============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. HIS 21 0.900 14.972 54.324 12.406 -99.200 -91.000 PHE 25 1.000 19.205 42.789 11.460 -99.200 -91.000 PHE 41 1.000 17.145 37.485 12.491 -99.200 -91.000 PHE 47 1.000 29.592 32.083 3.618 -99.200 -91.000 HIS 51 0.900 26.797 47.270 12.700 -99.200 -91.000 HIS 53 0.900 26.241 52.332 11.871 -99.200 -91.000 PHE 68 1.000 33.139 45.872 10.437 -99.200 -91.000 PHE 71 1.000 31.122 36.398 16.147 -99.200 -91.000 TYR 74 0.840 32.832 38.064 2.034 -99.200 -91.000 HIS 75 0.900 32.902 41.540 9.487 -99.200 -91.000 TYR 80 0.840 16.070 57.451 8.164 -99.200 -91.000 TYR 82 0.840 17.303 51.637 8.528 -99.200 -91.000 TRP 87 1.040 23.335 47.217 0.422 -99.200 -91.000 TRP6 87 1.020 25.001 45.647 -0.216 -99.200 -91.000 TYR 90 0.840 32.415 49.347 5.499 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1r5xA1 THR -1 HA -0.00 -0.04 0.15 -0.75 4.39 3.75 1r5xA1 THR -1 HB 0.00 -0.04 0.15 -0.04 4.32 4.39 1r5xA1 THR -1 HG23 0.00 0.03 -0.01 -0.04 1.22 1.19 1r5xA1 LEU 0 H 0.00 0.07 0.08 -0.55 8.37 7.98 1r5xA1 LEU 0 HA 0.01 0.07 0.70 -0.75 4.35 4.38 1r5xA1 LEU 0 HB2 0.01 -0.04 0.12 -0.04 1.64 1.69 1r5xA1 LEU 0 HB3 0.02 0.09 0.02 -0.04 1.64 1.73 1r5xA1 LEU 0 HG 0.01 -0.06 -0.02 -0.04 1.64 1.53 1r5xA1 LEU 0 HD13 0.01 -0.00 0.01 -0.04 0.93 0.91 1r5xA1 LEU 0 HD23 0.02 0.02 0.00 -0.04 0.89 0.89 1r5xA1 MET 1 H 0.01 0.08 0.17 -0.55 8.47 8.18 1r5xA1 MET 1 HA -0.10 0.16 0.41 -0.75 4.52 4.24 1r5xA1 MET 1 HB2 -0.17 0.02 0.09 -0.04 2.15 2.05 1r5xA1 MET 1 HB3 -0.13 -0.03 0.08 -0.04 2.03 1.91 1r5xA1 MET 1 HG2 -1.28 -0.03 -0.13 -0.04 2.63 1.15 1r5xA1 MET 1 HG3 -0.40 0.02 -0.33 -0.04 2.56 1.80 1r5xA1 MET 1 HE3 -0.89 0.04 -0.11 -0.04 2.10 1.10 1r5xA1 LYS 2 H -0.06 0.53 0.35 -0.55 8.42 8.67 1r5xA1 LYS 2 HA 0.00 0.20 0.84 -0.75 4.32 4.60 1r5xA1 LYS 2 HB2 -0.01 -0.03 0.07 -0.04 1.87 1.86 1r5xA1 LYS 2 HB3 0.01 -0.04 -0.02 -0.04 1.79 1.69 1r5xA1 LYS 2 HG2 0.02 -0.03 -0.08 -0.04 1.46 1.33 1r5xA1 LYS 2 HG3 -0.00 0.24 -0.26 -0.04 1.46 1.40 1r5xA1 LYS 2 HD2 0.01 -0.03 -0.07 -0.04 1.69 1.56 1r5xA1 LYS 2 HD3 0.01 -0.06 -0.23 -0.04 1.68 1.36 1r5xA1 LYS 2 HE2 0.02 -0.03 -0.09 -0.04 2.99 2.85 1r5xA1 LYS 2 HE3 0.01 0.05 -0.05 -0.04 2.99 2.96 1r5xA1 ILE 3 H 0.01 0.62 0.27 -0.55 8.25 8.60 1r5xA1 ILE 3 HA -0.05 0.08 1.08 -0.75 4.18 4.54 1r5xA1 ILE 3 HB -0.08 0.01 -0.10 -0.04 1.89 1.68 1r5xA1 ILE 3 HG12 -0.15 0.09 -0.18 -0.04 1.49 1.21 1r5xA1 ILE 3 HG13 -0.11 0.05 0.07 -0.04 1.21 1.18 1r5xA1 ILE 3 HG23 -0.09 0.03 -0.13 -0.04 0.93 0.70 1r5xA1 ILE 3 HD13 -0.30 -0.00 -0.17 -0.04 0.88 0.37 1r5xA1 SER 4 H -0.04 0.72 0.29 -0.55 8.46 8.88 1r5xA1 SER 4 HA -0.02 0.02 0.55 -0.75 4.49 4.29 1r5xA1 SER 4 HB2 -0.02 -0.04 0.15 -0.04 3.95 3.99 1r5xA1 SER 4 HB3 -0.02 0.10 0.11 -0.04 3.93 4.08 1r5xA1 ARG 5 H -0.02 0.21 0.24 -0.55 8.46 8.33 1r5xA1 ARG 5 HA -0.04 0.12 0.45 -0.75 4.34 4.13 1r5xA1 ARG 5 HB2 -0.01 -0.02 0.21 -0.04 1.90 2.03 1r5xA1 ARG 5 HB3 -0.01 0.02 -0.01 -0.04 1.80 1.76 1r5xA1 ARG 5 HG2 0.01 0.02 0.09 -0.04 1.67 1.74 1r5xA1 ARG 5 HG3 0.01 0.14 0.08 -0.04 1.67 1.86 1r5xA1 ARG 5 HD2 0.01 0.01 0.02 -0.04 3.22 3.22 1r5xA1 ARG 5 HD3 -0.00 -0.09 0.07 -0.04 3.22 3.16 1r5xA1 GLY 6 H -0.03 0.09 -0.11 -0.55 8.43 7.83 1r5xA1 GLY 6 HA2 -0.03 0.10 0.37 -0.51 4.01 3.93 1r5xA1 GLY 6 HA3 -0.03 0.08 0.26 -0.51 4.01 3.81 1r5xA1 LEU 7 H -0.06 0.10 -0.35 -0.55 8.37 7.52 1r5xA1 LEU 7 HA -0.05 0.07 0.31 -0.75 4.35 3.92 1r5xA1 LEU 7 HB2 -0.06 -0.05 -0.02 -0.04 1.64 1.47 1r5xA1 LEU 7 HB3 -0.09 0.15 0.03 -0.04 1.64 1.69 1r5xA1 LEU 7 HG -0.11 0.02 -0.34 -0.04 1.64 1.17 1r5xA1 LEU 7 HD13 -0.05 0.00 -0.25 -0.04 0.93 0.59 1r5xA1 LEU 7 HD23 -0.07 -0.02 -0.31 -0.04 0.89 0.45 1r5xA1 LEU 8 H -0.13 0.42 -0.22 -0.55 8.37 7.90 1r5xA1 LEU 8 HA -0.32 0.04 0.29 -0.75 4.35 3.60 1r5xA1 LEU 8 HB2 -0.20 0.07 0.07 -0.04 1.64 1.55 1r5xA1 LEU 8 HB3 -0.15 0.05 0.03 -0.04 1.64 1.54 1r5xA1 LEU 8 HG -0.76 0.00 -0.06 -0.04 1.64 0.78 1r5xA1 LEU 8 HD13 0.03 0.00 -0.03 -0.04 0.93 0.90 1r5xA1 LEU 8 HD23 -0.77 -0.01 -0.09 -0.04 0.89 -0.01 1r5xA1 LYS 9 H -0.09 0.57 -0.13 -0.55 8.42 8.21 1r5xA1 LYS 9 HA -0.06 0.02 0.38 -0.75 4.32 3.90 1r5xA1 LYS 9 HB2 -0.04 -0.01 0.08 -0.04 1.87 1.86 1r5xA1 LYS 9 HB3 -0.05 0.08 0.16 -0.04 1.79 1.94 1r5xA1 LYS 9 HG2 -0.04 0.02 -0.28 -0.04 1.46 1.12 1r5xA1 LYS 9 HG3 -0.03 -0.02 -0.01 -0.04 1.46 1.35 1r5xA1 LYS 9 HD2 -0.02 -0.02 -0.03 -0.04 1.69 1.58 1r5xA1 LYS 9 HD3 -0.03 -0.02 -0.02 -0.04 1.68 1.57 1r5xA1 LYS 9 HE2 -0.03 0.01 -0.06 -0.04 2.99 2.88 1r5xA1 LYS 9 HE3 -0.02 0.00 -0.03 -0.04 2.99 2.90 1r5xA1 THR 10 H -0.06 0.57 -0.18 -0.55 8.28 8.05 1r5xA1 THR 10 HA -0.06 0.00 0.36 -0.75 4.39 3.94 1r5xA1 THR 10 HB -0.03 0.10 0.07 -0.04 4.32 4.42 1r5xA1 THR 10 HG23 0.03 -0.02 -0.11 -0.04 1.22 1.08 1r5xA1 ILE 11 H -0.10 0.52 -0.32 -0.55 8.25 7.79 1r5xA1 ILE 11 HA -0.12 0.00 0.36 -0.75 4.18 3.67 1r5xA1 ILE 11 HB -0.16 0.15 0.12 -0.04 1.89 1.95 1r5xA1 ILE 11 HG12 0.04 -0.06 -0.11 -0.04 1.49 1.32 1r5xA1 ILE 11 HG13 -0.08 0.27 -0.04 -0.04 1.21 1.32 1r5xA1 ILE 11 HG23 0.03 -0.02 -0.26 -0.04 0.93 0.64 1r5xA1 ILE 11 HD13 -0.13 -0.03 -0.19 -0.04 0.88 0.49 1r5xA1 LEU 12 H -0.11 0.62 -0.08 -0.55 8.37 8.25 1r5xA1 LEU 12 HA -0.03 -0.00 0.33 -0.75 4.35 3.89 1r5xA1 LEU 12 HB2 -0.05 0.03 0.11 -0.04 1.64 1.69 1r5xA1 LEU 12 HB3 0.01 0.18 0.03 -0.04 1.64 1.82 1r5xA1 LEU 12 HG -0.12 0.16 -0.04 -0.04 1.64 1.60 1r5xA1 LEU 12 HD13 0.04 -0.03 -0.30 -0.04 0.93 0.60 1r5xA1 LEU 12 HD23 0.08 -0.01 -0.20 -0.04 0.89 0.71 1r5xA1 GLU 13 H -0.11 0.55 -0.19 -0.55 8.60 8.31 1r5xA1 GLU 13 HA -0.10 0.04 0.43 -0.75 4.29 3.90 1r5xA1 GLU 13 HB2 -0.10 0.06 0.06 -0.04 2.09 2.07 1r5xA1 GLU 13 HB3 -0.08 -0.05 0.02 -0.04 1.99 1.84 1r5xA1 GLU 13 HG2 -0.05 -0.06 0.01 -0.04 2.34 2.19 1r5xA1 GLU 13 HG3 -0.07 0.59 0.10 -0.04 2.34 2.92 1r5xA1 ALA 14 H -0.26 0.55 -0.21 -0.55 8.40 7.93 1r5xA1 ALA 14 HA -0.26 0.01 0.41 -0.75 4.34 3.75 1r5xA1 ALA 14 HB3 -0.80 0.01 0.06 -0.04 1.41 0.64 1r5xA1 ALA 15 H -0.40 0.58 -0.22 -0.55 8.40 7.82 1r5xA1 ALA 15 HA -0.19 -0.04 0.37 -0.75 4.34 3.73 1r5xA1 ALA 15 HB3 -0.23 0.03 -0.01 -0.04 1.41 1.16 1r5xA1 LYS 16 H -0.35 0.53 -0.16 -0.55 8.42 7.88 1r5xA1 LYS 16 HA -0.47 -0.00 0.38 -0.75 4.32 3.47 1r5xA1 LYS 16 HB2 -0.14 0.10 0.17 -0.04 1.87 1.96 1r5xA1 LYS 16 HB3 -0.08 -0.06 -0.02 -0.04 1.79 1.59 1r5xA1 LYS 16 HG2 0.05 -0.02 0.02 -0.04 1.46 1.47 1r5xA1 LYS 16 HG3 -0.09 0.22 0.10 -0.04 1.46 1.65 1r5xA1 LYS 16 HD2 -0.04 -0.06 -0.03 -0.04 1.69 1.51 1r5xA1 LYS 16 HD3 -0.02 -0.07 -0.01 -0.04 1.68 1.53 1r5xA1 LYS 16 HE2 0.01 0.05 -0.01 -0.04 2.99 3.01 1r5xA1 LYS 16 HE3 0.03 0.23 0.00 -0.04 2.99 3.21 1r5xA1 SER 17 H -0.17 0.44 -0.24 -0.55 8.46 7.95 1r5xA1 SER 17 HA -0.03 0.02 0.45 -0.75 4.49 4.18 1r5xA1 SER 17 HB2 -0.10 0.07 0.10 -0.04 3.95 3.99 1r5xA1 SER 17 HB3 -0.04 -0.08 0.02 -0.04 3.93 3.79 1r5xA1 ALA 18 H -0.10 0.37 -0.27 -0.55 8.40 7.86 1r5xA1 ALA 18 HA 0.04 -0.01 0.46 -0.75 4.34 4.08 1r5xA1 ALA 18 HB3 0.10 -0.02 -0.12 -0.04 1.41 1.32 1r5xA1 HIS 19 H 0.02 0.30 -0.32 -0.55 8.41 7.86 1r5xA1 HIS 19 HA 0.11 -0.02 0.30 -0.75 4.63 4.27 1r5xA1 HIS 19 HB2 -0.01 0.04 0.11 -0.04 3.26 3.37 1r5xA1 HIS 19 HB3 0.07 0.16 0.09 -0.04 3.20 3.47 1r5xA1 HIS 19 HD2 0.17 -0.02 -0.15 -0.04 6.97 6.93 1r5xA1 HIS 19 HE1 0.17 0.16 0.14 -0.04 7.75 8.18 1r5xA1 PRO 20 HA -0.93 0.01 0.34 -0.51 4.44 3.36 1r5xA1 PRO 20 HB2 -0.18 -0.03 0.14 -0.04 2.28 2.16 1r5xA1 PRO 20 HB3 -0.37 -0.00 0.13 -0.04 2.02 1.74 1r5xA1 PRO 20 HG2 -0.07 0.01 -0.01 -0.04 2.03 1.92 1r5xA1 PRO 20 HG3 -0.07 -0.03 0.09 -0.04 2.03 1.98 1r5xA1 PRO 20 HD2 -0.03 0.14 0.29 -0.04 3.68 4.03 1r5xA1 PRO 20 HD3 -0.04 0.05 0.26 -0.04 3.65 3.88 1r5xA1 ASP 21 H -0.02 0.67 0.14 -0.55 8.40 8.65 1r5xA1 ASP 21 HA 0.03 0.05 0.74 -0.75 4.63 4.68 1r5xA1 ASP 21 HB2 0.04 0.21 0.05 -0.04 2.71 2.98 1r5xA1 ASP 21 HB3 0.05 -0.07 0.11 -0.04 2.70 2.75 1r5xA1 GLU 22 H 0.09 0.06 0.14 -0.55 8.60 8.34 1r5xA1 GLU 22 HA 0.18 0.12 0.61 -0.75 4.29 4.44 1r5xA1 GLU 22 HB2 0.13 -0.07 0.10 -0.04 2.09 2.20 1r5xA1 GLU 22 HB3 0.20 0.09 0.10 -0.04 1.99 2.34 1r5xA1 GLU 22 HG2 0.19 0.04 -0.01 -0.04 2.34 2.52 1r5xA1 GLU 22 HG3 0.11 -0.08 0.08 -0.04 2.34 2.42 1r5xA1 PHE 23 H 0.25 0.08 0.21 -0.55 8.34 8.32 1r5xA1 PHE 23 HA 0.05 0.17 0.78 -0.75 4.62 4.87 1r5xA1 PHE 23 HB2 0.01 0.14 -0.07 -0.04 3.15 3.19 1r5xA1 PHE 23 HB3 0.00 -0.07 0.07 -0.04 3.06 3.02 1r5xA1 PHE 23 HD2 0.03 -0.01 -0.13 -0.04 7.28 7.13 1r5xA1 PHE 23 HE2 -0.10 -0.03 -0.17 -0.04 7.38 7.04 1r5xA1 PHE 23 HZ -0.34 -0.04 -0.20 -0.04 7.32 6.70 1r5xA1 ILE 24 H -0.34 0.26 0.20 -0.55 8.25 7.82 1r5xA1 ILE 24 HA -0.47 0.35 1.04 -0.75 4.18 4.34 1r5xA1 ILE 24 HB -0.08 -0.01 -0.08 -0.04 1.89 1.68 1r5xA1 ILE 24 HG12 -0.23 -0.02 -0.13 -0.04 1.49 1.08 1r5xA1 ILE 24 HG13 -0.16 0.14 0.20 -0.04 1.21 1.34 1r5xA1 ILE 24 HG23 -0.11 -0.01 0.01 -0.04 0.93 0.77 1r5xA1 ILE 24 HD13 -0.15 -0.02 -0.03 -0.04 0.88 0.64 1r5xA1 ALA 25 H -0.42 0.66 0.43 -0.55 8.40 8.52 1r5xA1 ALA 25 HA -0.34 0.05 0.65 -0.75 4.34 3.95 1r5xA1 ALA 25 HB3 -0.61 0.03 -0.09 -0.04 1.41 0.70 1r5xA1 LEU 26 H -0.22 0.75 0.37 -0.55 8.37 8.72 1r5xA1 LEU 26 HA -0.11 0.24 1.18 -0.75 4.35 4.90 1r5xA1 LEU 26 HB2 -0.08 -0.04 0.09 -0.04 1.64 1.56 1r5xA1 LEU 26 HB3 -0.03 0.07 0.12 -0.04 1.64 1.75 1r5xA1 LEU 26 HG -0.20 -0.06 -0.09 -0.04 1.64 1.25 1r5xA1 LEU 26 HD13 -0.02 -0.00 -0.06 -0.04 0.93 0.80 1r5xA1 LEU 26 HD23 -0.30 0.02 -0.02 -0.04 0.89 0.55 1r5xA1 LEU 27 H -0.02 0.80 0.31 -0.55 8.37 8.91 1r5xA1 LEU 27 HA -0.08 0.29 0.90 -0.75 4.35 4.71 1r5xA1 LEU 27 HB2 0.03 -0.06 -0.14 -0.04 1.64 1.43 1r5xA1 LEU 27 HB3 0.01 -0.05 -0.06 -0.04 1.64 1.50 1r5xA1 LEU 27 HG -0.04 -0.02 -0.47 -0.04 1.64 1.07 1r5xA1 LEU 27 HD13 0.00 0.02 -0.24 -0.04 0.93 0.67 1r5xA1 LEU 27 HD23 -0.06 0.01 -0.15 -0.04 0.89 0.65 1r5xA1 SER 28 H -0.16 0.49 0.35 -0.55 8.46 8.60 1r5xA1 SER 28 HA -0.81 -0.03 0.53 -0.75 4.49 3.43 1r5xA1 SER 28 HB2 -0.20 0.14 -0.18 -0.04 3.95 3.67 1r5xA1 SER 28 HB3 -0.22 -0.08 -0.11 -0.04 3.93 3.47 1r5xA1 GLY 29 H -0.90 0.43 0.23 -0.55 8.43 7.64 1r5xA1 GLY 29 HA2 -0.19 0.01 0.34 -0.51 4.01 3.66 1r5xA1 GLY 29 HA3 -0.17 0.22 0.67 -0.51 4.01 4.22 1r5xA1 SER 30 H 0.04 0.34 0.20 -0.55 8.46 8.49 1r5xA1 SER 30 HA 0.10 0.18 0.95 -0.75 4.49 4.96 1r5xA1 SER 30 HB2 0.03 0.03 0.06 -0.04 3.95 4.03 1r5xA1 SER 30 HB3 -0.00 0.01 -0.07 -0.04 3.93 3.82 1r5xA1 LYS 31 H 0.15 0.18 0.10 -0.55 8.42 8.30 1r5xA1 LYS 31 HA 0.06 0.07 0.35 -0.75 4.32 4.04 1r5xA1 LYS 31 HB2 0.04 0.20 0.24 -0.04 1.87 2.31 1r5xA1 LYS 31 HB3 0.02 0.06 0.17 -0.04 1.79 2.01 1r5xA1 LYS 31 HG2 0.03 0.04 0.00 -0.04 1.46 1.49 1r5xA1 LYS 31 HG3 0.04 -0.09 -0.26 -0.04 1.46 1.11 1r5xA1 LYS 31 HD2 0.02 0.01 -0.05 -0.04 1.69 1.63 1r5xA1 LYS 31 HD3 0.02 0.04 -0.01 -0.04 1.68 1.69 1r5xA1 LYS 31 HE2 0.02 0.01 -0.01 -0.04 2.99 2.96 1r5xA1 LYS 31 HE3 0.02 -0.02 -0.04 -0.04 2.99 2.91 1r5xA1 ASP 32 H 0.02 0.16 0.16 -0.55 8.40 8.19 1r5xA1 ASP 32 HA -0.08 0.21 0.81 -0.75 4.63 4.82 1r5xA1 ASP 32 HB2 -0.01 -0.02 -0.01 -0.04 2.71 2.63 1r5xA1 ASP 32 HB3 -0.04 0.04 -0.22 -0.04 2.70 2.45 1r5xA1 VAL 33 H 0.09 0.30 -0.27 -0.55 8.24 7.81 1r5xA1 VAL 33 HA -0.00 0.35 1.00 -0.75 4.13 4.73 1r5xA1 VAL 33 HB 0.03 -0.00 0.07 -0.04 2.12 2.17 1r5xA1 VAL 33 HG13 -0.00 -0.03 -0.31 -0.04 0.97 0.59 1r5xA1 VAL 33 HG23 0.00 -0.01 -0.21 -0.04 0.95 0.69 1r5xA1 MET 34 H -0.01 0.82 0.36 -0.55 8.47 9.09 1r5xA1 MET 34 HA 0.09 0.12 0.58 -0.75 4.52 4.56 1r5xA1 MET 34 HB2 -0.05 -0.02 0.23 -0.04 2.15 2.27 1r5xA1 MET 34 HB3 -0.04 0.01 0.04 -0.04 2.03 2.00 1r5xA1 MET 34 HG2 0.22 -0.01 -0.12 -0.04 2.63 2.68 1r5xA1 MET 34 HG3 -0.06 0.03 -0.15 -0.04 2.56 2.34 1r5xA1 MET 34 HE3 -0.49 0.01 -0.20 -0.04 2.10 1.38 1r5xA1 ASP 35 H -0.07 0.30 0.50 -0.55 8.40 8.58 1r5xA1 ASP 35 HA -0.04 0.05 0.75 -0.75 4.63 4.64 1r5xA1 ASP 35 HB2 -0.03 -0.01 0.18 -0.04 2.71 2.81 1r5xA1 ASP 35 HB3 -0.02 -0.04 -0.09 -0.04 2.70 2.50 1r5xA1 GLU 36 H -0.10 0.49 0.29 -0.55 8.60 8.72 1r5xA1 GLU 36 HA -0.05 0.21 1.01 -0.75 4.29 4.71 1r5xA1 GLU 36 HB2 -0.18 -0.17 -0.23 -0.04 2.09 1.48 1r5xA1 GLU 36 HB3 -0.09 0.11 -0.15 -0.04 1.99 1.81 1r5xA1 GLU 36 HG2 -0.07 0.10 -0.20 -0.04 2.34 2.12 1r5xA1 GLU 36 HG3 -0.14 -0.16 -0.33 -0.04 2.34 1.67 1r5xA1 LEU 37 H -0.00 0.24 0.11 -0.55 8.37 8.17 1r5xA1 LEU 37 HA -0.08 0.29 0.90 -0.75 4.35 4.70 1r5xA1 LEU 37 HB2 0.01 -0.05 -0.09 -0.04 1.64 1.46 1r5xA1 LEU 37 HB3 0.13 -0.02 0.05 -0.04 1.64 1.76 1r5xA1 LEU 37 HG -0.37 0.00 -0.21 -0.04 1.64 1.01 1r5xA1 LEU 37 HD13 -0.07 0.05 -0.08 -0.04 0.93 0.79 1r5xA1 LEU 37 HD23 0.12 -0.00 -0.17 -0.04 0.89 0.80 1r5xA1 ILE 38 H -0.13 0.76 0.18 -0.55 8.25 8.52 1r5xA1 ILE 38 HA 0.06 0.15 0.94 -0.75 4.18 4.58 1r5xA1 ILE 38 HB -0.06 -0.06 0.02 -0.04 1.89 1.75 1r5xA1 ILE 38 HG12 -0.02 0.03 -0.24 -0.04 1.49 1.22 1r5xA1 ILE 38 HG13 -0.06 -0.09 -0.54 -0.04 1.21 0.48 1r5xA1 ILE 38 HG23 0.01 0.03 -0.23 -0.04 0.93 0.69 1r5xA1 ILE 38 HD13 -0.05 0.01 -0.22 -0.04 0.88 0.59 1r5xA1 PHE 39 H 0.33 0.15 0.09 -0.55 8.34 8.36 1r5xA1 PHE 39 HA -0.00 0.11 0.82 -0.75 4.62 4.79 1r5xA1 PHE 39 HB2 0.02 -0.03 0.09 -0.04 3.15 3.18 1r5xA1 PHE 39 HB3 0.03 0.13 0.03 -0.04 3.06 3.20 1r5xA1 PHE 39 HD2 0.08 0.03 -0.03 -0.04 7.28 7.32 1r5xA1 PHE 39 HE2 0.17 0.00 -0.08 -0.04 7.38 7.43 1r5xA1 PHE 39 HZ 0.02 0.01 -0.09 -0.04 7.32 7.22 1r5xA1 LEU 40 H 0.04 0.18 0.24 -0.55 8.37 8.28 1r5xA1 LEU 40 HA 0.00 0.11 0.54 -0.75 4.35 4.26 1r5xA1 LEU 40 HB2 -0.01 0.01 0.09 -0.04 1.64 1.69 1r5xA1 LEU 40 HB3 -0.04 0.05 0.05 -0.04 1.64 1.66 1r5xA1 LEU 40 HG -0.14 0.02 0.10 -0.04 1.64 1.58 1r5xA1 LEU 40 HD13 -0.15 -0.00 -0.07 -0.04 0.93 0.66 1r5xA1 LEU 40 HD23 -0.15 -0.00 -0.11 -0.04 0.89 0.59 1r5xA1 PRO 41 HA 0.03 0.11 0.23 -0.51 4.44 4.30 1r5xA1 PRO 41 HB2 0.02 0.02 0.08 -0.04 2.28 2.36 1r5xA1 PRO 41 HB3 0.02 0.04 0.09 -0.04 2.02 2.13 1r5xA1 PRO 41 HG2 0.01 0.03 0.06 -0.04 2.03 2.09 1r5xA1 PRO 41 HG3 0.02 0.04 0.08 -0.04 2.03 2.13 1r5xA1 PRO 41 HD2 -0.01 0.09 0.13 -0.04 3.68 3.85 1r5xA1 PRO 41 HD3 0.01 0.17 0.24 -0.04 3.65 4.03 1r5xA1 MET 60 HA 0.00 -0.10 0.21 -0.75 4.52 3.87 1r5xA1 MET 60 HB2 -0.01 0.01 -0.04 -0.04 2.15 2.07 1r5xA1 MET 60 HB3 -0.03 -0.00 0.01 -0.04 2.03 1.96 1r5xA1 MET 60 HG2 -0.01 -0.03 0.05 -0.04 2.63 2.60 1r5xA1 MET 60 HG3 -0.00 0.00 0.03 -0.04 2.56 2.55 1r5xA1 MET 60 HE3 -0.04 -0.00 -0.00 -0.04 2.10 2.01 1r5xA1 LYS 61 H -0.00 0.03 0.12 -0.55 8.42 8.01 1r5xA1 LYS 61 HA 0.06 0.09 0.54 -0.75 4.32 4.26 1r5xA1 LYS 61 HB2 0.05 -0.03 0.14 -0.04 1.87 1.98 1r5xA1 LYS 61 HB3 0.19 0.02 -0.00 -0.04 1.79 1.95 1r5xA1 LYS 61 HG2 0.07 0.05 0.04 -0.04 1.46 1.57 1r5xA1 LYS 61 HG3 0.05 -0.03 0.08 -0.04 1.46 1.52 1r5xA1 LYS 61 HD2 0.13 -0.02 0.06 -0.04 1.69 1.81 1r5xA1 LYS 61 HD3 0.15 0.02 0.02 -0.04 1.68 1.83 1r5xA1 LYS 61 HE2 0.07 -0.02 0.03 -0.04 2.99 3.03 1r5xA1 LYS 61 HE3 0.06 0.02 0.02 -0.04 2.99 3.05 1r5xA1 VAL 62 H 0.11 0.18 0.20 -0.55 8.24 8.18 1r5xA1 VAL 62 HA 0.02 0.24 1.02 -0.75 4.13 4.66 1r5xA1 VAL 62 HB 0.14 -0.05 0.19 -0.04 2.12 2.36 1r5xA1 VAL 62 HG13 0.20 -0.00 -0.10 -0.04 0.97 1.04 1r5xA1 VAL 62 HG23 0.12 0.05 -0.06 -0.04 0.95 1.01 1r5xA1 PHE 63 H 0.09 0.42 0.19 -0.55 8.34 8.48 1r5xA1 PHE 63 HA 0.07 0.05 0.55 -0.75 4.62 4.53 1r5xA1 PHE 63 HB2 -0.04 -0.00 -0.27 -0.04 3.15 2.80 1r5xA1 PHE 63 HB3 -0.05 -0.02 -0.09 -0.04 3.06 2.86 1r5xA1 PHE 63 HD2 -0.06 -0.01 -0.34 -0.04 7.28 6.83 1r5xA1 PHE 63 HE2 -0.04 0.00 -0.34 -0.04 7.38 6.97 1r5xA1 PHE 63 HZ -0.02 -0.05 -0.41 -0.04 7.32 6.79 1r5xA1 GLY 64 H 0.13 0.27 0.04 -0.55 8.43 8.32 1r5xA1 GLY 64 HA2 -0.02 0.48 0.39 -0.51 4.01 4.35 1r5xA1 GLY 64 HA3 -0.11 0.45 0.75 -0.51 4.01 4.58 1r5xA1 THR 65 H -0.13 0.44 0.43 -0.55 8.28 8.48 1r5xA1 THR 65 HA -0.02 0.16 1.24 -0.75 4.39 5.02 1r5xA1 THR 65 HB 0.01 0.03 0.18 -0.04 4.32 4.51 1r5xA1 THR 65 HG23 0.14 0.05 -0.11 -0.04 1.22 1.26 1r5xA1 VAL 66 H -0.06 0.61 0.39 -0.55 8.24 8.63 1r5xA1 VAL 66 HA 0.12 0.31 0.88 -0.75 4.13 4.68 1r5xA1 VAL 66 HB -0.00 -0.03 -0.20 -0.04 2.12 1.84 1r5xA1 VAL 66 HG13 -0.14 0.01 -0.19 -0.04 0.97 0.60 1r5xA1 VAL 66 HG23 0.09 -0.01 -0.16 -0.04 0.95 0.84 1r5xA1 HIS 67 H 0.17 0.58 0.36 -0.55 8.41 8.98 1r5xA1 HIS 67 HA -0.17 0.35 0.66 -0.75 4.63 4.72 1r5xA1 HIS 67 HB2 -0.05 0.08 0.30 -0.04 3.26 3.55 1r5xA1 HIS 67 HB3 -0.05 -0.05 -0.10 -0.04 3.20 2.96 1r5xA1 HIS 67 HD2 0.12 0.02 -0.02 -0.04 6.97 7.05 1r5xA1 HIS 67 HE1 0.16 -0.04 -0.09 -0.04 7.75 7.73 1r5xA1 SER 68 H 0.09 0.30 0.37 -0.55 8.46 8.67 1r5xA1 SER 68 HA -0.11 0.30 1.29 -0.75 4.49 5.22 1r5xA1 SER 68 HB2 0.40 0.08 0.06 -0.04 3.95 4.45 1r5xA1 SER 68 HB3 0.24 -0.06 -0.02 -0.04 3.93 4.05 1r5xA1 HIS 69 H 0.23 0.59 0.45 -0.55 8.41 9.14 1r5xA1 HIS 69 HA 0.10 0.14 0.88 -0.75 4.63 5.00 1r5xA1 HIS 69 HB2 0.07 0.12 0.26 -0.04 3.26 3.68 1r5xA1 HIS 69 HB3 0.07 -0.13 0.13 -0.04 3.20 3.22 1r5xA1 HIS 69 HD2 0.01 0.24 -0.08 -0.04 6.97 7.10 1r5xA1 HIS 69 HE1 0.07 0.11 -0.16 -0.04 7.75 7.73 1r5xA1 PRO 70 HA 0.53 0.09 0.45 -0.51 4.44 5.00 1r5xA1 PRO 70 HB2 0.09 -0.02 0.16 -0.04 2.28 2.47 1r5xA1 PRO 70 HB3 0.11 0.14 0.04 -0.04 2.02 2.28 1r5xA1 PRO 70 HG2 0.06 -0.04 0.01 -0.04 2.03 2.02 1r5xA1 PRO 70 HG3 0.05 0.12 0.09 -0.04 2.03 2.25 1r5xA1 PRO 70 HD2 0.13 0.05 0.23 -0.04 3.68 4.05 1r5xA1 PRO 70 HD3 0.18 0.17 0.02 -0.04 3.65 3.99 1r5xA1 SER 71 H 0.15 0.10 -0.50 -0.55 8.46 7.67 1r5xA1 SER 71 HA -0.04 0.25 0.94 -0.75 4.49 4.90 1r5xA1 SER 71 HB2 -0.00 0.02 0.07 -0.04 3.95 4.00 1r5xA1 SER 71 HB3 -0.01 0.03 -0.03 -0.04 3.93 3.88 1r5xA1 PRO 72 HA 0.07 0.39 0.39 -0.51 4.44 4.78 1r5xA1 PRO 72 HB2 0.04 -0.04 0.09 -0.04 2.28 2.32 1r5xA1 PRO 72 HB3 0.06 0.05 0.16 -0.04 2.02 2.25 1r5xA1 PRO 72 HG2 0.02 0.00 0.06 -0.04 2.03 2.07 1r5xA1 PRO 72 HG3 0.17 0.06 -0.03 -0.04 2.03 2.19 1r5xA1 PRO 72 HD2 -0.01 0.08 0.16 -0.04 3.68 3.86 1r5xA1 PRO 72 HD3 -0.09 0.17 0.24 -0.04 3.65 3.93 1r5xA1 SER 73 H 0.09 0.36 -0.55 -0.55 8.46 7.82 1r5xA1 SER 73 HA 0.08 0.17 1.01 -0.75 4.49 5.00 1r5xA1 SER 73 HB2 0.06 0.02 -0.01 -0.04 3.95 3.97 1r5xA1 SER 73 HB3 0.06 -0.04 -0.07 -0.04 3.93 3.84 1r5xA1 CYS 74 H 0.12 0.15 0.07 -0.55 8.50 8.28 1r5xA1 CYS 74 HA 0.16 0.22 0.61 -0.75 4.58 4.82 1r5xA1 CYS 74 HB2 0.12 -0.03 -0.05 -0.04 2.97 2.97 1r5xA1 CYS 74 HB3 0.24 -0.02 -0.02 -0.04 2.97 3.12 1r5xA1 ARG 75 H 0.15 -0.04 -0.22 -0.55 8.46 7.79 1r5xA1 ARG 75 HA 0.12 0.11 0.40 -0.75 4.34 4.21 1r5xA1 ARG 75 HB2 0.07 -0.06 0.00 -0.04 1.90 1.87 1r5xA1 ARG 75 HB3 0.04 0.11 -0.05 -0.04 1.80 1.86 1r5xA1 ARG 75 HG2 0.09 -0.10 0.02 -0.04 1.67 1.63 1r5xA1 ARG 75 HG3 0.05 -0.00 -0.00 -0.04 1.67 1.67 1r5xA1 ARG 75 HD2 0.07 -0.02 -0.01 -0.04 3.22 3.22 1r5xA1 ARG 75 HD3 0.07 0.07 0.02 -0.04 3.22 3.34 1r5xA1 PRO 76 HA 0.05 0.01 0.37 -0.51 4.44 4.36 1r5xA1 PRO 76 HB2 -0.19 -0.00 -0.02 -0.04 2.28 2.03 1r5xA1 PRO 76 HB3 -0.30 -0.01 -0.02 -0.04 2.02 1.64 1r5xA1 PRO 76 HG2 -0.65 0.10 0.04 -0.04 2.03 1.48 1r5xA1 PRO 76 HG3 -0.95 0.09 0.00 -0.04 2.03 1.13 1r5xA1 PRO 76 HD2 -0.14 0.05 0.16 -0.04 3.68 3.72 1r5xA1 PRO 76 HD3 -0.25 0.16 0.22 -0.04 3.65 3.74 1r5xA1 SER 77 H 0.04 0.05 0.15 -0.55 8.46 8.15 1r5xA1 SER 77 HA -0.04 0.24 0.69 -0.75 4.49 4.62 1r5xA1 SER 77 HB2 -0.05 -0.03 0.15 -0.04 3.95 3.97 1r5xA1 SER 77 HB3 -0.04 0.17 0.08 -0.04 3.93 4.10 1r5xA1 GLU 78 H -0.06 0.19 0.13 -0.55 8.60 8.32 1r5xA1 GLU 78 HA -0.08 0.13 0.33 -0.75 4.29 3.92 1r5xA1 GLU 78 HB2 -0.05 -0.06 0.12 -0.04 2.09 2.06 1r5xA1 GLU 78 HB3 -0.05 0.06 0.02 -0.04 1.99 1.97 1r5xA1 GLU 78 HG2 -0.04 0.06 0.05 -0.04 2.34 2.36 1r5xA1 GLU 78 HG3 -0.04 -0.02 0.12 -0.04 2.34 2.35 1r5xA1 GLU 79 H -0.07 0.07 -0.17 -0.55 8.60 7.89 1r5xA1 GLU 79 HA -0.09 0.11 0.38 -0.75 4.29 3.93 1r5xA1 GLU 79 HB2 -0.05 -0.03 0.03 -0.04 2.09 2.00 1r5xA1 GLU 79 HB3 -0.07 0.07 -0.02 -0.04 1.99 1.93 1r5xA1 GLU 79 HG2 -0.04 0.04 0.01 -0.04 2.34 2.31 1r5xA1 GLU 79 HG3 -0.04 -0.08 0.05 -0.04 2.34 2.23 1r5xA1 ASP 80 H -0.15 0.03 -0.27 -0.55 8.40 7.47 1r5xA1 ASP 80 HA -0.39 0.04 0.33 -0.75 4.63 3.86 1r5xA1 ASP 80 HB2 -0.35 0.16 0.11 -0.04 2.71 2.59 1r5xA1 ASP 80 HB3 -0.78 0.09 -0.03 -0.04 2.70 1.94 1r5xA1 LEU 81 H -0.35 0.46 -0.35 -0.55 8.37 7.59 1r5xA1 LEU 81 HA -0.48 0.04 0.30 -0.75 4.35 3.46 1r5xA1 LEU 81 HB2 -0.15 0.18 0.05 -0.04 1.64 1.68 1r5xA1 LEU 81 HB3 -0.13 -0.02 0.00 -0.04 1.64 1.46 1r5xA1 LEU 81 HG -0.21 0.17 -0.11 -0.04 1.64 1.45 1r5xA1 LEU 81 HD13 -0.08 -0.02 -0.06 -0.04 