============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. PHE 4 1.000 34.844 109.955 49.410 -99.200 -91.000 PHE 7 1.000 28.901 117.091 47.510 -99.200 -91.000 PHE 25 1.000 37.293 105.423 47.516 -99.200 -91.000 TRP 32 1.040 30.730 112.857 49.161 -99.200 -91.000 TRP6 32 1.020 31.023 111.868 47.030 -99.200 -91.000 TYR 42 0.840 19.028 115.884 52.415 -99.200 -91.000 TYR 58 0.840 32.191 109.741 35.402 -99.200 -91.000 TRP 82 1.040 7.898 108.570 56.003 -99.200 -91.000 TRP6 82 1.020 7.466 110.733 56.828 -99.200 -91.000 TYR 85 0.840 14.977 105.427 47.314 -99.200 -91.000 PHE 95 1.000 36.794 107.028 20.062 -99.200 -91.000 TYR 129 0.840 1.785 122.709 32.925 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bq5B1 ALA 1 HA 0.02 0.00 0.19 -0.75 4.34 3.80 2bq5B1 ALA 1 HB3 0.03 -0.03 -0.00 -0.04 1.41 1.36 2bq5B1 SER 2 H 0.04 -0.11 0.14 -0.55 8.46 7.98 2bq5B1 SER 2 HA 0.03 -0.00 0.28 -0.75 4.49 4.04 2bq5B1 SER 2 HB2 0.02 0.21 0.54 -0.04 3.95 4.68 2bq5B1 SER 2 HB3 0.02 -0.01 0.02 -0.04 3.93 3.92 2bq5B1 ASN 3 H 0.07 0.02 0.15 -0.55 8.53 8.23 2bq5B1 ASN 3 HA 0.09 0.22 0.52 -0.75 4.76 4.84 2bq5B1 ASN 3 HB2 0.13 0.05 0.05 -0.04 2.88 3.07 2bq5B1 ASN 3 HB3 0.06 0.03 0.07 -0.04 2.79 2.91 2bq5B1 ASN 3 HD21 0.08 0.05 0.02 -0.04 7.03 7.14 2bq5B1 ASN 3 HD22 0.13 0.06 -0.06 -0.04 7.74 7.83 2bq5B1 PHE 4 H 0.17 0.07 -0.16 -0.55 8.34 7.87 2bq5B1 PHE 4 HA 0.19 0.11 0.45 -0.75 4.62 4.62 2bq5B1 PHE 4 HB2 -0.25 -0.04 0.10 -0.04 3.15 2.92 2bq5B1 PHE 4 HB3 -0.24 0.00 0.18 -0.04 3.06 2.96 2bq5B1 PHE 4 HD2 -0.52 0.04 -0.03 -0.04 7.28 6.73 2bq5B1 PHE 4 HE2 -1.49 -0.00 -0.17 -0.04 7.38 5.68 2bq5B1 PHE 4 HZ -0.50 0.07 0.23 -0.04 7.32 7.08 2bq5B1 THR 5 H 0.42 0.59 0.35 -0.55 8.28 9.10 2bq5B1 THR 5 HA 0.00 0.15 0.99 -0.75 4.39 4.78 2bq5B1 THR 5 HB 0.09 -0.08 0.13 -0.04 4.32 4.42 2bq5B1 THR 5 HG23 0.06 -0.02 -0.27 -0.04 1.22 0.94 2bq5B1 GLN 6 H 0.11 0.06 0.20 -0.55 8.47 8.28 2bq5B1 GLN 6 HA 0.34 0.17 0.66 -0.75 4.36 4.78 2bq5B1 GLN 6 HB2 0.06 -0.03 0.20 -0.04 2.15 2.34 2bq5B1 GLN 6 HB3 0.06 -0.05 0.16 -0.04 2.02 2.15 2bq5B1 GLN 6 HG2 0.02 -0.01 -0.21 -0.04 2.40 2.16 2bq5B1 GLN 6 HG3 0.01 0.13 -0.10 -0.04 2.39 2.38 2bq5B1 GLN 6 HE21 0.00 -0.01 -0.03 -0.04 6.97 6.89 2bq5B1 GLN 6 HE22 0.02 -0.01 -0.02 -0.04 7.69 7.64 2bq5B1 PHE 7 H -0.12 0.59 0.38 -0.55 8.34 8.65 2bq5B1 PHE 7 HA -0.02 0.07 0.45 -0.75 4.62 4.36 2bq5B1 PHE 7 HB2 -0.08 -0.08 0.12 -0.04 3.15 3.07 2bq5B1 PHE 7 HB3 -0.04 0.16 -0.16 -0.04 3.06 2.98 2bq5B1 PHE 7 HD2 -0.17 0.17 -0.18 -0.04 7.28 7.06 2bq5B1 PHE 7 HE2 -1.28 0.01 -0.15 -0.04 7.38 5.92 2bq5B1 PHE 7 HZ -0.61 -0.02 -0.13 -0.04 7.32 6.52 2bq5B1 VAL 8 H 0.12 0.18 0.11 -0.55 8.24 8.10 2bq5B1 VAL 8 HA -0.19 0.13 0.88 -0.75 4.13 4.19 2bq5B1 VAL 8 HB 0.00 0.01 0.07 -0.04 2.12 2.16 2bq5B1 VAL 8 HG13 -0.07 -0.02 -0.38 -0.04 0.97 0.46 2bq5B1 VAL 8 HG23 -0.03 -0.01 -0.09 -0.04 0.95 0.78 2bq5B1 LEU 9 H -0.30 0.45 0.33 -0.55 8.37 8.30 2bq5B1 LEU 9 HA -0.05 0.13 0.63 -0.75 4.35 4.30 2bq5B1 LEU 9 HB2 -0.41 -0.02 -0.02 -0.04 1.64 1.15 2bq5B1 LEU 9 HB3 -0.34 -0.01 0.07 -0.04 1.64 1.32 2bq5B1 LEU 9 HG -0.07 0.01 -0.16 -0.04 1.64 1.38 2bq5B1 LEU 9 HD13 0.02 0.00 -0.05 -0.04 0.93 0.86 2bq5B1 LEU 9 HD23 -0.05 -0.00 -0.12 -0.04 0.89 0.68 2bq5B1 VAL 10 H -0.22 0.31 0.23 -0.55 8.24 8.01 2bq5B1 VAL 10 HA -0.06 0.24 0.91 -0.75 4.13 4.46 2bq5B1 VAL 10 HB -0.19 -0.10 0.19 -0.04 2.12 1.98 2bq5B1 VAL 10 HG13 -0.03 0.02 -0.13 -0.04 0.97 0.79 2bq5B1 VAL 10 HG23 -0.18 0.02 -0.10 -0.04 0.95 0.66 2bq5B1 ASP 11 H -0.03 0.29 0.04 -0.55 8.40 8.16 2bq5B1 ASP 11 HA -0.04 0.05 0.93 -0.75 4.63 4.82 2bq5B1 ASP 11 HB2 -0.02 0.06 -0.10 -0.04 2.71 2.61 2bq5B1 ASP 11 HB3 -0.02 0.09 0.10 -0.04 2.70 2.83 2bq5B1 ASN 12 H -0.03 0.07 -0.11 -0.55 8.53 7.91 2bq5B1 ASN 12 HA -0.01 0.27 0.77 -0.75 4.76 5.04 2bq5B1 ASN 12 HB2 -0.02 -0.11 -0.37 -0.04 2.88 2.34 2bq5B1 ASN 12 HB3 -0.01 0.11 0.10 -0.04 2.79 2.95 2bq5B1 ASN 12 HD21 -0.01 -0.02 -0.14 -0.04 7.03 6.82 2bq5B1 ASN 12 HD22 -0.02 0.27 -0.34 -0.04 7.74 7.61 2bq5B1 GLY 13 H -0.01 0.15 -0.32 -0.55 8.43 7.70 2bq5B1 GLY 13 HA2 -0.01 0.06 0.26 -0.51 4.01 3.81 2bq5B1 GLY 13 HA3 -0.01 0.16 0.40 -0.51 4.01 4.06 2bq5B1 GLY 14 H -0.02 -0.06 -0.50 -0.55 8.43 7.31 2bq5B1 GLY 14 HA2 -0.02 -0.00 0.30 -0.51 4.01 3.78 2bq5B1 GLY 14 HA3 -0.01 0.28 0.85 -0.51 4.01 4.62 2bq5B1 THR 15 H -0.01 0.33 -0.36 -0.55 8.28 7.70 2bq5B1 THR 15 HA -0.01 0.12 0.81 -0.75 4.39 4.56 2bq5B1 THR 15 HB -0.01 0.07 0.16 -0.04 4.32 4.51 2bq5B1 THR 15 HG23 -0.00 0.00 -0.06 -0.04 1.22 1.12 2bq5B1 GLY 16 H -0.02 0.22 0.14 -0.55 8.43 8.24 2bq5B1 GLY 16 HA2 -0.01 0.04 0.29 -0.51 4.01 3.83 2bq5B1 GLY 16 HA3 -0.01 0.23 0.86 -0.51 4.01 4.58 2bq5B1 ASP 17 H -0.03 0.05 -0.22 -0.55 8.40 7.66 2bq5B1 ASP 17 HA -0.06 0.09 0.41 -0.75 4.63 4.31 2bq5B1 ASP 17 HB2 -0.04 0.07 0.03 -0.04 2.71 2.72 2bq5B1 ASP 17 HB3 -0.07 0.08 -0.06 -0.04 2.70 2.61 2bq5B1 VAL 18 H -0.14 0.66 0.36 -0.55 8.24 8.57 2bq5B1 VAL 18 HA -0.16 0.19 0.93 -0.75 4.13 4.34 2bq5B1 VAL 18 HB -0.43 -0.23 0.29 -0.04 2.12 1.71 2bq5B1 VAL 18 HG13 -0.93 0.01 -0.07 -0.04 0.97 -0.06 2bq5B1 VAL 18 HG23 -0.23 0.05 -0.00 -0.04 0.95 0.72 2bq5B1 THR 19 H -0.13 0.23 0.14 -0.55 8.28 7.98 2bq5B1 THR 19 HA -0.22 0.15 1.13 -0.75 4.39 4.70 2bq5B1 THR 19 HB -0.08 -0.02 0.08 -0.04 4.32 4.27 2bq5B1 THR 19 HG23 -0.08 0.03 -0.24 -0.04 1.22 0.89 2bq5B1 VAL 20 H -0.39 0.62 0.34 -0.55 8.24 8.26 2bq5B1 VAL 20 HA -0.06 0.20 0.66 -0.75 4.13 4.18 2bq5B1 VAL 20 HB -0.43 -0.07 -0.11 -0.04 2.12 1.47 2bq5B1 VAL 20 HG13 -0.56 -0.00 -0.22 -0.04 0.97 0.15 2bq5B1 VAL 20 HG23 0.02 -0.02 -0.37 -0.04 0.95 0.53 2bq5B1 ALA 21 H 0.09 0.60 0.27 -0.55 8.40 8.82 2bq5B1 ALA 21 HA 0.27 0.16 1.01 -0.75 4.34 5.02 2bq5B1 ALA 21 HB3 0.02 0.02 0.02 -0.04 1.41 1.43 2bq5B1 PRO 22 HA -0.53 0.20 0.57 -0.51 4.44 4.18 2bq5B1 PRO 22 HB2 -0.51 -0.02 0.11 -0.04 2.28 1.82 2bq5B1 PRO 22 HB3 -1.74 0.02 0.05 -0.04 2.02 0.31 2bq5B1 PRO 22 HG2 -0.54 0.11 0.01 -0.04 2.03 1.58 2bq5B1 PRO 22 HG3 -0.86 0.07 -0.25 -0.04 2.03 0.95 2bq5B1 PRO 22 HD2 -0.11 0.08 0.18 -0.04 3.68 3.79 2bq5B1 PRO 22 HD3 0.13 0.10 0.01 -0.04 3.65 3.85 2bq5B1 SER 23 H 0.01 0.67 0.48 -0.55 8.46 9.07 2bq5B1 SER 23 HA -0.01 0.19 0.96 -0.75 4.49 4.88 2bq5B1 SER 23 HB2 0.05 -0.05 0.06 -0.04 3.95 3.97 2bq5B1 SER 23 HB3 0.06 0.05 -0.04 -0.04 3.93 3.95 2bq5B1 ASN 24 H 0.14 0.28 0.32 -0.55 8.53 8.72 2bq5B1 ASN 24 HA 0.10 0.05 0.42 -0.75 4.76 4.58 2bq5B1 ASN 24 HB2 