0.51 4.01 2.59 2c4pB1 GLY 24 HA3 -0.52 0.07 0.37 -0.51 4.01 3.42 2c4pB1 PRO 25 HA -0.52 0.20 0.65 -0.51 4.44 4.26 2c4pB1 PRO 25 HB2 -0.14 0.06 -0.24 -0.04 2.28 1.91 2c4pB1 PRO 25 HB3 -0.27 -0.04 0.05 -0.04 2.02 1.72 2c4pB1 PRO 25 HG2 -0.31 0.04 0.11 -0.04 2.03 1.83 2c4pB1 PRO 25 HG3 -0.29 -0.01 0.04 -0.04 2.03 1.73 2c4pB1 PRO 25 HD2 -0.70 0.10 0.24 -0.04 3.68 3.27 2c4pB1 PRO 25 HD3 -1.43 0.11 0.15 -0.04 3.65 2.44 2c4pB1 VAL 26 H -0.03 0.55 0.42 -0.55 8.24 8.62 2c4pB1 VAL 26 HA -0.06 0.05 0.68 -0.75 4.13 4.05 2c4pB1 VAL 26 HB 0.10 0.00 0.06 -0.04 2.12 2.24 2c4pB1 VAL 26 HG13 0.04 -0.02 -0.07 -0.04 0.97 0.88 2c4pB1 VAL 26 HG23 -0.07 -0.01 -0.15 -0.04 0.95 0.68 2c4pB1 GLY 27 H -0.02 0.12 0.15 -0.55 8.43 8.13 2c4pB1 GLY 27 HA2 -0.00 0.02 0.31 -0.51 4.01 3.83 2c4pB1 GLY 27 HA3 0.03 0.04 0.40 -0.51 4.01 3.97 2c4pB1 ASP 28 H 0.02 0.12 0.07 -0.55 8.40 8.07 2c4pB1 ASP 28 HA -0.00 0.21 0.70 -0.75 4.63 4.78 2c4pB1 ASP 28 HB2 0.02 -0.01 0.17 -0.04 2.71 2.86 2c4pB1 ASP 28 HB3 0.01 -0.00 0.19 -0.04 2.70 2.87 2c4pB1 ASP 29 H 0.05 0.51 -0.71 -0.55 8.40 7.70 2c4pB1 ASP 29 HA 0.11 0.09 0.84 -0.75 4.63 4.92 2c4pB1 ASP 29 HB2 0.12 -0.00 -0.12 -0.04 2.71 2.67 2c4pB1 ASP 29 HB3 0.20 0.19 0.17 -0.04 2.70 3.22 2c4pB1 LEU 30 H 0.05 0.19 0.03 -0.55 8.37 8.10 2c4pB1 LEU 30 HA 0.19 0.16 0.43 -0.75 4.35 4.37 2c4pB1 LEU 30 HB2 -0.12 -0.03 0.07 -0.04 1.64 1.52 2c4pB1 LEU 30 HB3 -0.11 0.01 0.02 -0.04 1.64 1.52 2c4pB1 LEU 30 HG -0.04 0.02 0.01 -0.04 1.64 1.58 2c4pB1 LEU 30 HD13 0.02 0.01 -0.02 -0.04 0.93 0.91 2c4pB1 LEU 30 HD23 -0.02 0.00 -0.09 -0.04 0.89 0.74 2c4pB1 PHE 31 H 0.26 0.02 -0.36 -0.55 8.34 7.71 2c4pB1 PHE 31 HA -0.02 0.13 0.58 -0.75 4.62 4.56 2c4pB1 PHE 31 HB2 0.13 -0.05 0.03 -0.04 3.15 3.22 2c4pB1 PHE 31 HB3 0.21 0.08 0.06 -0.04 3.06 3.37 2c4pB1 PHE 31 HD2 0.08 -0.02 -0.05 -0.04 7.28 7.25 2c4pB1 PHE 31 HE2 0.06 0.05 -0.09 -0.04 7.38 7.37 2c4pB1 PHE 31 HZ 0.07 0.05 0.00 -0.04 7.32 7.40 2c4pB1 HIS 32 H 0.47 0.39 -0.36 -0.55 8.41 8.37 2c4pB1 HIS 32 HA 0.39 0.19 1.09 -0.75 4.63 5.55 2c4pB1 HIS 32 HB2 0.21 -0.07 -0.07 -0.04 3.26 3.30 2c4pB1 HIS 32 HB3 0.20 0.04 0.16 -0.04 3.20 3.56 2c4pB1 HIS 32 HD2 0.09 -0.02 -0.05 -0.04 6.97 6.94 2c4pB1 HIS 32 HE1 0.07 -0.04 -0.07 -0.04 7.75 7.67 2c4pB1 TRP 33 H 0.22 1.14 0.39 -0.55 7.97 9.17 2c4pB1 TRP 33 HA -0.08 0.10 1.16 -0.75 4.62 5.05 2c4pB1 TRP 33 HB2 0.06 0.00 0.05 -0.04 3.23 3.30 2c4pB1 TRP 33 HB3 0.01 -0.02 0.08 -0.04 3.23 3.26 2c4pB1 TRP 33 HD1 0.13 -0.13 -0.95 -0.04 7.22 6.23 2c4pB1 TRP 33 HE1 -0.25 0.10 0.02 -0.04 10.20 10.03 2c4pB1 TRP 33 HE3 0.07 -0.02 -0.16 -0.04 7.59 7.43 2c4pB1 TRP 33 HZ2 -0.14 0.01 -0.10 -0.04 7.44 7.17 2c4pB1 TRP 33 HZ3 0.07 -0.00 -0.17 -0.04 7.13 6.99 2c4pB1 TRP 33 HH2 0.03 0.05 -0.17 -0.04 7.19 7.05 2c4pB1 GLN 34 H 0.10 0.56 0.43 -0.55 8.47 9.01 2c4pB1 GLN 34 HA 0.04 0.29 1.05 -0.75 4.36 4.98 2c4pB1 GLN 34 HB2 0.00 -0.02 -0.00 -0.04 2.15 2.09 2c4pB1 GLN 34 HB3 0.01 -0.02 0.05 -0.04 2.02 2.02 2c4pB1 GLN 34 HG2 0.14 0.09 0.07 -0.04 2.40 2.66 2c4pB1 GLN 34 HG3 0.13 0.01 0.12 -0.04 2.39 2.61 2c4pB1 GLN 34 HE21 0.08 -0.02 -0.05 -0.04 6.97 6.94 2c4pB1 GLN 34 HE22 0.08 0.00 -0.02 -0.04 7.69 7.72 2c4pB1 ALA 35 H 0.07 0.57 0.47 -0.55 8.40 8.96 2c4pB1 ALA 35 HA 0.04 0.31 1.03 -0.75 4.34 4.97 2c4pB1 ALA 35 HB3 0.01 -0.04 -0.01 -0.04 1.41 1.33 2c4pB1 THR 36 H -0.04 0.48 0.26 -0.55 8.28 8.43 2c4pB1 THR 36 HA -0.26 0.44 0.85 -0.75 4.39 4.66 2c4pB1 THR 36 HB -0.17 -0.08 0.01 -0.04 4.32 4.04 2c4pB1 THR 36 HG23 -0.52 0.01 -0.23 -0.04 1.22 0.43 2c4pB1 ILE 37 H -0.04 0.37 0.27 -0.55 8.25 8.30 2c4pB1 ILE 37 HA 0.02 0.18 1.13 -0.75 4.18 4.76 2c4pB1 ILE 37 HB 0.14 0.12 0.12 -0.04 1.89 2.24 2c4pB1 ILE 37 HG12 0.20 0.07 -0.36 -0.04 1.49 1.36 2c4pB1 ILE 37 HG13 0.08 -0.02 -0.12 -0.04 1.21 1.11 2c4pB1 ILE 37 HG23 0.01 -0.04 -0.05 -0.04 0.93 0.81 2c4pB1 ILE 37 HD13 0.08 0.00 0.04 -0.04 0.88 0.96 2c4pB1 MET 38 H -0.04 0.44 0.29 -0.55 8.47 8.61 2c4pB1 MET 38 HA -0.01 0.40 0.99 -0.75 4.52 5.15 2c4pB1 MET 38 HB2 -0.59 0.00 0.10 -0.04 2.15 1.61 2c4pB1 MET 38 HB3 -0.15 -0.01 0.06 -0.04 2.03 1.88 2c4pB1 MET 38 HG2 -0.14 0.04 -0.13 -0.04 2.63 2.36 2c4pB1 MET 38 HG3 -0.18 -0.01 -0.13 -0.04 2.56 2.19 2c4pB1 MET 38 HE3 -0.25 -0.01 -0.00 -0.04 2.10 1.79 2c4pB1 GLY 39 H 0.17 0.32 0.22 -0.55 8.43 8.59 2c4pB1 GLY 39 HA2 0.30 0.03 0.35 -0.51 4.01 4.18 2c4pB1 GLY 39 HA3 0.34 0.39 0.13 -0.51 4.01 4.36 2c4pB1 PRO 40 HA 0.27 0.11 0.38 -0.51 4.44 4.69 2c4pB1 PRO 40 HB2 0.12 -0.08 -0.07 -0.04 2.28 2.22 2c4pB1 PRO 40 HB3 0.09 0.06 0.04 -0.04 2.02 2.16 2c4pB1 PRO 40 HG2 0.14 0.03 0.07 -0.04 2.03 2.22 2c4pB1 