============================================================================= 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. TRP 20 1.040 14.440 88.529 62.303 -99.200 -91.000 TRP6 20 1.020 14.502 86.234 62.821 -99.200 -91.000 PHE 22 1.000 16.470 86.352 56.689 -99.200 -91.000 TRP 30 1.040 6.696 77.076 57.745 -99.200 -91.000 TRP6 30 1.020 4.853 78.275 56.911 -99.200 -91.000 HIS 31 0.900 8.510 83.723 61.677 -99.200 -91.000 HIS 33 0.900 5.811 88.053 62.340 -99.200 -91.000 TYR 36 0.840 5.673 91.892 61.202 -99.200 -91.000 TYR 64 0.840 7.602 95.501 54.820 -99.200 -91.000 HIS 72 0.900 6.332 85.701 57.687 -99.200 -91.000 PHE 82 1.000 16.861 91.303 52.434 -99.200 -91.000 PHE 84 1.000 13.506 91.065 58.067 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2fqpB1 ARG 3 HA 0.03 -0.05 0.18 -0.75 4.34 3.74 2fqpB1 ARG 3 HB2 0.04 -0.13 -0.03 -0.04 1.90 1.73 2fqpB1 ARG 3 HB3 0.04 0.29 0.07 -0.04 1.80 2.16 2fqpB1 ARG 3 HG2 0.03 0.00 0.05 -0.04 1.67 1.71 2fqpB1 ARG 3 HG3 0.03 -0.12 0.02 -0.04 1.67 1.56 2fqpB1 ARG 3 HD2 0.02 -0.14 -0.06 -0.04 3.22 3.00 2fqpB1 ARG 3 HD3 0.03 0.23 -0.08 -0.04 3.22 3.36 2fqpB1 PRO 4 HA 0.02 0.02 0.61 -0.51 4.44 4.59 2fqpB1 PRO 4 HB2 0.04 0.05 -0.06 -0.04 2.28 2.26 2fqpB1 PRO 4 HB3 0.03 -0.03 0.09 -0.04 2.02 2.06 2fqpB1 PRO 4 HG2 0.05 0.05 -0.31 -0.04 2.03 1.79 2fqpB1 PRO 4 HG3 0.04 0.05 -0.02 -0.04 2.03 2.06 2fqpB1 PRO 4 HD2 0.04 0.21 0.06 -0.04 3.68 3.95 2fqpB1 PRO 4 HD3 0.03 0.04 0.06 -0.04 3.65 3.74 2fqpB1 GLY 5 H 0.01 0.07 0.19 -0.55 8.43 8.15 2fqpB1 GLY 5 HA2 0.02 0.19 0.87 -0.51 4.01 4.58 2fqpB1 GLY 5 HA3 0.01 0.02 0.37 -0.51 4.01 3.89 2fqpB1 ALA 6 H -0.03 0.56 0.17 -0.55 8.40 8.54 2fqpB1 ALA 6 HA -0.18 0.12 0.65 -0.75 4.34 4.18 2fqpB1 ALA 6 HB3 -0.61 -0.03 -0.23 -0.04 1.41 0.49 2fqpB1 ILE 7 H -0.16 0.67 0.28 -0.55 8.25 8.49 2fqpB1 ILE 7 HA -0.16 0.21 0.87 -0.75 4.18 4.35 2fqpB1 ILE 7 HB -0.12 -0.06 0.23 -0.04 1.89 1.90 2fqpB1 ILE 7 HG12 -0.07 -0.05 -0.02 -0.04 1.49 1.32 2fqpB1 ILE 7 HG13 -0.07 0.15 -0.29 -0.04 1.21 0.96 2fqpB1 ILE 7 HG23 -0.14 -0.02 -0.13 -0.04 0.93 0.60 2fqpB1 ILE 7 HD13 -0.04 -0.01 0.02 -0.04 0.88 0.81 2fqpB1 PRO 8 HA -1.11 0.33 0.85 -0.51 4.44 4.00 2fqpB1 PRO 8 HB2 -0.87 -0.05 -0.07 -0.04 2.28 1.25 2fqpB1 PRO 8 HB3 -2.74 0.01 0.01 -0.04 2.02 -0.75 2fqpB1 PRO 8 HG2 -0.39 -0.02 0.13 -0.04 2.03 1.70 2fqpB1 PRO 8 HG3 -0.50 0.07 0.06 -0.04 2.03 1.61 2fqpB1 PRO 8 HD2 -0.27 0.06 0.26 -0.04 3.68 3.70 2fqpB1 PRO 8 HD3 -0.26 0.33 0.05 -0.04 3.65 3.73 2fqpB1 THR 9 H -0.43 0.72 0.33 -0.55 8.28 8.34 2fqpB1 THR 9 HA -0.22 0.14 0.77 -0.75 4.39 4.32 2fqpB1 THR 9 HB -0.16 -0.06 0.14 -0.04 4.32 4.20 2fqpB1 THR 9 HG23 -0.10 0.01 -0.12 -0.04 1.22 0.97 2fqpB1 VAL 10 H -0.16 0.18 0.08 -0.55 8.24 7.79 2fqpB1 VAL 10 HA -0.12 0.12 0.75 -0.75 4.13 4.12 2fqpB1 VAL 10 HB -0.08 -0.01 0.11 -0.04 2.12 2.09 2fqpB1 VAL 10 HG13 -0.04 -0.01 -0.17 -0.04 0.97 0.71 2fqpB1 VAL 10 HG23 -0.12 0.01 -0.04 -0.04 0.95 0.75 2fqpB1 GLN 11 H -0.06 0.70 0.49 -0.55 8.47 9.06 2fqpB1 GLN 11 HA -0.04 0.15 0.81 -0.75 4.36 4.52 2fqpB1 GLN 11 HB2 -0.02 0.00 0.07 -0.04 2.15 2.17 2fqpB1 GLN 11 HB3 -0.02 -0.03 0.01 -0.04 2.02 1.93 2fqpB1 GLN 11 HG2 -0.04 0.02 -0.05 -0.04 2.40 2.28 2fqpB1 GLN 11 HG3 -0.06 0.07 -0.07 -0.04 2.39 2.28 2fqpB1 GLN 11 HE21 -0.02 -0.00 -0.04 -0.04 6.97 6.87 2fqpB1 GLN 11 HE22 -0.04 0.02 -0.03 -0.04 7.69 7.59 