0.93 0.73 1r5xA1 LEU 81 HD23 -0.17 -0.00 -0.10 -0.04 0.89 0.58 1r5xA1 SER 82 H -0.20 0.42 -0.38 -0.55 8.46 7.75 1r5xA1 SER 82 HA -0.07 0.07 0.55 -0.75 4.49 4.29 1r5xA1 SER 82 HB2 -0.07 -0.05 0.08 -0.04 3.95 3.87 1r5xA1 SER 82 HB3 -0.08 0.14 0.15 -0.04 3.93 4.09 1r5xA1 LEU 83 H -0.21 0.33 -0.05 -0.55 8.37 7.89 1r5xA1 LEU 83 HA 0.04 0.03 0.45 -0.75 4.35 4.11 1r5xA1 LEU 83 HB2 -0.11 -0.06 0.04 -0.04 1.64 1.47 1r5xA1 LEU 83 HB3 -0.17 0.11 0.16 -0.04 1.64 1.70 1r5xA1 LEU 83 HG 0.17 0.02 -0.22 -0.04 1.64 1.57 1r5xA1 LEU 83 HD13 -0.02 -0.01 0.01 -0.04 0.93 0.87 1r5xA1 LEU 83 HD23 -0.14 -0.01 -0.08 -0.04 0.89 0.62 1r5xA1 PHE 84 H -0.21 0.58 -0.14 -0.55 8.34 8.02 1r5xA1 PHE 84 HA -1.14 0.03 0.27 -0.75 4.62 3.03 1r5xA1 PHE 84 HB2 -0.21 0.15 0.01 -0.04 3.15 3.07 1r5xA1 PHE 84 HB3 -0.41 -0.05 -0.09 -0.04 3.06 2.47 1r5xA1 PHE 84 HD2 -0.22 -0.06 -0.17 -0.04 7.28 6.79 1r5xA1 PHE 84 HE2 -0.12 -0.02 -0.13 -0.04 7.38 7.07 1r5xA1 PHE 84 HZ 0.05 0.00 -0.17 -0.04 7.32 7.17 1r5xA1 THR 85 H 0.02 0.24 -0.60 -0.55 8.28 7.39 1r5xA1 THR 85 HA 0.06 0.09 0.56 -0.75 4.39 4.35 1r5xA1 THR 85 HB 0.01 -0.09 0.14 -0.04 4.32 4.34 1r5xA1 THR 85 HG23 0.01 0.04 0.05 -0.04 1.22 1.28 1r5xA1 ARG 86 H 0.14 0.34 -0.36 -0.55 8.46 8.04 1r5xA1 ARG 86 HA -0.07 0.23 1.17 -0.75 4.34 4.92 1r5xA1 ARG 86 HB2 0.28 0.06 0.09 -0.04 1.90 2.30 1r5xA1 ARG 86 HB3 -0.29 -0.07 0.00 -0.04 1.80 1.41 1r5xA1 ARG 86 HG2 -0.02 0.01 -0.12 -0.04 1.67 1.50 1r5xA1 ARG 86 HG3 0.05 0.10 -0.16 -0.04 1.67 1.62 1r5xA1 ARG 86 HD2 0.15 -0.00 -0.03 -0.04 3.22 3.30 1r5xA1 ARG 86 HD3 0.05 -0.04 -0.02 -0.04 3.22 3.17 1r5xA1 PHE 87 H 0.45 0.27 0.02 -0.55 8.34 8.52 1r5xA1 PHE 87 HA 0.09 0.19 1.19 -0.75 4.62 5.34 1r5xA1 PHE 87 HB2 0.13 -0.00 0.08 -0.04 3.15 3.32 1r5xA1 PHE 87 HB3 0.07 -0.02 -0.05 -0.04 3.06 3.03 1r5xA1 PHE 87 HD2 0.05 0.02 -0.03 -0.04 7.28 7.27 1r5xA1 PHE 87 HE2 0.02 -0.01 -0.03 -0.04 7.38 7.31 1r5xA1 PHE 87 HZ 0.01 -0.02 -0.03 -0.04 7.32 7.24 1r5xA1 GLY 88 H 0.10 0.13 0.01 -0.55 8.43 8.12 1r5xA1 GLY 88 HA2 0.10 0.05 0.30 -0.51 4.01 3.95 1r5xA1 GLY 88 HA3 0.11 0.01 -0.20 -0.51 4.01 3.41 1r5xA1 LYS 89 H 0.06 0.26 0.28 -0.55 8.42 8.46 1r5xA1 LYS 89 HA -0.02 0.15 0.83 -0.75 4.32 4.53 1r5xA1 LYS 89 HB2 -0.28 0.02 0.12 -0.04 1.87 1.70 1r5xA1 LYS 89 HB3 -0.34 -0.08 0.13 -0.04 1.79 1.46 1r5xA1 LYS 89 HG2 -0.04 0.02 -0.02 -0.04 1.46 1.37 1r5xA1 LYS 89 HG3 -0.01 -0.02 -0.01 -0.04 1.46 1.38 1r5xA1 LYS 89 HD2 -0.04 0.01 0.03 -0.04 1.69 1.65 1r5xA1 LYS 89 HD3 -0.11 -0.03 0.03 -0.04 1.68 1.53 1r5xA1 LYS 89 HE2 -0.02 0.00 -0.00 -0.04 2.99 2.93 1r5xA1 LYS 89 HE3 -0.00 0.01 0.00 -0.04 2.99 2.96 1r5xA1 TYR 90 H 0.00 0.55 0.33 -0.55 8.29 8.62 1r5xA1 TYR 90 HA -0.13 0.25 1.00 -0.75 4.56 4.92 1r5xA1 TYR 90 HB2 -0.08 -0.04 -0.02 -0.04 3.06 2.87 1r5xA1 TYR 90 HB3 -0.06 -0.02 -0.09 -0.04 2.98 2.77 1r5xA1 TYR 90 HD2 -0.06 0.10 -0.02 -0.04 7.15 7.13 1r5xA1 TYR 90 HE2 -0.13 0.02 -0.04 -0.04 6.85 6.65 1r5xA1 HIS 91 H -0.04 0.54 0.30 -0.55 8.41 8.65 1r5xA1 HIS 91 HA -0.04 0.25 1.06 -0.75 4.63 5.14 1r5xA1 HIS 91 HB2 -1.07 -0.02 0.03 -0.04 3.26 2.16 1r5xA1 HIS 91 HB3 -0.77 -0.01 -0.08 -0.04 3.20 2.30 1r5xA1 HIS 91 HD2 -0.24 -0.02 -0.49 -0.04 6.97 6.18 1r5xA1 HIS 91 HE1 0.17 0.04 -0.11 -0.04 7.75 7.81 1r5xA1 ILE 92 H 0.10 0.70 0.40 -0.55 8.25 8.91 1r5xA1 ILE 92 HA 0.24 0.28 1.12 -0.75 4.18 5.06 1r5xA1 ILE 92 HB 0.08 -0.03 0.14 -0.04 1.89 2.04 1r5xA1 ILE 92 HG12 0.28 0.02 -0.14 -0.04 1.49 1.61 1r5xA1 ILE 92 HG13 0.11 -0.06 -0.20 -0.04 1.21 1.02 1r5xA1 ILE 92 HG23 0.19 -0.01 -0.22 -0.04 0.93 0.85 1r5xA1 ILE 92 HD13 -0.13 -0.01 -0.15 -0.04 0.88 0.54 1r5xA1 ILE 93 H 0.31 0.68 0.43 -0.55 8.25 9.11 1r5xA1 ILE 93 HA 0.03 0.31 1.05 -0.75 4.18 4.82 1r5xA1 ILE 93 HB 0.38 -0.01 0.16 -0.04 1.89 2.37 1r5xA1 ILE 93 HG12 0.36 0.04 -0.17 -0.04 1.49 1.68 1r5xA1 ILE 93 HG13 0.54 -0.01 -0.32 -0.04 1.21 1.37 1r5xA1 ILE 93 HG23 -0.24 0.01 -0.17 -0.04 0.93 0.49 1r5xA1 ILE 93 HD13 0.25 0.02 -0.18 -0.04 0.88 0.93 1r5xA1 VAL 94 H 0.00 0.53 0.37 -0.55 8.24 8.60 1r5xA1 VAL 94 HA 0.25 