============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. TYR 3 0.840 -33.501 -0.545 12.082 -99.200 -91.000 HIS 4 0.900 -36.554 7.588 13.850 -99.200 -91.000 TYR 12 0.840 -39.521 12.761 20.152 -99.200 -91.000 TYR 16 0.840 -33.377 1.061 27.962 -99.200 -91.000 PHE 25 1.000 -41.513 -8.247 15.792 -99.200 -91.000 HIS 29 0.900 -28.778 -7.220 20.544 -99.200 -91.000 TYR 33 0.840 -21.796 9.016 21.210 -99.200 -91.000 PHE 44 1.000 -29.481 6.872 10.992 -99.200 -91.000 HIS 45 0.900 -29.900 15.354 9.376 -99.200 -91.000 TRP 51 1.040 -36.060 5.317 25.144 -99.200 -91.000 TRP6 51 1.020 -35.119 5.921 27.245 -99.200 -91.000 TYR 59 0.840 -31.406 14.933 17.810 -99.200 -91.000 PHE 68 1.000 -22.928 23.016 16.784 -99.200 -91.000 TYR 76 0.840 -32.197 15.537 23.806 -99.200 -91.000 TRP 86 1.040 -36.817 10.085 25.237 -99.200 -91.000 TRP6 86 1.020 -36.779 12.374 24.680 -99.200 -91.000 TYR 89 0.840 -31.818 7.258 16.459 -99.200 -91.000 TYR 91 0.840 -24.905 -2.893 14.497 -99.200 -91.000 HIS 94 0.900 -27.196 -10.342 11.206 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2pf5B1 GLY 1 HA2 0.15 -0.10 0.07 -0.51 4.01 3.61 2pf5B1 GLY 1 HA3 0.04 -0.08 0.18 -0.51 4.01 3.64 2pf5B1 VAL 2 H -0.05 0.13 0.12 -0.55 8.24 7.89 2pf5B1 VAL 2 HA 0.06 0.34 0.92 -0.75 4.13 4.70 2pf5B1 VAL 2 HB -0.27 -0.04 0.08 -0.04 2.12 1.85 2pf5B1 VAL 2 HG13 -0.07 -0.02 -0.18 -0.04 0.97 0.66 2pf5B1 VAL 2 HG23 0.05 -0.01 -0.22 -0.04 0.95 0.72 2pf5B1 TYR 3 H -0.21 0.59 0.36 -0.55 8.29 8.48 2pf5B1 TYR 3 HA -0.08 0.12 0.73 -0.75 4.56 4.58 2pf5B1 TYR 3 HB2 0.10 -0.00 0.08 -0.04 3.06 3.20 2pf5B1 TYR 3 HB3 -0.01 0.12 -0.23 -0.04 2.98 2.82 2pf5B1 TYR 3 HD2 0.01 0.14 -0.37 -0.04 7.15 6.89 2pf5B1 TYR 3 HE2 -0.00 0.02 -0.19 -0.04 6.85 6.64 2pf5B1 HIS 4 H 0.59 0.18 0.18 -0.55 8.41 8.82 2pf5B1 HIS 4 HA -0.23 0.23 0.93 -0.75 4.63 4.82 2pf5B1 HIS 4 HB2 0.20 -0.00 0.06 -0.04 3.26 3.48 2pf5B1 HIS 4 HB3 0.22 -0.00 0.14 -0.04 3.20 3.51 2pf5B1 HIS 4 HD2 -0.62 0.04 -0.05 -0.04 6.97 6.30 2pf5B1 HIS 4 HE1 -0.03 -0.02 -0.14 -0.04 7.75 7.51 2pf5B1 ARG 5 H -0.46 0.71 0.39 -0.55 8.46 8.56 2pf5B1 ARG 5 HA -0.13 0.19 0.88 -0.75 4.34 4.53 2pf5B1 ARG 5 HB2 -0.09 -0.05 -0.00 -0.04 1.90 1.72 2pf5B1 ARG 5 HB3 -0.04 -0.00 -0.16 -0.04 1.80 1.55 2pf5B1 ARG 5 HG2 0.34 0.06 -0.36 -0.04 1.67 1.67 2pf5B1 ARG 5 HG3 0.19 -0.02 -0.19 -0.04 1.67 1.60 2pf5B1 ARG 5 HD2 0.06 -0.03 -0.07 -0.04 3.22 3.14 2pf5B1 ARG 5 HD3 0.05 0.01 0.08 -0.04 3.22 3.32 2pf5B1 GLU 6 H -0.14 0.24 0.10 -0.55 8.60 8.25 2pf5B1 GLU 6 HA -0.07 0.07 0.94 -0.75 4.29 4.48 2pf5B1 GLU 6 HB2 0.00 0.09 -0.02 -0.04 2.09 2.12 2pf5B1 GLU 6 HB3 -0.03 -0.05 -0.02 -0.04 1.99 1.85 2pf5B1 GLU 6 HG2 -0.01 -0.04 -0.01 -0.04 2.34 2.24 2pf5B1 GLU 6 HG3 -0.01 0.22 -0.17 -0.04 2.34 2.33 2pf5B1 ALA 7 H 0.03 0.06 0.09 -0.55 8.40 8.03 2pf5B1 ALA 7 HA -0.01 0.06 0.48 -0.75 4.34 4.12 2pf5B1 ALA 7 HB3 0.02 0.03 0.02 -0.04 1.41 1.43 2pf5B1 ARG 8 H -0.03 0.12 0.15 -0.55 8.46 8.15 2pf5B1 ARG 8 HA -0.02 0.17 0.53 -0.75 4.34 4.27 2pf5B1 ARG 8 HB2 -0.02 0.03 -0.02 -0.04 1.90 1.85 2pf5B1 ARG 8 HB3 -0.02 0.05 0.11 -0.04 1.80 1.90 2pf5B1 ARG 8 HG2 -0.05 0.04 0.09 -0.04 1.67 1.71 2pf5B1 ARG 8 HG3 -0.04 -0.10 0.13 -0.04 1.67 1.62 2pf5B1 ARG 8 HD2 -0.03 0.03 0.01 -0.04 3.22 3.18 2pf5B1 ARG 8 HD3 -0.06 0.02 0.02 -0.04 3.22 3.16 2pf5B1 SER 9 H -0.01 -0.00 -0.21 -0.55 8.46 7.69 2pf5B1 SER 9 HA -0.01 0.11 0.40 -0.75 4.49 4.24 2pf5B1 SER 9 HB2 -0.00 0.04 0.02 -0.04 3.95 3.97 2pf5B1 SER 9 HB3 -0.01 -0.02 0.05 -0.04 3.93 3.91 2pf5B1 GLY 10 H 