2fqpB1 ILE 12 H -0.02 0.35 0.30 -0.55 8.25 8.33 2fqpB1 ILE 12 HA -0.01 0.16 0.73 -0.75 4.18 4.30 2fqpB1 ILE 12 HB 0.01 -0.09 0.06 -0.04 1.89 1.83 2fqpB1 ILE 12 HG12 -0.00 0.11 -0.08 -0.04 1.49 1.48 2fqpB1 ILE 12 HG13 -0.00 -0.10 -0.56 -0.04 1.21 0.50 2fqpB1 ILE 12 HG23 0.01 -0.00 -0.05 -0.04 0.93 0.84 2fqpB1 ILE 12 HD13 0.01 -0.00 -0.07 -0.04 0.88 0.78 2fqpB1 ASP 13 H -0.01 0.19 0.02 -0.55 8.40 8.05 2fqpB1 ASP 13 HA 0.01 0.22 0.76 -0.75 4.63 4.86 2fqpB1 ASP 13 HB2 -0.02 -0.01 -0.12 -0.04 2.71 2.53 2fqpB1 ASP 13 HB3 -0.01 -0.01 0.18 -0.04 2.70 2.82 2fqpB1 ASN 14 H 0.01 0.44 0.19 -0.55 8.53 8.62 2fqpB1 ASN 14 HA 0.00 0.26 0.89 -0.75 4.76 5.16 2fqpB1 ASN 14 HB2 0.01 -0.05 0.22 -0.04 2.88 3.01 2fqpB1 ASN 14 HB3 0.00 0.03 -0.00 -0.04 2.79 2.79 2fqpB1 ASN 14 HD21 0.01 0.04 0.01 -0.04 7.03 7.05 2fqpB1 ASN 14 HD22 0.01 0.06 0.03 -0.04 7.74 7.80 2fqpB1 GLU 15 H 0.01 0.14 0.17 -0.55 8.60 8.37 2fqpB1 GLU 15 HA 0.01 0.16 0.41 -0.75 4.29 4.11 2fqpB1 GLU 15 HB2 0.01 0.05 0.13 -0.04 2.09 2.24 2fqpB1 GLU 15 HB3 0.01 -0.00 0.13 -0.04 1.99 2.09 2fqpB1 ARG 16 H 0.02 -0.10 -0.29 -0.55 8.46 7.53 2fqpB1 ARG 16 HA 0.02 0.24 0.80 -0.75 4.34 4.65 2fqpB1 ARG 16 HB2 0.02 -0.06 0.03 -0.04 1.90 1.85 2fqpB1 ARG 16 HB3 0.02 0.05 -0.03 -0.04 1.80 1.81 2fqpB1 ARG 16 HG2 0.01 -0.11 -0.19 -0.04 1.67 1.34 2fqpB1 ARG 16 HG3 0.01 0.00 -0.03 -0.04 1.67 1.61 2fqpB1 ARG 16 HD2 0.02 0.05 0.00 -0.04 3.22 3.25 2fqpB1 ARG 16 HD3 0.01 0.04 -0.08 -0.04 3.22 3.15 2fqpB1 VAL 17 H 0.02 -0.02 0.03 -0.55 8.24 7.72 2fqpB1 VAL 17 HA 0.04 0.35 0.91 -0.75 4.13 4.68 2fqpB1 VAL 17 HB 0.05 0.07 -0.04 -0.04 2.12 2.16 2fqpB1 VAL 17 HG13 0.04 -0.01 -0.27 -0.04 0.97 0.68 2fqpB1 VAL 17 HG23 0.02 -0.05 -0.17 -0.04 0.95 0.72 2fqpB1 LYS 18 H 0.06 0.60 0.27 -0.55 8.42 8.79 2fqpB1 LYS 18 HA 0.02 0.24 0.80 -0.75 4.32 4.62 2fqpB1 LYS 18 HB2 0.03 0.02 0.04 -0.04 1.87 1.92 2fqpB1 LYS 18 HB3 0.05 -0.03 0.16 -0.04 1.79 1.93 2fqpB1 LYS 18 HG2 0.01 -0.00 -0.18 -0.04 1.46 1.24 2fqpB1 LYS 18 HG3 0.00 0.01 0.10 -0.04 1.46 1.54 2fqpB1 LYS 18 HD2 0.02 0.01 -0.02 -0.04 1.69 1.65 2fqpB1 LYS 18 HD3 0.04 -0.02 -0.04 -0.04 1.68 1.61 2fqpB1 LYS 18 HE2 -0.02 -0.01 -0.08 -0.04 2.99 2.84 2fqpB1 LYS 18 HE3 -0.02 -0.00 -0.03 -0.04 2.99 2.90 2fqpB1 VAL 19 H 0.01 0.62 0.33 -0.55 8.24 8.65 2fqpB1 VAL 19 HA 0.07 0.45 1.24 -0.75 4.13 5.13 2fqpB1 VAL 19 HB 0.01 -0.16 0.21 -0.04 2.12 2.15 2fqpB1 VAL 19 HG13 0.04 0.01 -0.16 -0.04 0.97 0.82 2fqpB1 VAL 19 HG23 0.04 -0.01 -0.11 -0.04 0.95 0.83 2fqpB1 THR 20 H 0.08 0.71 0.41 -0.55 8.28 8.94 2fqpB1 THR 20 HA -0.13 0.18 1.08 -0.75 4.39 4.76 2fqpB1 THR 20 HB 0.04 -0.01 0.06 -0.04 4.32 4.36 2fqpB1 THR 20 HG23 -0.79 0.01 -0.32 -0.04 1.22 0.08 2fqpB1 GLU 21 H -0.17 0.66 0.36 -0.55 8.60 8.90 2fqpB1 GLU 21 HA -0.02 0.16 0.98 -0.75 4.29 4.65 2fqpB1 GLU 21 HB2 -0.06 -0.04 0.12 -0.04 2.09 2.07 2fqpB1 GLU 21 HB3 -0.14 -0.03 0.22 -0.04 1.99 2.00 2fqpB1 GLU 21 HG2 -0.07 0.05 -0.39 -0.04 2.34 1.89 2fqpB1 GLU 21 HG3 -0.02 0.01 -0.07 -0.04 2.34 2.22 2fqpB1 TRP 22 H -0.01 0.76 0.35 -0.55 7.97 8.52 2fqpB1 TRP 22 HA -0.28 0.23 0.92 -0.75 4.62 4.74 2fqpB1 TRP 22 HB2 -1.01 -0.01 0.12 -0.04 3.23 2.28 2fqpB1 TRP 22 HB3 -0.52 0.00 -0.15 -0.04 3.23 2.53 2fqpB1 TRP 22 HD1 -0.12 0.03 -0.15 -0.04 7.22 6.94 2fqpB1 TRP 22 HE1 -0.00 -0.03 -0.12 -0.04 10.20 10.01 2fqpB1 TRP 22 HE3 -0.54 -0.02 -0.31 -0.04 7.59 6.68 