0.27 1.07 -0.75 4.13 4.97 1r5xA1 VAL 94 HB 0.21 -0.05 -0.00 -0.04 2.12 2.24 1r5xA1 VAL 94 HG13 0.32 0.01 -0.15 -0.04 0.97 1.10 1r5xA1 VAL 94 HG23 0.15 -0.02 -0.25 -0.04 0.95 0.78 1r5xA1 CYS 95 H 0.13 0.74 0.34 -0.55 8.50 9.16 1r5xA1 CYS 95 HA 0.12 0.20 1.09 -0.75 4.58 5.25 1r5xA1 CYS 95 HB2 0.09 0.36 0.23 -0.04 2.97 3.61 1r5xA1 CYS 95 HB3 0.12 0.06 -0.25 -0.04 2.97 2.86 1r5xA1 TYR 96 H -0.08 0.41 0.01 -0.55 8.29 8.08 1r5xA1 TYR 96 HA -1.26 -0.01 0.30 -0.75 4.56 2.84 1r5xA1 TYR 96 HB2 -0.22 0.10 -0.20 -0.04 3.06 2.70 1r5xA1 TYR 96 HB3 -0.14 -0.13 -0.36 -0.04 2.98 2.31 1r5xA1 TYR 96 HD2 -0.24 0.00 -0.18 -0.04 7.15 6.69 1r5xA1 TYR 96 HE2 -0.16 -0.01 -0.01 -0.04 6.85 6.62 1r5xA1 PRO 97 HA -1.52 0.08 0.28 -0.51 4.44 2.78 1r5xA1 PRO 97 HB2 -0.42 0.04 0.10 -0.04 2.28 1.96 1r5xA1 PRO 97 HB3 -0.80 0.03 0.08 -0.04 2.02 1.29 1r5xA1 PRO 97 HG2 -0.17 -0.09 -0.06 -0.04 2.03 1.67 1r5xA1 PRO 97 HG3 -0.14 0.02 0.04 -0.04 2.03 1.91 1r5xA1 PRO 97 HD2 -0.10 0.09 0.32 -0.04 3.68 3.95 1r5xA1 PRO 97 HD3 -0.06 0.10 0.12 -0.04 3.65 3.78 1r5xA1 TYR 98 H -0.37 0.59 0.17 -0.55 8.29 8.12 1r5xA1 TYR 98 HA 0.03 0.12 0.29 -0.75 4.56 4.24 1r5xA1 TYR 98 HB2 -0.08 0.13 0.16 -0.04 3.06 3.23 1r5xA1 TYR 98 HB3 -0.02 -0.03 0.11 -0.04 2.98 3.00 1r5xA1 TYR 98 HD2 -0.07 0.06 -0.33 -0.04 7.15 6.77 1r5xA1 TYR 98 HE2 -0.04 0.01 -0.18 -0.04 6.85 6.59 1r5xA1 ASP 99 H 0.00 0.03 -0.11 -0.55 8.40 7.77 1r5xA1 ASP 99 HA 0.04 0.24 0.68 -0.75 4.63 4.83 1r5xA1 ASP 99 HB2 0.02 -0.09 0.14 -0.04 2.71 2.73 1r5xA1 ASP 99 HB3 -0.02 0.12 -0.02 -0.04 2.70 2.74 1r5xA1 GLU 100 H 0.07 0.17 0.10 -0.55 8.60 8.39 1r5xA1 GLU 100 HA 0.24 0.14 0.34 -0.75 4.29 4.26 1r5xA1 GLU 100 HB2 0.09 0.00 0.05 -0.04 2.09 2.19 1r5xA1 GLU 100 HB3 0.17 0.03 0.13 -0.04 1.99 2.28 1r5xA1 GLU 100 HG2 0.07 0.03 0.01 -0.04 2.34 2.41 1r5xA1 GLU 100 HG3 0.06 -0.03 0.07 -0.04 2.34 2.40 1r5xA1 ASN 101 H 0.08 0.01 -0.58 -0.55 8.53 7.49 1r5xA1 ASN 101 HA -0.06 0.26 0.93 -0.75 4.76 5.14 1r5xA1 ASN 101 HB2 -0.00 -0.02 0.01 -0.04 2.88 2.82 1r5xA1 ASN 101 HB3 -0.04 0.04 0.17 -0.04 2.79 2.92 1r5xA1 ASN 101 HD21 0.01 0.01 -0.05 -0.04 7.03 6.95 1r5xA1 ASN 101 HD22 0.00 0.00 -0.04 -0.04 7.74 7.67 1r5xA1 SER 102 H 0.21 0.42 -0.23 -0.55 8.46 8.31 1r5xA1 SER 102 HA 0.03 0.27 0.93 -0.75 4.49 4.96 1r5xA1 SER 102 HB2 0.10 0.03 0.14 -0.04 3.95 4.18 1r5xA1 SER 102 HB3 0.01 0.24 0.15 -0.04 3.93 4.29 1r5xA1 TRP 103 H -0.09 0.19 -0.18 -0.55 7.97 7.34 1r5xA1 TRP 103 HA 0.04 0.44 1.11 -0.75 4.62 5.45 1r5xA1 TRP 103 HB2 0.04 0.03 -0.01 -0.04 3.23 3.24 1r5xA1 TRP 103 HB3 0.05 -0.05 -0.13 -0.04 3.23 3.05 1r5xA1 TRP 103 HD1 0.02 -0.08 -0.17 -0.04 7.22 6.94 1r5xA1 TRP 103 HE1 0.00 0.08 0.03 -0.04 10.20 10.28 1r5xA1 TRP 103 HE3 -0.00 0.07 -0.36 -0.04 7.59 7.26 1r5xA1 TRP 103 HZ2 -0.01 -0.04 -0.01 -0.04 7.44 7.34 1r5xA1 TRP 103 HZ3 -0.01 -0.04 -0.14 -0.04 7.13 6.89 1r5xA1 TRP 103 HH2 -0.01 0.20 -0.04 -0.04 7.19 7.30 1r5xA1 LYS 104 H 0.27 0.58 0.42 -0.55 8.42 9.13 1r5xA1 LYS 104 HA -0.39 0.11 0.76 -0.75 4.32 4.05 1r5xA1 LYS 104 HB2 -0.01 0.04 0.02 -0.04 1.87 1.88 1r5xA1 LYS 104 HB3 -0.48 0.04 0.07 -0.04 1.79 1.38 1r5xA1 LYS 104 HG2 -0.26 0.02 0.06 -0.04 1.46 1.24 1r5xA1 LYS 104 HG3 -0.12 -0.01 -0.44 -0.04 1.46 0.86 1r5xA1 LYS 104 HD2 0.09 -0.02 -0.13 -0.04 1.69 1.59 1r5xA1 LYS 104 HD3 -0.09 -0.01 -0.03 -0.04 1.68 1.50 1r5xA1 LYS 104 HE2 -0.10 0.00 -0.02 -0.04 2.99 2.83 1r5xA1 LYS 104 HE3 -0.04 0.02 -0.08 -0.04 2.99 2.85 1r5xA1 CYS 105 H -0.24 0.23 0.28 -0.55 8.50 8.22 1r5xA1 CYS 105 HA 0.09 0.29 1.01 -0.75 4.58 5.22 1r5xA1 CYS 105 HB2 0.32 -0.05 -0.06 -0.04 2.97 3.14 1r5xA1 CYS 105 HB3 0.05 0.14 0.06 -0.04 2.97 3.19 1r5xA1 TYR 106 H 0.07 0.59 0.39 -0.55 8.29 8.79 1r5xA1 TYR 106 HA 0.02 0.22 0.92 -0.75 4.56 4.97 1r5xA1 TYR 106 HB2 -0.26 0.00 -0.02 -0.04 3.06 2.74 1r5xA1 TYR 106 HB3 0.09 -0.04 -0.08 -0.04 2.98 2.91 1r5xA1 TYR 106 HD2 0.11 0.10 -0.34 -0.04 7.15 6.97 1r5xA1 TYR 106 HE2 0.12 -0.01 -0.07 -0.04 6.85 6.85 1r5xA1 ASN 107 H 0.13 0.35 0.17 -0.55 8.53 8.63 1r5xA1 ASN 107 HA -0.01 0.56 