0.00 0.20 -0.56 -0.55 8.43 7.52 2pf5B1 GLY 10 HA2 -0.01 0.06 0.09 -0.51 4.01 3.64 2pf5B1 GLY 10 HA3 -0.01 0.19 0.83 -0.51 4.01 4.51 2pf5B1 LYS 11 H -0.04 0.16 0.09 -0.55 8.42 8.08 2pf5B1 LYS 11 HA -0.03 -0.04 0.30 -0.75 4.32 3.79 2pf5B1 LYS 11 HB2 -0.13 0.01 0.10 -0.04 1.87 1.82 2pf5B1 LYS 11 HB3 -0.19 0.05 0.06 -0.04 1.79 1.68 2pf5B1 LYS 11 HG2 -0.99 0.00 -0.08 -0.04 1.46 0.35 2pf5B1 LYS 11 HG3 -0.30 -0.03 0.03 -0.04 1.46 1.12 2pf5B1 LYS 11 HD2 -0.24 0.01 0.01 -0.04 1.69 1.43 2pf5B1 LYS 11 HD3 -0.51 0.02 -0.02 -0.04 1.68 1.13 2pf5B1 LYS 11 HE2 -0.63 -0.07 0.05 -0.04 2.99 2.30 2pf5B1 LYS 11 HE3 -0.24 -0.00 0.01 -0.04 2.99 2.72 2pf5B1 TYR 12 H 0.20 0.06 0.06 -0.55 8.29 8.06 2pf5B1 TYR 12 HA 0.09 -0.15 0.02 -0.75 4.56 3.77 2pf5B1 TYR 12 HB2 -0.04 0.15 -0.10 -0.04 3.06 3.04 2pf5B1 TYR 12 HB3 -0.17 0.19 0.19 -0.04 2.98 3.15 2pf5B1 TYR 12 HD2 0.09 -0.04 0.03 -0.04 7.15 7.19 2pf5B1 TYR 12 HE2 0.15 0.08 0.06 -0.04 6.85 7.10 2pf5B1 LYS 13 H 0.16 0.08 -0.02 -0.55 8.42 8.08 2pf5B1 LYS 13 HA 0.06 0.22 0.76 -0.75 4.32 4.60 2pf5B1 LYS 13 HB2 0.05 0.10 -0.20 -0.04 1.87 1.77 2pf5B1 LYS 13 HB3 0.03 -0.09 0.04 -0.04 1.79 1.73 2pf5B1 LYS 13 HG2 0.02 -0.02 -0.09 -0.04 1.46 1.34 2pf5B1 LYS 13 HG3 0.04 0.26 -0.69 -0.04 1.46 1.04 2pf5B1 LYS 13 HD2 0.01 -0.06 -0.68 -0.04 1.69 0.92 2pf5B1 LYS 13 HD3 0.01 -0.09 -0.22 -0.04 1.68 1.34 2pf5B1 LYS 13 HE2 0.01 -0.02 -0.12 -0.04 2.99 2.82 2pf5B1 LYS 13 HE3 0.00 0.06 -0.20 -0.04 2.99 2.81 2pf5B1 LEU 14 H 0.21 0.49 0.19 -0.55 8.37 8.71 2pf5B1 LEU 14 HA 0.11 0.19 1.16 -0.75 4.35 5.05 2pf5B1 LEU 14 HB2 0.31 0.16 0.10 -0.04 1.64 2.17 2pf5B1 LEU 14 HB3 0.15 -0.01 -0.07 -0.04 1.64 1.66 2pf5B1 LEU 14 HG 0.09 -0.18 -0.11 -0.04 1.64 1.40 2pf5B1 LEU 14 HD13 0.08 0.00 -0.20 -0.04 0.93 0.77 2pf5B1 LEU 14 HD23 0.02 0.02 -0.14 -0.04 0.89 0.75 2pf5B1 THR 15 H 0.08 0.10 0.14 -0.55 8.28 8.05 2pf5B1 THR 15 HA 0.34 0.55 0.61 -0.75 4.39 5.13 2pf5B1 THR 15 HB 0.01 0.16 0.31 -0.04 4.32 4.75 2pf5B1 THR 15 HG23 0.06 0.07 0.03 -0.04 1.22 1.34 2pf5B1 TYR 16 H -0.42 0.65 0.31 -0.55 8.29 8.27 2pf5B1 TYR 16 HA -1.88 0.08 0.55 -0.75 4.56 2.56 2pf5B1 TYR 16 HB2 -2.65 0.07 0.22 -0.04 3.06 0.66 2pf5B1 TYR 16 HB3 -0.74 0.02 0.27 -0.04 2.98 2.49 2pf5B1 TYR 16 HD2 -0.42 0.01 0.02 -0.04 7.15 6.72 2pf5B1 TYR 16 HE2 -0.01 0.09 0.01 -0.04 6.85 6.90 2pf5B1 ALA 17 H -0.22 0.19 -0.02 -0.55 8.40 7.80 2pf5B1 ALA 17 HA -0.35 0.08 0.41 -0.75 4.34 3.73 2pf5B1 ALA 17 HB3 -0.09 0.03 0.06 -0.04 1.41 1.36 2pf5B1 GLU 18 H -0.14 0.05 -0.33 -0.55 8.60 7.63 2pf5B1 GLU 18 HA -0.08 0.09 0.44 -0.75 4.29 3.99 2pf5B1 GLU 18 HB2 -0.02 -0.03 0.14 -0.04 2.09 2.13 2pf5B1 GLU 18 HB3 -0.02 0.05 -0.00 -0.04 1.99 1.97 2pf5B1 GLU 18 HG2 -0.03 0.06 0.03 -0.04 2.34 2.36 2pf5B1 GLU 18 HG3 -0.04 -0.06 0.03 -0.04 2.34 2.23 2pf5B1 ALA 19 H -0.15 0.67 -0.16 -0.55 8.40 8.21 2pf5B1 ALA 19 HA 0.01 0.00 0.40 -0.75 4.34 4.00 2pf5B1 ALA 19 HB3 0.08 0.03 0.07 -0.04 1.41 1.55 2pf5B1 LYS 20 H -0.36 0.60 -0.16 -0.55 8.42 7.94 2pf5B1 LYS 20 HA -0.12 -0.06 0.40 -0.75 4.32 3.79 2pf5B1 LYS 20 HB2 -0.60 -0.01 0.10 -0.04 1.87 1.32 2pf5B1 LYS 20 HB3 -0.35 0.12 0.17 -0.04 1.79 1.69 2pf5B1 LYS 20 HG2 -0.11 0.05 -0.16 -0.04 1.46 1.20 2pf5B1 LYS 20 HG3 -0.08 -0.08 0.03 -0.04 1.46 1.30 2pf5B1 LYS 20 HD2 -0.17 -0.06 0.01 -0.04 1.69 1.43 2pf5B1 LYS 20 HD3 -0.21 0.00 -0.00 -0.04 1.68 1.43 2pf5B1 LYS 20 HE2 -0.02 0.04 -0.02 -0.04 2.99 2.95 2pf5B1 LYS 20 HE3 0.03 -0.02 0.01 -0.04 2.99 2.97 2pf5B1 ALA 21 H -0.12 0.51 -0.09 -0.55 8.40 8.15 2pf5B1 ALA 21 HA -0.02 0.02 0.50 -0.75 4.34 4.09 2pf5B1 ALA 21 HB3 -0.03 0.02 0.10 -0.04 1.41 1.45 2pf5B1 VAL 22 H -0.03 0.54 -0.24 -0.55 8.24 7.96 2pf5B1 VAL 22 HA -0.00 0.02 0.40 -0.75 4.13 3.79 2pf5B1 VAL 22 HB -0.00 0.12 0.12 -0.04 2.12 2.32 2pf5B1 VAL 22 HG13 0.02 -0.01 -0.23 -0.04 0.97 0.71 2pf5B1 VAL 22 HG23 -0.04 0.04 -0.04 -0.04 0.95 0.86 2pf5B1 CYS 23 H -0.00 0.52 -0.15 -0.55 8.50 8.33 2pf5B1 CYS 23 HA 0.05 0.04 0.23 -0.75 4.58 4.14 2pf5B1 CYS 23 HB2 -0.00 0.04 -0.12 -0.04 2.97 2.85 2pf5B1 CYS 23 HB3 -0.01 -0.04 -0.41 -0.04 2.97 2.47 2pf5B1 GLU 24 H -0.01 0.44 -0.27 -0.55 8.60 8.22 2pf5B1 GLU 24 HA -0.13 0.29 0.48 -0.75 4.29 4.18 2pf5B1 GLU 24 HB2 -0.00 0.01 0.14 -0.04 2.09 2.20 2pf5B1 GLU 24 HB3 -0.03 -0.04 -0.00 -0.04 1.99 1.87 2pf5B1 GLU 24 HG2 -0.10 0.03 0.07 -0.04 2.34 2.30 2pf5B1 GLU 24 HG3 -0.05 -0.02 0.08 -0.04 2.34 2.30 2pf5B1 PHE 25 H 0.16 0.63 -0.11 -0.55 8.34 8.47 2pf5B1 PHE 25 HA -0.02 -0.02 0.42 -0.75 4.62 4.25 2pf5B1 PHE 25 HB2 -0.02 -0.00 0.13 -0.04 3.15 3.22 2pf5B1 PHE 25 HB3 -0.01 0.13 0.18 -0.04 3.06 3.32 2pf5B1 PHE 25 HD2 -0.01 0.02 -0.13 -0.04 7.28 7.11 2pf5B1 PHE 25 HE2 -0.01 -0.02 -0.03 -0.04 7.38 7.27 2pf5B1 PHE 25 HZ -0.01 -0.03 -0.02 -0.04 7.32 7.23 2pf5B1 GLU 26 H 0.19 0.41 -0.32 -0.55 8.60 8.33 2pf5B1 GLU 26 HA 0.06 0.07 0.46 -0.75 4.29 4.12 2pf5B1 GLU 26 HB2 0.21 0.03 0.02 -0.04 2.09 2.32 2pf5B1 GLU 26 HB3 0.17 -0.02 0.08 -0.04 1.99 2.18 2pf5B1 GLU 26 HG2 0.22 -0.01 -0.04 -0.04 2.34 2.46 2pf5B1 GLU 26 HG3 0.35 -0.00 -0.06 -0.04 2.34 2.59 2pf5B1 GLY 27 H -0.04 0.40 -0.63 -0.55 8.43 7.62 2pf5B1 GLY 27 HA2 -0.07 0.01 0.27 -0.51 4.01 3.71 2pf5B1 GLY 27 HA3 -0.03 0.05 0.54 -0.51 4.01 4.06 2pf5B1 GLY 28 H -0.06 0.53 -0.05 -0.55 8.43 8.30 2pf5B1 GLY 28 HA2 -0.14 0.11 0.85 -0.51 4.01 4.32 2pf5B1 GLY 28 HA3 -0.06 0.08 0.30 -0.51 4.01 3.82 2pf5B1 HIS 29 H 0.06 0.56 0.25 -0.55 8.41 8.74 2pf5B1 HIS 29 HA 0.03 0.10 0.65 -0.75 4.63 4.66 2pf5B1 HIS 29 HB2 0.11 0.01 -0.03 -0.04 3.26 3.31 2pf5B1 HIS 29 HB3 0.06 -0.07 0.08 -0.04 3.20 3.23 2pf5B1 HIS 29 HD2 0.06 0.03 -0.11 -0.04 6.97 6.90 2pf5B1 HIS 29 HE1 0.03 -0.03 -0.03 -0.04 7.75 7.67 2pf5B1 LEU 30 H 0.13 0.10 0.11 -0.55 8.37 8.16 2pf5B1 LEU 30 HA 0.10 0.23 0.65 -0.75 4.35 4.57 2pf5B1 LEU 30 HB2 0.15 -0.11 -0.04 -0.04 1.64 1.60 2pf5B1 LEU 30 HB3 0.19 -0.03 -0.21 -0.04 1.64 1.56 2pf5B1 LEU 30 HG 0.02 -0.01 -0.06 -0.04 1.64 1.55 2pf5B1 LEU 30 HD13 -0.02 0.02 -0.12 -0.04 0.93 0.77 2pf5B1 LEU 30 HD23 0.14 0.03 -0.27 -0.04 0.89 0.75 2pf5B1 ALA 31 H 0.14 0.83 0.32 -0.55 8.40 9.14 2pf5B1 ALA 31 HA 0.12 0.05 0.42 -0.75 4.34 4.17 2pf5B1 ALA 31 HB3 0.09 0.01 -0.20 -0.04 1.41 1.27 2pf5B1 THR 32 H -0.01 0.16 0.17 -0.55 8.28 8.06 2pf5B1 THR 32 HA 0.07 0.13 0.75 -0.75 4.39 4.58 2pf5B1 THR 32 HB 0.03 -0.01 0.16 -0.04 4.32 4.46 2pf5B1 THR 32 HG23 0.00 0.06 0.08 -0.04 1.22 1.32 2pf5B1 TYR 33 H 0.14 0.23 0.11 -0.55 8.29 8.22 2pf5B1 TYR 33 HA -0.05 0.12 0.46 -0.75 4.56 4.33 2pf5B1 TYR 33 HB2 -0.04 0.07 0.07 -0.04 3.06 3.12 2pf5B1 TYR 33 HB3 -0.04 -0.00 0.05 -0.04 2.98 2.95 2pf5B1 TYR 33 HD2 -0.07 0.01 -0.22 -0.04 7.15 6.83 2pf5B1 TYR 33 HE2 -0.09 0.03 -0.12 -0.04 6.85 6.63 2pf5B1 LYS 34 H 0.08 0.11 -0.16 -0.55 8.42 7.90 2pf5B1 LYS 34 HA 0.01 0.11 0.36 -0.75 4.32 4.05 2pf5B1 LYS 34 HB2 -0.01 -0.05 0.05 -0.04 1.87 1.83 2pf5B1 LYS 34 HB3 -0.03 0.10 -0.05 -0.04 1.79 1.77 2pf5B1 LYS 34 HG2 0.06 0.06 -0.00 -0.04 1.46 1.54 2pf5B1 LYS 34 HG3 0.10 -0.06 -0.00 -0.04 1.46 1.45 2pf5B1 LYS 34 HD2 0.00 -0.01 -0.00 -0.04 1.69 1.64 2pf5B1 LYS 34 HD3 -0.00 0.05 -0.02 -0.04 1.68 1.68 2pf5B1 LYS 34 HE2 0.01 0.03 -0.01 -0.04 2.99 2.98 2pf5B1 LYS 34 HE3 0.02 -0.03 -0.01 -0.04 2.99 2.92 2pf5B1 GLN 35 H -0.10 0.00 -0.31 -0.55 8.47 7.51 2pf5B1 GLN 35 HA -0.19 0.12 0.49 -0.75 4.36 4.03 2pf5B1 GLN 35 HB2 -0.18 -0.03 0.09 -0.04 2.15 1.98 2pf5B1 GLN 35 HB3 -0.34 0.09 -0.06 -0.04 2.02 1.67 2pf5B1 GLN 35 HG2 -0.65 0.11 -0.01 -0.04 2.40 1.81 2pf5B1 GLN 35 HG3 -0.27 -0.09 -0.01 -0.04 2.39 1.98 2pf5B1 GLN 35 HE21 -0.14 0.07 -0.00 -0.04 6.97 6.85 2pf5B1 GLN 35 HE22 -0.36 0.04 -0.01 -0.04 7.69 7.31 2pf5B1 LEU 36 H -0.13 0.61 -0.17 -0.55 8.37 8.13 2pf5B1 LEU 36 HA -0.07 0.07 0.42 -0.75 4.35 4.02 2pf5B1 LEU 36 HB2 -0.15 0.07 -0.03 -0.04 1.64 1.49 2pf5B1 LEU 36 HB3 -0.35 0.04 0.02 -0.04 1.64 1.30 2pf5B1 LEU 36 HG -0.24 -0.02 -0.21 -0.04 1.64 1.12 2pf5B1 LEU 36 HD13 -0.16 0.01 -0.06 -0.04 0.93 0.68 2pf5B1 LEU 36 HD23 -0.39 -0.01 -0.21 -0.04 0.89 0.23 2pf5B1 GLU 37 H -0.32 0.60 -0.19 -0.55 8.60 8.14 2pf5B1 GLU 37 HA -0.21 0.00 0.40 -0.75 4.29 3.72 2pf5B1 GLU 37 HB2 -0.37 -0.06 0.04 -0.04 2.09 1.66 2pf5B1 GLU 37 HB3 -0.18 0.00 0.13 -0.04 1.99 1.90 2pf5B1 GLU 37 HG2 -0.03 0.00 -0.04 -0.04 2.34 2.23 2pf5B1 GLU 37 HG3 -0.06 0.04 -0.28 -0.04 2.34 2.00 2pf5B1 ALA 38 H -0.11 0.53 -0.19 -0.55 8.40 8.09 2pf5B1 ALA 38 HA -0.04 0.04 0.42 -0.75 4.34 4.00 2pf5B1 ALA 38 HB3 -0.07 0.03 0.10 -0.04 1.41 1.43 2pf5B1 ALA 39 H -0.05 0.52 -0.15 -0.55 8.40 8.16 2pf5B1 ALA 39 HA -0.01 0.07 0.40 -0.75 4.34 4.06 2pf5B1 ALA 39 HB3 -0.09 0.02 0.08 -0.04 1.41 1.39 2pf5B1 ARG 40 H 0.03 0.55 -0.13 -0.55 8.46 8.36 2pf5B1 ARG 40 HA 0.10 0.00 0.46 -0.75 4.34 4.15 2pf5B1 ARG 40 HB2 -0.04 0.00 0.09 -0.04 1.90 1.90 2pf5B1 ARG 40 HB3 -0.06 0.05 0.13 -0.04 1.80 1.88 2pf5B1 ARG 40 HG2 -0.01 0.00 -0.09 -0.04 1.67 1.54 2pf5B1 ARG 40 HG3 -0.05 0.00 -0.00 -0.04 1.67 1.58 2pf5B1 ARG 40 HD2 -0.07 0.03 0.09 -0.04 3.22 3.22 2pf5B1 ARG 40 HD3 -0.12 -0.19 -0.25 -0.04 3.22 2.62 2pf5B1 LYS 41 H -0.01 0.52 -0.19 -0.55 8.42 8.18 2pf5B1 LYS 41 HA 0.00 0.02 0.43 -0.75 4.32 4.01 2pf5B1 LYS 41 HB2 -0.02 -0.02 0.14 -0.04 1.87 1.93 2pf5B1 LYS 41 HB3 -0.01 0.21 0.17 -0.04 1.79 2.12 2pf5B1 LYS 41 HG2 -0.01 -0.06 0.02 -0.04 1.46 1.37 2pf5B1 LYS 41 HG3 0.00 0.02 -0.08 -0.04 1.46 1.36 2pf5B1 LYS 41 HD2 0.00 0.03 0.13 -0.04 1.69 1.81 2pf5B1 LYS 41 HD3 -0.01 -0.04 0.04 -0.04 1.68 1.64 2pf5B1 LYS 41 HE2 -0.00 -0.03 0.02 -0.04 2.99 2.94 2pf5B1 LYS 41 HE3 0.00 0.02 0.05 -0.04 2.99 3.02 2pf5B1 ILE 42 H 0.04 0.32 -0.48 -0.55 8.25 7.58 2pf5B1 ILE 42 HA 0.03 0.20 0.97 -0.75 4.18 4.63 2pf5B1 ILE 42 HB 0.03 -0.04 0.19 -0.04 1.89 2.03 2pf5B1 ILE 42 HG12 0.02 0.20 0.10 -0.04 1.49 1.76 2pf5B1 ILE 42 HG13 0.04 0.05 0.04 -0.04 1.21 1.31 2pf5B1 ILE 42 HG23 0.01 -0.02 -0.11 -0.04 0.93 0.77 2pf5B1 ILE 42 HD13 0.01 -0.03 0.00 -0.04 0.88 0.82 2pf5B1 GLY 43 H 0.07 0.45 -0.26 -0.55 8.43 8.14 2pf5B1 GLY 43 HA2 0.06 -0.00 0.20 -0.51 4.01 3.76 2pf5B1 GLY 43 HA3 0.07 0.12 0.45 -0.51 4.01 4.14 2pf5B1 PHE 44 H 0.22 0.41 -0.01 -0.55 8.34 8.41 2pf5B1 PHE 44 HA 0.08 0.07 0.39 -0.75 4.62 4.40 2pf5B1 PHE 44 HB2 0.05 0.10 -0.09 -0.04 3.15 3.17 2pf5B1 PHE 44 HB3 0.01 -0.17 -0.42 -0.04 3.06 2.43 2pf5B1 PHE 44 HD2 0.04 -0.01 -0.08 -0.04 7.28 7.19 2pf5B1 PHE 44 HE2 0.18 -0.03 -0.09 -0.04 7.38 7.40 2pf5B1 PHE 44 HZ 0.40 -0.12 -0.18 -0.04 7.32 7.38 2pf5B1 HIS 45 H -0.14 0.26 0.13 -0.55 8.41 8.11 2pf5B1 HIS 45 HA -0.21 0.16 0.56 -0.75 4.63 4.39 2pf5B1 HIS 45 HB2 -0.05 0.03 -0.27 -0.04 3.26 2.94 2pf5B1 HIS 45 HB3 -0.06 0.08 0.10 -0.04 3.20 3.28 