2fqpB1 TRP 22 HZ2 -0.19 -0.03 -0.08 -0.04 7.44 7.10 2fqpB1 TRP 22 HZ3 -0.23 0.12 -0.10 -0.04 7.13 6.88 2fqpB1 TRP 22 HH2 -0.20 0.06 -0.02 -0.04 7.19 6.99 2fqpB1 ARG 23 H -0.13 0.66 0.19 -0.55 8.46 8.63 2fqpB1 ARG 23 HA 0.13 0.19 0.92 -0.75 4.34 4.82 2fqpB1 ARG 23 HB2 -0.03 -0.04 -0.02 -0.04 1.90 1.76 2fqpB1 ARG 23 HB3 -0.06 0.02 0.21 -0.04 1.80 1.93 2fqpB1 ARG 23 HG2 0.03 -0.00 -0.20 -0.04 1.67 1.45 2fqpB1 ARG 23 HG3 0.05 0.01 -0.07 -0.04 1.67 1.62 2fqpB1 ARG 23 HD2 -0.03 0.00 -0.03 -0.04 3.22 3.12 2fqpB1 ARG 23 HD3 -0.00 -0.03 -0.07 -0.04 3.22 3.08 2fqpB1 PHE 24 H 0.47 0.92 0.34 -0.55 8.34 9.52 2fqpB1 PHE 24 HA 0.09 0.11 0.81 -0.75 4.62 4.87 2fqpB1 PHE 24 HB2 0.19 -0.08 0.19 -0.04 3.15 3.41 2fqpB1 PHE 24 HB3 0.08 0.12 -0.03 -0.04 3.06 3.19 2fqpB1 PHE 24 HD2 0.11 0.20 -0.24 -0.04 7.28 7.31 2fqpB1 PHE 24 HE2 -0.20 0.05 -0.25 -0.04 7.38 6.94 2fqpB1 PHE 24 HZ -0.15 -0.04 -0.20 -0.04 7.32 6.89 2fqpB1 PRO 25 HA 0.09 0.03 0.53 -0.51 4.44 4.59 2fqpB1 PRO 25 HB2 0.06 0.15 -0.11 -0.04 2.28 2.33 2fqpB1 PRO 25 HB3 0.05 -0.03 0.08 -0.04 2.02 2.08 2fqpB1 PRO 25 HG2 0.04 0.03 -0.07 -0.04 2.03 1.98 2fqpB1 PRO 25 HG3 0.02 0.01 0.04 -0.04 2.03 2.06 2fqpB1 PRO 25 HD2 0.07 -0.01 -0.06 -0.04 3.68 3.65 2fqpB1 PRO 25 HD3 0.01 0.24 0.22 -0.04 3.65 4.08 2fqpB1 PRO 26 HA 0.08 0.14 0.45 -0.51 4.44 4.61 2fqpB1 PRO 26 HB2 0.04 -0.03 0.01 -0.04 2.28 2.26 2fqpB1 PRO 26 HB3 0.05 0.06 0.05 -0.04 2.02 2.13 2fqpB1 PRO 26 HG2 0.04 0.02 -0.03 -0.04 2.03 2.02 2fqpB1 PRO 26 HG3 0.06 -0.05 -0.42 -0.04 2.03 1.58 2fqpB1 PRO 26 HD2 0.05 0.07 0.11 -0.04 3.68 3.88 2fqpB1 PRO 26 HD3 0.07 0.04 0.05 -0.04 3.65 3.76 2fqpB1 GLY 27 H 0.05 0.37 0.32 -0.55 8.43 8.62 2fqpB1 GLY 27 HA2 0.03 0.06 0.43 -0.51 4.01 4.01 2fqpB1 GLY 27 HA3 0.04 -0.03 0.46 -0.51 4.01 3.96 2fqpB1 GLY 28 H 0.14 0.45 -0.30 -0.55 8.43 8.19 2fqpB1 GLY 28 HA2 0.09 0.30 0.26 -0.51 4.01 4.15 2fqpB1 GLY 28 HA3 0.15 -0.03 0.07 -0.51 4.01 3.68 2fqpB1 GLU 29 H 0.07 0.58 0.34 -0.55 8.60 9.04 2fqpB1 GLU 29 HA 0.20 0.32 1.10 -0.75 4.29 5.16 2fqpB1 GLU 29 HB2 0.00 -0.20 0.05 -0.04 2.09 1.90 2fqpB1 GLU 29 HB3 0.03 0.07 -0.08 -0.04 1.99 1.97 2fqpB1 GLU 29 HG2 0.05 0.25 0.00 -0.04 2.34 2.60 2fqpB1 GLU 29 HG3 0.04 -0.06 -0.19 -0.04 2.34 2.09 2fqpB1 THR 30 H 0.06 0.55 0.32 -0.55 8.28 8.66 2fqpB1 THR 30 HA -0.00 0.11 0.69 -0.75 4.39 4.43 2fqpB1 THR 30 HB -0.41 0.03 0.07 -0.04 4.32 3.97 2fqpB1 THR 30 HG23 -0.52 0.01 -0.03 -0.04 1.22 0.64 2fqpB1 GLY 31 H 0.01 -0.02 -0.14 -0.55 8.43 7.73 2fqpB1 GLY 31 HA2 0.09 -0.04 0.36 -0.51 4.01 3.91 2fqpB1 GLY 31 HA3 0.13 0.22 0.70 -0.51 4.01 4.54 2fqpB1 TRP 32 H 0.38 0.07 0.10 -0.55 7.97 7.97 2fqpB1 TRP 32 HA 0.04 0.21 0.47 -0.75 4.62 4.59 2fqpB1 TRP 32 HB2 0.04 -0.03 0.11 -0.04 3.23 3.31 2fqpB1 TRP 32 HB3 0.02 0.03 -0.10 -0.04 3.23 3.14 2fqpB1 TRP 32 HD1 0.02 -0.01 0.02 -0.04 7.22 7.21 2fqpB1 TRP 32 HE1 0.01 0.00 -0.06 -0.04 10.20 10.12 2fqpB1 TRP 32 HE3 -0.02 0.06 -0.17 -0.04 7.59 7.42 2fqpB1 TRP 32 HZ2 0.00 -0.02 -0.19 -0.04 7.44 7.19 2fqpB1 TRP 32 HZ3 -0.00 0.07 -0.37 -0.04 7.13 6.79 2fqpB1 TRP 32 HH2 0.01 -0.06 -0.53 -0.04 7.19 6.56 2fqpB1 HIS 33 H -0.00 0.58 0.40 -0.55 8.41 8.84 2fqpB1 HIS 33 HA 0.13 0.06 0.44 -0.75 4.63 4.50 2fqpB1 HIS 33 HB2 -0.04 -0.04 0.04 -0.04 3.26 3.18 2fqpB1 HIS 33 HB3 0.05 0.13 -0.05 -0.04 3.20 3.29 2fqpB1 HIS 33 HD2 -0.60 -0.05 -0.32 -0.04 6.97 5.96 2fqpB1 