============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. TYR 8 0.840 16.167 54.266 23.335 -99.200 -91.000 PHE 36 1.000 24.685 39.249 19.180 -99.200 -91.000 HIS 39 0.900 19.492 43.012 31.424 -99.200 -91.000 TRP 56 1.040 13.892 34.991 21.089 -99.200 -91.000 TRP6 56 1.020 14.054 36.737 19.527 -99.200 -91.000 PHE 67 1.000 20.381 41.507 17.719 -99.200 -91.000 PHE 73 1.000 20.046 54.303 18.443 -99.200 -91.000 TYR 75 0.840 21.258 46.330 26.824 -99.200 -91.000 TRP 106 1.040 14.877 59.176 5.965 -99.200 -91.000 TRP6 106 1.020 14.719 61.475 6.525 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3m5bB1 PRO 5 HA 0.00 -0.10 0.21 -0.51 4.44 4.04 3m5bB1 PRO 5 HB2 0.01 0.14 0.05 -0.04 2.28 2.43 3m5bB1 PRO 5 HB3 0.00 -0.06 0.07 -0.04 2.02 2.00 3m5bB1 PRO 5 HG2 0.01 -0.01 -0.09 -0.04 2.03 1.90 3m5bB1 PRO 5 HG3 0.01 -0.04 -0.04 -0.04 2.03 1.92 3m5bB1 PRO 5 HD2 0.01 -0.01 0.01 -0.04 3.68 3.64 3m5bB1 PRO 5 HD3 0.00 -0.03 0.02 -0.04 3.65 3.61 3m5bB1 ILE 6 H 0.00 0.13 0.14 -0.55 8.25 7.97 3m5bB1 ILE 6 HA 0.00 0.09 0.64 -0.75 4.18 4.16 3m5bB1 ILE 6 HB 0.00 -0.05 0.03 -0.04 1.89 1.83 3m5bB1 ILE 6 HG12 -0.01 0.11 0.04 -0.04 1.49 1.59 3m5bB1 ILE 6 HG13 -0.01 -0.06 0.03 -0.04 1.21 1.14 3m5bB1 ILE 6 HG23 0.00 0.01 -0.24 -0.04 0.93 0.66 3m5bB1 ILE 6 HD13 -0.01 -0.01 -0.07 -0.04 0.88 0.74 3m5bB1 ARG 7 H 0.02 0.24 0.19 -0.55 8.46 8.35 3m5bB1 ARG 7 HA 0.03 0.31 0.88 -0.75 4.34 4.81 3m5bB1 ARG 7 HB2 0.02 0.01 -0.14 -0.04 1.90 1.76 3m5bB1 ARG 7 HB3 0.02 0.00 0.05 -0.04 1.80 1.84 3m5bB1 ARG 7 HG2 0.04 -0.01 -0.43 -0.04 1.67 1.22 3m5bB1 ARG 7 HG3 0.04 -0.04 -0.28 -0.04 1.67 1.34 3m5bB1 ARG 7 HD2 0.02 0.01 -0.09 -0.04 3.22 3.12 3m5bB1 ARG 7 HD3 0.02 -0.03 -0.13 -0.04 3.22 3.04 3m5bB1 LEU 8 H 0.07 0.59 0.19 -0.55 8.37 8.68 3m5bB1 LEU 8 HA 0.09 0.23 0.84 -0.75 4.35 4.75 3m5bB1 LEU 8 HB2 0.19 -0.09 0.12 -0.04 1.64 1.81 3m5bB1 LEU 8 HB3 0.15 0.06 -0.04 -0.04 1.64 1.77 3m5bB1 LEU 8 HG 0.04 0.06 -0.10 -0.04 1.64 1.59 3m5bB1 LEU 8 HD13 -0.07 -0.02 -0.13 -0.04 0.93 0.67 3m5bB1 LEU 8 HD23 0.02 0.02 -0.26 -0.04 0.89 0.63 3m5bB1 PRO 9 HA 0.03 -0.00 0.56 -0.51 4.44 4.51 3m5bB1 PRO 9 HB2 -0.00 0.04 -0.11 -0.04 2.28 2.17 3m5bB1 PRO 9 HB3 0.01 0.01 0.05 -0.04 2.02 2.05 3m5bB1 PRO 9 HG2 0.05 0.01 0.06 -0.04 2.03 2.12 3m5bB1 PRO 9 HG3 0.03 0.04 0.05 -0.04 2.03 2.11 3m5bB1 PRO 9 HD2 0.09 0.09 0.24 -0.04 3.68 4.06 3m5bB1 PRO 9 HD3 0.05 0.26 0.12 -0.04 3.65 4.05 3m5bB1 SER 10 H -0.11 0.12 0.07 -0.55 8.46 7.99 3m5bB1 SER 10 HA -0.95 0.19 0.72 -0.75 4.49 3.70 3m5bB1 SER 10 HB2 -0.59 0.22 -0.14 -0.04 3.95 3.40 3m5bB1 SER 10 HB3 -0.25 0.02 -0.26 -0.04 3.93 3.40 3m5bB1 PRO 11 HA -0.22 0.16 0.64 -0.51 4.44 4.52 3m5bB1 PRO 11 HB2 -0.39 0.01 0.08 -0.04 2.28 1.94 3m5bB1 PRO 11 HB3 -0.23 0.05 0.06 -0.04 2.02 1.85 3m5bB1 PRO 11 HG2 -1.26 0.03 -0.03 -0.04 2.03 0.73 3m5bB1 PRO 11 HG3 -0.31 0.03 0.03 -0.04 2.03 1.74 3m5bB1 PRO 11 HD2 -1.03 0.12 0.13 -0.04 3.68 2.86 3m5bB1 PRO 11 HD3 -0.35 0.25 0.14 -0.04 3.65 3.65 3m5bB1 TYR 12 H -0.30 0.15 -0.37 -0.55 8.29 7.22 3m5bB1 TYR 12 HA -0.09 0.13 0.56 -0.75 4.56 4.41 3m5bB1 TYR 12 HB2 -0.17 0.11 -0.01 -0.04 3.06 2.95 3m5bB1 TYR 12 HB3 -0.11 -0.00 0.08 -0.04 2.98 2.91 3m5bB1 TYR 12 HD2 -0.17 0.10 -0.03 -0.04 7.15 7.01 3m5bB1 TYR 12 HE2 0.07 -0.03 -0.05 -0.04 6.85 6.80 3m5bB1 GLY 13 H -0.07 0.19 -0.21 -0.55 8.43 7.80 3m5bB1 GLY 13 HA2 0.01 0.14 0.29 -0.51 4.01 3.94 3m5bB1 GLY 13 HA3 -0.02 0.13 0.33 -0.51 4.01 3.93 3m5bB1 SER 14 H -0.01 0.10 -0.44 -0.55 8.46 7.56 3m5bB1 SER 14 HA -0.01 0.21 0.80 -0.75 4.49 4.74 3m5bB1 SER 14 HB2 -0.02 0.04 -0.03 -0.04 3.95 3.89 3m5bB1 SER 14 HB3 -0.01 -0.03 0.08 -0.04 3.93 3.93 3m5bB1 ASP 15 H 0.02 0.37 -0.14 -0.55 8.40 8.10 3m5bB1 ASP 15 HA 0.01 0.04 0.51 -0.75 4.63 4.43 3m5bB1 ASP 15 HB2 0.06 0.07 0.15 -0.04 2.71 2.95 3m5bB1 ASP 15 HB3 0.02 0.12 0.23 -0.04 2.70 3.02 3m5bB1 ARG 16 H -0.01 0.19 0.21 -0.55 8.46 8.31 3m5bB1 ARG 16 HA -0.01 0.12 0.31 -0.75 4.34 4.01 3m5bB1 ARG 16 HB2 -0.01 0.07 0.17 -0.04 1.90 2.09 3m5bB1 ARG 16 HB3 -0.01 -0.06 0.14 -0.04 1.80 1.83 3m5bB1 ARG 16 HG2 -0.01 -0.02 -0.16 -0.04 1.67 1.44 3m5bB1 ARG 16 HG3 -0.01 0.04 0.04 -0.04 1.67 1.70 3m5bB1 ARG 16 HD2 -0.01 0.01 -0.01 -0.04 3.22 3.18 3m5bB1 ARG 16 HD3 -0.01 0.02 0.02 -0.04 3.22 3.22 3m5bB1 LEU 17 H -0.03 0.09 -0.09 -0.55 8.37 7.79 3m5bB1 LEU 17 HA -0.04 0.14 0.58 -0.75 4.35 4.28 3m5bB1 LEU 17 HB2 -0.04 0.01 0.05 -0.04 1.64 1.62 3m5bB1 LEU 17 HB3 -0.06 0.02 0.03 -0.04 1.64 1.58 3m5bB1 LEU 17 HG -0.02 -0.03 -0.01 -0.04 1.64 1.53 3m5bB1 LEU 17 HD13 -0.03 0.01 -0.01 -0.04 0.93 0.86 3m5bB1 LEU 17 HD23 -0.03 0.02 -0.03 -0.04 0.89 0.81 3m5bB1 VAL 18 H -0.05 0.11 -0.20 -0.55 8.24 7.54 3m5bB1 VAL 18 HA -0.14 0.03 0.57 -0.75 4.13 3.83 3m5bB1 VAL 18 HB -0.03 0.14 0.12 -0.04 2.12 2.32 3m5bB1 VAL 18 HG13 -0.10 0.03 -0.20 -0.04 0.97 0.65 3m5bB1 VAL 18 HG23 -0.14 -0.04 0.05 -0.04 0.95 0.78 3m5bB1 GLN 19 H -0.01 0.54 -0.09 -0.55 8.47 8.36 3m5bB1 GLN 19 HA 0.03 0.11 0.44 -0.75 4.36 4.19 3m5bB1 GLN 19 HB2 -0.00 0.09 0.06 -0.04 2.15 2.25 3m5bB1 GLN 19 HB3 0.01 -0.04 -0.08 -0.04 2.02 1.87 3m5bB1 GLN 19 HG2 0.01 0.01 0.01 -0.04 2.40 2.39 3m5bB1 GLN 19 HG3 0.00 0.01 -0.16 -0.04 2.39 2.20 3m5bB1 GLN 19 HE21 -0.00 -0.12 0.02 -0.04 6.97 6.84 3m5bB1 GLN 19 HE22 0.00 0.23 0.12 -0.04 7.69 7.99 3m5bB1 LEU 20 H -0.02 0.40 -0.12 -0.55 8.37 8.09 3m5bB1 LEU 20 HA -0.00 0.04 0.47 -0.75 4.35 4.10 3m5bB1 LEU 20 HB2 -0.02 0.13 0.18 -0.04 1.64 1.88 3m5bB1 LEU 20 HB3 -0.05 0.05 0.10 -0.04 1.64 1.70 3m5bB1 LEU 20 HG -0.02 -0.00 0.02 -0.04 1.64 1.60 3m5bB1 LEU 20 HD13 -0.03 -0.01 -0.03 -0.04 0.93 0.81 3m5bB1 LEU 20 HD23 -0.01 -0.00 -0.02 -0.04 0.89 0.82 3m5bB1 ALA 21 H -0.06 0.55 -0.15 -0.55 8.40 8.19 3m5bB1 ALA 21 HA -0.21 -0.02 0.39 -0.75 4.34 3.75 3m5bB1 ALA 21 HB3 -0.14 -0.00 0.14 -0.04 1.41 1.37 3m5bB1 ALA 22 H 0.12 0.53 -0.24 -0.55 8.40 8.26 3m5bB1 ALA 22 HA 0.20 -0.01 0.54 -0.75 4.34 4.31 3m5bB1 ALA 22 HB3 0.14 0.04 0.13 -0.04 1.41 1.68 3m5bB1 ARG 23 H 0.05 0.42 -0.11 -0.55 8.46 8.26 3m5bB1 ARG 23 HA 0.03 0.03 0.47 -0.75 4.34 4.12 3m5bB1 ARG 23 HB2 0.02 0.08 0.21 -0.04 1.90 2.17 3m5bB1 ARG 23 HB3 0.02 -0.07 -0.01 -0.04 1.80 1.69 3m5bB1 ARG 23 HG2 0.02 -0.04 0.03 -0.04 1.67 1.64 3m5bB1 ARG 23 HG3 0.02 0.11 0.05 -0.04 1.67 1.81 3m5bB1 ARG 23 HD2 0.01 -0.03 -0.01 -0.04 3.22 3.15 3m5bB1 ARG 23 HD3 0.01 -0.05 -0.01 -0.04 3.22 3.12 3m5bB1 LEU 24 H 0.05 0.46 -0.12 -0.55 8.37 8.22 3m5bB1 LEU 24 HA 0.05 -0.02 0.48 -0.75 4.35 4.11 3m5bB1 LEU 24 HB2 0.10 0.05 0.10 -0.04 1.64 1.85 3m5bB1 LEU 24 HB3 0.13 0.05 -0.09 -0.04 1.64 1.69 3m5bB1 LEU 24 HG 0.01 0.12 -0.01 -0.04 1.64 1.73 3m5bB1 LEU 24 HD13 -0.03 -0.04 -0.12 -0.04 0.93 0.69 3m5bB1 LEU 24 HD23 0.03 -0.03 -0.05 -0.04 0.89 0.80 3m5bB1 ARG 25 H 0.14 0.41 -0.16 -0.55 8.46 8.30 3m5bB1 ARG 25 HA 0.09 -0.11 0.16 -0.75 4.34 3.73 3m5bB1 ARG 25 HB2 0.07 0.17 0.16 -0.04 1.90 2.25 3m5bB1 ARG 25 HB3 -0.05 0.07 0.09 -0.04 1.80 1.87 3m5bB1 ARG 25 HG2 -0.10 -0.01 -0.12 -0.04 1.67 1.40 3m5bB1 ARG 25 HG3 -0.10 -0.10 -0.06 -0.04 1.67 1.37 3m5bB1 ARG 25 HD2 -0.76 -0.06 -0.02 -0.04 3.22 2.34 3m5bB1 ARG 25 HD3 -0.35 -0.00 -0.01 -0.04 3.22 2.81 3m5bB1 PRO 26 HA -0.05 0.02 0.25 -0.51 4.44 4.15 3m5bB1 PRO 26 HB2 -0.04 -0.03 0.10 -0.04 2.28 2.27 3m5bB1 PRO 26 HB3 -0.05 0.03 0.10 -0.04 2.02 2.06 3m5bB1 PRO 26 HG2 -0.02 -0.01 0.03 -0.04 2.03 1.99 3m5bB1 PRO 26 HG3 -0.03 0.01 0.09 -0.04 2.03 2.05 3m5bB1 PRO 26 HD2 -0.01 0.10 0.30 -0.04 3.68 4.04 3m5bB1 PRO 26 HD3 -0.03 0.12 0.30 -0.04 3.65 4.00 3m5bB1 ALA 27 H 0.04 0.56 0.02 -0.55 8.40 8.47 3m5bB1 ALA 27 HA 0.03 -0.02 0.53 -0.75 4.34 4.12 3m5bB1 ALA 27 HB3 0.05 0.02 0.05 -0.04 1.41 1.49 3m5bB1 LEU 28 H 0.05 0.12 0.14 -0.55 8.37 8.13 3m5bB1 LEU 28 HA 0.07 0.01 0.27 -0.75 4.35 3.95 3m5bB1 LEU 28 HB2 0.25 0.20 0.13 -0.04 1.64 2.18 3m5bB1 LEU 28 HB3 0.15 -0.08 0.20 -0.04 1.64 1.88 3m5bB1 LEU 28 HG 0.07 0.01 -0.20 -0.04 1.64 1.49 3m5bB1 LEU 28 HD13 0.04 -0.01 -0.02 -0.04 0.93 0.91 3m5bB1 LEU 28 HD23 0.05 -0.01 0.02 -0.04 0.89 0.91 3m5bB1 CYS 29 H -0.05 0.35 -0.47 -0.55 8.50 7.78 3m5bB1 CYS 29 HA -0.36 -0.05 0.45 -0.75 4.58 3.86 3m5bB1 CYS 29 HB2 -0.12 0.13 0.13 -0.04 2.97 3.07 