0.06 0.27 0.04 -0.04 2.88 3.20 2bq5B1 ASN 24 HB3 0.07 -0.02 -0.07 -0.04 2.79 2.74 2bq5B1 ASN 24 HD21 0.02 -0.04 0.08 -0.04 7.03 7.05 2bq5B1 ASN 24 HD22 0.04 0.12 0.12 -0.04 7.74 7.98 2bq5B1 PHE 25 H 0.16 0.10 0.14 -0.55 8.34 8.19 2bq5B1 PHE 25 HA -0.11 0.44 0.78 -0.75 4.62 4.97 2bq5B1 PHE 25 HB2 0.18 0.01 -0.19 -0.04 3.15 3.12 2bq5B1 PHE 25 HB3 0.03 -0.02 0.04 -0.04 3.06 3.07 2bq5B1 PHE 25 HD2 -0.25 0.03 -0.04 -0.04 7.28 6.98 2bq5B1 PHE 25 HE2 -0.19 0.04 -0.02 -0.04 7.38 7.17 2bq5B1 PHE 25 HZ -0.10 0.01 0.03 -0.04 7.32 7.22 2bq5B1 ALA 26 H -0.01 0.09 0.08 -0.55 8.40 8.02 2bq5B1 ALA 26 HA -0.11 0.04 0.54 -0.75 4.34 4.06 2bq5B1 ALA 26 HB3 -0.03 0.02 0.10 -0.04 1.41 1.46 2bq5B1 ASN 27 H -0.15 0.15 0.21 -0.55 8.53 8.19 2bq5B1 ASN 27 HA -0.14 0.03 0.36 -0.75 4.76 4.26 2bq5B1 ASN 27 HB2 -0.11 0.25 0.11 -0.04 2.88 3.09 2bq5B1 ASN 27 HB3 -0.09 0.01 0.19 -0.04 2.79 2.85 2bq5B1 ASN 27 HD21 -0.04 -0.00 -0.10 -0.04 7.03 6.85 2bq5B1 ASN 27 HD22 -0.05 0.13 -0.26 -0.04 7.74 7.51 2bq5B1 GLY 28 H -0.58 0.29 -0.38 -0.55 8.43 7.21 2bq5B1 GLY 28 HA2 -0.90 0.01 0.29 -0.51 4.01 2.90 2bq5B1 GLY 28 HA3 -0.31 0.12 0.64 -0.51 4.01 3.95 2bq5B1 VAL 29 H -0.25 0.23 -0.57 -0.55 8.24 7.10 2bq5B1 VAL 29 HA -0.09 0.18 0.69 -0.75 4.13 4.16 2bq5B1 VAL 29 HB -0.07 0.02 0.04 -0.04 2.12 2.07 2bq5B1 VAL 29 HG13 0.02 0.01 -0.20 -0.04 0.97 0.75 2bq5B1 VAL 29 HG23 -0.06 -0.00 -0.09 -0.04 0.95 0.76 2bq5B1 ALA 30 H -0.06 0.43 0.38 -0.55 8.40 8.61 2bq5B1 ALA 30 HA -0.26 0.14 0.75 -0.75 4.34 4.22 2bq5B1 ALA 30 HB3 -0.94 -0.01 0.12 -0.04 1.41 0.55 2bq5B1 GLU 31 H -0.09 0.48 0.45 -0.55 8.60 8.89 2bq5B1 GLU 31 HA 0.22 0.36 1.20 -0.75 4.29 5.31 2bq5B1 GLU 31 HB2 0.09 0.01 -0.08 -0.04 2.09 2.07 2bq5B1 GLU 31 HB3 0.08 -0.06 0.13 -0.04 1.99 2.10 2bq5B1 GLU 31 HG2 0.15 -0.06 -0.40 -0.04 2.34 1.98 2bq5B1 GLU 31 HG3 0.18 0.07 -0.01 -0.04 2.34 2.53 2bq5B1 TRP 32 H 0.55 0.77 0.43 -0.55 7.97 9.17 2bq5B1 TRP 32 HA 0.15 0.31 0.80 -0.75 4.62 5.13 2bq5B1 TRP 32 HB2 0.19 -0.02 0.05 -0.04 3.23 3.41 2bq5B1 TRP 32 HB3 0.06 -0.06 -0.24 -0.04 3.23 2.95 2bq5B1 TRP 32 HD1 0.14 -0.08 -0.41 -0.04 7.22 6.83 2bq5B1 TRP 32 HE1 0.37 0.48 -0.11 -0.04 10.20 10.90 2bq5B1 TRP 32 HE3 0.23 0.27 -0.28 -0.04 7.59 7.77 2bq5B1 TRP 32 HZ2 0.29 0.02 -0.07 -0.04 7.44 7.64 2bq5B1 TRP 32 HZ3 0.08 -0.01 -0.24 -0.04 7.13 6.92 2bq5B1 TRP 32 HH2 0.03 -0.04 -0.12 -0.04 7.19 7.02 2bq5B1 ILE 33 H 0.19 0.58 0.35 -0.55 8.25 8.82 2bq5B1 ILE 33 HA 0.16 0.36 0.94 -0.75 4.18 4.88 2bq5B1 ILE 33 HB 0.09 0.01 0.18 -0.04 1.89 2.14 2bq5B1 ILE 33 HG12 0.09 -0.07 -0.03 -0.04 1.49 1.43 2bq5B1 ILE 33 HG13 0.07 0.01 -0.12 -0.04 1.21 1.13 2bq5B1 ILE 33 HG23 0.12 -0.04 -0.14 -0.04 0.93 0.84 2bq5B1 ILE 33 HD13 0.05 0.00 -0.01 -0.04 0.88 0.88 2bq5B1 SER 34 H 0.12 0.28 0.35 -0.55 8.46 8.66 2bq5B1 SER 34 HA 0.02 0.27 0.88 -0.75 4.49 4.90 2bq5B1 SER 34 HB2 0.07 0.00 0.13 -0.04 3.95 4.11 2bq5B1 SER 34 HB3 0.02 0.05 0.09 -0.04 3.93 4.05 2bq5B1 SER 35 H 0.02 0.18 0.18 -0.55 8.46 8.29 2bq5B1 SER 35 HA 0.02 0.15 0.60 -0.75 4.49 4.51 2bq5B1 SER 35 HB2 0.01 0.02 0.15 -0.04 3.95 4.08 2bq5B1 SER 35 HB3 0.01 -0.02 0.27 -0.04 3.93 4.15 2bq5B1 ASN 36 H 0.03 0.50 0.17 -0.55 8.53 8.68 2bq5B1 ASN 36 HA 0.01 0.14 