HIS 33 HE1 -0.19 -0.16 -0.06 -0.04 7.75 7.29 2fqpB1 ARG 34 H 0.11 0.22 0.15 -0.55 8.46 8.39 2fqpB1 ARG 34 HA 0.01 0.31 1.03 -0.75 4.34 4.93 2fqpB1 ARG 34 HB2 0.06 -0.04 -0.04 -0.04 1.90 1.84 2fqpB1 ARG 34 HB3 0.05 -0.05 0.03 -0.04 1.80 1.79 2fqpB1 ARG 34 HG2 0.06 0.08 -0.26 -0.04 1.67 1.51 2fqpB1 ARG 34 HG3 0.05 0.10 -0.14 -0.04 1.67 1.64 2fqpB1 ARG 34 HD2 0.03 -0.04 -0.05 -0.04 3.22 3.12 2fqpB1 ARG 34 HD3 0.04 -0.05 -0.10 -0.04 3.22 3.07 2fqpB1 HIS 35 H 0.13 0.74 0.17 -0.55 8.41 8.91 2fqpB1 HIS 35 HA 0.04 0.03 0.56 -0.75 4.63 4.50 2fqpB1 HIS 35 HB2 0.03 0.02 0.23 -0.04 3.26 3.50 2fqpB1 HIS 35 HB3 0.05 0.01 -0.00 -0.04 3.20 3.22 2fqpB1 HIS 35 HD2 -0.41 -0.01 -0.08 -0.04 6.97 6.42 2fqpB1 HIS 35 HE1 0.38 -0.00 -0.16 -0.04 7.75 7.92 2fqpB1 SER 36 H 0.06 0.17 0.14 -0.55 8.46 8.28 2fqpB1 SER 36 HA 0.07 0.15 0.56 -0.75 4.49 4.52 2fqpB1 SER 36 HB2 0.05 0.01 0.09 -0.04 3.95 4.06 2fqpB1 SER 36 HB3 0.04 0.04 0.04 -0.04 3.93 4.01 2fqpB1 ASP 38 HA 0.11 -0.06 0.35 -0.75 4.63 4.28 2fqpB1 ASP 38 HB2 0.06 0.04 0.15 -0.04 2.71 2.93 2fqpB1 ASP 38 HB3 0.03 0.02 0.02 -0.04 2.70 2.73 2fqpB1 TYR 39 H -0.09 0.66 0.37 -0.55 8.29 8.68 2fqpB1 TYR 39 HA 0.04 0.24 1.15 -0.75 4.56 5.24 2fqpB1 TYR 39 HB2 0.07 -0.00 -0.11 -0.04 3.06 2.98 2fqpB1 TYR 39 HB3 0.10 -0.01 -0.23 -0.04 2.98 2.81 2fqpB1 TYR 39 HD2 -0.04 0.01 -0.30 -0.04 7.15 6.78 2fqpB1 TYR 39 HE2 -0.27 0.04 -0.18 -0.04 6.85 6.39 2fqpB1 VAL 40 H 0.14 0.63 0.40 -0.55 8.24 8.86 2fqpB1 VAL 40 HA -0.16 0.25 1.17 -0.75 4.13 4.64 2fqpB1 VAL 40 HB 0.02 -0.06 0.18 -0.04 2.12 2.23 2fqpB1 VAL 40 HG13 -0.05 0.01 -0.14 -0.04 0.97 0.75 2fqpB1 VAL 40 HG23 -0.01 -0.00 -0.10 -0.04 0.95 0.79 2fqpB1 VAL 41 H -0.42 0.73 0.38 -0.55 8.24 8.37 2fqpB1 VAL 41 HA -0.01 0.25 1.07 -0.75 4.13 4.69 2fqpB1 VAL 41 HB -1.54 -0.01 0.11 -0.04 2.12 0.65 2fqpB1 VAL 41 HG13 -0.37 -0.00 -0.22 -0.04 0.97 0.34 2fqpB1 VAL 41 HG23 -0.14 -0.01 -0.18 -0.04 0.95 0.58 2fqpB1 VAL 42 H 0.08 0.71 0.28 -0.55 8.24 8.76 2fqpB1 VAL 42 HA -0.01 0.22 0.84 -0.75 4.13 4.42 2fqpB1 VAL 42 HB 0.07 -0.07 0.20 -0.04 2.12 2.28 2fqpB1 VAL 42 HG13 0.04 0.02 -0.09 -0.04 0.97 0.89 2fqpB1 VAL 42 HG23 0.02 -0.01 -0.10 -0.04 0.95 0.82 2fqpB1 PRO 43 HA 0.21 0.15 0.49 -0.51 4.44 4.78 2fqpB1 PRO 43 HB2 0.08 -0.02 -0.37 -0.04 2.28 1.93 2fqpB1 PRO 43 HB3 0.19 0.15 -0.10 -0.04 2.02 2.22 2fqpB1 PRO 43 HG2 0.17 0.09 0.06 -0.04 2.03 2.31 2fqpB1 PRO 43 HG3 0.16 -0.02 -0.07 -0.04 2.03 2.06 2fqpB1 PRO 43 HD2 0.06 -0.02 -0.09 -0.04 3.68 3.59 2fqpB1 PRO 43 HD3 -0.02 0.27 -0.16 -0.04 3.65 3.70 2fqpB1 THR 45 HA -0.17 -0.07 0.32 -0.75 4.39 3.71 2fqpB1 THR 45 HB -1.67 -0.01 0.04 -0.04 4.32 2.65 2fqpB1 THR 45 HG23 -0.20 0.06 -0.09 -0.04 1.22 0.94 2fqpB1 THR 46 H -0.05 0.10 0.15 -0.55 8.28 7.94 2fqpB1 THR 46 HA 0.07 0.20 0.79 -0.75 4.39 4.69 2fqpB1 THR 46 HB 0.02 -0.02 0.20 -0.04 4.32 4.47 2fqpB1 THR 46 HG23 0.04 0.04 -0.03 -0.04 1.22 1.22 2fqpB1 GLY 47 H 0.20 0.60 0.30 -0.55 8.43 8.98 2fqpB1 GLY 47 HA2 0.10 -0.02 0.36 -0.51 4.01 3.94 2fqpB1 GLY 47 HA3 0.26 0.12 0.49 -0.51 4.01 4.37 2fqpB1 PRO 48 HA -0.09 0.32 0.85 -0.51 4.44 5.00 2fqpB1 PRO 48 HB2 -0.10 0.03 -0.12 -0.04 2.28 2.06 2fqpB1 PRO 48 HB3 -0.05 -0.02 0.01 -0.04 2.02 1.91 2fqpB1 PRO 48 HG2 -0.06 0.01 0.04 -0.04 2.03 1.98 2fqpB1 PRO 48 HG3 -0.03 0.03 0.02 -0.04 2.03 2.01 2fqpB1 PRO 48 HD2 0.05 0.12 0.23 -0.04 3.68 4.04 2fqpB1 