3m5bB1 CYS 29 HB3 -0.15 -0.00 0.09 -0.04 2.97 2.87 3m5bB1 ASP 30 H 0.00 0.05 0.41 -0.55 8.40 8.31 3m5bB1 ASP 30 HA 0.02 0.21 0.81 -0.75 4.63 4.92 3m5bB1 ASP 30 HB2 0.05 -0.02 0.21 -0.04 2.71 2.91 3m5bB1 ASP 30 HB3 0.06 0.08 0.08 -0.04 2.70 2.87 3m5bB1 THR 31 H -0.00 0.37 0.13 -0.55 8.28 8.24 3m5bB1 THR 31 HA 0.08 0.23 0.86 -0.75 4.39 4.81 3m5bB1 THR 31 HB 0.07 -0.10 -0.09 -0.04 4.32 4.16 3m5bB1 THR 31 HG23 0.14 0.06 -0.07 -0.04 1.22 1.31 3m5bB1 LEU 32 H -0.09 0.64 0.08 -0.55 8.37 8.45 3m5bB1 LEU 32 HA -0.07 0.18 0.64 -0.75 4.35 4.35 3m5bB1 LEU 32 HB2 -0.04 0.02 -0.23 -0.04 1.64 1.35 3m5bB1 LEU 32 HB3 -0.07 -0.08 0.02 -0.04 1.64 1.47 3m5bB1 LEU 32 HG -0.08 0.03 -0.31 -0.04 1.64 1.24 3m5bB1 LEU 32 HD13 -0.05 0.01 -0.21 -0.04 0.93 0.64 3m5bB1 LEU 32 HD23 -0.04 -0.01 -0.10 -0.04 0.89 0.69 3m5bB1 ILE 33 H -0.12 0.57 0.15 -0.55 8.25 8.30 3m5bB1 ILE 33 HA -0.85 0.28 0.80 -0.75 4.18 3.66 3m5bB1 ILE 33 HB -0.23 -0.02 0.09 -0.04 1.89 1.70 3m5bB1 ILE 33 HG12 -0.17 0.00 -0.05 -0.04 1.49 1.23 3m5bB1 ILE 33 HG13 -0.51 -0.02 -0.05 -0.04 1.21 0.59 3m5bB1 ILE 33 HG23 -0.92 -0.00 -0.14 -0.04 0.93 -0.18 3m5bB1 ILE 33 HD13 -1.44 -0.01 -0.17 -0.04 0.88 -0.77 3m5bB1 THR 34 H -0.30 0.51 0.31 -0.55 8.28 8.25 3m5bB1 THR 34 HA 0.00 0.34 1.01 -0.75 4.39 4.99 3m5bB1 THR 34 HB -0.04 0.16 -0.10 -0.04 4.32 4.30 3m5bB1 THR 34 HG23 -0.07 -0.01 -0.25 -0.04 1.22 0.85 3m5bB1 VAL 35 H 0.08 0.66 0.06 -0.55 8.24 8.49 3m5bB1 VAL 35 HA -0.07 0.16 0.83 -0.75 4.13 4.30 3m5bB1 VAL 35 HB 0.17 -0.08 0.11 -0.04 2.12 2.29 3m5bB1 VAL 35 HG13 -0.02 -0.01 -0.18 -0.04 0.97 0.72 3m5bB1 VAL 35 HG23 -0.39 0.01 -0.25 -0.04 0.95 0.28 3m5bB1 GLY 36 H -0.01 0.20 0.10 -0.55 8.43 8.18 3m5bB1 GLY 36 HA2 0.00 0.05 0.33 -0.51 4.01 3.88 3m5bB1 GLY 36 HA3 0.01 -0.01 0.66 -0.51 4.01 4.16 3m5bB1 SER 37 H 0.00 0.08 0.20 -0.55 8.46 8.20 3m5bB1 SER 37 HA -0.01 0.22 0.75 -0.75 4.49 4.69 3m5bB1 SER 37 HB2 -0.02 0.02 0.13 -0.04 3.95 4.05 3m5bB1 SER 37 HB3 -0.01 -0.03 0.06 -0.04 3.93 3.91 3m5bB1 GLN 38 H 0.01 0.32 -0.04 -0.55 8.47 8.22 3m5bB1 GLN 38 HA -0.11 0.09 0.68 -0.75 4.36 4.27 3m5bB1 GLN 38 HB2 0.11 0.04 0.14 -0.04 2.15 2.40 3m5bB1 GLN 38 HB3 -0.20 0.06 0.04 -0.04 2.02 1.88 3m5bB1 GLN 38 HG2 0.01 -0.08 0.10 -0.04 2.40 2.39 3m5bB1 GLN 38 HG3 0.03 -0.04 0.04 -0.04 2.39 2.38 3m5bB1 GLN 38 HE21 -0.03 0.04 -0.06 -0.04 6.97 6.87 3m5bB1 GLN 38 HE22 -0.02 -0.10 -0.08 -0.04 7.69 7.45 3m5bB1 GLU 39 H -0.26 0.15 0.21 -0.55 8.60 8.15 3m5bB1 GLU 39 HA -0.06 0.24 0.84 -0.75 4.29 4.55 3m5bB1 GLU 39 HB2 -0.15 -0.03 0.10 -0.04 2.09 1.97 3m5bB1 GLU 39 HB3 -0.10 -0.00 -0.05 -0.04 1.99 1.80 3m5bB1 GLU 39 HG2 -0.06 0.03 -0.22 -0.04 2.34 2.05 3m5bB1 GLU 39 HG3 -0.08 0.07 -0.11 -0.04 2.34 2.18 3m5bB1 PHE 40 H 0.08 0.53 0.17 -0.55 8.34 8.56 3m5bB1 PHE 40 HA -0.02 0.20 0.89 -0.75 4.62 4.94 3m5bB1 PHE 40 HB2 0.08 -0.05 0.14 -0.04 3.15 3.27 3m5bB1 PHE 40 HB3 0.12 0.05 -0.02 -0.04 3.06 3.16 3m5bB1 PHE 40 HD2 -0.00 0.11 -0.16 -0.04 7.28 7.19 3m5bB1 PHE 40 HE2 0.04 -0.04 -0.10 -0.04 7.38 7.24 3m5bB1 PHE 40 HZ 0.11 -0.03 -0.03 -0.04 7.32 7.33 3m5bB1 PRO 41 HA -0.03 0.22 0.72 -0.51 4.44 4.84 3m5bB1 PRO 41 HB2 -0.08 -0.01 0.02 -0.04 2.28 2.18 3m5bB1 PRO 41 HB3 -0.06 0.06 0.14 -0.04 2.02 2.12 3m5bB1 PRO 41 HG2 -0.07 0.04 0.08 -0.04 2.03 2.05 3m5bB1 PRO 41 HG3 -0.06 0.02 0.06 -0.04 2.03 2.00 3m5bB1 PRO 41 HD2 -0.05 0.13 0.19 -0.04 3.68 3.90 3m5bB1 PRO 41 HD3 -0.09 0.12 -0.10 -0.04 3.65 3.53 3m5bB1 ALA 42 H -0.04 0.53 0.32 -0.55 8.40 8.66 3m5bB1 ALA 42 HA 0.05 0.14 0.56 -0.75 4.34 4.34 3m5bB1 ALA 42 HB3 0.16 0.02 -0.13 -0.04 1.41 1.42 3m5bB1 HIS 43 H 0.32 0.24 0.11 -0.55 8.41 8.54 3m5bB1 HIS 43 HA 0.08 0.03 0.88 -0.75 4.63 4.86 3m5bB1 HIS 43 HB2 0.06 -0.03 0.17 -0.04 3.26 3.42 3m5bB1 HIS 43 HB3 0.05 -0.04 0.08 -0.04 3.20 3.25 3m5bB1 HIS 43 HD2 0.06 0.11 -0.10 -0.04 6.97 7.00 3m5bB1 HIS 43 HE1 0.11 0.15 -0.03 -0.04 7.75 7.94 3m5bB1 SER 44 H 0.12 0.17 0.12 -0.55 8.46 8.32 3m5bB1 SER 44 HA 0.12 0.17 0.24 -0.75 4.49 4.27 3m5bB1 SER 44 HB2 0.09 0.05 -0.15 -0.04 3.95 3.90 3m5bB1 SER 44 HB3 0.11 0.09 -0.09 -0.04 