0.68 -0.75 4.76 4.84 2bq5B1 ASN 36 HB2 0.03 0.02 -0.24 -0.04 2.88 2.65 2bq5B1 ASN 36 HB3 0.01 -0.10 -0.02 -0.04 2.79 2.63 2bq5B1 ASN 36 HD21 0.08 -0.01 -0.11 -0.04 7.03 6.95 2bq5B1 ASN 36 HD22 0.03 -0.05 -0.06 -0.04 7.74 7.62 2bq5B1 SER 37 H -0.01 0.11 0.13 -0.55 8.46 8.14 2bq5B1 SER 37 HA -0.00 0.13 0.57 -0.75 4.49 4.43 2bq5B1 SER 37 HB2 -0.02 0.01 0.12 -0.04 3.95 4.02 2bq5B1 SER 37 HB3 -0.02 0.10 0.15 -0.04 3.93 4.12 2bq5B1 ARG 38 H 0.01 0.18 0.18 -0.55 8.46 8.27 2bq5B1 ARG 38 HA 0.02 0.11 0.32 -0.75 4.34 4.04 2bq5B1 ARG 38 HB2 0.02 -0.03 0.12 -0.04 1.90 1.96 2bq5B1 ARG 38 HB3 0.03 0.05 0.03 -0.04 1.80 1.87 2bq5B1 ARG 38 HG2 0.03 0.05 0.04 -0.04 1.67 1.76 2bq5B1 ARG 38 HG3 0.02 -0.01 0.10 -0.04 1.67 1.75 2bq5B1 ARG 38 HD2 0.03 0.02 0.02 -0.04 3.22 3.25 2bq5B1 ARG 38 HD3 0.03 -0.02 0.01 -0.04 3.22 3.20 2bq5B1 SER 39 H -0.01 0.00 -0.40 -0.55 8.46 7.50 2bq5B1 SER 39 HA 0.00 0.11 0.37 -0.75 4.49 4.22 2bq5B1 SER 39 HB2 -0.03 0.04 0.10 -0.04 3.95 4.02 2bq5B1 SER 39 HB3 -0.02 -0.06 0.06 -0.04 3.93 3.87 2bq5B1 GLN 40 H -0.03 0.41 -0.35 -0.55 8.47 7.95 2bq5B1 GLN 40 HA -0.06 0.29 0.99 -0.75 4.36 4.83 2bq5B1 GLN 40 HB2 -0.04 -0.13 0.02 -0.04 2.15 1.96 2bq5B1 GLN 40 HB3 -0.06 0.02 0.11 -0.04 2.02 2.05 2bq5B1 GLN 40 HG2 -0.14 0.15 -0.13 -0.04 2.40 2.24 2bq5B1 GLN 40 HG3 -0.09 -0.09 -0.24 -0.04 2.39 1.93 2bq5B1 GLN 40 HE21 -0.18 -0.04 -0.38 -0.04 6.97 6.33 2bq5B1 GLN 40 HE22 -0.29 0.09 -0.10 -0.04 7.69 7.35 2bq5B1 ALA 41 H -0.01 0.19 -0.14 -0.55 8.40 7.90 2bq5B1 ALA 41 HA 0.05 0.03 0.40 -0.75 4.34 4.06 2bq5B1 ALA 41 HB3 0.06 -0.03 -0.01 -0.04 1.41 1.39 2bq5B1 TYR 42 H 0.25 -0.02 0.23 -0.55 8.29 8.19 2bq5B1 TYR 42 HA -0.01 0.38 0.88 -0.75 4.56 5.05 2bq5B1 TYR 42 HB2 -0.02 -0.16 0.16 -0.04 3.06 2.99 2bq5B1 TYR 42 HB3 -0.02 0.05 -0.00 -0.04 2.98 2.97 2bq5B1 TYR 42 HD2 -0.02 -0.02 0.04 -0.04 7.15 7.10 2bq5B1 TYR 42 HE2 -0.01 -0.00 -0.01 -0.04 6.85 6.79 2bq5B1 LYS 43 H 0.09 0.44 0.34 -0.55 8.42 8.74 2bq5B1 LYS 43 HA 0.17 0.33 1.23 -0.75 4.32 5.30 2bq5B1 LYS 43 HB2 0.09 0.01 -0.13 -0.04 1.87 1.80 2bq5B1 LYS 43 HB3 0.09 -0.06 0.05 -0.04 1.79 1.83 2bq5B1 LYS 43 HG2 0.16 -0.04 -0.20 -0.04 1.46 1.34 2bq5B1 LYS 43 HG3 0.17 0.15 0.13 -0.04 1.46 1.86 2bq5B1 LYS 43 HD2 0.11 -0.03 -0.09 -0.04 1.69 1.64 2bq5B1 LYS 43 HD3 0.10 -0.00 -0.07 -0.04 1.68 1.66 2bq5B1 LYS 43 HE2 0.10 0.02 -0.09 -0.04 2.99 2.98 2bq5B1 LYS 43 HE3 0.12 -0.02 -0.14 -0.04 2.99 2.90 2bq5B1 VAL 44 H 0.29 0.66 0.37 -0.55 8.24 9.01 2bq5B1 VAL 44 HA 0.19 0.34 0.99 -0.75 4.13 4.89 2bq5B1 VAL 44 HB 0.28 -0.08 0.05 -0.04 2.12 2.33 2bq5B1 VAL 44 HG13 0.09 0.01 -0.10 -0.04 0.97 0.93 2bq5B1 VAL 44 HG23 0.09 -0.02 -0.21 -0.04 0.95 0.76 2bq5B1 THR 45 H 0.23 0.58 0.41 -0.55 8.28 8.95 2bq5B1 THR 45 HA 0.37 0.47 1.11 -0.75 4.39 5.58 2bq5B1 THR 45 HB 0.13 0.03 0.05 -0.04 4.32 4.49 2bq5B1 THR 45 HG23 0.16 -0.03 -0.18 -0.04 1.22 1.13 2bq5B1 CYS 46 H 0.20 0.45 0.34 -0.55 8.50 8.94 2bq5B1 CYS 46 HA 0.16 0.33 0.89 -0.75 4.58 5.20 2bq5B1 CYS 46 HB2 0.24 0.07 -0.07 -0.04 2.97 3.17 2bq5B1 CYS 46 HB3 0.44 -0.03 -0.04 -0.04 2.97 3.30 2bq5B1 SER 47 H 0.12 0.36 0.34 -0.55 8.46 8.74 2bq5B1 SER 47 HA 0.02 0.14 0.66 -0.75 4.49 4.56 2bq5B1 SER 47 HB2 -0.04 0.02 