PRO 48 HD3 0.02 0.10 0.16 -0.04 3.65 3.88 2fqpB1 LEU 49 H -0.22 0.65 0.41 -0.55 8.37 8.67 2fqpB1 LEU 49 HA -0.40 0.23 0.87 -0.75 4.35 4.29 2fqpB1 LEU 49 HB2 -0.30 -0.05 0.06 -0.04 1.64 1.31 2fqpB1 LEU 49 HB3 -0.37 0.02 -0.05 -0.04 1.64 1.20 2fqpB1 LEU 49 HG -0.93 0.02 -0.28 -0.04 1.64 0.40 2fqpB1 LEU 49 HD13 -0.30 -0.02 -0.15 -0.04 0.93 0.41 2fqpB1 LEU 49 HD23 -1.11 0.02 -0.08 -0.04 0.89 -0.32 2fqpB1 LEU 50 H -0.24 0.70 0.32 -0.55 8.37 8.60 2fqpB1 LEU 50 HA -0.14 0.17 0.93 -0.75 4.35 4.56 2fqpB1 LEU 50 HB2 -0.11 -0.02 0.01 -0.04 1.64 1.48 2fqpB1 LEU 50 HB3 -0.13 0.03 0.13 -0.04 1.64 1.62 2fqpB1 LEU 50 HG -0.11 -0.03 -0.25 -0.04 1.64 1.20 2fqpB1 LEU 50 HD13 -0.07 0.01 -0.13 -0.04 0.93 0.70 2fqpB1 LEU 50 HD23 -0.06 -0.00 -0.08 -0.04 0.89 0.71 2fqpB1 LEU 51 H -0.14 0.87 0.38 -0.55 8.37 8.94 2fqpB1 LEU 51 HA -0.28 0.28 1.02 -0.75 4.35 4.61 2fqpB1 LEU 51 HB2 -0.11 -0.01 0.17 -0.04 1.64 1.65 2fqpB1 LEU 51 HB3 -0.14 0.01 -0.06 -0.04 1.64 1.40 2fqpB1 LEU 51 HG -0.23 -0.04 -0.43 -0.04 1.64 0.90 2fqpB1 LEU 51 HD13 -0.13 0.04 -0.12 -0.04 0.93 0.68 2fqpB1 LEU 51 HD23 -0.21 -0.01 -0.15 -0.04 0.89 0.48 2fqpB1 GLU 52 H -0.35 0.67 0.29 -0.55 8.60 8.67 2fqpB1 GLU 52 HA -0.07 0.07 0.76 -0.75 4.29 4.29 2fqpB1 GLU 52 HB2 -0.64 -0.11 0.17 -0.04 2.09 1.47 2fqpB1 GLU 52 HB3 0.04 0.02 0.01 -0.04 1.99 2.02 2fqpB1 GLU 52 HG2 -0.18 0.05 -0.07 -0.04 2.34 2.10 2fqpB1 GLU 52 HG3 -0.08 0.00 -0.03 -0.04 2.34 2.19 2fqpB1 THR 53 H 0.08 0.37 0.17 -0.55 8.28 8.35 2fqpB1 THR 53 HA 0.17 0.30 0.94 -0.75 4.39 5.04 2fqpB1 THR 53 HB 0.08 0.04 0.15 -0.04 4.32 4.55 2fqpB1 THR 53 HG23 -0.01 0.06 -0.29 -0.04 1.22 0.94 2fqpB1 PRO 54 HA 0.13 0.09 0.58 -0.51 4.44 4.73 2fqpB1 PRO 54 HB2 0.06 0.02 0.01 -0.04 2.28 2.33 2fqpB1 PRO 54 HB3 0.05 0.02 0.12 -0.04 2.02 2.16 2fqpB1 PRO 54 HG2 0.10 0.05 0.13 -0.04 2.03 2.26 2fqpB1 PRO 54 HG3 0.15 0.02 0.07 -0.04 2.03 2.23 2fqpB1 PRO 54 HD2 0.12 0.06 0.28 -0.04 3.68 4.09 2fqpB1 PRO 54 HD3 0.29 0.47 0.33 -0.04 3.65 4.69 2fqpB1 GLU 55 H 0.07 0.10 -0.28 -0.55 8.60 7.95 2fqpB1 GLU 55 HA 0.03 0.18 0.82 -0.75 4.29 4.58 2fqpB1 GLU 55 HB2 0.03 0.03 -0.00 -0.04 2.09 2.11 2fqpB1 GLU 55 HB3 0.02 0.00 0.14 -0.04 1.99 2.11 2fqpB1 GLU 55 HG2 0.01 0.00 0.00 -0.04 2.34 2.32 2fqpB1 GLU 55 HG3 0.02 0.04 -0.07 -0.04 2.34 2.29 2fqpB1 GLY 56 H 0.09 0.44 -0.27 -0.55 8.43 8.14 2fqpB1 GLY 56 HA2 0.07 0.01 0.29 -0.51 4.01 3.87 2fqpB1 GLY 56 HA3 0.03 0.17 0.82 -0.51 4.01 4.52 2fqpB1 SER 57 H 0.02 0.10 0.17 -0.55 8.46 8.21 2fqpB1 SER 57 HA -0.02 0.15 0.58 -0.75 4.49 4.45 2fqpB1 SER 57 HB2 -0.01 -0.02 0.15 -0.04 3.95 4.03 2fqpB1 SER 57 HB3 -0.03 0.02 -0.04 -0.04 3.93 3.84 2fqpB1 VAL 58 H -0.06 0.68 0.38 -0.55 8.24 8.68 2fqpB1 VAL 58 HA -0.04 0.12 0.85 -0.75 4.13 4.30 2fqpB1 VAL 58 HB -0.05 0.01 0.11 -0.04 2.12 2.15 2fqpB1 VAL 58 HG13 -0.06 -0.01 -0.18 -0.04 0.97 0.68 2fqpB1 VAL 58 HG23 -0.02 0.02 -0.26 -0.04 0.95 0.65 2fqpB1 THR 59 H -0.06 0.18 0.15 -0.55 8.28 8.00 2fqpB1 THR 59 HA -0.10 0.32 1.10 -0.75 4.39 4.96 2fqpB1 THR 59 HB -0.06 -0.03 0.12 -0.04 4.32 4.31 2fqpB1 THR 59 HG23 -0.07 0.00 -0.13 -0.04 1.22 0.98 2fqpB1 SER 60 H -0.13 0.75 0.37 -0.55 8.46 8.91 2fqpB1 SER 60 HA -0.10 0.15 0.97 -0.75 4.49 4.76 2fqpB1 SER 60 HB2 -0.15 -0.01 0.01 -0.04 3.95 3.77 2fqpB1 SER 60 HB3 -0.15 0.07 -0.13 -0.04 3.93 3.67 2fqpB1 GLN 61 H -0.08 0.16 0.13 -0.55 8.47 8.14 2fqpB1 