============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. PHE 1 1.000 -0.191 42.246 -0.475 -99.200 -91.000 TYR 10 0.840 5.861 28.423 12.900 -99.200 -91.000 TYR 45 0.840 7.374 21.901 24.095 -99.200 -91.000 HIS 49 0.900 5.905 17.249 15.169 -99.200 -91.000 PHE 50 1.000 8.508 24.787 19.752 -99.200 -91.000 PHE 65 1.000 7.124 31.409 8.347 -99.200 -91.000 HIS 74 0.900 11.102 26.793 14.721 -99.200 -91.000 PHE 80 1.000 -3.570 24.398 8.041 -99.200 -91.000 PHE 90 1.000 -5.681 32.394 19.030 -99.200 -91.000 TRP 93 1.040 -4.092 35.389 25.419 -99.200 -91.000 TRP6 93 1.020 -3.338 34.973 27.619 -99.200 -91.000 HIS 125 0.900 -6.237 28.914 14.467 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bycA1 PHE 0 HA 0.01 0.02 0.23 -0.75 4.62 4.12 2bycA1 PHE 0 HB2 0.00 0.03 0.06 -0.04 3.15 3.21 2bycA1 PHE 0 HB3 0.01 -0.03 0.04 -0.04 3.06 3.04 2bycA1 PHE 0 HD2 0.01 -0.01 -0.03 -0.04 7.28 7.21 2bycA1 PHE 0 HE2 0.01 0.02 -0.04 -0.04 7.38 7.33 2bycA1 PHE 0 HZ 0.01 0.03 -0.04 -0.04 7.32 7.27 2bycA1 MET 1 H 0.07 0.24 0.13 -0.55 8.47 8.36 2bycA1 MET 1 HA -0.20 0.09 0.41 -0.75 4.52 4.06 2bycA1 MET 1 HB2 0.03 0.03 0.15 -0.04 2.15 2.32 2bycA1 MET 1 HB3 -0.01 0.01 0.01 -0.04 2.03 2.00 2bycA1 MET 1 HG2 -0.01 -0.01 0.06 -0.04 2.63 2.62 2bycA1 MET 1 HG3 0.09 0.01 0.02 -0.04 2.56 2.64 2bycA1 MET 1 HE3 0.07 0.01 0.01 -0.04 2.10 2.14 2bycA1 ASP 2 H -0.03 0.12 -0.25 -0.55 8.40 7.70 2bycA1 ASP 2 HA -0.03 0.15 0.77 -0.75 4.63 4.75 2bycA1 ASP 2 HB2 -0.00 0.03 0.00 -0.04 2.71 2.70 2bycA1 ASP 2 HB3 -0.01 0.04 0.03 -0.04 2.70 2.72 2bycA1 GLU 3 H -0.06 0.07 -0.15 -0.55 8.60 7.91 2bycA1 GLU 3 HA -0.02 0.04 0.36 -0.75 4.29 3.92 2bycA1 GLU 3 HB2 -0.01 -0.01 0.12 -0.04 2.09 2.14 2bycA1 GLU 3 HB3 -0.07 0.03 0.01 -0.04 1.99 1.92 2bycA1 GLU 3 HG2 0.00 -0.01 0.10 -0.04 2.34 2.38 2bycA1 GLU 3 HG3 0.02 -0.01 0.03 -0.04 2.34 2.34 2bycA1 LEU 4 H -0.02 0.13 0.21 -0.55 8.37 8.15 2bycA1 LEU 4 HA -0.02 0.16 0.47 -0.75 4.35 4.21 2bycA1 LEU 4 HB2 -0.01 -0.01 0.10 -0.04 1.64 1.67 2bycA1 LEU 4 HB3 -0.01 0.20 0.12 -0.04 1.64 1.91 2bycA1 LEU 4 HG -0.01 -0.01 -0.24 -0.04 1.64 1.34 2bycA1 LEU 4 HD13 -0.00 -0.01 -0.11 -0.04 0.93 0.76 2bycA1 LEU 4 HD23 -0.01 -0.02 -0.23 -0.04 0.89 0.59 2bycA1 VAL 5 H -0.02 0.65 0.37 -0.55 8.24 8.69 2bycA1 VAL 5 HA -0.01 0.19 0.98 -0.75 4.13 4.54 2bycA1 VAL 5 HB -0.02 -0.04 -0.10 -0.04 2.12 1.91 2bycA1 VAL 5 HG13 -0.05 -0.01 -0.30 -0.04 0.97 0.57 2bycA1 VAL 5 HG23 -0.04 0.01 -0.13 -0.04 0.95 0.75 2bycA1 SER 6 H 0.01 0.61 0.29 -0.55 8.46 8.82 2bycA1 SER 6 HA 0.03 0.27 0.92 -0.75 4.49 4.96 2bycA1 SER 6 HB2 0.01 0.00 -0.03 -0.04 3.95 3.89 2bycA1 SER 6 HB3 0.05 0.00 0.10 -0.04 3.93 4.04 2bycA1 LEU 7 H 0.03 0.68 0.32 -0.55 8.37 8.86 2bycA1 LEU 7 HA 0.02 0.29 1.17 -0.75 4.35 5.06 2bycA1 LEU 7 HB2 -0.07 -0.05 -0.01 -0.04 1.64 1.47 2bycA1 LEU 7 HB3 -0.03 -0.03 0.10 -0.04 1.64 1.64 2bycA1 LEU 7 HG -0.22 0.10 0.02 -0.04 1.64 1.50 2bycA1 LEU 7 HD13 -0.35 -0.01 -0.11 -0.04 0.93 0.42 2bycA1 LEU 7 HD23 -0.29 -0.02 -0.31 -0.04 0.89 0.24 2bycA1 THR 8 H 0.09 0.54 0.38 -0.55 8.28 8.74 2bycA1 THR 8 HA -0.00 0.51 1.21 -0.75 4.39 5.35 2bycA1 THR 8 HB 0.27 -0.12 0.16 -0.04 4.32 4.59 2bycA1 THR 8 HG23 -0.06 -0.00 -0.14 -0.04 1.22 0.99 2bycA1 TYR 9 H -0.30 0.52 0.38 -0.55 8.29 8.34 2bycA1 TYR 9 HA 0.12 0.07 0.95 -0.75 4.56 4.95 2bycA1 TYR 9 HB2 0.22 0.06 -0.22 -0.04 3.06 3.07 2bycA1 TYR 9 HB3 0.04 -0.03 -0.17 -0.04 2.98 2.77 2bycA1 TYR 9 HD2 0.18 0.06 -0.44 -0.04 7.15 6.91 2bycA1 TYR 9 HE2 0.28 -0.01 -0.23 -0.04 6.85 6.85 2bycA1 ARG 10 H 0.31 0.69 0.39 -0.55 8.46 9.30 2bycA1 ARG 10 HA 0.15 0.25 1.06 -0.75 4.34 5.05 2bycA1 ARG 10 HB2 0.06 -0.10 0.04 -0.04 1.90 1.86 2bycA1 ARG 10 HB3 0.11 0.03 0.18 -0.04 1.80 2.07 2bycA1 ARG 10 HG2 0.02 0.02 -0.01 -0.04 1.67 1.66 2bycA1 ARG 10 HG3 -0.01 -0.01 0.12 -0.04 1.67 1.73 2bycA1 ARG 10 HD2 -0.28 0.31 0.02 -0.04 3.22 3.23 2bycA1 ARG 10 HD3 -0.08 -0.13 -0.14 -0.04 3.22 2.83 2bycA1 SER 11 H 0.36 0.64 0.41 -0.55 8.46 9.32 2bycA1 SER 11 HA 0.20 0.33 0.56 -0.75 4.49 4.82 2bycA1 SER 11 HB2 0.12 0.09 -0.03 -0.04 3.95 4.10 2bycA1 SER 11 HB3 0.19 -0.03 -0.14 -0.04 3.93 3.90 2bycA1 ARG 12 H 0.15 0.87 0.30 -0.55 8.46 9.23 2bycA1 ARG 12 HA 0.03 0.14 1.07 -0.75 4.34 4.83 2bycA1 ARG 12 HB2 0.07 0.01 0.09 -0.04 1.90 2.03 2bycA1 ARG 12 HB3 0.00 0.11 -0.11 -0.04 1.80 1.76 2bycA1 ARG 12 HG2 0.05 0.01 0.07 -0.04 1.67 1.76 2bycA1 ARG 12 HG3 0.08 -0.03 0.01 -0.04 1.67 1.69 2bycA1 ARG 12 HD2 -0.03 -0.05 0.00 -0.04 3.22 3.10 2bycA1 ARG 12 HD3 -0.14 0.12 0.08 -0.04 3.22 3.24 2bycA1 VAL 13 H -0.15 0.55 0.14 -0.55 8.24 8.22 2bycA1 VAL 13 HA 0.01 0.06 0.37 -0.75 4.13 3.81 2bycA1 VAL 13 HB -0.18 0.15 -0.10 -0.04 2.12 1.95 2bycA1 VAL 13 HG13 -0.01 -0.02 -0.19 -0.04 0.97 0.70 2bycA1 VAL 13 HG23 -0.72 -0.06 -0.37 -0.04 0.95 -0.25 2bycA1 ARG 14 H 0.15 0.71 0.11 -0.55 8.46 8.88 2bycA1 ARG 14 HA 0.03 0.12 0.53 -0.75 4.34 4.27 2bycA1 ARG 14 HB2 0.08 0.02 -0.39 -0.04 1.90 1.57 2bycA1 ARG 14 HB3 0.10 0.05 -0.14 -0.04 1.80 1.77 2bycA1 ARG 14 HG2 0.03 -0.07 -0.07 -0.04 1.67 1.52 2bycA1 ARG 14 HG3 0.03 -0.02 -0.03 -0.04 1.67 1.61 2bycA1 ARG 14 HD2 0.05 0.05 -0.05 -0.04 3.22 3.23 2bycA1 ARG 14 HD3 0.05 0.09 0.09 -0.04 3.22 