0.05 -0.04 3.95 3.94 2bq5B1 SER 47 HB3 -0.01 0.06 -0.16 -0.04 3.93 3.78 2bq5B1 VAL 48 H -0.08 0.28 0.19 -0.55 8.24 8.08 2bq5B1 VAL 48 HA -0.26 0.37 1.12 -0.75 4.13 4.60 2bq5B1 VAL 48 HB -0.27 -0.01 0.01 -0.04 2.12 1.80 2bq5B1 VAL 48 HG13 -0.92 -0.00 -0.09 -0.04 0.97 -0.08 2bq5B1 VAL 48 HG23 -0.31 0.01 -0.20 -0.04 0.95 0.42 2bq5B1 ARG 49 H -0.15 0.50 0.35 -0.55 8.46 8.61 2bq5B1 ARG 49 HA -0.09 0.17 0.78 -0.75 4.34 4.46 2bq5B1 ARG 49 HB2 -0.05 0.02 0.00 -0.04 1.90 1.83 2bq5B1 ARG 49 HB3 -0.06 0.06 -0.07 -0.04 1.80 1.69 2bq5B1 ARG 49 HG2 -0.06 -0.01 -0.11 -0.04 1.67 1.45 2bq5B1 ARG 49 HG3 -0.06 -0.06 -0.15 -0.04 1.67 1.36 2bq5B1 ARG 49 HD2 -0.04 0.02 -0.10 -0.04 3.22 3.06 2bq5B1 ARG 49 HD3 -0.03 0.00 -0.12 -0.04 3.22 3.04 2bq5B1 GLN 50 H -0.06 0.21 0.11 -0.55 8.47 8.19 2bq5B1 GLN 50 HA -0.06 0.05 0.99 -0.75 4.36 4.58 2bq5B1 GLN 50 HB2 -0.05 -0.05 0.12 -0.04 2.15 2.13 2bq5B1 GLN 50 HB3 -0.04 -0.01 0.19 -0.04 2.02 2.12 2bq5B1 GLN 50 HG2 -0.04 0.37 0.08 -0.04 2.40 2.76 2bq5B1 GLN 50 HG3 -0.06 -0.06 0.01 -0.04 2.39 2.24 2bq5B1 GLN 50 HE21 -0.05 -0.06 0.01 -0.04 6.97 6.82 2bq5B1 GLN 50 HE22 -0.05 0.21 0.02 -0.04 7.69 7.83 2bq5B1 SER 51 H -0.04 0.12 -0.00 -0.55 8.46 7.99 2bq5B1 SER 51 HA -0.02 0.04 0.26 -0.75 4.49 4.01 2bq5B1 SER 51 HB2 -0.01 -0.00 -0.06 -0.04 3.95 3.84 2bq5B1 SER 51 HB3 -0.01 0.01 -0.08 -0.04 3.93 3.80 2bq5B1 SER 52 H -0.02 0.42 -0.13 -0.55 8.46 8.18 2bq5B1 SER 52 HA -0.01 0.22 0.57 -0.75 4.49 4.51 2bq5B1 SER 52 HB2 -0.00 -0.08 0.19 -0.04 3.95 4.01 2bq5B1 SER 52 HB3 -0.00 0.16 -0.21 -0.04 3.93 3.83 2bq5B1 ALA 53 H -0.01 0.16 0.15 -0.55 8.40 8.15 2bq5B1 ALA 53 HA -0.02 0.15 0.41 -0.75 4.34 4.12 2bq5B1 ALA 53 HB3 0.00 0.01 0.11 -0.04 1.41 1.49 2bq5B1 GLN 54 H -0.00 -0.03 -0.19 -0.55 8.47 7.70 2bq5B1 GLN 54 HA -0.07 0.30 1.08 -0.75 4.36 4.92 2bq5B1 GLN 54 HB2 0.05 -0.03 0.03 -0.04 2.15 2.16 2bq5B1 GLN 54 HB3 0.06 0.01 -0.06 -0.04 2.02 1.99 2bq5B1 GLN 54 HG2 0.23 0.01 0.02 -0.04 2.40 2.62 2bq5B1 GLN 54 HG3 0.19 -0.05 0.14 -0.04 2.39 2.62 2bq5B1 GLN 54 HE21 0.10 0.03 -0.04 -0.04 6.97 7.02 2bq5B1 GLN 54 HE22 0.10 -0.01 -0.02 -0.04 7.69 7.72 2bq5B1 ASN 55 H -0.02 0.02 -0.12 -0.55 8.53 7.86 2bq5B1 ASN 55 HA -0.04 0.22 1.07 -0.75 4.76 5.26 2bq5B1 ASN 55 HB2 -0.00 -0.05 -0.10 -0.04 2.88 2.69 2bq5B1 ASN 55 HB3 0.01 0.06 -0.08 -0.04 2.79 2.74 2bq5B1 ASN 55 HD21 0.03 0.04 -0.10 -0.04 7.03 6.95 2bq5B1 ASN 55 HD22 0.01 0.02 -0.11 -0.04 7.74 7.63 2bq5B1 ARG 56 H -0.01 0.59 0.32 -0.55 8.46 8.81 2bq5B1 ARG 56 HA -0.06 0.07 0.98 -0.75 4.34 4.58 2bq5B1 ARG 56 HB2 -0.02 0.08 0.09 -0.04 1.90 2.01 2bq5B1 ARG 56 HB3 -0.11 0.00 0.06 -0.04 1.80 1.71 2bq5B1 ARG 56 HG2 -0.07 -0.01 -0.04 -0.04 1.67 1.51 2bq5B1 ARG 56 HG3 -0.06 0.01 -0.11 -0.04 1.67 1.46 2bq5B1 ARG 56 HD2 -0.10 -0.01 -0.11 -0.04 3.22 2.96 2bq5B1 ARG 56 HD3 -0.05 0.01 -0.07 -0.04 3.22 3.07 2bq5B1 LYS 57 H -0.12 0.62 0.38 -0.55 8.42 8.75 2bq5B1 LYS 57 HA 0.04 0.34 1.03 -0.75 4.32 4.97 2bq5B1 LYS 57 HB2 -0.01 -0.09 -0.29 -0.04 1.87 1.44 2bq5B1 LYS 57 HB3 -0.03 -0.04 0.01 -0.04 1.79 1.70 2bq5B1 LYS 57 HG2 0.04 0.16 -0.25 -0.04 1.46 1.37 2bq5B1 LYS 57 HG3 0.03 -0.04 -0.22 -0.04 1.46 1.19 2bq5B1 LYS 57 HD2 0.00 -0.02 -0.14 -0.04 1.69 