GLN 61 HA -0.03 0.11 0.65 -0.75 4.36 4.33 2fqpB1 GLN 61 HB2 -0.03 -0.02 0.03 -0.04 2.15 2.08 2fqpB1 GLN 61 HB3 -0.05 -0.02 0.14 -0.04 2.02 2.06 2fqpB1 GLN 61 HG2 -0.01 -0.04 -0.09 -0.04 2.40 2.21 2fqpB1 GLN 61 HG3 0.00 0.07 -0.42 -0.04 2.39 2.00 2fqpB1 GLN 61 HE21 0.04 -0.08 -0.08 -0.04 6.97 6.81 2fqpB1 GLN 61 HE22 0.04 0.29 -0.03 -0.04 7.69 7.96 2fqpB1 LEU 62 H 0.04 0.65 0.31 -0.55 8.37 8.83 2fqpB1 LEU 62 HA 0.07 0.13 0.80 -0.75 4.35 4.59 2fqpB1 LEU 62 HB2 0.28 0.15 0.12 -0.04 1.64 2.15 2fqpB1 LEU 62 HB3 0.29 0.08 -0.05 -0.04 1.64 1.92 2fqpB1 LEU 62 HG 0.23 0.03 -0.01 -0.04 1.64 1.86 2fqpB1 LEU 62 HD13 -0.07 -0.02 -0.37 -0.04 0.93 0.43 2fqpB1 LEU 62 HD23 0.12 -0.01 -0.12 -0.04 0.89 0.84 2fqpB1 THR 63 H 0.10 0.31 0.14 -0.55 8.28 8.28 2fqpB1 THR 63 HA 0.05 0.05 0.91 -0.75 4.39 4.64 2fqpB1 THR 63 HB 0.04 0.01 0.07 -0.04 4.32 4.40 2fqpB1 THR 63 HG23 0.02 0.04 -0.06 -0.04 1.22 1.18 2fqpB1 ARG 64 H 0.02 0.04 -0.05 -0.55 8.46 7.92 2fqpB1 ARG 64 HA 0.01 0.19 0.08 -0.75 4.34 3.88 2fqpB1 ARG 64 HB2 -0.02 -0.09 -0.00 -0.04 1.90 1.75 2fqpB1 ARG 64 HB3 0.00 -0.06 0.07 -0.04 1.80 1.77 2fqpB1 ARG 64 HG2 0.00 -0.02 -0.13 -0.04 1.67 1.48 2fqpB1 ARG 64 HG3 -0.02 0.17 0.36 -0.04 1.67 2.14 2fqpB1 ARG 64 HD2 -0.03 -0.05 0.08 -0.04 3.22 3.18 2fqpB1 ARG 64 HD3 -0.01 -0.05 0.01 -0.04 3.22 3.12 2fqpB1 GLY 65 H 0.03 0.69 0.22 -0.55 8.43 8.82 2fqpB1 GLY 65 HA2 0.02 -0.01 0.34 -0.51 4.01 3.85 2fqpB1 GLY 65 HA3 0.02 0.04 0.40 -0.51 4.01 3.95 2fqpB1 VAL 66 H 0.05 0.57 -0.25 -0.55 8.24 8.06 2fqpB1 VAL 66 HA 0.04 0.07 0.92 -0.75 4.13 4.40 2fqpB1 VAL 66 HB 0.07 -0.01 0.17 -0.04 2.12 2.31 2fqpB1 VAL 66 HG13 0.05 0.00 -0.06 -0.04 0.97 0.92 2fqpB1 VAL 66 HG23 0.03 0.02 -0.16 -0.04 0.95 0.80 2fqpB1 SER 67 H 0.03 0.11 0.16 -0.55 8.46 8.21 2fqpB1 SER 67 HA -0.03 0.32 0.60 -0.75 4.49 4.63 2fqpB1 SER 67 HB2 -0.04 0.03 0.09 -0.04 3.95 3.98 2fqpB1 SER 67 HB3 0.00 -0.04 0.09 -0.04 3.93 3.94 2fqpB1 TYR 68 H -0.29 0.48 0.45 -0.55 8.29 8.38 2fqpB1 TYR 68 HA -0.05 0.09 0.61 -0.75 4.56 4.46 2fqpB1 TYR 68 HB2 -0.08 -0.01 0.16 -0.04 3.06 3.09 2fqpB1 TYR 68 HB3 -0.05 0.11 -0.02 -0.04 2.98 2.98 2fqpB1 TYR 68 HD2 -0.10 0.13 -0.23 -0.04 7.15 6.91 2fqpB1 TYR 68 HE2 -0.10 -0.01 -0.10 -0.04 6.85 6.60 2fqpB1 THR 69 H 0.07 0.23 0.25 -0.55 8.28 8.28 2fqpB1 THR 69 HA -0.22 0.25 1.21 -0.75 4.39 4.88 2fqpB1 THR 69 HB -0.06 -0.06 -0.07 -0.04 4.32 4.08 2fqpB1 THR 69 HG23 -0.03 -0.02 -0.01 -0.04 1.22 1.12 2fqpB1 ARG 70 H -0.55 0.65 0.39 -0.55 8.46 8.41 2fqpB1 ARG 70 HA -0.17 0.13 0.57 -0.75 4.34 4.13 2fqpB1 ARG 70 HB2 -1.17 -0.04 -0.01 -0.04 1.90 0.65 2fqpB1 ARG 70 HB3 -0.22 0.05 0.08 -0.04 1.80 1.67 2fqpB1 ARG 70 HG2 -0.07 0.11 0.09 -0.04 1.67 1.76 2fqpB1 ARG 70 HG3 -0.03 -0.09 -0.57 -0.04 1.67 0.93 2fqpB1 ARG 70 HD2 0.08 -0.01 -0.11 -0.04 3.22 3.15 2fqpB1 ARG 70 HD3 0.09 -0.03 -0.12 -0.04 3.22 3.12 2fqpB1 PRO 71 HA -0.00 0.07 0.56 -0.51 4.44 4.56 2fqpB1 PRO 71 HB2 0.02 0.21 0.04 -0.04 2.28 2.50 2fqpB1 PRO 71 HB3 -0.01 -0.02 0.07 -0.04 2.02 2.02 2fqpB1 PRO 71 HG2 0.00 0.07 -0.02 -0.04 2.03 2.05 2fqpB1 PRO 71 HG3 -0.02 0.02 0.06 -0.04 2.03 2.04 2fqpB1 PRO 71 HD2 -0.05 0.07 0.16 -0.04 3.68 3.82 2fqpB1 PRO 71 HD3 -0.07 0.13 0.22 -0.04 3.65 3.89 2fqpB1 GLU 72 H 0.07 0.14 0.14 -0.55 8.60 8.40 2fqpB1 GLU 72 HA 0.16 -0.01 0.32 -0.75 4.29 4.01 2fqpB1 GLU 72 HB2 0.09 0.19 -0.65 -0.04 2.09 1.68 2fqpB1 