============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. TYR 31 0.840 2.958 16.902 24.082 -99.200 -91.000 TRP 35 1.040 12.766 4.280 25.426 -99.200 -91.000 TRP6 35 1.020 12.394 3.889 27.722 -99.200 -91.000 PHE 36 1.000 16.753 11.431 25.543 -99.200 -91.000 TRP 52 1.040 2.317 9.358 19.404 -99.200 -91.000 TRP6 52 1.020 3.401 7.879 20.896 -99.200 -91.000 TYR 58 0.840 14.004 10.963 14.516 -99.200 -91.000 TYR 59 0.840 16.240 2.509 16.230 -99.200 -91.000 PHE 67 1.000 19.834 -1.477 23.380 -99.200 -91.000 TYR 79 0.840 5.456 -0.995 24.815 -99.200 -91.000 TYR 93 0.840 19.292 1.928 28.971 -99.200 -91.000 TRP 103 1.040 14.438 15.706 21.437 -99.200 -91.000 TRP6 103 1.020 12.608 14.304 21.938 -99.200 -91.000 TRP 106 1.040 6.104 17.623 30.291 -99.200 -91.000 TRP6 106 1.020 5.207 17.965 28.141 -99.200 -91.000 TRP 107 1.040 14.106 15.311 30.909 -99.200 -91.000 TRP6 107 1.020 15.391 13.915 29.509 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1shmB1 VAL 2 HA -0.55 0.01 0.33 -0.75 4.13 3.16 1shmB1 VAL 2 HB -2.41 -0.05 -0.02 -0.04 2.12 -0.40 1shmB1 VAL 2 HG13 -0.50 0.00 -0.18 -0.04 0.97 0.24 1shmB1 VAL 2 HG23 -1.40 -0.00 -0.03 -0.04 0.95 -0.52 1shmB1 GLN 3 H -0.27 0.53 0.20 -0.55 8.47 8.38 1shmB1 GLN 3 HA -0.11 0.18 0.83 -0.75 4.36 4.51 1shmB1 GLN 3 HB2 -0.11 -0.12 -0.02 -0.04 2.15 1.86 1shmB1 GLN 3 HB3 -0.06 0.02 -0.02 -0.04 2.02 1.92 1shmB1 GLN 3 HG2 -0.05 0.03 -0.02 -0.04 2.40 2.32 1shmB1 GLN 3 HG3 -0.12 0.08 -0.32 -0.04 2.39 1.99 1shmB1 GLN 3 HE21 -0.04 -0.03 -0.03 -0.04 6.97 6.83 1shmB1 GLN 3 HE22 -0.04 0.05 -0.04 -0.04 7.69 7.61 1shmB1 LEU 4 H -0.04 0.27 0.08 -0.55 8.37 8.14 1shmB1 LEU 4 HA -0.09 0.34 0.88 -0.75 4.35 4.73 1shmB1 LEU 4 HB2 -0.03 -0.01 -0.21 -0.04 1.64 1.35 1shmB1 LEU 4 HB3 -0.09 -0.06 -0.16 -0.04 1.64 1.29 1shmB1 LEU 4 HG -0.11 -0.01 -0.56 -0.04 1.64 0.92 1shmB1 LEU 4 HD13 -0.12 -0.03 -0.44 -0.04 0.93 0.30 1shmB1 LEU 4 HD23 -0.16 0.04 -0.23 -0.04 0.89 0.49 1shmB1 GLN 5 H -0.03 0.55 0.21 -0.55 8.47 8.65 1shmB1 GLN 5 HA 0.03 0.05 1.00 -0.75 4.36 4.68 1shmB1 GLN 5 HB2 0.00 0.02 -0.07 -0.04 2.15 2.06 1shmB1 GLN 5 HB3 0.01 0.02 0.13 -0.04 2.02 2.13 1shmB1 GLN 5 HG2 0.02 -0.02 -0.01 -0.04 2.40 2.35 1shmB1 GLN 5 HG3 0.04 0.06 -0.20 -0.04 2.39 2.25 1shmB1 GLN 5 HE21 0.05 -0.05 0.16 -0.04 6.97 7.09 1shmB1 GLN 5 HE22 0.06 0.55 0.19 -0.04 7.69 8.46 1shmB1 GLU 6 H 0.09 0.06 0.21 -0.55 8.60 8.41 1shmB1 GLU 6 HA 0.20 0.36 1.04 -0.75 4.29 5.13 1shmB1 GLU 6 HB2 0.20 -0.00 -0.04 -0.04 2.09 2.21 1shmB1 GLU 6 HB3 0.39 0.08 0.05 -0.04 1.99 2.46 1shmB1 GLU 6 HG2 0.40 0.08 -0.02 -0.04 2.34 2.77 1shmB1 GLU 6 HG3 0.06 0.04 -0.03 -0.04 2.34 2.37 1shmB1 SER 7 H 0.20 0.63 0.46 -0.55 8.46 9.21 1shmB1 SER 7 HA 0.09 0.08 0.49 -0.75 4.49 4.40 1shmB1 SER 7 HB2 0.06 -0.05 0.17 -0.04 3.95 4.09 1shmB1 SER 7 HB3 0.07 0.11 0.04 -0.04 3.93 4.11 1shmB1 GLY 8 H 0.04 0.17 0.21 -0.55 8.43 8.31 1shmB1 GLY 8 HA2 0.01 0.04 0.38 -0.51 4.01 3.93 1shmB1 GLY 8 HA3 0.00 0.25 0.84 -0.51 4.01 4.60 1shmB1 GLY 9 H 0.03 -0.06 -0.05 -0.55 8.43 7.80 1shmB1 GLY 9 HA2 -0.06 0.06 0.39 -0.51 4.01 3.90 1shmB1 GLY 9 HA3 0.01 0.08 0.26 -0.51 4.01 3.85 1shmB1 GLY 10 H -0.01 0.32 0.40 -0.55 8.43 8.58 1shmB1 GLY 10 HA2 0.01 0.02 0.31 -0.51 4.01 3.84 1shmB1 GLY 10 HA3 -0.01 0.10 0.56 -0.51 4.01 4.16 1shmB1 LEU 11 H -0.00 0.26 0.16 -0.55 8.37 8.24 1shmB1 LEU 11 HA 0.01 0.33 0.98 -0.75 4.35 4.91 1shmB1 LEU 11 HB2 0.01 -0.03 -0.08 -0.04 1.64 1.50 1shmB1 LEU 11 HB3 0.01 -0.01 0.15 -0.04 1.64 1.74 1shmB1 LEU 11 HG 0.01 -0.03 -0.06 -0.04 1.64 1.52 1shmB1 LEU 11 HD13 0.01 -0.01 -0.08 -0.04 0.93 0.81 1shmB1 LEU 11 HD23 0.01 0.01 -0.24 -0.04 0.89 0.63 1shmB1 VAL 12 H 0.00 0.62 0.35 -0.55 8.24 8.66 1shmB1 VAL 12 HA -0.00 0.14 0.78 -0.75 4.13 4.29 1shmB1 VAL 12 HB -0.01 -0.02 0.09 -0.04 2.12 2.15 1shmB1 VAL 12 HG13 -0.02 0.02 -0.22 -0.04 0.97 0.71 1shmB1 VAL 12 HG23 -0.01 0.01 -0.29 -0.04 0.95 0.62 1shmB1 GLN 13 H 0.00 0.12 0.14 -0.55 8.47 8.19 1shmB1 GLN 13 HA 0.01 0.08 0.71 -0.75 4.36 4.41 1shmB1 GLN 13 HB2 0.01 0.08 0.10 -0.04 2.15 2.30 1shmB1 GLN 13 HB3 0.01 -0.08 0.09 -0.04 2.02 1.99 1shmB1 GLN 13 HG2 0.00 -0.13 -0.04 -0.04 2.40 2.19 1shmB1 GLN 13 HG3 0.01 0.28 -0.11 -0.04 2.39 2.53 1shmB1 GLN 13 HE21 0.00 -0.05 0.00 -0.04 6.97 6.89 1shmB1 GLN 13 HE22 0.00 0.09 0.00 -0.04 7.69 7.74 1shmB1 ALA 14 H 0.02 0.56 0.23 -0.55 8.40 8.66 1shmB1 ALA 14 HA 0.03 0.06 0.26 -0.75 4.34 3.93 1shmB1 ALA 14 HB3 0.02 -0.00 0.11 -0.04 1.41 1.49 1shmB1 GLY 15 H 0.03 0.71 0.18 -0.55 8.43 8.80 1shmB1 GLY 15 HA2 0.02 -0.04 0.36 -0.51 4.01 3.84 1shmB1 GLY 15 HA3 0.01 0.14 0.77 -0.51 4.01 4.42 1shmB1 GLY 16 H 0.01 0.50 -0.21 -0.55 8.43 8.18 1shmB1 GLY 16 HA2 -0.00 0.06 0.42 -0.51 4.01 3.98 1shmB1 GLY 16 HA3 -0.00 0.03 0.32 -0.51 4.01 3.85 1shmB1 SER 17 H -0.02 0.17 0.22 -0.55 8.46 8.28 1shmB1 SER 17 HA -0.04 0.34 0.99 -0.75 4.49 5.02 1shmB1 SER 17 HB2 -0.03 -0.08 0.06 -0.04 3.95 3.86 1shmB1 SER 17 HB3 -0.05 0.11 0.12 -0.04 3.93 4.06 1shmB1 LEU 18 H -0.14 0.52 0.35 -0.55 8.37 8.55 1shmB1 LEU 18 HA -0.09 0.13 0.53 -0.75 4.35 4.17 1shmB1 LEU 18 HB2 -0.23 -0.04 -0.05 -0.04 1.64 1.28 1shmB1 LEU 18 HB3 -0.15 0.10 0.05 -0.04 1.64 1.59 1shmB1 LEU 18 HG -0.09 -0.05 -0.50 -0.04 1.64 0.96 1shmB1 LEU 18 HD13 -0.11 -0.01 -0.17 -0.04 0.93 0.60 1shmB1 LEU 18 HD23 -0.06 0.05 -0.02 -0.04 0.89 0.83 1shmB1 ARG 19 H -0.10 0.28 0.12 -0.55 8.46 8.21 1shmB1 ARG 19 HA -0.18 0.24 0.90 -0.75 4.34 4.55 1shmB1 ARG 19 HB2 -0.07 -0.02 -0.09 -0.04 1.90 1.67 1shmB1 ARG 19 HB3 -0.04 -0.02 0.10 -0.04 1.80 1.80 1shmB1 ARG 19 HG2 0.04 0.08 -0.34 -0.04 1.67 1.41 1shmB1 ARG 19 HG3 -0.06 -0.02 -0.14 -0.04 1.67 1.41 1shmB1 ARG 19 HD2 -0.12 -0.03 -0.12 -0.04 3.22 2.91 1shmB1 ARG 19 HD3 -0.09 -0.01 -0.08 -0.04 3.22 3.01 1shmB1 LEU 20 H -0.31 0.56 0.24 -0.55 8.37 8.31 1shmB1 LEU 20 HA -0.07 0.24 0.79 -0.75 4.35 4.56 1shmB1 LEU 20 HB2 -0.99 -0.09 0.08 -0.04 1.64 0.60 1shmB1 LEU 20 HB3 -0.45 0.02 0.01 -0.04 1.64 1.18 1shmB1 LEU 20 HG -0.54 0.02 -0.07 -0.04 1.64 1.01 1shmB1 LEU 20 HD13 -0.71 -0.01 -0.10 -0.04 0.93 0.07 1shmB1 LEU 20 HD23 -0.18 0.01 -0.36 -0.04 0.89 0.31 1shmB1 SER 21 H 0.17 0.62 0.43 -0.55 8.46 9.13 1shmB1 SER 21 HA 0.23 0.25 0.99 -0.75 4.49 5.21 1shmB1 SER 21 HB2 0.16 -0.05 0.07 -0.04 3.95 4.08 1shmB1 SER 21 HB3 0.10 0.01 -0.07 -0.04 3.93 3.92 1shmB1 CYS 22 H 0.10 0.65 0.28 -0.55 8.50 8.99 1shmB1 CYS 22 HA 0.07 0.28 0.89 -0.75 4.58 5.07 1shmB1 CYS 22 HB2 -0.38 -0.04 -0.09 -0.04 2.97 2.41 1shmB1 CYS 22 HB3 -0.24 0.00 0.10 -0.04 2.97 2.79 1shmB1 ALA 23 H 0.00 0.58 0.26 -0.55 8.40 8.69 1shmB1 ALA 23 HA -0.04 0.22 1.03 -0.75 4.34 4.80 1shmB1 ALA 23 HB3 -0.00 0.01 0.07 -0.04 1.41 1.44 1shmB1 ALA 24 H -0.08 0.61 0.39 -0.55 8.40 8.78 1shmB1 ALA 24 HA -0.14 0.19 0.86 -0.75 4.34 4.50 1shmB1 ALA 24 HB3 -0.18 -0.00 0.10 -0.04 1.41 1.28 1shmB1 SER 25 H -0.16 0.55 0.40 -0.55 8.46 8.70 1shmB1 SER 25 HA -0.09 0.15 0.69 -0.75 4.49 4.49 1shmB1 SER 25 HB2 -0.06 0.08 -0.15 -0.04 3.95 3.78 1shmB1 SER 25 HB3 -0.08 -0.00 -0.01 -0.04 3.93 3.79 1shmB1 GLY 26 H -0.09 0.18 0.16 -0.55 8.43 8.13 1shmB1 GLY 26 HA2 -0.10 0.04 0.36 -0.51 4.01 3.80 1shmB1 GLY 26 HA3 -0.17 0.14 0.73 -0.51 4.01 4.20 1shmB1 ALA 27 H -0.24 0.32 0.14 -0.55 8.40 8.08 1shmB1 ALA 27 HA -0.09 0.07 0.53 -0.75 4.34 4.10 1shmB1 ALA 27 HB3 -0.12 0.03 0.15 -0.04 1.41 1.43 1shmB1 THR 28 H -0.10 0.44 -0.04 -0.55 8.28 8.03 1shmB1 THR 28 HA -0.13 0.17 0.26 -0.75 4.39 3.93 1shmB1 THR 28 HB -0.09 0.04 0.05 -0.04 4.32 4.29 1shmB1 THR 28 HG23 -0.12 0.01 -0.38 -0.04 1.22 0.68 1shmB1 GLY 29 H -0.06 0.02 -0.34 -0.55 8.43 7.50 1shmB1 GLY 29 HA2 -0.05 0.10 0.53 -0.51 4.01 4.09 1shmB1 GLY 29 HA3 -0.04 -0.03 0.25 -0.51 4.01 3.68 1shmB1 SER 30 H -0.08 0.25 -0.27 -0.55 8.46 7.80 1shmB1 SER 30 HA -0.15 0.13 0.82 -0.75 4.49 4.53 1shmB1 SER 30 HB2 -0.05 0.09 -0.03 -0.04 3.95 3.91 1shmB1 SER 30 HB3 -0.37 -0.01 -0.01 -0.04 3.93 3.51 1shmB1 THR 31 H -0.35 0.13 0.11 -0.55 8.28 7.62 1shmB1 THR 31 HA -0.44 0.17 0.68 -0.75 4.39 4.05 1shmB1 THR 31 HB -0.13 -0.03 0.13 -0.04 4.32 4.24 1shmB1 THR 31 HG23 0.06 -0.01 -0.21 -0.04 1.22 1.02 1shmB1 TYR 32 H -0.44 0.27 0.20 -0.55 8.29 7.77 1shmB1 TYR 32 HA 0.03 0.12 0.91 -0.75 4.56 4.87 1shmB1 TYR 32 HB2 -0.10 -0.01 0.01 -0.04 3.06 2.92 1shmB1 TYR 32 HB3 0.13 