============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. TRP 10 1.040 7.202 7.588 42.144 -99.200 -91.000 TRP6 10 1.020 7.815 7.684 39.866 -99.200 -91.000 TYR 19 0.840 8.884 6.119 30.679 -99.200 -91.000 TRP 31 1.040 2.920 16.382 38.234 -99.200 -91.000 TRP6 31 1.020 2.495 18.567 37.465 -99.200 -91.000 TRP 36 1.040 3.149 17.438 33.074 -99.200 -91.000 TRP6 36 1.020 3.402 15.089 33.093 -99.200 -91.000 TYR 37 0.840 11.383 16.556 35.458 -99.200 -91.000 PHE 41 1.000 13.864 5.062 28.278 -99.200 -91.000 TRP 53 1.040 9.827 -2.408 42.384 -99.200 -91.000 TRP6 53 1.020 10.458 -2.905 40.174 -99.200 -91.000 HIS 60 0.900 14.198 0.221 42.969 -99.200 -91.000 TYR 64 0.840 9.717 -4.625 30.803 -99.200 -91.000 TRP 74 1.040 16.320 0.532 27.702 -99.200 -91.000 TRP6 74 1.020 18.683 0.657 27.711 -99.200 -91.000 TRP 76 1.040 15.435 5.835 38.316 -99.200 -91.000 TRP6 76 1.020 16.911 7.503 37.505 -99.200 -91.000 TRP 81 1.040 16.535 5.929 32.563 -99.200 -91.000 TRP6 81 1.020 14.599 4.692 33.075 -99.200 -91.000 TYR 86 0.840 11.615 -9.187 28.397 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bs5A1 SER 1 HA -0.00 -0.08 0.22 -0.75 4.49 3.88 2bs5A1 SER 1 HB2 0.00 0.05 0.05 -0.04 3.95 4.00 2bs5A1 SER 1 HB3 0.00 -0.03 0.07 -0.04 3.93 3.93 2bs5A1 SER 2 H -0.00 0.12 0.17 -0.55 8.46 8.20 2bs5A1 SER 2 HA -0.01 0.09 0.74 -0.75 4.49 4.56 2bs5A1 SER 2 HB2 -0.01 -0.01 0.05 -0.04 3.95 3.94 2bs5A1 SER 2 HB3 -0.01 -0.06 0.09 -0.04 3.93 3.90 2bs5A1 VAL 3 H -0.01 0.06 0.17 -0.55 8.24 7.91 2bs5A1 VAL 3 HA -0.00 0.18 0.84 -0.75 4.13 4.40 2bs5A1 VAL 3 HB -0.01 0.06 0.07 -0.04 2.12 2.20 2bs5A1 VAL 3 HG13 -0.01 -0.01 0.06 -0.04 0.97 0.96 2bs5A1 VAL 3 HG23 -0.03 -0.02 -0.08 -0.04 0.95 0.79 2bs5A1 GLN 4 H 0.01 0.49 0.29 -0.55 8.47 8.72 2bs5A1 GLN 4 HA 0.00 0.11 0.93 -0.75 4.36 4.65 2bs5A1 GLN 4 HB2 0.01 0.06 -0.06 -0.04 2.15 2.12 2bs5A1 GLN 4 HB3 0.02 0.01 0.20 -0.04 2.02 2.21 2bs5A1 GLN 4 HG2 0.02 0.02 0.12 -0.04 2.40 2.51 2bs5A1 GLN 4 HG3 0.02 -0.02 0.07 -0.04 2.39 2.42 2bs5A1 GLN 4 HE21 0.04 0.26 0.00 -0.04 6.97 7.23 2bs5A1 GLN 4 HE22 0.03 0.11 0.05 -0.04 7.69 7.84 2bs5A1 THR 5 H 0.01 0.17 0.22 -0.55 8.28 8.13 2bs5A1 THR 5 HA 0.04 0.42 1.26 -0.75 4.39 5.36 2bs5A1 THR 5 HB 0.00 -0.00 0.10 -0.04 4.32 4.38 2bs5A1 THR 5 HG23 -0.03 -0.01 -0.20 -0.04 1.22 0.94 2bs5A1 ALA 6 H 0.09 0.45 0.36 -0.55 8.40 8.76 2bs5A1 ALA 6 HA 0.07 0.11 0.68 -0.75 4.34 4.44 2bs5A1 ALA 6 HB3 0.08 0.05 -0.09 -0.04 1.41 1.41 2bs5A1 ALA 7 H 0.10 0.25 0.24 -0.55 8.40 8.44 2bs5A1 ALA 7 HA 0.17 0.41 1.21 -0.75 4.34 5.38 2bs5A1 ALA 7 HB3 0.07 -0.01 -0.01 -0.04 1.41 1.42 2bs5A1 THR 8 H 0.18 0.60 0.42 -0.55 8.28 8.93 2bs5A1 THR 8 HA 0.18 0.13 0.68 -0.75 4.39 4.62 2bs5A1 THR 8 HB 0.22 0.09 -0.38 -0.04 4.32 4.21 2bs5A1 THR 8 HG23 0.42 0.00 -0.20 -0.04 1.22 1.39 2bs5A1 SER 9 H 0.25 0.29 0.21 -0.55 8.46 8.67 2bs5A1 SER 9 HA -0.05 0.16 0.76 -0.75 4.49 4.61 2bs5A1 SER 9 HB2 -0.06 0.12 0.08 -0.04 3.95 4.05 2bs5A1 SER 9 HB3 0.00 -0.01 -0.08 -0.04 3.93 3.81 2bs5A1 TRP 10 H -0.37 0.62 0.33 -0.55 7.97 8.00 2bs5A1 TRP 10 HA 0.05 0.14 0.74 -0.75 4.62 4.79 2bs5A1 TRP 10 HB2 0.04 -0.03 0.01 -0.04 3.23 3.20 2bs5A1 TRP 10 HB3 