============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. PHE 3 1.000 14.433 2.289 -24.776 -99.200 -91.000 PHE 16 1.000 13.735 14.695 -15.740 -99.200 -91.000 HIS 24 0.900 12.531 1.413 -31.916 -99.200 -91.000 TRP 31 1.040 11.042 9.953 -16.584 -99.200 -91.000 TRP6 31 1.020 9.276 9.461 -18.088 -99.200 -91.000 HIS 39 0.900 14.565 15.227 -8.970 -99.200 -91.000 PHE 43 1.000 5.962 13.952 -20.767 -99.200 -91.000 HIS 61 0.900 3.954 11.735 -10.457 -99.200 -91.000 PHE 66 1.000 8.853 15.756 -1.406 -99.200 -91.000 TYR 72 0.840 4.231 8.855 -14.646 -99.200 -91.000 PHE 76 1.000 6.096 7.671 -24.542 -99.200 -91.000 PHE 80 1.000 0.662 7.137 -24.830 -99.200 -91.000 TYR 85 0.840 5.110 12.231 -26.852 -99.200 -91.000 TYR 87 0.840 11.169 14.188 -19.593 -99.200 -91.000 TYR 88 0.840 8.251 21.993 -17.343 -99.200 -91.000 HIS 92 0.900 15.370 19.958 -8.654 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2q5bB1 GLU 1 HA -0.03 -0.03 0.22 -0.75 4.29 3.70 2q5bB1 GLU 1 HB2 -0.12 -0.09 0.12 -0.04 2.09 1.96 2q5bB1 GLU 1 HB3 -0.06 0.01 0.01 -0.04 1.99 1.90 2q5bB1 GLU 1 HG2 -0.09 0.00 0.05 -0.04 2.34 2.26 2q5bB1 GLU 1 HG3 -0.06 -0.01 0.03 -0.04 2.34 2.26 2q5bB1 THR 2 H -0.24 0.16 0.12 -0.55 8.28 7.77 2q5bB1 THR 2 HA -0.07 0.27 1.07 -0.75 4.39 4.90 2q5bB1 THR 2 HB -0.12 -0.03 0.09 -0.04 4.32 4.21 2q5bB1 THR 2 HG23 -0.08 -0.01 -0.25 -0.04 1.22 0.84 2q5bB1 PHE 3 H 0.11 0.74 0.36 -0.55 8.34 8.99 2q5bB1 PHE 3 HA -0.09 0.12 0.91 -0.75 4.62 4.80 2q5bB1 PHE 3 HB2 -0.18 -0.02 0.15 -0.04 3.15 3.05 2q5bB1 PHE 3 HB3 -0.14 0.03 -0.00 -0.04 3.06 2.90 2q5bB1 PHE 3 HD2 -0.09 0.06 -0.02 -0.04 7.28 7.19 2q5bB1 PHE 3 HE2 -0.05 -0.05 -0.01 -0.04 7.38 7.23 2q5bB1 PHE 3 HZ -0.02 -0.05 0.01 -0.04 7.32 7.23 2q5bB1 THR 4 H -0.02 0.16 0.17 -0.55 8.28 8.04 2q5bB1 THR 4 HA -0.12 0.28 0.90 -0.75 4.39 4.69 2q5bB1 THR 4 HB -0.03 -0.04 0.13 -0.04 4.32 4.34 2q5bB1 THR 4 HG23 -0.01 0.00 -0.17 -0.04 1.22 1.00 2q5bB1 VAL 5 H -0.21 0.72 0.33 -0.55 8.24 8.52 2q5bB1 VAL 5 HA -0.02 0.30 0.85 -0.75 4.13 4.51 2q5bB1 VAL 5 HB -0.72 -0.08 -0.03 -0.04 2.12 1.25 2q5bB1 VAL 5 HG13 0.31 0.01 -0.34 -0.04 0.97 0.91 2q5bB1 VAL 5 HG23 -0.31 0.01 -0.30 -0.04 0.95 0.32 2q5bB1 LYS 6 H 0.07 0.76 0.26 -0.55 8.42 8.95 2q5bB1 LYS 6 HA 0.10 0.14 0.72 -0.75 4.32 4.52 2q5bB1 LYS 6 HB2 0.05 -0.13 0.10 -0.04 1.87 1.85 2q5bB1 LYS 6 HB3 0.04 0.13 0.02 -0.04 1.79 1.94 2q5bB1 LYS 6 HG2 0.03 -0.01 -0.01 -0.04 1.46 1.44 2q5bB1 LYS 6 HG3 0.03 0.18 0.12 -0.04 1.46 1.75 2q5bB1 LYS 6 HD2 0.02 -0.12 0.05 -0.04 1.69 1.59 2q5bB1 LYS 6 HD3 0.02 0.02 0.01 -0.04 1.68 1.69 2q5bB1 LYS 6 HE2 0.02 0.02 -0.01 -0.04 2.99 2.98 2q5bB1 LYS 6 HE3 0.02 0.03 0.00 -0.04 2.99 3.00 2q5bB1 MET 7 H 0.10 0.67 0.33 -0.55 8.47 9.03 2q5bB1 MET 7 HA -0.18 0.09 0.88 -0.75 4.52 4.55 2q5bB1 MET 7 HB2 0.02 -0.12 0.16 -0.04 2.15 2.17 2q5bB1 MET 7 HB3 -0.42 -0.00 -0.03 -0.04 2.03 1.54 2q5bB1 MET 7 HG2 0.63 0.01 -0.25 -0.04 2.63 2.99 2q5bB1 MET 7 HG3 0.32 0.07 -0.25 -0.04 2.56 2.66 2q5bB1 MET 7 HE3 0.13 -0.01 -0.26 -0.04 2.10 1.92 2q5bB1 GLY 8 H -0.35 0.52 0.12 -0.55 8.43 8.17 2q5bB1 GLY 8 HA2 -0.16 0.02 0.50 -0.51 4.01 3.85 2q5bB1 GLY 8 HA3 -0.05 0.25 0.79 -0.51 4.01 4.49 2q5bB1 ALA 9 H -0.06 0.52 0.20 -0.55 8.40 8.51 2q5bB1 ALA 9 HA -0.01 0.13 0.52 -0.75 4.34 4.23 2q5bB1 ALA 9 HB3 -0.02 -0.04 0.07 -0.04 1.41 1.39 2q5bB1 ASP 10 H 0.00 0.17 0.14 -0.55 8.40 8.17 2q5bB1 ASP 10 HA 0.01 0.15 0.37 -0.75 4.63 4.40 2q5bB1 ASP 10 HB2 0.00 -0.05 0.10 -0.04 2.71 2.72 2q5bB1 ASP 10 HB3 0.01 0.04 0.01 -0.04 2.70 2.72 2q5bB1 SER 11 H -0.00 -0.00 -0.31 -0.55 8.46 7.59 2q5bB1 SER 11 HA -0.00 0.16 0.46 -0.75 4.49 4.35 2q5bB1 SER 11 HB2 -0.01 0.06 0.10 -0.04 3.95 4.05 2q5bB1 SER 11 HB3 -0.00 0.01 0.05 -0.04 3.93 3.95 2q5bB1 GLY 12 H -0.01 0.56 -0.57 -0.55 8.43 7.86 2q5bB1 GLY 12 HA2 -0.01 0.05 0.20 -0.51 4.01 3.74 2q5bB1 GLY 12 HA3 -0.01 0.13 0.61 -0.51 4.01 4.22 