1.49 2bq5B1 LYS 57 HD3 0.02 0.02 -0.13 -0.04 1.68 1.55 2bq5B1 LYS 57 HE2 0.00 -0.09 -0.12 -0.04 2.99 2.75 2bq5B1 LYS 57 HE3 0.01 0.02 -0.09 -0.04 2.99 2.89 2bq5B1 TYR 58 H 0.21 0.68 0.40 -0.55 8.29 9.02 2bq5B1 TYR 58 HA 0.02 0.31 1.06 -0.75 4.56 5.20 2bq5B1 TYR 58 HB2 0.01 -0.07 0.20 -0.04 3.06 3.16 2bq5B1 TYR 58 HB3 0.02 0.01 -0.00 -0.04 2.98 2.97 2bq5B1 TYR 58 HD2 0.02 0.02 -0.05 -0.04 7.15 7.10 2bq5B1 TYR 58 HE2 0.01 -0.00 -0.09 -0.04 6.85 6.73 2bq5B1 THR 59 H 0.09 0.57 0.31 -0.55 8.28 8.70 2bq5B1 THR 59 HA 0.08 0.30 1.04 -0.75 4.39 5.05 2bq5B1 THR 59 HB 0.04 -0.05 0.14 -0.04 4.32 4.40 2bq5B1 THR 59 HG23 0.05 0.00 -0.13 -0.04 1.22 1.10 2bq5B1 ILE 60 H 0.09 0.59 0.24 -0.55 8.25 8.62 2bq5B1 ILE 60 HA 0.12 0.30 1.15 -0.75 4.18 4.99 2bq5B1 ILE 60 HB 0.06 -0.08 0.09 -0.04 1.89 1.92 2bq5B1 ILE 60 HG12 0.13 0.05 -0.02 -0.04 1.49 1.61 2bq5B1 ILE 60 HG13 0.14 -0.14 -0.33 -0.04 1.21 0.83 2bq5B1 ILE 60 HG23 0.06 0.02 -0.10 -0.04 0.93 0.87 2bq5B1 ILE 60 HD13 -0.01 -0.00 -0.08 -0.04 0.88 0.75 2bq5B1 LYS 61 H 0.13 0.66 0.38 -0.55 8.42 9.03 2bq5B1 LYS 61 HA 0.09 0.23 1.02 -0.75 4.32 4.91 2bq5B1 LYS 61 HB2 0.12 -0.08 0.05 -0.04 1.87 1.92 2bq5B1 LYS 61 HB3 0.12 0.06 0.05 -0.04 1.79 1.98 2bq5B1 LYS 61 HG2 0.08 0.06 -0.04 -0.04 1.46 1.52 2bq5B1 LYS 61 HG3 0.09 -0.07 -0.44 -0.04 1.46 1.00 2bq5B1 LYS 61 HD2 0.08 -0.03 -0.11 -0.04 1.69 1.59 2bq5B1 LYS 61 HD3 0.09 0.03 -0.07 -0.04 1.68 1.69 2bq5B1 LYS 61 HE2 0.05 0.01 -0.09 -0.04 2.99 2.92 2bq5B1 LYS 61 HE3 0.05 -0.02 -0.13 -0.04 2.99 2.85 2bq5B1 VAL 62 H 0.10 0.58 0.34 -0.55 8.24 8.71 2bq5B1 VAL 62 HA 0.11 0.34 1.02 -0.75 4.13 4.84 2bq5B1 VAL 62 HB 0.06 -0.09 0.04 -0.04 2.12 2.09 2bq5B1 VAL 62 HG13 0.08 0.03 -0.10 -0.04 0.97 0.93 2bq5B1 VAL 62 HG23 0.07 -0.02 -0.21 -0.04 0.95 0.75 2bq5B1 GLU 63 H 0.06 0.63 0.37 -0.55 8.60 9.12 2bq5B1 GLU 63 HA -0.16 0.30 1.10 -0.75 4.29 4.78 2bq5B1 GLU 63 HB2 0.01 -0.12 0.19 -0.04 2.09 2.12 2bq5B1 GLU 63 HB3 -0.16 0.11 0.00 -0.04 1.99 1.90 2bq5B1 GLU 63 HG2 -0.31 0.09 0.01 -0.04 2.34 2.09 2bq5B1 GLU 63 HG3 0.10 -0.08 -0.20 -0.04 2.34 2.12 2bq5B1 VAL 64 H -0.19 0.49 0.24 -0.55 8.24 8.23 2bq5B1 VAL 64 HA -0.27 0.20 1.06 -0.75 4.13 4.35 2bq5B1 VAL 64 HB -0.05 -0.06 0.07 -0.04 2.12 2.03 2bq5B1 VAL 64 HG13 -0.03 0.03 -0.12 -0.04 0.97 0.81 2bq5B1 VAL 64 HG23 0.10 -0.02 -0.21 -0.04 0.95 0.77 2bq5B1 PRO 65 HA -0.10 0.19 0.66 -0.51 4.44 4.68 2bq5B1 PRO 65 HB2 -0.10 0.03 -0.01 -0.04 2.28 2.16 2bq5B1 PRO 65 HB3 -0.18 0.11 0.04 -0.04 2.02 1.95 2bq5B1 PRO 65 HG2 -0.52 -0.09 -0.01 -0.04 2.03 1.37 2bq5B1 PRO 65 HG3 -0.60 0.11 -0.02 -0.04 2.03 1.47 2bq5B1 PRO 65 HD2 -1.38 -0.03 0.22 -0.04 3.68 2.45 2bq5B1 PRO 65 HD3 -0.61 0.34 0.02 -0.04 3.65 3.36 2bq5B1 LYS 66 H 0.12 0.64 0.30 -0.55 8.42 8.93 2bq5B1 LYS 66 HA 0.01 0.03 0.62 -0.75 4.32 4.22 2bq5B1 LYS 66 HB2 -0.06 0.04 -0.00 -0.04 1.87 1.80 2bq5B1 LYS 66 HB3 0.22 0.01 0.20 -0.04 1.79 2.18 2bq5B1 LYS 66 HG2 0.01 -0.04 -0.38 -0.04 1.46 1.01 2bq5B1 LYS 66 HG3 -0.10 -0.09 0.02 -0.04 1.46 1.25 2bq5B1 LYS 66 HD2 -0.44 0.07 0.04 -0.04 1.69 1.32 2bq5B1 LYS 66 HD3 -1.22 -0.00 -0.02 -0.04 1.68 0.39 2bq5B1 LYS 66 HE2 -0.59 -0.04 -0.02 -0.04 2.99 2.29 2bq5B1 LYS 66 HE3 -0.53 0.17 -0.06 -0.04 2.99 2.52 2bq5B1 VAL 67 H 0.05 0.08 0.15 -0.55 8.24 7.97 2bq5B1 VAL 67 HA 0.14 0.24 0.97 -0.75 4.13 4.72 2bq5B1 VAL 67 HB 0.06 -0.02 0.07 -0.04 2.12 2.19 2bq5B1 VAL 67 HG13 0.06 -0.02 -0.06 -0.04 0.97 0.92 2bq5B1 VAL 67 HG23 0.05 0.06 -0.14 -0.04 0.95 0.87 2bq5B1 ALA 68 H 0.05 0.06 0.10 -0.55 8.40 8.07 2bq5B1 ALA 68 HA 0.06 0.00 0.45 -0.75 4.34 4.10 2bq5B1 ALA 68 HB3 0.00 0.03 0.11 -0.04 1.41 1.51 2bq5B1 THR 69 H 0.09 0.13 0.27 -0.55 8.28 8.22 2bq5B1 THR 69 HA 0.11 -0.02 0.35 -0.75 4.39 4.07 2bq5B1 THR 69 HB 0.16 -0.05 0.14 -0.04 4.32 4.52 2bq5B1 THR 69 HG23 0.04 -0.04 -0.33 -0.04 1.22 0.85 2bq5B1 GLN 70 H 0.23 0.56 -0.38 -0.55 8.47 8.34 2bq5B1 GLN 70 HA -0.02 0.02 0.25 -0.75 4.36 3.85 2bq5B1 GLN 70 HB2 0.25 0.18 0.13 -0.04 2.15 2.67 2bq5B1 GLN 70 HB3 0.10 0.10 0.20 -0.04 2.02 2.37 2bq5B1 GLN 70 HG2 -0.06 -0.17 -0.27 -0.04 2.40 1.86 2bq5B1 GLN 70 HG3 -0.08 0.05 0.01 -0.04 2.39 2.33 2bq5B1 GLN 70 HE21 0.01 -0.01 -0.03 -0.04 6.97 6.90 2bq5B1 GLN 70 HE22 -0.02 0.07 -0.00 -0.04 7.69 7.69 2bq5B1 THR 71 H -0.29 0.14 -0.00 -0.55 8.28 7.58 2bq5B1 THR 71 HA -0.05 0.22 0.91 -0.75 4.39 4.71 2bq5B1 THR 71 HB -0.16 -0.11 0.16 -0.04 4.32 4.16 2bq5B1 THR 71 HG23 -0.05 0.01 -0.02 -0.04 1.22 1.12 2bq5B1 VAL 72 H -0.04 0.22 -0.10 -0.55 8.24 7.76 2bq5B1 VAL 72 HA -0.06 -0.04 0.33 -0.75 4.13 3.61 2bq5B1 VAL 72 HB -0.02 0.01 0.11 -0.04 2.12 2.18 2bq5B1 VAL 72 HG13 -0.01 0.00 -0.10 -0.04 0.97 0.82 2bq5B1 VAL 72 HG23 -0.01 0.02 0.04 -0.04 0.95 0.97 2bq5B1 GLY 73 H -0.07 0.09 0.16 -0.55 8.43 8.06 2bq5B1 GLY 73 HA2 -0.05 -0.10 0.41 -0.51 4.01 3.77 2bq5B1 GLY 73 HA3 -0.04 0.13 0.65 -0.51 4.01 4.25 2bq5B1 GLY 74 H -0.10 0.66 -0.21 -0.55 8.43 8.23 2bq5B1 GLY 74 HA2 -0.08 0.04 0.44 -0.51 4.01 3.91 2bq5B1 GLY 74 HA3 -0.11 0.07 0.27 -0.51 4.01 3.73 2bq5B1 VAL 75 H -0.09 0.15 0.12 -0.55 8.24 7.87 2bq5B1 VAL 75 HA -0.10 0.10 0.63 -0.75 4.13 4.00 2bq5B1 VAL 75 HB -0.06 -0.00 0.20 -0.04 2.12 2.22 2bq5B1 VAL 75 HG13 -0.04 -0.01 -0.12 -0.04 0.97 0.76 2bq5B1 VAL 75 HG23 -0.04 0.00 0.02 -0.04 0.95 0.89 2bq5B1 GLU 76 H -0.22 0.23 0.05 -0.55 8.60 8.11 2bq5B1 GLU 76 HA -0.28 0.17 0.88 -0.75 4.29 4.31 2bq5B1 GLU 76 HB2 -0.78 0.02 0.08 -0.04 2.09 1.36 2bq5B1 GLU 76 HB3 -1.75 0.07 -0.07 -0.04 1.99 0.19 2bq5B1 GLU 76 HG2 -0.61 0.01 -0.30 -0.04 2.34 1.40 2bq5B1 GLU 76 HG3 -0.47 0.10 -0.21 -0.04 2.34 1.71 2bq5B1 LEU 77 H 0.00 0.27 0.12 -0.55 8.37 8.21 2bq5B1 LEU 77 HA 0.11 0.07 0.75 -0.75 4.35 4.53 2bq5B1 LEU 77 HB2 0.04 0.04 0.02 -0.04 1.64 1.70 2bq5B1 LEU 77 HB3 0.06 -0.00 0.00 -0.04 1.64 1.67 2bq5B1 LEU 77 HG 0.02 0.00 -0.04 -0.04 1.64 1.59 2bq5B1 LEU 77 HD13 0.03 0.03 -0.01 -0.04 0.93 0.94 2bq5B1 LEU 77 HD23 -0.01 -0.01 -0.30 -0.04 0.89 0.52 2bq5B1 PRO 78 HA 0.10 0.03 0.41 -0.51 4.44 4.47 2bq5B1 PRO 78 HB2 0.08 -0.07 0.01 -0.04 2.28 2.26 2bq5B1 PRO 78 HB3 0.07 0.07 0.10 -0.04 2.02 2.22 2bq5B1 PRO 78 HG2 0.09 -0.05 0.06 -0.04 2.03 2.09 2bq5B1 PRO 78 HG3 0.05 0.08 0.06 -0.04 2.03 2.19 2bq5B1 PRO 78 HD2 0.15 0.19 0.49 -0.04 3.68 4.47 2bq5B1 PRO 78 HD3 0.09 0.09 0.07 -0.04 3.65 3.86 2bq5B1 VAL 79 H 0.10 0.14 0.17 -0.55 8.24 8.11 2bq5B1 VAL 79 HA 0.20 0.24 0.42 -0.75 4.13 4.23 2bq5B1 VAL 79 HB 0.11 -0.02 0.08 -0.04 