============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. TYR 12 0.840 -5.643 19.068 3.149 -99.200 -91.000 TYR 16 0.840 0.276 3.250 2.676 -99.200 -91.000 PHE 31 1.000 -2.148 -1.234 -2.640 -99.200 -91.000 HIS 39 0.900 -0.047 10.216 -0.182 -99.200 -91.000 PHE 43 1.000 3.431 -4.046 -1.935 -99.200 -91.000 PHE 67 1.000 -0.127 5.352 -6.861 -99.200 -91.000 TYR 68 0.840 -0.108 0.157 -8.818 -99.200 -91.000 TYR 78 0.840 2.088 -10.337 0.456 -99.200 -91.000 PHE 80 1.000 0.831 -1.571 2.945 -99.200 -91.000 TYR 81 0.840 8.623 1.042 2.632 -99.200 -91.000 HIS 85 0.900 2.909 12.020 2.854 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2b3iA17 ALA 1 HA -0.02 -0.19 0.27 -0.75 4.34 3.65 2b3iA17 ALA 1 HB3 -0.01 -0.00 0.07 -0.04 1.41 1.42 2b3iA17 SER 2 H -0.03 -0.14 0.22 -0.55 8.46 7.97 2b3iA17 SER 2 HA -0.03 -0.08 0.47 -0.75 4.49 4.10 2b3iA17 SER 2 HB2 -0.02 0.26 0.26 -0.04 3.95 4.41 2b3iA17 SER 2 HB3 -0.02 -0.03 0.11 -0.04 3.93 3.95 2b3iA17 VAL 3 H -0.06 0.49 0.29 -0.55 8.24 8.41 2b3iA17 VAL 3 HA -0.06 0.25 0.93 -0.75 4.13 4.49 2b3iA17 VAL 3 HB -0.10 0.00 0.18 -0.04 2.12 2.16 2b3iA17 VAL 3 HG13 -0.05 0.03 -0.08 -0.04 0.97 0.84 2b3iA17 VAL 3 HG23 -0.09 -0.04 0.07 -0.04 0.95 0.84 2b3iA17 GLN 4 H -0.12 0.30 0.25 -0.55 8.47 8.36 2b3iA17 GLN 4 HA -0.25 0.05 0.83 -0.75 4.36 4.24 2b3iA17 GLN 4 HB2 -0.12 -0.01 -0.15 -0.04 2.15 1.84 2b3iA17 GLN 4 HB3 -0.09 0.02 -0.17 -0.04 2.02 1.75 2b3iA17 GLN 4 HG2 -0.08 -0.05 -0.01 -0.04 2.40 2.22 2b3iA17 GLN 4 HG3 -0.08 0.04 -0.14 -0.04 2.39 2.17 2b3iA17 GLN 4 HE21 -0.04 0.01 -0.03 -0.04 6.97 6.87 2b3iA17 GLN 4 HE22 -0.02 -0.00 -0.05 -0.04 7.69 7.57 2b3iA17 ILE 5 H -0.42 0.29 -0.01 -0.55 8.25 7.57 2b3iA17 ILE 5 HA -0.22 0.27 1.02 -0.75 4.18 4.50 2b3iA17 ILE 5 HB -1.53 0.08 0.15 -0.04 1.89 0.55 2b3iA17 ILE 5 HG12 -0.58 -0.06 -0.45 -0.04 1.49 0.35 2b3iA17 ILE 5 HG13 -0.75 -0.07 -0.20 -0.04 1.21 0.15 2b3iA17 ILE 5 HG23 -0.06 -0.03 -0.25 -0.04 0.93 0.54 2b3iA17 ILE 5 HD13 -0.10 0.01 -0.15 -0.04 0.88 0.59 2b3iA17 LYS 6 H -0.05 1.13 0.43 -0.55 8.42 9.38 2b3iA17 LYS 6 HA -0.02 0.13 0.96 -0.75 4.32 4.63 2b3iA17 LYS 6 HB2 -0.03 0.12 0.15 -0.04 1.87 2.06 2b3iA17 LYS 6 HB3 -0.02 0.05 -0.01 -0.04 1.79 1.77 2b3iA17 LYS 6 HG2 -0.01 -0.03 -0.10 -0.04 1.46 1.28 2b3iA17 LYS 6 HG3 -0.03 -0.06 -0.18 -0.04 1.46 1.15 2b3iA17 LYS 6 HD2 -0.02 -0.02 -0.08 -0.04 1.69 1.54 2b3iA17 LYS 6 HD3 -0.01 0.01 -0.04 -0.04 1.68 1.59 2b3iA17 LYS 6 HE2 -0.00 -0.01 -0.06 -0.04 2.99 2.88 2b3iA17 LYS 6 HE3 0.00 0.01 -0.11 -0.04 2.99 2.85 2b3iA17 MET 7 H -0.03 0.48 0.40 -0.55 8.47 8.78 2b3iA17 MET 7 HA -0.17 0.14 0.87 -0.75 4.52 4.60 2b3iA17 MET 7 HB2 -0.10 -0.02 0.27 -0.04 2.15 2.26 2b3iA17 MET 7 HB3 -0.61 0.04 0.00 -0.04 2.03 1.43 2b3iA17 MET 7 HG2 -0.34 0.02 -0.12 -0.04 2.63 2.15 2b3iA17 MET 7 HG3 0.15 0.01 -0.21 -0.04 2.56 2.47 2b3iA17 MET 7 HE3 -0.58 -0.00 -0.27 -0.04 2.10 1.20 2b3iA17 GLY 8 H -0.22 0.73 0.21 -0.55 8.43 8.60 2b3iA17 GLY 8 HA2 -0.21 -0.03 0.54 -0.51 4.01 3.81 2b3iA17 GLY 8 HA3 -0.13 0.16 0.72 -0.51 4.01 4.25 2b3iA17 THR 9 H -0.06 0.55 0.19 -0.55 8.28 8.42 2b3iA17 THR 9 HA -0.02 0.23 0.87 -0.75 4.39 4.72 2b3iA17 THR 9 HB 0.00 -0.15 0.08 -0.04 4.32 4.22 2b3iA17 THR 9 HG23 -0.02 0.04 -0.14 -0.04 1.22 1.06 2b3iA17 ASP 10 H 0.02 0.21 0.12 -0.55 8.40 8.20 2b3iA17 ASP 10 HA 0.06 0.13 0.34 -0.75 4.63 4.40 2b3iA17 ASP 10 HB2 0.02 0.02 0.13 -0.04 2.71 2.84 2b3iA17 ASP 10 HB3 0.03 0.02 -0.02 -0.04 2.70 2.69 2b3iA17 LYS 11 H 0.04 -0.01 -0.64 -0.55 8.42 7.26 2b3iA17 LYS 11 HA 0.07 0.20 0.62 -0.75 4.32 4.46 2b3iA17 LYS 11 HB2 0.03 -0.05 0.05 -0.04 1.87 1.86 2b3iA17 LYS 11 HB3 0.04 0.07 0.15 -0.04 1.79 2.00 2b3iA17 LYS 11 HG2 0.02 0.04 0.01 -0.04 1.46 1.49 2b3iA17 LYS 11 HG3 0.02 0.01 -0.11 -0.04 1.46 1.35 2b3iA17 LYS 11 HD2 0.01 -0.04 -0.01 -0.04 1.69 1.61 2b3iA17 LYS 11 HD3 0.01 0.03 0.00 -0.04 1.68 1.68 2b3iA17 LYS 11 HE2 0.01 0.01 -0.01 -0.04 2.99 2.96 2b3iA17 LYS 11 HE3 0.01 0.02 -0.04 -0.04 2.99 2.93 2b3iA17 TYR 12 H 0.23 0.25 -0.80 -0.55 8.29 7.42 2b3iA17 TYR 12 HA 0.00 0.00 0.19 -0.75 4.56 4.01 2b3iA17 TYR 12 HB2 0.00 -0.04 -0.42 -0.04 3.06 2.56 2b3iA17 TYR 12 HB3 0.01 0.04 0.15 -0.04 2.98 3.13 2b3iA17 TYR 12 HD2 0.01 0.05 0.04 -0.04 7.15 7.20 2b3iA17 TYR 12 HE2 0.01 0.00 0.02 -0.04 6.85 6.84 2b3iA17 ALA 13 H 0.04 -0.11 -0.85 -0.55 8.40 6.93 2b3iA17 ALA 13 HA 0.01 0.28 0.87 -0.75 4.34 4.74 2b3iA17 ALA 13 HB3 0.00 0.01 -0.00 -0.04 1.41 1.38 2b3iA17 PRO 14 HA -0.31 0.05 0.49 -0.51 4.44 4.16 2b3iA17 PRO 14 HB2 -0.98 -0.05 0.11 -0.04 2.28 1.33 2b3iA17 PRO 14 HB3 -0.60 0.34 0.12 -0.04 2.02 1.83 2b3iA17 PRO 14 HG2 0.04 -0.07 0.12 -0.04 2.03 2.08 2b3iA17 PRO 14 HG3 0.08 0.07 0.11 -0.04 2.03 2.24 2b3iA17 PRO 14 HD2 -0.02 0.09 0.17 -0.04 3.68 3.89 2b3iA17 PRO 14 HD3 -0.01 0.37 0.29 -0.04 3.65 4.26 2b3iA17 LEU 15 H -0.23 0.27 0.31 -0.55 8.37 8.17 2b3iA17 LEU 15 HA -0.21 0.07 0.68 -0.75 4.35 4.13 2b3iA17 LEU 15 HB2 -0.04 0.13 0.19 -0.04 1.64 1.88 2b3iA17 LEU 15 HB3 -0.07 0.14 -0.31 -0.04 1.64 1.36 2b3iA17 LEU 15 HG -0.07 -0.07 -0.07 -0.04 1.64 1.38 2b3iA17 LEU 15 HD13 -0.02 -0.00 -0.20 -0.04 0.93 0.67 2b3iA17 LEU 15 HD23 -0.03 -0.03 -0.14 -0.04 0.89 0.65 2b3iA17 TYR 16 H -0.01 0.08 0.12 -0.55 8.29 7.93 2b3iA17 TYR 16 HA -0.07 0.10 0.58 -0.75 4.56 4.42 2b3iA17 TYR 16 HB2 -0.02 0.04 -0.22 -0.04 3.06 2.81 2b3iA17 TYR 16 HB3 0.07 0.14 -0.26 -0.04 2.98 2.90 2b3iA17 TYR 16 HD2 -0.01 -0.02 -0.56 -0.04 7.15 6.51 2b3iA17 TYR 16 HE2 0.04 -0.11 -0.22 -0.04 6.85 6.52 2b3iA17 GLU 17 H 0.12 0.70 0.31 -0.55 8.60 9.19 2b3iA17 GLU 17 HA 0.03 -0.09 0.64 -0.75 4.29 4.12 2b3iA17 GLU 17 HB2 -0.00 0.04 -0.28 -0.04 2.09 1.81 2b3iA17 GLU 17 HB3 -0.01 -0.00 0.07 -0.04 1.99 2.01 2b3iA17 GLU 17 HG2 -0.01 0.01 -0.06 -0.04 2.34 2.24 2b3iA17 GLU 17 HG3 0.00 -0.07 0.11 -0.04 2.34 2.35 2b3iA17 PRO 18 HA 0.01 0.06 0.43 -0.51 4.44 4.43 2b3iA17 PRO 18 HB2 -0.00 0.06 0.15 -0.04 2.28 2.44 2b3iA17 PRO 18 HB3 -0.01 -0.01 0.19 -0.04 2.02 2.15 2b3iA17 PRO 18 HG2 -0.03 0.13 0.10 -0.04 2.03 2.19 2b3iA17 PRO 18 HG3 -0.03 -0.01 0.17 -0.04 2.03 2.12 2b3iA17 PRO 18 HD2 -0.07 0.15 0.34 -0.04 3.68 4.06 2b3iA17 PRO 18 HD3 -0.05 0.10 0.40 -0.04 3.65 4.05 2b3iA17 LYS 19 H 0.01 0.07 0.20 -0.55 8.42 8.15 2b3iA17 LYS 19 HA 0.04 0.25 0.58 -0.75 4.32 4.43 2b3iA17 LYS 19 HB2 0.01 -0.05 0.21 -0.04 1.87 2.00 2b3iA17 LYS 19 HB3 -0.00 -0.06 0.05 -0.04 1.79 1.74 2b3iA17 LYS 19 HG2 -0.01 0.05 0.15 -0.04 1.46 1.61 2b3iA17 LYS 19 HG3 0.03 0.16 0.17 -0.04 1.46 1.78 2b3iA17 LYS 19 HD2 0.00 0.02 0.08 -0.04 1.69 1.76 2b3iA17 LYS 19 HD3 -0.00 -0.08 0.05 -0.04 1.68 1.61 2b3iA17 LYS 19 HE2 -0.01 -0.06 0.00 -0.04 2.99 2.88 2b3iA17 LYS 19 HE3 -0.00 0.02 0.05 -0.04 2.99 3.01 2b3iA17 ALA 20 H 0.01 0.06 0.06 -0.55 8.40 7.98 2b3iA17 ALA 20 HA 0.02 0.17 0.97 -0.75 4.34 4.75 2b3iA17 ALA 20 HB3 0.00 -0.01 -0.02 -0.04 1.41 1.35 2b3iA17 LEU 21 H 0.04 0.29 0.12 -0.55 8.37 8.27 2b3iA17 LEU 21 HA -0.01 0.12 0.80 -0.75 4.35 4.51 2b3iA17 LEU 21 HB2 -0.03 0.10 -0.06 -0.04 1.64 1.60 2b3iA17 LEU 21 HB3 0.01 0.22 0.08 -0.04 1.64 1.92 2b3iA17 LEU 21 HG -0.04 -0.12 -0.29 -0.04 1.64 1.15 2b3iA17 LEU 21 HD13 -0.05 0.02 0.08 -0.04 0.93 0.94 2b3iA17 LEU 21 HD23 -0.15 -0.01 -0.13 -0.04 0.89 0.56 2b3iA17 SER 22 H -0.01 0.30 0.22 -0.55 8.46 8.42 2b3iA17 SER 22 HA 0.01 0.03 1.11 -0.75 4.49 4.88 2b3iA17 SER 22 HB2 0.01 -0.03 -0.12 -0.04 3.95 3.77 2b3iA17 SER 22 HB3 -0.00 0.04 0.03 -0.04 3.93 3.95 2b3iA17 ILE 23 H -0.01 0.48 0.30 -0.55 8.25 8.47 2b3iA17 ILE 23 HA -0.02 0.20 0.62 -0.75 4.18 4.22 2b3iA17 ILE 23 HB -0.04 -0.14 0.21 -0.04 1.89 1.88 2b3iA17 ILE 23 HG12 -0.07 0.05 -0.16 -0.04 1.49 1.26 2b3iA17 ILE 23 HG13 -0.05 -0.09 -0.17 -0.04 1.21 0.85 2b3iA17 ILE 23 HG23 -0.05 0.02 -0.25 -0.04 0.93 0.61 2b3iA17 ILE 23 HD13 -0.09 -0.03 -0.24 -0.04 0.88 0.48 2b3iA17 SER 24 H -0.02 0.19 0.18 -0.55 8.46 8.26 2b3iA17 SER 24 HA -0.01 0.02 0.86 -0.75 4.49 4.61 2b3iA17 SER 24 HB2 -0.01 0.04 -0.08 -0.04 3.95 3.86 2b3iA17 SER 24 HB3 -0.00 0.04 0.06 -0.04 3.93 3.99 2b3iA17 ALA 25 H -0.00 0.14 0.01 -0.55 8.40 8.00 2b3iA17 ALA 25 HA -0.01 0.04 0.35 -0.75 4.34 3.97 2b3iA17 ALA 25 HB3 0.01 0.06 0.16 -0.04 1.41 1.59 2b3iA17 GLY 26 H -0.02 0.23 0.25 -0.55 8.43 8.34 2b3iA17 GLY 26 HA2 -0.01 0.07 0.44 -0.51 4.01 3.99 2b3iA17 GLY 26 HA3 -0.01 0.12 0.87 -0.51 4.01 4.48 2b3iA17 ASP 27 H -0.03 0.44 0.15 -0.55 8.40 8.41 2b3iA17 ASP 27 HA -0.02 0.11 0.58 -0.75 4.63 4.55 2b3iA17 ASP 27 HB2 -0.04 0.14 0.21 -0.04 2.71 2.97 2b3iA17 ASP 27 HB3 -0.04 0.01 0.23 -0.04 2.70 2.87 2b3iA17 THR 28 H -0.03 -0.00 0.34 -0.55 8.28 8.04 2b3iA17 THR 28 HA -0.02 0.21 1.07 -0.75 4.39 4.90 2b3iA17 THR 28 HB -0.01 -0.03 0.06 -0.04 4.32 4.30 2b3iA17 THR 28 HG23 0.02 -0.03 -0.30 -0.04 1.22 0.87 2b3iA17 VAL 29 H 0.02 0.73 0.28 -0.55 8.24 8.72 2b3iA17 VAL 29 HA -0.12 0.15 0.81 -0.75 4.13 4.21 2b3iA17 VAL 29 HB 0.03 0.00 0.01 -0.04 2.12 2.12 2b3iA17 VAL 29 HG13 -0.38 0.05 -0.26 -0.04 0.97 0.34 2b3iA17 VAL 29 HG23 -0.10 -0.02 -0.42 -0.04 0.95 0.38 2b3iA17 GLU 30 H -0.15 0.78 0.31 -0.55 8.60 9.00 2b3iA17 GLU 30 HA 0.11 0.08 0.83 -0.75 4.29 4.55 2b3iA17 GLU 30 HB2 -0.01 0.02 0.07 -0.04 2.09 2.12 2b3iA17 GLU 30 HB3 -0.08 -0.05 0.08 -0.04 1.99 1.90 2b3iA17 GLU 30 HG2 0.02 0.01 -0.12 -0.04 2.34 2.21 2b3iA17 GLU 30 HG3 0.09 0.02 -0.15 -0.04 2.34 2.26 2b3iA17 PHE 31 H 0.12 0.36 0.21 -0.55 8.34 8.48 2b3iA17 PHE 31 HA -0.13 0.20 0.97 -0.75 4.62 4.91 2b3iA17 PHE 31 HB2 -0.34 0.13 0.17 -0.04 3.15 3.08 2b3iA17 PHE 31 HB3 -0.38 -0.04 -0.02 -0.04 3.06 2.58 2b3iA17 PHE 31 HD2 -0.20 0.03 -0.17 -0.04 7.28 6.90 2b3iA17 PHE 31 HE2 -0.49 0.00 -0.18 -0.04 7.38 6.67 2b3iA17 PHE 31 HZ -0.48 -0.06 -0.22 -0.04 7.32 6.52 2b3iA17 VAL 32 H -0.01 0.98 0.44 -0.55 8.24 9.10 2b3iA17 VAL 32 HA 0.12 -0.06 0.90 -0.75 4.13 4.34 2b3iA17 VAL 32 HB 0.02 -0.02 -0.21 -0.04 2.12 1.88 2b3iA17 VAL 32 HG13 -0.00 0.00 -0.22 -0.04 0.97 0.71 2b3iA17 VAL 32 HG23 0.06 -0.04 0.05 -0.04 0.95 0.97 2b3iA17 MET 33 H 0.14 0.12 0.06 -0.55 8.47 8.24 2b3iA17 MET 33 HA 0.07 0.13 0.96 -0.75 4.52 4.93 2b3iA17 MET 33 HB2 0.27 -0.10 0.08 -0.04 2.15 2.36 2b3iA17 MET 33 HB3 0.16 0.06 -0.02 -0.04 2.03 2.19 2b3iA17 MET 33 HG2 0.27 0.09 -0.01 -0.04 2.63 2.94 2b3iA17 MET 33 HG3 0.39 -0.06 -0.08 -0.04 2.56 2.77 2b3iA17 MET 33 HE3 0.10 0.01 -0.32 -0.04 2.10 1.85 2b3iA17 ASN 34 H 0.00 0.20 0.13 -0.55 8.53 8.32 2b3iA17 ASN 34 HA 0.02 -0.03 0.28 -0.75 4.76 4.27 2b3iA17 ASN 34 HB2 -0.04 0.09 -0.46 -0.04 2.88 2.43 2b3iA17 ASN 34 HB3 -0.02 -0.12 -0.33 -0.04 2.79 2.28 2b3iA17 ASN 34 HD21 -0.00 -0.13 -0.29 -0.04 7.03 6.57 2b3iA17 ASN 34 HD22 -0.00 -0.12 -0.05 -0.04 7.74 7.53 2b3iA17 LYS 35 H 0.03 0.50 0.11 -0.55 8.42 8.51 2b3iA17 LYS 35 HA 0.00 0.08 0.24 -0.75 4.32 3.88 2b3iA17 LYS 35 HB2 -0.09 -0.09 0.16 -0.04 1.87 1.80 2b3iA17 LYS 35 HB3 -0.01 0.24 -0.25 -0.04 1.79 1.73 2b3iA17 LYS 35 HG2 -0.07 0.01 -0.40 -0.04 1.46 0.95 2b3iA17 LYS 35 HG3 -0.23 -0.07 -0.08 -0.04 1.46 1.04 2b3iA17 LYS 35 HD2 0.02 0.04 -0.28 -0.04 1.69 1.43 2b3iA17 LYS 35 HD3 0.01 -0.00 -0.64 -0.04 1.68 1.01 2b3iA17 LYS 35 HE2 0.15 -0.20 0.06 -0.04 2.99 2.95 2b3iA17 LYS 35 HE3 0.16 -0.02 -0.01 -0.04 2.99 3.07 2b3iA17 VAL 36 H -0.24 0.13 0.07 -0.55 8.24 7.64 2b3iA17 VAL 36 HA -0.25 0.04 0.30 -0.75 4.13 3.47 2b3iA17 VAL 36 HB -0.28 -0.10 -0.20 -0.04 2.12 1.50 2b3iA17 VAL 36 HG13 -0.04 -0.04 -0.58 -0.04 0.97 0.27 2b3iA17 VAL 36 HG23 -0.07 0.09 0.02 -0.04 0.95 0.95 2b3iA17 GLY 37 H -0.14 -0.07 -0.36 -0.55 8.43 7.31 2b3iA17 GLY 37 HA2 -1.51 0.27 0.29 -0.51 4.01 2.55 2b3iA17 GLY 37 HA3 -0.38 -0.04 0.15 -0.51 4.01 3.22 2b3iA17 PRO 38 HA -0.19 0.10 0.32 -0.51 4.44 4.17 2b3iA17 PRO 38 HB2 0.01 0.02 -0.14 -0.04 2.28 2.13 2b3iA17 PRO 38 HB3 -0.02 0.08 -0.02 -0.04 2.02 2.01 2b3iA17 PRO 38 HG2 -0.03 -0.00 -0.04 -0.04 2.03 1.91 2b3iA17 PRO 38 HG3 -0.03 -0.00 0.01 -0.04 2.03 1.96 2b3iA17 PRO 38 HD2 -0.08 0.06 0.17 -0.04 3.68 3.79 2b3iA17 PRO 38 HD3 -0.06 0.09 0.25 -0.04 3.65 3.88 2b3iA17 HIS 39 H 0.12 0.28 0.17 -0.55 8.41 8.44 2b3iA17 HIS 39 HA 0.11 0.23 0.78 -0.75 4.63 5.00 2b3iA17 HIS 39 HB2 -0.02 -0.05 -0.04 -0.04 3.26 3.11 2b3iA17 HIS 39 HB3 -0.09 -0.02 0.10 -0.04 3.20 3.15 2b3iA17 HIS 39 HD2 -0.04 -0.10 -0.20 -0.04 6.97 6.59 2b3iA17 HIS 39 HE1 -0.96 0.05 -0.00 -0.04 7.75 6.79 2b3iA17 ASN 40 H 0.10 0.35 0.21 -0.55 8.53 8.65 2b3iA17 ASN 40 HA 0.14 0.11 0.51 -0.75 4.76 4.76 2b3iA17 ASN 40 HB2 0.15 0.14 0.02 -0.04 2.88 3.14 2b3iA17 ASN 40 HB3 0.21 0.01 -0.07 -0.04 2.79 2.91 2b3iA17 ASN 40 HD21 0.12 0.02 -0.10 -0.04 7.03 7.03 2b3iA17 ASN 40 HD22 0.11 -0.02 -0.08 -0.04 7.74 7.70 2b3iA17 VAL 41 H 0.04 0.34 0.15 -0.55 8.24 8.21 2b3iA17 VAL 41 HA -0.21 0.20 0.98 -0.75 4.13 4.34 2b3iA17 VAL 41 HB -0.13 0.03 0.18 -0.04 2.12 2.16 2b3iA17 VAL 41 HG13 -0.72 -0.01 -0.15 -0.04 0.97 0.06 2b3iA17 VAL 41 HG23 -0.79 -0.01 -0.20 -0.04 0.95 -0.09 2b3iA17 ILE 42 H -0.15 0.41 0.08 -0.55 8.25 8.04 2b3iA17 ILE 42 HA 0.01 0.06 0.87 -0.75 4.18 4.36 2b3iA17 ILE 42 HB 0.20 -0.02 0.09 -0.04 1.89 2.12 2b3iA17 ILE 42 HG12 0.09 -0.15 -0.81 -0.04 1.49 0.57 2b3iA17 ILE 42 HG13 0.16 -0.05 -0.18 -0.04 1.21 1.10 2b3iA17 ILE 42 HG23 0.23 0.04 -0.08 -0.04 0.93 1.08 2b3iA17 ILE 42 HD13 0.11 0.03 -0.36 -0.04 0.88 0.62 2b3iA17 PHE 43 H 0.16 0.10 -0.00 -0.55 8.34 8.05 2b3iA17 PHE 43 HA -0.14 -0.05 0.52 -0.75 4.62 4.20 2b3iA17 PHE 43 HB2 -0.05 0.15 0.02 -0.04 3.15 3.23 2b3iA17 PHE 43 HB3 -0.01 -0.04 0.04 -0.04 3.06 3.01 2b3iA17 PHE 43 HD2 0.03 0.01 -0.16 -0.04 7.28 7.12 2b3iA17 PHE 43 HE2 -0.10 0.05 -0.21 -0.04 7.38 7.08 2b3iA17 PHE 43 HZ -0.21 0.05 -0.17 -0.04 7.32 6.95 2b3iA17 ASP 44 H 0.11 0.74 0.41 -0.55 8.40 9.11 2b3iA17 ASP 44 HA 0.26 0.20 0.78 -0.75 4.63 5.12 2b3iA17 ASP 44 HB2 0.15 -0.04 -0.16 -0.04 2.71 2.63 2b3iA17 ASP 44 HB3 0.12 0.01 0.04 -0.04 2.70 2.83 2b3iA17 LYS 45 H 0.10 0.26 0.23 -0.55 8.42 8.46 2b3iA17 LYS 45 HA 0.00 -0.05 0.33 -0.75 4.32 3.84 2b3iA17 LYS 45 HB2 0.05 -0.01 -0.47 -0.04 1.87 1.40 2b3iA17 LYS 45 HB3 -0.00 -0.00 -0.07 -0.04 1.79 1.67 2b3iA17 LYS 45 HG2 0.00 -0.14 0.17 -0.04 1.46 1.45 2b3iA17 LYS 45 HG3 0.04 0.24 0.24 -0.04 1.46 1.94 2b3iA17 LYS 45 HD2 0.02 -0.01 0.01 -0.04 1.69 1.67 2b3iA17 LYS 45 HD3 -0.01 -0.01 -0.00 -0.04 1.68 1.62 2b3iA17 LYS 45 HE2 -0.01 -0.01 0.02 -0.04 2.99 2.95 2b3iA17 LYS 45 HE3 -0.01 -0.03 0.06 -0.04 2.99 2.96 2b3iA17 VAL 46 H -0.12 0.20 0.19 -0.55 8.24 7.96 2b3iA17 VAL 46 HA -0.26 0.29 0.95 -0.75 4.13 4.36 2b3iA17 VAL 46 HB -1.30 0.10 0.01 -0.04 2.12 0.89 2b3iA17 VAL 46 HG13 -0.34 -0.08 -0.24 -0.04 0.97 0.27 2b3iA17 VAL 46 HG23 -0.34 0.02 -0.14 -0.04 0.95 0.45 2b3iA17 PRO 47 HA -0.07 0.12 0.58 -0.51 4.44 4.55 2b3iA17 PRO 47 HB2 -0.04 0.05 0.08 -0.04 2.28 2.33 2b3iA17 PRO 47 HB3 -0.04 0.02 0.14 -0.04 2.02 2.10 2b3iA17 PRO 47 HG2 -0.05 0.07 0.11 -0.04 2.03 2.12 2b3iA17 PRO 47 HG3 -0.04 -0.01 0.16 -0.04 2.03 2.10 2b3iA17 PRO 47 HD2 -0.43 0.06 0.06 -0.04 3.68 3.33 2b3iA17 PRO 47 HD3 -0.18 0.33 0.26 -0.04 3.65 4.02 2b3iA17 ALA 48 H -0.04 0.07 0.18 -0.55 8.40 8.06 2b3iA17 ALA 48 HA -0.02 0.03 0.37 -0.75 4.34 3.97 2b3iA17 ALA 48 HB3 -0.01 0.02 -0.01 -0.04 1.41 1.37 2b3iA17 GLY 49 H -0.01 0.12 0.10 -0.55 8.43 8.10 2b3iA17 GLY 49 HA2 -0.02 0.18 0.61 -0.51 4.01 4.26 2b3iA17 GLY 49 HA3 -0.01 -0.01 0.41 -0.51 4.01 3.88 2b3iA17 GLU 50 H -0.05 0.32 -0.82 -0.55 8.60 7.51 2b3iA17 GLU 50 HA -0.02 0.11 0.46 -0.75 4.29 4.09 2b3iA17 GLU 50 HB2 -0.06 0.21 -0.06 -0.04 2.09 2.14 2b3iA17 GLU 50 HB3 -0.09 -0.07 -0.10 -0.04 1.99 1.69 2b3iA17 GLU 50 HG2 0.02 0.03 0.05 -0.04 2.34 2.41 2b3iA17 GLU 50 HG3 0.13 0.01 -0.01 -0.04 2.34 2.43 2b3iA17 SER 51 H -0.05 0.16 -0.01 -0.55 8.46 8.02 2b3iA17 SER 51 HA -0.05 0.29 0.96 -0.75 4.49 4.94 2b3iA17 SER 51 HB2 -0.07 -0.01 0.19 -0.04 3.95 4.02 2b3iA17 SER 51 HB3 -0.04 0.04 0.06 -0.04 3.93 3.95 2b3iA17 ALA 52 H -0.09 0.31 -0.12 -0.55 8.40 7.96 2b3iA17 ALA 52 HA -0.25 0.11 0.50 -0.75 4.34 3.94 2b3iA17 ALA 52 HB3 -0.08 0.07 0.00 -0.04 1.41 1.36 2b3iA17 PRO 53 HA 0.05 0.19 0.40 -0.51 4.44 4.57 2b3iA17 PRO 53 HB2 0.02 0.06 0.04 -0.04 2.28 2.35 2b3iA17 PRO 53 HB3 0.04 0.09 0.07 -0.04 2.02 2.17 2b3iA17 PRO 53 HG2 -0.00 0.07 -0.01 -0.04 2.03 2.04 2b3iA17 PRO 53 HG3 0.00 0.08 0.05 -0.04 2.03 2.12 2b3iA17 PRO 53 HD2 -0.04 0.01 0.09 -0.04 3.68 3.70 2b3iA17 PRO 53 HD3 -0.03 0.09 0.16 -0.04 3.65 3.82 2b3iA17 ALA 54 H -0.03 -0.13 -1.09 -0.55 8.40 6.60 2b3iA17 ALA 54 HA 0.00 0.25 0.82 -0.75 4.34 4.66 2b3iA17 ALA 54 HB3 -0.03 -0.01 -0.05 -0.04 1.41 1.28 2b3iA17 LEU 55 H -0.09 0.39 -0.06 -0.55 8.37 8.07 2b3iA17 LEU 55 HA -0.05 0.03 0.37 -0.75 4.35 3.95 2b3iA17 LEU 55 HB2 -0.40 0.09 0.27 -0.04 1.64 1.56 2b3iA17 LEU 55 HB3 -0.34 -0.07 -0.03 -0.04 1.64 1.16 2b3iA17 LEU 55 HG -0.12 -0.03 0.08 -0.04 1.64 1.53 2b3iA17 LEU 55 HD13 -0.25 -0.03 -0.07 -0.04 0.93 0.53 2b3iA17 LEU 55 HD23 -0.07 -0.00 0.00 -0.04 0.89 0.78 2b3iA17 SER 56 H 0.09 0.23 -0.31 -0.55 8.46 7.93 2b3iA17 SER 56 HA 0.27 -0.06 0.34 -0.75 4.49 4.29 2b3iA17 SER 56 HB2 0.11 0.01 -0.07 -0.04 3.95 3.96 2b3iA17 SER 56 HB3 0.16 -0.20 0.12 -0.04 3.93 3.97 2b3iA17 ASN 57 H 0.14 0.56 0.40 -0.55 8.53 9.08 2b3iA17 ASN 57 HA 0.08 0.21 1.04 -0.75 4.76 5.34 2b3iA17 ASN 57 HB2 0.17 0.12 0.15 -0.04 2.88 3.28 2b3iA17 ASN 57 HB3 0.23 -0.19 0.07 -0.04 2.79 2.87 2b3iA17 ASN 57 HD21 -0.15 -0.01 0.01 -0.04 7.03 6.84 2b3iA17 ASN 57 HD22 -0.09 -0.02 0.01 -0.04 7.74 7.60 2b3iA17 THR 58 H 0.08 0.24 0.06 -0.55 8.28 8.12 2b3iA17 THR 58 HA 0.12 0.12 0.64 -0.75 4.39 4.52 2b3iA17 THR 58 HB 0.08 