0.04 0.07 -0.31 -0.04 3.23 2.99 2bs5A1 TRP 10 HD1 0.00 0.01 -0.24 -0.04 7.22 6.95 2bs5A1 TRP 10 HE1 -0.04 0.04 -0.07 -0.04 10.20 10.09 2bs5A1 TRP 10 HE3 0.03 -0.04 -0.42 -0.04 7.59 7.12 2bs5A1 TRP 10 HZ2 -0.12 0.02 -0.11 -0.04 7.44 7.20 2bs5A1 TRP 10 HZ3 0.02 -0.01 -0.29 -0.04 7.13 6.80 2bs5A1 TRP 10 HH2 -0.12 0.00 -0.21 -0.04 7.19 6.81 2bs5A1 GLY 11 H 0.23 0.13 0.13 -0.55 8.43 8.38 2bs5A1 GLY 11 HA2 0.14 0.07 0.35 -0.51 4.01 4.06 2bs5A1 GLY 11 HA3 0.14 0.02 0.31 -0.51 4.01 3.97 2bs5A1 THR 12 H 0.05 0.08 0.19 -0.55 8.28 8.05 2bs5A1 THR 12 HA 0.03 0.14 0.27 -0.75 4.39 4.07 2bs5A1 THR 12 HB 0.02 0.06 0.05 -0.04 4.32 4.42 2bs5A1 THR 12 HG23 0.04 -0.01 0.01 -0.04 1.22 1.23 2bs5A1 VAL 13 H -0.02 -0.09 -0.01 -0.55 8.24 7.58 2bs5A1 VAL 13 HA -0.00 0.05 0.30 -0.75 4.13 3.72 2bs5A1 VAL 13 HB -0.11 -0.15 -0.30 -0.04 2.12 1.53 2bs5A1 VAL 13 HG13 -0.08 0.08 -0.33 -0.04 0.97 0.60 2bs5A1 VAL 13 HG23 -0.05 -0.02 -0.01 -0.04 0.95 0.84 2bs5A1 PRO 14 HA -0.10 -0.10 -0.05 -0.51 4.44 3.68 2bs5A1 PRO 14 HB2 -0.15 0.06 -0.07 -0.04 2.28 2.08 2bs5A1 PRO 14 HB3 -0.04 0.15 -0.17 -0.04 2.02 1.92 2bs5A1 PRO 14 HG2 -0.06 -0.05 -0.25 -0.04 2.03 1.62 2bs5A1 PRO 14 HG3 -0.04 0.00 -0.08 -0.04 2.03 1.88 2bs5A1 PRO 14 HD2 0.07 -0.00 0.27 -0.04 3.68 3.98 2bs5A1 PRO 14 HD3 0.01 0.14 0.09 -0.04 3.65 3.84 2bs5A1 SER 15 H -0.59 0.44 0.23 -0.55 8.46 7.99 2bs5A1 SER 15 HA -0.40 0.33 0.93 -0.75 4.49 4.59 2bs5A1 SER 15 HB2 -2.47 -0.08 0.12 -0.04 3.95 1.48 2bs5A1 SER 15 HB3 -1.17 0.03 0.06 -0.04 3.93 2.80 2bs5A1 ILE 16 H -0.35 0.51 0.35 -0.55 8.25 8.21 2bs5A1 ILE 16 HA -0.23 0.22 1.06 -0.75 4.18 4.47 2bs5A1 ILE 16 HB -0.10 -0.10 0.05 -0.04 1.89 1.69 2bs5A1 ILE 16 HG12 -0.07 0.04 -0.11 -0.04 1.49 1.31 2bs5A1 ILE 16 HG13 -0.12 -0.01 -0.45 -0.04 1.21 0.58 2bs5A1 ILE 16 HG23 0.18 0.01 -0.12 -0.04 0.93 0.97 2bs5A1 ILE 16 HD13 -0.09 -0.00 -0.10 -0.04 0.88 0.65 2bs5A1 ARG 17 H 0.07 0.61 0.30 -0.55 8.46 8.89 2bs5A1 ARG 17 HA -0.02 0.26 0.92 -0.75 4.34 4.74 2bs5A1 ARG 17 HB2 0.31 -0.04 -0.02 -0.04 1.90 2.11 2bs5A1 ARG 17 HB3 -0.29 0.01 -0.05 -0.04 1.80 1.42 2bs5A1 ARG 17 HG2 0.32 -0.06 -0.37 -0.04 1.67 1.52 2bs5A1 ARG 17 HG3 0.38 -0.04 -0.15 -0.04 1.67 1.82 2bs5A1 ARG 17 HD2 -0.07 -0.03 -0.08 -0.04 3.22 3.01 2bs5A1 ARG 17 HD3 -0.10 0.18 0.17 -0.04 3.22 3.43 2bs5A1 VAL 18 H -0.16 0.58 0.29 -0.55 8.24 8.40 2bs5A1 VAL 18 HA -0.01 0.31 1.07 -0.75 4.13 4.75 2bs5A1 VAL 18 HB -0.10 -0.04 0.11 -0.04 2.12 2.05 2bs5A1 VAL 18 HG13 -0.08 0.01 -0.09 -0.04 0.97 0.77 2bs5A1 VAL 18 HG23 0.07 -0.01 -0.24 -0.04 0.95 0.74 2bs5A1 TYR 19 H 0.12 0.61 0.36 -0.55 8.29 8.83 2bs5A1 TYR 19 HA -0.03 0.38 0.92 -0.75 4.56 5.08 2bs5A1 TYR 19 HB2 -0.06 -0.05 0.01 -0.04 3.06 2.92 2bs5A1 TYR 19 HB3 -0.10 0.03 -0.08 -0.04 2.98 2.79 2bs5A1 TYR 19 HD2 -0.21 0.13 -0.22 -0.04 7.15 6.81 2bs5A1 TYR 19 HE2 -0.23 -0.03 -0.22 -0.04 6.85 6.33 2bs5A1 THR 20 H 0.07 0.55 0.25 -0.55 8.28 8.60 2bs5A1 THR 20 HA 0.03 0.33 1.00 -0.75 4.39 5.00 2bs5A1 THR 20 HB -0.01 -0.06 0.05 -0.04 4.32 4.26 2bs5A1 THR 20 HG23 -0.01 -0.00 -0.21 -0.04 1.22 0.95 2bs5A1 ALA 21 H 0.04 0.64 0.23 -0.55 8.40 8.76 2bs5A1 ALA 21 HA 0.04 0.29 0.79 -0.75 4.34 4.71 