GLU 72 HB3 0.06 -0.09 0.02 -0.04 1.99 1.93 2fqpB1 GLU 72 HG2 0.06 -0.05 -0.23 -0.04 2.34 2.08 2fqpB1 GLU 72 HG3 0.09 -0.06 0.02 -0.04 2.34 2.35 2fqpB1 GLY 73 H 0.13 0.62 0.28 -0.55 8.43 8.91 2fqpB1 GLY 73 HA2 0.06 -0.01 0.30 -0.51 4.01 3.86 2fqpB1 GLY 73 HA3 0.05 0.12 0.59 -0.51 4.01 4.26 2fqpB1 VAL 74 H 0.10 0.37 -0.13 -0.55 8.24 8.02 2fqpB1 VAL 74 HA -0.00 0.02 0.50 -0.75 4.13 3.89 2fqpB1 VAL 74 HB 0.00 -0.06 0.10 -0.04 2.12 2.12 2fqpB1 VAL 74 HG13 -0.31 -0.01 -0.21 -0.04 0.97 0.40 2fqpB1 VAL 74 HG23 0.02 0.07 0.02 -0.04 0.95 1.01 2fqpB1 GLU 75 H -0.00 0.16 0.26 -0.55 8.60 8.48 2fqpB1 GLU 75 HA -0.04 0.30 1.11 -0.75 4.29 4.90 2fqpB1 GLU 75 HB2 0.06 0.07 -0.01 -0.04 2.09 2.18 2fqpB1 GLU 75 HB3 0.13 -0.07 0.17 -0.04 1.99 2.19 2fqpB1 GLU 75 HG2 0.37 -0.04 -0.13 -0.04 2.34 2.51 2fqpB1 GLU 75 HG3 0.16 0.10 -0.13 -0.04 2.34 2.43 2fqpB1 HIS 76 H -0.06 0.61 0.36 -0.55 8.41 8.78 2fqpB1 HIS 76 HA -0.54 0.19 0.67 -0.75 4.63 4.20 2fqpB1 HIS 76 HB2 -0.33 0.04 0.00 -0.04 3.26 2.94 2fqpB1 HIS 76 HB3 -0.13 0.07 -0.17 -0.04 3.20 2.93 2fqpB1 HIS 76 HD2 -0.92 0.00 -0.16 -0.04 6.97 5.86 2fqpB1 HIS 76 HE1 0.09 -0.00 -0.18 -0.04 7.75 7.62 2fqpB1 ASN 77 H -1.12 0.56 0.32 -0.55 8.53 7.75 2fqpB1 ASN 77 HA -0.42 0.26 0.50 -0.75 4.76 4.35 2fqpB1 ASN 77 HB2 -1.66 -0.03 -0.08 -0.04 2.88 1.07 2fqpB1 ASN 77 HB3 -1.04 -0.03 0.10 -0.04 2.79 1.78 2fqpB1 ASN 77 HD21 -0.08 0.07 -0.09 -0.04 7.03 6.89 2fqpB1 ASN 77 HD22 -0.23 -0.01 -0.07 -0.04 7.74 7.39 2fqpB1 VAL 78 H -0.18 0.18 0.11 -0.55 8.24 7.80 2fqpB1 VAL 78 HA -0.31 0.29 0.97 -0.75 4.13 4.33 2fqpB1 VAL 78 HB -0.01 -0.05 0.04 -0.04 2.12 2.06 2fqpB1 VAL 78 HG13 -0.23 0.02 -0.20 -0.04 0.97 0.52 2fqpB1 VAL 78 HG23 -0.58 0.01 -0.21 -0.04 0.95 0.13 2fqpB1 ILE 79 H -0.21 0.75 0.41 -0.55 8.25 8.64 2fqpB1 ILE 79 HA 0.04 0.35 0.99 -0.75 4.18 4.81 2fqpB1 ILE 79 HB -0.11 -0.06 0.06 -0.04 1.89 1.73 2fqpB1 ILE 79 HG12 -0.03 0.10 -0.16 -0.04 1.49 1.36 2fqpB1 ILE 79 HG13 -0.11 -0.17 -0.57 -0.04 1.21 0.32 2fqpB1 ILE 79 HG23 -0.03 0.03 -0.30 -0.04 0.93 0.59 2fqpB1 ILE 79 HD13 -0.08 -0.02 -0.14 -0.04 0.88 0.60 2fqpB1 ASN 80 H 0.04 0.72 0.14 -0.55 8.53 8.88 2fqpB1 ASN 80 HA -0.33 0.17 0.86 -0.75 4.76 4.71 2fqpB1 ASN 80 HB2 -0.18 -0.02 0.04 -0.04 2.88 2.68 2fqpB1 ASN 80 HB3 0.12 0.02 0.23 -0.04 2.79 3.11 2fqpB1 ASN 80 HD21 0.15 0.60 -0.03 -0.04 7.03 7.71 2fqpB1 ASN 80 HD22 0.20 0.21 -0.41 -0.04 7.74 7.69 2fqpB1 PRO 81 HA -0.03 0.13 0.42 -0.51 4.44 4.44 2fqpB1 PRO 81 HB2 -0.05 -0.01 0.09 -0.04 2.28 2.27 2fqpB1 PRO 81 HB3 -0.07 -0.01 -0.01 -0.04 2.02 1.89 2fqpB1 PRO 81 HG2 -0.09 0.04 -0.17 -0.04 2.03 1.77 2fqpB1 PRO 81 HG3 -0.13 -0.05 -0.22 -0.04 2.03 1.59 2fqpB1 PRO 81 HD2 -0.22 0.33 0.23 -0.04 3.68 3.98 2fqpB1 PRO 81 HD3 -0.23 0.21 0.32 -0.04 3.65 3.91 2fqpB1 SER 82 H -0.02 0.11 -0.46 -0.55 8.46 7.54 2fqpB1 SER 82 HA 0.01 0.21 0.98 -0.75 4.49 4.93 2fqpB1 SER 82 HB2 0.06 0.14 0.00 -0.04 3.95 4.12 2fqpB1 SER 82 HB3 0.05 -0.15 0.14 -0.04 3.93 3.92 2fqpB1 ASP 83 H 0.03 0.13 0.15 -0.55 8.40 8.16 2fqpB1 ASP 83 HA 0.03 0.20 0.72 -0.75 4.63 4.82 2fqpB1 ASP 83 HB2 0.02 0.00 0.19 -0.04 2.71 2.89 2fqpB1 ASP 83 HB3 0.02 0.02 0.06 -0.04 2.70 2.76 2fqpB1 THR 84 H 0.06 0.09 -0.24 -0.55 8.28 7.64 2fqpB1 THR 84 HA 0.05 0.17 0.89 -0.75 4.39 4.74 2fqpB1 THR 84 HB 0.05 0.03 0.11 -0.04 4.32 4.47 2fqpB1 THR 84 HG23 0.03 -0.02 -0.13 -0.04 1.22 