0.04 0.02 -0.04 4.32 4.43 2b3iA17 THR 58 HG23 0.05 0.01 0.04 -0.04 1.22 1.28 2b3iA17 LYS 59 H 0.17 0.18 -0.80 -0.55 8.42 7.42 2b3iA17 LYS 59 HA 0.06 0.18 0.71 -0.75 4.32 4.52 2b3iA17 LYS 59 HB2 0.06 -0.03 0.01 -0.04 1.87 1.86 2b3iA17 LYS 59 HB3 0.12 0.01 0.09 -0.04 1.79 1.97 2b3iA17 LYS 59 HG2 -0.03 0.09 0.01 -0.04 1.46 1.49 2b3iA17 LYS 59 HG3 0.00 -0.01 0.03 -0.04 1.46 1.44 2b3iA17 LYS 59 HD2 0.00 -0.01 0.02 -0.04 1.69 1.66 2b3iA17 LYS 59 HD3 -0.01 0.00 0.03 -0.04 1.68 1.66 2b3iA17 LYS 59 HE2 -0.06 0.00 0.01 -0.04 2.99 2.91 2b3iA17 LYS 59 HE3 -0.02 -0.02 0.01 -0.04 2.99 2.92 2b3iA17 LEU 60 H 0.12 0.25 -0.50 -0.55 8.37 7.69 2b3iA17 LEU 60 HA 0.40 0.11 0.49 -0.75 4.35 4.59 2b3iA17 LEU 60 HB2 0.15 0.14 -0.10 -0.04 1.64 1.78 2b3iA17 LEU 60 HB3 0.13 -0.07 -0.06 -0.04 1.64 1.60 2b3iA17 LEU 60 HG 0.05 -0.03 -0.02 -0.04 1.64 1.60 2b3iA17 LEU 60 HD13 0.03 0.00 -0.40 -0.04 0.93 0.52 2b3iA17 LEU 60 HD23 0.04 0.00 -0.08 -0.04 0.89 0.81 2b3iA17 ALA 61 H 0.30 0.25 0.25 -0.55 8.40 8.66 2b3iA17 ALA 61 HA -0.12 0.12 0.93 -0.75 4.34 4.52 2b3iA17 ALA 61 HB3 -0.50 0.02 0.07 -0.04 1.41 0.96 2b3iA17 ILE 62 H -0.03 0.14 0.15 -0.55 8.25 7.97 2b3iA17 ILE 62 HA -0.01 0.07 0.55 -0.75 4.18 4.05 2b3iA17 ILE 62 HB -0.01 -0.03 0.12 -0.04 1.89 1.92 2b3iA17 ILE 62 HG12 -0.01 0.05 -0.00 -0.04 1.49 1.49 2b3iA17 ILE 62 HG13 -0.01 0.00 0.01 -0.04 1.21 1.17 2b3iA17 ILE 62 HG23 -0.01 -0.00 -0.03 -0.04 0.93 0.85 2b3iA17 ILE 62 HD13 -0.01 0.00 -0.11 -0.04 0.88 0.72 2b3iA17 ALA 63 H -0.02 -0.00 0.06 -0.55 8.40 7.89 2b3iA17 ALA 63 HA -0.00 0.16 0.63 -0.75 4.34 4.37 2b3iA17 ALA 63 HB3 -0.01 -0.00 0.08 -0.04 1.41 1.44 2b3iA17 PRO 64 HA 0.05 0.09 0.46 -0.51 4.44 4.52 2b3iA17 PRO 64 HB2 0.03 0.03 0.04 -0.04 2.28 2.33 2b3iA17 PRO 64 HB3 0.03 0.13 0.10 -0.04 2.02 2.24 2b3iA17 PRO 64 HG2 0.01 0.01 0.06 -0.04 2.03 2.07 2b3iA17 PRO 64 HG3 0.01 0.04 0.09 -0.04 2.03 2.13 2b3iA17 PRO 64 HD2 0.01 0.05 0.20 -0.04 3.68 3.90 2b3iA17 PRO 64 HD3 0.01 0.17 0.25 -0.04 3.65 4.04 2b3iA17 GLY 65 H 0.05 0.17 0.03 -0.55 8.43 8.14 2b3iA17 GLY 65 HA2 0.02 0.04 0.33 -0.51 4.01 3.89 2b3iA17 GLY 65 HA3 0.02 0.12 0.56 -0.51 4.01 4.20 2b3iA17 SER 66 H 0.04 0.23 -0.08 -0.55 8.46 8.10 2b3iA17 SER 66 HA 0.11 -0.11 0.52 -0.75 4.49 4.25 2b3iA17 SER 66 HB2 0.07 -0.00 0.02 -0.04 3.95 4.00 2b3iA17 SER 66 HB3 0.05 0.24 0.11 -0.04 3.93 4.29 2b3iA17 PHE 67 H 0.33 0.00 0.15 -0.55 8.34 8.26 2b3iA17 PHE 67 HA -0.00 0.02 0.37 -0.75 4.62 4.26 2b3iA17 PHE 67 HB2 -0.19 0.08 0.04 -0.04 3.15 3.05 2b3iA17 PHE 67 HB3 -0.87 0.05 0.12 -0.04 3.06 2.31 2b3iA17 PHE 67 HD2 -0.26 -0.04 -0.04 -0.04 7.28 6.90 2b3iA17 PHE 67 HE2 0.04 -0.01 -0.07 -0.04 7.38 7.31 2b3iA17 PHE 67 HZ 0.04 0.14 0.09 -0.04 7.32 7.56 2b3iA17 TYR 68 H -0.06 0.35 0.22 -0.55 8.29 8.25 2b3iA17 TYR 68 HA 0.11 0.07 0.36 -0.75 4.56 4.34 2b3iA17 TYR 68 HB2 0.08 -0.01 0.19 -0.04 3.06 3.28 2b3iA17 TYR 68 HB3 0.08 0.28 0.18 -0.04 2.98 3.47 2b3iA17 TYR 68 HD2 0.09 0.13 -0.39 -0.04 7.15 6.95 2b3iA17 TYR 68 HE2 0.08 -0.00 -0.08 -0.04 6.85 6.80 2b3iA17 SER 69 H 0.27 0.17 0.19 -0.55 8.46 8.54 2b3iA17 SER 69 HA 0.31 0.28 1.11 -0.75 4.49 5.44 2b3iA17 SER 69 HB2 0.10 -0.04 -0.03 -0.04 3.95 3.95 2b3iA17 SER 69 HB3 0.11 0.00 0.01 -0.04 3.93 4.02 2b3iA17 VAL 70 H 0.14 0.26 0.12 -0.55 8.24 8.21 2b3iA17 VAL 70 HA 0.07 0.04 0.49 -0.75 4.13 3.97 2b3iA17 VAL 70 HB 0.05 0.03 -0.04 -0.04 2.12 2.12 2b3iA17 VAL 70 HG13 0.05 -0.00 0.09 -0.04 0.97 1.07 2b3iA17 VAL 70 HG23 0.25 0.05 -0.20 -0.04 