2bs5A1 ALA 21 HB3 0.04 -0.01 -0.18 -0.04 1.41 1.22 2bs5A1 ASN 22 H 0.01 0.84 0.27 -0.55 8.53 9.10 2bs5A1 ASN 22 HA 0.00 0.05 0.78 -0.75 4.76 4.84 2bs5A1 ASN 22 HB2 -0.00 -0.01 -0.23 -0.04 2.88 2.60 2bs5A1 ASN 22 HB3 -0.00 0.06 0.02 -0.04 2.79 2.83 2bs5A1 ASN 22 HD21 -0.01 -0.01 -0.06 -0.04 7.03 6.91 2bs5A1 ASN 22 HD22 -0.01 -0.00 -0.07 -0.04 7.74 7.62 2bs5A1 ASN 23 H 0.00 0.18 0.13 -0.55 8.53 8.30 2bs5A1 ASN 23 HA 0.00 0.03 0.36 -0.75 4.76 4.39 2bs5A1 ASN 23 HB2 -0.00 -0.02 -0.05 -0.04 2.88 2.77 2bs5A1 ASN 23 HB3 -0.00 0.09 0.11 -0.04 2.79 2.94 2bs5A1 ASN 23 HD21 -0.00 -0.01 0.02 -0.04 7.03 7.00 2bs5A1 ASN 23 HD22 -0.00 0.01 0.03 -0.04 7.74 7.73 2bs5A1 GLY 24 H 0.01 0.08 -0.14 -0.55 8.43 7.84 2bs5A1 GLY 24 HA2 0.02 -0.06 0.10 -0.51 4.01 3.56 2bs5A1 GLY 24 HA3 0.01 0.07 0.41 -0.51 4.01 3.99 2bs5A1 LYS 25 H 0.00 0.40 -0.31 -0.55 8.42 7.96 2bs5A1 LYS 25 HA -0.02 0.03 0.87 -0.75 4.32 4.45 2bs5A1 LYS 25 HB2 -0.03 -0.02 -0.09 -0.04 1.87 1.68 2bs5A1 LYS 25 HB3 -0.01 0.12 -0.03 -0.04 1.79 1.82 2bs5A1 LYS 25 HG2 -0.02 -0.00 -0.41 -0.04 1.46 0.98 2bs5A1 LYS 25 HG3 -0.06 -0.02 -0.14 -0.04 1.46 1.20 2bs5A1 LYS 25 HD2 -0.03 -0.04 -0.09 -0.04 1.69 1.49 2bs5A1 LYS 25 HD3 -0.02 -0.01 -0.06 -0.04 1.68 1.55 2bs5A1 LYS 25 HE2 -0.01 -0.01 -0.04 -0.04 2.99 2.89 2bs5A1 LYS 25 HE3 -0.01 -0.07 -0.06 -0.04 2.99 2.81 2bs5A1 ILE 26 H -0.03 0.67 0.26 -0.55 8.25 8.60 2bs5A1 ILE 26 HA 0.06 0.38 1.11 -0.75 4.18 4.98 2bs5A1 ILE 26 HB 0.25 -0.01 0.01 -0.04 1.89 2.10 2bs5A1 ILE 26 HG12 0.09 -0.04 -0.34 -0.04 1.49 1.15 2bs5A1 ILE 26 HG13 0.07 -0.01 -0.41 -0.04 1.21 0.82 2bs5A1 ILE 26 HG23 0.20 -0.02 -0.33 -0.04 0.93 0.74 2bs5A1 ILE 26 HD13 0.13 0.01 -0.22 -0.04 0.88 0.77 2bs5A1 THR 27 H 0.06 0.51 0.26 -0.55 8.28 8.57 2bs5A1 THR 27 HA 0.06 0.37 0.99 -0.75 4.39 5.07 2bs5A1 THR 27 HB 0.00 -0.05 0.15 -0.04 4.32 4.39 2bs5A1 THR 27 HG23 -0.03 0.01 -0.13 -0.04 1.22 1.02 2bs5A1 GLU 28 H 0.02 0.30 0.22 -0.55 8.60 8.59 2bs5A1 GLU 28 HA -0.22 0.32 1.09 -0.75 4.29 4.72 2bs5A1 GLU 28 HB2 0.07 0.03 -0.30 -0.04 2.09 1.85 2bs5A1 GLU 28 HB3 0.04 -0.02 0.03 -0.04 1.99 1.99 2bs5A1 GLU 28 HG2 -0.25 0.05 -0.23 -0.04 2.34 1.87 2bs5A1 GLU 28 HG3 -0.96 0.02 -0.14 -0.04 2.34 1.22 2bs5A1 ARG 29 H -0.16 0.68 0.41 -0.55 8.46 8.83 2bs5A1 ARG 29 HA -0.00 0.21 0.98 -0.75 4.34 4.77 2bs5A1 ARG 29 HB2 -0.03 0.01 0.13 -0.04 1.90 1.97 2bs5A1 ARG 29 HB3 0.24 -0.02 0.01 -0.04 1.80 1.99 2bs5A1 ARG 29 HG2 -0.04 -0.03 -0.27 -0.04 1.67 1.28 2bs5A1 ARG 29 HG3 -0.10 -0.00 -0.08 -0.04 1.67 1.45 2bs5A1 ARG 29 HD2 0.06 0.06 -0.08 -0.04 3.22 3.23 2bs5A1 ARG 29 HD3 0.01 0.01 -0.09 -0.04 3.22 3.12 2bs5A1 CYS 30 H -0.13 0.75 0.45 -0.55 8.50 9.02 2bs5A1 CYS 30 HA -0.17 0.26 1.07 -0.75 4.58 4.98 2bs5A1 CYS 30 HB2 -1.89 -0.00 -0.01 -0.04 2.97 1.03 2bs5A1 CYS 30 HB3 -0.52 0.02 -0.04 -0.04 2.97 2.38 2bs5A1 TRP 31 H -0.42 0.69 0.37 -0.55 7.97 8.06 2bs5A1 TRP 31 HA -0.81 0.24 0.83 -0.75 4.62 4.12 2bs5A1 TRP 31 HB2 -2.89 0.03 -0.06 -0.04 3.23 0.27 2bs5A1 TRP 31 HB3 -0.97 -0.03 0.19 -0.04 3.23 2.38 2bs5A1 TRP 31 HD1 -0.40 0.23 -0.13 -0.04 7.22 6.89 2bs5A1 TRP 31 HE1 -0.20 0.21 -0.07 -0.04 10.20 10.10 2bs5A1 TRP 31 HE3 -1.87 