3.40 2bycA1 LEU 15 H 0.03 0.19 -0.12 -0.55 8.37 7.93 2bycA1 LEU 15 HA 0.04 0.11 0.49 -0.75 4.35 4.25 2bycA1 LEU 15 HB2 0.03 0.06 0.02 -0.04 1.64 1.71 2bycA1 LEU 15 HB3 0.02 -0.16 -0.24 -0.04 1.64 1.22 2bycA1 LEU 15 HG 0.05 0.00 -0.07 -0.04 1.64 1.58 2bycA1 LEU 15 HD13 -0.06 -0.02 -0.05 -0.04 0.93 0.76 2bycA1 LEU 15 HD23 0.15 0.03 -0.16 -0.04 0.89 0.87 2bycA1 ALA 16 H 0.02 0.16 0.14 -0.55 8.40 8.16 2bycA1 ALA 16 HA 0.01 0.13 0.44 -0.75 4.34 4.17 2bycA1 ALA 16 HB3 0.01 0.01 0.10 -0.04 1.41 1.49 2bycA1 ASP 17 H 0.00 0.03 -0.20 -0.55 8.40 7.68 2bycA1 ASP 17 HA 0.00 0.27 0.72 -0.75 4.63 4.87 2bycA1 ASP 17 HB2 0.00 0.14 -0.22 -0.04 2.71 2.59 2bycA1 ASP 17 HB3 -0.00 -0.10 0.13 -0.04 2.70 2.68 2bycA1 PRO 18 HA -0.05 0.05 0.28 -0.51 4.44 4.20 2bycA1 PRO 18 HB2 0.02 0.00 0.08 -0.04 2.28 2.35 2bycA1 PRO 18 HB3 0.00 0.04 0.05 -0.04 2.02 2.07 2bycA1 PRO 18 HG2 0.06 0.10 0.07 -0.04 2.03 2.21 2bycA1 PRO 18 HG3 0.05 0.10 0.04 -0.04 2.03 2.19 2bycA1 PRO 18 HD2 0.01 0.12 0.15 -0.04 3.68 3.93 2bycA1 PRO 18 HD3 0.01 0.34 -0.05 -0.04 3.65 3.92 2bycA1 VAL 19 H -0.01 0.18 -0.08 -0.55 8.24 7.78 2bycA1 VAL 19 HA -0.03 0.08 0.40 -0.75 4.13 3.82 2bycA1 VAL 19 HB -0.01 0.06 0.01 -0.04 2.12 2.14 2bycA1 VAL 19 HG13 0.00 0.01 0.04 -0.04 0.97 0.98 2bycA1 VAL 19 HG23 -0.00 -0.00 0.05 -0.04 0.95 0.95 2bycA1 ALA 20 H -0.01 0.16 -0.18 -0.55 8.40 7.82 2bycA1 ALA 20 HA -0.01 0.06 0.22 -0.75 4.34 3.86 2bycA1 ALA 20 HB3 -0.01 0.03 0.07 -0.04 1.41 1.46 2bycA1 ASP 21 H -0.02 0.56 -0.09 -0.55 8.40 8.30 2bycA1 ASP 21 HA -0.02 0.09 0.44 -0.75 4.63 4.38 2bycA1 ASP 21 HB2 -0.02 0.01 -0.04 -0.04 2.71 2.62 2bycA1 ASP 21 HB3 -0.00 0.04 -0.05 -0.04 2.70 2.65 2bycA1 ILE 22 H -0.07 0.74 -0.02 -0.55 8.25 8.36 2bycA1 ILE 22 HA -0.08 0.04 0.57 -0.75 4.18 3.95 2bycA1 ILE 22 HB -0.12 0.15 0.13 -0.04 1.89 2.00 2bycA1 ILE 22 HG12 -0.13 -0.01 -0.03 -0.04 1.49 1.29 2bycA1 ILE 22 HG13 -0.11 -0.03 -0.04 -0.04 1.21 0.99 2bycA1 ILE 22 HG23 -0.08 -0.01 -0.16 -0.04 0.93 0.64 2bycA1 ILE 22 HD13 -0.80 -0.02 -0.05 -0.04 0.88 -0.03 2bycA1 VAL 23 H -0.04 0.65 -0.08 -0.55 8.24 8.22 2bycA1 VAL 23 HA -0.02 0.02 0.55 -0.75 4.13 3.92 2bycA1 VAL 23 HB -0.02 0.09 0.15 -0.04 2.12 2.30 2bycA1 VAL 23 HG13 -0.01 -0.01 -0.08 -0.04 0.97 0.83 2bycA1 VAL 23 HG23 -0.01 0.02 0.05 -0.04 0.95 0.97 2bycA1 GLN 24 H -0.03 0.47 -0.17 -0.55 8.47 8.19 2bycA1 GLN 24 HA -0.02 0.03 0.45 -0.75 4.36 4.06 2bycA1 GLN 24 HB2 -0.03 0.13 0.15 -0.04 2.15 2.35 2bycA1 GLN 24 HB3 -0.02 -0.04 0.04 -0.04 2.02 1.96 2bycA1 GLN 24 HG2 -0.01 -0.05 0.05 -0.04 2.40 2.35 2bycA1 GLN 24 HG3 -0.02 0.19 0.15 -0.04 2.39 2.68 2bycA1 GLN 24 HE21 -0.01 -0.06 -0.08 -0.04 6.97 6.77 2bycA1 GLN 24 HE22 -0.01 0.21 -0.31 -0.04 7.69 7.54 2bycA1 ILE 25 H -0.06 0.44 -0.17 -0.55 8.25 7.91 2bycA1 ILE 25 HA -0.07 0.04 0.48 -0.75 4.18 3.88 2bycA1 ILE 25 HB -0.11 0.04 0.11 -0.04 1.89 1.89 2bycA1 ILE 25 HG12 -0.12 -0.02 -0.01 -0.04 1.49 1.29 2bycA1 ILE 25 HG13 -0.08 0.15 0.06 -0.04 1.21 1.30 2bycA1 ILE 25 HG23 -0.15 -0.01 -0.21 -0.04 0.93 0.51 2bycA1 ILE 25 HD13 -0.19 -0.03 -0.12 -0.04 0.88 0.50 2bycA1 MET 26 H -0.04 0.59 -0.19 -0.55 8.47 8.28 2bycA1 MET 26 HA -0.03 0.03 0.48 -0.75 4.52 4.25 2bycA1 MET 26 HB2 -0.02 0.07 0.09 -0.04 2.15 2.25 2bycA1 MET 26 HB3 -0.00 -0.03 0.00 -0.04 2.03 1.96 2bycA1 MET 26 HG2 -0.05 0.23 0.03 -0.04 2.63 2.80 2bycA1 MET 26 HG3 -0.02 -0.07 -0.03 -0.04 2.56 2.40 2bycA1 MET 26 HE3 -0.01 -0.02 -0.18 -0.04 2.10 1.85 2bycA1 ARG 27 H -0.02 0.51 -0.18 -0.55 8.46 8.21 2bycA1 ARG 27 HA 0.00 0.04 0.48 -0.75 4.34 4.10 2bycA1 ARG 27 HB2 -0.01 0.07 0.15 -0.04 1.90 2.07 2bycA1 ARG 27 HB3 -0.01 0.04 0.21 -0.04 1.80 2.00 2bycA1 ARG 27 HG2 -0.00 -0.00 -0.19 -0.04 1.67 1.44 2bycA1 ARG 27 HG3 -0.00 -0.03 0.03 -0.04 1.67 1.63 2bycA1 ARG 27 HD2 -0.01 -0.01 -0.01 -0.04 3.22 3.16 2bycA1 ARG 27 HD3 -0.01 -0.00 -0.00 -0.04 3.22 3.17 2bycA1 ALA 28 H -0.02 0.60 -0.05 -0.55 8.40 8.38 2bycA1 ALA 28 HA -0.01 -0.00 0.42 -0.75 4.34 3.99 2bycA1 ALA 28 HB3 -0.02 0.02 0.10 -0.04 1.41 1.47 2bycA1 SER 29 H -0.02 0.43 -0.34 -0.55 8.46 7.99 2bycA1 SER 29 HA 0.00 -0.02 0.27 -0.75 4.49 3.99 2bycA1 SER 29 HB2 -0.00 -0.02 -0.05 -0.04 3.95 3.84 2bycA1 SER 29 HB3 -0.03 0.10 0.06 -0.04 3.93 4.02 2bycA1 ARG 30 H 0.01 0.55 -0.18 -0.55 8.46 8.29 2bycA1 ARG 30 HA 0.03 -0.02 0.35 -0.75 4.34 3.95 2bycA1 ARG 30 HB2 0.03 0.10 0.18 -0.04 1.90 2.17 2bycA1 ARG 30 HB3 0.02 0.08 0.16 -0.04 1.80 2.02 2bycA1 ARG 30 HG2 0.02 -0.01 -0.01 -0.04 1.67 1.63 2bycA1 ARG 30 HG3 0.05 -0.06 0.09 -0.04 1.67 1.71 2bycA1 ARG 30 HD2 0.03 -0.01 0.03 -0.04 3.22 3.23 2bycA1 ARG 30 HD3 0.02 0.00 0.00 -0.04 3.22 3.20 2bycA1 VAL 31 H 0.01 0.35 -0.30 -0.55 8.24 7.75 2bycA1 VAL 31 HA 0.01 0.10 0.58 -0.75 4.13 4.07 2bycA1 VAL 31 HB 0.00 0.07 0.13 -0.04 2.12 2.28 2bycA1 VAL 31 HG13 0.00 -0.01 -0.06 -0.04 0.97 0.86 2bycA1 VAL 31 HG23 0.00 0.01 -0.00 -0.04 0.95 0.92 2bycA1 ARG 32 H 0.01 0.47 0.06 -0.55 8.46 8.44 2bycA1 ARG 32 HA 0.01 0.01 0.45 -0.75 4.34 4.05 2bycA1 ARG 32 HB2 0.00 0.04 0.13 -0.04 1.90 2.04 2bycA1 ARG 32 HB3 0.01 0.01 0.15 -0.04 1.80 1.93 2bycA1 ARG 32 HG2 0.01 -0.01 -0.06 -0.04 1.67 1.57 2bycA1 ARG 32 HG3 0.02 -0.03 -0.16 -0.04 1.67 1.45 2bycA1 