3.93 4.00 3m5bB1 LEU 45 H 0.08 0.07 -0.19 -0.55 8.37 7.79 3m5bB1 LEU 45 HA 0.02 0.11 0.39 -0.75 4.35 4.12 3m5bB1 LEU 45 HB2 0.02 0.02 0.06 -0.04 1.64 1.70 3m5bB1 LEU 45 HB3 0.01 -0.02 0.03 -0.04 1.64 1.62 3m5bB1 LEU 45 HG -0.03 0.02 -0.21 -0.04 1.64 1.38 3m5bB1 LEU 45 HD13 -0.00 0.01 0.00 -0.04 0.93 0.90 3m5bB1 LEU 45 HD23 -0.01 0.01 -0.04 -0.04 0.89 0.80 3m5bB1 VAL 46 H 0.02 0.08 -0.23 -0.55 8.24 7.56 3m5bB1 VAL 46 HA -0.14 0.06 0.42 -0.75 4.13 3.72 3m5bB1 VAL 46 HB -0.15 0.05 0.11 -0.04 2.12 2.09 3m5bB1 VAL 46 HG13 -0.58 0.02 -0.13 -0.04 0.97 0.24 3m5bB1 VAL 46 HG23 -0.19 -0.02 -0.00 -0.04 0.95 0.70 3m5bB1 LEU 47 H 0.02 0.40 -0.14 -0.55 8.37 8.11 3m5bB1 LEU 47 HA 0.00 0.02 0.32 -0.75 4.35 3.94 3m5bB1 LEU 47 HB2 0.11 0.06 -0.03 -0.04 1.64 1.74 3m5bB1 LEU 47 HB3 0.14 -0.01 -0.22 -0.04 1.64 1.50 3m5bB1 LEU 47 HG 0.13 0.04 -0.08 -0.04 1.64 1.69 3m5bB1 LEU 47 HD13 0.21 0.00 -0.11 -0.04 0.93 0.99 3m5bB1 LEU 47 HD23 0.13 -0.01 -0.08 -0.04 0.89 0.89 3m5bB1 ALA 48 H 0.02 0.53 -0.23 -0.55 8.40 8.17 3m5bB1 ALA 48 HA 0.02 0.09 0.34 -0.75 4.34 4.03 3m5bB1 ALA 48 HB3 0.01 0.00 0.05 -0.04 1.41 1.43 3m5bB1 GLY 49 H -0.04 0.41 -0.32 -0.55 8.43 7.93 3m5bB1 GLY 49 HA2 -0.03 -0.01 0.47 -0.51 4.01 3.93 3m5bB1 GLY 49 HA3 -0.08 0.02 0.32 -0.51 4.01 3.76 3m5bB1 VAL 50 H -0.04 0.36 -0.38 -0.55 8.24 7.63 3m5bB1 VAL 50 HA 0.01 0.16 0.99 -0.75 4.13 4.53 3m5bB1 VAL 50 HB 0.04 -0.14 0.09 -0.04 2.12 2.06 3m5bB1 VAL 50 HG13 -0.25 -0.01 -0.10 -0.04 0.97 0.57 3m5bB1 VAL 50 HG23 -0.03 0.02 -0.02 -0.04 0.95 0.88 3m5bB1 SER 51 H 0.01 0.35 0.03 -0.55 8.46 8.31 3m5bB1 SER 51 HA 0.02 0.04 0.63 -0.75 4.49 4.43 3m5bB1 SER 51 HB2 0.05 0.23 0.03 -0.04 3.95 4.22 3m5bB1 SER 51 HB3 0.06 -0.07 -0.23 -0.04 3.93 3.64 3m5bB1 GLN 52 H 0.01 0.20 0.14 -0.55 8.47 8.28 3m5bB1 GLN 52 HA -0.00 0.10 0.56 -0.75 4.36 4.26 3m5bB1 GLN 52 HB2 -0.00 0.02 0.16 -0.04 2.15 2.28 3m5bB1 GLN 52 HB3 -0.01 -0.02 0.11 -0.04 2.02 2.07 3m5bB1 GLN 52 HG2 -0.02 -0.01 -0.04 -0.04 2.40 2.29 3m5bB1 GLN 52 HG3 -0.03 0.05 -0.12 -0.04 2.39 2.25 3m5bB1 GLN 52 HE21 -0.02 -0.02 0.02 -0.04 6.97 6.91 3m5bB1 GLN 52 HE22 -0.03 0.01 0.00 -0.04 7.69 7.64 3m5bB1 GLN 53 H 0.01 0.13 -0.20 -0.55 8.47 7.86 3m5bB1 GLN 53 HA -0.06 0.05 0.30 -0.75 4.36 3.90 3m5bB1 GLN 53 HB2 0.04 0.11 0.10 -0.04 2.15 2.36 3m5bB1 GLN 53 HB3 0.03 -0.00 -0.03 -0.04 2.02 1.98 3m5bB1 GLN 53 HG2 0.01 0.08 0.04 -0.04 2.40 2.50 3m5bB1 GLN 53 HG3 -0.02 -0.05 0.01 -0.04 2.39 2.29 3m5bB1 GLN 53 HE21 0.01 -0.04 -0.07 -0.04 6.97 6.82 3m5bB1 GLN 53 HE22 0.01 0.06 0.01 -0.04 7.69 7.72 3m5bB1 LEU 54 H 0.08 0.13 -0.32 -0.55 8.37 7.71 3m5bB1 LEU 54 HA 0.35 0.11 0.42 -0.75 4.35 4.47 3m5bB1 LEU 54 HB2 0.14 0.15 0.00 -0.04 1.64 1.89 3m5bB1 LEU 54 HB3 0.25 -0.07 -0.02 -0.04 1.64 1.75 3m5bB1 LEU 54 HG 0.19 -0.02 -0.07 -0.04 1.64 1.70 3m5bB1 LEU 54 HD13 0.15 -0.01 -0.08 -0.04 0.93 0.95 3m5bB1 LEU 54 HD23 0.42 -0.00 -0.09 -0.04 0.89 1.17 3m5bB1 GLY 55 H 0.05 0.34 -0.32 -0.55 8.43 7.95 3m5bB1 GLY 55 HA2 0.09 -0.02 0.35 -0.51 4.01 3.92 3m5bB1 GLY 55 HA3 0.04 -0.03 0.31 -0.51 4.01 3.81 3m5bB1 ARG 56 H 0.19 0.50 0.13 -0.55 8.46 8.73 3m5bB1 ARG 56 HA -0.00 0.00 0.69 -0.75 4.34 4.28 3m5bB1 ARG 56 HB2 -0.25 0.08 -0.33 -0.04 1.90 1.36 3m5bB1 ARG 56 HB3 -0.26 0.03 -0.06 -0.04 1.80 1.47 3m5bB1 ARG 56 HG2 -0.24 0.18 -0.19 -0.04 1.67 1.38 3m5bB1 ARG 56 HG3 -0.21 -0.08 -0.01 -0.04 1.67 1.34 3m5bB1 ARG 56 HD2 -0.54 -0.02 -0.06 -0.04 3.22 2.56 3m5bB1 ARG 56 HD3 -1.54 0.03 -0.09 -0.04 3.22 1.58 3m5bB1 ARG 57 H 0.07 0.06 0.09 -0.55 8.46 8.13 3m5bB1 ARG 57 HA 0.16 0.05 0.52 -0.75 4.34 4.31 3m5bB1 ARG 57 HB2 0.06 -0.01 0.08 -0.04 1.90 1.99 3m5bB1 ARG 57 HB3 0.08 0.06 0.17 -0.04 1.80 2.06 3m5bB1 ARG 57 HG2 0.07 -0.07 0.01 -0.04 1.67 1.65 3m5bB1 ARG 57 HG3 0.06 -0.02 0.01 -0.04 1.67 1.68 3m5bB1 ARG 57 HD2 0.04 -0.03 0.01 -0.04 3.22 3.20 3m5bB1 ARG 57 HD3 0.04 0.02 0.02 -0.04 3.22 3.26 3m5bB1 GLY 58 H 0.11 0.53 0.40 -0.55 8.43 8.93 3m5bB1 GLY 58 HA2 0.09 0.01 0.39 -0.51 4.01 3.99 3m5bB1 GLY 58 HA3 0.14 0.08 0.49 -0.51 4.01 4.20 3m5bB1 GLN 59 H 0.12 0.11 0.18 -0.55 8.47 8.33 3m5bB1 GLN 59 HA -0.05 0.31 0.89 -0.75 4.36 4.76 3m5bB1 GLN 59 HB2 0.01 -0.05 0.03 -0.04 2.15 2.10 3m5bB1 GLN 59 HB3 0.05 -0.05 0.14 -0.04 2.02 2.11 3m5bB1 GLN 59 HG2 0.01 -0.04 -0.27 -0.04 2.40 2.05 3m5bB1 GLN 59 HG3 -0.07 0.18 -0.01 -0.04 2.39 2.45 3m5bB1 GLN 59 HE21 -0.01 -0.02 -0.08 -0.04 6.97 6.82 3m5bB1 GLN 59 HE22 -0.01 -0.00 -0.13 -0.04 7.69 7.50 3m5bB1 TRP 60 H -0.39 0.54 0.35 -0.55 7.97 7.93 3m5bB1 TRP 60 HA -0.01 0.04 0.55 -0.75 4.62 4.45 3m5bB1 TRP 60 HB2 -0.02 -0.00 0.05 -0.04 3.23 3.22 3m5bB1 TRP 60 HB3 -0.01 0.10 -0.05 -0.04 3.23 3.24 3m5bB1 TRP 60 HD1 0.01 0.01 -0.62 -0.04 7.22 6.57 3m5bB1 TRP 60 HE1 0.02 0.30 -0.14 -0.04 10.20 10.33 3m5bB1 TRP 60 HE3 -0.04 0.14 -0.39 -0.04 7.59 7.26 3m5bB1 TRP 60 HZ2 0.03 0.14 0.02 -0.04 7.44 7.59 3m5bB1 TRP 60 HZ3 -0.06 -0.08 -0.14 -0.04 7.13 6.81 3m5bB1 TRP 60 HH2 0.01 -0.06 -0.09 -0.04 7.19 7.00 3m5bB1 ALA 61 H 0.23 0.13 0.17 -0.55 8.40 8.38 3m5bB1 ALA 61 HA -0.05 0.18 0.78 -0.75 4.34 4.49 3m5bB1 ALA 61 HB3 0.04 0.00 0.06 -0.04 1.41 1.47 3m5bB1 LEU 62 H -0.12 0.73 0.42 -0.55 8.37 8.86 3m5bB1 LEU 62 HA 0.13 0.09 0.76 -0.75 4.35 4.57 3m5bB1 LEU 62 HB2 -0.38 0.01 0.03 -0.04 1.64 1.27 3m5bB1 LEU 62 HB3 -0.26 -0.01 0.12 -0.04 1.64 1.44 3m5bB1 LEU 62 HG -0.05 0.05 -0.10 -0.04 1.64 1.50 3m5bB1 LEU 62 HD13 0.00 0.00 -0.07 -0.04 0.93 0.83 3m5bB1 LEU 62 HD23 -0.44 -0.01 -0.11 -0.04 0.89 0.30 3m5bB1 GLY 63 H 0.06 0.14 0.06 -0.55 8.43 8.15 3m5bB1 GLY 63 HA2 0.01 0.23 0.95 -0.51 4.01 4.69 3m5bB1 GLY 63 HA3 0.02 -0.03 0.43 -0.51 4.01 3.93 3m5bB1 GLU 64 H 0.02 0.16 0.15 -0.55 8.60 8.38 3m5bB1 GLU 64 HA 0.02 0.05 0.31 -0.75 4.29 3.92 3m5bB1 GLU 64 HB2 0.03 0.02 -0.52 -0.04 2.09 1.58 3m5bB1 GLU 64 HB3 0.03 0.05 0.11 -0.04 1.99 2.14 3m5bB1 GLU 64 HG2 0.02 0.04 0.04 -0.04 2.34 2.40 3m5bB1 GLU 64 HG3 0.02 -0.05 0.05 -0.04 2.34 2.33 3m5bB1 GLY 65 H 0.01 -0.00 -0.35 -0.55 8.43 7.54 3m5bB1 GLY 65 HA2 0.01 -0.01 0.19 -0.51 4.01 3.69 3m5bB1 GLY 65 HA3 0.01 0.04 0.40 -0.51 4.01 3.95 3m5bB1 ILE 66 H 0.01 0.43 -0.22 -0.55 8.25 7.93 3m5bB1 ILE 66 HA 0.03 0.08 0.77 -0.75 4.18 4.31 3m5bB1 ILE 66 HB 0.01 0.05 0.00 -0.04 1.89 1.91 3m5bB1 ILE 66 HG12 0.04 -0.03 -0.10 -0.04 1.49 1.37 3m5bB1 ILE 66 HG13 0.03 0.11 -0.27 -0.04 1.21 1.03 3m5bB1 ILE 66 HG23 0.09 0.01 -0.17 -0.04 0.93 0.82 3m5bB1 ILE 66 HD13 0.07 -0.00 -0.07 -0.04 0.88 0.83 3m5bB1 SER 67 H 0.04 0.11 0.11 -0.55 8.46 8.17 3m5bB1 SER 67 HA 0.04 0.21 0.56 -0.75 4.49 4.54 3m5bB1 SER 67 HB2 0.04 0.04 0.13 -0.04 3.95 4.12 3m5bB1 SER 67 HB3 0.03 0.11 0.10 -0.04 3.93 4.14 3m5bB1 PRO 68 HA 0.20 0.13 0.52 -0.51 4.44 4.77 3m5bB1 PRO 68 HB2 0.13 -0.00 0.03 -0.04 2.28 2.39 3m5bB1 PRO 68 HB3 0.25 0.09 0.08 -0.04 2.02 2.40 3m5bB1 PRO 68 HG2 0.07 0.02 0.09 -0.04 2.03 2.17 3m5bB1 PRO 68 HG3 0.10 0.23 0.06 -0.04 2.03 2.38 3m5bB1 PRO 68 HD2 0.06 0.06 0.20 -0.04 3.68 3.96 3m5bB1 PRO 68 HD3 0.05 0.19 0.14 -0.04 3.65 3.99 3m5bB1 SER 69 H 0.08 0.10 -0.16 -0.55 8.46 7.95 3m5bB1 SER 69 HA 0.11 0.17 0.49 -0.75 4.49 4.50 3m5bB1 SER 69 HB2 0.05 0.07 0.03 -0.04 3.95 4.06 3m5bB1 SER 69 HB3 0.06 0.03 0.06 -0.04 3.93 4.04 3m5bB1 THR 70 H 0.06 0.02 -0.18 -0.55 8.28 7.63 3m5bB1 THR 70 HA 0.02 0.09 0.49 -0.75 4.39 4.24 3m5bB1 THR 70 HB 0.05 0.05 0.05 -0.04 4.32 4.43 3m5bB1 THR 70 HG23 0.03 0.03 -0.23 -0.04 1.22 1.00 3m5bB1 PHE 71 H 0.12 0.53 -0.22 -0.55 8.34 8.22 3m5bB1 PHE 71 HA -0.11 0.02 0.40 -0.75 4.62 4.17 3m5bB1 PHE 71 HB2 -0.17 0.03 -0.05 -0.04 3.15 2.91 3m5bB1 PHE 71 HB3 -0.38 0.05 0.01 -0.04 3.06 2.70 3m5bB1 PHE 71 HD2 -1.00 0.01 -0.15 -0.04 7.28 6.10 3m5bB1 PHE 71 HE2 -0.31 0.04 -0.11 -0.04 7.38 6.96 3m5bB1 PHE 71 HZ -0.16 0.03 -0.09 -0.04 7.32 7.06 3m5bB1 ALA 72 H 0.05 0.53 -0.18 -0.55 8.40 8.25 3m5bB1 ALA 72 HA -0.06 0.03 0.42 -0.75 4.34 3.98 3m5bB1 ALA 72 HB3 0.21 0.04 0.08 -0.04 1.41 1.71 3m5bB1 GLN 73 H -0.02 0.37 -0.30 -0.55 8.47 7.98 3m5bB1 GLN 73 HA 0.02 0.04 0.48 -0.75 4.36 4.14 3m5bB1 GLN 73 HB2 -0.01 0.13 0.15 -0.04 2.15 2.37 3m5bB1 GLN 73 HB3 0.00 -0.04 -0.04 -0.04 2.02 1.90 3m5bB1 GLN 73 HG2 0.02 -0.00 0.01 -0.04 2.40 2.39 