0.07 -0.24 -0.04 7.59 5.51 2bs5A1 TRP 31 HZ2 -0.10 0.15 -0.08 -0.04 7.44 7.38 2bs5A1 TRP 31 HZ3 -0.03 -0.02 0.02 -0.04 7.13 7.05 2bs5A1 TRP 31 HH2 -0.03 0.09 -0.07 -0.04 7.19 7.14 2bs5A1 ASP 32 H -0.67 0.20 0.04 -0.55 8.40 7.42 2bs5A1 ASP 32 HA -0.38 0.22 0.94 -0.75 4.63 4.66 2bs5A1 ASP 32 HB2 -0.21 0.03 0.05 -0.04 2.71 2.53 2bs5A1 ASP 32 HB3 -0.18 0.03 0.18 -0.04 2.70 2.68 2bs5A1 GLY 33 H -2.22 0.04 -0.10 -0.55 8.43 5.60 2bs5A1 GLY 33 HA2 -0.46 0.10 0.25 -0.51 4.01 3.39 2bs5A1 GLY 33 HA3 -0.38 0.20 0.60 -0.51 4.01 3.92 2bs5A1 LYS 34 H -1.17 -0.04 -0.15 -0.55 8.42 6.51 2bs5A1 LYS 34 HA -0.42 0.20 0.80 -0.75 4.32 4.15 2bs5A1 LYS 34 HB2 -0.34 -0.02 -0.05 -0.04 1.87 1.42 2bs5A1 LYS 34 HB3 -0.24 0.02 0.16 -0.04 1.79 1.68 2bs5A1 LYS 34 HG2 -0.28 0.00 -0.45 -0.04 1.46 0.69 2bs5A1 LYS 34 HG3 -0.18 -0.01 -0.08 -0.04 1.46 1.14 2bs5A1 LYS 34 HD2 -0.13 -0.04 -0.00 -0.04 1.69 1.48 2bs5A1 LYS 34 HD3 -0.19 0.04 0.09 -0.04 1.68 1.58 2bs5A1 LYS 34 HE2 -0.08 -0.03 0.02 -0.04 2.99 2.86 2bs5A1 LYS 34 HE3 -0.13 0.10 -0.03 -0.04 2.99 2.89 2bs5A1 GLY 35 H -1.68 -0.00 -0.05 -0.55 8.43 6.15 2bs5A1 GLY 35 HA2 0.12 -0.02 0.36 -0.51 4.01 3.95 2bs5A1 GLY 35 HA3 -0.07 0.25 0.67 -0.51 4.01 4.35 2bs5A1 TRP 36 H 0.57 0.08 0.16 -0.55 7.97 8.23 2bs5A1 TRP 36 HA 0.21 0.31 0.68 -0.75 4.62 5.06 2bs5A1 TRP 36 HB2 0.14 -0.02 0.14 -0.04 3.23 3.44 2bs5A1 TRP 36 HB3 0.06 0.02 0.03 -0.04 3.23 3.30 2bs5A1 TRP 36 HD1 0.22 -0.01 0.03 -0.04 7.22 7.42 2bs5A1 TRP 36 HE1 -0.60 0.03 -0.05 -0.04 10.20 9.53 2bs5A1 TRP 36 HE3 -0.04 -0.02 -0.25 -0.04 7.59 7.24 2bs5A1 TRP 36 HZ2 -0.39 0.02 -0.09 -0.04 7.44 6.94 2bs5A1 TRP 36 HZ3 -0.10 0.13 -0.38 -0.04 7.13 6.74 2bs5A1 TRP 36 HH2 -0.12 -0.00 -0.18 -0.04 7.19 6.85 2bs5A1 TYR 37 H -0.01 0.53 0.46 -0.55 8.29 8.72 2bs5A1 TYR 37 HA 0.10 0.11 0.49 -0.75 4.56 4.50 2bs5A1 TYR 37 HB2 0.01 -0.01 0.11 -0.04 3.06 3.13 2bs5A1 TYR 37 HB3 -0.01 0.11 -0.05 -0.04 2.98 2.98 2bs5A1 TYR 37 HD2 -0.08 0.20 -0.25 -0.04 7.15 6.98 2bs5A1 TYR 37 HE2 -0.12 -0.08 -0.18 -0.04 6.85 6.43 2bs5A1 THR 38 H 0.21 0.17 0.16 -0.55 8.28 8.28 2bs5A1 THR 38 HA 0.03 0.17 0.85 -0.75 4.39 4.68 2bs5A1 THR 38 HB 0.09 -0.03 0.20 -0.04 4.32 4.54 2bs5A1 THR 38 HG23 0.04 0.05 -0.04 -0.04 1.22 1.23 2bs5A1 GLY 39 H -0.01 0.47 0.18 -0.55 8.43 8.53 2bs5A1 GLY 39 HA2 0.17 0.10 0.24 -0.51 4.01 4.02 2bs5A1 GLY 39 HA3 0.04 -0.08 0.22 -0.51 4.01 3.68 2bs5A1 ALA 40 H 0.21 0.08 0.09 -0.55 8.40 8.23 2bs5A1 ALA 40 HA 0.15 0.19 0.37 -0.75 4.34 4.29 2bs5A1 ALA 40 HB3 0.35 -0.00 0.06 -0.04 1.41 1.78 2bs5A1 PHE 41 H 0.29 -0.05 -0.31 -0.55 8.34 7.72 2bs5A1 PHE 41 HA -0.56 0.02 0.35 -0.75 4.62 3.68 2bs5A1 PHE 41 HB2 -0.74 -0.07 -0.06 -0.04 3.15 2.24 2bs5A1 PHE 41 HB3 -0.17 -0.03 -0.07 -0.04 3.06 2.75 2bs5A1 PHE 41 HD2 -1.52 -0.03 -0.32 -0.04 7.28 5.37 2bs5A1 PHE 41 HE2 -0.55 0.00 -0.17 -0.04 7.38 6.63 2bs5A1 PHE 41 HZ -0.44 0.05 -0.16 -0.04 7.32 6.74 2bs5A1 ASN 42 H -0.94 0.13 0.06 -0.55 8.53 7.23 2bs5A1 ASN 42 HA -0.38 0.33 0.75 -0.75 4.76 4.70 2bs5A1 ASN 42 HB2 -0.16 0.08 -0.22 -0.04 2.88 2.54 2bs5A1 ASN 42 HB3 -0.23 -0.03 0.15 -0.04 2.79 2.63 2bs5A1 ASN 42 HD21 -0.07 -0.04 -0.04 -0.04 7.03 6.84 2bs5A1 ASN 