ARG 32 HD2 0.01 -0.01 -0.02 -0.04 3.22 3.15 2bycA1 ARG 32 HD3 0.01 -0.01 0.03 -0.04 3.22 3.20 2bycA1 ASN 33 H 0.02 0.72 -0.03 -0.55 8.53 8.69 2bycA1 ASN 33 HA 0.03 -0.09 0.33 -0.75 4.76 4.28 2bycA1 ASN 33 HB2 0.03 0.04 0.04 -0.04 2.88 2.95 2bycA1 ASN 33 HB3 0.04 0.28 0.02 -0.04 2.79 3.09 2bycA1 ASN 33 HD21 0.03 -0.17 -0.11 -0.04 7.03 6.73 2bycA1 ASN 33 HD22 0.04 0.73 -0.08 -0.04 7.74 8.39 2bycA1 LEU 34 H 0.02 0.36 -0.31 -0.55 8.37 7.89 2bycA1 LEU 34 HA 0.01 0.04 0.47 -0.75 4.35 4.12 2bycA1 LEU 34 HB2 0.01 0.39 0.29 -0.04 1.64 2.29 2bycA1 LEU 34 HB3 0.01 0.01 0.13 -0.04 1.64 1.75 2bycA1 LEU 34 HG -0.00 -0.04 0.08 -0.04 1.64 1.64 2bycA1 LEU 34 HD13 -0.00 -0.02 -0.01 -0.04 0.93 0.86 2bycA1 LEU 34 HD23 -0.00 -0.02 0.07 -0.04 0.89 0.90 2bycA1 ARG 35 H 0.01 0.45 -0.15 -0.55 8.46 8.22 2bycA1 ARG 35 HA 0.00 0.00 0.39 -0.75 4.34 3.98 2bycA1 ARG 35 HB2 0.01 -0.01 0.13 -0.04 1.90 1.98 2bycA1 ARG 35 HB3 0.01 0.10 0.22 -0.04 1.80 2.09 2bycA1 ARG 35 HG2 0.01 -0.01 -0.17 -0.04 1.67 1.45 2bycA1 ARG 35 HG3 0.00 -0.03 0.05 -0.04 1.67 1.65 2bycA1 ARG 35 HD2 0.00 -0.05 -0.01 -0.04 3.22 3.13 2bycA1 ARG 35 HD3 0.00 -0.01 0.01 -0.04 3.22 3.18 2bycA1 LEU 36 H 0.01 0.59 -0.01 -0.55 8.37 8.42 2bycA1 LEU 36 HA 0.01 0.02 0.34 -0.75 4.35 3.97 2bycA1 LEU 36 HB2 0.02 0.02 0.09 -0.04 1.64 1.74 2bycA1 LEU 36 HB3 0.02 -0.08 -0.01 -0.04 1.64 1.53 2bycA1 LEU 36 HG 0.02 0.08 0.02 -0.04 1.64 1.72 2bycA1 LEU 36 HD13 0.03 -0.02 -0.07 -0.04 0.93 0.83 2bycA1 LEU 36 HD23 0.01 -0.02 -0.00 -0.04 0.89 0.84 2bycA1 GLY 37 H 0.01 0.39 -0.48 -0.55 8.43 7.81 2bycA1 GLY 37 HA2 0.01 0.04 0.30 -0.51 4.01 3.85 2bycA1 GLY 37 HA3 0.01 0.01 0.72 -0.51 4.01 4.23 2bycA1 ILE 38 H 0.03 0.27 0.06 -0.55 8.25 8.06 2bycA1 ILE 38 HA 0.04 0.33 1.12 -0.75 4.18 4.91 2bycA1 ILE 38 HB 0.04 -0.10 0.09 -0.04 1.89 1.88 2bycA1 ILE 38 HG12 0.03 -0.03 -0.25 -0.04 1.49 1.19 2bycA1 ILE 38 HG13 0.04 -0.06 -0.13 -0.04 1.21 1.02 2bycA1 ILE 38 HG23 0.05 -0.00 -0.08 -0.04 0.93 0.86 2bycA1 ILE 38 HD13 0.03 -0.00 -0.36 -0.04 0.88 0.51 2bycA1 THR 39 H 0.07 0.46 0.44 -0.55 8.28 8.71 2bycA1 THR 39 HA 0.10 0.22 0.80 -0.75 4.39 4.76 2bycA1 THR 39 HB 0.19 0.27 0.09 -0.04 4.32 4.83 2bycA1 THR 39 HG23 0.07 -0.02 -0.35 -0.04 1.22 0.88 2bycA1 GLY 40 H 0.15 0.61 0.15 -0.55 8.43 8.79 2bycA1 GLY 40 HA2 0.10 -0.12 0.26 -0.51 4.01 3.73 2bycA1 GLY 40 HA3 0.02 0.31 0.88 -0.51 4.01 4.71 2bycA1 ILE 41 H -0.23 0.53 0.39 -0.55 8.25 8.39 2bycA1 ILE 41 HA -0.27 0.13 1.05 -0.75 4.18 4.33 2bycA1 ILE 41 HB -0.39 0.04 -0.06 -0.04 1.89 1.44 2bycA1 ILE 41 HG12 -1.53 -0.02 -0.07 -0.04 1.49 -0.16 2bycA1 ILE 41 HG13 -0.39 -0.07 0.10 -0.04 1.21 0.82 2bycA1 ILE 41 HG23 -0.87 -0.01 -0.22 -0.04 0.93 -0.21 2bycA1 ILE 41 HD13 -0.24 0.00 -0.16 -0.04 0.88 0.44 2bycA1 LEU 42 H -0.15 0.72 0.38 -0.55 8.37 8.77 2bycA1 LEU 42 HA -0.09 0.22 1.09 -0.75 4.35 4.82 2bycA1 LEU 42 HB2 -0.10 0.03 -0.08 -0.04 1.64 1.45 2bycA1 LEU 42 HB3 -0.07 -0.06 0.16 -0.04 1.64 1.63 2bycA1 LEU 42 HG 0.05 -0.05 -0.31 -0.04 1.64 1.29 2bycA1 LEU 42 HD13 -0.23 0.03 -0.10 -0.04 0.93 0.59 2bycA1 LEU 42 HD23 -0.21 -0.01 -0.13 -0.04 0.89 0.50 2bycA1 LEU 43 H 0.01 0.89 0.42 -0.55 8.37 9.15 2bycA1 LEU 43 HA 0.02 0.26 0.96 -0.75 4.35 4.84 2bycA1 LEU 43 HB2 0.00 -0.09 0.15 -0.04 1.64 1.66 2bycA1 LEU 43 HB3 -0.01 0.04 -0.01 -0.04 1.64 1.62 2bycA1 LEU 43 HG -0.07 0.02 -0.11 -0.04 1.64 1.43 2bycA1 LEU 43 HD13 -0.09 -0.04 -0.17 -0.04 0.93 0.58 2bycA1 LEU 43 HD23 -0.07 -0.01 -0.07 -0.04 0.89 0.70 2bycA1 TYR 44 H 0.13 0.68 0.31 -0.55 8.29 8.85 2bycA1 TYR 44 HA 0.05 0.26 1.01 -0.75 4.56 5.13 2bycA1 TYR 44 HB2 0.40 0.08 -0.17 -0.04 3.06 3.32 2bycA1 TYR 44 HB3 0.10 -0.03 -0.01 -0.04 2.98 3.00 2bycA1 TYR 44 HD2 -0.37 0.03 -0.03 -0.04 7.15 6.73 2bycA1 TYR 44 HE2 -0.17 0.05 -0.09 -0.04 6.85 6.61 2bycA1 ASN 45 H -0.47 0.32 0.29 -0.55 8.53 8.11 2bycA1 ASN 45 HA -0.30 0.11 0.90 -0.75 4.76 4.72 2bycA1 ASN 45 HB2 -0.14 0.04 0.21 -0.04 2.88 2.95 2bycA1 ASN 45 HB3 -0.12 0.08 -0.03 -0.04 2.79 2.67 2bycA1 ASN 45 HD21 0.05 0.05 0.02 -0.04 7.03 7.11 2bycA1 ASN 45 HD22 -0.04 0.30 0.09 -0.04 7.74 8.05 2bycA1 GLY 46 H -1.61 0.07 0.05 -0.55 8.43 6.40 2bycA1 GLY 46 HA2 -0.52 -0.01 0.33 -0.51 4.01 3.31 2bycA1 GLY 46 HA3 -0.32 0.22 0.76 -0.51 4.01 4.17 2bycA1 VAL 47 H -0.33 -0.08 -0.13 -0.55 8.24 7.16 2bycA1 VAL 47 HA -0.22 0.25 1.04 -0.75 4.13 4.44 2bycA1 VAL 47 HB -0.18 0.04 0.03 -0.04 2.12 1.97 2bycA1 VAL 47 HG13 -0.39 0.01 -0.03 -0.04 0.97 0.52 2bycA1 VAL 47 HG23 -0.13 0.02 -0.19 -0.04 0.95 0.61 2bycA1 HIS 48 H -0.18 -0.05 0.26 -0.55 8.41 7.89 2bycA1 HIS 48 HA -0.04 0.25 1.09 -0.75 4.63 5.17 2bycA1 HIS 48 HB2 -0.06 -0.08 0.10 -0.04 3.26 3.18 2bycA1 HIS 48 HB3 0.01 0.15 0.10 -0.04 3.20 3.42 2bycA1 HIS 48 HD2 0.04 0.12 -0.17 -0.04 6.97 6.92 2bycA1 HIS 48 HE1 -0.01 -0.05 -0.05 -0.04 7.75 7.59 2bycA1 PHE 49 H 0.30 0.52 0.27 -0.55 8.34 8.88 2bycA1 PHE 49 HA 0.14 0.30 0.82 -0.75 4.62 5.12 2bycA1 PHE 49 HB2 0.30 -0.04 0.03 -0.04 3.15 3.40 2bycA1 PHE 49 HB3 0.14 0.02 -0.12 -0.04 3.06 3.06 2bycA1 PHE 49 HD2 0.22 0.10 -0.13 -0.04 7.28 7.43 2bycA1 PHE 49 HE2 -0.07 0.05 -0.12 -0.04 7.38 7.21 2bycA1 PHE 49 HZ -0.13 -0.05 -0.11 -0.04 7.32 6.99 2bycA1 VAL 50 H 0.15 0.49 