0.95 1.01 2b3iA17 THR 71 H 0.01 0.17 0.17 -0.55 8.28 8.09 2b3iA17 THR 71 HA -0.01 0.14 1.07 -0.75 4.39 4.83 2b3iA17 THR 71 HB -0.00 -0.05 0.09 -0.04 4.32 4.32 2b3iA17 THR 71 HG23 -0.01 0.06 -0.05 -0.04 1.22 1.18 2b3iA17 LEU 72 H -0.05 0.61 0.26 -0.55 8.37 8.65 2b3iA17 LEU 72 HA -0.05 0.17 0.90 -0.75 4.35 4.62 2b3iA17 LEU 72 HB2 -0.15 0.04 -0.08 -0.04 1.64 1.40 2b3iA17 LEU 72 HB3 -0.16 -0.03 -0.00 -0.04 1.64 1.40 2b3iA17 LEU 72 HG -0.14 -0.00 -0.42 -0.04 1.64 1.05 2b3iA17 LEU 72 HD13 -0.64 0.01 -0.21 -0.04 0.93 0.04 2b3iA17 LEU 72 HD23 -0.10 0.03 -0.09 -0.04 0.89 0.69 2b3iA17 GLY 73 H -0.00 0.03 0.13 -0.55 8.43 8.05 2b3iA17 GLY 73 HA2 -0.01 0.05 0.70 -0.51 4.01 4.24 2b3iA17 GLY 73 HA3 0.00 0.07 0.24 -0.51 4.01 3.81 2b3iA17 THR 74 H 0.05 -0.00 0.14 -0.55 8.28 7.91 2b3iA17 THR 74 HA 0.04 0.13 0.51 -0.75 4.39 4.32 2b3iA17 THR 74 HB 0.13 -0.01 0.06 -0.04 4.32 4.45 2b3iA17 THR 74 HG23 0.03 0.02 -0.01 -0.04 1.22 1.22 2b3iA17 PRO 75 HA 0.07 0.27 0.67 -0.51 4.44 4.94 2b3iA17 PRO 75 HB2 0.04 -0.04 0.06 -0.04 2.28 2.29 2b3iA17 PRO 75 HB3 0.03 0.06 0.25 -0.04 2.02 2.32 2b3iA17 PRO 75 HG2 0.03 -0.01 0.12 -0.04 2.03 2.12 2b3iA17 PRO 75 HG3 0.02 0.04 0.15 -0.04 2.03 2.20 2b3iA17 PRO 75 HD2 0.03 0.02 0.24 -0.04 3.68 3.94 2b3iA17 PRO 75 HD3 0.03 0.19 0.32 -0.04 3.65 4.15 2b3iA17 GLY 76 H 0.10 0.15 0.20 -0.55 8.43 8.34 2b3iA17 GLY 76 HA2 0.06 0.00 0.30 -0.51 4.01 3.87 2b3iA17 GLY 76 HA3 0.07 0.20 0.68 -0.51 4.01 4.45 2b3iA17 THR 77 H 0.06 0.18 0.19 -0.55 8.28 8.15 2b3iA17 THR 77 HA 0.20 0.25 1.13 -0.75 4.39 5.22 2b3iA17 THR 77 HB 0.06 -0.07 0.05 -0.04 4.32 4.32 2b3iA17 THR 77 HG23 0.04 0.00 0.02 -0.04 1.22 1.24 2b3iA17 TYR 78 H 0.42 1.17 0.48 -0.55 8.29 9.81 2b3iA17 TYR 78 HA 0.11 0.16 0.91 -0.75 4.56 4.98 2b3iA17 TYR 78 HB2 0.17 0.03 0.16 -0.04 3.06 3.38 2b3iA17 TYR 78 HB3 0.28 -0.01 -0.08 -0.04 2.98 3.13 2b3iA17 TYR 78 HD2 -0.02 0.00 -0.24 -0.04 7.15 6.85 2b3iA17 TYR 78 HE2 -0.07 0.04 -0.21 -0.04 6.85 6.56 2b3iA17 SER 79 H 0.20 0.30 0.31 -0.55 8.46 8.72 2b3iA17 SER 79 HA 0.10 0.30 1.19 -0.75 4.49 5.32 2b3iA17 SER 79 HB2 0.03 0.05 0.09 -0.04 3.95 4.08 2b3iA17 SER 79 HB3 0.03 0.03 0.04 -0.04 3.93 3.99 2b3iA17 PHE 80 H -0.50 0.56 0.34 -0.55 8.34 8.19 2b3iA17 PHE 80 HA -0.35 -0.00 0.76 -0.75 4.62 4.27 2b3iA17 PHE 80 HB2 -0.60 -0.01 -0.03 -0.04 3.15 2.47 2b3iA17 PHE 80 HB3 -0.58 -0.04 -0.18 -0.04 3.06 2.22 2b3iA17 PHE 80 HD2 -0.42 -0.06 -0.38 -0.04 7.28 6.38 2b3iA17 PHE 80 HE2 -0.75 -0.05 -0.45 -0.04 7.38 6.10 2b3iA17 PHE 80 HZ -0.25 0.13 -0.26 -0.04 7.32 6.90 2b3iA17 TYR 81 H -0.29 0.38 0.16 -0.55 8.29 8.00 2b3iA17 TYR 81 HA 0.25 0.16 0.62 -0.75 4.56 4.83 2b3iA17 TYR 81 HB2 0.08 -0.04 0.02 -0.04 3.06 3.08 2b3iA17 TYR 81 HB3 0.03 0.10 -0.05 -0.04 2.98 3.02 2b3iA17 TYR 81 HD2 0.06 -0.08 -0.39 -0.04 7.15 6.70 2b3iA17 TYR 81 HE2 0.07 -0.10 -0.07 -0.04 6.85 6.70 2b3iA17 CYS 82 H 0.30 0.28 0.15 -0.55 8.50 8.68 2b3iA17 CYS 82 HA 0.24 0.14 1.04 -0.75 4.58 5.26 2b3iA17 CYS 82 HB2 -0.31 -0.02 0.01 -0.04 2.97 2.61 2b3iA17 CYS 82 HB3 -0.06 0.04 0.26 -0.04 2.97 3.16 2b3iA17 THR 83 H 0.25 0.14 -0.02 -0.55 8.28 8.11 2b3iA17 THR 83 HA 0.04 -0.01 0.28 -0.75 4.39 3.94 2b3iA17 THR 83 HB 0.12 -0.03 0.07 -0.04 4.32 4.44 2b3iA17 THR 83 HG23 0.02 0.01 -0.16 -0.04 1.22 1.05 2b3iA17 PRO 84 HA -0.14 0.02 0.54 -0.51 4.44 4.35 2b3iA17 PRO 84 HB2 -0.72 0.14 -0.05 -0.04 2.28 1.62 2b3iA17 PRO 84 HB3 -0.20 -0.01 0.02 -0.04 2.02 1.79 2b3iA17 PRO 84 HG2 0.18 0.11 0.02 -0.04 2.03 2.30 