3m5bB1 GLN 73 HG3 0.02 0.12 0.07 -0.04 2.39 2.56 3m5bB1 GLN 73 HE21 0.02 -0.11 -0.01 -0.04 6.97 6.82 3m5bB1 GLN 73 HE22 0.02 0.06 -0.00 -0.04 7.69 7.73 3m5bB1 LEU 74 H -0.13 0.44 -0.11 -0.55 8.37 8.02 3m5bB1 LEU 74 HA -0.05 -0.01 0.38 -0.75 4.35 3.91 3m5bB1 LEU 74 HB2 -0.09 -0.01 0.07 -0.04 1.64 1.57 3m5bB1 LEU 74 HB3 -0.34 0.12 0.13 -0.04 1.64 1.51 3m5bB1 LEU 74 HG -0.04 -0.07 -0.02 -0.04 1.64 1.47 3m5bB1 LEU 74 HD13 0.03 -0.01 -0.14 -0.04 0.93 0.76 3m5bB1 LEU 74 HD23 -0.15 0.01 -0.27 -0.04 0.89 0.44 3m5bB1 LEU 75 H -0.44 0.64 -0.16 -0.55 8.37 7.86 3m5bB1 LEU 75 HA -0.11 -0.02 0.36 -0.75 4.35 3.83 3m5bB1 LEU 75 HB2 -0.81 0.03 0.02 -0.04 1.64 0.84 3m5bB1 LEU 75 HB3 -0.21 0.07 0.05 -0.04 1.64 1.51 3m5bB1 LEU 75 HG 0.02 -0.00 -0.11 -0.04 1.64 1.51 3m5bB1 LEU 75 HD13 0.10 -0.03 -0.04 -0.04 0.93 0.91 3m5bB1 LEU 75 HD23 0.09 0.03 -0.08 -0.04 0.89 0.88 3m5bB1 ASN 76 H -0.02 0.53 -0.12 -0.55 8.53 8.38 3m5bB1 ASN 76 HA 0.08 0.02 0.51 -0.75 4.76 4.61 3m5bB1 ASN 76 HB2 0.06 0.10 0.15 -0.04 2.88 3.15 3m5bB1 ASN 76 HB3 0.07 -0.01 -0.06 -0.04 2.79 2.75 3m5bB1 ASN 76 HD21 0.03 -0.07 -0.02 -0.04 7.03 6.93 3m5bB1 ASN 76 HD22 0.04 -0.04 -0.02 -0.04 7.74 7.67 3m5bB1 PHE 77 H 0.20 0.49 -0.23 -0.55 8.34 8.25 3m5bB1 PHE 77 HA 0.07 0.26 0.37 -0.75 4.62 4.57 3m5bB1 PHE 77 HB2 0.03 0.04 0.05 -0.04 3.15 3.23 3m5bB1 PHE 77 HB3 0.03 0.10 0.13 -0.04 3.06 3.28 3m5bB1 PHE 77 HD2 0.09 0.05 -0.16 -0.04 7.28 7.22 3m5bB1 PHE 77 HE2 0.07 0.03 -0.23 -0.04 7.38 7.21 3m5bB1 PHE 77 HZ -0.02 0.05 -0.11 -0.04 7.32 7.20 3m5bB1 VAL 78 H 0.22 0.50 -0.14 -0.55 8.24 8.27 3m5bB1 VAL 78 HA 0.02 -0.04 0.35 -0.75 4.13 3.70 3m5bB1 VAL 78 HB 0.08 0.16 0.12 -0.04 2.12 2.44 3m5bB1 VAL 78 HG13 -0.20 -0.02 -0.16 -0.04 0.97 0.55 3m5bB1 VAL 78 HG23 0.09 0.03 -0.01 -0.04 0.95 1.01 3m5bB1 TYR 79 H 0.23 0.44 -0.33 -0.55 8.29 8.07 3m5bB1 TYR 79 HA -0.02 0.06 0.62 -0.75 4.56 4.47 3m5bB1 TYR 79 HB2 0.01 0.13 0.12 -0.04 3.06 3.28 3m5bB1 TYR 79 HB3 0.02 -0.03 0.13 -0.04 2.98 3.05 3m5bB1 TYR 79 HD2 0.02 0.13 -0.04 -0.04 7.15 7.21 3m5bB1 TYR 79 HE2 0.12 -0.01 -0.14 -0.04 6.85 6.78 3m5bB1 GLY 80 H 0.04 0.46 -0.52 -0.55 8.43 7.86 3m5bB1 GLY 80 HA2 -0.01 -0.23 0.11 -0.51 4.01 3.37 3m5bB1 GLY 80 HA3 0.03 0.13 0.40 -0.51 4.01 4.06 3m5bB1 GLU 81 H 0.05 0.50 -0.11 -0.55 8.60 8.50 3m5bB1 GLU 81 HA 0.01 0.08 0.78 -0.75 4.29 4.41 3m5bB1 GLU 81 HB2 0.06 -0.06 -0.15 -0.04 2.09 1.90 3m5bB1 GLU 81 HB3 0.04 0.07 -0.01 -0.04 1.99 2.04 3m5bB1 GLU 81 HG2 0.04 -0.01 -0.07 -0.04 2.34 2.26 3m5bB1 GLU 81 HG3 0.07 0.06 -0.08 -0.04 2.34 2.35 3m5bB1 SER 82 H 0.01 0.08 0.16 -0.55 8.46 8.16 3m5bB1 SER 82 HA 0.06 0.21 0.65 -0.75 4.49 4.65 3m5bB1 SER 82 HB2 0.04 0.02 -0.10 -0.04 3.95 3.88 3m5bB1 SER 82 HB3 0.01 -0.04 0.11 -0.04 3.93 3.98 3m5bB1 VAL 83 H 0.13 0.42 0.20 -0.55 8.24 8.43 3m5bB1 VAL 83 HA 0.07 0.16 0.86 -0.75 4.13 4.48 3m5bB1 VAL 83 HB 0.15 -0.03 0.08 -0.04 2.12 2.27 3m5bB1 VAL 83 HG13 0.04 -0.02 -0.21 -0.04 0.97 0.74 3m5bB1 VAL 83 HG23 0.16 0.06 -0.16 -0.04 0.95 0.97 3m5bB1 GLU 84 H 0.04 0.18 0.09 -0.55 8.60 8.36 3m5bB1 GLU 84 HA 0.03 0.25 0.75 -0.75 4.29 4.56 3m5bB1 GLU 84 HB2 0.02 -0.02 0.01 -0.04 2.09 2.07 3m5bB1 GLU 84 HB3 0.02 -0.03 0.08 -0.04 1.99 2.02 3m5bB1 GLU 84 HG2 0.01 -0.00 -0.12 -0.04 2.34 2.19 3m5bB1 GLU 84 HG3 0.02 0.06 -0.09 -0.04 2.34 2.28 3m5bB1 LEU 85 H 0.02 0.73 0.27 -0.55 8.37 8.83 3m5bB1 LEU 85 HA 0.01 0.12 0.84 -0.75 4.35 4.57 3m5bB1 LEU 85 HB2 0.01 0.12 -0.09 -0.04 1.64 1.63 3m5bB1 LEU 85 HB3 0.00 -0.02 -0.22 -0.04 1.64 1.37 3m5bB1 LEU 85 HG 0.01 0.06 -0.33 -0.04 1.64 1.34 3m5bB1 LEU 85 HD13 -0.01 -0.01 -0.24 -0.04 0.93 0.63 3m5bB1 LEU 85 HD23 0.01 0.00 -0.13 -0.04 0.89 0.73 3m5bB1 GLN 86 H 0.01 0.10 0.15 -0.55 8.47 8.18 3m5bB1 GLN 86 HA 0.00 0.29 0.97 -0.75 4.36 4.88 3m5bB1 GLN 86 HB2 0.00 -0.16 0.11 -0.04 2.15 2.06 3m5bB1 GLN 86 HB3 0.00 0.05 0.14 -0.04 2.02 2.17 3m5bB1 GLN 86 HG2 0.01 -0.02 0.01 -0.04 2.40 2.36 3m5bB1 GLN 86 HG3 0.01 0.03 0.02 -0.04 2.39 2.40 3m5bB1 GLN 86 HE21 0.01 0.06 -0.10 -0.04 6.97 6.89 3m5bB1 GLN 86 HE22 0.01 -0.01 -0.14 -0.04 7.69 