0.26 -0.55 8.24 8.59 2bycA1 VAL 50 HA -0.04 0.35 0.88 -0.75 4.13 4.57 2bycA1 VAL 50 HB -0.04 -0.09 0.13 -0.04 2.12 2.08 2bycA1 VAL 50 HG13 -0.12 0.00 -0.10 -0.04 0.97 0.71 2bycA1 VAL 50 HG23 -0.03 -0.01 -0.08 -0.04 0.95 0.78 2bycA1 GLN 51 H -0.54 0.56 0.25 -0.55 8.47 8.19 2bycA1 GLN 51 HA -0.18 0.26 1.13 -0.75 4.36 4.82 2bycA1 GLN 51 HB2 -0.24 -0.06 -0.08 -0.04 2.15 1.73 2bycA1 GLN 51 HB3 -0.89 -0.03 0.01 -0.04 2.02 1.07 2bycA1 GLN 51 HG2 -0.08 0.03 -0.27 -0.04 2.40 2.04 2bycA1 GLN 51 HG3 -0.11 0.09 0.03 -0.04 2.39 2.36 2bycA1 GLN 51 HE21 0.00 -0.01 -0.15 -0.04 6.97 6.77 2bycA1 GLN 51 HE22 -0.04 0.02 -0.21 -0.04 7.69 7.42 2bycA1 THR 52 H -0.12 0.64 0.35 -0.55 8.28 8.61 2bycA1 THR 52 HA 0.02 0.35 1.07 -0.75 4.39 5.08 2bycA1 THR 52 HB -0.06 -0.11 0.23 -0.04 4.32 4.34 2bycA1 THR 52 HG23 0.14 0.00 -0.21 -0.04 1.22 1.11 2bycA1 ILE 53 H 0.05 0.62 0.35 -0.55 8.25 8.71 2bycA1 ILE 53 HA 0.05 0.30 1.01 -0.75 4.18 4.79 2bycA1 ILE 53 HB 0.07 0.04 -0.02 -0.04 1.89 1.94 2bycA1 ILE 53 HG12 0.08 0.06 0.09 -0.04 1.49 1.68 2bycA1 ILE 53 HG13 0.05 -0.09 -0.03 -0.04 1.21 1.11 2bycA1 ILE 53 HG23 0.08 -0.01 -0.20 -0.04 0.93 0.76 2bycA1 ILE 53 HD13 0.14 -0.00 -0.09 -0.04 0.88 0.88 2bycA1 GLU 54 H 0.07 0.69 0.45 -0.55 8.60 9.26 2bycA1 GLU 54 HA 0.04 0.28 1.13 -0.75 4.29 4.98 2bycA1 GLU 54 HB2 0.03 0.04 0.10 -0.04 2.09 2.21 2bycA1 GLU 54 HB3 0.06 -0.08 -0.00 -0.04 1.99 1.92 2bycA1 GLU 54 HG2 0.13 0.31 0.03 -0.04 2.34 2.76 2bycA1 GLU 54 HG3 0.07 0.04 -0.04 -0.04 2.34 2.37 2bycA1 GLY 55 H 0.01 0.52 0.38 -0.55 8.43 8.80 2bycA1 GLY 55 HA2 0.01 0.07 0.37 -0.51 4.01 3.95 2bycA1 GLY 55 HA3 0.02 0.21 0.60 -0.51 4.01 4.33 2bycA1 PRO 56 HA -0.03 0.31 0.38 -0.51 4.44 4.59 2bycA1 PRO 56 HB2 -0.02 -0.29 0.10 -0.04 2.28 2.04 2bycA1 PRO 56 HB3 -0.02 0.08 0.21 -0.04 2.02 2.25 2bycA1 PRO 56 HG2 -0.00 0.17 0.19 -0.04 2.03 2.34 2bycA1 PRO 56 HG3 -0.00 0.05 0.16 -0.04 2.03 2.20 2bycA1 PRO 56 HD2 0.01 0.25 0.21 -0.04 3.68 4.11 2bycA1 PRO 56 HD3 0.00 0.14 0.24 -0.04 3.65 3.99 2bycA1 ARG 57 H -0.09 0.53 0.02 -0.55 8.46 8.37 2bycA1 ARG 57 HA -0.08 -0.03 0.16 -0.75 4.34 3.64 2bycA1 ARG 57 HB2 -0.22 0.05 0.04 -0.04 1.90 1.73 2bycA1 ARG 57 HB3 -0.28 0.05 0.09 -0.04 1.80 1.62 2bycA1 ARG 57 HG2 -0.37 -0.02 -0.14 -0.04 1.67 1.09 2bycA1 ARG 57 HG3 -0.15 -0.10 -0.06 -0.04 1.67 1.32 2bycA1 ARG 57 HD2 -0.26 -0.03 -0.06 -0.04 3.22 2.82 2bycA1 ARG 57 HD3 -0.16 -0.04 -0.07 -0.04 3.22 2.91 2bycA1 SER 58 H -0.08 0.51 -0.10 -0.55 8.46 8.25 2bycA1 SER 58 HA -0.03 0.02 0.40 -0.75 4.49 4.11 2bycA1 SER 58 HB2 -0.01 -0.03 0.05 -0.04 3.95 3.92 2bycA1 SER 58 HB3 -0.03 -0.04 0.16 -0.04 3.93 3.98 2bycA1 ALA 59 H -0.01 0.21 -0.17 -0.55 8.40 7.88 2bycA1 ALA 59 HA 0.01 0.01 0.51 -0.75 4.34 4.12 2bycA1 ALA 59 HB3 0.01 0.02 0.03 -0.04 1.41 1.43 2bycA1 CYS 60 H 0.00 0.67 -0.24 -0.55 8.50 8.38 2bycA1 CYS 60 HA 0.06 0.02 0.47 -0.75 4.58 4.36 2bycA1 CYS 60 HB2 -0.01 0.10 -0.06 -0.04 2.97 2.96 2bycA1 CYS 60 HB3 0.01 -0.07 -0.14 -0.04 2.97 2.74 2bycA1 ASP 61 H 0.01 0.69 -0.12 -0.55 8.40 8.43 2bycA1 ASP 61 HA 0.11 -0.01 0.38 -0.75 4.63 4.36 2bycA1 ASP 61 HB2 0.02 0.02 0.08 -0.04 2.71 2.78 2bycA1 ASP 61 HB3 0.02 0.13 0.15 -0.04 2.70 2.96 2bycA1 GLU 62 H 0.04 0.52 -0.21 -0.55 8.60 8.40 2bycA1 GLU 62 HA 0.04 0.01 0.38 -0.75 4.29 3.97 2bycA1 GLU 62 HB2 0.02 0.08 0.15 -0.04 2.09 2.30 2bycA1 GLU 62 HB3 0.03 0.12 0.18 -0.04 1.99 2.28 2bycA1 GLU 62 HG2 0.02 -0.03 -0.20 -0.04 2.34 2.09 2bycA1 GLU 62 HG3 0.02 -0.04 0.03 -0.04 2.34 2.31 2bycA1 LEU 63 H 0.07 0.56 -0.19 -0.55 8.37 8.26 2bycA1 LEU 63 HA 0.05 -0.01 0.29 -0.75 4.35 3.93 2bycA1 LEU 63 HB2 0.06 0.09 0.07 -0.04 1.64 1.82 2bycA1 LEU 63 HB3 0.11 0.08 0.09 -0.04 1.64 1.87 2bycA1 LEU 63 HG 0.11 -0.05 -0.22 -0.04 1.64 1.43 2bycA1 LEU 63 HD13 0.04 -0.02 -0.04 -0.04 0.93 0.86 2bycA1 LEU 63 HD23 0.07 0.00 -0.11 -0.04 0.89 0.82 2bycA1 PHE 64 H 0.22 0.76 -0.13 -0.55 8.34 8.64 2bycA1 PHE 64 HA 0.02 -0.04 0.26 -0.75 4.62 4.10 2bycA1 PHE 64 HB2 0.05 0.03 0.02 -0.04 3.15 3.21 2bycA1 PHE 64 HB3 0.02 0.12 0.04 -0.04 3.06 3.19 2bycA1 PHE 64 HD2 -0.01 0.01 -0.10 -0.04 7.28 7.14 2bycA1 PHE 64 HE2 -0.27 -0.01 -0.12 -0.04 7.38 6.93 2bycA1 PHE 64 HZ -0.06 -0.04 -0.15 -0.04 7.32 7.04 2bycA1 ARG 65 H 0.07 0.40 -0.55 -0.55 8.46 7.83 2bycA1 ARG 65 HA -0.15 -0.01 0.28 -0.75 4.34 3.71 2bycA1 ARG 65 HB2 0.00 0.23 0.14 -0.04 1.90 2.23 2bycA1 ARG 65 HB3 -0.03 -0.08 -0.04 -0.04 1.80 1.61 2bycA1 ARG 65 HG2 0.05 0.14 0.07 -0.04 1.67 1.89 2bycA1 ARG 65 HG3 0.03 -0.06 -0.04 -0.04 1.67 1.56 2bycA1 ARG 65 HD2 -0.00 -0.03 -0.02 -0.04 3.22 3.12 2bycA1 ARG 65 HD3 -0.02 -0.03 -0.02 -0.04 3.22 3.11 2bycA1 LEU 66 H -0.01 0.44 -0.10 -0.55 8.37 8.16 2bycA1 LEU 66 HA -0.03 0.02 0.45 -0.75 4.35 4.02 2bycA1 LEU 66 HB2 0.01 0.13 0.20 -0.04 1.64 1.93 2bycA1 LEU 66 HB3 -0.01 -0.05 -0.07 -0.04 1.64 1.47 2bycA1 LEU 66 HG -0.01 0.02 0.02 -0.04 1.64 1.63 2bycA1 LEU 66 HD13 0.00 -0.01 -0.05 -0.04 0.93 0.84 2bycA1 LEU 66 HD23 -0.01 -0.01 0.00 -0.04 0.89 0.83 2bycA1 ILE 67 H -0.02 0.69 -0.05 -0.55 8.25 8.32 2bycA1 ILE 67 HA -0.01 -0.02 0.35 -0.75 4.18 3.74 2bycA1 ILE 67 HB 0.00 0.09 0.02 -0.04 1.89 1.96 2bycA1 ILE 67 HG12 0.03 -0.06 -0.07 -0.04 1.49 1.35 2bycA1 