PRO 40 HG3 0.12 0.09 0.10 -0.04 2.03 2.30 2c4pB1 PRO 40 HD2 0.28 -0.09 0.03 -0.04 3.68 3.86 2c4pB1 PRO 40 HD3 0.24 0.16 0.19 -0.04 3.65 4.20 2c4pB1 PRO 41 HA 0.08 -0.02 0.52 -0.51 4.44 4.51 2c4pB1 PRO 41 HB2 0.06 -0.00 0.04 -0.04 2.28 2.34 2c4pB1 PRO 41 HB3 0.07 0.03 0.15 -0.04 2.02 2.23 2c4pB1 PRO 41 HG2 0.07 0.02 0.07 -0.04 2.03 2.15 2c4pB1 PRO 41 HG3 0.08 0.03 0.09 -0.04 2.03 2.19 2c4pB1 PRO 41 HD2 0.15 0.06 0.20 -0.04 3.68 4.05 2c4pB1 PRO 41 HD3 0.20 0.17 0.20 -0.04 3.65 4.18 2c4pB1 ASP 42 H 0.05 0.11 0.20 -0.55 8.40 8.21 2c4pB1 ASP 42 HA 0.04 -0.04 0.32 -0.75 4.63 4.20 2c4pB1 ASP 42 HB2 0.04 0.42 0.28 -0.04 2.71 3.41 2c4pB1 ASP 42 HB3 0.03 -0.07 0.21 -0.04 2.70 2.83 2c4pB1 SER 43 H 0.07 0.32 -0.04 -0.55 8.46 8.26 2c4pB1 SER 43 HA 0.03 0.15 0.73 -0.75 4.49 4.65 2c4pB1 SER 43 HB2 0.09 0.01 0.06 -0.04 3.95 4.07 2c4pB1 SER 43 HB3 0.10 0.09 -0.21 -0.04 3.93 3.87 2c4pB1 ALA 44 H -0.09 0.22 0.13 -0.55 8.40 8.12 2c4pB1 ALA 44 HA -0.04 0.10 0.43 -0.75 4.34 4.07 2c4pB1 ALA 44 HB3 -0.23 -0.00 0.14 -0.04 1.41 1.27 2c4pB1 TYR 45 H -0.12 0.10 -0.34 -0.55 8.29 7.38 2c4pB1 TYR 45 HA 0.21 0.16 0.45 -0.75 4.56 4.62 2c4pB1 TYR 45 HB2 0.14 -0.00 -0.01 -0.04 3.06 3.14 2c4pB1 TYR 45 HB3 0.29 0.02 0.10 -0.04 2.98 3.34 2c4pB1 TYR 45 HD2 0.06 0.03 -0.09 -0.04 7.15 7.11 2c4pB1 TYR 45 HE2 0.02 0.17 -0.02 -0.04 6.85 6.99 2c4pB1 GLN 46 H 0.12 0.28 -0.85 -0.55 8.47 7.46 2c4pB1 GLN 46 HA 0.14 0.08 0.14 -0.75 4.36 3.97 2c4pB1 GLN 46 HB2 0.07 -0.03 0.17 -0.04 2.15 2.32 2c4pB1 GLN 46 HB3 0.07 0.03 0.09 -0.04 2.02 2.17 2c4pB1 GLN 46 HG2 0.05 -0.05 -0.02 -0.04 2.40 2.34 2c4pB1 GLN 46 HG3 0.05 0.04 -0.38 -0.04 2.39 2.06 2c4pB1 GLN 46 HE21 0.04 0.02 0.06 -0.04 6.97 7.05 2c4pB1 GLN 46 HE22 0.04 -0.01 0.04 -0.04 7.69 7.72 2c4pB1 GLY 47 H 0.08 0.22 0.14 -0.55 8.43 8.32 2c4pB1 GLY 47 HA2 0.01 -0.00 0.35 -0.51 4.01 3.85 2c4pB1 GLY 47 HA3 0.03 0.00 0.36 -0.51 4.01 3.90 2c4pB1 GLY 48 H 0.12 0.26 -0.20 -0.55 8.43 8.06 2c4pB1 GLY 48 HA2 -0.14 0.29 0.72 -0.51 4.01 4.37 2c4pB1 GLY 48 HA3 -0.17 -0.00 0.25 -0.51 4.01 3.58 2c4pB1 VAL 49 H -0.42 0.65 0.37 -0.55 8.24 8.29 2c4pB1 VAL 49 HA -0.28 0.20 0.98 -0.75 4.13 4.27 2c4pB1 VAL 49 HB -0.09 0.06 0.17 -0.04 2.12 2.22 2c4pB1 VAL 49 HG13 -0.40 -0.03 -0.16 -0.04 0.97 0.34 2c4pB1 VAL 49 HG23 -0.10 0.02 -0.08 -0.04 0.95 0.75 2c4pB1 PHE 50 H -0.10 0.51 0.22 -0.55 8.34 8.43 2c4pB1 PHE 50 HA 0.13 0.18 1.06 -0.75 4.62 5.24 2c4pB1 PHE 50 HB2 0.06 -0.05 0.05 -0.04 3.15 3.17 2c4pB1 PHE 50 HB3 0.22 0.00 -0.01 -0.04 3.06 3.23 2c4pB1 PHE 50 HD2 0.09 0.08 -0.18 -0.04 7.28 7.24 2c4pB1 PHE 50 HE2 0.15 0.09 -0.09 -0.04 7.38 7.48 2c4pB1 PHE 50 HZ 0.22 -0.03 -0.03 -0.04 7.32 7.44 2c4pB1 PHE 51 H 0.47 0.13 0.24 -0.55 8.34 8.62 2c4pB1 PHE 51 HA 0.03 0.42 1.14 -0.75 4.62 5.45 2c4pB1 PHE 51 HB2 0.05 -0.08 0.13 -0.04 3.15 3.21 2c4pB1 PHE 51 HB3 0.02 0.05 0.12 -0.04 3.06 3.20 2c4pB1 PHE 51 HD2 0.02 0.00 0.01 -0.04 7.28 7.27 2c4pB1 PHE 51 HE2 -0.02 0.06 -0.08 -0.04 7.38 7.29 2c4pB1 PHE 51 HZ -0.02 -0.00 -0.09 -0.04 7.32 7.17 2c4pB1 LEU 52 H 0.05 0.59 0.41 -0.55 8.37 8.87 2c4pB1 LEU 52 HA -0.06 0.29 1.12 -0.75 4.35 4.94 2c4pB1 LEU 52 HB2 -0.10 -0.11 -0.01 -0.04 1.64 1.38 2c4pB1 LEU 52 HB3 -0.17 0.02 -0.07 -0.04 1.64 1.37 2c4pB1 LEU 52 HG -0.38 -0.03 -0.17 -0.04 1.64 1.02 2c4pB1 LEU 52 HD13 -1.16 0.01 -0.24 -0.04 0.93 -0.51 2c4pB1 LEU 52 HD23 -0.26 -0.03 -0.52 -0.04 0.89 0.04 2c4pB1 THR 53 H -0.02 0.42 0.29 -0.55 8.28 8.42 2c4pB1 THR 53 HA 0.01 0.26 1.06 -0.75 4.39 4.97 2c4pB1 THR 53 HB 0.18 0.05 0.04 -0.04 4.32 4.54 2c4pB1 THR 53 HG23 0.09 0.00 -0.09 -0.04 1.22 1.18 2c4pB1 VAL 54 H 0.00 0.50 -0.11 -0.55 8.24 8.08 2c4pB1 VAL 54 HA -0.15 0.23 0.86 -0.75 4.13 4.32 2c4pB1 VAL 54 HB 0.06 -0.08 -0.02 -0.04 2.12 2.04 2c4pB1 VAL 54 HG13 -0.72 0.00 -0.27 -0.04 0.97 -0.06 2c4pB1 VAL 54 HG23 -0.04 -0.00 -0.35 -0.04 0.95 0.52 2c4pB1 HIS 55 H -0.07 0.71 0.19 -0.55 8.41 8.69 2c4pB1 HIS 55 HA 0.22 0.22 1.14 -0.75 4.63 5.44 2c4pB1 HIS 55 HB2 0.27 -0.04 0.08 -0.04 3.26 3.54 2c4pB1 HIS 55 HB3 0.06 0.09 0.13 -0.04 3.20 3.44 2c4pB1 HIS 55 HD2 0.11 0.12 -0.02 -0.04 6.97 7.14 2c4pB1 HIS 55 HE1 -0.05 -0.05 -0.07 -0.04 7.75 7.54 2c4pB1 PHE 56 H 0.43 0.95 0.35 -0.55 8.34 9.52 2c4pB1 PHE 56 HA -0.45 0.11 0.78 -0.75 4.62 4.31 2c4pB1 PHE 56 HB2 0.32 -0.08 0.16 -0.04 3.15 3.51 2c4pB1 PHE 56 HB3 -0.17 0.05 0.00 -0.04 3.06 2.90 2c4pB1 PHE 56 HD2 -1.11 0.08 -0.14 -0.04 7.28 6.07 2c4pB1 PHE 56 HE2 -1.47 -0.03 -0.13 -0.04 7.38 5.70 2c4pB1 PHE 56 HZ -1.86 -0.06 -0.11 -0.04 7.32 5.25 2c4pB1 PRO 57 HA -0.09 0.11 0.56 -0.51 4.44 4.51 2c4pB1 PRO 57 HB2 0.02 -0.09 -0.00 -0.04 2.28 2.16 2c4pB1 PRO 57 HB3 -0.12 0.13 0.06 -0.04 2.02 2.05 2c4pB1 PRO 57 HG2 0.20 -0.18 -0.14 -0.04 2.03 1.86 2c4pB1 PRO 57 HG3 -0.01 0.18 -0.22 -0.04 2.03 1.93 2c4pB1 PRO 57 HD2 -0.14 0.04 0.12 -0.04 3.68 3.66 2c4pB1 PRO 57 HD3 -0.34 0.28 0.16 -0.04 3.65 3.71 2c4pB1 THR 58 H -0.08 0.17 0.15 -0.55 8.28 7.97 2c4pB1 THR 58 HA -0.22 0.11 0.41 -0.75 4.39 3.93 2c4pB1 THR 58 HB -0.04 0.01 0.07 -0.04 4.32 4.32 2c4pB1 THR 58 HG23 -0.06 0.01 0.15 -0.04 1.22 1.28 2c4pB1 ASP 59 H 0.15 -0.01 -0.89 -0.55 8.40 7.11 2c4pB1 ASP 59 HA 0.33 0.26 0.89 -0.75 4.63 5.36 2c4pB1 ASP 59 HB2 0.17 -0.00 -0.06 -0.04 2.71 2.78 2c4pB1 ASP 59 HB3 0.27 0.02 0.09 -0.04 2.70 3.04 2c4pB1 TYR 60 H 0.41 0.28 -0.21 -0.55 8.29 8.22 2c4pB1 TYR 60 HA 0.13 0.06 0.46 -0.75 4.56 4.46 2c4pB1 TYR 60 HB2 0.26 0.20 0.10 -0.04 3.06 3.59 2c4pB1 TYR 60 HB3 0.12 -0.11 0.00 -0.04 2.98 2.95 2c4pB1 TYR 60 HD2 0.03 0.11 -0.02 -0.04 7.15 7.24 2c4pB1 TYR 60 HE2 0.02 -0.00 -0.03 -0.04 6.85 6.80 2c4pB1 PRO 61 HA -1.01 0.14 0.38 -0.51 4.44 3.45 2c4pB1 PRO 61 HB2 -0.50 0.21 0.18 -0.04 2.28 2.13 2c4pB1 PRO 61 HB3 -1.00 -0.02 0.11 -0.04 2.02 1.07 2c4pB1 PRO 61 HG2 -0.53 0.00 -0.05 -0.04 2.03 1.41 2c4pB1 PRO 61 HG3 -0.40 0.04 0.05 -0.04 2.03 1.69 2c4pB1 PRO 61 HD2 -1.04 0.07 0.35 -0.04 3.68 3.02 2c4pB1 PRO 61 HD3 -0.42 0.06 -0.05 -0.04 3.65 3.20 2c4pB1 PHE 62 H -0.77 0.24 -0.12 -0.55 8.34 7.14 2c4pB1 PHE 62 HA 0.10 0.04 0.43 -0.75 4.62 4.44 2c4pB1 PHE 62 HB2 0.10 0.03 0.07 -0.04 3.15 3.31 2c4pB1 PHE 62 HB3 0.05 -0.05 0.13 -0.04 3.06 3.14 2c4pB1 PHE 62 HD2 0.05 0.38 -0.02 -0.04 7.28 7.64 2c4pB1 PHE 62 HE2 0.05 -0.03 -0.10 -0.04 7.38 7.26 2c4pB1 PHE 62 HZ 0.04 -0.08 -0.03 -0.04 7.32 7.20 2c4pB1 LYS 63 H 0.42 -0.03 -0.98 -0.55 8.42 7.27 2c4pB1 LYS 63 HA 0.18 0.18 0.69 -0.75 4.32 4.61 2c4pB1 PRO 64 HA -2.91 0.08 0.43 -0.51 4.44 1.53 2c4pB1 PRO 64 HB2 -0.71 0.09 0.07 -0.04 2.28 1.69 2c4pB1 PRO 64 HB3 -1.29 -0.04 0.07 -0.04 2.02 0.73 2c4pB1 PRO 64 HG2 -0.40 -0.04 0.03 -0.04 2.03 1.58 2c4pB1 PRO 64 HG3 -0.29 0.14 0.11 -0.04 2.03 1.94 2c4pB1 PRO 64 HD2 -0.23 0.03 0.17 -0.04 3.68 3.60 2c4pB1 PRO 64 HD3 -0.38 0.16 0.09 -0.04 3.65 3.49 2c4pB1 PRO 65 HA -0.62 0.16 0.67 -0.51 4.44 4.13 2c4pB1 PRO 65 HB2 -0.55 -0.06 -0.07 -0.04 2.28 1.57 2c4pB1 PRO 65 HB3 -1.10 0.02 -0.12 -0.04 2.02 0.78 2c4pB1 PRO 65 HG2 -0.37 -0.07 -0.02 -0.04 2.03 1.53 2c4pB1 PRO 65 HG3 -0.62 0.08 -0.02 -0.04 2.03 1.43 2c4pB1 PRO 65 HD2 -0.63 0.03 0.14 -0.04 3.68 3.18 2c4pB1 PRO 65 HD3 -1.44 0.17 0.16 -0.04 3.65 2.50 2c4pB1 LYS 66 H -0.47 0.58 0.31 -0.55 8.42 8.29 2c4pB1 LYS 66 HA -0.17 0.10 0.74 -0.75 4.32 4.24 2c4pB1 LYS 66 HB2 -0.16 0.02 0.13 -0.04 1.87 1.82 2c4pB1 LYS 66 HB3 0.09 -0.05 0.22 -0.04 1.79 2.00 2c4pB1 LYS 66 HG2 -0.04 0.04 0.05 -0.04 1.46 1.47 2c4pB1 LYS 66 HG3 -0.01 -0.02 0.02 -0.04 1.46 1.40 2c4pB1 LYS 66 HD2 0.06 0.00 -0.16 -0.04 1.69 1.55 2c4pB1 LYS 66 HD3 0.03 -0.02 -0.06 -0.04 1.68 1.59 2c4pB1 LYS 66 HE2 0.09 -0.01 -0.02 -0.04 2.99 3.01 2c4pB1 LYS 66 HE3 0.38 0.00 -0.01 -0.04 2.99 3.32 2c4pB1 ILE 67 H -0.12 0.24 0.24 -0.55 8.25 8.06 2c4pB1 ILE 67 HA -0.06 0.54 1.16 -0.75 4.18 5.07 2c4pB1 ILE 67 HB -0.14 -0.04 -0.02 -0.04 1.89 1.65 2c4pB1 ILE 67 HG12 -0.13 0.07 0.03 -0.04 1.49 1.41 2c4pB1 ILE 67 HG13 -0.09 -0.02 -0.28 -0.04 1.21 0.77 2c4pB1 ILE 67 HG23 -0.24 -0.02 -0.31 -0.04 0.93 0.32 2c4pB1 ILE 67 HD13 -0.13 -0.02 -0.14 -0.04 0.88 0.54 2c4pB1 ALA 68 H -0.05 0.30 0.31 -0.55 8.40 8.41 2c4pB1 ALA 68 HA 0.06 0.06 0.51 -0.75 4.34 4.21 2c4pB1 ALA 68 HB3 0.06 0.03 -0.19 -0.04 1.41 1.26 2c4pB1 PHE 69 H 0.35 0.74 0.08 -0.55 8.34 8.96 2c4pB1 PHE 69 HA 0.05 0.08 0.82 -0.75 4.62 4.82 2c4pB1 PHE 69 HB2 -0.00 -0.01 0.22 -0.04 3.15 3.32 2c4pB1 PHE 69 HB3 0.04 0.19 -0.02 -0.04 3.06 3.23 2c4pB1 PHE 69 HD2 -0.04 0.14 -0.04 -0.04 7.28 7.30 2c4pB1 PHE 69 HE2 -0.19 -0.03 -0.13 -0.04 7.38 6.99 2c4pB1 PHE 69 HZ -0.20 -0.02 -0.14 -0.04 7.32 6.92 2c4pB1 THR 70 H 0.17 0.93 0.48 -0.55 8.28 9.31 2c4pB1 THR 70 HA 0.12 0.08 0.54 -0.75 4.39 4.38 2c4pB1 THR 70 HB 0.23 -0.00 0.09 -0.04 4.32 4.59 2c4pB1 THR 70 HG23 0.05 -0.01 -0.06 -0.04 1.22 1.16 2c4pB1 THR 71 H 0.34 0.10 0.14 -0.55 8.28 8.31 2c4pB1 THR 71 HA 0.21 0.15 0.82 -0.75 4.39 4.81 2c4pB1 THR 71 HB 0.60 -0.12 0.18 -0.04 4.32 4.94 2c4pB1 THR 71 HG23 0.32 0.13 0.03 -0.04 1.22 1.66 2c4pB1 LYS 72 H 0.11 0.13 0.16 -0.55 8.42 8.26 2c4pB1 LYS 72 HA 0.11 0.06 0.37 -0.75 4.32 4.10 2c4pB1 LYS 72 HB2 -0.28 0.01 0.10 -0.04 1.87 1.66 2c4pB1 LYS 72 HB3 0.18 -0.03 -0.05 -0.04 1.79 1.85 2c4pB1 LYS 72 HG2 -0.03 0.08 0.01 -0.04 1.46 1.47 2c4pB1 LYS 72 HG3 -0.32 0.01 0.07 -0.04 1.46 1.18 2c4pB1 LYS 72 HD2 0.11 -0.02 0.02 -0.04 1.69 1.75 2c4pB1 LYS 72 HD3 -0.09 0.01 0.04 -0.04 1.68 1.59 2c4pB1 LYS 72 HE2 -0.62 0.00 -0.05 -0.04 2.99 2.29 2c4pB1 LYS 72 HE3 -0.18 -0.06 -0.01 -0.04 2.99 2.70 2c4pB1 ILE 73 H 0.08 0.25 0.14 -0.55 8.25 8.17 2c4pB1 ILE 73 HA 0.26 0.16 0.66 -0.75 4.18 4.51 2c4pB1 ILE 73 HB -0.39 -0.06 -0.22 -0.04 1.89 1.18 2c4pB1 ILE 73 HG12 -0.78 -0.05 -0.17 -0.04 1.49 0.45 2c4pB1 ILE 73 HG13 -0.07 0.21 -0.72 -0.04 1.21 0.59 2c4pB1 ILE 73 HG23 -0.74 0.01 -0.09 -0.04 0.93 0.06 2c4pB1 ILE 73 HD13 -0.31 -0.05 0.01 -0.04 0.88 0.49 2c4pB1 TYR 74 H 0.22 0.21 0.02 -0.55 8.29 8.19 2c4pB1 TYR 74 HA -0.61 0.11 0.64 -0.75 4.56 3.94 2c4pB1 TYR 74 HB2 -1.03 0.03 0.05 -0.04 3.06 2.06 2c4pB1 TYR 74 HB3 -0.36 -0.04 0.25 -0.04 2.98 2.79 2c4pB1 TYR 74 HD2 -1.33 0.03 -0.11 -0.04 7.15 5.70 2c4pB1 TYR 74 HE2 -0.41 0.00 -0.03 -0.04 6.85 6.37 2c4pB1 HIS 75 H -0.20 0.48 0.07 -0.55 8.41 8.23 2c4pB1 HIS 75 HA 0.21 0.24 0.80 -0.75 4.63 5.12 2c4pB1 HIS 75 HB2 -0.16 0.01 -0.32 -0.04 3.26 2.75 2c4pB1 HIS 75 HB3 -0.24 -0.04 -0.08 -0.04 3.20 2.80 2c4pB1 HIS 75 HD2 -0.14 -0.16 -0.19 -0.04 6.97 6.43 2c4pB1 HIS 75 HE1 -0.03 0.37 0.05 -0.04 7.75 8.11 2c4pB1 PRO 76 HA -0.16 0.06 0.51 -0.51 4.44 4.34 2c4pB1 PRO 76 HB2 -0.15 0.02 -0.04 -0.04 2.28 2.07 2c4pB1 PRO 76 HB3 -0.10 0.03 -0.26 -0.04 2.02 1.66 2c4pB1 PRO 76 HG2 -0.57 0.02 -0.07 -0.04 2.03 1.37 2c4pB1 PRO 76 HG3 -0.66 0.10 -0.07 -0.04 2.03 1.36 2c4pB1 PRO 76 HD2 -1.24 0.20 0.19 -0.04 3.68 2.80 2c4pB1 PRO 76 HD3 0.01 0.19 0.07 -0.04 3.65 3.87 2c4pB1 ASN 77 H -0.19 0.17 -0.31 -0.55 8.53 7.66 2c4pB1 ASN 77 HA -0.03 0.15 0.87 -0.75 4.76 4.99 2c4pB1 ASN 77 HB2 0.20 0.03 0.03 -0.04 2.88 3.10 2c4pB1 ASN 77 HB3 0.05 0.03 0.24 -0.04 2.79 3.07 2c4pB1 ASN 77 HD21 -0.03 0.22 -0.00 -0.04 7.03 7.17 2c4pB1 ASN 77 HD22 -0.02 0.05 0.11 -0.04 7.74 7.85 2c4pB1 ILE 78 H -0.06 0.38 -0.42 -0.55 8.25 7.60 2c4pB1 ILE 78 HA -0.07 0.36 0.85 -0.75 4.18 4.57 2c4pB1 ILE 78 HB -0.24 -0.01 0.04 -0.04 1.89 1.64 2c4pB1 ILE 78 HG12 -0.05 -0.24 -0.45 -0.04 1.49 0.71 2c4pB1 ILE 78 HG13 -0.79 0.03 -0.17 -0.04 1.21 0.24 2c4pB1 ILE 78 HG23 -0.39 0.08 -0.12 -0.04 0.93 0.47 2c4pB1 ILE 78 HD13 -0.14 0.12 -0.09 -0.04 0.88 0.73 2c4pB1 ASN 79 H -0.03 0.25 0.02 -0.55 8.53 8.22 2c4pB1 ASN 79 HA -0.07 0.24 0.76 -0.75 4.76 4.94 2c4pB1 ASN 79 HB2 -0.02 -0.14 0.21 -0.04 2.88 2.89 2c4pB1 ASN 79 HB3 -0.03 0.16 -0.01 -0.04 2.79 2.87 2c4pB1 ASN 79 HD21 0.00 0.01 -0.01 -0.04 7.03 6.99 2c4pB1 ASN 79 HD22 -0.01 0.09 0.02 -0.04 7.74 7.80 2c4pB1 SER 80 H -0.01 0.16 0.17 -0.55 8.46 8.23 2c4pB1 SER 80 HA 0.03 0.14 0.42 -0.75 4.49 4.33 2c4pB1 SER 80 HB2 0.02 0.06 0.09 -0.04 3.95 4.08 2c4pB1 SER 80 HB3 0.03 0.01 0.15 -0.04 3.93 4.07 2c4pB1 ASN 81 H 0.01 -0.02 -0.33 -0.55 8.53 7.64 2c4pB1 ASN 81 HA 0.03 0.21 0.60 -0.75 4.76 4.84 2c4pB1 ASN 81 HB2 0.02 -0.09 0.03 -0.04 2.88 2.79 2c4pB1 ASN 81 HB3 0.02 0.06 0.12 -0.04 2.79 2.96 2c4pB1 ASN 81 HD21 0.01 -0.00 -0.00 -0.04 7.03 6.99 2c4pB1 ASN 81 HD22 0.01 0.03 0.03 -0.04 7.74 7.77 2c4pB1 GLY 82 H 0.02 0.46 -0.40 -0.55 8.43 7.97 2c4pB1 GLY 82 HA2 0.07 0.06 0.28 -0.51 4.01 3.91 2c4pB1 GLY 82 HA3 0.14 0.55 0.58 -0.51 4.01 4.77 2c4pB1 SER 83 H 0.05 -0.08 -0.72 -0.55 8.46 7.17 2c4pB1 SER 83 HA 0.08 0.08 0.42 -0.75 4.49 4.31 2c4pB1 SER 83 HB2 0.02 -0.14 0.00 -0.04 3.95 3.79 2c4pB1 SER 83 HB3 0.03 0.10 -0.01 -0.04 3.93 4.01 2c4pB1 ILE 84 H 0.08 0.22 0.28 -0.55 8.25 8.28 2c4pB1 ILE 84 HA 0.08 0.30 1.07 -0.75 4.18 4.87 2c4pB1 ILE 84 HB 0.36 0.04 -0.01 -0.04 1.89 2.25 2c4pB1 ILE 84 HG12 0.08 -0.08 -0.41 -0.04 1.49 1.04 2c4pB1 ILE 84 HG13 0.14 0.07 -0.05 -0.04 1.21 1.33 2c4pB1 ILE 84 HG23 0.04 0.01 0.03 -0.04 0.93 0.97 2c4pB1 ILE 84 HD13 0.14 -0.01 -0.12 -0.04 0.88 0.85 2c4pB1 CYS 85 H 0.04 0.64 0.23 -0.55 8.50 8.86 2c4pB1 CYS 85 HA 0.02 0.10 0.67 -0.75 4.58 4.62 2c4pB1 CYS 85 HB2 0.01 -0.02 0.01 -0.04 2.97 2.92 2c4pB1 CYS 85 HB3 0.02 0.05 0.31 -0.04 2.97 3.31 2c4pB1 LEU 86 H 0.02 0.35 -0.03 -0.55 8.37 8.17 2c4pB1 LEU 86 HA 0.04 0.20 0.95 -0.75 4.35 4.78 2c4pB1 LEU 86 HB2 0.04 0.08 -0.16 -0.04 1.64 1.56 2c4pB1 LEU 86 HB3 0.03 -0.02 0.04 -0.04 1.64 1.64 2c4pB1 LEU 86 HG 0.04 -0.28 -0.07 -0.04 1.64 1.29 2c4pB1 LEU 86 HD13 0.04 0.03 -0.03 -0.04 0.93 0.93 2c4pB1 LEU 86 HD23 0.03 0.03 -0.06 -0.04 0.89 0.85 2c4pB1 ASP 87 H 0.03 0.25 0.15 -0.55 8.40 8.29 2c4pB1 ASP 87 HA 0.03 0.14 0.46 -0.75 4.63 4.52 2c4pB1 ASP 87 HB2 0.03 0.02 0.02 -0.04 2.71 2.74 2c4pB1 ASP 87 HB3 0.03 0.11 0.11 -0.04 2.70 2.91 2c4pB1 ILE 88 H 0.06 0.17 -0.04 -0.55 8.25 7.89 2c4pB1 ILE 88 HA 0.10 -0.07 0.36 -0.75 