42 HD22 -0.07 0.02 -0.02 -0.04 7.74 7.63 2bs5A1 GLU 43 H -0.67 0.49 0.23 -0.55 8.60 8.11 2bs5A1 GLU 43 HA -0.45 0.18 0.80 -0.75 4.29 4.06 2bs5A1 GLU 43 HB2 -0.86 -0.02 -0.05 -0.04 2.09 1.12 2bs5A1 GLU 43 HB3 -0.54 0.07 0.09 -0.04 1.99 1.56 2bs5A1 GLU 43 HG2 -1.91 -0.22 -0.46 -0.04 2.34 -0.29 2bs5A1 GLU 43 HG3 -2.79 -0.04 -0.12 -0.04 2.34 -0.65 2bs5A1 PRO 44 HA -0.02 0.16 0.72 -0.51 4.44 4.78 2bs5A1 PRO 44 HB2 0.05 -0.01 -0.03 -0.04 2.28 2.25 2bs5A1 PRO 44 HB3 0.01 0.05 0.14 -0.04 2.02 2.18 2bs5A1 PRO 44 HG2 0.11 0.01 0.08 -0.04 2.03 2.19 2bs5A1 PRO 44 HG3 0.04 0.03 0.09 -0.04 2.03 2.15 2bs5A1 PRO 44 HD2 -0.08 0.07 0.24 -0.04 3.68 3.88 2bs5A1 PRO 44 HD3 -0.09 0.15 0.17 -0.04 3.65 3.84 2bs5A1 GLY 45 H 0.03 0.69 -0.01 -0.55 8.43 8.59 2bs5A1 GLY 45 HA2 0.07 -0.02 0.14 -0.51 4.01 3.69 2bs5A1 GLY 45 HA3 0.09 0.10 0.29 -0.51 4.01 3.97 2bs5A1 ASP 46 H 0.05 0.58 0.31 -0.55 8.40 8.79 2bs5A1 ASP 46 HA 0.03 0.05 0.84 -0.75 4.63 4.79 2bs5A1 ASP 46 HB2 0.04 0.07 0.21 -0.04 2.71 2.99 2bs5A1 ASP 46 HB3 0.03 0.01 0.08 -0.04 2.70 2.78 2bs5A1 ASN 47 H 0.05 0.35 0.28 -0.55 8.53 8.66 2bs5A1 ASN 47 HA 0.04 0.19 0.78 -0.75 4.76 5.01 2bs5A1 ASN 47 HB2 0.03 0.03 -0.06 -0.04 2.88 2.85 2bs5A1 ASN 47 HB3 0.04 -0.06 0.03 -0.04 2.79 2.76 2bs5A1 ASN 47 HD21 0.03 0.04 0.01 -0.04 7.03 7.06 2bs5A1 ASN 47 HD22 0.03 0.04 0.07 -0.04 7.74 7.83 2bs5A1 VAL 48 H 0.04 0.25 0.08 -0.55 8.24 8.07 2bs5A1 VAL 48 HA 0.05 0.36 0.88 -0.75 4.13 4.66 2bs5A1 VAL 48 HB 0.05 0.01 -0.33 -0.04 2.12 1.81 2bs5A1 VAL 48 HG13 0.07 -0.02 -0.29 -0.04 0.97 0.68 2bs5A1 VAL 48 HG23 -0.08 -0.01 -0.18 -0.04 0.95 0.64 2bs5A1 SER 49 H 0.05 0.58 0.33 -0.55 8.46 8.88 2bs5A1 SER 49 HA 0.05 0.15 0.46 -0.75 4.49 4.39 2bs5A1 SER 49 HB2 0.06 -0.00 0.20 -0.04 3.95 4.16 2bs5A1 SER 49 HB3 0.04 0.08 0.04 -0.04 3.93 4.05 2bs5A1 VAL 50 H 0.09 0.31 0.23 -0.55 8.24 8.32 2bs5A1 VAL 50 HA 0.07 0.30 1.01 -0.75 4.13 4.75 2bs5A1 VAL 50 HB -0.28 0.01 -0.30 -0.04 2.12 1.51 2bs5A1 VAL 50 HG13 0.18 -0.00 -0.35 -0.04 0.97 0.75 2bs5A1 VAL 50 HG23 0.03 0.01 -0.15 -0.04 0.95 0.80 2bs5A1 THR 51 H 0.18 0.63 0.43 -0.55 8.28 8.98 2bs5A1 THR 51 HA 0.19 0.15 0.56 -0.75 4.39 4.54 2bs5A1 THR 51 HB 0.18 0.08 0.04 -0.04 4.32 4.59 2bs5A1 THR 51 HG23 0.38 -0.01 -0.09 -0.04 1.22 1.46 2bs5A1 SER 52 H 0.27 0.35 0.29 -0.55 8.46 8.83 2bs5A1 SER 52 HA 0.01 0.21 0.91 -0.75 4.49 4.86 2bs5A1 SER 52 HB2 -0.22 0.10 0.06 -0.04 3.95 3.86 2bs5A1 SER 52 HB3 0.08 -0.04 -0.24 -0.04 3.93 3.70 2bs5A1 TRP 53 H -0.47 0.77 0.43 -0.55 7.97 8.15 2bs5A1 TRP 53 HA 0.05 0.09 0.65 -0.75 4.62 4.65 2bs5A1 TRP 53 HB2 0.02 0.03 0.12 -0.04 3.23 3.36 2bs5A1 TRP 53 HB3 0.04 0.06 -0.09 -0.04 3.23 3.19 2bs5A1 TRP 53 HD1 -0.04 0.10 -0.33 -0.04 7.22 6.91 2bs5A1 TRP 53 HE1 -0.31 0.00 -0.10 -0.04 10.20 9.74 2bs5A1 TRP 53 HE3 0.06 -0.07 -0.34 -0.04 7.59 7.20 2bs5A1 TRP 53 HZ2 -0.07 0.00 -0.08 -0.04 7.44 7.26 2bs5A1 TRP 53 HZ3 0.10 -0.02 -0.21 -0.04 7.13 6.95 2bs5A1 TRP 53 HH2 0.06 -0.01 -0.14 -0.04 7.19 7.05 2bs5A1 LEU 54 H 0.20 0.17 0.17 -0.55 8.37 8.37 2bs5A1 LEU 54 HA -0.07 0.28 0.86 -0.75 4.35 4.66 2bs5A1 LEU 54 HB2 0.11 -0.06 0.11 -0.04 1.64 1.75 2bs5A1 LEU 54 HB3 0.06 0.24 -0.15 -0.04 1.64 1.75 2bs5A1 LEU 54 HG -0.00 -0.08 -0.18 -0.04 1.64 1.33 2bs5A1 LEU 54 HD13 0.21 -0.01 -0.01 -0.04 0.93 1.08 2bs5A1 LEU 54 HD23 -0.08 0.01 -0.40 -0.04 0.89 0.38 2bs5A1 VAL 55 H 0.10 0.84 0.11 -0.55 8.24 8.74 2bs5A1 VAL 55 HA 0.12 0.10 0.79 -0.75 4.13 4.39 2bs5A1 VAL 55 HB 0.20 0.01 0.15 -0.04 2.12 2.44 2bs5A1 VAL 55 HG13 0.06 -0.01 -0.01 -0.04 0.97 0.98 2bs5A1 VAL 55 HG23 0.09 0.01 -0.17 -0.04 0.95 0.85 2bs5A1 GLY 56 H 0.07 0.17 0.01 -0.55 8.43 8.13 2bs5A1 GLY 56 HA2 0.05 0.06 0.31 -0.51 4.01 3.92 2bs5A1 GLY 56 HA3 0.05 0.03 0.57 -0.51 4.01 4.15 2bs5A1 SER 57 H 0.04 0.14 0.18 -0.55 8.46 8.27 2bs5A1 SER 57 HA 0.06 0.15 0.80 -0.75 4.49 4.75 2bs5A1 SER 57 HB2 0.06 0.01 0.13 -0.04 3.95 4.10 2bs5A1 SER 57 HB3 0.05 -0.00 0.09 -0.04 3.93 4.02 2bs5A1 ALA 58 H 0.02 0.42 -0.04 -0.55 8.40 8.26 2bs5A1 ALA 58 HA -0.07 0.09 0.76 -0.75 4.34 4.37 2bs5A1 ALA 58 HB3 -0.03 0.04 0.06 -0.04 1.41 1.44 2bs5A1 ILE 59 H -0.25 0.14 0.10 -0.55 8.25 7.69 2bs5A1 ILE 59 HA -0.51 0.17 0.64 -0.75 4.18 3.72 2bs5A1 ILE 59 HB -1.18 0.01 -0.08 -0.04 1.89 0.60 2bs5A1 ILE 59 HG12 -2.94 -0.04 -0.21 -0.04 1.49 -1.75 2bs5A1 ILE 59 HG13 -0.97 0.00 -0.41 -0.04 1.21 -0.21 2bs5A1 ILE 59 HG23 -0.49 -0.01 -0.06 -0.04 0.93 0.33 2bs5A1 ILE 59 HD13 -0.95 0.03 -0.23 -0.04 0.88 -0.30 2bs5A1 HIS 60 H -0.63 0.80 0.38 -0.55 8.41 8.41 2bs5A1 HIS 60 HA -0.45 0.32 0.90 -0.75 4.63 4.65 2bs5A1 HIS 60 HB2 -2.33 -0.01 0.17 -0.04 3.26 1.05 2bs5A1 HIS 60 HB3 -1.15 0.00 0.07 -0.04 3.20 2.09 2bs5A1 HIS 60 HD2 -0.39 0.08 -0.17 -0.04 6.97 6.46 2bs5A1 HIS 60 HE1 -0.08 0.02 -0.02 -0.04 7.75 7.63 2bs5A1 ILE 61 H -0.24 0.46 0.27 -0.55 8.25 8.19 2bs5A1 ILE 61 HA -0.18 0.21 1.10 -0.75 4.18 4.57 2bs5A1 ILE 61 HB 0.06 -0.11 0.06 -0.04 1.89 1.86 2bs5A1 ILE 61 HG12 -0.24 0.04 -0.19 -0.04 1.49 1.07 2bs5A1 ILE 61 HG13 -0.41 -0.08 -0.38 -0.04 1.21 0.30 2bs5A1 ILE 61 HG23 0.22 0.01 -0.15 -0.04 0.93 0.96 2bs5A1 ILE 61 HD13 -0.18 -0.01 -0.15 -0.04 0.88 0.50 2bs5A1 ARG 62 H 0.11 0.75 0.36 -0.55 8.46 9.13 2bs5A1 ARG 62 HA 0.11 0.32 0.91 -0.75 4.34 4.94 2bs5A1 ARG 62 HB2 0.33 -0.04 0.08 -0.04 1.90 2.24 2bs5A1 ARG 62 HB3 -0.10 -0.02 -0.01 -0.04 1.80 1.62 2bs5A1 ARG 62 HG2 0.37 -0.04 -0.40 -0.04 1.67 1.57 2bs5A1 ARG 62 HG3 0.60 -0.02 -0.11 -0.04 1.67 2.10 2bs5A1 ARG 62 HD2 0.17 -0.07 -0.07 -0.04 3.22 3.21 2bs5A1 ARG 62 HD3 0.17 0.13 0.11 -0.04 3.22 3.58 2bs5A1 VAL 63 H -0.05 0.61 0.32 -0.55 8.24 8.56 2bs5A1 VAL 63 HA -0.28 0.28 1.06 -0.75 4.13 4.45 2bs5A1 VAL 63 HB -0.34 -0.07 0.11 -0.04 2.12 1.78 2bs5A1 VAL 63 HG13 -0.57 0.02 -0.26 -0.04 0.97 0.11 2bs5A1 VAL 63 HG23 -1.06 -0.02 -0.18 -0.04 0.95 -0.35 2bs5A1 TYR 64 H 0.00 0.65 0.25 -0.55 8.29 8.63 2bs5A1 TYR 64 HA -0.07 0.21 0.83 -0.75 4.56 4.77 2bs5A1 TYR 64 HB2 -0.10 -0.06 0.05 -0.04 3.06 2.91 2bs5A1 TYR 64 HB3 -0.21 0.01 -0.12 -0.04 2.98 2.61 2bs5A1 TYR 64 HD2 -0.34 0.03 -0.24 -0.04 7.15 6.56 2bs5A1 TYR 64 HE2 -0.08 -0.01 -0.15 -0.04 6.85 6.57 2bs5A1 ALA 65 H 0.11 0.73 0.32 -0.55 8.40 9.01 2bs5A1 ALA 65 HA 0.11 0.28 1.02 -0.75 4.34 4.99 2bs5A1 ALA 65 HB3 0.29 0.02 0.04 -0.04 1.41 1.71 2bs5A1 SER 66 H 0.08 0.53 0.29 -0.55 8.46 8.82 2bs5A1 SER 66 HA 0.08 