2pf5B1 HIS 45 HD2 -0.05 0.01 -0.10 -0.04 6.97 6.78 2pf5B1 HIS 45 HE1 0.01 0.08 0.06 -0.04 7.75 7.86 2pf5B1 VAL 46 H -0.46 0.57 0.18 -0.55 8.24 7.99 2pf5B1 VAL 46 HA -0.28 0.14 0.69 -0.75 4.13 3.92 2pf5B1 VAL 46 HB -0.17 -0.01 0.14 -0.04 2.12 2.04 2pf5B1 VAL 46 HG13 -0.59 -0.02 -0.10 -0.04 0.97 0.22 2pf5B1 VAL 46 HG23 -0.43 -0.01 -0.17 -0.04 0.95 0.30 2pf5B1 CYS 47 H -0.25 0.17 -0.01 -0.55 8.50 7.86 2pf5B1 CYS 47 HA -0.34 0.16 0.65 -0.75 4.58 4.30 2pf5B1 CYS 47 HB2 -0.12 -0.03 0.07 -0.04 2.97 2.84 2pf5B1 CYS 47 HB3 -0.14 0.24 -0.13 -0.04 2.97 2.90 2pf5B1 ALA 48 H -0.33 0.54 -0.32 -0.55 8.40 7.74 2pf5B1 ALA 48 HA -0.11 0.10 0.62 -0.75 4.34 4.19 2pf5B1 ALA 48 HB3 -0.15 0.00 -0.06 -0.04 1.41 1.17 2pf5B1 ALA 49 H 0.09 0.14 0.06 -0.55 8.40 8.14 2pf5B1 ALA 49 HA -0.00 0.20 0.39 -0.75 4.34 4.17 2pf5B1 ALA 49 HB3 -0.48 -0.00 0.01 -0.04 1.41 0.90 2pf5B1 GLY 50 H 0.09 0.59 0.36 -0.55 8.43 8.92 2pf5B1 GLY 50 HA2 0.12 0.02 0.69 -0.51 4.01 4.33 2pf5B1 GLY 50 HA3 0.17 0.03 -0.00 -0.51 4.01 3.69 2pf5B1 TRP 51 H 0.27 0.62 0.18 -0.55 7.97 8.49 2pf5B1 TRP 51 HA 0.10 0.18 0.66 -0.75 4.62 4.81 2pf5B1 TRP 51 HB2 0.16 -0.03 0.20 -0.04 3.23 3.52 2pf5B1 TRP 51 HB3 0.32 0.02 0.08 -0.04 3.23 3.60 2pf5B1 TRP 51 HD1 0.24 0.15 -0.04 -0.04 7.22 7.52 2pf5B1 TRP 51 HE1 0.32 0.33 0.07 -0.04 10.20 10.88 2pf5B1 TRP 51 HE3 0.18 0.09 -0.08 -0.04 7.59 7.74 2pf5B1 TRP 51 HZ2 0.33 0.12 -0.04 -0.04 7.44 7.81 2pf5B1 TRP 51 HZ3 -0.04 0.21 0.01 -0.04 7.13 7.27 2pf5B1 TRP 51 HH2 0.17 0.07 -0.03 -0.04 7.19 7.36 2pf5B1 MET 52 H 0.44 0.65 0.33 -0.55 8.47 9.35 2pf5B1 MET 52 HA 0.26 0.15 0.76 -0.75 4.52 4.93 2pf5B1 MET 52 HB2 0.15 -0.06 -0.10 -0.04 2.15 2.10 2pf5B1 MET 52 HB3 0.14 0.11 0.07 -0.04 2.03 2.30 2pf5B1 MET 52 HG2 0.15 0.02 -0.19 -0.04 2.63 2.57 2pf5B1 MET 52 HG3 0.17 0.13 -0.50 -0.04 2.56 2.32 2pf5B1 MET 52 HE3 0.07 0.00 -0.21 -0.04 2.10 1.92 2pf5B1 ALA 53 H 0.16 0.69 -0.02 -0.55 8.40 8.68 2pf5B1 ALA 53 HA 0.20 0.02 0.40 -0.75 4.34 4.21 2pf5B1 ALA 53 HB3 0.09 0.01 -0.03 -0.04 1.41 1.44 2pf5B1 LYS 54 H 0.18 0.17 0.20 -0.55 8.42 8.41 2pf5B1 LYS 54 HA 0.05 0.06 0.35 -0.75 4.32 4.02 2pf5B1 LYS 54 HB2 0.05 0.17 -0.28 -0.04 1.87 1.77 2pf5B1 LYS 54 HB3 0.02 0.03 0.15 -0.04 1.79 1.95 2pf5B1 LYS 54 HG2 0.05 -0.08 -0.11 -0.04 1.46 1.28 2pf5B1 LYS 54 HG3 0.03 0.00 -0.06 -0.04 1.46 1.38 2pf5B1 LYS 54 HD2 0.01 0.03 0.03 -0.04 1.69 1.72 2pf5B1 LYS 54 HD3 0.03 0.02 0.08 -0.04 1.68 1.77 2pf5B1 LYS 54 HE2 0.04 -0.00 0.02 -0.04 2.99 3.01 2pf5B1 LYS 54 HE3 0.02 -0.01 0.00 -0.04 2.99 2.96 2pf5B1 GLY 55 H 0.17 0.35 -0.35 -0.55 8.43 8.05 2pf5B1 GLY 55 HA2 -0.26 0.01 0.32 -0.51 4.01 3.58 2pf5B1 GLY 55 HA3 -0.31 0.09 0.47 -0.51 4.01 3.75 2pf5B1 ARG 56 H 0.14 0.28 -0.31 -0.55 8.46 8.02 2pf5B1 ARG 56 HA 0.04 0.20 0.50 -0.75 4.34 4.32 2pf5B1 ARG 56 HB2 0.05 0.01 -0.07 -0.04 1.90 1.85 2pf5B1 ARG 56 HB3 0.10 -0.03 -0.10 -0.04 1.80 1.72 2pf5B1 ARG 56 HG2 0.00 0.04 -0.34 -0.04 1.67 1.33 2pf5B1 ARG 56 HG3 -0.01 -0.06 -0.19 -0.04 1.67 1.37 2pf5B1 ARG 56 HD2 0.15 -0.05 -0.12 -0.04 3.22 3.16 2pf5B1 ARG 56 HD3 0.01 -0.04 -0.08 -0.04 3.22 3.08 2pf5B1 VAL 57 H -0.13 0.47 0.10 -0.55 8.24 8.13 2pf5B1 VAL 57 HA -0.28 0.33 0.70 -0.75 4.13 4.12 2pf5B1 VAL 57 HB -0.63 0.05 -0.00 -0.04 2.12 1.50 2pf5B1 VAL 57 HG13 -1.47 -0.03 -0.23 -0.04 0.97 -0.80 2pf5B1 VAL 57 HG23 -1.53 0.00 -0.27 -0.04 0.95 -0.89 2pf5B1 GLY 58 H -0.17 0.61 0.26 -0.55 8.43 8.57 2pf5B1 GLY 58 HA2 -0.43 0.05 0.40 -0.51 4.01 3.52 2pf5B1 GLY 58 HA3 -0.22 0.03 0.52 -0.51 4.01 3.83 2pf5B1 