2q5bB1 LEU 13 H -0.03 -0.08 -0.29 -0.55 8.37 7.43 2q5bB1 LEU 13 HA -0.05 0.13 0.41 -0.75 4.35 4.10 2q5bB1 LEU 13 HB2 -0.03 -0.11 0.01 -0.04 1.64 1.46 2q5bB1 LEU 13 HB3 -0.04 0.09 -0.06 -0.04 1.64 1.59 2q5bB1 LEU 13 HG -0.02 -0.05 -0.12 -0.04 1.64 1.41 2q5bB1 LEU 13 HD13 -0.01 0.00 -0.03 -0.04 0.93 0.85 2q5bB1 LEU 13 HD23 -0.02 0.03 -0.08 -0.04 0.89 0.79 2q5bB1 LEU 14 H -0.08 0.18 0.11 -0.55 8.37 8.02 2q5bB1 LEU 14 HA -0.19 0.13 0.56 -0.75 4.35 4.10 2q5bB1 LEU 14 HB2 -0.12 0.02 0.21 -0.04 1.64 1.71 2q5bB1 LEU 14 HB3 -0.26 -0.02 0.11 -0.04 1.64 1.43 2q5bB1 LEU 14 HG -0.16 0.01 0.08 -0.04 1.64 1.53 2q5bB1 LEU 14 HD13 -0.16 -0.01 0.05 -0.04 0.93 0.77 2q5bB1 LEU 14 HD23 -0.61 0.02 -0.03 -0.04 0.89 0.23 2q5bB1 GLN 15 H -0.17 0.37 0.21 -0.55 8.47 8.34 2q5bB1 GLN 15 HA -0.10 0.18 0.77 -0.75 4.36 4.46 2q5bB1 GLN 15 HB2 -0.04 -0.12 -0.17 -0.04 2.15 1.78 2q5bB1 GLN 15 HB3 0.00 0.17 -0.09 -0.04 2.02 2.05 2q5bB1 GLN 15 HG2 -0.02 0.15 -0.10 -0.04 2.40 2.39 2q5bB1 GLN 15 HG3 -0.04 -0.11 -0.64 -0.04 2.39 1.56 2q5bB1 GLN 15 HE21 -0.01 -0.03 -0.03 -0.04 6.97 6.86 2q5bB1 GLN 15 HE22 -0.01 0.08 -0.06 -0.04 7.69 7.66 2q5bB1 PHE 16 H 0.10 0.19 0.09 -0.55 8.34 8.17 2q5bB1 PHE 16 HA 0.06 0.34 0.82 -0.75 4.62 5.09 2q5bB1 PHE 16 HB2 0.08 0.02 -0.01 -0.04 3.15 3.19 2q5bB1 PHE 16 HB3 0.26 0.09 -0.17 -0.04 3.06 3.20 2q5bB1 PHE 16 HD2 0.18 0.06 -0.34 -0.04 7.28 7.14 2q5bB1 PHE 16 HE2 0.04 0.02 -0.25 -0.04 7.38 7.14 2q5bB1 PHE 16 HZ 0.04 0.18 -0.16 -0.04 7.32 7.34 2q5bB1 GLU 17 H 0.19 0.54 0.06 -0.55 8.60 8.85 2q5bB1 GLU 17 HA 0.08 0.00 0.82 -0.75 4.29 4.43 2q5bB1 GLU 17 HB2 0.03 -0.02 -0.31 -0.04 2.09 1.75 2q5bB1 GLU 17 HB3 0.04 0.01 0.07 -0.04 1.99 2.08 2q5bB1 GLU 17 HG2 0.03 0.07 -0.16 -0.04 2.34 2.24 2q5bB1 GLU 17 HG3 0.03 -0.01 0.01 -0.04 2.34 2.32 2q5bB1 PRO 18 HA 0.05 0.00 0.43 -0.51 4.44 4.40 2q5bB1 PRO 18 HB2 0.01 0.14 -0.01 -0.04 2.28 2.38 2q5bB1 PRO 18 HB3 0.02 -0.00 0.14 -0.04 2.02 2.14 2q5bB1 PRO 18 HG2 -0.00 0.02 -0.04 -0.04 2.03 1.97 2q5bB1 PRO 18 HG3 0.02 0.03 0.11 -0.04 2.03 2.15 2q5bB1 PRO 18 HD2 0.01 0.20 0.41 -0.04 3.68 4.26 2q5bB1 PRO 18 HD3 0.02 0.09 0.35 -0.04 3.65 4.08 2q5bB1 ALA 19 H 0.05 0.08 0.20 -0.55 8.40 8.18 2q5bB1 ALA 19 HA 0.14 0.08 0.45 -0.75 4.34 4.26 2q5bB1 ALA 19 HB3 0.05 0.04 0.23 -0.04 1.41 1.69 2q5bB1 ASN 20 H 0.02 0.05 -0.03 -0.55 8.53 8.02 2q5bB1 ASN 20 HA 0.01 0.34 1.02 -0.75 4.76 5.38 2q5bB1 ASN 20 HB2 -0.01 -0.05 0.10 -0.04 2.88 2.88 2q5bB1 ASN 20 HB3 -0.02 0.02 -0.04 -0.04 2.79 2.71 2q5bB1 ASN 20 HD21 -0.00 0.04 -0.05 -0.04 7.03 6.97 2q5bB1 ASN 20 HD22 -0.00 -0.03 0.01 -0.04 7.74 7.68 2q5bB1 VAL 21 H -0.04 0.66 0.31 -0.55 8.24 8.61 2q5bB1 VAL 21 HA -0.16 0.12 0.88 -0.75 4.13 4.22 2q5bB1 VAL 21 HB -0.18 -0.02 0.05 -0.04 2.12 1.93 2q5bB1 VAL 21 HG13 -0.52 -0.01 -0.21 -0.04 0.97 0.19 2q5bB1 VAL 21 HG23 -0.09 0.01 -0.28 -0.04 0.95 0.55 2q5bB1 THR 22 H -0.28 0.19 0.14 -0.55 8.28 7.78 2q5bB1 THR 22 HA -0.27 0.23 1.08 -0.75 4.39 4.68 2q5bB1 THR 22 HB -0.20 -0.02 0.11 -0.04 4.32 4.17 2q5bB1 THR 22 HG23 -0.22 0.01 -0.11 -0.04 1.22 0.86 2q5bB1 VAL 23 H -0.37 0.80 0.42 -0.55 8.24 8.55 2q5bB1 VAL 23 HA -0.55 0.11 0.72 -0.75 4.13 3.66 2q5bB1 VAL 23 HB -0.48 0.06 -0.07 -0.04 2.12 1.58 2q5bB1 VAL 23 HG13 -0.23 -0.02 -0.20 -0.04 0.97 0.47 2q5bB1 VAL 23 HG23 -0.59 -0.01 -0.30 -0.04 0.95 0.00 2q5bB1 HIS 24 H -0.02 0.18 0.17 -0.55 8.41 8.19 2q5bB1 HIS 24 HA -0.03 0.13 0.95 -0.75 4.63 4.93 2q5bB1 HIS 24 HB2 0.04 0.02 0.07 -0.04 3.26 3.34 2q5bB1 HIS 24 HB3 0.01 0.07 0.10 -0.04 3.20 3.35 2q5bB1 HIS 24 HD2 -0.01 -0.01 -0.01 -0.04 6.97 6.90 2q5bB1 HIS 24 HE1 0.05 0.01 -0.04 -0.04 7.75 7.72 2q5bB1 PRO 25 HA 0.06 0.25 0.53 -0.51 4.44 4.76 2q5bB1 PRO 25 HB2 0.06 -0.06 0.05 -0.04 2.28 2.29 2q5bB1 PRO 25 HB3 0.07 0.06 0.05 -0.04 2.02 2.16 2q5bB1 PRO 25 HG2 0.06 -0.04 0.10 -0.04 2.03 2.11 2q5bB1 PRO 25 HG3 0.07 0.13 0.09 -0.04 2.03 2.28 