4.18 3.82 2c4pB1 ILE 88 HB 0.08 0.04 0.03 -0.04 1.89 2.00 2c4pB1 ILE 88 HG12 0.28 0.09 -0.55 -0.04 1.49 1.26 2c4pB1 ILE 88 HG13 0.20 0.01 -0.12 -0.04 1.21 1.27 2c4pB1 ILE 88 HG23 0.07 0.00 -0.03 -0.04 0.93 0.93 2c4pB1 ILE 88 HD13 0.17 0.01 -0.10 -0.04 0.88 0.91 2c4pB1 LEU 89 H 0.06 0.10 -0.54 -0.55 8.37 7.44 2c4pB1 LEU 89 HA 0.01 0.10 0.41 -0.75 4.35 4.12 2c4pB1 LEU 89 HB2 -0.00 -0.14 0.06 -0.04 1.64 1.52 2c4pB1 LEU 89 HB3 -0.02 0.09 0.00 -0.04 1.64 1.67 2c4pB1 LEU 89 HG -0.08 -0.01 0.08 -0.04 1.64 1.60 2c4pB1 LEU 89 HD13 -0.19 0.07 0.08 -0.04 0.93 0.86 2c4pB1 LEU 89 HD23 -0.13 0.01 0.02 -0.04 0.89 0.76 2c4pB1 ARG 90 H 0.06 0.09 -0.19 -0.55 8.46 7.86 2c4pB1 ARG 90 HA 0.04 0.20 0.74 -0.75 4.34 4.57 2c4pB1 SER 91 H 0.06 0.71 0.38 -0.55 8.46 9.06 2c4pB1 SER 91 HA 0.05 0.19 0.85 -0.75 4.49 4.83 2c4pB1 SER 91 HB2 0.03 -0.02 0.09 -0.04 3.95 4.01 2c4pB1 SER 91 HB3 0.04 -0.09 0.21 -0.04 3.93 4.06 2c4pB1 GLN 92 H 0.09 0.13 -0.03 -0.55 8.47 8.11 2c4pB1 GLN 92 HA 0.04 0.29 0.93 -0.75 4.36 4.87 2c4pB1 GLN 92 HB2 0.03 0.01 -0.01 -0.04 2.15 2.14 2c4pB1 GLN 92 HB3 0.06 -0.16 -0.03 -0.04 2.02 1.84 2c4pB1 GLN 92 HG2 0.02 -0.04 -0.23 -0.04 2.40 2.12 2c4pB1 GLN 92 HG3 -0.02 0.07 0.13 -0.04 2.39 2.53 2c4pB1 GLN 92 HE21 -0.01 -0.00 -0.02 -0.04 6.97 6.90 2c4pB1 GLN 92 HE22 0.00 0.03 -0.01 -0.04 7.69 7.67 2c4pB1 TRP 93 H 0.26 0.05 -0.27 -0.55 7.97 7.46 2c4pB1 TRP 93 HA -0.01 -0.09 0.28 -0.75 4.62 4.04 2c4pB1 TRP 93 HB2 -0.00 0.12 -0.01 -0.04 3.23 3.30 2c4pB1 TRP 93 HB3 0.00 -0.01 -0.09 -0.04 3.23 3.09 2c4pB1 TRP 93 HD1 0.02 0.02 -0.31 -0.04 7.22 6.91 2c4pB1 TRP 93 HE1 -0.01 0.02 -0.77 -0.04 10.20 9.40 2c4pB1 TRP 93 HE3 -0.01 -0.01 -0.07 -0.04 7.59 7.46 2c4pB1 TRP 93 HZ2 -0.24 0.01 -0.08 -0.04 7.44 7.10 2c4pB1 TRP 93 HZ3 0.00 -0.16 -0.24 -0.04 7.13 6.70 2c4pB1 TRP 93 HH2 0.09 -0.08 -0.10 -0.04 7.19 7.06 2c4pB1 SER 94 H -0.83 0.16 0.22 -0.55 8.46 7.46 2c4pB1 SER 94 HA -0.39 0.21 0.67 -0.75 4.49 4.23 2c4pB1 SER 94 HB2 -0.22 -0.02 0.12 -0.04 3.95 3.79 2c4pB1 SER 94 HB3 -0.19 0.20 -0.02 -0.04 3.93 3.88 2c4pB1 PRO 95 HA -0.57 0.31 0.32 -0.51 4.44 3.99 2c4pB1 PRO 95 HB2 -0.19 -0.04 -0.01 -0.04 2.28 1.99 2c4pB1 PRO 95 HB3 -0.23 -0.01 -0.05 -0.04 2.02 1.69 2c4pB1 PRO 95 HG2 -0.03 0.00 0.04 -0.04 2.03 2.00 2c4pB1 PRO 95 HG3 -0.04 0.08 0.01 -0.04 2.03 2.03 2c4pB1 PRO 95 HD2 -0.20 0.04 0.17 -0.04 3.68 3.65 2c4pB1 PRO 95 HD3 -0.22 0.21 0.14 -0.04 3.65 3.74 2c4pB1 ALA 96 H -0.34 -0.03 -0.51 -0.55 8.40 6.98 2c4pB1 ALA 96 HA -0.20 0.03 0.36 -0.75 4.34 3.78 2c4pB1 ALA 96 HB3 -0.17 -0.03 0.01 -0.04 1.41 1.19 2c4pB1 LEU 97 H -0.44 0.13 -0.05 -0.55 8.37 7.46 2c4pB1 LEU 97 HA -0.12 -0.09 0.36 -0.75 4.35 3.75 2c4pB1 LEU 97 HB2 -0.78 0.16 0.06 -0.04 1.64 1.03 2c4pB1 LEU 97 HB3 0.01 -0.06 -0.03 -0.04 1.64 1.52 2c4pB1 LEU 97 HG -0.26 -0.02 0.09 -0.04 1.64 1.42 2c4pB1 LEU 97 HD13 -0.04 -0.07 -0.05 -0.04 0.93 0.72 2c4pB1 LEU 97 HD23 -0.04 -0.01 -0.01 -0.04 0.89 0.79 2c4pB1 THR 98 H 0.03 0.02 0.21 -0.55 8.28 7.99 2c4pB1 THR 98 HA 0.17 0.34 0.99 -0.75 4.39 5.15 2c4pB1 THR 98 HB 0.03 0.24 0.01 -0.04 4.32 4.55 2c4pB1 THR 98 HG23 0.03 -0.08 0.03 -0.04 1.22 1.16 2c4pB1 VAL 99 H 0.18 0.26 0.14 -0.55 8.24 8.27 2c4pB1 VAL 99 HA 0.03 0.08 0.32 -0.75 4.13 3.80 2c4pB1 VAL 99 HB -0.00 0.05 -0.02 -0.04 2.12 2.10 2c4pB1 VAL 99 HG13 -0.32 0.02 -0.08 -0.04 0.97 0.54 2c4pB1 VAL 99 HG23 -0.02 0.03 0.08 -0.04 0.95 1.00 2c4pB1 SER 100 H 0.10 0.18 -0.08 -0.55 8.46 8.11 2c4pB1 SER 100 HA 0.09 0.06 0.30 -0.75 4.49 4.18 2c4pB1 SER 100 HB2 0.07 0.07 -0.01 -0.04 3.95 4.04 2c4pB1 SER 100 HB3 0.12 0.10 0.13 -0.04 3.93 4.23 2c4pB1 LYS 101 H 0.06 0.09 -0.47 -0.55 8.42 7.55 2c4pB1 LYS 101 HA 0.03 0.06 0.44 -0.75 4.32 4.11 2c4pB1 LYS 101 HB2 0.03 -0.03 0.14 -0.04 1.87 1.98 2c4pB1 LYS 101 HB3 0.06 0.14 0.22 -0.04 1.79 2.17 2c4pB1 LYS 101 HG2 0.03 -0.02 -0.09 -0.04 1.46 1.33 2c4pB1 LYS 101 HG3 0.02 0.02 0.04 -0.04 1.46 1.50 2c4pB1 LYS 101 HD2 -0.01 -0.13 0.08 -0.04 1.69 1.59 2c4pB1 LYS 101 HD3 -0.01 0.02 -0.01 -0.04 1.68 1.64 2c4pB1 LYS 101 HE2 -0.00 0.02 -0.01 -0.04 2.99 2.96 2c4pB1 LYS 101 HE3 0.00 -0.02 0.03 -0.04 2.99 2.96 2c4pB1 VAL 102 H 0.08 0.62 0.04 -0.55 8.24 8.42 2c4pB1 VAL 102 HA 0.06 -0.07 0.30 -0.75 4.13 3.66 2c4pB1 VAL 102 HB 0.01 0.15 0.05 -0.04 2.12 2.29 2c4pB1 VAL 102 HG13 0.00 -0.02 -0.05 -0.04 0.97 0.86 2c4pB1 VAL 102 HG23 0.18 0.09 -0.09 -0.04 0.95 1.09 2c4pB1 LEU 103 H 0.03 0.41 -0.68 -0.55 8.37 7.58 2c4pB1 LEU 103 HA -0.01 0.02 0.48 -0.75 4.35 4.09 2c4pB1 LEU 103 HB2 0.03 0.03 -0.02 -0.04 1.64 1.64 2c4pB1 LEU 103 HB3 0.03 0.17 0.03 -0.04 1.64 1.83 2c4pB1 LEU 103 