TYR 59 H -0.46 0.40 0.30 -0.55 8.29 7.99 2pf5B1 TYR 59 HA -0.59 0.10 0.38 -0.75 4.56 3.69 2pf5B1 TYR 59 HB2 -0.18 0.30 0.15 -0.04 3.06 3.29 2pf5B1 TYR 59 HB3 -0.06 0.17 -0.01 -0.04 2.98 3.04 2pf5B1 TYR 59 HD2 -0.37 0.10 -0.33 -0.04 7.15 6.51 2pf5B1 TYR 59 HE2 -0.31 0.00 -0.11 -0.04 6.85 6.40 2pf5B1 PRO 60 HA -0.25 0.20 0.80 -0.51 4.44 4.68 2pf5B1 PRO 60 HB2 -0.15 0.36 0.01 -0.04 2.28 2.45 2pf5B1 PRO 60 HB3 -0.16 -0.04 0.01 -0.04 2.02 1.79 2pf5B1 PRO 60 HG2 -0.60 -0.13 -0.03 -0.04 2.03 1.23 2pf5B1 PRO 60 HG3 -0.33 0.03 -0.06 -0.04 2.03 1.63 2pf5B1 PRO 60 HD2 -0.19 0.30 0.30 -0.04 3.68 4.05 2pf5B1 PRO 60 HD3 -0.72 0.09 0.19 -0.04 3.65 3.17 2pf5B1 ILE 61 H -0.15 0.88 0.38 -0.55 8.25 8.80 2pf5B1 ILE 61 HA -0.12 0.08 0.90 -0.75 4.18 4.28 2pf5B1 ILE 61 HB 0.11 0.00 -0.00 -0.04 1.89 1.96 2pf5B1 ILE 61 HG12 -0.18 -0.12 -0.13 -0.04 1.49 1.02 2pf5B1 ILE 61 HG13 -0.06 0.03 0.11 -0.04 1.21 1.25 2pf5B1 ILE 61 HG23 -0.06 0.02 -0.24 -0.04 0.93 0.62 2pf5B1 ILE 61 HD13 0.01 0.08 -0.10 -0.04 0.88 0.84 2pf5B1 VAL 62 H 1.14 0.10 0.00 -0.55 8.24 8.94 2pf5B1 VAL 62 HA 0.06 0.24 0.64 -0.75 4.13 4.31 2pf5B1 VAL 62 HB -0.03 -0.00 -0.03 -0.04 2.12 2.02 2pf5B1 VAL 62 HG13 -0.00 0.01 0.01 -0.04 0.97 0.95 2pf5B1 VAL 62 HG23 0.08 0.01 -0.36 -0.04 0.95 0.64 2pf5B1 GLY 65 HA2 0.05 -0.01 0.15 -0.51 4.01 3.69 2pf5B1 GLY 65 HA3 0.06 -0.07 0.19 -0.51 4.01 3.68 2pf5B1 PRO 66 HA 0.04 0.08 0.40 -0.51 4.44 4.44 2pf5B1 PRO 66 HB2 0.03 0.04 -0.01 -0.04 2.28 2.29 2pf5B1 PRO 66 HB3 0.03 0.02 0.10 -0.04 2.02 2.13 2pf5B1 PRO 66 HG2 0.03 -0.00 0.09 -0.04 2.03 2.10 2pf5B1 PRO 66 HG3 0.02 0.05 0.08 -0.04 2.03 2.14 2pf5B1 PRO 66 HD2 0.04 0.10 0.19 -0.04 3.68 3.96 2pf5B1 PRO 66 HD3 0.03 0.12 0.13 -0.04 3.65 3.89 2pf5B1 ASN 67 H 0.04 0.04 -0.25 -0.55 8.53 7.82 2pf5B1 ASN 67 HA 0.02 0.09 0.49 -0.75 4.76 4.61 2pf5B1 ASN 67 HB2 0.02 -0.01 -0.03 -0.04 2.88 2.82 2pf5B1 ASN 67 HB3 -0.03 0.05 0.08 -0.04 2.79 2.86 2pf5B1 ASN 67 HD21 -0.00 -0.01 -0.01 -0.04 7.03 6.97 2pf5B1 ASN 67 HD22 -0.02 0.03 0.02 -0.04 7.74 7.73 2pf5B1 CYS 68 H 0.08 0.36 -0.36 -0.55 8.50 8.03 2pf5B1 CYS 68 HA 0.17 0.03 0.51 -0.75 4.58 4.53 2pf5B1 CYS 68 HB2 0.13 0.23 0.07 -0.04 2.97 3.36 2pf5B1 CYS 68 HB3 0.15 -0.01 -0.04 -0.04 2.97 3.02 2pf5B1 GLY 69 H 0.32 0.00 0.06 -0.55 8.43 8.27 2pf5B1 GLY 69 HA2 0.15 0.16 0.48 -0.51 4.01 4.29 2pf5B1 GLY 69 HA3 0.13 -0.04 0.23 -0.51 4.01 3.83 2pf5B1 PHE 70 H 0.20 0.12 0.11 -0.55 8.34 8.23 2pf5B1 PHE 70 HA -0.00 0.20 0.83 -0.75 4.62 4.89 2pf5B1 PHE 70 HB2 0.01 0.09 0.05 -0.04 3.15 3.26 2pf5B1 PHE 70 HB3 0.01 -0.03 0.08 -0.04 3.06 3.08 2pf5B1 PHE 70 HD2 0.00 0.05 -0.09 -0.04 7.28 7.20 2pf5B1 PHE 70 HE2 -0.00 0.04 -0.09 -0.04 7.38 7.28 2pf5B1 PHE 70 HZ -0.01 0.02 -0.07 -0.04 7.32 7.23 2pf5B1 GLY 71 H -0.68 0.33 -0.04 -0.55 8.43 7.49 2pf5B1 GLY 71 HA2 -0.57 0.11 0.51 -0.51 4.01 3.56 2pf5B1 GLY 71 HA3 -0.40 0.03 0.18 -0.51 4.01 3.31 2pf5B1 LYS 72 H -0.56 0.21 0.07 -0.55 8.42 7.59 2pf5B1 LYS 72 HA -0.24 0.15 0.32 -0.75 4.32 3.79 2pf5B1 LYS 72 HB2 0.01 0.03 0.10 -0.04 1.87 1.97 2pf5B1 LYS 72 HB3 -0.08 -0.03 0.09 -0.04 1.79 1.72 2pf5B1 LYS 72 HG2 0.06 0.02 0.01 -0.04 1.46 1.51 2pf5B1 LYS 72 HG3 0.01 0.01 -0.08 -0.04 1.46 1.36 2pf5B1 LYS 72 HD2 0.09 0.04 0.10 -0.04 1.69 1.88 2pf5B1 LYS 72 HD3 0.32 -0.01 0.04 -0.04 1.68 1.99 2pf5B1 LYS 72 HE2 0.10 0.03 0.01 -0.04 2.99 3.09 2pf5B1 LYS 72 HE3 0.10 -0.01 0.01 -0.04 2.99 3.05 2pf5B1 THR 73 H -0.18 0.00 -0.27 -0.55 8.28 7.28 2pf5B1 THR 73 HA -0.05 0.00 0.57 -0.75 4.39 4.15 2pf5B1 THR 73 