2q5bB1 PRO 25 HD2 0.12 0.01 0.21 -0.04 3.68 3.98 2q5bB1 PRO 25 HD3 0.08 0.25 0.25 -0.04 3.65 4.18 2q5bB1 GLY 26 H 0.03 0.76 0.19 -0.55 8.43 8.86 2q5bB1 GLY 26 HA2 0.00 -0.13 0.22 -0.51 4.01 3.60 2q5bB1 GLY 26 HA3 0.03 0.09 0.61 -0.51 4.01 4.22 2q5bB1 ASP 27 H 0.07 0.54 -0.19 -0.55 8.40 8.27 2q5bB1 ASP 27 HA 0.06 0.16 0.65 -0.75 4.63 4.75 2q5bB1 ASP 27 HB2 0.10 -0.00 0.12 -0.04 2.71 2.89 2q5bB1 ASP 27 HB3 0.29 0.08 0.09 -0.04 2.70 3.13 2q5bB1 THR 28 H 0.07 0.72 0.44 -0.55 8.28 8.96 2q5bB1 THR 28 HA -0.01 0.21 1.10 -0.75 4.39 4.94 2q5bB1 THR 28 HB -0.04 -0.05 0.09 -0.04 4.32 4.29 2q5bB1 THR 28 HG23 -0.08 -0.02 -0.31 -0.04 1.22 0.77 2q5bB1 VAL 29 H -0.01 0.63 0.35 -0.55 8.24 8.66 2q5bB1 VAL 29 HA -0.16 0.27 0.97 -0.75 4.13 4.45 2q5bB1 VAL 29 HB -0.26 -0.04 0.13 -0.04 2.12 1.90 2q5bB1 VAL 29 HG13 -1.29 0.00 -0.20 -0.04 0.97 -0.56 2q5bB1 VAL 29 HG23 -0.13 -0.00 -0.12 -0.04 0.95 0.66 2q5bB1 LYS 30 H -0.28 0.77 0.25 -0.55 8.42 8.61 2q5bB1 LYS 30 HA -0.05 0.20 0.98 -0.75 4.32 4.69 2q5bB1 LYS 30 HB2 -0.07 -0.04 -0.15 -0.04 1.87 1.57 2q5bB1 LYS 30 HB3 -0.09 -0.00 0.00 -0.04 1.79 1.66 2q5bB1 LYS 30 HG2 0.01 0.02 -0.43 -0.04 1.46 1.02 2q5bB1 LYS 30 HG3 0.02 -0.01 -0.18 -0.04 1.46 1.26 2q5bB1 LYS 30 HD2 -0.02 -0.02 -0.13 -0.04 1.69 1.47 2q5bB1 LYS 30 HD3 -0.03 -0.03 -0.14 -0.04 1.68 1.44 2q5bB1 LYS 30 HE2 0.02 0.03 -0.17 -0.04 2.99 2.83 2q5bB1 LYS 30 HE3 0.02 -0.01 -0.12 -0.04 2.99 2.84 2q5bB1 TRP 31 H 0.43 0.71 0.32 -0.55 7.97 8.89 2q5bB1 TRP 31 HA 0.07 0.27 0.94 -0.75 4.62 5.14 2q5bB1 TRP 31 HB2 0.10 -0.01 0.15 -0.04 3.23 3.44 2q5bB1 TRP 31 HB3 0.11 -0.00 -0.09 -0.04 3.23 3.21 2q5bB1 TRP 31 HD1 0.23 0.02 -0.21 -0.04 7.22 7.21 2q5bB1 TRP 31 HE1 -0.41 -0.01 -0.19 -0.04 10.20 9.54 2q5bB1 TRP 31 HE3 -0.05 0.26 -0.03 -0.04 7.59 7.73 2q5bB1 TRP 31 HZ2 -0.74 -0.01 -0.18 -0.04 7.44 6.47 2q5bB1 TRP 31 HZ3 -0.13 -0.03 -0.10 -0.04 7.13 6.83 2q5bB1 TRP 31 HH2 0.17 -0.01 -0.12 -0.04 7.19 7.19 2q5bB1 VAL 32 H 0.18 0.65 0.31 -0.55 8.24 8.83 2q5bB1 VAL 32 HA 0.13 0.31 0.98 -0.75 4.13 4.80 2q5bB1 VAL 32 HB 0.07 0.00 0.01 -0.04 2.12 2.16 2q5bB1 VAL 32 HG13 0.06 0.03 -0.18 -0.04 0.97 0.85 2q5bB1 VAL 32 HG23 0.05 0.00 -0.27 -0.04 0.95 0.69 2q5bB1 ASN 33 H 0.11 0.73 0.18 -0.55 8.53 9.00 2q5bB1 ASN 33 HA 0.14 0.02 0.53 -0.75 4.76 4.69 2q5bB1 ASN 33 HB2 0.09 0.05 0.04 -0.04 2.88 3.02 2q5bB1 ASN 33 HB3 0.09 -0.05 0.12 -0.04 2.79 2.91 2q5bB1 ASN 33 HD21 0.02 0.16 -0.60 -0.04 7.03 6.57 2q5bB1 ASN 33 HD22 0.07 0.06 -0.63 -0.04 7.74 7.20 2q5bB1 ASN 34 H 0.09 0.51 0.31 -0.55 8.53 8.90 2q5bB1 ASN 34 HA 0.06 0.09 0.92 -0.75 4.76 5.08 2q5bB1 ASN 34 HB2 0.05 -0.08 -0.06 -0.04 2.88 2.75 2q5bB1 ASN 34 HB3 0.03 0.28 0.03 -0.04 2.79 3.09 2q5bB1 ASN 34 HD21 0.02 -0.17 -0.19 -0.04 7.03 6.64 2q5bB1 ASN 34 HD22 0.01 0.39 -0.11 -0.04 7.74 7.99 2q5bB1 LYS 35 H 0.06 0.39 0.25 -0.55 8.42 8.58 2q5bB1 LYS 35 HA 0.05 0.17 0.98 -0.75 4.32 4.76 2q5bB1 LYS 35 HB2 0.02 0.00 -0.14 -0.04 1.87 1.71 2q5bB1 LYS 35 HB3 0.02 -0.03 -0.02 -0.04 1.79 1.72 2q5bB1 LYS 35 HG2 0.02 -0.09 -0.40 -0.04 1.46 0.96 2q5bB1 LYS 35 HG3 0.01 0.06 -0.10 -0.04 1.46 1.39 2q5bB1 LYS 35 HD2 0.02 -0.04 0.01 -0.04 1.69 1.65 2q5bB1 LYS 35 HD3 0.03 0.14 -0.00 -0.04 1.68 1.81 2q5bB1 LYS 35 HE2 0.02 -0.05 -0.07 -0.04 2.99 2.85 2q5bB1 LYS 35 HE3 0.01 0.06 0.01 -0.04 2.99 3.03 2q5bB1 LEU 36 H 0.03 0.09 0.12 -0.55 8.37 8.07 2q5bB1 LEU 36 HA -0.00 0.03 0.33 -0.75 4.35 3.96 2q5bB1 LEU 36 HB2 -0.02 0.08 -0.10 -0.04 1.64 1.56 2q5bB1 LEU 36 HB3 -0.05 0.00 0.14 -0.04 1.64 1.69 2q5bB1 LEU 36 HG -0.01 -0.09 -0.09 -0.04 1.64 1.41 2q5bB1 LEU 36 HD13 -0.05 0.01 0.01 -0.04 0.93 0.86 2q5bB1 LEU 36 HD23 -0.00 -0.01 0.05 -0.04 0.89 0.89 2q5bB1 PRO 37 HA -0.67 0.04 0.29 -0.51 4.44 3.59 2q5bB1 PRO 37 HB2 -0.12 0.00 0.04 -0.04 2.28 2.16 2q5bB1 PRO 37 HB3 -0.05 -0.02 -0.12 -0.04 2.02 1.78 2q5bB1 PRO 37 HG2 0.04 -0.00 -0.02 -0.04 2.03 