HG 0.02 -0.02 -0.04 -0.04 1.64 1.56 2c4pB1 LEU 103 HD13 -0.05 -0.01 -0.07 -0.04 0.93 0.76 2c4pB1 LEU 103 HD23 0.05 -0.01 -0.10 -0.04 0.89 0.79 2c4pB1 LEU 104 H 0.02 0.54 0.01 -0.55 8.37 8.40 2c4pB1 LEU 104 HA 0.00 0.06 0.47 -0.75 4.35 4.13 2c4pB1 LEU 104 HB2 0.02 0.14 0.20 -0.04 1.64 1.95 2c4pB1 LEU 104 HB3 0.00 -0.04 0.05 -0.04 1.64 1.61 2c4pB1 LEU 104 HG 0.01 -0.03 0.04 -0.04 1.64 1.62 2c4pB1 LEU 104 HD13 0.01 -0.02 -0.01 -0.04 0.93 0.87 2c4pB1 LEU 104 HD23 0.03 0.08 0.15 -0.04 0.89 1.11 2c4pB1 SER 105 H 0.02 0.34 -0.26 -0.55 8.46 8.02 2c4pB1 SER 105 HA 0.02 0.06 0.41 -0.75 4.49 4.22 2c4pB1 SER 105 HB2 0.03 0.21 0.09 -0.04 3.95 4.23 2c4pB1 SER 105 HB3 0.03 -0.08 -0.01 -0.04 3.93 3.84 2c4pB1 ILE 106 H 0.01 0.37 -0.23 -0.55 8.25 7.85 2c4pB1 ILE 106 HA 0.03 0.01 0.36 -0.75 4.18 3.82 2c4pB1 ILE 106 HB -0.01 0.13 0.11 -0.04 1.89 2.08 2c4pB1 ILE 106 HG12 0.04 -0.08 -0.04 -0.04 1.49 1.37 2c4pB1 ILE 106 HG13 -0.00 0.29 0.12 -0.04 1.21 1.58 2c4pB1 ILE 106 HG23 0.09 -0.01 -0.19 -0.04 0.93 0.78 2c4pB1 ILE 106 HD13 -0.13 -0.02 -0.11 -0.04 0.88 0.58 2c4pB1 CYS 107 H 0.01 0.51 -0.22 -0.55 8.50 8.25 2c4pB1 CYS 107 HA 0.02 0.04 0.35 -0.75 4.58 4.24 2c4pB1 CYS 107 HB2 0.02 0.11 0.14 -0.04 2.97 3.20 2c4pB1 CYS 107 HB3 -0.02 0.05 0.04 -0.04 2.97 3.01 2c4pB1 SER 108 H 0.01 0.36 -0.38 -0.55 8.46 7.90 2c4pB1 SER 108 HA 0.02 0.04 0.49 -0.75 4.49 4.29 2c4pB1 SER 108 HB2 0.02 0.08 0.17 -0.04 3.95 4.18 2c4pB1 SER 108 HB3 0.02 -0.05 0.03 -0.04 3.93 3.89 2c4pB1 LEU 109 H 0.02 0.65 -0.03 -0.55 8.37 8.46 2c4pB1 LEU 109 HA 0.06 0.12 0.19 -0.75 4.35 3.96 2c4pB1 LEU 109 HB2 0.04 -0.03 0.09 -0.04 1.64 1.69 2c4pB1 LEU 109 HB3 -0.01 0.10 0.11 -0.04 1.64 1.81 2c4pB1 LEU 109 HG 0.09 0.00 -0.28 -0.04 1.64 1.42 2c4pB1 LEU 109 HD13 0.10 -0.01 0.06 -0.04 0.93 1.05 2c4pB1 LEU 109 HD23 0.05 -0.02 -0.08 -0.04 0.89 0.79 2c4pB1 LEU 110 H -0.04 0.41 -0.57 -0.55 8.37 7.63 2c4pB1 LEU 110 HA -0.42 -0.06 0.27 -0.75 4.35 3.38 2c4pB1 LEU 110 HB2 0.05 0.21 0.08 -0.04 1.64 1.94 2c4pB1 LEU 110 HB3 -0.00 -0.12 -0.03 -0.04 1.64 1.44 2c4pB1 LEU 110 HG -0.10 0.50 0.02 -0.04 1.64 2.02 2c4pB1 LEU 110 HD13 -0.07 -0.02 -0.08 -0.04 0.93 0.72 2c4pB1 LEU 110 HD23 -0.61 -0.05 -0.12 -0.04 0.89 0.07 2c4pB1 CYS 111 H 0.09 0.33 -0.18 -0.55 8.50 8.19 2c4pB1 CYS 111 HA 0.14 -0.04 0.58 -0.75 4.58 4.50 2c4pB1 CYS 111 HB2 0.09 -0.01 0.13 -0.04 2.97 3.14 2c4pB1 CYS 111 HB3 0.07 0.04 0.15 -0.04 2.97 3.19 2c4pB1 ASP 112 H 0.07 0.56 -0.02 -0.55 8.40 8.46 2c4pB1 ASP 112 HA 0.09 0.22 1.06 -0.75 4.63 5.24 2c4pB1 ASP 112 HB2 0.05 -0.03 0.12 -0.04 2.71 2.81 2c4pB1 ASP 112 HB3 0.06 -0.04 0.08 -0.04 2.70 2.77 2c4pB1 PRO 113 HA 0.04 0.05 0.59 -0.51 4.44 4.61 2c4pB1 PRO 113 HB2 -0.48 -0.12 -0.04 -0.04 2.28 1.59 2c4pB1 PRO 113 HB3 -0.23 0.13 0.05 -0.04 2.02 1.93 2c4pB1 PRO 113 HG2 -1.44 -0.07 -0.07 -0.04 2.03 0.42 2c4pB1 PRO 113 HG3 -1.07 -0.00 0.03 -0.04 2.03 0.94 2c4pB1 PRO 113 HD2 -0.14 0.08 0.17 -0.04 3.68 3.76 2c4pB1 PRO 113 HD3 -0.01 0.35 -0.36 -0.04 3.65 3.58 2c4pB1 ASN 114 H -0.04 0.16 0.09 -0.55 8.53 8.19 2c4pB1 ASN 114 HA 0.06 0.27 0.95 -0.75 4.76 5.28 2c4pB1 ASN 114 HB2 0.02 -0.11 0.02 -0.04 2.88 2.76 2c4pB1 ASN 114 HB3 0.02 0.07 0.01 -0.04 2.79 2.86 2c4pB1 ASN 114 HD21 0.02 0.02 0.09 -0.04 7.03 7.12 2c4pB1 ASN 114 HD22 0.02 0.02 0.03 -0.04 7.74 7.78 2c4pB1 PRO 115 HA 0.03 0.06 0.41 -0.51 4.44 4.43 2c4pB1 PRO 115 HB2 0.08 0.04 -0.01 -0.04 2.28 2.35 2c4pB1 PRO 115 HB3 0.36 0.04 0.07 -0.04 2.02 2.45 2c4pB1 PRO 115 HG2 0.05 -0.03 0.06 -0.04 2.03 2.07 2c4pB1 PRO 115 HG3 0.06 0.09 0.03 -0.04 2.03 2.18 2c4pB1 PRO 115 HD2 0.11 0.09 0.25 -0.04 3.68 4.08 2c4pB1 PRO 115 HD3 0.42 0.33 0.02 -0.04 3.65 4.37 2c4pB1 ASP 116 H 0.03 0.10 -0.18 -0.55 8.40 7.80 2c4pB1 ASP 116 HA 0.01 0.06 0.33 -0.75 4.63 4.27 2c4pB1 ASP 116 HB2 0.01 0.01 0.04 -0.04 2.71 2.73 2c4pB1 ASP 116 HB3 0.01 -0.02 0.07 -0.04 2.70 2.72 2c4pB1 ASP 117 H 0.00 0.10 -0.50 -0.55 8.40 7.46 2c4pB1 ASP 117 HA -0.00 0.23 0.90 -0.75 4.63 5.00 2c4pB1 ASP 117 HB2 0.01 -0.04 -0.09 -0.04 2.71 2.54 2c4pB1 ASP 117 HB3 0.00 -0.04 0.11 -0.04 2.70 2.73 2c4pB1 PRO 118 HA -0.04 0.15 0.54 -0.51 4.44 4.57 2c4pB1 PRO 118 HB2 -0.03 -0.18 -0.16 -0.04 2.28 1.87 2c4pB1 PRO 118 HB3 -0.03 0.03 0.05 -0.04 2.02 2.03 2c4pB1 PRO 118 HG2 -0.01 -0.06 -0.08 -0.04 2.03 1.84 2c4pB1 PRO 118 HG3 -0.00 0.02 -0.00 -0.04 2.03 2.00 2c4pB1 PRO 118 HD2 -0.00 0.13 -0.02 -0.04 3.68 3.74 2c4pB1 PRO 118 HD3 -0.00 0.55 -0.45 -0.04 3.65 3.71 2c4pB1 LEU 119 H -0.05 0.80 0.39 -0.55 8.37 8.96 2c4pB1 LEU 119 HA -0.02 0.15 0.72 -0.75 4.35 4.44 2c4pB1 LEU 119 HB2 -0.02 0.05 -0.07 -0.04 