HB -0.05 0.00 0.07 -0.04 4.32 4.30 2pf5B1 THR 73 HG23 -0.03 -0.04 -0.09 -0.04 1.22 1.02 2pf5B1 GLY 74 H -0.22 0.45 -0.35 -0.55 8.43 7.76 2pf5B1 GLY 74 HA2 -0.13 0.13 0.36 -0.51 4.01 3.86 2pf5B1 GLY 74 HA3 -0.09 0.24 0.68 -0.51 4.01 4.33 2pf5B1 ILE 75 H -0.15 -0.01 -0.44 -0.55 8.25 7.10 2pf5B1 ILE 75 HA -0.31 0.00 0.79 -0.75 4.18 3.92 2pf5B1 ILE 75 HB -0.15 0.00 -0.04 -0.04 1.89 1.66 2pf5B1 ILE 75 HG12 -0.35 0.00 -0.21 -0.04 1.49 0.89 2pf5B1 ILE 75 HG13 -0.26 0.00 -0.31 -0.04 1.21 0.60 2pf5B1 ILE 75 HG23 -0.24 -0.01 -0.33 -0.04 0.93 0.30 2pf5B1 ILE 75 HD13 -0.74 -0.04 -0.18 -0.04 0.88 -0.13 2pf5B1 ILE 76 H -0.60 0.77 0.18 -0.55 8.25 8.04 2pf5B1 ILE 76 HA -0.29 0.10 0.69 -0.75 4.18 3.92 2pf5B1 ILE 76 HB -1.39 -0.04 0.06 -0.04 1.89 0.49 2pf5B1 ILE 76 HG12 -0.81 0.05 -0.17 -0.04 1.49 0.52 2pf5B1 ILE 76 HG13 -0.66 -0.03 -0.14 -0.04 1.21 0.34 2pf5B1 ILE 76 HG23 -0.19 0.02 -0.19 -0.04 0.93 0.52 2pf5B1 ILE 76 HD13 -0.26 0.05 -0.55 -0.04 0.88 0.08 2pf5B1 ASP 77 H -0.11 0.23 0.12 -0.55 8.40 8.09 2pf5B1 ASP 77 HA -0.09 0.14 0.86 -0.75 4.63 4.78 2pf5B1 ASP 77 HB2 -0.02 0.01 0.00 -0.04 2.71 2.66 2pf5B1 ASP 77 HB3 -0.05 0.04 0.18 -0.04 2.70 2.84 2pf5B1 TYR 78 H -0.11 0.65 0.29 -0.55 8.29 8.57 2pf5B1 TYR 78 HA -0.13 0.13 0.74 -0.75 4.56 4.56 2pf5B1 TYR 78 HB2 -0.43 0.06 -0.04 -0.04 3.06 2.62 2pf5B1 TYR 78 HB3 -0.33 -0.01 0.10 -0.04 2.98 2.70 2pf5B1 TYR 78 HD2 -0.61 0.02 -0.26 -0.04 7.15 6.27 2pf5B1 TYR 78 HE2 -0.02 0.01 -0.09 -0.04 6.85 6.71 2pf5B1 GLY 79 H -0.02 -0.04 -0.08 -0.55 8.43 7.74 2pf5B1 GLY 79 HA2 -0.03 -0.03 0.26 -0.51 4.01 3.70 2pf5B1 GLY 79 HA3 -0.02 0.17 0.21 -0.51 4.01 3.87 2pf5B1 ILE 80 H -0.01 0.10 0.10 -0.55 8.25 7.88 2pf5B1 ILE 80 HA 0.04 0.18 0.59 -0.75 4.18 4.23 2pf5B1 ILE 80 HB 0.00 -0.05 0.12 -0.04 1.89 1.91 2pf5B1 ILE 80 HG12 0.02 0.08 -0.20 -0.04 1.49 1.34 2pf5B1 ILE 80 HG13 -0.01 -0.16 -0.04 -0.04 1.21 0.96 2pf5B1 ILE 80 HG23 0.00 0.04 -0.12 -0.04 0.93 0.81 2pf5B1 ILE 80 HD13 -0.01 -0.00 0.00 -0.04 0.88 0.82 2pf5B1 ARG 81 H 0.14 0.56 0.24 -0.55 8.46 8.86 2pf5B1 ARG 81 HA 0.08 0.04 0.33 -0.75 4.34 4.04 2pf5B1 ARG 81 HB2 0.46 -0.01 -0.05 -0.04 1.90 2.26 2pf5B1 ARG 81 HB3 0.23 -0.09 -0.02 -0.04 1.80 1.88 2pf5B1 ARG 81 HG2 -0.07 0.14 0.03 -0.04 1.67 1.72 2pf5B1 ARG 81 HG3 -0.33 -0.07 -0.07 -0.04 1.67 1.16 2pf5B1 ARG 81 HD2 -0.03 0.09 -0.24 -0.04 3.22 3.00 2pf5B1 ARG 81 HD3 -0.22 -0.07 -0.10 -0.04 3.22 2.79 2pf5B1 LEU 82 H 0.08 0.14 0.17 -0.55 8.37 8.21 2pf5B1 LEU 82 HA 0.05 0.13 0.54 -0.75 4.35 4.31 2pf5B1 LEU 82 HB2 0.04 0.05 0.15 -0.04 1.64 1.84 2pf5B1 LEU 82 HB3 0.05 -0.04 0.17 -0.04 1.64 1.78 2pf5B1 LEU 82 HG 0.04 -0.03 -0.10 -0.04 1.64 1.51 2pf5B1 LEU 82 HD13 0.02 0.01 0.05 -0.04 0.93 0.98 2pf5B1 LEU 82 HD23 0.03 -0.00 0.00 -0.04 0.89 0.88 2pf5B1 ASN 83 H 0.14 0.10 -0.09 -0.55 8.53 8.14 2pf5B1 ASN 83 HA 0.10 0.13 0.58 -0.75 4.76 4.82 2pf5B1 ASN 83 HB2 0.09 0.07 0.05 -0.04 2.88 3.04 2pf5B1 ASN 83 HB3 0.15 0.02 0.18 -0.04 2.79 3.09 2pf5B1 ASN 83 HD21 0.06 0.05 -0.09 -0.04 7.03 7.01 2pf5B1 ASN 83 HD22 0.06 0.06 -0.02 -0.04 7.74 7.80 2pf5B1 ARG 84 H 0.10 0.30 0.21 -0.55 8.46 8.52 2pf5B1 ARG 84 HA 0.26 0.17 0.55 -0.75 4.34 4.56 2pf5B1 ARG 84 HB2 0.01 0.02 0.12 -0.04 1.90 2.01 2pf5B1 ARG 84 HB3 -0.09 -0.14 0.21 -0.04 1.80 1.74 2pf5B1 ARG 84 HG2 -0.01 0.17 0.06 -0.04 1.67 1.84 2pf5B1 ARG 84 HG3 -0.12 -0.02 0.05 -0.04 1.67 1.54 2pf5B1 ARG 84 HD2 -0.74 -0.11 0.06 -0.04 3.22 2.38 2pf5B1 ARG 84 HD3 0.06 -0.03 -0.10 -0.04 3.22 3.11 2pf5B1 SER 85 H 0.14 0.06 -0.29 -0.55 