0.43 1.12 -0.75 4.49 5.36 2bs5A1 SER 66 HB2 0.05 -0.08 -0.03 -0.04 3.95 3.85 2bs5A1 SER 66 HB3 0.06 0.09 -0.24 -0.04 3.93 3.80 2bs5A1 THR 67 H 0.07 0.66 0.22 -0.55 8.28 8.69 2bs5A1 THR 67 HA 0.05 0.03 0.79 -0.75 4.39 4.50 2bs5A1 THR 67 HB 0.06 0.03 0.12 -0.04 4.32 4.48 2bs5A1 THR 67 HG23 0.04 0.00 -0.08 -0.04 1.22 1.14 2bs5A1 GLY 68 H 0.03 0.13 0.07 -0.55 8.43 8.12 2bs5A1 GLY 68 HA2 0.03 0.07 0.33 -0.51 4.01 3.92 2bs5A1 GLY 68 HA3 0.03 0.03 0.54 -0.51 4.01 4.10 2bs5A1 THR 69 H 0.03 0.13 0.20 -0.55 8.28 8.09 2bs5A1 THR 69 HA 0.04 0.21 0.71 -0.75 4.39 4.59 2bs5A1 THR 69 HB 0.03 -0.14 0.18 -0.04 4.32 4.35 2bs5A1 THR 69 HG23 0.02 0.02 -0.03 -0.04 1.22 1.19 2bs5A1 THR 70 H 0.05 0.52 -0.17 -0.55 8.28 8.14 2bs5A1 THR 70 HA 0.07 0.11 0.83 -0.75 4.39 4.65 2bs5A1 THR 70 HB 0.06 0.02 0.14 -0.04 4.32 4.50 2bs5A1 THR 70 HG23 0.05 0.02 -0.09 -0.04 1.22 1.16 2bs5A1 THR 71 H 0.14 0.16 0.12 -0.55 8.28 8.16 2bs5A1 THR 71 HA 0.10 0.33 0.86 -0.75 4.39 4.92 2bs5A1 THR 71 HB 0.35 -0.04 -0.04 -0.04 4.32 4.55 2bs5A1 THR 71 HG23 -0.08 -0.01 -0.33 -0.04 1.22 0.75 2bs5A1 THR 72 H 0.07 0.65 0.29 -0.55 8.28 8.74 2bs5A1 THR 72 HA -0.03 0.21 0.93 -0.75 4.39 4.74 2bs5A1 THR 72 HB 0.03 0.00 0.11 -0.04 4.32 4.42 2bs5A1 THR 72 HG23 -0.68 0.03 -0.07 -0.04 1.22 0.45 2bs5A1 GLU 73 H -0.11 0.25 0.14 -0.55 8.60 8.33 2bs5A1 GLU 73 HA -0.39 0.31 0.92 -0.75 4.29 4.37 2bs5A1 GLU 73 HB2 0.01 0.01 0.02 -0.04 2.09 2.09 2bs5A1 GLU 73 HB3 -0.04 -0.06 0.11 -0.04 1.99 1.95 2bs5A1 GLU 73 HG2 -0.10 0.03 -0.25 -0.04 2.34 1.98 2bs5A1 GLU 73 HG3 -0.60 0.04 -0.08 -0.04 2.34 1.66 2bs5A1 TRP 74 H -0.03 0.63 0.40 -0.55 7.97 8.43 2bs5A1 TRP 74 HA 0.20 0.27 0.94 -0.75 4.62 5.27 2bs5A1 TRP 74 HB2 0.05 -0.01 0.12 -0.04 3.23 3.35 2bs5A1 TRP 74 HB3 0.45 -0.05 -0.06 -0.04 3.23 3.53 2bs5A1 TRP 74 HD1 0.10 0.06 -0.12 -0.04 7.22 7.23 2bs5A1 TRP 74 HE1 0.04 0.07 -0.08 -0.04 10.20 10.18 2bs5A1 TRP 74 HE3 0.26 -0.00 -0.38 -0.04 7.59 7.42 2bs5A1 TRP 74 HZ2 0.00 0.02 -0.02 -0.04 7.44 7.39 2bs5A1 TRP 74 HZ3 0.10 -0.01 -0.17 -0.04 7.13 7.01 2bs5A1 TRP 74 HH2 0.03 0.00 -0.02 -0.04 7.19 7.16 2bs5A1 CYS 75 H 0.61 0.67 0.35 -0.55 8.50 9.58 2bs5A1 CYS 75 HA 0.25 0.28 0.92 -0.75 4.58 5.27 2bs5A1 CYS 75 HB2 0.15 -0.04 0.12 -0.04 2.97 3.16 2bs5A1 CYS 75 HB3 0.09 0.03 -0.05 -0.04 2.97 3.01 2bs5A1 TRP 76 H 0.02 0.61 0.32 -0.55 7.97 8.37 2bs5A1 TRP 76 HA -0.72 0.27 1.02 -0.75 4.62 4.43 2bs5A1 TRP 76 HB2 -2.67 0.01 -0.01 -0.04 3.23 0.52 2bs5A1 TRP 76 HB3 -0.80 -0.06 0.16 -0.04 3.23 2.49 2bs5A1 TRP 76 HD1 -0.58 0.16 -0.30 -0.04 7.22 6.47 2bs5A1 TRP 76 HE1 -0.34 0.11 -0.05 -0.04 10.20 9.88 2bs5A1 TRP 76 HE3 -1.86 0.02 -0.23 -0.04 7.59 5.48 2bs5A1 TRP 76 HZ2 -0.14 0.14 -0.19 -0.04 7.44 7.20 2bs5A1 TRP 76 HZ3 -0.16 0.03 -0.15 -0.04 7.13 6.81 2bs5A1 TRP 76 HH2 -0.08 0.12 -0.20 -0.04 7.19 6.99 2bs5A1 ASP 77 H -1.01 0.13 0.16 -0.55 8.40 7.12 2bs5A1 ASP 77 HA -0.58 0.28 0.88 -0.75 4.63 4.46 2bs5A1 ASP 77 HB2 -0.26 -0.01 0.06 -0.04 2.71 2.46 2bs5A1 ASP 77 HB3 -0.07 0.03 0.18 -0.04 2.70 2.80 2bs5A1 GLY 78 H -2.22 0.01 0.06 -0.55 8.43 5.74 2bs5A1 GLY 78 HA2 -0.16 0.03 0.29 -0.51 4.01 3.67 2bs5A1 GLY 78 HA3 -0.36 0.24 0.77 -0.51 4.01 