ILE 67 HG13 0.05 0.12 -0.02 -0.04 1.21 1.32 2bycA1 ILE 67 HG23 0.11 -0.02 -0.18 -0.04 0.93 0.79 2bycA1 ILE 67 HD13 0.20 -0.02 -0.19 -0.04 0.88 0.83 2bycA1 SER 68 H -0.30 0.64 -0.25 -0.55 8.46 8.00 2bycA1 SER 68 HA -0.30 0.00 0.56 -0.75 4.49 4.00 2bycA1 SER 68 HB2 -0.38 0.17 0.08 -0.04 3.95 3.79 2bycA1 SER 68 HB3 -0.33 -0.08 0.02 -0.04 3.93 3.49 2bycA1 ALA 69 H -0.09 0.33 -0.38 -0.55 8.40 7.71 2bycA1 ALA 69 HA -0.05 0.08 0.70 -0.75 4.34 4.31 2bycA1 ALA 69 HB3 -0.04 -0.00 0.13 -0.04 1.41 1.46 2bycA1 ASP 70 H 0.03 0.33 -0.62 -0.55 8.40 7.59 2bycA1 ASP 70 HA 0.01 0.12 0.70 -0.75 4.63 4.71 2bycA1 ASP 70 HB2 -0.02 0.04 0.07 -0.04 2.71 2.76 2bycA1 ASP 70 HB3 0.01 0.13 0.13 -0.04 2.70 2.93 2bycA1 PRO 71 HA 0.06 0.20 0.46 -0.51 4.44 4.65 2bycA1 PRO 71 HB2 0.03 -0.03 0.01 -0.04 2.28 2.25 2bycA1 PRO 71 HB3 0.02 0.01 0.14 -0.04 2.02 2.15 2bycA1 PRO 71 HG2 0.01 -0.03 0.10 -0.04 2.03 2.06 2bycA1 PRO 71 HG3 0.01 0.11 0.11 -0.04 2.03 2.22 2bycA1 PRO 71 HD2 0.01 -0.00 0.19 -0.04 3.68 3.84 2bycA1 PRO 71 HD3 0.01 0.27 0.35 -0.04 3.65 4.24 2bycA1 ARG 72 H 0.05 0.06 -0.47 -0.55 8.46 7.54 2bycA1 ARG 72 HA 0.08 0.38 0.45 -0.75 4.34 4.50 2bycA1 ARG 72 HB2 -0.02 0.02 -0.05 -0.04 1.90 1.81 2bycA1 ARG 72 HB3 0.07 -0.13 0.02 -0.04 1.80 1.72 2bycA1 ARG 72 HG2 0.02 -0.01 -0.01 -0.04 1.67 1.64 2bycA1 ARG 72 HG3 0.01 0.00 -0.05 -0.04 1.67 1.60 2bycA1 ARG 72 HD2 -0.01 -0.06 -0.04 -0.04 3.22 3.07 2bycA1 ARG 72 HD3 -0.01 -0.04 -0.00 -0.04 3.22 3.13 2bycA1 HIS 73 H 0.32 0.44 -0.47 -0.55 8.41 8.15 2bycA1 HIS 73 HA 0.14 0.15 0.38 -0.75 4.63 4.54 2bycA1 HIS 73 HB2 0.28 -0.01 -0.10 -0.04 3.26 3.39 2bycA1 HIS 73 HB3 0.46 -0.08 -0.13 -0.04 3.20 3.41 2bycA1 HIS 73 HD2 0.02 0.27 0.01 -0.04 6.97 7.23 2bycA1 HIS 73 HE1 -0.11 -0.07 -0.21 -0.04 7.75 7.31 2bycA1 GLN 74 H 0.13 0.56 0.27 -0.55 8.47 8.89 2bycA1 GLN 74 HA -0.04 0.22 0.88 -0.75 4.36 4.66 2bycA1 GLN 74 HB2 0.01 -0.09 0.06 -0.04 2.15 2.10 2bycA1 GLN 74 HB3 0.02 0.09 -0.06 -0.04 2.02 2.03 2bycA1 GLN 74 HG2 0.07 0.11 -0.15 -0.04 2.40 2.38 2bycA1 GLN 74 HG3 0.04 -0.06 -0.13 -0.04 2.39 2.20 2bycA1 GLN 74 HE21 0.01 -0.03 -0.04 -0.04 6.97 6.86 2bycA1 GLN 74 HE22 0.01 0.00 -0.07 -0.04 7.69 7.58 2bycA1 GLU 75 H -0.02 0.17 0.17 -0.55 8.60 8.38 2bycA1 GLU 75 HA 0.01 0.05 0.36 -0.75 4.29 3.95 2bycA1 GLU 75 HB2 0.07 0.08 0.09 -0.04 2.09 2.29 2bycA1 GLU 75 HB3 0.05 0.03 0.20 -0.04 1.99 2.24 2bycA1 GLU 75 HG2 0.03 0.02 0.04 -0.04 2.34 2.39 2bycA1 GLU 75 HG3 0.03 -0.06 -0.13 -0.04 2.34 2.13 2bycA1 ILE 76 H -0.08 0.05 -0.06 -0.55 8.25 7.61 2bycA1 ILE 76 HA 0.03 0.22 0.59 -0.75 4.18 4.26 2bycA1 ILE 76 HB -0.19 -0.02 0.08 -0.04 1.89 1.72 2bycA1 ILE 76 HG12 -0.70 -0.02 -0.17 -0.04 1.49 0.56 2bycA1 ILE 76 HG13 -0.34 -0.14 -0.31 -0.04 1.21 0.38 2bycA1 ILE 76 HG23 -0.23 -0.02 -0.23 -0.04 0.93 0.41 2bycA1 ILE 76 HD13 -0.55 0.03 -0.02 -0.04 0.88 0.29 2bycA1 LEU 77 H 0.18 0.69 0.40 -0.55 8.37 9.10 2bycA1 LEU 77 HA 0.13 0.04 0.72 -0.75 4.35 4.49 2bycA1 LEU 77 HB2 0.07 0.06 -0.35 -0.04 1.64 1.37 2bycA1 LEU 77 HB3 0.10 0.01 0.08 -0.04 1.64 1.79 2bycA1 LEU 77 HG 0.08 0.13 -0.06 -0.04 1.64 1.75 2bycA1 LEU 77 HD13 0.05 -0.02 0.06 -0.04 0.93 0.98 2bycA1 LEU 77 HD23 0.05 -0.02 -0.03 -0.04 0.89 0.86 2bycA1 ALA 78 H 0.15 0.15 0.13 -0.55 8.40 8.28 2bycA1 ALA 78 HA 0.20 -0.00 0.82 -0.75 4.34 4.60 2bycA1 ALA 78 HB3 -0.03 0.01 0.03 -0.04 1.41 1.39 2bycA1 PHE 79 H 0.23 0.60 0.54 -0.55 8.34 9.16 2bycA1 PHE 79 HA 0.01 0.14 0.73 -0.75 4.62 4.75 2bycA1 PHE 79 HB2 -0.00 0.00 0.04 -0.04 3.15 3.15 2bycA1 PHE 79 HB3 -0.00 0.02 0.12 -0.04 3.06 3.16 2bycA1 PHE 79 HD2 -0.01 0.04 -0.03 -0.04 7.28 7.24 2bycA1 PHE 79 HE2 -0.02 0.03 -0.03 -0.04 7.38 7.32 2bycA1 PHE 79 HZ -0.02 0.05 0.01 -0.04 7.32 7.31 2bycA1 ASP 80 H 0.12 0.39 0.38 -0.55 8.40 8.74 2bycA1 ASP 80 HA -0.18 0.14 0.40 -0.75 4.63 4.24 2bycA1 ASP 80 HB2 -0.20 0.00 0.15 -0.04 2.71 2.62 2bycA1 ASP 80 HB3 -0.83 0.15 -0.47 -0.04 2.70 1.51 2bycA1 LEU 81 H -0.05 0.31 0.14 -0.55 8.37 8.22 2bycA1 LEU 81 HA -0.01 0.26 0.81 -0.75 4.35 4.65 2bycA1 LEU 81 HB2 -0.07 0.03 -0.03 -0.04 1.64 1.52 2bycA1 LEU 81 HB3 -0.04 -0.02 0.07 -0.04 1.64 1.61 2bycA1 LEU 81 HG -0.02 0.02 -0.35 -0.04 1.64 1.24 2bycA1 LEU 81 HD13 -0.05 0.01 -0.17 -0.04 0.93 0.68 2bycA1 LEU 81 HD23 -0.03 -0.00 -0.08 -0.04 0.89 0.74 2bycA1 GLU 82 H 0.02 0.54 0.25 -0.55 8.60 8.85 2bycA1 GLU 82 HA 0.01 0.23 1.07 -0.75 4.29 4.84 2bycA1 GLU 82 HB2 0.04 -0.03 -0.11 -0.04 2.09 1.94 2bycA1 GLU 82 HB3 0.05 -0.02 0.08 -0.04 1.99 2.06 2bycA1 GLU 82 HG2 0.02 0.27 -0.40 -0.04 2.34 2.19 2bycA1 GLU 82 HG3 0.02 -0.00 0.03 -0.04 2.34 2.35 2bycA1 PRO 83 HA -0.01 0.18 0.78 -0.51 4.44 4.88 2bycA1 PRO 83 HB2 0.01 -0.03 0.00 -0.04 2.28 2.23 2bycA1 PRO 83 HB3 0.01 0.05 0.09 -0.04 2.02 2.12 2bycA1 PRO 83 HG2 0.03 0.02 0.09 -0.04 2.03 2.12 2bycA1 PRO 83 HG3 0.02 0.04 0.06 -0.04 2.03 2.12 2bycA1 PRO 83 HD2 0.01 0.08 0.28 -0.04 3.68 4.01 2bycA1 PRO 83 HD3 0.01 0.17 0.15 -0.04 3.65 3.95 2bycA1 ILE 84 H -0.01 0.80 0.31 -0.55 8.25 8.80 2bycA1 ILE 84 HA -0.00 0.14 0.83 -0.75 4.18 4.39 2bycA1 ILE 84 HB -0.02 -0.00 -0.20 -0.04 1.89 1.63 2bycA1 ILE 84 HG12 -0.01 -0.04 -0.46 -0.04 1.49 0.94 2bycA1 ILE 84 HG13 -0.01 0.00 -0.41 -0.04 1.21 0.74 2bycA1 ILE 84 HG23 -0.00 0.01 -0.27 -0.04 0.93 0.63 2bycA1 ILE 84 HD13 -0.02 0.02 -0.34 -0.04 0.88 0.50 2bycA1 THR 85 H -0.01 0.13 0.11 -0.55 8.28 7.95 2bycA1 THR 85 HA -0.01 0.06 0.42 -0.75 4.39 4.11 2bycA1 THR 85 HB -0.01 -0.02 0.16 -0.04 4.32 4.40 2bycA1 THR 85 HG23 -0.01 0.00 -0.08 -0.04 1.22 1.09 2bycA1 ALA 86 H -0.03 0.17 0.01 -0.55 8.40 8.00 2bycA1 ALA 86 HA -0.02 0.16 0.82 -0.75 4.34 4.55 2bycA1 ALA 86 HB3 -0.03 0.02 -0.10 -0.04 1.41 1.25 2bycA1 ARG 87 H -0.03 0.15 0.04 -0.55 8.46 8.07 2bycA1 ARG 87 HA -0.05 0.02 0.49 -0.75 4.34 4.04 2bycA1 ARG 87 HB2 -0.02 0.01 -0.01 -0.04 1.90 1.84 2bycA1 ARG 87 HB3 -0.00 -0.11 -0.19 -0.04 1.80 1.46 2bycA1 ARG 87 HG2 0.01 0.02 -0.09 -0.04 1.67 1.57 2bycA1 ARG 87 HG3 -0.01 -0.01 0.01 -0.04 1.67 1.62 2bycA1 ARG 87 HD2 0.01 -0.03 -0.04 -0.04 3.22 3.12 2bycA1 ARG 87 HD3 0.04 0.04 -0.14 -0.04 3.22 3.13 2bycA1 ARG 88 H -0.19 0.09 0.08 -0.55 8.46 7.89 2bycA1 ARG 88 HA -0.34 0.19 0.68 -0.75 4.34 4.11 2bycA1 ARG 88 HB2 -1.21 -0.03 -0.03 -0.04 1.90 0.60 2bycA1 ARG 88 HB3 -0.77 0.04 0.02 -0.04 1.80 1.06 2bycA1 ARG 88 HG2 -0.24 0.04 -0.05 -0.04 1.67 1.38 2bycA1 ARG 88 HG3 -0.21 -0.03 0.01 -0.04 1.67 1.39 2bycA1 ARG 88 HD2 -0.19 -0.01 -0.07 -0.04 3.22 2.91 2bycA1 ARG 88 HD3 -0.55 -0.02 -0.07 -0.04 3.22 2.55 2bycA1 PHE 89 H -0.12 0.04 -0.15 -0.55 8.34 7.56 2bycA1 PHE 89 HA 0.15 0.24 0.78 -0.75 4.62 5.03 2bycA1 PHE 89 HB2 0.09 0.03 0.06 -0.04 3.15 3.30 2bycA1 PHE 89 HB3 0.22 0.01 0.04 -0.04 3.06 3.29 2bycA1 PHE 89 HD2 -0.01 0.04 -0.13 -0.04 7.28 7.13 2bycA1 PHE 89 HE2 -0.18 -0.01 -0.12 -0.04 7.38 7.03 2bycA1 PHE 89 HZ -0.06 -0.02 -0.07 -0.04 7.32 7.13 2bycA1 PRO 90 HA 0.06 0.11 0.18 -0.51 4.44 4.29 2bycA1 PRO 90 HB2 -0.01 0.05 -0.05 -0.04 2.28 2.23 2bycA1 PRO 90 HB3 -0.00 -0.01 -0.00 -0.04 2.02 1.97 2bycA1 PRO 90 HG2 0.01 0.01 -0.05 -0.04 2.03 1.96 2bycA1 PRO 90 HG3 -0.02 0.10 -0.08 -0.04 2.03 1.99 2bycA1 PRO 90 HD2 0.01 0.26 -0.30 -0.04 3.68 3.61 2bycA1 PRO 90 HD3 -0.06 0.12 -0.70 -0.04 3.65 2.97 2bycA1 ASP 91 H 0.11 0.07 -0.47 -0.55 8.40 7.56 2bycA1 ASP 91 HA -0.18 0.17 0.22 -0.75 4.63 4.09 2bycA1 ASP 91 HB2 -0.50 -0.01 -0.03 -0.04 2.71 2.13 2bycA1 ASP 91 HB3 -0.55 0.01 0.08 -0.04 2.70 2.20 2bycA1 TRP 92 H 0.24 0.45 -0.44 -0.55 7.97 7.67 2bycA1 TRP 92 HA 0.02 0.13 0.94 -0.75 4.62 4.96 2bycA1 TRP 92 HB2 0.04 0.05 0.04 -0.04 3.23 3.32 2bycA1 TRP 92 HB3 0.00 -0.02 -0.23 -0.04 3.23 2.94 2bycA1 TRP 92 HD1 0.15 -0.06 -0.12 -0.04 7.22 7.15 2bycA1 TRP 92 HE1 0.07 -0.02 -0.06 -0.04 10.20 10.16 2bycA1 TRP 92 HE3 0.00 0.04 -0.00 -0.04 7.59 7.59 2bycA1 TRP 92 HZ2 0.03 -0.02 -0.02 -0.04 7.44 7.38 2bycA1 TRP 92 HZ3 0.01 -0.01 0.03 -0.04 7.13 7.12 2bycA1 TRP 92 HH2 0.01 -0.00 -0.00 -0.04 7.19 7.16 2bycA1 SER 93 H 0.13 0.17 0.12 -0.55 8.46 8.33 2bycA1 SER 93 HA 0.08 0.31 0.58 -0.75 4.49 4.71 2bycA1 SER 93 HB2 0.05 0.03 0.16 -0.04 3.95 4.14 2bycA1 SER 93 HB3 0.09 -0.08 0.13 -0.04 3.93 4.02 2bycA1 MET 94 H 0.17 0.22 -0.16 -0.55 8.47 8.16 2bycA1 MET 94 HA 0.02 0.17 0.05 -0.75 4.52 4.01 2bycA1 MET 94 HB2 0.02 0.13 -0.22 -0.04 2.15 2.05 2bycA1 MET 94 HB3 0.02 -0.08 -0.08 -0.04 2.03 1.85 2bycA1 MET 94 HG2 -0.03 -0.01 -0.16 -0.04 2.63 2.39 2bycA1 MET 94 HG3 -0.05 -0.08 -0.24 -0.04 2.56 2.15 2bycA1 MET 94 HE3 0.01 0.08 -0.20 -0.04 2.10 1.95 2bycA1 ARG 95 H -0.12 0.52 0.32 -0.55 8.46 8.63 2bycA1 ARG 95 HA -0.10 0.16 0.90 -0.75 4.34 4.54 2bycA1 ARG 95 HB2 -0.85 0.01 0.06 -0.04 1.90 1.08 2bycA1 ARG 95 HB3 -0.61 -0.05 0.08 -0.04 1.80 1.18 2bycA1 ARG 95 HG2 -0.51 0.16 -0.02 -0.04 1.67 1.26 2bycA1 ARG 95 HG3 -0.95 -0.01 0.10 -0.04 1.67 0.78 2bycA1 ARG 95 HD2 -2.84 -0.01 -0.03 -0.04 3.22 0.30 2bycA1 ARG 95 HD3 -0.89 -0.03 -0.08 -0.04 3.22 2.18 2bycA1 ILE 96 H -0.11 0.16 0.10 -0.55 8.25 7.85 2bycA1 ILE 96 HA -0.08 0.21 0.93 -0.75 4.18 4.48 2bycA1 ILE 96 HB -0.04 0.02 0.01 -0.04 1.89 1.84 2bycA1 ILE 96 HG12 0.04 -0.09 -0.28 -0.04 1.49 1.11 2bycA1 ILE 96 HG13 0.03 0.14 -0.01 -0.04 1.21 1.33 2bycA1 ILE 96 HG23 -0.03 -0.02 0.01 -0.04 0.93 0.85 2bycA1 ILE 96 HD13 0.01 -0.02 -0.10 -0.04 0.88 0.73 2bycA1 VAL 97 H -0.04 0.91 0.33 -0.55 8.24 8.89 2bycA1 VAL 97 HA -0.08 0.12 0.85 -0.75 4.13 4.26 2bycA1 VAL 97 HB -0.08 -0.01 0.13 -0.04 2.12 2.12 2bycA1 VAL 97 HG13 -0.07 0.01 -0.13 -0.04 0.97 0.74 2bycA1 VAL 97 HG23 -0.20 0.02 -0.21 -0.04 0.95 0.51 2bycA1 SER 98 H 0.00 0.09 0.03 -0.55 8.46 8.04 2bycA1 SER 98 HA 0.15 0.26 0.63 -0.75 4.49 4.78 2bycA1 SER 98 HB2 0.15 -0.08 0.19 -0.04 3.95 4.17 2bycA1 SER 98 HB3 0.10 0.06 0.04 -0.04 3.93 4.09 2bycA1 ARG 99 H 0.02 0.10 0.18 -0.55 8.46 8.21 2bycA1 ARG 99 HA -0.08 0.15 0.47 -0.75 4.34 4.13 2bycA1 ARG 99 HB2 -0.10 -0.01 0.15 -0.04 1.90 1.90 2bycA1 ARG 99 HB3 -0.03 -0.09 0.13 -0.04 1.80 1.77 2bycA1 ARG 99 HG2 -0.06 -0.02 -0.05 -0.04 1.67 1.50 2bycA1 ARG 99 HG3 -0.11 0.09 0.12 -0.04 1.67 1.73 2bycA1 ARG 99 HD2 -0.05 -0.05 0.00 -0.04 3.22 3.08 2bycA1 ARG 99 HD3 -0.07 0.05 0.03 -0.04 3.22 3.18 2bycA1 LYS 100 H -0.00 0.08 -0.02 -0.55 8.42 7.92 2bycA1 LYS 100 HA -0.02 0.10 0.37 -0.75 4.32 4.01 2bycA1 LYS 100 HB2 -0.00 0.02 0.11 -0.04 1.87 1.95 2bycA1 LYS 100 HB3 -0.00 -0.05 0.07 -0.04 1.79 1.77 2bycA1 LYS 100 HG2 -0.01 0.02 -0.28 -0.04 1.46 1.15 2bycA1 LYS 100 HG3 -0.01 0.01 0.02 -0.04 1.46 1.45 2bycA1 LYS 100 HD2 -0.00 -0.01 0.00 -0.04 1.69 1.64 2bycA1 LYS 100 HD3 -0.00 0.01 -0.03 -0.04 1.68 1.62 2bycA1 LYS 100 HE2 -0.00 0.02 -0.03 -0.04 2.99 2.93 2bycA1 LYS 100 HE3 -0.00 0.00 -0.01 -0.04 2.99 2.94 2bycA1 GLU 101 H -0.01 0.05 -0.21 -0.55 8.60 7.89 2bycA1 GLU 101 HA -0.02 0.09 0.40 -0.75 4.29 4.01 2bycA1 GLU 101 HB2 -0.02 -0.03 0.07 -0.04 2.09 2.07 2bycA1 GLU 101 HB3 -0.04 -0.01 -0.00 -0.04 1.99 1.90 2bycA1 GLU 101 HG2 -0.04 0.02 -0.09 -0.04 2.34 2.19 2bycA1 GLU 101 HG3 -0.03 0.02 0.03 -0.04 2.34 2.33 2bycA1 LEU 102 H -0.03 0.46 -0.29 -0.55 8.37 7.97 2bycA1 LEU 102 HA -0.04 0.04 0.48 -0.75 4.35 4.08 2bycA1 LEU 102 HB2 -0.04 0.06 -0.02 -0.04 1.64 1.60 2bycA1 LEU 102 HB3 -0.04 0.12 0.05 -0.04 1.64 1.73 2bycA1 LEU 102 HG -0.04 -0.04 -0.27 -0.04 1.64 1.25 2bycA1 LEU 102 HD13 -0.05 -0.02 -0.08 -0.04 0.93 0.74 2bycA1 LEU 102 HD23 -0.05 0.01 -0.14 -0.04 0.89 0.67 2bycA1 ARG 103 H -0.03 0.57 -0.10 -0.55 8.46 8.35 2bycA1 ARG 103 HA -0.03 -0.01 0.43 -0.75 4.34 3.98 2bycA1 ARG 103 HB2 -0.02 0.18 0.22 -0.04 1.90 2.24 2bycA1 ARG 103 HB3 -0.02 -0.03 -0.02 -0.04 1.80 1.70 2bycA1 ARG 103 HG2 -0.03 -0.02 0.05 -0.04 1.67 1.63 2bycA1 ARG 103 HG3 -0.03 0.06 0.04 -0.04 1.67 1.70 2bycA1 ARG 103 HD2 -0.02 0.00 0.00 -0.04 3.22 3.16 2bycA1 ARG 103 HD3 -0.03 -0.02 -0.01 -0.04 3.22 3.12 2bycA1 ALA 104 H -0.02 0.36 -0.14 -0.55 8.40 8.05 2bycA1 ALA 104 HA -0.01 0.04 0.44 -0.75 4.34 4.06 2bycA1 ALA 104 HB3 -0.01 -0.00 0.08 -0.04 1.41 1.43 2bycA1 LEU 105 H -0.02 0.30 -0.33 -0.55 8.37 7.77 2bycA1 LEU 105 HA -0.01 0.16 0.62 -0.75 4.35 4.38 2bycA1 LEU 105 HB2 -0.02 0.11 0.11 -0.04 1.64 1.79 2bycA1 LEU 105 HB3 -0.01 -0.07 -0.12 -0.04 1.64 1.40 2bycA1 LEU 105 HG -0.00 0.05 -0.00 -0.04 1.64 1.64 2bycA1 LEU 105 HD13 -0.01 0.01 -0.08 -0.04 0.93 0.81 2bycA1 LEU 105 HD23 -0.03 -0.03 -0.06 -0.04 0.89 0.73 2bycA1 ALA 106 H -0.02 0.49 -0.21 -0.55 8.40 8.11 2bycA1 ALA 106 HA -0.02 0.09 0.61 -0.75 4.34 4.27 2bycA1 ALA 106 HB3 -0.03 -0.00 -0.04 -0.04 1.41 1.30 2bycA1 PRO 107 HA -0.02 0.09 0.45 -0.51 4.44 4.45 2bycA1 PRO 107 HB2 -0.02 -0.03 0.01 -0.04 2.28 2.20 2bycA1 PRO 107 HB3 -0.02 0.16 0.15 -0.04 2.02 2.27 2bycA1 PRO 107 HG2 -0.01 -0.12 0.05 -0.04 2.03 1.90 2bycA1 PRO 107 HG3 -0.01 0.09 0.03 -0.04 2.03 2.10 2bycA1 PRO 107 HD2 -0.01 0.16 -0.13 -0.04 3.68 3.65 2bycA1 PRO 107 HD3 -0.01 0.35 -0.14 -0.04 3.65 3.80 2bycA1 ASP 108 H -0.02 0.12 -0.32 -0.55 8.40 7.63 2bycA1 ASP 108 HA -0.02 0.16 0.49 -0.75 4.63 4.50 2bycA1 ASP 108 HB2 -0.02 0.00 -0.00 -0.04 2.71 2.65 2bycA1 ASP 108 HB3 -0.02 -0.01 0.10 -0.04 2.70 2.73 2bycA1 LEU 109 H -0.03 0.64 -0.20 -0.55 8.37 8.23 2bycA1 LEU 109 HA -0.05 0.06 0.81 -0.75 4.35 4.42 2bycA1 LEU 109 HB2 -0.05 0.17 0.05 -0.04 1.64 1.77 2bycA1 LEU 109 HB3 -0.07 -0.09 0.14 -0.04 1.64 1.58 2bycA1 LEU 109 HG -0.05 -0.01 -0.29 -0.04 1.64 1.26 2bycA1 LEU 109 HD13 -0.04 0.00 -0.07 -0.04 0.93 0.78 2bycA1 LEU 109 HD23 -0.08 -0.01 0.01 -0.04 0.89 0.78 2bycA1 GLU 110 H -0.04 0.35 -0.23 -0.55 8.60 8.13 2bycA1 GLU 110 HA -0.05 0.04 0.13 -0.75 4.29 3.66 2bycA1 GLU 110 HB2 -0.04 0.04 -0.06 -0.04 2.09 1.99 2bycA1 GLU 110 HB3 -0.03 0.12 0.08 -0.04 1.99 2.11 2bycA1 GLU 110 HG2 -0.05 -0.00 -0.21 -0.04 2.34 2.03 2bycA1 GLU 110 HG3 -0.05 -0.03 0.01 -0.04 2.34 2.23 2bycA1 ARG 111 H -0.04 0.07 -0.50 -0.55 8.46 7.44 2bycA1 ARG 111 HA -0.02 0.11 0.34 -0.75 4.34 4.02 2bycA1 ARG 111 HB2 -0.03 -0.05 0.00 -0.04 1.90 1.78 2bycA1 ARG 111 HB3 -0.01 0.02 -0.04 -0.04 1.80 1.72 2bycA1 ARG 111 HG2 -0.02 0.03 -0.04 -0.04 1.67 1.60 2bycA1 ARG 111 HG3 -0.02 0.01 -0.02 -0.04 1.67 1.60 2bycA1 ARG 111 HD2 -0.01 -0.02 -0.01 -0.04 3.22 3.13 2bycA1 ARG 111 HD3 -0.00 0.02 -0.01 -0.04 3.22 3.18 2bycA1 LEU 112 H -0.05 0.50 -0.20 -0.55 8.37 8.07 2bycA1 LEU 112 HA -0.08 -0.05 0.26 -0.75 4.35 3.72 2bycA1 LEU 112 HB2 -0.01 0.18 -0.17 -0.04 1.64 1.60 2bycA1 LEU 112 HB3 -0.05 -0.03 0.05 -0.04 1.64 1.57 2bycA1 LEU 112 HG -0.05 0.18 -0.32 -0.04 1.64 1.42 2bycA1 LEU 112 HD13 -0.00 -0.04 -0.25 -0.04 0.93 0.59 2bycA1 LEU 112 HD23 -0.06 0.01 -0.06 -0.04 0.89 0.74 2bycA1 ASP 113 H -0.08 -0.01 -0.08 -0.55 8.40 7.68 2bycA1 ASP 113 HA -0.18 0.28 0.49 -0.75 4.63 4.46 2bycA1 ASP 113 HB2 -0.05 -0.09 0.05 -0.04 2.71 2.57 2bycA1 ASP 113 HB3 -0.05 -0.03 -0.01 -0.04 2.70 2.57 2bycA1 LEU 114 H -0.10 -0.08 -0.11 -0.55 8.37 7.53 2bycA1 LEU 114 HA -0.13 -0.11 0.24 -0.75 4.35 3.60 2bycA1 LEU 114 HB2 -0.07 0.26 0.05 -0.04 1.64 1.84 2bycA1 LEU 114 HB3 -0.09 0.05 0.23 -0.04 1.64 1.79 2bycA1 LEU 114 HG -0.42 -0.11 -0.05 -0.04 1.64 1.01 2bycA1 LEU 114 HD13 -0.18 -0.00 -0.17 -0.04 0.93 0.54 2bycA1 LEU 114 HD23 -0.08 0.04 -0.10 -0.04 0.89 0.70 2bycA1 SER 115 H -0.04 -0.06 -0.13 -0.55 8.46 7.68 2bycA1 SER 115 HA 0.01 0.24 0.51 -0.75 4.49 4.49 2bycA1 SER 115 HB2 -0.01 -0.07 -0.07 -0.04 3.95 3.76 2bycA1 SER 115 HB3 -0.00 0.05 0.00 -0.04 3.93 3.94 2bycA1 GLY 116 H -0.03 -0.10 -0.02 -0.55 8.43 7.74 2bycA1 GLY 116 HA2 -0.00 0.19 0.58 -0.51 4.01 4.27 2bycA1 GLY 116 HA3 -0.02 -0.07 0.27 -0.51 4.01 3.68 2bycA1 PRO 117 HA 0.11 0.23 0.54 -0.51 4.44 4.81 2bycA1 PRO 117 HB2 0.04 0.01 0.01 -0.04 2.28 2.30 