2b3iA17 PRO 84 HG3 0.02 0.01 -0.09 -0.04 2.03 1.93 2b3iA17 PRO 84 HD2 0.15 -0.08 -0.35 -0.04 3.68 3.36 2b3iA17 PRO 84 HD3 0.08 0.04 -0.01 -0.04 3.65 3.72 2b3iA17 HIS 85 H -0.21 0.11 0.13 -0.55 8.41 7.89 2b3iA17 HIS 85 HA 0.00 0.00 0.43 -0.75 4.63 4.31 2b3iA17 HIS 85 HB2 -0.02 0.14 0.45 -0.04 3.26 3.79 2b3iA17 HIS 85 HB3 -0.01 0.02 0.10 -0.04 3.20 3.27 2b3iA17 HIS 85 HD2 0.11 0.24 -0.11 -0.04 6.97 7.17 2b3iA17 HIS 85 HE1 -0.03 0.13 -0.07 -0.04 7.75 7.73 2b3iA17 ARG 86 H 0.11 0.76 -0.28 -0.55 8.46 8.50 2b3iA17 ARG 86 HA 0.05 0.03 0.34 -0.75 4.34 4.00 2b3iA17 ARG 86 HB2 -0.00 0.01 -0.22 -0.04 1.90 1.65 2b3iA17 ARG 86 HB3 -0.01 -0.06 0.12 -0.04 1.80 1.81 2b3iA17 ARG 86 HG2 0.02 0.33 -0.15 -0.04 1.67 1.83 2b3iA17 ARG 86 HG3 -0.06 0.00 -0.01 -0.04 1.67 1.56 2b3iA17 ARG 86 HD2 -0.03 -0.05 -0.06 -0.04 3.22 3.05 2b3iA17 ARG 86 HD3 0.01 -0.07 -0.09 -0.04 3.22 3.03 2b3iA17 GLY 87 H 0.01 0.15 0.30 -0.55 8.43 8.34 2b3iA17 GLY 87 HA2 0.01 -0.01 0.40 -0.51 4.01 3.90 2b3iA17 GLY 87 HA3 0.01 0.02 0.40 -0.51 4.01 3.93 2b3iA17 ALA 88 H 0.05 0.65 -0.88 -0.55 8.40 7.67 2b3iA17 ALA 88 HA 0.03 -0.00 0.34 -0.75 4.34 3.95 2b3iA17 ALA 88 HB3 0.08 0.04 0.01 -0.04 1.41 1.50 2b3iA17 GLY 89 H 0.02 0.85 -0.38 -0.55 8.43 8.37 2b3iA17 GLY 89 HA2 0.01 -0.06 0.27 -0.51 4.01 3.72 2b3iA17 GLY 89 HA3 -0.00 0.10 0.68 -0.51 4.01 4.27 2b3iA17 MET 90 H 0.01 0.27 0.08 -0.55 8.47 8.28 2b3iA17 MET 90 HA -0.08 0.03 1.13 -0.75 4.52 4.84 2b3iA17 MET 90 HB2 -0.15 0.37 0.00 -0.04 2.15 2.33 2b3iA17 MET 90 HB3 -0.09 -0.06 0.28 -0.04 2.03 2.12 2b3iA17 MET 90 HG2 -0.95 -0.05 -0.01 -0.04 2.63 1.57 2b3iA17 MET 90 HG3 -0.74 -0.17 -0.09 -0.04 2.56 1.53 2b3iA17 MET 90 HE3 -1.05 -0.02 -0.17 -0.04 2.10 0.81 2b3iA17 VAL 91 H 0.07 0.29 -0.07 -0.55 8.24 7.97 2b3iA17 VAL 91 HA 0.13 0.18 1.03 -0.75 4.13 4.71 2b3iA17 VAL 91 HB -0.07 0.08 0.11 -0.04 2.12 2.20 2b3iA17 VAL 91 HG13 0.05 0.01 -0.15 -0.04 0.97 0.84 2b3iA17 VAL 91 HG23 -0.02 -0.00 -0.04 -0.04 0.95 0.85 2b3iA17 GLY 92 H -0.89 0.29 0.19 -0.55 8.43 7.48 2b3iA17 GLY 92 HA2 -0.23 0.43 0.88 -0.51 4.01 4.58 2b3iA17 GLY 92 HA3 -0.53 0.01 0.24 -0.51 4.01 3.22 2b3iA17 THR 93 H -0.00 0.47 0.31 -0.55 8.28 8.51 2b3iA17 THR 93 HA 0.15 0.22 0.94 -0.75 4.39 4.95 2b3iA17 THR 93 HB 0.03 -0.10 0.05 -0.04 4.32 4.26 2b3iA17 THR 93 HG23 0.06 -0.04 0.07 -0.04 1.22 1.27 2b3iA17 ILE 94 H 0.28 0.65 0.36 -0.55 8.25 8.99 2b3iA17 ILE 94 HA 0.09 0.25 0.84 -0.75 4.18 4.60 2b3iA17 ILE 94 HB 0.17 -0.08 -0.06 -0.04 1.89 1.88 2b3iA17 ILE 94 HG12 -0.01 0.05 -0.14 -0.04 1.49 1.34 2b3iA17 ILE 94 HG13 0.26 -0.03 -0.92 -0.04 1.21 0.48 2b3iA17 ILE 94 HG23 -0.11 0.01 -0.25 -0.04 0.93 0.54 2b3iA17 ILE 94 HD13 -0.09 -0.01 -0.25 -0.04 0.88 0.49 2b3iA17 THR 95 H 0.03 0.41 0.26 -0.55 8.28 8.43 2b3iA17 THR 95 HA 0.11 0.30 1.17 -0.75 4.39 5.22 2b3iA17 THR 95 HB 0.03 -0.08 0.25 -0.04 4.32 4.48 2b3iA17 THR 95 HG23 0.05 -0.02 -0.04 -0.04 1.22 1.17 2b3iA17 VAL 96 H 0.08 0.46 0.17 -0.55 8.24 8.40 2b3iA17 VAL 96 HA -0.02 0.21 0.53 -0.75 4.13 4.10 2b3iA17 VAL 96 HB 0.05 0.11 0.08 -0.04 2.12 2.32 2b3iA17 VAL 96 HG13 0.00 -0.06 -0.53 -0.04 0.97 0.34 2b3iA17 VAL 96 HG23 -0.19 0.03 -0.41 -0.04 0.95 0.34 2b3iA17 GLU 97 H 0.01 0.62 0.06 -0.55 8.60 8.75 2b3iA17 GLU 97 HA 0.02 0.11 0.45 -0.75 4.29 4.12 2b3iA17 GLU 97 HB2 0.01 0.01 0.07 -0.04 2.09 2.14 2b3iA17 GLU 97 HB3 0.01 0.03 0.08 -0.04 1.99 2.07 2b3iA17 GLU 97 HG2 0.01 0.02 0.06 -0.04 2.34 2.39 2b3iA17 GLU 97 HG3 0.02 -0.02 0.01 -0.04 2.34 2.30