4.16 2bs5A1 ASN 79 H -1.14 -0.12 0.04 -0.55 8.53 6.75 2bs5A1 ASN 79 HA -0.36 0.26 1.00 -0.75 4.76 4.90 2bs5A1 ASN 79 HB2 -0.35 -0.03 0.01 -0.04 2.88 2.47 2bs5A1 ASN 79 HB3 -0.22 0.03 -0.02 -0.04 2.79 2.54 2bs5A1 ASN 79 HD21 -0.12 0.00 -0.09 -0.04 7.03 6.78 2bs5A1 ASN 79 HD22 -0.14 0.02 0.01 -0.04 7.74 7.58 2bs5A1 GLY 80 H -0.94 0.10 0.25 -0.55 8.43 7.29 2bs5A1 GLY 80 HA2 -0.25 0.08 0.35 -0.51 4.01 3.69 2bs5A1 GLY 80 HA3 -0.15 0.15 0.39 -0.51 4.01 3.89 2bs5A1 TRP 81 H 0.35 0.18 0.13 -0.55 7.97 8.09 2bs5A1 TRP 81 HA 0.27 0.34 0.72 -0.75 4.62 5.20 2bs5A1 TRP 81 HB2 0.12 0.04 0.11 -0.04 3.23 3.45 2bs5A1 TRP 81 HB3 0.32 0.02 -0.07 -0.04 3.23 3.46 2bs5A1 TRP 81 HD1 0.29 0.09 -0.13 -0.04 7.22 7.42 2bs5A1 TRP 81 HE1 0.23 -0.09 -0.15 -0.04 10.20 10.14 2bs5A1 TRP 81 HE3 0.44 -0.02 -0.53 -0.04 7.59 7.45 2bs5A1 TRP 81 HZ2 0.07 -0.02 -0.14 -0.04 7.44 7.32 2bs5A1 TRP 81 HZ3 0.08 0.11 -0.33 -0.04 7.13 6.95 2bs5A1 TRP 81 HH2 -0.01 0.00 -0.18 -0.04 7.19 6.97 2bs5A1 THR 82 H 0.40 0.45 0.43 -0.55 8.28 9.02 2bs5A1 THR 82 HA 0.35 0.17 0.85 -0.75 4.39 5.01 2bs5A1 THR 82 HB 0.10 0.06 0.08 -0.04 4.32 4.52 2bs5A1 THR 82 HG23 0.06 -0.00 -0.21 -0.04 1.22 1.03 2bs5A1 LYS 83 H 0.11 0.15 0.18 -0.55 8.42 8.31 2bs5A1 LYS 83 HA -0.60 0.23 0.89 -0.75 4.32 4.09 2bs5A1 LYS 83 HB2 -0.55 -0.03 0.13 -0.04 1.87 1.38 2bs5A1 LYS 83 HB3 -0.15 -0.04 0.18 -0.04 1.79 1.74 2bs5A1 LYS 83 HG2 -0.30 0.16 -0.09 -0.04 1.46 1.18 2bs5A1 LYS 83 HG3 -0.86 0.05 0.11 -0.04 1.46 0.72 2bs5A1 LYS 83 HD2 -0.13 -0.04 0.02 -0.04 1.69 1.50 2bs5A1 LYS 83 HD3 -0.19 0.02 0.02 -0.04 1.68 1.49 2bs5A1 LYS 83 HE2 -0.36 0.01 0.01 -0.04 2.99 2.61 2bs5A1 LYS 83 HE3 -0.17 -0.03 0.03 -0.04 2.99 2.78 2bs5A1 GLY 84 H -0.24 0.62 0.22 -0.55 8.43 8.48 2bs5A1 GLY 84 HA2 0.01 0.09 0.25 -0.51 4.01 3.85 2bs5A1 GLY 84 HA3 0.01 -0.07 0.21 -0.51 4.01 3.64 2bs5A1 ALA 85 H 0.05 0.09 0.11 -0.55 8.40 8.11 2bs5A1 ALA 85 HA 0.01 0.15 0.41 -0.75 4.34 4.15 2bs5A1 ALA 85 HB3 0.03 -0.00 0.08 -0.04 1.41 1.48 2bs5A1 TYR 86 H 0.18 -0.07 -0.35 -0.55 8.29 7.50 2bs5A1 TYR 86 HA 0.04 -0.03 0.21 -0.75 4.56 4.03 2bs5A1 TYR 86 HB2 0.20 -0.06 0.01 -0.04 3.06 3.16 2bs5A1 TYR 86 HB3 0.07 -0.10 -0.01 -0.04 2.98 2.91 2bs5A1 TYR 86 HD2 0.08 0.06 -0.24 -0.04 7.15 7.00 2bs5A1 TYR 86 HE2 -0.02 -0.04 -0.16 -0.04 6.85 6.60 2bs5A1 THR 87 H -0.45 0.19 0.23 -0.55 8.28 7.70 2bs5A1 THR 87 HA -0.15 0.20 0.79 -0.75 4.39 4.48 2bs5A1 THR 87 HB -0.11 -0.01 0.09 -0.04 4.32 4.25 2bs5A1 THR 87 HG23 -0.05 0.07 -0.05 -0.04 1.22 1.15 2bs5A1 ALA 88 H -0.13 0.33 0.25 -0.55 8.40 8.30 2bs5A1 ALA 88 HA -0.18 0.12 0.49 -0.75 4.34 4.02 2bs5A1 ALA 88 HB3 -0.04 0.02 -0.04 -0.04 1.41 1.31 2bs5A1 THR 89 H -0.04 0.22 0.03 -0.55 8.28 7.94 2bs5A1 THR 89 HA -0.01 0.18 0.93 -0.75 4.39 4.74 2bs5A1 THR 89 HB -0.02 0.01 0.22 -0.04 4.32 4.50 2bs5A1 THR 89 HG23 -0.01 0.01 -0.00 -0.04 1.22 1.17 2bs5A1 ASN 90 H 0.02 0.26 -0.09 -0.55 8.53 8.16 2bs5A1 ASN 90 HA 0.02 0.21 0.66 -0.75 4.76 4.90 2bs5A1 ASN 90 HB2 0.04 0.26 0.16 -0.04 2.88 3.29 2bs5A1 ASN 90 HB3 0.03 -0.01 0.06 -0.04 2.79 2.83 2bs5A1 ASN 90 HD21 0.05 -0.02 -0.14 -0.04 7.03 6.89 2bs5A1 ASN 90 HD22 0.03 0.08 -0.14 -0.04 7.74 7.67