2bycA1 PRO 117 HB3 0.06 0.09 0.12 -0.04 2.02 2.24 2bycA1 PRO 117 HG2 0.02 0.04 0.07 -0.04 2.03 2.12 2bycA1 PRO 117 HG3 0.03 0.13 0.09 -0.04 2.03 2.24 2bycA1 PRO 117 HD2 0.01 0.03 0.17 -0.04 3.68 3.85 2bycA1 PRO 117 HD3 0.01 0.15 0.26 -0.04 3.65 4.03 2bycA1 GLU 118 H -0.00 0.08 -0.27 -0.55 8.60 7.86 2bycA1 GLU 118 HA 0.01 0.26 0.94 -0.75 4.29 4.74 2bycA1 GLU 118 HB2 -0.00 0.02 0.00 -0.04 2.09 2.07 2bycA1 GLU 118 HB3 -0.01 -0.02 0.11 -0.04 1.99 2.04 2bycA1 GLU 118 HG2 0.03 0.16 -0.19 -0.04 2.34 2.30 2bycA1 GLU 118 HG3 0.02 0.01 -0.16 -0.04 2.34 2.17 2bycA1 ASP 119 H -0.08 0.33 -0.38 -0.55 8.40 7.72 2bycA1 ASP 119 HA -0.10 0.08 0.37 -0.75 4.63 4.22 2bycA1 ASP 119 HB2 -0.20 0.19 0.03 -0.04 2.71 2.69 2bycA1 ASP 119 HB3 -0.16 0.01 0.00 -0.04 2.70 2.51 2bycA1 VAL 120 H -0.43 0.23 -0.20 -0.55 8.24 7.29 2bycA1 VAL 120 HA -0.45 0.10 0.36 -0.75 4.13 3.38 2bycA1 VAL 120 HB -0.74 0.04 0.03 -0.04 2.12 1.41 2bycA1 VAL 120 HG13 -0.48 0.01 -0.14 -0.04 0.97 0.32 2bycA1 VAL 120 HG23 -1.15 0.02 -0.05 -0.04 0.95 -0.28 2bycA1 ALA 121 H -0.13 0.11 -0.24 -0.55 8.40 7.59 2bycA1 ALA 121 HA 0.02 0.07 0.29 -0.75 4.34 3.97 2bycA1 ALA 121 HB3 0.02 0.05 0.03 -0.04 1.41 1.46 2bycA1 GLU 122 H -0.08 0.53 -0.32 -0.55 8.60 8.19 2bycA1 GLU 122 HA -0.01 0.04 0.49 -0.75 4.29 4.06 2bycA1 GLU 122 HB2 -0.04 0.06 0.07 -0.04 2.09 2.15 2bycA1 GLU 122 HB3 -0.07 0.03 0.14 -0.04 1.99 2.05 2bycA1 GLU 122 HG2 -0.04 -0.06 -0.09 -0.04 2.34 2.11 2bycA1 GLU 122 HG3 -0.02 -0.01 -0.18 -0.04 2.34 2.09 2bycA1 LEU 123 H -0.12 0.64 -0.04 -0.55 8.37 8.30 2bycA1 LEU 123 HA -0.03 -0.00 0.45 -0.75 4.35 4.02 2bycA1 LEU 123 HB2 -0.21 0.11 0.19 -0.04 1.64 1.69 2bycA1 LEU 123 HB3 -0.07 -0.04 -0.02 -0.04 1.64 1.47 2bycA1 LEU 123 HG -0.11 0.02 0.08 -0.04 1.64 1.59 2bycA1 LEU 123 HD13 -0.16 -0.02 -0.08 -0.04 0.93 0.62 2bycA1 LEU 123 HD23 -0.06 -0.01 -0.03 -0.04 0.89 0.75 2bycA1 HIS 124 H -0.06 0.73 -0.17 -0.55 8.41 8.36 2bycA1 HIS 124 HA 0.25 -0.03 0.23 -0.75 4.63 4.33 2bycA1 HIS 124 HB2 0.04 0.10 0.10 -0.04 3.26 3.46 2bycA1 HIS 124 HB3 0.06 -0.02 -0.07 -0.04 3.20 3.13 2bycA1 HIS 124 HD2 0.22 -0.04 -0.14 -0.04 6.97 6.97 2bycA1 HIS 124 HE1 0.10 0.00 -0.15 -0.04 7.75 7.66 2bycA1 ARG 125 H 0.10 0.50 -0.21 -0.55 8.46 8.30 2bycA1 ARG 125 HA 0.05 0.01 0.44 -0.75 4.34 4.09 2bycA1 ARG 125 HB2 0.04 0.08 0.16 -0.04 1.90 2.14 2bycA1 ARG 125 HB3 0.03 0.09 0.22 -0.04 1.80 2.10 2bycA1 ARG 125 HG2 0.02 0.01 -0.15 -0.04 1.67 1.51 2bycA1 ARG 125 HG3 0.02 -0.03 0.02 -0.04 1.67 1.64 2bycA1 ARG 125 HD2 0.01 -0.03 -0.02 -0.04 3.22 3.14 2bycA1 ARG 125 HD3 0.01 -0.02 -0.02 -0.04 3.22 3.16 2bycA1 THR 126 H 0.04 0.59 -0.04 -0.55 8.28 8.32 2bycA1 THR 126 HA 0.03 0.06 0.39 -0.75 4.39 4.12 2bycA1 THR 126 HB 0.01 0.09 0.12 -0.04 4.32 4.49 2bycA1 THR 126 HG23 0.01 0.07 0.08 -0.04 1.22 1.34 2bycA1 ILE 127 H 0.07 0.57 -0.05 -0.55 8.25 8.29 2bycA1 ILE 127 HA 0.03 0.03 0.63 -0.75 4.18 4.11 2bycA1 ILE 127 HB 0.15 0.03 0.02 -0.04 1.89 2.05 2bycA1 ILE 127 HG12 -0.02 -0.05 -0.03 -0.04 1.49 1.34 2bycA1 ILE 127 HG13 0.02 0.15 0.11 -0.04 1.21 1.45 2bycA1 ILE 127 HG23 -0.08 -0.02 -0.16 -0.04 0.93 0.63 2bycA1 ILE 127 HD13 -0.05 -0.04 -0.10 -0.04 0.88 0.65 2bycA1 ALA 128 H 0.24 0.54 -0.06 -0.55 8.40 8.57 2bycA1 ALA 128 HA 0.20 -0.07 0.36 -0.75 4.34 4.09 2bycA1 ALA 128 HB3 -0.07 -0.00 0.08 -0.04 1.41 1.39 2bycA1 ALA 129 H 0.06 0.35 -0.45 -0.55 8.40 7.81 2bycA1 ALA 129 HA 0.04 -0.03 0.30 -0.75 4.34 3.90 2bycA1 ALA 129 HB3 0.03 -0.01 0.12 -0.04 1.41 1.50 2bycA1 SER 130 H 0.05 0.39 -0.08 -0.55 8.46 8.27 2bycA1 SER 130 HA 0.03 -0.05 0.55 -0.75 4.49 4.27 2bycA1 SER 130 HB2 0.01 -0.05 0.15 -0.04 3.95 4.02 2bycA1 SER 130 HB3 0.02 0.12 0.28 -0.04 3.93 4.31 2bycA1 LEU 131 H 0.07 0.35 -0.05 -0.55 8.37 8.20 2bycA1 LEU 131 HA 0.17 -0.06 0.52 -0.75 4.35 4.23 2bycA1 LEU 131 HB2 0.22 0.20 0.03 -0.04 1.64 2.04 2bycA1 LEU 131 HB3 0.41 -0.13 0.11 -0.04 1.64 1.98 2bycA1 LEU 131 HG 0.05 0.31 0.06 -0.04 1.64 2.02 2bycA1 LEU 131 HD13 -0.05 -0.03 -0.09 -0.04 0.93 0.71 2bycA1 LEU 131 HD23 -0.07 -0.03 -0.04 -0.04 0.89 0.71 2bycA1 SER 132 H 0.16 0.03 0.02 -0.55 8.46 8.12 2bycA1 SER 132 HA 0.07 -0.09 0.39 -0.75 4.49 4.11 2bycA1 SER 132 HB2 0.05 0.56 0.43 -0.04 3.95 4.95 2bycA1 SER 132 HB3 0.03 -0.13 0.01 -0.04 3.93 3.80 2bycA1 ARG 133 H 0.06 0.98 -0.27 -0.55 8.46 8.67 2bycA1 ARG 133 HA 0.03 -0.00 0.49 -0.75 4.34 4.11 2bycA1 ARG 133 HB2 0.04 0.34 0.20 -0.04 1.90 2.45 2bycA1 ARG 133 HB3 0.03 -0.12 0.04 -0.04 1.80 1.71 2bycA1 ARG 133 HG2 0.02 -0.12 0.10 -0.04 1.67 1.64 2bycA1 ARG 133 HG3 0.03 0.23 0.17 -0.04 1.67 2.05 2bycA1 ARG 133 HD2 0.03 -0.02 0.09 -0.04 3.22 3.27 2bycA1 ARG 133 HD3 0.02 -0.11 0.04 -0.04 3.22 3.13 2bycA1 GLY 134 H 0.08 0.11 -0.35 -0.55 8.43 7.72 2bycA1 GLY 134 HA2 0.04 0.13 0.48 -0.51 4.01 4.15 2bycA1 GLY 134 HA3 0.07 -0.06 0.25 -0.51 4.01 3.77 2bycA1 ASP 135 H 0.04 0.60 -0.58 -0.55 8.40 7.91 2bycA1 ASP 135 HA 0.02 0.06 0.44 -0.75 4.63 4.39 2bycA1 ASP 135 HB2 0.03 0.28 0.16 -0.04 2.71 3.14 2bycA1 ASP 135 HB3 0.01 -0.03 0.10 -0.04 2.70 2.74 2bycA1 ALA 136 H -0.01 0.08 0.08 -0.55 8.40 8.00 2bycA1 ALA 136 HA -0.01 0.01 0.20 -0.75 4.34 3.79 2bycA1 ALA 136 HB3 -0.00 0.05 -0.17 -0.04 1.41 1.24