2.01 2q5bB1 PRO 37 HG3 0.05 0.10 -0.10 -0.04 2.03 2.03 2q5bB1 PRO 37 HD2 0.02 -0.05 0.08 -0.04 3.68 3.69 2q5bB1 PRO 37 HD3 0.05 0.10 -0.45 -0.04 3.65 3.32 2q5bB1 PRO 38 HA -0.49 0.30 0.44 -0.51 4.44 4.17 2q5bB1 PRO 38 HB2 -0.72 -0.05 -0.14 -0.04 2.28 1.33 2q5bB1 PRO 38 HB3 -2.17 -0.03 -0.14 -0.04 2.02 -0.36 2q5bB1 PRO 38 HG2 -0.37 -0.02 0.02 -0.04 2.03 1.62 2q5bB1 PRO 38 HG3 -0.46 -0.01 0.02 -0.04 2.03 1.53 2q5bB1 PRO 38 HD2 -0.14 0.11 0.18 -0.04 3.68 3.79 2q5bB1 PRO 38 HD3 -0.09 0.07 0.24 -0.04 3.65 3.83 2q5bB1 HIS 39 H -0.21 0.44 0.30 -0.55 8.41 8.39 2q5bB1 HIS 39 HA -0.08 0.11 0.76 -0.75 4.63 4.66 2q5bB1 HIS 39 HB2 -0.03 -0.02 -0.03 -0.04 3.26 3.14 2q5bB1 HIS 39 HB3 -0.02 0.03 0.05 -0.04 3.20 3.22 2q5bB1 HIS 39 HD2 -0.02 -0.08 -0.20 -0.04 6.97 6.63 2q5bB1 HIS 39 HE1 -0.22 -0.04 -0.12 -0.04 7.75 7.33 2q5bB1 ASN 40 H 0.06 0.08 0.21 -0.55 8.53 8.34 2q5bB1 ASN 40 HA -0.04 0.23 0.38 -0.75 4.76 4.58 2q5bB1 ASN 40 HB2 -0.01 0.38 0.17 -0.04 2.88 3.38 2q5bB1 ASN 40 HB3 -0.03 0.01 -0.18 -0.04 2.79 2.55 2q5bB1 ASN 40 HD21 -0.04 -0.13 0.00 -0.04 7.03 6.82 2q5bB1 ASN 40 HD22 -0.04 0.60 0.05 -0.04 7.74 8.31 2q5bB1 ILE 41 H -0.12 0.64 0.09 -0.55 8.25 8.31 2q5bB1 ILE 41 HA -0.20 0.20 0.82 -0.75 4.18 4.24 2q5bB1 ILE 41 HB -0.42 -0.06 0.15 -0.04 1.89 1.51 2q5bB1 ILE 41 HG12 -0.58 0.04 -0.23 -0.04 1.49 0.67 2q5bB1 ILE 41 HG13 -0.22 -0.11 -0.67 -0.04 1.21 0.17 2q5bB1 ILE 41 HG23 -1.21 -0.00 -0.21 -0.04 0.93 -0.53 2q5bB1 ILE 41 HD13 -0.69 0.01 -0.12 -0.04 0.88 0.04 2q5bB1 LEU 42 H -0.42 0.75 0.24 -0.55 8.37 8.39 2q5bB1 LEU 42 HA -0.20 0.15 0.93 -0.75 4.35 4.47 2q5bB1 LEU 42 HB2 -1.37 -0.00 0.05 -0.04 1.64 0.28 2q5bB1 LEU 42 HB3 -0.42 0.03 -0.11 -0.04 1.64 1.10 2q5bB1 LEU 42 HG -0.25 -0.07 -0.24 -0.04 1.64 1.04 2q5bB1 LEU 42 HD13 -0.06 -0.00 -0.07 -0.04 0.93 0.75 2q5bB1 LEU 42 HD23 -0.10 0.03 -0.12 -0.04 0.89 0.67 2q5bB1 PHE 43 H 0.17 0.22 0.06 -0.55 8.34 8.25 2q5bB1 PHE 43 HA 0.12 0.19 0.81 -0.75 4.62 4.99 2q5bB1 PHE 43 HB2 0.07 0.03 0.10 -0.04 3.15 3.30 2q5bB1 PHE 43 HB3 0.16 0.05 -0.13 -0.04 3.06 3.10 2q5bB1 PHE 43 HD2 0.14 0.02 -0.32 -0.04 7.28 7.09 2q5bB1 PHE 43 HE2 0.03 0.10 -0.22 -0.04 7.38 7.24 2q5bB1 PHE 43 HZ -0.05 0.00 -0.17 -0.04 7.32 7.06 2q5bB1 ASP 44 H 0.22 0.52 0.25 -0.55 8.40 8.85 2q5bB1 ASP 44 HA 0.28 0.00 0.41 -0.75 4.63 4.56 2q5bB1 ASP 44 HB2 0.28 0.07 0.03 -0.04 2.71 3.05 2q5bB1 ASP 44 HB3 0.17 0.05 0.14 -0.04 2.70 3.02 2q5bB1 ASP 45 H 0.13 0.17 0.17 -0.55 8.40 8.33 2q5bB1 ASP 45 HA 0.10 0.13 0.12 -0.75 4.63 4.23 2q5bB1 ASP 45 HB2 0.05 -0.03 -0.09 -0.04 2.71 2.60 2q5bB1 ASP 45 HB3 0.08 0.09 0.09 -0.04 2.70 2.92 2q5bB1 LYS 46 H 0.07 0.03 -0.44 -0.55 8.42 7.53 2q5bB1 LYS 46 HA 0.03 0.24 0.89 -0.75 4.32 4.72 2q5bB1 LYS 46 HB2 0.03 -0.04 0.02 -0.04 1.87 1.85 2q5bB1 LYS 46 HB3 0.02 0.02 0.15 -0.04 1.79 1.94 2q5bB1 LYS 46 HG2 0.02 0.17 -0.07 -0.04 1.46 1.55 2q5bB1 LYS 46 HG3 0.03 -0.06 -0.09 -0.04 1.46 1.30 2q5bB1 LYS 46 HD2 0.01 -0.02 0.01 -0.04 1.69 1.65 2q5bB1 LYS 46 HD3 0.01 0.01 0.06 -0.04 1.68 1.72 2q5bB1 LYS 46 HE2 0.01 0.07 0.06 -0.04 2.99 3.08 2q5bB1 LYS 46 HE3 0.01 -0.02 0.00 -0.04 2.99 2.95 2q5bB1 GLN 47 H 0.08 0.58 -0.22 -0.55 8.47 8.37 2q5bB1 GLN 47 HA 0.03 0.19 0.80 -0.75 4.36 4.62 2q5bB1 GLN 47 HB2 0.11 0.04 0.18 -0.04 2.15 2.44 2q5bB1 GLN 47 HB3 0.06 -0.02 0.19 -0.04 2.02 2.21 2q5bB1 GLN 47 HG2 0.03 0.14 -0.23 -0.04 2.40 2.30 2q5bB1 GLN 47 HG3 0.06 -0.14 -0.24 -0.04 2.39 2.03 2q5bB1 GLN 47 HE21 0.01 0.02 -0.05 -0.04 6.97 6.92 2q5bB1 GLN 47 HE22 0.03 -0.06 -0.07 -0.04 7.69 7.56 2q5bB1 VAL 48 H 0.02 0.08 -0.16 -0.55 8.24 7.63 2q5bB1 VAL 48 HA -0.19 0.38 0.79 -0.75 4.13 4.35 2q5bB1 VAL 48 HB -0.21 0.08 0.04 -0.04 2.12 1.98 2q5bB1 VAL 48 HG13 0.24 0.02 -0.17 -0.04 0.97 1.02 2q5bB1 VAL 48 HG23 0.01 -0.05 -0.14 -0.04 0.95 0.73 2q5bB1 PRO 49 HA -0.10 -0.03 0.37 -0.51 4.44 4.17 2q5bB1 PRO 49 HB2 -0.10 -0.02 0.00 -0.04 2.28 2.12 2q5bB1 PRO 49 HB3 -0.08 0.11 0.06 -0.04 2.02 2.07 2q5bB1 PRO 49 HG2 -0.31 0.23 -0.34 -0.04 2.03 1.57 2q5bB1 PRO 49 HG3 -0.26 -0.10 -0.20 -0.04 2.03 1.43 2q5bB1 PRO 49 HD2 -0.91 0.05 0.04 -0.04 3.68 2.82 2q5bB1 PRO 49 HD3 -1.08 0.28 -0.04 -0.04 3.65 2.76 2q5bB1 GLY 50 H -0.04 0.14 0.19 -0.55 8.43 8.17 2q5bB1 GLY 50 HA2 -0.02 0.01 0.34 -0.51 4.01 3.84 2q5bB1 GLY 50 HA3 -0.02 0.07 0.46 -0.51 4.01 4.01 2q5bB1 ALA 51 H -0.03 0.51 -0.23 -0.55 8.40 8.11 2q5bB1 ALA 51 HA -0.00 0.03 0.22 -0.75 4.34 3.83 2q5bB1 ALA 51 HB3 0.00 0.01 0.14 -0.04 1.41 1.52 2q5bB1 SER 52 H -0.02 0.24 -0.33 -0.55 8.46 7.80 2q5bB1 SER 52 HA -0.00 0.11 0.55 -0.75 4.49 4.39 2q5bB1 SER 52 HB2 -0.02 0.12 0.02 -0.04 3.95 4.04 2q5bB1 SER 52 HB3 -0.02 0.12 0.12 -0.04 3.93 4.11 2q5bB1 LYS 53 H 0.01 0.27 0.26 -0.55 8.42 8.40 2q5bB1 LYS 53 HA 0.03 0.08 0.49 -0.75 4.32 4.16 2q5bB1 LYS 53 HB2 0.01 0.09 0.20 -0.04 1.87 2.13 2q5bB1 LYS 53 HB3 0.01 -0.01 0.07 -0.04 1.79 1.81 2q5bB1 LYS 53 HG2 0.02 -0.03 0.07 -0.04 1.46 1.49 2q5bB1 LYS 53 HG3 0.02 0.02 0.05 -0.04 1.46 1.52 2q5bB1 LYS 53 HD2 0.01 0.02 0.01 -0.04 1.69 1.69 2q5bB1 LYS 53 HD3 0.01 0.00 0.01 -0.04 1.68 1.66 2q5bB1 LYS 53 HE2 0.01 -0.03 -0.09 -0.04 2.99 2.84 2q5bB1 LYS 53 HE3 0.01 0.01 -0.02 -0.04 2.99 2.96 2q5bB1 GLU 54 H -0.00 0.11 -0.08 -0.55 8.60 8.09 2q5bB1 GLU 54 HA -0.01 0.09 0.37 -0.75 4.29 3.99 2q5bB1 GLU 54 HB2 -0.01 0.01 0.10 -0.04 2.09 2.14 2q5bB1 GLU 54 HB3 -0.02 -0.00 0.05 -0.04 1.99 1.97 2q5bB1 GLU 54 HG2 -0.04 0.03 -0.18 -0.04 2.34 2.11 2q5bB1 GLU 54 HG3 -0.02 0.00 0.04 -0.04 2.34 2.32 2q5bB1 LEU 55 H -0.02 0.07 -0.28 -0.55 8.37 7.59 2q5bB1 LEU 55 HA -0.08 0.08 0.44 -0.75 4.35 4.04 2q5bB1 LEU 55 HB2 -0.04 -0.02 0.08 -0.04 1.64 1.62 2q5bB1 LEU 55 HB3 -0.01 0.11 0.10 -0.04 1.64 1.80 2q5bB1 LEU 55 HG 0.08 -0.01 -0.24 -0.04 1.64 1.43 2q5bB1 LEU 55 HD13 -0.11 0.00 0.01 -0.04 0.93 0.80 2q5bB1 LEU 55 HD23 0.05 0.02 -0.02 -0.04 0.89 0.90 2q5bB1 ALA 56 H 0.02 0.47 -0.13 -0.55 8.40 8.22 2q5bB1 ALA 56 HA 0.07 0.01 0.33 -0.75 4.34 4.00 2q5bB1 ALA 56 HB3 0.11 0.05 0.03 -0.04 1.41 1.57 2q5bB1 ASP 57 H 0.02 0.49 -0.23 -0.55 8.40 8.14 2q5bB1 ASP 57 HA 0.02 -0.02 0.37 -0.75 4.63 4.25 2q5bB1 ASP 57 HB2 -0.01 0.08 0.18 -0.04 2.71 2.93 2q5bB1 ASP 57 HB3 -0.01 -0.02 -0.02 -0.04 2.70 2.61 2q5bB1 LYS 58 H -0.02 0.43 -0.10 -0.55 8.42 8.17 2q5bB1 LYS 58 HA -0.01 0.00 0.43 -0.75 4.32 3.99 2q5bB1 LYS 58 HB2 -0.07 0.11 0.18 -0.04 1.87 2.04 2q5bB1 LYS 58 HB3 -0.05 -0.04 0.01 -0.04 1.79 1.67 2q5bB1 LYS 58 HG2 -0.03 -0.04 0.06 -0.04 1.46 1.40 2q5bB1 LYS 58 HG3 -0.04 0.02 0.09 -0.04 1.46 1.49 2q5bB1 LYS 58 HD2 -0.10 0.00 -0.02 -0.04 1.69 1.53 2q5bB1 LYS 58 HD3 -0.09 -0.02 0.00 -0.04 1.68 1.53 2q5bB1 LYS 58 HE2 -0.04 -0.02 0.00 -0.04 2.99 2.90 2q5bB1 LYS 58 HE3 -0.04 -0.02 -0.00 -0.04 2.99 2.88 2q5bB1 LEU 59 H -0.02 0.35 -0.26 -0.55 8.37 7.88 2q5bB1 LEU 59 HA 0.05 0.07 0.46 -0.75 4.35 4.17 2q5bB1 LEU 59 HB2 -0.34 0.03 0.04 -0.04 1.64 1.32 2q5bB1 LEU 59 HB3 -0.55 -0.08 -0.03 -0.04 1.64 0.94 2q5bB1 LEU 59 HG -0.11 0.18 0.00 -0.04 1.64 1.67 2q5bB1 LEU 59 HD13 -0.17 -0.03 -0.10 -0.04 0.93 0.59 2q5bB1 LEU 59 HD23 0.12 -0.02 -0.10 -0.04 0.89 0.85 2q5bB1 SER 60 H 0.09 0.41 -0.08 -0.55 8.46 8.33 2q5bB1 SER 60 HA 0.20 0.03 0.41 -0.75 4.49 4.38 2q5bB1 SER 60 HB2 0.02 0.05 0.17 -0.04 3.95 4.14 2q5bB1 SER 60 HB3 -0.02 -0.04 0.10 -0.04 3.93 3.93 2q5bB1 HIS 61 H -0.13 0.41 0.27 -0.55 8.41 8.41 2q5bB1 HIS 61 HA -0.31 0.13 0.85 -0.75 4.63 4.54 2q5bB1 HIS 61 HB2 -1.36 0.09 0.09 -0.04 3.26 2.04 2q5bB1 HIS 61 HB3 -0.52 -0.09 0.26 -0.04 3.20 2.81 2q5bB1 HIS 61 HD2 -0.66 0.02 0.03 -0.04 6.97 6.31 2q5bB1 HIS 61 HE1 -0.07 0.00 -0.26 -0.04 7.75 7.38 2q5bB1 SER 62 H -0.17 0.27 -0.11 -0.55 8.46 7.90 2q5bB1 SER 62 HA -0.07 0.01 0.35 -0.75 4.49 4.02 2q5bB1 SER 62 HB2 -0.05 -0.03 0.02 -0.04 3.95 3.85 2q5bB1 SER 62 HB3 -0.06 0.02 0.02 -0.04 3.93 3.87 2q5bB1 GLN 63 H -0.28 0.03 -0.18 -0.55 8.47 7.50 2q5bB1 GLN 63 HA -0.02 0.02 0.47 -0.75 4.36 4.07 2q5bB1 GLN 63 HB2 -0.24 0.01 0.01 -0.04 2.15 1.88 2q5bB1 GLN 63 HB3 0.01 0.06 0.01 -0.04 2.02 2.05 2q5bB1 GLN 63 HG2 -0.06 0.00 0.01 -0.04 2.40 2.31 2q5bB1 GLN 63 HG3 -0.17 -0.06 0.03 -0.04 2.39 2.15 2q5bB1 GLN 63 HE21 -0.07 0.01 0.01 -0.04 6.97 6.87 2q5bB1 GLN 63 HE22 -0.12 -0.01 0.01 -0.04 7.69 7.54 2q5bB1 LEU 64 H 0.05 0.05 0.15 -0.55 8.37 8.07 2q5bB1 LEU 64 HA -0.06 0.18 0.37 -0.75 4.35 4.08 2q5bB1 LEU 64 HB2 0.11 -0.05 0.07 -0.04 1.64 1.73 2q5bB1 LEU 64 HB3 -0.45 0.01 -0.11 -0.04 1.64 1.06 2q5bB1 LEU 64 HG -0.01 -0.01 0.03 -0.04 1.64 1.62 2q5bB1 LEU 64 HD13 0.02 0.00 -0.03 -0.04 0.93 0.88 2q5bB1 LEU 64 HD23 -0.13 0.01 -0.17 -0.04 0.89 0.56 2q5bB1 MET 65 H -0.14 0.67 0.32 -0.55 8.47 8.78 2q5bB1 MET 65 HA 0.06 0.07 0.82 -0.75 4.52 4.72 2q5bB1 MET 65 HB2 -0.05 0.05 0.16 -0.04 2.15 2.27 2q5bB1 MET 65 HB3 -0.01 -0.03 -0.03 -0.04 2.03 1.92 2q5bB1 MET 65 HG2 -0.12 -0.03 -0.10 -0.04 2.63 2.33 2q5bB1 MET 65 HG3 -0.13 0.14 -0.17 -0.04 2.56 2.36 2q5bB1 MET 65 HE3 -0.03 -0.01 -0.27 -0.04 2.10 1.75 2q5bB1 PHE 66 H 0.24 0.14 0.14 -0.55 8.34 8.30 2q5bB1 PHE 66 HA -0.01 0.16 0.77 -0.75 4.62 4.78 2q5bB1 PHE 66 HB2 0.01 -0.01 0.04 -0.04 3.15 3.15 2q5bB1 PHE 66 HB3 0.00 0.03 -0.05 -0.04 3.06 3.00 2q5bB1 PHE 66 HD2 -0.01 0.07 -0.12 -0.04 7.28 7.18 2q5bB1 PHE 66 HE2 -0.02 0.01 -0.05 -0.04 7.38 7.28 2q5bB1 PHE 66 HZ -0.02 -0.01 -0.04 -0.04 7.32 7.21 2q5bB1 SER 67 H 0.13 0.00 0.02 -0.55 8.46 8.07 2q5bB1 SER 67 HA 0.10 0.20 0.53 -0.75 4.49 4.56 2q5bB1 SER 67 HB2 0.09 -0.04 0.05 -0.04 3.95 4.01 2q5bB1 SER 67 HB3 0.08 -0.08 0.14 -0.04 3.93 4.03 2q5bB1 PRO 68 HA 0.07 0.17 0.41 -0.51 4.44 4.59 2q5bB1 PRO 68 HB2 0.05 -0.07 0.09 -0.04 2.28 2.30 2q5bB1 PRO 68 HB3 0.05 0.20 0.16 -0.04 2.02 2.39 2q5bB1 PRO 68 HG2 0.05 -0.03 0.11 -0.04 2.03 2.12 2q5bB1 PRO 68 HG3 0.06 0.09 0.03 -0.04 2.03 2.17 2q5bB1 PRO 68 HD2 0.06 0.01 0.23 -0.04 3.68 3.94 2q5bB1 PRO 68 HD3 0.08 0.32 0.33 -0.04 3.65 4.34 2q5bB1 GLY 69 H 0.07 0.72 0.36 -0.55 8.43 9.03 2q5bB1 GLY 69 HA2 0.05 -0.02 0.35 -0.51 4.01 3.87 2q5bB1 GLY 69 HA3 0.04 0.07 0.49 -0.51 4.01 4.11 2q5bB1 GLU 70 H 0.06 0.39 -0.33 -0.55 8.60 8.18 2q5bB1 GLU 70 HA 0.06 0.06 0.64 -0.75 4.29 4.30 2q5bB1 GLU 70 HB2 0.07 -0.02 0.13 -0.04 2.09 2.24 2q5bB1 GLU 70 HB3 0.07 0.01 0.10 -0.04 1.99 2.12 2q5bB1 GLU 70 HG2 0.07 0.30 0.07 -0.04 2.34 2.74 2q5bB1 GLU 70 HG3 0.06 -0.02 -0.32 -0.04 2.34 2.02 2q5bB1 SER 71 H 0.09 0.17 0.24 -0.55 8.46 8.40 2q5bB1 SER 71 HA 0.14 0.33 1.06 -0.75 4.49 5.26 2q5bB1 SER 71 HB2 0.10 0.02 -0.02 -0.04 3.95 4.02 2q5bB1 SER 71 HB3 0.08 0.04 -0.18 -0.04 3.93 3.82 2q5bB1 TYR 72 H 0.28 0.58 0.31 -0.55 8.29 8.91 2q5bB1 TYR 72 HA 0.09 0.10 0.76 -0.75 4.56 4.76 2q5bB1 TYR 72 HB2 -0.10 0.03 -0.04 -0.04 3.06 2.90 2q5bB1 TYR 72 HB3 0.03 -0.04 0.08 -0.04 2.98 3.01 2q5bB1 TYR 72 HD2 -0.06 -0.06 0.01 -0.04 7.15 7.00 2q5bB1 TYR 72 HE2 -0.01 0.03 -0.01 -0.04 6.85 6.81 2q5bB1 GLU 73 H -0.25 0.20 0.18 -0.55 8.60 8.18 2q5bB1 GLU 73 HA -0.04 0.35 1.23 -0.75 4.29 5.08 2q5bB1 GLU 73 HB2 -0.09 -0.04 0.01 -0.04 2.09 1.93 2q5bB1 GLU 73 HB3 -0.10 0.02 -0.10 -0.04 1.99 1.77 2q5bB1 GLU 73 HG2 -0.02 0.02 -0.15 -0.04 2.34 2.14 2q5bB1 GLU 73 HG3 0.00 -0.06 -0.26 -0.04 2.34 1.98 2q5bB1 ILE 74 H -0.07 0.65 0.34 -0.55 8.25 8.62 2q5bB1 ILE 74 HA -0.29 0.15 0.80 -0.75 4.18 4.09 2q5bB1 ILE 74 HB -0.14 -0.04 0.11 -0.04 1.89 1.77 2q5bB1 ILE 74 HG12 -0.16 0.07 0.02 -0.04 1.49 1.38 2q5bB1 ILE 74 HG13 -0.24 -0.06 -0.37 -0.04 1.21 0.50 2q5bB1 ILE 74 HG23 -1.09 -0.01 -0.24 -0.04 0.93 -0.46 2q5bB1 ILE 74 HD13 0.10 0.04 -0.06 -0.04 0.88 0.92 2q5bB1 THR 75 H -0.31 0.19 0.08 -0.55 8.28 7.69 2q5bB1 THR 75 HA -0.20 0.25 0.95 -0.75 4.39 4.63 2q5bB1 THR 75 HB -0.17 -0.06 0.12 -0.04 4.32 4.17 2q5bB1 THR 75 HG23 -0.10 0.01 -0.26 -0.04 