7.51 3m5bB1 PRO 87 HA -0.01 0.12 0.40 -0.51 4.44 4.44 3m5bB1 PRO 87 HB2 -0.01 -0.00 0.06 -0.04 2.28 2.28 3m5bB1 PRO 87 HB3 -0.01 0.10 0.11 -0.04 2.02 2.18 3m5bB1 PRO 87 HG2 -0.01 0.06 0.11 -0.04 2.03 2.16 3m5bB1 PRO 87 HG3 -0.01 0.10 0.12 -0.04 2.03 2.20 3m5bB1 PRO 87 HD2 -0.00 0.08 0.25 -0.04 3.68 3.97 3m5bB1 PRO 87 HD3 -0.00 0.18 0.25 -0.04 3.65 4.04 3m5bB1 GLY 88 H -0.00 0.06 -0.37 -0.55 8.43 7.58 3m5bB1 GLY 88 HA2 -0.00 0.10 0.45 -0.51 4.01 4.06 3m5bB1 GLY 88 HA3 0.00 0.03 0.25 -0.51 4.01 3.78 3m5bB1 GLU 89 H 0.00 0.55 -0.12 -0.55 8.60 8.48 3m5bB1 GLU 89 HA 0.01 0.10 0.56 -0.75 4.29 4.20 3m5bB1 GLU 89 HB2 0.00 -0.01 0.17 -0.04 2.09 2.21 3m5bB1 GLU 89 HB3 0.01 0.01 0.11 -0.04 1.99 2.08 3m5bB1 GLU 89 HG2 0.01 0.02 -0.01 -0.04 2.34 2.32 3m5bB1 GLU 89 HG3 0.01 -0.08 0.01 -0.04 2.34 2.24 3m5bB1 LEU 90 H -0.01 0.31 -0.35 -0.55 8.37 7.78 3m5bB1 LEU 90 HA -0.01 0.05 0.23 -0.75 4.35 3.87 3m5bB1 LEU 90 HB2 -0.01 0.18 0.09 -0.04 1.64 1.85 3m5bB1 LEU 90 HB3 -0.02 0.02 -0.16 -0.04 1.64 1.45 3m5bB1 LEU 90 HG -0.01 -0.04 -0.12 -0.04 1.64 1.43 3m5bB1 LEU 90 HD13 -0.04 0.03 -0.16 -0.04 0.93 0.72 3m5bB1 LEU 90 HD23 -0.02 -0.01 -0.05 -0.04 0.89 0.77 3m5bB1 ARG 91 H -0.00 0.21 -0.05 -0.55 8.46 8.07 3m5bB1 ARG 91 HA 0.01 0.05 0.36 -0.75 4.34 4.00 3m5bB1 ARG 91 HB2 -0.00 0.04 0.10 -0.04 1.90 1.99 3m5bB1 ARG 91 HB3 0.00 0.07 0.10 -0.04 1.80 1.93 3m5bB1 ARG 91 HG2 0.01 -0.01 -0.16 -0.04 1.67 1.47 3m5bB1 ARG 91 HG3 0.01 -0.02 0.03 -0.04 1.67 1.65 3m5bB1 ARG 91 HD2 0.00 0.01 0.00 -0.04 3.22 3.20 3m5bB1 ARG 91 HD3 0.01 -0.01 -0.02 -0.04 3.22 3.16 3m5bB1 PRO 92 HA 0.01 0.07 0.48 -0.51 4.44 4.50 3m5bB1 PRO 92 HB2 0.01 0.06 0.01 -0.04 2.28 2.32 3m5bB1 PRO 92 HB3 0.02 -0.01 0.09 -0.04 2.02 2.07 3m5bB1 PRO 92 HG2 0.01 0.06 0.07 -0.04 2.03 2.13 3m5bB1 PRO 92 HG3 0.01 0.03 0.07 -0.04 2.03 2.10 3m5bB1 PRO 92 HD2 0.00 0.06 -0.62 -0.04 3.68 3.08 3m5bB1 PRO 92 HD3 0.00 0.11 0.06 -0.04 3.65 3.79 3m5bB1 LEU 93 H -0.00 0.41 -0.25 -0.55 8.37 7.99 3m5bB1 LEU 93 HA -0.01 -0.02 0.40 -0.75 4.35 3.97 3m5bB1 LEU 93 HB2 -0.01 0.22 0.17 -0.04 1.64 1.97 3m5bB1 LEU 93 HB3 -0.04 0.06 0.02 -0.04 1.64 1.64 3m5bB1 LEU 93 HG -0.02 -0.01 0.02 -0.04 1.64 1.59 3m5bB1 LEU 93 HD13 -0.06 0.01 -0.12 -0.04 0.93 0.71 3m5bB1 LEU 93 HD23 -0.05 -0.03 -0.02 -0.04 0.89 0.75 3m5bB1 GLN 94 H -0.00 0.57 -0.09 -0.55 8.47 8.40 3m5bB1 GLN 94 HA -0.00 0.01 0.39 -0.75 4.36 4.00 3m5bB1 GLN 94 HB2 0.03 0.04 0.06 -0.04 2.15 2.23 3m5bB1 GLN 94 HB3 0.03 0.09 0.11 -0.04 2.02 2.21 3m5bB1 GLN 94 HG2 0.06 -0.03 -0.14 -0.04 2.40 2.25 3m5bB1 GLN 94 HG3 0.07 0.00 0.10 -0.04 2.39 2.52 3m5bB1 GLN 94 HE21 0.36 0.01 -0.02 -0.04 6.97 7.28 3m5bB1 GLN 94 HE22 0.17 -0.03 -0.04 -0.04 7.69 7.75 3m5bB1 GLU 95 H 0.02 0.47 -0.18 -0.55 8.60 8.36 3m5bB1 GLU 95 HA 0.02 0.01 0.42 -0.75 4.29 3.99 3m5bB1 GLU 95 HB2 0.02 0.12 0.18 -0.04 2.09 2.37 3m5bB1 GLU 95 HB3 0.02 -0.01 -0.00 -0.04 1.99 1.96 3m5bB1 GLU 95 HG2 0.02 -0.04 0.03 -0.04 2.34 2.31 3m5bB1 GLU 95 HG3 0.02 0.04 0.05 -0.04 2.34 2.42 3m5bB1 ALA 96 H 0.02 0.53 -0.11 -0.55 8.40 8.29 3m5bB1 ALA 96 HA 0.04 0.05 0.47 -0.75 4.34 4.15 3m5bB1 ALA 96 HB3 0.05 0.01 0.04 -0.04 1.41 1.46 3m5bB1 ALA 97 H 0.00 0.70 -0.06 -0.55 8.40 8.49 3m5bB1 ALA 97 HA 0.01 -0.04 0.43 -0.75 4.34 3.98 3m5bB1 ALA 97 HB3 -0.04 0.04 0.06 -0.04 1.41 1.44 3m5bB1 ARG 98 H 0.01 0.58 -0.22 -0.55 8.46 8.29 3m5bB1 ARG 98 HA 0.01 -0.02 0.38 -0.75 4.34 3.96 3m5bB1 ARG 98 HB2 0.01 -0.02 0.08 -0.04 1.90 1.94 3m5bB1 ARG 98 HB3 0.02 0.08 0.15 -0.04 1.80 2.01 3m5bB1 ARG 98 HG2 0.01 -0.02 -0.02 -0.04 1.67 1.60 3m5bB1 ARG 98 HG3 0.01 0.03 -0.17 -0.04 1.67 1.50 3m5bB1 ARG 98 HD2 0.00 -0.01 -0.01 -0.04 3.22 3.16 3m5bB1 ARG 98 HD3 0.00 -0.03 0.06 -0.04 3.22 3.21 3m5bB1 ALA 99 H 0.03 0.59 -0.07 -0.55 8.40 8.39 3m5bB1 ALA 99 HA 0.02 -0.01 0.39 -0.75 4.34 3.99 3m5bB1 ALA 99 HB3 0.03 -0.00 0.12 -0.04 1.41 1.52 3m5bB1 LEU 100 H 0.05 0.49 -0.24 -0.55 8.37 8.12 3m5bB1 LEU 100 HA 0.06 0.09 0.62 -0.75 4.35 4.37 3m5bB1 LEU 100 HB2 0.09 0.04 0.01 -0.04 1.64 1.73 3m5bB1 LEU 100 HB3 0.12 -0.08 0.05 -0.04 1.64 