8.46 7.83 2pf5B1 SER 85 HA 0.10 0.08 0.80 -0.75 4.49 4.72 2pf5B1 SER 85 HB2 0.07 0.01 -0.00 -0.04 3.95 3.99 2pf5B1 SER 85 HB3 0.06 0.05 0.10 -0.04 3.93 4.09 2pf5B1 GLU 86 H 0.36 0.27 -0.25 -0.55 8.60 8.44 2pf5B1 GLU 86 HA 0.02 0.05 0.48 -0.75 4.29 4.08 2pf5B1 GLU 86 HB2 0.62 0.08 0.08 -0.04 2.09 2.82 2pf5B1 GLU 86 HB3 -0.07 0.02 -0.10 -0.04 1.99 1.79 2pf5B1 GLU 86 HG2 0.01 0.01 0.05 -0.04 2.34 2.37 2pf5B1 GLU 86 HG3 0.18 -0.06 0.08 -0.04 2.34 2.50 2pf5B1 ARG 87 H -0.34 0.15 0.09 -0.55 8.46 7.81 2pf5B1 ARG 87 HA 0.23 0.00 0.59 -0.75 4.34 4.40 2pf5B1 ARG 87 HB2 -0.12 0.00 0.05 -0.04 1.90 1.78 2pf5B1 ARG 87 HB3 0.02 0.00 -0.45 -0.04 1.80 1.33 2pf5B1 ARG 87 HG2 0.08 0.00 -0.48 -0.04 1.67 1.23 2pf5B1 ARG 87 HG3 -0.01 0.00 -0.10 -0.04 1.67 1.52 2pf5B1 ARG 87 HD2 0.05 0.01 -0.42 -0.04 3.22 2.83 2pf5B1 ARG 87 HD3 0.03 0.00 -0.11 -0.04 3.22 3.10 2pf5B1 TRP 88 H 0.45 0.77 0.25 -0.55 7.97 8.90 2pf5B1 TRP 88 HA -0.16 0.17 0.82 -0.75 4.62 4.70 2pf5B1 TRP 88 HB2 -0.61 0.07 0.02 -0.04 3.23 2.66 2pf5B1 TRP 88 HB3 -0.30 0.02 0.02 -0.04 3.23 2.93 2pf5B1 TRP 88 HD1 -1.47 0.07 -0.29 -0.04 7.22 5.48 2pf5B1 TRP 88 HE1 -0.41 -0.00 -0.14 -0.04 10.20 9.61 2pf5B1 TRP 88 HE3 -0.99 0.04 0.03 -0.04 7.59 6.63 2pf5B1 TRP 88 HZ2 -0.16 -0.00 -0.05 -0.04 7.44 7.20 2pf5B1 TRP 88 HZ3 -0.38 0.00 0.00 -0.04 7.13 6.71 2pf5B1 TRP 88 HH2 -0.11 0.02 -0.03 -0.04 7.19 7.03 2pf5B1 ASP 89 H 0.47 0.59 0.37 -0.55 8.40 9.28 2pf5B1 ASP 89 HA 0.19 0.05 1.02 -0.75 4.63 5.14 2pf5B1 ASP 89 HB2 0.27 0.17 0.06 -0.04 2.71 3.16 2pf5B1 ASP 89 HB3 -0.10 0.14 0.28 -0.04 2.70 2.98 2pf5B1 ALA 90 H -0.17 0.58 0.40 -0.55 8.40 8.67 2pf5B1 ALA 90 HA 0.20 0.12 0.85 -0.75 4.34 4.76 2pf5B1 ALA 90 HB3 0.05 0.00 -0.03 -0.04 1.41 1.39 2pf5B1 TYR 91 H 0.22 0.73 0.21 -0.55 8.29 8.90 2pf5B1 TYR 91 HA 0.07 0.30 1.01 -0.75 4.56 5.18 2pf5B1 TYR 91 HB2 0.10 0.04 0.12 -0.04 3.06 3.28 2pf5B1 TYR 91 HB3 0.10 -0.04 0.00 -0.04 2.98 3.00 2pf5B1 TYR 91 HD2 0.25 0.04 -0.18 -0.04 7.15 7.22 2pf5B1 TYR 91 HE2 0.13 0.04 0.05 -0.04 6.85 7.03 2pf5B1 CYS 92 H -0.30 0.68 0.26 -0.55 8.50 8.60 2pf5B1 CYS 92 HA -0.06 0.12 1.01 -0.75 4.58 4.90 2pf5B1 CYS 92 HB2 -1.57 0.04 -0.05 -0.04 2.97 1.36 2pf5B1 CYS 92 HB3 -0.33 0.08 -0.14 -0.04 2.97 2.54 2pf5B1 TYR 93 H 0.09 0.83 0.26 -0.55 8.29 8.92 2pf5B1 TYR 93 HA -0.04 0.34 0.90 -0.75 4.56 5.00 2pf5B1 TYR 93 HB2 -0.01 -0.15 -0.06 -0.04 3.06 2.81 2pf5B1 TYR 93 HB3 0.04 -0.01 0.03 -0.04 2.98 3.00 2pf5B1 TYR 93 HD2 0.01 0.01 -0.21 -0.04 7.15 6.92 2pf5B1 TYR 93 HE2 -0.02 0.01 -0.10 -0.04 6.85 6.70 2pf5B1 ASN 94 H -0.17 0.83 0.12 -0.55 8.53 8.77 2pf5B1 ASN 94 HA -0.37 0.09 0.67 -0.75 4.76 4.40 2pf5B1 ASN 94 HB2 0.04 -0.08 -0.22 -0.04 2.88 2.57 2pf5B1 ASN 94 HB3 0.09 0.10 0.06 -0.04 2.79 3.00 2pf5B1 ASN 94 HD21 0.06 -0.08 0.03 -0.04 7.03 7.00 2pf5B1 ASN 94 HD22 0.07 0.13 -0.06 -0.04 7.74 7.83 2pf5B1 PRO 95 HA -0.25 0.18 0.43 -0.51 4.44 4.29 2pf5B1 PRO 95 HB2 -0.24 0.00 0.04 -0.04 2.28 2.04 2pf5B1 PRO 95 HB3 -0.09 -0.05 0.07 -0.04 2.02 1.91 2pf5B1 PRO 95 HG2 -0.91 0.04 -0.04 -0.04 2.03 1.08 2pf5B1 PRO 95 HG3 -0.23 -0.02 0.02 -0.04 2.03 1.75 2pf5B1 PRO 95 HD2 -0.48 0.15 0.15 -0.04 3.68 3.46 2pf5B1 PRO 95 HD3 -1.16 0.04 -0.01 -0.04 3.65 2.49 2pf5B1 HIS 96 H -0.44 0.03 -0.49 -0.55 8.41 6.96 2pf5B1 HIS 96 HA -0.03 0.20 0.69 -0.75 4.63 4.73 2pf5B1 HIS 96 HB2 -0.05 0.06 0.03 -0.04 3.26 3.27 2pf5B1 HIS 96 HB3 -0.03 -0.01 0.05 -0.04 3.20 3.16 2pf5B1 HIS 96 HD2 -0.02 0.02 -0.09 -0.04 6.97 6.83 2pf5B1 HIS 96 HE1 -0.02 0.02 0.02 -0.04 7.75 7.72