1.22 0.84 2q5bB1 PHE 76 H -0.08 0.78 0.12 -0.55 8.34 8.61 2q5bB1 PHE 76 HA -1.36 0.09 0.52 -0.75 4.62 3.12 2q5bB1 PHE 76 HB2 -0.25 0.07 0.11 -0.04 3.15 3.05 2q5bB1 PHE 76 HB3 -0.26 0.05 0.06 -0.04 3.06 2.87 2q5bB1 PHE 76 HD2 -0.32 0.08 -0.10 -0.04 7.28 6.90 2q5bB1 PHE 76 HE2 -0.70 -0.01 -0.08 -0.04 7.38 6.54 2q5bB1 PHE 76 HZ -0.15 -0.01 -0.10 -0.04 7.32 7.02 2q5bB1 SER 77 H -0.52 0.47 -0.05 -0.55 8.46 7.81 2q5bB1 SER 77 HA 0.01 0.06 0.44 -0.75 4.49 4.25 2q5bB1 SER 77 HB2 0.07 -0.05 0.15 -0.04 3.95 4.08 2q5bB1 SER 77 HB3 -0.00 0.11 0.07 -0.04 3.93 4.07 2q5bB1 SER 78 H 0.09 0.13 0.14 -0.55 8.46 8.27 2q5bB1 SER 78 HA 0.12 0.20 0.32 -0.75 4.49 4.38 2q5bB1 SER 78 HB2 0.06 0.04 0.09 -0.04 3.95 4.10 2q5bB1 SER 78 HB3 0.06 0.02 0.10 -0.04 3.93 4.07 2q5bB1 ASP 79 H 0.20 -0.03 -0.40 -0.55 8.40 7.62 2q5bB1 ASP 79 HA 0.06 0.10 0.55 -0.75 4.63 4.58 2q5bB1 ASP 79 HB2 0.11 -0.03 -0.01 -0.04 2.71 2.73 2q5bB1 ASP 79 HB3 -0.08 0.02 0.01 -0.04 2.70 2.61 2q5bB1 PHE 80 H 0.51 0.47 -0.35 -0.55 8.34 8.41 2q5bB1 PHE 80 HA 0.11 0.10 0.69 -0.75 4.62 4.76 2q5bB1 PHE 80 HB2 0.17 0.11 -0.02 -0.04 3.15 3.36 2q5bB1 PHE 80 HB3 0.27 0.07 -0.07 -0.04 3.06 3.29 2q5bB1 PHE 80 HD2 -0.08 -0.04 -0.08 -0.04 7.28 7.04 2q5bB1 PHE 80 HE2 -0.24 -0.04 -0.02 -0.04 7.38 7.03 2q5bB1 PHE 80 HZ -0.19 -0.02 0.01 -0.04 7.32 7.07 2q5bB1 PRO 81 HA 0.12 0.02 0.43 -0.51 4.44 4.50 2q5bB1 PRO 81 HB2 0.05 0.13 -0.05 -0.04 2.28 2.37 2q5bB1 PRO 81 HB3 0.05 -0.03 0.06 -0.04 2.02 2.06 2q5bB1 PRO 81 HG2 0.09 0.02 0.01 -0.04 2.03 2.11 2q5bB1 PRO 81 HG3 0.02 0.01 0.02 -0.04 2.03 2.05 2q5bB1 PRO 81 HD2 0.20 0.03 0.20 -0.04 3.68 4.06 2q5bB1 PRO 81 HD3 0.05 0.19 0.17 -0.04 3.65 4.02 2q5bB1 ALA 82 H 0.09 0.01 0.14 -0.55 8.40 8.10 2q5bB1 ALA 82 HA 0.13 0.12 0.53 -0.75 4.34 4.37 2q5bB1 ALA 82 HB3 0.06 0.02 -0.03 -0.04 1.41 1.41 2q5bB1 GLY 83 H 0.07 0.52 0.33 -0.55 8.43 8.81 2q5bB1 GLY 83 HA2 0.01 -0.02 0.29 -0.51 4.01 3.79 2q5bB1 GLY 83 HA3 -0.01 0.13 0.85 -0.51 4.01 4.46 2q5bB1 THR 84 H -0.03 0.11 0.14 -0.55 8.28 7.95 2q5bB1 THR 84 HA 0.12 0.31 1.04 -0.75 4.39 5.10 2q5bB1 THR 84 HB 0.07 0.02 -0.06 -0.04 4.32 4.30 2q5bB1 THR 84 HG23 0.02 -0.02 -0.08 -0.04 1.22 1.09 2q5bB1 TYR 85 H 0.34 0.69 0.35 -0.55 8.29 9.12 2q5bB1 TYR 85 HA 0.22 0.24 1.06 -0.75 4.56 5.33 2q5bB1 TYR 85 HB2 0.31 -0.05 0.25 -0.04 3.06 3.52 2q5bB1 TYR 85 HB3 0.53 -0.02 -0.01 -0.04 2.98 3.43 2q5bB1 TYR 85 HD2 -0.01 0.04 -0.10 -0.04 7.15 7.04 2q5bB1 TYR 85 HE2 0.10 0.04 -0.13 -0.04 6.85 6.82 2q5bB1 THR 86 H 0.24 0.70 0.29 -0.55 8.28 8.95 2q5bB1 THR 86 HA 0.14 0.23 1.03 -0.75 4.39 5.05 2q5bB1 THR 86 HB 0.11 -0.06 0.20 -0.04 4.32 4.54 2q5bB1 THR 86 HG23 0.03 0.01 -0.01 -0.04 1.22 1.21 2q5bB1 TYR 87 H -0.26 0.70 0.41 -0.55 8.29 8.59 2q5bB1 TYR 87 HA -0.20 0.11 1.04 -0.75 4.56 4.76 2q5bB1 TYR 87 HB2 -0.98 -0.03 -0.21 -0.04 3.06 1.79 2q5bB1 TYR 87 HB3 -1.53 -0.01 -0.33 -0.04 2.98 1.07 2q5bB1 TYR 87 HD2 -0.39 0.06 -0.26 -0.04 7.15 6.51 2q5bB1 TYR 87 HE2 -1.24 0.01 -0.28 -0.04 6.85 5.31 2q5bB1 TYR 88 H -0.35 0.59 0.37 -0.55 8.29 8.35 2q5bB1 TYR 88 HA 0.08 0.20 0.95 -0.75 4.56 5.03 2q5bB1 TYR 88 HB2 0.05 0.10 0.07 -0.04 3.06 3.23 2q5bB1 TYR 88 HB3 -0.01 0.02 -0.13 -0.04 2.98 2.81 2q5bB1 TYR 88 HD2 0.01 0.02 -0.40 -0.04 7.15 6.74 2q5bB1 TYR 88 HE2 0.02 -0.06 -0.16 -0.04 6.85 6.61 2q5bB1 CYS 89 H 0.36 0.69 0.25 -0.55 8.50 9.25 2q5bB1 CYS 89 HA 0.12 0.20 0.79 -0.75 4.58 4.94 2q5bB1 CYS 89 HB2 0.15 0.13 0.10 -0.04 2.97 3.31 2q5bB1 CYS 89 HB3 0.14 0.04 0.13 -0.04 2.97 3.24 2q5bB1 ALA 90 H 0.03 0.16 0.02 -0.55 8.40 8.07 2q5bB1 ALA 90 HA 0.26 0.06 0.37 -0.75 4.34 4.27 2q5bB1 ALA 90 HB3 0.06 0.03 0.03 -0.04 1.41 1.49 2q5bB1 PRO 91 HA -0.12 0.08 0.45 -0.51 4.44 4.34 2q5bB1 PRO 91 HB2 -0.84 0.14 -0.05 -0.04 2.28 1.49 2q5bB1 PRO 91 HB3 -0.27 0.02 0.07 -0.04 2.02 1.81 2q5bB1 PRO 91 HG2 -0.37 0.14 0.00 -0.04 2.03 1.76 2q5bB1 PRO 91 HG3 -0.25 0.05 -0.08 -0.04 2.03 1.71 2q5bB1 PRO 91 HD2 -0.06 -0.10 0.03 -0.04 3.68 3.50 2q5bB1 PRO 91 HD3 -0.08 0.14 0.05 -0.04 3.65 3.71 2q5bB1 HIS 92 H -0.03 0.15 -0.58 -0.55 8.41 7.41 2q5bB1 HIS 92 HA 0.01 0.21 0.87 -0.75 4.63 4.97 2q5bB1 HIS 92 HB2 0.02 0.01 0.03 -0.04 3.26 3.28 2q5bB1 HIS 92 HB3 0.00 -0.03 0.16 -0.04 3.20 3.29 2q5bB1 HIS 92 HD2 -0.01 0.01 -0.09 -0.04 6.97 6.83 2q5bB1 HIS 92 HE1 -0.36 0.33 0.02 -0.04 7.75 7.69 2q5bB1 ARG 93 H 0.07 0.39 -0.16 -0.55 8.46 8.21 2q5bB1 ARG 93 HA 0.10 0.07 0.41 -0.75 4.34 4.16 2q5bB1 ARG 93 HB2 0.10 0.14 0.19 -0.04 1.90 2.29 2q5bB1 ARG 93 HB3 -0.01 -0.04 0.10 -0.04 1.80 1.81 2q5bB1 ARG 93 HG2 -0.13 -0.02 -0.09 -0.04 1.67 1.39 2q5bB1 ARG 93 HG3 -0.16 -0.01 -0.04 -0.04 1.67 1.42 2q5bB1 ARG 93 HD2 -0.36 -0.01 -0.06 -0.04 3.22 2.74 2q5bB1 ARG 93 HD3 -0.19 0.00 -0.05 -0.04 3.22 2.94 2q5bB1 GLY 94 H 0.02 0.18 -0.11 -0.55 8.43 7.98 2q5bB1 GLY 94 HA2 -0.00 0.08 0.38 -0.51 4.01 3.96 2q5bB1 GLY 94 HA3 0.01 0.04 0.28 -0.51 4.01 3.82 2q5bB1 ALA 95 H 0.06 0.20 -0.54 -0.55 8.40 7.57 2q5bB1 ALA 95 HA 0.01 0.12 0.72 -0.75 4.34 4.44 2q5bB1 ALA 95 HB3 0.03 0.01 0.13 -0.04 1.41 1.54 2q5bB1 GLY 96 H 0.03 0.32 -0.26 -0.55 8.43 7.97 2q5bB1 GLY 96 HA2 0.01 0.01 0.28 -0.51 4.01 3.80 2q5bB1 GLY 96 HA3 0.01 0.11 0.69 -0.51 4.01 4.30 2q5bB1 MET 97 H 0.05 0.37 0.07 -0.55 8.47 8.41 2q5bB1 MET 97 HA 0.00 0.07 0.66 -0.75 4.52 4.50 2q5bB1 MET 97 HB2 -0.04 0.19 -0.05 -0.04 2.15 2.21 2q5bB1 MET 97 HB3 0.08 -0.12 0.05 -0.04 2.03 2.00 2q5bB1 MET 97 HG2 -0.54 -0.09 -0.16 -0.04 2.63 1.81 2q5bB1 MET 97 HG3 -0.52 -0.11 -0.29 -0.04 2.56 1.60 2q5bB1 MET 97 HE3 -1.25 0.01 -0.27 -0.04 2.10 0.55 2q5bB1 VAL 98 H 0.12 0.48 0.40 -0.55 8.24 8.68 2q5bB1 VAL 98 HA 0.08 0.15 0.99 -0.75 4.13 4.60 2q5bB1 VAL 98 HB 0.02 0.04 0.06 -0.04 2.12 2.19 2q5bB1 VAL 98 HG13 -0.03 0.01 -0.02 -0.04 0.97 0.88 2q5bB1 VAL 98 HG23 0.05 -0.04 -0.26 -0.04 0.95 0.65 2q5bB1 GLY 99 H -0.68 0.69 0.41 -0.55 8.43 8.30 2q5bB1 GLY 99 HA2 -0.18 0.19 0.86 -0.51 4.01 4.37 2q5bB1 GLY 99 HA3 -0.81 -0.00 0.40 -0.51 4.01 3.10 2q5bB1 LYS 100 H -0.02 0.80 0.44 -0.55 8.42 9.09 2q5bB1 LYS 100 HA 0.15 0.26 0.93 -0.75 4.32 4.91 2q5bB1 LYS 100 HB2 0.00 -0.00 -0.18 -0.04 1.87 1.65 2q5bB1 LYS 100 HB3 0.02 -0.08 0.05 -0.04 1.79 1.74 2q5bB1 LYS 100 HG2 0.09 0.06 -0.25 -0.04 1.46 1.31 2q5bB1 LYS 100 HG3 0.08 -0.00 -0.15 -0.04 1.46 1.35 2q5bB1 LYS 100 HD2 0.02 -0.04 -0.17 -0.04 1.69 1.46 2q5bB1 LYS 100 HD3 0.03 -0.03 -0.13 -0.04 1.68 1.52 2q5bB1 LYS 100 HE2 0.02 0.02 -0.09 -0.04 2.99 2.90 2q5bB1 LYS 100 HE3 0.01 -0.01 -0.09 -0.04 2.99 2.86 2q5bB1 ILE 101 H 0.33 0.67 0.31 -0.55 8.25 9.01 2q5bB1 ILE 101 HA -0.03 0.26 1.02 -0.75 4.18 4.68 2q5bB1 ILE 101 HB 0.04 -0.03 0.14 -0.04 1.89 2.00 2q5bB1 ILE 101 HG12 0.51 -0.01 -0.12 -0.04 1.49 1.84 2q5bB1 ILE 101 HG13 0.32 -0.01 -0.08 -0.04 1.21 1.40 2q5bB1 ILE 101 HG23 -0.62 -0.00 -0.21 -0.04 0.93 0.05 2q5bB1 ILE 101 HD13 0.03 0.02 -0.16 -0.04 0.88 0.74 2q5bB1 THR 102 H -0.13 0.72 0.34 -0.55 8.28 8.66 2q5bB1 THR 102 HA 0.01 0.22 0.97 -0.75 4.39 4.84 2q5bB1 THR 102 HB -0.10 -0.06 0.14 -0.04 4.32 4.25 2q5bB1 THR 102 HG23 -0.04 -0.01 -0.21 -0.04 1.22 0.92 2q5bB1 VAL 103 H 0.01 0.74 0.25 -0.55 8.24 8.69 2q5bB1 VAL 103 HA -0.21 0.21 0.87 -0.75 4.13 4.24 2q5bB1 VAL 103 HB 0.09 -0.07 0.21 -0.04 2.12 2.32 2q5bB1 VAL 103 HG13 0.01 0.04 -0.21 -0.04 0.97 0.77 2q5bB1 VAL 103 HG23 -0.46 0.01 -0.14 -0.04 0.95 0.32 2q5bB1 GLU 104 H -0.12 0.61 0.30 -0.55 8.60 8.85 2q5bB1 GLU 104 HA -0.01 0.07 0.46 -0.75 4.29 4.06 2q5bB1 GLU 104 HB2 0.01 0.05 0.12 -0.04 2.09 2.23 2q5bB1 GLU 104 HB3 0.04 -0.07 0.06 -0.04 1.99 1.98 2q5bB1 GLU 104 HG2 -0.05 -0.01 -0.09 -0.04 2.34 2.15 2q5bB1 GLU 104 HG3 -0.15 0.07 -0.05 -0.04 2.34 2.16 2q5bB1 GLY 105 H 0.02 0.11 0.09 -0.55 8.43 8.10 2q5bB1 GLY 105 HA2 0.04 0.04 0.21 -0.51 4.01 3.79 2q5bB1 GLY 105 HA3 0.04 0.25 0.59 -0.51 4.01 4.38