1.64 1.56 2c4pB1 LEU 119 HB3 -0.04 0.02 -0.19 -0.04 1.64 1.39 2c4pB1 LEU 119 HG -0.03 -0.10 -0.18 -0.04 1.64 1.28 2c4pB1 LEU 119 HD13 -0.01 0.00 0.06 -0.04 0.93 0.93 2c4pB1 LEU 119 HD23 -0.01 0.01 -0.25 -0.04 0.89 0.60 2c4pB1 VAL 120 H -0.06 0.19 0.10 -0.55 8.24 7.92 2c4pB1 VAL 120 HA -0.06 0.20 0.80 -0.75 4.13 4.32 2c4pB1 VAL 120 HB -0.14 -0.05 0.21 -0.04 2.12 2.09 2c4pB1 VAL 120 HG13 -0.15 -0.07 -0.00 -0.04 0.97 0.71 2c4pB1 VAL 120 HG23 -0.11 0.04 -0.19 -0.04 0.95 0.65 2c4pB1 PRO 121 HA -0.02 0.13 0.37 -0.51 4.44 4.42 2c4pB1 PRO 121 HB2 -0.01 -0.07 0.13 -0.04 2.28 2.28 2c4pB1 PRO 121 HB3 -0.01 0.09 0.05 -0.04 2.02 2.11 2c4pB1 PRO 121 HG2 -0.01 0.07 0.04 -0.04 2.03 2.08 2c4pB1 PRO 121 HG3 -0.01 0.12 -0.00 -0.04 2.03 2.09 2c4pB1 PRO 121 HD2 -0.03 0.09 0.13 -0.04 3.68 3.83 2c4pB1 PRO 121 HD3 -0.03 0.29 -0.17 -0.04 3.65 3.70 2c4pB1 ASP 122 H -0.03 0.17 -0.04 -0.55 8.40 7.96 2c4pB1 ASP 122 HA 0.01 0.09 0.45 -0.75 4.63 4.43 2c4pB1 ASP 122 HB2 -0.01 0.02 0.10 -0.04 2.71 2.78 2c4pB1 ASP 122 HB3 -0.03 0.04 -0.01 -0.04 2.70 2.66 2c4pB1 ILE 123 H -0.10 0.15 -0.21 -0.55 8.25 7.55 2c4pB1 ILE 123 HA -0.04 0.06 0.39 -0.75 4.18 3.84 2c4pB1 ILE 123 HB -0.19 0.11 0.03 -0.04 1.89 1.80 2c4pB1 ILE 123 HG12 -0.91 0.01 -0.04 -0.04 1.49 0.51 2c4pB1 ILE 123 HG13 -0.34 -0.10 -0.00 -0.04 1.21 0.73 2c4pB1 ILE 123 HG23 -0.19 -0.00 -0.36 -0.04 0.93 0.33 2c4pB1 ILE 123 HD13 -0.66 0.01 -0.04 -0.04 0.88 0.15 2c4pB1 ALA 124 H -0.01 0.41 -0.26 -0.55 8.40 8.00 2c4pB1 ALA 124 HA 0.08 0.05 0.59 -0.75 4.34 4.32 2c4pB1 ALA 124 HB3 0.00 0.04 0.11 -0.04 1.41 1.52 2c4pB1 GLN 125 H 0.03 0.56 0.11 -0.55 8.47 8.63 2c4pB1 GLN 125 HA 0.03 0.03 0.44 -0.75 4.36 4.10 2c4pB1 GLN 125 HB2 0.02 0.03 0.08 -0.04 2.15 2.24 2c4pB1 GLN 125 HB3 0.03 -0.01 0.19 -0.04 2.02 2.19 2c4pB1 GLN 125 HG2 0.02 -0.01 -0.10 -0.04 2.40 2.26 2c4pB1 GLN 125 HG3 0.02 -0.04 0.05 -0.04 2.39 2.38 2c4pB1 GLN 125 HE21 0.00 -0.00 -0.01 -0.04 6.97 6.92 2c4pB1 GLN 125 HE22 0.01 -0.00 -0.01 -0.04 7.69 7.64 2c4pB1 ILE 126 H 0.10 0.58 -0.22 -0.55 8.25 8.16 2c4pB1 ILE 126 HA 0.07 0.01 0.49 -0.75 4.18 4.00 2c4pB1 ILE 126 HB 0.10 -0.01 0.07 -0.04 1.89 2.01 2c4pB1 ILE 126 HG12 0.16 0.16 -0.11 -0.04 1.49 1.66 2c4pB1 ILE 126 HG13 0.07 -0.06 0.05 -0.04 1.21 1.23 2c4pB1 ILE 126 HG23 0.31 0.02 0.07 -0.04 0.93 1.29 2c4pB1 ILE 126 HD13 0.08 -0.03 -0.13 -0.04 0.88 0.76 2c4pB1 TYR 127 H 0.31 0.36 -0.20 -0.55 8.29 8.20 2c4pB1 TYR 127 HA -0.01 -0.03 0.33 -0.75 4.56 4.10 2c4pB1 TYR 127 HB2 -0.10 0.07 0.20 -0.04 3.06 3.19 2c4pB1 TYR 127 HB3 -0.06 0.04 0.24 -0.04 2.98 3.15 2c4pB1 TYR 127 HD2 -0.52 -0.07 0.02 -0.04 7.15 6.53 2c4pB1 TYR 127 HE2 -0.22 0.04 0.01 -0.04 6.85 6.64 2c4pB1 LYS 128 H 0.06 0.55 -0.15 -0.55 8.42 8.33 2c4pB1 LYS 128 HA -0.29 0.01 0.34 -0.75 4.32 3.63 2c4pB1 LYS 128 HB2 -0.00 -0.00 0.09 -0.04 1.87 1.92 2c4pB1 LYS 128 HB3 -0.01 0.01 0.13 -0.04 1.79 1.88 2c4pB1 LYS 128 HG2 -0.06 0.02 -0.22 -0.04 1.46 1.16 2c4pB1 LYS 128 HG3 -0.07 -0.04 -0.01 -0.04 1.46 1.30 2c4pB1 LYS 128 HD2 -0.01 0.00 -0.03 -0.04 1.69 1.61 2c4pB1 LYS 128 HD3 -0.02 -0.04 -0.04 -0.04 1.68 1.54 2c4pB1 LYS 128 HE2 0.01 0.08 -0.10 -0.04 2.99 2.94 2c4pB1 LYS 128 HE3 0.00 -0.00 -0.10 -0.04 2.99 2.85 2c4pB1 SER 129 H -0.02 0.44 -0.06 -0.55 8.46 8.28 2c4pB1 SER 129 HA -0.04 -0.01 0.43 -0.75 4.49 4.12 2c4pB1 SER 129 HB2 -0.01 -0.09 0.07 -0.04 3.95 3.87 2c4pB1 SER 129 HB3 -0.01 -0.03 0.16 -0.04 3.93 4.01 2c4pB1 ASP 130 H -0.00 0.88 -0.09 -0.55 8.40 8.64 2c4pB1 ASP 130 HA -0.03 0.08 0.87 -0.75 4.63 4.80 2c4pB1 ASP 130 HB2 0.03 0.01 0.11 -0.04 2.71 2.82 2c4pB1 ASP 130 HB3 0.02 -0.23 -0.01 -0.04 2.70 2.44 2c4pB1 LYS 131 H -0.05 0.16 0.18 -0.55 8.42 8.16 2c4pB1 LYS 131 HA 0.06 0.19 0.84 -0.75 4.32 4.66 2c4pB1 LYS 131 HB2 -0.04 -0.02 0.14 -0.04 1.87 1.91 2c4pB1 LYS 131 HB3 -0.21 0.23 0.15 -0.04 1.79 1.93 2c4pB1 LYS 131 HG2 -0.07 0.05 0.13 -0.04 1.46 1.53 2c4pB1 LYS 131 HG3 -0.02 -0.09 -0.00 -0.04 1.46 1.31 2c4pB1 LYS 131 HD2 -0.04 -0.01 0.02 -0.04 1.69 1.62 2c4pB1 LYS 131 HD3 -0.02 -0.02 -0.02 -0.04 1.68 1.58 2c4pB1 LYS 131 HE2 -0.14 0.04 0.05 -0.04 2.99 2.90 2c4pB1 LYS 131 HE3 -0.06 0.00 0.04 -0.04 2.99 2.93 2c4pB1 GLU 132 H 0.00 0.15 0.09 -0.55 8.60 8.29 2c4pB1 GLU 132 HA 0.02 0.10 0.38 -0.75 4.29 4.04 2c4pB1 LYS 133 H 0.04 0.07 -0.70 -0.55 8.42 7.28 2c4pB1 LYS 133 HA 0.01 0.15 0.60 -0.75 4.32 4.32 2c4pB1 LYS 133 HB2 0.04 0.12 -0.08 -0.04 1.87 1.90 2c4pB1 LYS 133 HB3 0.01 0.01 -0.00 -0.04 1.79 1.76 2c4pB1 LYS 133 HG2 0.02 -0.18 -0.12 -0.04 1.46 1.14 2c4pB1 LYS 133 HG3 0.02 0.07 -0.04 -0.04 1.46 1.48 2c4pB1 LYS 133 HD2 0.01 0.02 -0.05 -0.04 1.69 1.62 2c4pB1 LYS 133 HD3 0.01 0.02 -0.05 -0.04 1.68 1.62 2c4pB1 LYS 133 HE2 0.01 0.06 -0.21 -0.04 2.99 2.81 2c4pB1 LYS 133 HE3 0.01 -0.10 -0.25 -0.04 2.99 2.60 2c4pB1 TYR 134 H 0.16 0.19 -0.13 -0.55 8.29 7.96 2c4pB1 TYR 134 HA -0.09 0.03 0.40 -0.75 4.56 4.15 2c4pB1 TYR 134 HB2 0.12 0.12 0.11 -0.04 3.06 3.37 2c4pB1 TYR 134 HB3 0.08 0.08 0.34 -0.04 2.98 3.43 2c4pB1 TYR 134 HD2 0.11 -0.01 -0.11 -0.04 7.15 7.10 2c4pB1 TYR 134 HE2 -0.08 -0.02 0.01 -0.04 6.85 6.73 2c4pB1 ASN 135 H 0.20 0.60 0.06 -0.55 8.53 8.85 2c4pB1 ASN 135 HA -0.02 0.04 0.57 -0.75 4.76 4.60 2c4pB1 ASN 135 HB2 0.01 -0.08 0.18 -0.04 2.88 2.95 2c4pB1 ASN 135 HB3 0.12 0.07 0.15 -0.04 2.79 3.09 2c4pB1 ASN 135 HD21 0.01 0.01 -0.10 -0.04 7.03 6.91 2c4pB1 ASN 135 HD22 0.00 -0.04 -0.07 -0.04 7.74 7.59 2c4pB1 ARG 136 H -0.03 0.22 -0.89 -0.55 8.46 7.20 2c4pB1 ARG 136 HA -0.01 0.09 0.60 -0.75 4.34 4.27 2c4pB1 HIS 137 H -0.21 0.34 -0.17 -0.55 8.41 7.83 2c4pB1 HIS 137 HA -0.05 0.14 0.90 -0.75 4.63 4.87 2c4pB1 HIS 137 HB2 -0.20 0.05 -0.00 -0.04 3.26 3.07 2c4pB1 HIS 137 HB3 -0.82 0.08 0.06 -0.04 3.20 2.48 2c4pB1 HIS 137 HD2 0.05 -0.00 -0.08 -0.04 6.97 6.90 2c4pB1 HIS 137 HE1 0.25 0.01 -0.02 -0.04 7.75 7.95 2c4pB1 ALA 138 H -0.45 0.33 0.14 -0.55 8.40 7.87 2c4pB1 ALA 138 HA -0.34 0.03 0.51 -0.75 4.34 3.79 2c4pB1 ALA 138 HB3 -0.41 0.04 0.12 -0.04 1.41 1.12 2c4pB1 ARG 139 H -0.10 0.20 -0.33 -0.55 8.46 7.68 2c4pB1 ARG 139 HA 0.07 0.31 0.54 -0.75 4.34 4.50 2c4pB1 ARG 139 HB2 -0.00 -0.01 0.03 -0.04 1.90 1.88 2c4pB1 ARG 139 HB3 0.03 -0.01 0.03 -0.04 1.80 1.80 2c4pB1 ARG 139 HG2 -0.00 0.27 0.27 -0.04 1.67 2.16 2c4pB1 ARG 139 HG3 -0.05 0.19 0.25 -0.04 1.67 2.02 2c4pB1 ARG 139 HD2 0.01 -0.04 0.04 -0.04 3.22 3.19 2c4pB1 ARG 139 HD3 -0.00 -0.07 0.04 -0.04 3.22 3.14 2c4pB1 GLU 140 H -0.01 0.15 -0.33 -0.55 8.60 7.87 2c4pB1 GLU 140 HA 0.02 0.06 0.37 -0.75 4.29 3.99 2c4pB1 GLU 140 HB2 -0.04 0.08 0.10 -0.04 2.09 2.19 2c4pB1 GLU 140 HB3 0.00 -0.01 0.07 -0.04 1.99 2.00 2c4pB1 GLU 140 HG2 0.03 -0.03 0.03 -0.04 2.34 2.33 2c4pB1 GLU 140 HG3 0.03 0.10 0.10 -0.04 2.34 2.53 2c4pB1 TRP 141 H 0.26 0.25 -0.67 -0.55 7.97 7.27 2c4pB1 TRP 141 HA 0.02 0.08 0.52 -0.75 4.62 4.49 2c4pB1 TRP 141 HB2 0.07 0.12 0.10 -0.04 3.23 3.48 2c4pB1 TRP 141 HB3 0.24 -0.01 -0.13 -0.04 3.23 3.30 2c4pB1 TRP 141 HD1 -0.74 0.09 -0.06 -0.04 7.22 6.47 2c4pB1 TRP 141 HE1 0.38 -0.04 -0.06 -0.04 10.20 10.45 2c4pB1 TRP 141 HE3 0.19 0.01 -0.34 -0.04 7.59 7.42 2c4pB1 TRP 141 HZ2 0.22 -0.03 -0.05 -0.04 7.44 7.53 2c4pB1 TRP 141 HZ3 -0.04 -0.00 -0.14 -0.04 7.13 6.91 2c4pB1 TRP 141 HH2 0.03 -0.03 -0.05 -0.04 7.19 7.10 2c4pB1 THR 142 H 0.28 0.30 -0.23 -0.55 8.28 8.08 2c4pB1 THR 142 HA 0.43 0.05 0.40 -0.75 4.39 4.52 2c4pB1 THR 142 HB 0.18 0.17 0.20 -0.04 4.32 4.83 2c4pB1 THR 142 HG23 0.27 0.00 -0.22 -0.04 1.22 1.23 2c4pB1 GLN 143 H 0.08 0.49 -0.18 -0.55 8.47 8.31 2c4pB1 GLN 143 HA 0.01 0.11 0.54 -0.75 4.36 4.26 2c4pB1 GLN 143 HB2 -0.01 -0.05 0.09 -0.04 2.15 2.13 2c4pB1 GLN 143 HB3 0.02 0.03 0.02 -0.04 2.02 2.05 2c4pB1 GLN 143 HG2 0.02 0.16 0.10 -0.04 2.40 2.64 2c4pB1 GLN 143 HG3 -0.03 0.06 -0.12 -0.04 2.39 2.26 2c4pB1 GLN 143 HE21 -0.00 -0.04 -0.02 -0.04 6.97 6.86 2c4pB1 GLN 143 HE22 -0.02 0.02 -0.02 -0.04 7.69 7.63 2c4pB1 LYS 144 H -0.03 0.15 -0.68 -0.55 8.42 7.30 2c4pB1 LYS 144 HA -0.23 0.15 0.88 -0.75 4.32 4.36 2c4pB1 LYS 144 HB2 -0.28 0.06 0.07 -0.04 1.87 1.69 2c4pB1 LYS 144 HB3 -0.50 0.02 0.14 -0.04 1.79 1.40 2c4pB1 LYS 144 HG2 -1.33 -0.00 0.02 -0.04 1.46 0.10 2c4pB1 LYS 144 HG3 -0.46 -0.04 0.12 -0.04 1.46 1.05 2c4pB1 LYS 144 HD2 -0.33 -0.00 0.01 -0.04 1.69 1.33 2c4pB1 LYS 144 HD3 -0.66 -0.01 -0.02 -0.04 1.68 0.94 2c4pB1 LYS 144 HE2 -0.43 -0.00 0.01 -0.04 2.99 2.52 2c4pB1 LYS 144 HE3 -0.28 -0.01 0.02 -0.04 2.99 2.68 2c4pB1 TYR 145 H 0.06 0.21 -0.08 -0.55 8.29 7.94 2c4pB1 TYR 145 HA 0.00 0.14 0.82 -0.75 4.56 4.77 2c4pB1 TYR 145 HB2 0.17 0.19 0.03 -0.04 3.06 3.41 2c4pB1 TYR 145 HB3 0.12 -0.10 0.19 -0.04 2.98 3.15 2c4pB1 TYR 145 HD2 -0.14 0.00 0.03 -0.04 7.15 7.01 2c4pB1 TYR 145 HE2 -0.66 -0.05 -0.01 -0.04 6.85 6.09 2c4pB1 ALA 146 H 0.06 0.19 0.06 -0.55 8.40 8.17 2c4pB1 ALA 146 HA -0.06 0.29 0.98 -0.75 4.34 4.80 2c4pB1 ALA 146 HB3 -0.47 -0.03 0.11 -0.04 1.41 0.98 2c4pB1 MET 147 H -0.01 -0.02 -0.14 -0.55 8.47 7.76 2c4pB1 MET 147 HA -0.03 0.24 0.52 -0.75 4.52 4.49 2c4pB1 MET 147 HB2 -0.02 0.01 0.02 -0.04 2.15 2.12 2c4pB1 MET 147 HB3 -0.02 -0.03 0.07 -0.04 2.03 2.02 2c4pB1 MET 147 HG2 -0.02 -0.14 0.09 -0.04 2.63 2.53 2c4pB1 MET 147 HG3 -0.03 0.12 0.13 -0.04 2.56 2.74 2c4pB1 MET 147 HE3 0.00 0.04 -0.34 -0.04 2.10 1.76