1.00 -0.75 4.76 5.56 1r5xA1 ASN 107 HB2 -0.05 -0.05 0.23 -0.04 2.88 2.97 1r5xA1 ASN 107 HB3 -0.08 0.04 0.06 -0.04 2.79 2.76 1r5xA1 ASN 107 HD21 0.02 -0.02 -0.04 -0.04 7.03 6.94 1r5xA1 ASN 107 HD22 -0.02 0.05 -0.03 -0.04 7.74 7.69 1r5xA1 ARG 108 H 0.06 0.21 0.20 -0.55 8.46 8.38 1r5xA1 ARG 108 HA 0.12 0.21 0.26 -0.75 4.34 4.18 1r5xA1 ARG 108 HB2 0.05 -0.13 0.10 -0.04 1.90 1.88 1r5xA1 ARG 108 HB3 0.07 0.01 -0.01 -0.04 1.80 1.83 1r5xA1 ARG 108 HG2 0.20 0.47 0.13 -0.04 1.67 2.44 1r5xA1 ARG 108 HG3 0.11 -0.09 0.19 -0.04 1.67 1.83 1r5xA1 ARG 108 HD2 0.03 -0.12 0.01 -0.04 3.22 3.09 1r5xA1 ARG 108 HD3 0.05 0.00 -0.01 -0.04 3.22 3.23 1r5xA1 LYS 109 H 0.07 -0.01 -0.39 -0.55 8.42 7.53 1r5xA1 LYS 109 HA 0.06 0.24 0.69 -0.75 4.32 4.56 1r5xA1 LYS 109 HB2 0.05 -0.08 0.03 -0.04 1.87 1.82 1r5xA1 LYS 109 HB3 0.04 0.02 0.15 -0.04 1.79 1.96 1r5xA1 LYS 109 HG2 0.03 0.08 -0.05 -0.04 1.46 1.47 1r5xA1 LYS 109 HG3 0.03 -0.05 -0.05 -0.04 1.46 1.35 1r5xA1 LYS 109 HD2 0.02 -0.02 0.00 -0.04 1.69 1.64 1r5xA1 LYS 109 HD3 0.02 0.01 0.01 -0.04 1.68 1.68 1r5xA1 LYS 109 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.94 1r5xA1 LYS 109 HE3 0.01 0.03 -0.02 -0.04 2.99 2.97 1r5xA1 GLY 110 H 0.21 0.71 -0.35 -0.55 8.43 8.46 1r5xA1 GLY 110 HA2 0.33 0.06 0.24 -0.51 4.01 4.13 1r5xA1 GLY 110 HA3 0.12 0.06 0.38 -0.51 4.01 4.06 1r5xA1 GLU 111 H 0.13 -0.07 -0.42 -0.55 8.60 7.70 1r5xA1 GLU 111 HA 0.14 0.12 0.57 -0.75 4.29 4.37 1r5xA1 GLU 111 HB2 0.06 -0.09 -0.01 -0.04 2.09 2.01 1r5xA1 GLU 111 HB3 0.06 0.06 0.03 -0.04 1.99 2.10 1r5xA1 GLU 111 HG2 0.05 0.02 -0.01 -0.04 2.34 2.36 1r5xA1 GLU 111 HG3 0.07 0.10 -0.15 -0.04 2.34 2.32 1r5xA1 GLU 112 H 0.11 0.08 0.18 -0.55 8.60 8.42 1r5xA1 GLU 112 HA -0.14 0.23 0.61 -0.75 4.29 4.24 1r5xA1 GLU 112 HB2 0.06 -0.01 0.16 -0.04 2.09 2.26 1r5xA1 GLU 112 HB3 -0.02 -0.06 0.07 -0.04 1.99 1.94 1r5xA1 GLU 112 HG2 -0.16 -0.02 -0.05 -0.04 2.34 2.07 1r5xA1 GLU 112 HG3 -0.37 0.12 0.13 -0.04 2.34 2.17 1r5xA1 VAL 113 H -0.19 0.75 0.32 -0.55 8.24 8.57 1r5xA1 VAL 113 HA -0.03 0.13 0.95 -0.75 4.13 4.43 1r5xA1 VAL 113 HB -0.02 -0.03 -0.30 -0.04 2.12 1.73 1r5xA1 VAL 113 HG13 0.05 -0.02 -0.33 -0.04 0.97 0.63 1r5xA1 VAL 113 HG23 -0.04 0.04 -0.28 -0.04 0.95 0.62 1r5xA1 GLU 114 H -0.01 0.16 0.10 -0.55 8.60 8.30 1r5xA1 GLU 114 HA -0.06 0.09 0.58 -0.75 4.29 4.14 1r5xA1 GLU 114 HB2 -0.03 0.01 0.08 -0.04 2.09 2.11 1r5xA1 GLU 114 HB3 0.00 -0.00 0.17 -0.04 1.99 2.12 1r5xA1 GLU 114 HG2 -0.01 -0.01 -0.04 -0.04 2.34 2.24 1r5xA1 GLU 114 HG3 -0.01 -0.01 -0.24 -0.04 2.34 2.04 1r5xA1 LEU 115 H 0.00 0.24 0.13 -0.55 8.37 8.20 1r5xA1 LEU 115 HA 0.11 0.24 0.90 -0.75 4.35 4.85 1r5xA1 LEU 115 HB2 0.21 0.01 -0.18 -0.04 1.64 1.64 1r5xA1 LEU 115 HB3 0.41 -0.02 0.08 -0.04 1.64 2.08 1r5xA1 LEU 115 HG 0.22 -0.01 -0.28 -0.04 1.64 1.53 1r5xA1 LEU 115 HD13 0.00 0.02 -0.23 -0.04 0.93 0.68 1r5xA1 LEU 115 HD23 0.17 -0.02 -0.17 -0.04 0.89 0.83 1r5xA1 GLU 116 H 0.07 0.25 0.09 -0.55 8.60 8.46 1r5xA1 GLU 116 HA 0.11 0.11 0.66 -0.75 4.29 4.42 1r5xA1 GLU 116 HB2 0.04 0.03 0.04 -0.04 2.09 2.16 1r5xA1 GLU 116 HB3 0.04 0.06 0.02 -0.04 1.99 2.08 1r5xA1 GLU 116 HG2 0.02 0.01 -0.05 -0.04 2.34 2.29 1r5xA1 GLU 116 HG3 0.03 -0.02 -0.12 -0.04 2.34 2.19 1r5xA1 VAL 117 H 0.11 0.14 0.17 -0.55 8.24 8.12 1r5xA1 VAL 117 HA 0.06 0.23 0.79 -0.75 4.13 4.45 1r5xA1 VAL 117 HB 0.08 -0.01 0.08 -0.04 2.12 2.23 1r5xA1 VAL 117 HG13 0.02 0.05 -0.04 -0.04 0.97 0.97 1r5xA1 VAL 117 HG23 0.23 0.01 0.02 -0.04 0.95 1.16 1r5xA1 VAL 118 H 0.01 0.45 0.18 -0.55 8.24 8.33 1r5xA1 VAL 118 HA 0.01 0.06 0.37 -0.75 4.13 3.82 1r5xA1 VAL 118 HB -0.00 -0.17 0.12 -0.04 2.12 2.02 1r5xA1 VAL 118 HG13 0.00 -0.00 -0.09 -0.04 0.97 0.84 1r5xA1 VAL 118 HG23 -0.00 0.04 -0.18 -0.04 0.95 0.77 1r5xA1 GLU 119 H 0.01 0.13 0.10 -0.55 8.60 8.29 1r5xA1 GLU 119 HA 0.01 0.10 0.16 -0.75 4.29 3.81 1r5xA1 GLU 119 HB2 0.01 -0.02 0.02 -0.04 2.09 2.06 1r5xA1 GLU 119 HB3 0.01 0.03 0.07 -0.04 1.99 2.06 1r5xA1 GLU 119 HG2 0.01 0.04 0.07 -0.04 2.34 2.42 1r5xA1 GLU 119 HG3 0.01 -0.03 0.10 -0.04 2.34 2.38