1.70 3m5bB1 LEU 100 HG 0.09 0.05 -0.07 -0.04 1.64 1.66 3m5bB1 LEU 100 HD13 0.22 -0.02 -0.11 -0.04 0.93 0.98 3m5bB1 LEU 100 HD23 0.13 0.00 -0.13 -0.04 0.89 0.85 3m5bB1 GLY 101 H 0.03 0.41 -0.22 -0.55 8.43 8.10 3m5bB1 GLY 101 HA2 0.02 0.03 0.31 -0.51 4.01 3.85 3m5bB1 GLY 101 HA3 0.03 -0.02 0.48 -0.51 4.01 3.98 3m5bB1 VAL 102 H 0.04 0.48 -0.04 -0.55 8.24 8.17 3m5bB1 VAL 102 HA 0.06 0.34 0.76 -0.75 4.13 4.55 3m5bB1 VAL 102 HB 0.03 -0.09 0.19 -0.04 2.12 2.20 3m5bB1 VAL 102 HG13 0.13 -0.06 -0.02 -0.04 0.97 0.98 3m5bB1 VAL 102 HG23 0.06 0.03 -0.18 -0.04 0.95 0.82 3m5bB1 GLN 103 H 0.05 0.46 0.18 -0.55 8.47 8.62 3m5bB1 GLN 103 HA 0.01 0.04 0.15 -0.75 4.36 3.81 3m5bB1 GLN 103 HB2 0.01 0.08 0.09 -0.04 2.15 2.29 3m5bB1 GLN 103 HB3 0.04 0.04 0.16 -0.04 2.02 2.23 3m5bB1 GLN 103 HG2 0.01 -0.02 -0.23 -0.04 2.40 2.12 3m5bB1 GLN 103 HG3 -0.02 -0.03 0.02 -0.04 2.39 2.32 3m5bB1 GLN 103 HE21 -0.03 0.01 -0.01 -0.04 6.97 6.91 3m5bB1 GLN 103 HE22 -0.04 -0.02 -0.03 -0.04 7.69 7.56 3m5bB1 SER 104 H 0.14 0.17 -0.09 -0.55 8.46 8.14 3m5bB1 SER 104 HA 0.08 0.07 0.36 -0.75 4.49 4.25 3m5bB1 SER 104 HB2 0.19 0.05 0.03 -0.04 3.95 4.18 3m5bB1 SER 104 HB3 0.13 0.03 0.09 -0.04 3.93 4.15 3m5bB1 LEU 105 H 0.04 0.16 -0.25 -0.55 8.37 7.78 3m5bB1 LEU 105 HA -0.67 0.11 0.42 -0.75 4.35 3.46 3m5bB1 LEU 105 HB2 -0.26 -0.02 0.05 -0.04 1.64 1.37 3m5bB1 LEU 105 HB3 -0.18 0.05 0.01 -0.04 1.64 1.48 3m5bB1 LEU 105 HG -1.13 0.03 -0.03 -0.04 1.64 0.47 3m5bB1 LEU 105 HD13 -0.15 0.01 -0.05 -0.04 0.93 0.69 3m5bB1 LEU 105 HD23 -0.56 -0.00 -0.08 -0.04 0.89 0.21 3m5bB1 GLU 106 H -0.04 0.49 -0.05 -0.55 8.60 8.46 3m5bB1 GLU 106 HA -0.01 0.01 0.51 -0.75 4.29 4.04 3m5bB1 GLU 106 HB2 -0.00 0.01 -0.06 -0.04 2.09 1.99 3m5bB1 GLU 106 HB3 -0.01 0.08 0.06 -0.04 1.99 2.08 3m5bB1 GLU 106 HG2 0.01 -0.02 -0.18 -0.04 2.34 2.11 3m5bB1 GLU 106 HG3 0.03 0.02 0.04 -0.04 2.34 2.38 3m5bB1 GLU 107 H 0.00 0.60 -0.12 -0.55 8.60 8.53 3m5bB1 GLU 107 HA 0.05 -0.02 0.45 -0.75 4.29 4.01 3m5bB1 GLU 107 HB2 0.03 0.11 0.15 -0.04 2.09 2.34 3m5bB1 GLU 107 HB3 0.04 -0.01 -0.05 -0.04 1.99 1.93 3m5bB1 GLU 107 HG2 -0.12 -0.04 0.03 -0.04 2.34 2.17 3m5bB1 GLU 107 HG3 -0.07 -0.00 0.04 -0.04 2.34 2.26 3m5bB1 ALA 108 H 0.03 0.54 -0.08 -0.55 8.40 8.35 3m5bB1 ALA 108 HA 0.10 0.01 0.44 -0.75 4.34 4.13 3m5bB1 ALA 108 HB3 0.02 0.01 0.07 -0.04 1.41 1.47 3m5bB1 CYS 109 H -0.02 0.58 -0.15 -0.55 8.50 8.36 3m5bB1 CYS 109 HA 0.00 0.01 0.47 -0.75 4.58 4.31 3m5bB1 CYS 109 HB2 0.03 0.10 0.15 -0.04 2.97 3.21 3m5bB1 CYS 109 HB3 0.01 -0.05 -0.04 -0.04 2.97 2.84 3m5bB1 TRP 110 H 0.25 0.62 -0.03 -0.55 7.97 8.26 3m5bB1 TRP 110 HA -0.01 -0.03 0.39 -0.75 4.62 4.21 3m5bB1 TRP 110 HB2 -0.01 -0.01 0.10 -0.04 3.23 3.26 3m5bB1 TRP 110 HB3 -0.01 0.12 0.17 -0.04 3.23 3.46 3m5bB1 TRP 110 HD1 -0.01 -0.02 0.00 -0.04 7.22 7.15 3m5bB1 TRP 110 HE1 -0.00 -0.02 -0.02 -0.04 10.20 10.11 3m5bB1 TRP 110 HE3 -0.00 0.10 -0.16 -0.04 7.59 7.48 3m5bB1 TRP 110 HZ2 -0.00 -0.02 -0.03 -0.04 7.44 7.35 3m5bB1 TRP 110 HZ3 -0.00 -0.00 -0.05 -0.04 7.13 7.04 3m5bB1 TRP 110 HH2 -0.00 -0.02 -0.03 -0.04 7.19 7.10 3m5bB1 ARG 111 H 0.36 0.64 -0.12 -0.55 8.46 8.79 3m5bB1 ARG 111 HA -0.07 -0.01 0.44 -0.75 4.34 3.94 3m5bB1 ARG 111 HB2 0.15 0.13 0.12 -0.04 1.90 2.27 3m5bB1 ARG 111 HB3 0.10 -0.05 0.01 -0.04 1.80 1.81 3m5bB1 ARG 111 HG2 0.43 -0.06 0.03 -0.04 1.67 2.03 3m5bB1 ARG 111 HG3 0.43 0.09 0.03 -0.04 1.67 2.17 3m5bB1 ARG 111 HD2 0.13 0.02 -0.04 -0.04 3.22 3.28 3m5bB1 ARG 111 HD3 0.13 -0.03 -0.00 -0.04 3.22 3.28 3m5bB1 ALA 112 H 0.00 0.40 -0.36 -0.55 8.40 7.90 3m5bB1 ALA 112 HA -0.04 0.06 0.66 -0.75 4.34 4.26 3m5bB1 ALA 112 HB3 -0.01 -0.01 0.08 -0.04 1.41 1.43 3m5bB1 ARG 113 H -0.20 0.45 -0.40 -0.55 8.46 7.76 3m5bB1 ARG 113 HA -0.11 0.02 0.16 -0.75 4.34 3.66 3m5bB1 ARG 113 HB2 -0.36 0.12 0.12 -0.04 1.90 1.73 3m5bB1 ARG 113 HB3 -0.17 -0.10 0.06 -0.04 1.80 1.55 3m5bB1 ARG 113 HG2 -0.12 0.38 0.04 -0.04 1.67 1.94 3m5bB1 ARG 113 HG3 -0.16 -0.09 0.01 -0.04 1.67 1.39 3m5bB1 ARG 113 HD2 -0.07 -0.02 -0.03 -0.04 3.22 3.05 3m5bB1 ARG 113 HD3 -0.05 -0.02 -0.14 -0.04 3.22 2.97