1.06 2fqpB1 GLU 85 H 0.06 0.05 0.12 -0.55 8.60 8.29 2fqpB1 GLU 85 HA 0.14 0.33 0.53 -0.75 4.29 4.54 2fqpB1 GLU 85 HB2 0.06 -0.04 0.09 -0.04 2.09 2.16 2fqpB1 GLU 85 HB3 0.05 -0.07 0.03 -0.04 1.99 1.96 2fqpB1 GLU 85 HG2 0.10 -0.01 -0.26 -0.04 2.34 2.13 2fqpB1 GLU 85 HG3 0.11 0.15 -0.16 -0.04 2.34 2.40 2fqpB1 PHE 86 H 0.31 0.54 0.30 -0.55 8.34 8.94 2fqpB1 PHE 86 HA 0.08 0.15 0.88 -0.75 4.62 4.98 2fqpB1 PHE 86 HB2 0.00 0.04 -0.15 -0.04 3.15 3.00 2fqpB1 PHE 86 HB3 -0.02 -0.06 0.03 -0.04 3.06 2.97 2fqpB1 PHE 86 HD2 0.07 -0.04 -0.34 -0.04 7.28 6.93 2fqpB1 PHE 86 HE2 0.17 -0.08 -0.37 -0.04 7.38 7.05 2fqpB1 PHE 86 HZ 0.04 -0.03 -0.15 -0.04 7.32 7.15 2fqpB1 VAL 87 H -0.46 0.28 0.17 -0.55 8.24 7.67 2fqpB1 VAL 87 HA 0.24 0.40 1.12 -0.75 4.13 5.13 2fqpB1 VAL 87 HB -0.04 0.00 0.03 -0.04 2.12 2.07 2fqpB1 VAL 87 HG13 0.04 -0.00 -0.16 -0.04 0.97 0.80 2fqpB1 VAL 87 HG23 0.03 -0.02 -0.24 -0.04 0.95 0.68 2fqpB1 PHE 88 H 0.08 0.54 0.33 -0.55 8.34 8.73 2fqpB1 PHE 88 HA 0.10 0.17 0.54 -0.75 4.62 4.68 2fqpB1 PHE 88 HB2 0.17 0.00 -0.11 -0.04 3.15 3.17 2fqpB1 PHE 88 HB3 0.30 0.07 -0.05 -0.04 3.06 3.35 2fqpB1 PHE 88 HD2 0.35 0.03 -0.40 -0.04 7.28 7.22 2fqpB1 PHE 88 HE2 0.08 -0.01 -0.19 -0.04 7.38 7.22 2fqpB1 PHE 88 HZ -0.17 -0.01 -0.15 -0.04 7.32 6.95 2fqpB1 VAL 89 H 0.29 0.70 0.31 -0.55 8.24 8.99 2fqpB1 VAL 89 HA 0.19 0.20 1.03 -0.75 4.13 4.80 2fqpB1 VAL 89 HB 0.12 0.02 0.19 -0.04 2.12 2.42 2fqpB1 VAL 89 HG13 0.08 -0.02 -0.20 -0.04 0.97 0.79 2fqpB1 VAL 89 HG23 0.06 -0.01 -0.08 -0.04 0.95 0.89 2fqpB1 GLU 90 H 0.28 0.76 0.36 -0.55 8.60 9.46 2fqpB1 GLU 90 HA 0.30 0.29 1.07 -0.75 4.29 5.19 2fqpB1 GLU 90 HB2 0.73 -0.01 -0.07 -0.04 2.09 2.70 2fqpB1 GLU 90 HB3 0.46 -0.04 0.18 -0.04 1.99 2.56 2fqpB1 GLU 90 HG2 0.27 -0.04 -0.17 -0.04 2.34 2.36 2fqpB1 GLU 90 HG3 0.41 0.06 -0.08 -0.04 2.34 2.69 2fqpB1 ILE 91 H 0.17 0.84 0.36 -0.55 8.25 9.07 2fqpB1 ILE 91 HA 0.11 0.17 1.01 -0.75 4.18 4.71 2fqpB1 ILE 91 HB 0.08 -0.04 0.21 -0.04 1.89 2.10 2fqpB1 ILE 91 HG12 0.05 -0.02 -0.08 -0.04 1.49 1.40 2fqpB1 ILE 91 HG13 0.08 -0.01 -0.28 -0.04 1.21 0.96 2fqpB1 ILE 91 HG23 0.06 -0.01 -0.17 -0.04 0.93 0.77 2fqpB1 ILE 91 HD13 0.06 0.04 -0.13 -0.04 0.88 0.81 2fqpB1 GLU 92 H 0.12 0.73 0.30 -0.55 8.60 9.21 2fqpB1 GLU 92 HA 0.20 0.19 0.91 -0.75 4.29 4.84 2fqpB1 GLU 92 HB2 0.10 -0.08 0.19 -0.04 2.09 2.26 2fqpB1 GLU 92 HB3 0.12 0.08 -0.02 -0.04 1.99 2.14 2fqpB1 GLU 92 HG2 0.17 0.02 -0.07 -0.04 2.34 2.42 2fqpB1 GLU 92 HG3 0.16 -0.01 -0.05 -0.04 2.34 2.40 2fqpB1 ILE 93 H 0.12 0.79 0.38 -0.55 8.25 8.99 2fqpB1 ILE 93 HA 0.06 0.08 0.86 -0.75 4.18 4.43 2fqpB1 ILE 93 HB 0.06 0.06 0.17 -0.04 1.89 2.14 2fqpB1 ILE 93 HG12 0.08 0.09 -0.01 -0.04 1.49 1.61 2fqpB1 ILE 93 HG13 0.04 -0.06 -0.07 -0.04 1.21 1.08 2fqpB1 ILE 93 HG23 0.04 0.04 -0.08 -0.04 0.93 0.88 2fqpB1 ILE 93 HD13 0.05 -0.03 -0.17 -0.04 0.88 0.69 2fqpB1 LYS 94 H 0.04 0.53 0.13 -0.55 8.42 8.57 2fqpB1 LYS 94 HA 0.04 0.12 0.20 -0.75 4.32 3.93 2fqpB1 LYS 94 HB2 0.03 0.10 -0.10 -0.04 1.87 1.85 2fqpB1 LYS 94 HB3 0.03 -0.02 -0.03 -0.04 1.79 1.73 2fqpB1 LYS 94 HG2 0.04 -0.02 -0.25 -0.04 1.46 1.19 2fqpB1 LYS 94 HG3 0.04 -0.05 -0.41 -0.04 1.46 1.00 2fqpB1 LYS 94 HD2 0.02 0.05 -0.40 -0.04 1.69 1.32 2fqpB1 LYS 94 HD3 0.02 -0.04 -0.14 -0.04 1.68 1.48 2fqpB1 LYS 94 HE2 0.03 -0.06 -0.19 -0.04 2.99 2.73 2fqpB1 LYS 94 HE3 0.03 -0.08 -0.55 -0.04 2.99 2.35