0.10 0.16 -0.04 2.98 3.33 1shmB1 TYR 32 HD2 -0.02 0.03 -0.13 -0.04 7.15 6.97 1shmB1 TYR 32 HE2 -0.00 0.04 -0.09 -0.04 6.85 6.75 1shmB1 ASP 33 H 0.26 0.36 0.39 -0.55 8.40 8.86 1shmB1 ASP 33 HA 0.35 0.01 0.77 -0.75 4.63 5.00 1shmB1 ASP 33 HB2 0.06 -0.01 -0.02 -0.04 2.71 2.69 1shmB1 ASP 33 HB3 -0.02 0.18 0.17 -0.04 2.70 2.99 1shmB1 MET 34 H 0.34 0.38 0.36 -0.55 8.47 9.01 1shmB1 MET 34 HA 0.25 0.34 1.08 -0.75 4.52 5.43 1shmB1 MET 34 HB2 0.31 -0.07 0.05 -0.04 2.15 2.40 1shmB1 MET 34 HB3 0.01 0.03 0.07 -0.04 2.03 2.10 1shmB1 MET 34 HG2 -0.03 0.07 -0.21 -0.04 2.63 2.42 1shmB1 MET 34 HG3 -0.00 0.06 -0.27 -0.04 2.56 2.30 1shmB1 MET 34 HE3 -0.16 0.01 -0.15 -0.04 2.10 1.76 1shmB1 GLY 35 H 0.06 0.61 0.40 -0.55 8.43 8.96 1shmB1 GLY 35 HA2 0.13 0.11 0.99 -0.51 4.01 4.74 1shmB1 GLY 35 HA3 0.29 -0.01 0.33 -0.51 4.01 4.11 1shmB1 TRP 36 H 0.14 0.75 0.45 -0.55 7.97 8.77 1shmB1 TRP 36 HA 0.22 0.29 1.01 -0.75 4.62 5.38 1shmB1 TRP 36 HB2 0.09 -0.08 0.12 -0.04 3.23 3.32 1shmB1 TRP 36 HB3 0.21 0.06 -0.02 -0.04 3.23 3.44 1shmB1 TRP 36 HD1 0.08 -0.02 -0.19 -0.04 7.22 7.05 1shmB1 TRP 36 HE1 0.08 0.03 -0.63 -0.04 10.20 9.64 1shmB1 TRP 36 HE3 0.26 0.07 -0.26 -0.04 7.59 7.62 1shmB1 TRP 36 HZ2 0.03 0.11 -0.48 -0.04 7.44 7.06 1shmB1 TRP 36 HZ3 0.16 0.02 -0.30 -0.04 7.13 6.96 1shmB1 TRP 36 HH2 0.06 0.11 -0.35 -0.04 7.19 6.97 1shmB1 PHE 37 H 0.65 0.61 0.39 -0.55 8.34 9.44 1shmB1 PHE 37 HA 0.23 0.12 0.94 -0.75 4.62 5.16 1shmB1 PHE 37 HB2 0.33 -0.02 -0.02 -0.04 3.15 3.40 1shmB1 PHE 37 HB3 0.18 0.07 -0.02 -0.04 3.06 3.25 1shmB1 PHE 37 HD2 0.19 0.09 -0.36 -0.04 7.28 7.15 1shmB1 PHE 37 HE2 -0.09 0.00 -0.19 -0.04 7.38 7.06 1shmB1 PHE 37 HZ -0.29 -0.04 -0.21 -0.04 7.32 6.74 1shmB1 ARG 38 H 0.16 0.63 0.34 -0.55 8.46 9.05 1shmB1 ARG 38 HA -0.10 0.32 0.71 -0.75 4.34 4.51 1shmB1 ARG 38 HB2 -0.74 0.03 -0.06 -0.04 1.90 1.08 1shmB1 ARG 38 HB3 -0.85 -0.03 -0.16 -0.04 1.80 0.71 1shmB1 ARG 38 HG2 -0.03 -0.04 -0.08 -0.04 1.67 1.48 1shmB1 ARG 38 HG3 -0.10 0.01 -0.24 -0.04 1.67 1.29 1shmB1 ARG 38 HD2 -0.12 0.14 -0.17 -0.04 3.22 3.03 1shmB1 ARG 38 HD3 0.03 -0.06 -0.15 -0.04 3.22 3.01 1shmB1 GLN 39 H -0.10 0.50 0.19 -0.55 8.47 8.51 1shmB1 GLN 39 HA -0.02 0.16 0.71 -0.75 4.36 4.46 1shmB1 GLN 39 HB2 -0.04 -0.07 -0.18 -0.04 2.15 1.82 1shmB1 GLN 39 HB3 -0.04 -0.04 0.04 -0.04 2.02 1.93 1shmB1 GLN 39 HG2 -0.04 0.04 -0.28 -0.04 2.40 2.08 1shmB1 GLN 39 HG3 -0.04 0.15 -0.21 -0.04 2.39 2.25 1shmB1 GLN 39 HE21 -0.09 -0.09 0.00 -0.04 6.97 6.75 1shmB1 GLN 39 HE22 -0.05 0.52 0.13 -0.04 7.69 8.24 1shmB1 ALA 40 H -0.01 0.18 0.05 -0.55 8.40 8.06 1shmB1 ALA 40 HA 0.00 0.08 0.84 -0.75 4.34 4.52 1shmB1 ALA 40 HB3 0.01 0.05 0.07 -0.04 1.41 1.50 1shmB1 PRO 41 HA -0.01 0.01 0.40 -0.51 4.44 4.33 1shmB1 PRO 41 HB2 0.00 0.03 0.04 -0.04 2.28 2.31 1shmB1 PRO 41 HB3 -0.00 0.02 0.07 -0.04 2.02 2.07 1shmB1 PRO 41 HG2 0.01 0.03 0.07 -0.04 2.03 2.10 1shmB1 PRO 41 HG3 0.01 0.03 0.08 -0.04 2.03 2.11 1shmB1 PRO 41 HD2 0.01 0.13 0.17 -0.04 3.68 3.95 1shmB1 PRO 41 HD3 0.01 0.12 0.23 -0.04 3.65 3.97 1shmB1 GLY 42 H -0.02 0.12 0.19 -0.55 8.43 8.17 1shmB1 GLY 42 HA2 -0.01 -0.02 0.33 -0.51 4.01 3.79 1shmB1 GLY 42 HA3 -0.01 0.08 0.48 -0.51 4.01 4.04 1shmB1 LYS 43 H -0.01 0.46 -0.15 -0.55 8.42 8.16 1shmB1 LYS 43 HA -0.01 0.12 0.86 -0.75 4.32 4.54 1shmB1 LYS 43 HB2 -0.00 0.00 -0.08 -0.04 1.87 1.75 1shmB1 LYS 43 HB3 0.00 -0.01 0.06 -0.04 1.79 1.80 1shmB1 LYS 43 HG2 0.00 -0.03 -0.03 -0.04 1.46 1.36 1shmB1 LYS 43 HG3 -0.00 0.04 -0.62 -0.04 1.46 0.84 1shmB1 LYS 43 HD2 0.01 -0.03 -0.12 -0.04 1.69 1.51 1shmB1 LYS 43 HD3 0.01 -0.03 -0.04 -0.04 1.68 1.58 1shmB1 LYS 43 HE2 0.01 -0.04 -0.05 -0.04 2.99 2.87 1shmB1 LYS 43 HE3 0.01 0.08 -0.09 -0.04 2.99 2.94 1shmB1 GLU 44 H -0.01 0.10 0.13 -0.55 8.60 8.28 1shmB1 GLU 44 HA -0.03 0.05 0.55 -0.75 4.29 4.10 1shmB1 GLU 44 HB2 0.00 -0.03 0.12 -0.04 2.09 2.14 1shmB1 GLU 44 HB3 -0.00 0.13 0.05 -0.04 1.99 2.13 1shmB1 GLU 44 HG2 -0.03 0.01 0.02 -0.04 2.34 2.30 1shmB1 GLU 44 HG3 -0.01 -0.03 0.01 -0.04 2.34 2.27 1shmB1 ARG 45 H -0.05 0.06 0.18 -0.55 8.46 8.10 1shmB1 ARG 45 HA 0.01 0.24 0.66 -0.75 4.34 4.49 1shmB1 ARG 45 HB2 -0.12 -0.01 0.07 -0.04 1.90 1.80 1shmB1 ARG 45 HB3 -0.09 -0.05 0.06 -0.04 1.80 1.68 1shmB1 ARG 45 HG2 0.09 -0.05 -0.25 -0.04 1.67 1.42 1shmB1 ARG 45 HG3 0.09 0.10 -0.11 -0.04 1.67 1.71 1shmB1 ARG 45 HD2 -0.10 -0.05 -0.19 -0.04 3.22 2.84 1shmB1 ARG 45 HD3 -0.20 0.01 -0.15 -0.04 3.22 2.84 1shmB1 GLU 46 H 0.11 0.69 0.43 -0.55 8.60 9.28 1shmB1 GLU 46 HA 0.17 0.13 0.89 -0.75 4.29 4.72 1shmB1 GLU 46 HB2 0.09 -0.05 0.11 -0.04 2.09 2.21 1shmB1 GLU 46 HB3 0.07 0.07 -0.12 -0.04 1.99 1.97 1shmB1 GLU 46 HG2 0.06 0.07 0.10 -0.04 2.34 2.53 1shmB1 GLU 46 HG3 0.08 0.07 -0.22 -0.04 2.34 2.24 1shmB1 SER 47 H 0.19 0.12 0.15 -0.55 8.46 8.38 1shmB1 SER 47 HA -0.18 0.11 0.61 -0.75 4.49 4.28 1shmB1 SER 47 HB2 0.10 -0.03 0.01 -0.04 3.95 3.98 1shmB1 SER 47 HB3 -0.03 -0.02 -0.07 -0.04 3.93 3.78 1shmB1 VAL 48 H -0.12 0.64 0.41 -0.55 8.24 8.62 1shmB1 VAL 48 HA 0.13 0.11 0.86 -0.75 4.13 4.48 1shmB1 VAL 48 HB 0.27 0.03 -0.06 -0.04 2.12 2.31 1shmB1 VAL 48 HG13 0.39 -0.01 -0.17 -0.04 0.97 1.14 1shmB1 VAL 48 HG23 0.21 0.01 -0.29 -0.04 0.95 0.85 1shmB1 ALA 49 H 0.06 0.43 0.37 -0.55 8.40 8.72 1shmB1 ALA 49 HA -0.06 0.21 0.62 -0.75 4.34 4.35 1shmB1 ALA 49 HB3 -0.10 0.02 0.03 -0.04 1.41 1.31 1shmB1 ALA 50 H -0.02 0.55 0.41 -0.55 8.40 8.80 1shmB1 ALA 50 HA 0.14 0.18 0.83 -0.75 4.34 4.74 1shmB1 ALA 50 HB3 0.05 -0.00 -0.10 -0.04 1.41 1.32 1shmB1 ILE 51 H 0.16 0.68 0.33 -0.55 8.25 8.87 1shmB1 ILE 51 HA 0.07 0.31 0.95 -0.75 4.18 4.76 1shmB1 ILE 51 HB 0.07 0.00 -0.23 -0.04 1.89 1.69 1shmB1 ILE 51 HG12 -0.11 -0.06 -0.30 -0.04 1.49 0.98 1shmB1 ILE 51 HG13 -0.04 0.15 -0.13 -0.04 1.21 1.16 1shmB1 ILE 51 HG23 0.23 0.01 0.01 -0.04 0.93 1.14 1shmB1 ILE 51 HD13 -0.08 -0.00 -0.17 -0.04 0.88 0.59 1shmB1 ASN 52 H 0.10 0.73 0.17 -0.55 8.53 8.98 1shmB1 ASN 52 HA 0.11 0.03 0.78 -0.75 4.76 4.93 1shmB1 ASN 52 HB2 0.21 0.11 0.08 -0.04 2.88 3.24 1shmB1 ASN 52 HB3 0.05 -0.18 0.21 -0.04 2.79 2.83 1shmB1 ASN 52 HD21 0.03 0.08 0.02 -0.04 7.03 7.12 1shmB1 ASN 52 HD22 0.09 0.05 0.01 -0.04 7.74 7.86 1shmB1 TRP 52 H 0.33 0.16 0.11 -0.55 7.97 8.03 1shmB1 TRP 52 HA 0.02 0.11 0.23 -0.75 4.62 4.24 1shmB1 TRP 52 HB2 0.04 0.13 -0.11 -0.04 3.23 3.24 1shmB1 TRP 52 HB3 0.01 -0.03 -0.16 -0.04 3.23 3.01 1shmB1 TRP 52 HD1 -0.01 -0.01 -0.11 -0.04 7.22 7.05 1shmB1 TRP 52 HE1 0.00 0.01 0.00 -0.04 10.20 10.17 1shmB1 TRP 52 HE3 0.05 -0.06 0.02 -0.04 7.59 7.56 1shmB1 TRP 52 HZ2 0.02 0.00 -0.04 -0.04 7.44 7.38 1shmB1 TRP 52 HZ3 0.02 -0.03 -0.11 -0.04 7.13 6.98 1shmB1 TRP 52 HH2 0.00 0.04 -0.23 -0.04 7.19 6.97 1shmB1 GLY 53 H 0.16 -0.01 -0.20 -0.55 8.43 7.83 1shmB1 GLY 53 HA2 0.09 0.17 0.37 -0.51 4.01 4.14 1shmB1 GLY 53 HA3 0.08 0.03 0.24 -0.51 4.01 3.85 1shmB1 SER 54 H 0.03 -0.05 -0.19 -0.55 8.46 7.71 1shmB1 SER 54 HA -0.01 0.24 0.61 -0.75 4.49 4.58 1shmB1 SER 54 HB2 -0.00 0.07 0.09 -0.04 3.95 4.07 1shmB1 SER 54 HB3 0.02 -0.03 0.02 -0.04 3.93 3.90 1shmB1 ALA 55 H -0.05 0.27 -0.23 -0.55 8.40 7.84 1shmB1 ALA 55 HA -0.11 0.11 0.27 -0.75 4.34 3.85 1shmB1 ALA 55 HB3 -0.09 0.05 0.12 -0.04 1.41 1.45 1shmB1 GLY 56 H -0.05 -0.10 -0.30 -0.55 8.43 7.44 1shmB1 GLY 56 HA2 -0.14 0.12 0.53 -0.51 4.01 4.01 1shmB1 GLY 56 HA3 -0.18 -0.01 0.28 -0.51 4.01 3.59 1shmB1 THR 57 H -0.25 0.16 0.23 -0.55 8.28 7.87 1shmB1 THR 57 HA -0.20 0.29 1.14 -0.75 4.39 4.86 1shmB1 THR 57 HB -0.09 0.01 0.14 -0.04 4.32 4.33 1shmB1 THR 57 HG23 0.01 0.03 -0.06 -0.04 1.22 1.16 1shmB1 TYR 58 H -0.10 0.56 0.37 -0.55 8.29 8.58 1shmB1 TYR 58 HA 0.03 0.13 0.67 -0.75 4.56 4.64 1shmB1 TYR 58 HB2 -0.08 -0.11 -0.00 -0.04 3.06 2.83 1shmB1 TYR 58 HB3 -0.02 0.04 0.00 -0.04 2.98 2.96 1shmB1 TYR 58 HD2 -0.07 0.04 -0.24 -0.04 7.15 6.83 1shmB1 TYR 58 HE2 -0.10 -0.04 -0.19 -0.04 6.85 6.48 1shmB1 TYR 59 H 0.23 0.26 0.13 -0.55 8.29 8.36 1shmB1 TYR 59 HA 0.11 0.22 1.01 -0.75 4.56 5.15 1shmB1 TYR 59 HB2 0.04 -0.04 0.03 -0.04 3.06 3.05 1shmB1 TYR 59 HB3 0.05 0.12 -0.06 -0.04 2.98 3.05 1shmB1 TYR 59 HD2 0.06 -0.00 -0.15 -0.04 7.15 7.02 1shmB1 TYR 59 HE2 0.07 -0.01 -0.11 -0.04 6.85 6.75 1shmB1 ALA 60 H 0.16 0.85 0.21 -0.55 8.40 9.07 1shmB1 ALA 60 HA 0.10 0.03 0.57 -0.75 4.34 4.27 1shmB1 ALA 60 HB3 0.08 0.03 0.14 -0.04 1.41 1.62 1shmB1 SER 61 H 0.06 0.16 0.20 -0.55 8.46 8.32 1shmB1 SER 61 HA 0.03 0.09 0.35 -0.75 4.49 4.21 1shmB1 SER 61 HB2 0.03 -0.01 0.19 -0.04 3.95 4.12 1shmB1 SER 61 HB3 0.02 0.03 0.02 -0.04 3.93 3.96 1shmB1 SER 62 H 0.01 0.04 -0.29 -0.55 8.46 7.67 1shmB1 SER 62 HA -0.03 0.14 0.34 -0.75 4.49 4.18 1shmB1 SER 62 HB2 -0.04 0.04 0.05 -0.04 3.95 3.96 1shmB1 SER 62 HB3 -0.01 -0.03 0.04 -0.04 3.93 3.89 1shmB1 VAL 63 H -0.04 0.27 -0.24 -0.55 8.24 7.68 1shmB1 VAL 63 HA -0.39 0.27 0.97 -0.75 4.13 4.23 1shmB1 VAL 63 HB -0.71 -0.09 0.11 -0.04 2.12 1.39 1shmB1 VAL 63 HG13 -0.27 -0.01 -0.12 -0.04 0.97 0.53 1shmB1 VAL 63 HG23 0.17 -0.00 -0.02 -0.04 0.95 1.06 1shmB1 ARG 64 H -0.04 0.25 -0.16 -0.55 8.46 7.96 1shmB1 ARG 64 HA -0.20 0.01 0.47 -0.75 4.34 3.87 1shmB1 ARG 64 HB2 -0.05 0.13 0.09 -0.04 1.90 2.03 1shmB1 ARG 64 HB3 -0.12 -0.03 0.00 -0.04 1.80 1.61 1shmB1 ARG 64 HG2 -0.10 -0.06 -0.01 -0.04 1.67 1.46 1shmB1 ARG 64 HG3 0.05 0.09 -0.10 -0.04 1.67 1.66 1shmB1 ARG 64 HD2 0.01 0.05 0.05 -0.04 3.22 3.29 1shmB1 ARG 64 HD3 -0.01 -0.03 -0.01 -0.04 3.22 3.14 1shmB1 GLY 65 H -0.16 0.14 0.17 -0.55 8.43 8.03 1shmB1 GLY 65 HA2 -0.07 -0.03 0.34 -0.51 4.01 3.74 1shmB1 GLY 65 HA3 -0.06 0.16 0.65 -0.51 4.01 4.25 1shmB1 ARG 66 H -0.05 0.33 -0.16 -0.55 8.46 8.02 1shmB1 ARG 66 HA 0.05 0.14 0.93 -0.75 4.34 4.70 1shmB1 ARG 66 HB2 -0.17 -0.01 0.02 -0.04 1.90 1.70 1shmB1 ARG 66 HB3 0.10 0.23 -0.03 -0.04 1.80 2.06 1shmB1 ARG 66 HG2 -0.01 -0.02 -0.15 -0.04 1.67 1.45 1shmB1 ARG 66 HG3 -0.05 -0.09 -0.66 -0.04 1.67 0.82 1shmB1 ARG 66 HD2 -0.07 -0.06 -0.07 -0.04 3.22 2.98 1shmB1 ARG 66 HD3 -0.17 0.09 -0.06 -0.04 3.22 3.03 1shmB1 PHE 67 H 0.10 0.48 0.28 -0.55 8.34 8.65 1shmB1 PHE 67 HA 0.01 0.37 1.05 -0.75 4.62 5.30 1shmB1 PHE 67 HB2 0.14 -0.02 0.04 -0.04 3.15 3.27 1shmB1 PHE 67 HB3 0.08 -0.05 -0.04 -0.04 3.06 3.01 1shmB1 PHE 67 HD2 0.05 -0.05 -0.32 -0.04 7.28 6.92 1shmB1 PHE 67 HE2 0.11 0.07 -0.13 -0.04 7.38 7.39 1shmB1 PHE 67 HZ 0.06 -0.01 -0.09 -0.04 7.32 7.23 1shmB1 THR 68 H 0.14 0.54 0.27 -0.55 8.28 8.68 1shmB1 THR 68 HA 0.35 0.11 0.82 -0.75 4.39 4.92 1shmB1 THR 68 HB 0.07 -0.08 0.08 -0.04 4.32 4.35 1shmB1 THR 68 HG23 0.10 0.00 -0.18 -0.04 1.22 1.11 1shmB1 ILE 69 H 0.37 0.16 0.13 -0.55 8.25 8.36 1shmB1 ILE 69 HA 0.18 0.33 1.03 -0.75 4.18 4.97 1shmB1 ILE 69 HB 0.07 -0.06 0.03 -0.04 1.89 1.88 1shmB1 ILE 69 HG12 0.23 0.03 -0.08 -0.04 1.49 1.63 1shmB1 ILE 69 HG13 0.44 0.18 0.07 -0.04 1.21 1.86 1shmB1 ILE 69 HG23 -0.10 -0.00 -0.04 -0.04 0.93 0.75 1shmB1 ILE 69 HD13 0.24 -0.04 -0.29 -0.04 0.88 0.75 1shmB1 SER 70 H 0.24 0.48 0.31 -0.55 8.46 8.94 1shmB1 SER 70 HA 0.08 0.15 0.54 -0.75 4.49 4.51 1shmB1 SER 70 HB2 0.08 -0.01 0.15 -0.04 3.95 4.13 1shmB1 SER 70 HB3 0.09 0.09 -0.19 -0.04 3.93 3.87 1shmB1 ARG 71 H 0.05 0.27 0.22 -0.55 8.46 8.45 1shmB1 ARG 71 HA 0.20 0.20 0.86 -0.75 4.34 4.86 1shmB1 ARG 71 HB2 -0.28 0.02 0.05 -0.04 1.90 1.64 1shmB1 ARG 71 HB3 -0.05 0.04 -0.04 -0.04 1.80 1.72 1shmB1 ARG 71 HG2 -0.61 0.02 -0.14 -0.04 1.67 0.90 1shmB1 ARG 71 HG3 -0.21 -0.08 -0.04 -0.04 1.67 1.30 1shmB1 ARG 71 HD2 -0.31 -0.03 -0.10 -0.04 3.22 2.73 1shmB1 ARG 71 HD3 -0.63 -0.04 -0.23 -0.04 3.22 2.28 1shmB1 ASP 72 H 0.19 0.71 0.24 -0.55 8.40 9.00 1shmB1 ASP 72 HA 0.09 0.11 0.74 -0.75 4.63 4.81 1shmB1 ASP 72 HB2 0.37 0.09 -0.10 -0.04 2.71 3.02 1shmB1 ASP 72 HB3 0.26 -0.02 0.13 -0.04 2.70 3.03 1shmB1 ASN 73 H 0.05 0.20 0.11 -0.55 8.53 8.34 1shmB1 ASN 73 HA 0.43 0.13 0.40 -0.75 4.76 4.97 1shmB1 ASN 73 HB2 0.07 -0.05 0.14 -0.04 2.88 3.00 1shmB1 ASN 73 HB3 0.17 0.09 0.03 -0.04 2.79 3.04 1shmB1 ASN 73 HD21 -0.16 0.07 0.01 -0.04 7.03 6.91 1shmB1 ASN 73 HD22 -0.03 -0.05 0.09 -0.04 7.74 7.70 1shmB1 ALA 74 H 0.09 0.06 0.01 -0.55 8.40 8.02 1shmB1 ALA 74 HA 0.08 0.14 0.44 -0.75 4.34 4.25 1shmB1 ALA 74 HB3 0.06 0.01 0.05 -0.04 1.41 1.49 1shmB1 LYS 75 H 0.12 -0.03 -0.35 -0.55 8.42 7.61 1shmB1 LYS 75 HA 0.07 0.16 0.62 -0.75 4.32 4.41 1shmB1 LYS 75 HB2 0.15 -0.02 0.01 -0.04 1.87 1.96 1shmB1 LYS 75 HB3 0.10 0.03 0.01 -0.04 1.79 1.89 1shmB1 LYS 75 HG2 0.09 0.05 -0.05 -0.04 1.46 1.51 1shmB1 LYS 75 HG3 0.11 -0.09 -0.04 -0.04 1.46 1.40 1shmB1 LYS 75 HD2 0.21 0.01 -0.05 -0.04 1.69 1.82 1shmB1 LYS 75 HD3 0.12 0.02 -0.04 -0.04 1.68 1.74 1shmB1 LYS 75 HE2 0.16 -0.05 -0.04 -0.04 2.99 3.02 1shmB1 LYS 75 HE3 0.20 0.01 -0.06 -0.04 2.99 3.10 1shmB1 LYS 76 H 0.17 0.20 -0.37 -0.55 8.42 7.86 1shmB1 LYS 76 HA 0.19 0.01 0.37 -0.75 4.32 4.14 1shmB1 LYS 76 HB2 -0.01 0.15 0.10 -0.04 1.87 2.06 1shmB1 LYS 76 HB3 -0.09 -0.08 0.23 -0.04 1.79 1.80 1shmB1 LYS 76 HG2 0.05 0.06 -0.17 -0.04 1.46 1.36 1shmB1 LYS 76 HG3 -0.03 -0.04 -0.03 -0.04 1.46 1.32 1shmB1 LYS 76 HD2 -0.14 -0.06 0.07 -0.04 1.69 1.52 1shmB1 LYS 76 HD3 0.11 0.07 0.14 -0.04 1.68 1.96 1shmB1 LYS 76 HE2 -0.05 0.25 0.07 -0.04 2.99 3.22 1shmB1 LYS 76 HE3 0.00 -0.09 0.00 -0.04 2.99 2.86 1shmB1 THR 77 H 0.22 0.35 0.09 -0.55 8.28 8.39 1shmB1 THR 77 HA -0.03 0.36 1.05 -0.75 4.39 5.01 1shmB1 THR 77 HB -0.03 -0.14 -0.07 -0.04 4.32 4.04 1shmB1 THR 77 HG23 -0.53 -0.01 -0.24 -0.04 1.22 0.40 1shmB1 VAL 78 H -0.06 0.56 0.35 -0.55 8.24 8.54 1shmB1 VAL 78 HA 0.11 0.20 1.02 -0.75 4.13 4.71 1shmB1 VAL 78 HB 0.30 -0.02 -0.02 -0.04 2.12 2.35 1shmB1 VAL 78 HG13 -0.11 0.01 -0.05 -0.04 0.97 0.77 1shmB1 VAL 78 HG23 0.32 0.03 -0.05 -0.04 0.95 1.20 1shmB1 TYR 79 H 0.34 0.66 0.32 -0.55 8.29 9.06 1shmB1 TYR 79 HA 0.28 0.37 1.01 -0.75 4.56 5.46 1shmB1 TYR 79 HB2 0.10 -0.09 -0.06 -0.04 3.06 2.97 1shmB1 TYR 79 HB3 0.05 0.05 -0.05 -0.04 2.98 2.99 1shmB1 TYR 79 HD2 0.09 0.05 -0.28 -0.04 7.15 6.97 1shmB1 TYR 79 HE2 0.08 -0.02 -0.22 -0.04 6.85 6.65 1shmB1 LEU 80 H -0.12 0.60 0.18 -0.55 8.37 8.49 1shmB1 LEU 80 HA -0.11 0.24 0.71 -0.75 4.35 4.44 1shmB1 LEU 80 HB2 -1.59 -0.01 -0.12 -0.04 1.64 -0.13 1shmB1 LEU 80 HB3 -1.06 -0.08 0.11 -0.04 1.64 0.58 1shmB1 LEU 80 HG -0.51 0.06 -0.30 -0.04 1.64 0.85 1shmB1 LEU 80 HD13 0.02 0.01 -0.18 -0.04 0.93 0.73 1shmB1 LEU 80 HD23 -0.47 -0.01 -0.13 -0.04 0.89 0.23 1shmB1 GLN 81 H -0.04 0.61 0.20 -0.55 8.47 8.69 1shmB1 GLN 81 HA -0.14 0.13 0.86 -0.75 4.36 4.45 1shmB1 GLN 81 HB2 -0.04 -0.02 0.07 -0.04 2.15 2.12 1shmB1 GLN 81 HB3 -0.01 -0.02 0.19 -0.04 2.02 2.15 1shmB1 GLN 81 HG2 -0.02 -0.02 -0.06 -0.04 2.40 2.25 1shmB1 GLN 81 HG3 -0.04 0.04 -0.27 -0.04 2.39 2.09 1shmB1 GLN 81 HE21 -0.05 -0.03 -0.11 -0.04 6.97 6.73 1shmB1 GLN 81 HE22 -0.04 -0.00 -0.16 -0.04 7.69 7.45 1shmB1 MET 82 H -0.24 0.73 0.33 -0.55 8.47 8.75 1shmB1 MET 82 HA -0.43 0.14 0.87 -0.75 4.52 4.35 1shmB1 MET 82 HB2 -0.41 -0.10 0.14 -0.04 2.15 1.74 1shmB1 MET 82 HB3 -0.60 0.04 -0.06 -0.04 2.03 1.37 1shmB1 MET 82 HG2 -2.09 0.01 -0.18 -0.04 2.63 0.34 1shmB1 MET 82 HG3 -0.81 -0.02 -0.50 -0.04 2.56 1.19 1shmB1 MET 82 HE3 -0.82 0.01 -0.12 -0.04 2.10 1.13 1shmB1 ASN 82 H 0.17 0.55 0.13 -0.55 8.53 8.84 1shmB1 ASN 82 HA 0.02 0.10 0.89 -0.75 4.76 5.01 1shmB1 ASN 82 HB2 0.07 0.21 0.13 -0.04 2.88 3.25 1shmB1 ASN 82 HB3 0.03 -0.06 0.11 -0.04 2.79 2.83 1shmB1 ASN 82 HD21 0.00 -0.07 -0.09 -0.04 7.03 6.83 1shmB1 ASN 82 HD22 0.03 0.09 -0.05 -0.04 7.74 7.77 1shmB1 SER 82 H 0.03 0.17 0.08 -0.55 8.46 8.19 1shmB1 SER 82 HA 0.03 0.08 0.33 -0.75 4.49 4.18 1shmB1 SER 82 HB2 0.04 0.11 -0.04 -0.04 3.95 4.03 1shmB1 SER 82 HB3 0.02 -0.04 0.13 -0.04 3.93 4.01 1shmB1 LEU 82 H 0.05 0.53 -0.23 -0.55 8.37 8.17 1shmB1 LEU 82 HA 0.16 0.09 0.23 -0.75 4.35 4.07 1shmB1 LEU 82 HB2 0.03 -0.00 -0.15 -0.04 1.64 1.48 1shmB1 LEU 82 HB3 0.06 -0.02 -0.25 -0.04 1.64 1.38 1shmB1 LEU 82 HG 0.04 0.09 -0.36 -0.04 1.64 1.37 1shmB1 LEU 82 HD13 -0.06 -0.03 -0.39 -0.04 0.93 0.40 1shmB1 LEU 82 HD23 0.08 -0.01 -0.18 -0.04 0.89 0.74 1shmB1 LYS 83 H 0.10 0.17 0.15 -0.55 8.42 8.29 1shmB1 LYS 83 HA 0.04 0.20 0.82 -0.75 4.32 4.62 1shmB1 LYS 83 HB2 0.04 -0.05 0.04 -0.04 1.87 1.87 1shmB1 LYS 83 HB3 0.03 -0.04 0.08 -0.04 1.79 1.81 1shmB1 LYS 83 HG2 0.02 0.00 -0.06 -0.04 1.46 1.38 1shmB1 LYS 83 HG3 0.03 0.24 -0.20 -0.04 1.46 1.49 1shmB1 LYS 83 HD2 -0.01 0.04 -0.01 -0.04 1.69 1.67 1shmB1 LYS 83 HD3 0.00 -0.08 -0.01 -0.04 1.68 1.55 1shmB1 LYS 83 HE2 -0.00 0.10 -0.01 -0.04 2.99 3.04 1shmB1 LYS 83 HE3 -0.02 0.01 -0.01 -0.04 2.99 2.94 1shmB1 PRO 84 HA 0.04 0.26 0.46 -0.51 4.44 4.70 1shmB1 PRO 84 HB2 0.03 -0.00 0.07 -0.04 2.28 2.34 1shmB1 PRO 84 HB3 0.03 0.05 0.10 -0.04 2.02 2.15 1shmB1 PRO 84 HG2 0.02 0.03 0.06 -0.04 2.03 2.10 1shmB1 PRO 84 HG3 0.02 0.07 -0.11 -0.04 2.03 1.97 1shmB1 PRO 84 HD2 0.03 0.10 0.19 -0.04 3.68 3.96 1shmB1 PRO 84 HD3 0.03 0.18 0.18 -0.04 3.65 3.99 1shmB1 GLU 85 H 0.04 0.09 -0.26 -0.55 8.60 7.93 1shmB1 GLU 85 HA 0.04 0.12 0.39 -0.75 4.29 4.09 1shmB1 GLU 85 HB2 0.03 0.04 0.09 -0.04 2.09 2.21 1shmB1 GLU 85 HB3 0.03 -0.02 0.06 -0.04 1.99 2.01 1shmB1 GLU 85 HG2 0.04 0.02 -0.20 -0.04 2.34 2.16 1shmB1 GLU 85 HG3 0.02 0.03 -0.08 -0.04 2.34 2.26 1shmB1 ASP 86 H 0.10 0.47 -0.46 -0.55 8.40 7.96 1shmB1 ASP 86 HA 0.20 0.12 0.64 -0.75 4.63 4.83 1shmB1 ASP 86 HB2 0.18 0.10 -0.01 -0.04 2.71 2.94 1shmB1 ASP 86 HB3 0.36 -0.04 -0.00 -0.04 2.70 2.98 1shmB1 THR 87 H 0.10 0.44 -0.16 -0.55 8.28 8.11 1shmB1 THR 87 HA 0.14 0.17 0.51 -0.75 4.39 4.46 1shmB1 THR 87 HB 0.06 0.03 0.19 -0.04 4.32 4.56 1shmB1 THR 87 HG23 0.06 -0.02 0.02 -0.04 1.22 1.24 1shmB1 ALA 88 H 0.17 0.56 0.45 -0.55 8.40 9.04 1shmB1 ALA 88 HA 0.04 0.02 0.52 -0.75 4.34 4.16 1shmB1 ALA 88 HB3 -0.10 0.04 -0.33 -0.04 1.41 0.98 1shmB1 VAL 89 H 0.02 0.56 0.27 -0.55 8.24 8.53 1shmB1 VAL 89 HA 0.16 0.14 0.83 -0.75 4.13 4.50 1shmB1 VAL 89 HB 0.02 0.07 0.15 -0.04 2.12 2.32 1shmB1 VAL 89 HG13 0.09 -0.02 -0.24 -0.04 0.97 0.76 1shmB1 VAL 89 HG23 0.05 -0.01 -0.04 -0.04 0.95 0.90 1shmB1 TYR 90 H 0.37 0.65 0.31 -0.55 8.29 9.07 1shmB1 TYR 90 HA 0.26 0.33 1.00 -0.75 4.56 5.39 1shmB1 TYR 90 HB2 0.11 0.00 0.16 -0.04 3.06 3.29 1shmB1 TYR 90 HB3 0.26 -0.04 0.00 -0.04 2.98 3.16 1shmB1 TYR 90 HD2 0.07 0.02 -0.10 -0.04 7.15 7.10 1shmB1 TYR 90 HE2 0.14 0.08 -0.06 -0.04 6.85 6.97 1shmB1 THR 91 H 0.44 0.58 0.25 -0.55 8.28 9.01 1shmB1 THR 91 HA 0.33 0.04 0.96 -0.75 4.39 4.97 1shmB1 THR 91 HB 0.31 0.08 -0.10 -0.04 4.32 4.57 1shmB1 THR 91 HG23 0.10 0.00 -0.38 -0.04 1.22 0.90 1shmB1 CYS 92 H 0.06 0.05 0.14 -0.55 8.50 8.20 1shmB1 CYS 92 HA -0.43 0.35 0.98 -0.75 4.58 4.73 1shmB1 CYS 92 HB2 -1.18 -0.00 -0.03 -0.04 2.97 1.72 1shmB1 CYS 92 HB3 -0.28 -0.12 0.04 -0.04 2.97 2.56 1shmB1 GLY 93 H -0.16 0.61 0.36 -0.55 8.43 8.70 1shmB1 GLY 93 HA2 -0.60 0.35 0.93 -0.51 4.01 4.18 1shmB1 GLY 93 HA3 -0.98 -0.01 0.29 -0.51 4.01 2.80 1shmB1 ALA 94 H -0.37 0.58 0.32 -0.55 8.40 8.38 1shmB1 ALA 94 HA 0.07 0.32 0.92 -0.75 4.34 4.90 1shmB1 ALA 94 HB3 0.04 -0.00 -0.01 -0.04 1.41 1.39 1shmB1 GLY 95 H 0.37 0.63 0.23 -0.55 8.43 9.11 1shmB1 GLY 95 HA2 -0.06 0.06 0.43 -0.51 4.01 3.93 1shmB1 GLY 95 HA3 0.05 0.26 0.45 -0.51 4.01 4.26 1shmB1 ARG 96 H 0.22 0.39 0.18 -0.55 8.46 8.69 1shmB1 ARG 96 HA 0.17 0.00 0.99 -0.75 4.34 4.75 1shmB1 ARG 96 HB2 0.12 0.04 0.17 -0.04 1.90 2.18 1shmB1 ARG 96 HB3 0.08 0.07 0.02 -0.04 1.80 1.92 1shmB1 ARG 96 HG2 0.26 0.03 0.01 -0.04 1.67 1.93 1shmB1 ARG 96 HG3 0.25 0.02 -0.05 -0.04 1.67 1.84 1shmB1 ARG 96 HD2 0.07 0.01 0.02 -0.04 3.22 3.29 1shmB1 ARG 96 HD3 0.07 -0.02 0.06 -0.04 3.22 3.29 1shmB1 ILE 97 H -0.15 0.04 -0.00 -0.55 8.25 7.59 1shmB1 ILE 97 HA -0.50 0.12 0.14 -0.75 4.18 3.19 1shmB1 ILE 97 HB -0.32 -0.05 0.05 -0.04 1.89 1.53 1shmB1 ILE 97 HG12 -1.69 0.05 -0.14 -0.04 1.49 -0.33 1shmB1 ILE 97 HG13 -1.49 -0.03 -0.21 -0.04 1.21 -0.56 1shmB1 ILE 97 HG23 -0.52 0.02 -0.01 -0.04 0.93 0.37 1shmB1 ILE 97 HD13 -0.55 -0.01 -0.19 -0.04 0.88 0.09 1shmB1 GLU 98 HA 0.08 -0.12 0.10 -0.75 4.29 3.61 1shmB1 GLU 98 HB2 -0.15 -0.02 -0.03 -0.04 2.09 1.85 1shmB1 GLU 98 HB3 0.18 -0.00 -0.06 -0.04 1.99 2.07 1shmB1 GLU 98 HG2 0.02 -0.00 -0.10 -0.04 2.34 2.21 1shmB1 GLU 98 HG3 0.06 0.04 -0.24 -0.04 2.34 2.16 1shmB1 SER 98 H 0.09 0.19 0.09 -0.55 8.46 8.29 1shmB1 SER 98 HA -0.04 0.13 0.18 -0.75 4.49 4.01 1shmB1 SER 98 HB2 0.02 0.03 0.05 -0.04 3.95 4.01 1shmB1 SER 98 HB3 0.02 0.01 0.08 -0.04 3.93 4.00 1shmB1 TRP 99 H 0.21 0.02 -0.24 -0.55 7.97 7.42 1shmB1 TRP 99 HA -0.07 0.12 0.41 -0.75 4.62 4.32 1shmB1 TRP 99 HB2 -0.06 0.11 -0.20 -0.04 3.23 3.05 1shmB1 TRP 99 HB3 -0.04 -0.05 0.73 -0.04 3.23 3.83 1shmB1 TRP 99 HD1 0.02 0.00 1.05 -0.04 7.22 8.26 1shmB1 TRP 99 HE1 0.13 0.02 -0.17 -0.04 10.20 10.14 1shmB1 TRP 99 HE3 -0.07 -0.09 -0.71 -0.04 7.59 6.69 1shmB1 TRP 99 HZ2 0.04 -0.00 -0.27 -0.04 7.44 7.16 1shmB1 TRP 99 HZ3 -0.02 0.07 -0.49 -0.04 7.13 6.65 1shmB1 TRP 99 HH2 0.00 -0.02 -0.56 -0.04 7.19 6.57 1shmB1 VAL 100 H -0.76 0.43 -0.48 -0.55 8.24 6.88 1shmB1 VAL 100 HA -0.98 -0.06 0.07 -0.75 4.13 2.40 1shmB1 VAL 100 HB -1.01 0.17 -0.03 -0.04 2.12 1.21 1shmB1 VAL 100 HG13 -2.21 -0.02 -0.26 -0.04 0.97 -1.56 1shmB1 VAL 100 HG23 -1.92 -0.05 -0.26 -0.04 0.95 -1.33 1shmB1 THR 101 H -0.61 0.41 0.42 -0.55 8.28 7.95 1shmB1 THR 101 HA -0.59 0.16 0.89 -0.75 4.39 4.09 1shmB1 THR 101 HB -1.64 0.02 0.24 -0.04 4.32 2.90 1shmB1 THR 101 HG23 -1.53 -0.01 -0.00 -0.04 1.22 -0.37 1shmB1 TRP 102 H -0.43 0.41 0.33 -0.55 7.97 7.74 1shmB1 TRP 102 HA -0.19 0.21 0.97 -0.75 4.62 4.85 1shmB1 TRP 102 HB2 -0.31 -0.13 0.04 -0.04 3.23 2.79 1shmB1 TRP 102 HB3 -0.19 0.10 -0.05 -0.04 3.23 3.05 1shmB1 TRP 102 HD1 -0.11 0.02 0.06 -0.04 7.22 7.14 1shmB1 TRP 102 HE1 -0.12 -0.04 0.00 -0.04 10.20 10.00 1shmB1 TRP 102 HE3 -0.46 -0.05 -0.12 -0.04 7.59 6.92 1shmB1 TRP 102 HZ2 -0.17 -0.02 -0.01 -0.04 7.44 7.20 1shmB1 TRP 102 HZ3 -1.62 -0.06 -0.12 -0.04 7.13 5.30 1shmB1 TRP 102 HH2 -0.59 -0.03 -0.04 -0.04 7.19 6.48 1shmB1 TRP 103 H 0.21 0.26 0.20 -0.55 7.97 8.09 1shmB1 TRP 103 HA -0.11 0.20 1.05 -0.75 4.62 5.01 1shmB1 TRP 103 HB2 -0.09 -0.03 0.06 -0.04 3.23 3.14 1shmB1 TRP 103 HB3 -0.10 0.15 -0.02 -0.04 3.23 3.21 1shmB1 TRP 103 HD1 -0.18 0.04 -0.17 -0.04 7.22 6.87 1shmB1 TRP 103 HE1 -0.30 0.08 -0.19 -0.04 10.20 9.74 1shmB1 TRP 103 HE3 -0.20 0.05 -0.19 -0.04 7.59 7.22 1shmB1 TRP 103 HZ2 -0.56 0.08 -0.12 -0.04 7.44 6.79 1shmB1 TRP 103 HZ3 -0.65 -0.04 -0.28 -0.04 7.13 6.11 1shmB1 TRP 103 HH2 -1.62 -0.04 -0.17 -0.04 7.19 5.32 1shmB1 GLY 104 H 0.15 0.54 0.27 -0.55 8.43 8.84 1shmB1 GLY 104 HA2 0.07 0.28 0.80 -0.51 4.01 4.64 1shmB1 GLY 104 HA3 0.07 -0.15 0.35 -0.51 4.01 3.76 1shmB1 GLN 105 H 0.07 0.12 0.27 -0.55 8.47 8.38 1shmB1 GLN 105 HA 0.04 0.16 0.52 -0.75 4.36 4.33 1shmB1 GLN 105 HB2 0.03 0.01 0.12 -0.04 2.15 2.27 1shmB1 GLN 105 HB3 0.04 0.01 0.15 -0.04 2.02 2.18 1shmB1 GLN 105 HG2 0.07 -0.14 0.22 -0.04 2.40 2.51 1shmB1 GLN 105 HG3 0.05 0.06 0.06 -0.04 2.39 2.51 1shmB1 GLN 105 HE21 0.03 -0.01 0.09 -0.04 6.97 7.04 1shmB1 GLN 105 HE22 0.03 0.01 0.08 -0.04 7.69 7.77 1shmB1 GLY 106 H 0.12 -0.13 0.00 -0.55 8.43 7.87 1shmB1 GLY 106 HA2 0.21 0.13 0.40 -0.51 4.01 4.23 1shmB1 GLY 106 HA3 0.12 0.17 0.58 -0.51 4.01 4.37 1shmB1 THR 107 H 0.23 0.52 0.29 -0.55 8.28 8.76 1shmB1 THR 107 HA 0.10 0.12 0.63 -0.75 4.39 4.50 1shmB1 THR 107 HB 0.14 0.09 -0.21 -0.04 4.32 4.30 1shmB1 THR 107 HG23 0.18 0.03 -0.11 -0.04 1.22 1.28 1shmB1 GLN 108 H 0.08 0.14 0.15 -0.55 8.47 8.30 1shmB1 GLN 108 HA 0.13 0.17 0.60 -0.75 4.36 4.50 1shmB1 GLN 108 HB2 0.06 0.01 0.03 -0.04 2.15 2.21 1shmB1 GLN 108 HB3 0.05 -0.04 0.10 -0.04 2.02 2.09 1shmB1 GLN 108 HG2 0.04 -0.03 -0.13 -0.04 2.40 2.24 1shmB1 GLN 108 HG3 0.06 0.01 -0.46 -0.04 2.39 1.97 1shmB1 GLN 108 HE21 0.05 -0.00 -0.12 -0.04 6.97 6.85 1shmB1 GLN 108 HE22 0.05 -0.03 -0.08 -0.04 7.69 7.59 1shmB1 VAL 109 H 0.17 0.72 0.43 -0.55 8.24 9.01 1shmB1 VAL 109 HA 0.01 0.09 0.98 -0.75 4.13 4.46 1shmB1 VAL 109 HB 0.21 0.12 0.21 -0.04 2.12 2.62 1shmB1 VAL 109 HG13 -0.07 -0.02 -0.25 -0.04 0.97 0.59 1shmB1 VAL 109 HG23 -0.25 -0.01 -0.12 -0.04 0.95 0.52 1shmB1 THR 110 H 0.02 0.79 0.36 -0.55 8.28 8.91 1shmB1 THR 110 HA 0.06 0.14 0.99 -0.75 4.39 4.82 1shmB1 THR 110 HB 0.03 0.01 0.02 -0.04 4.32 4.34 1shmB1 THR 110 HG23 0.04 0.02 -0.21 -0.04 1.22 1.03 1shmB1 VAL 111 H 0.05 0.25 0.08 -0.55 8.24 8.07 1shmB1 VAL 111 HA 0.02 0.40 0.84 -0.75 4.13 4.64 1shmB1 VAL 111 HB 0.06 0.01 -0.10 -0.04 2.12 2.04 1shmB1 VAL 111 HG13 0.04 -0.01 -0.66 -0.04 0.97 0.29 1shmB1 VAL 111 HG23 0.05 -0.01 -0.42 -0.04 0.95 0.53 1shmB1 SER 112 H 0.02 0.49 0.18 -0.55 8.46 8.60 1shmB1 SER 112 HA 0.02 0.11 0.69 -0.75 4.49 4.55 1shmB1 SER 112 HB2 0.01 -0.04 0.04 -0.04 3.95 3.93 1shmB1 SER 112 HB3 0.01 0.02 -0.01 -0.04 3.93 3.91 1shmB1 SER 113 H 0.02 0.15 0.10 -0.55 8.46 8.17 1shmB1 SER 113 HA 0.01 0.12 0.39 -0.75 4.49 4.26 1shmB1 SER 113 HB2 0.01 -0.00 0.12 -0.04 3.95 4.04 1shmB1 SER 113 HB3 0.01 0.04 0.09 -0.04 3.93 4.03