2.12 2.25 2bq5B1 VAL 79 HG13 0.13 0.03 0.01 -0.04 0.97 1.10 2bq5B1 VAL 79 HG23 0.06 0.01 0.11 -0.04 0.95 1.10 2bq5B1 ALA 80 H 0.10 0.04 -0.18 -0.55 8.40 7.82 2bq5B1 ALA 80 HA 0.17 0.15 0.40 -0.75 4.34 4.31 2bq5B1 ALA 80 HB3 0.05 0.01 0.07 -0.04 1.41 1.49 2bq5B1 ALA 81 H 0.14 0.34 -0.66 -0.55 8.40 7.67 2bq5B1 ALA 81 HA -0.10 0.15 0.73 -0.75 4.34 4.36 2bq5B1 ALA 81 HB3 -0.12 0.02 0.00 -0.04 1.41 1.27 2bq5B1 TRP 82 H 0.26 0.31 -0.09 -0.55 7.97 7.91 2bq5B1 TRP 82 HA -0.02 0.21 0.99 -0.75 4.62 5.05 2bq5B1 TRP 82 HB2 -0.01 0.07 0.09 -0.04 3.23 3.33 2bq5B1 TRP 82 HB3 -0.03 -0.04 0.21 -0.04 3.23 3.33 2bq5B1 TRP 82 HD1 0.00 0.21 -0.30 -0.04 7.22 7.09 2bq5B1 TRP 82 HE1 -0.00 0.05 -0.26 -0.04 10.20 9.94 2bq5B1 TRP 82 HE3 -0.03 0.10 0.03 -0.04 7.59 7.64 2bq5B1 TRP 82 HZ2 -0.00 -0.01 -0.11 -0.04 7.44 7.27 2bq5B1 TRP 82 HZ3 -0.02 -0.02 -0.40 -0.04 7.13 6.65 2bq5B1 TRP 82 HH2 -0.01 0.09 -0.36 -0.04 7.19 6.87 2bq5B1 ARG 83 H 0.10 0.20 -0.15 -0.55 8.46 8.06 2bq5B1 ARG 83 HA -0.07 0.20 0.94 -0.75 4.34 4.66 2bq5B1 ARG 83 HB2 0.06 -0.06 -0.04 -0.04 1.90 1.81 2bq5B1 ARG 83 HB3 -0.39 0.01 -0.05 -0.04 1.80 1.33 2bq5B1 ARG 83 HG2 0.02 0.18 -0.22 -0.04 1.67 1.61 2bq5B1 ARG 83 HG3 0.14 -0.02 -0.29 -0.04 1.67 1.45 2bq5B1 ARG 83 HD2 0.05 0.09 0.00 -0.04 3.22 3.32 2bq5B1 ARG 83 HD3 0.11 -0.12 -0.08 -0.04 3.22 3.09 2bq5B1 SER 84 H -0.23 0.57 0.26 -0.55 8.46 8.51 2bq5B1 SER 84 HA 0.02 0.16 0.89 -0.75 4.49 4.81 2bq5B1 SER 84 HB2 -0.08 0.01 0.12 -0.04 3.95 3.95 2bq5B1 SER 84 HB3 -0.01 -0.02 0.03 -0.04 3.93 3.89 2bq5B1 TYR 85 H 0.20 0.21 0.17 -0.55 8.29 8.33 2bq5B1 TYR 85 HA 0.03 0.29 1.22 -0.75 4.56 5.34 2bq5B1 TYR 85 HB2 0.02 -0.03 0.05 -0.04 3.06 3.06 2bq5B1 TYR 85 HB3 0.03 0.03 -0.03 -0.04 2.98 2.97 2bq5B1 TYR 85 HD2 0.03 0.00 -0.12 -0.04 7.15 7.01 2bq5B1 TYR 85 HE2 0.03 0.04 -0.15 -0.04 6.85 6.73 2bq5B1 LEU 86 H 0.10 0.83 0.42 -0.55 8.37 9.17 2bq5B1 LEU 86 HA 0.08 0.15 0.91 -0.75 4.35 4.73 2bq5B1 LEU 86 HB2 0.05 0.03 -0.02 -0.04 1.64 1.66 2bq5B1 LEU 86 HB3 0.06 -0.02 0.19 -0.04 1.64 1.83 2bq5B1 LEU 86 HG 0.05 -0.04 -0.30 -0.04 1.64 1.31 2bq5B1 LEU 86 HD13 0.04 -0.03 -0.01 -0.04 0.93 0.89 2bq5B1 LEU 86 HD23 0.04 0.00 -0.09 -0.04 0.89 0.79 2bq5B1 ALA 87 H 0.06 0.26 0.12 -0.55 8.40 8.30 2bq5B1 ALA 87 HA 0.07 0.20 0.96 -0.75 4.34 4.82 2bq5B1 ALA 87 HB3 0.06 0.00 -0.01 -0.04 1.41 1.42 2bq5B1 MET 88 H 0.06 0.92 0.36 -0.55 8.47 9.26 2bq5B1 MET 88 HA 0.04 0.18 1.04 -0.75 4.52 5.02 2bq5B1 MET 88 HB2 0.05 0.04 0.11 -0.04 2.15 2.31 2bq5B1 MET 88 HB3 0.04 -0.03 -0.08 -0.04 2.03 1.91 2bq5B1 MET 88 HG2 0.02 0.03 -0.02 -0.04 2.63 2.62 2bq5B1 MET 88 HG3 0.03 -0.04 -0.22 -0.04 2.56 2.29 2bq5B1 MET 88 HE3 -0.00 -0.01 -0.08 -0.04 2.10 1.97 2bq5B1 LYS 89 H 0.04 0.23 0.13 -0.55 8.42 8.27 2bq5B1 LYS 89 HA 0.07 0.37 1.02 -0.75 4.32 5.03 2bq5B1 LYS 89 HB2 0.03 -0.02 0.10 -0.04 1.87 1.94 2bq5B1 LYS 89 HB3 0.04 -0.02 0.00 -0.04 1.79 1.77 2bq5B1 LYS 89 HG2 0.05 0.13 0.09 -0.04 1.46 1.68 2bq5B1 LYS 89 HG3 0.04 -0.03 -0.32 -0.04 1.46 1.11 2bq5B1 LYS 89 HD2 0.02 -0.02 -0.07 -0.04 1.69 1.59 2bq5B1 LYS 89 HD3 0.02 -0.02 -0.07 -0.04 1.68 1.58 2bq5B1 LYS 89 HE2 0.03 0.01 -0.06 -0.04 2.99 2.92 2bq5B1 LYS 89 HE3 0.03 0.00 -0.09 -0.04 2.99 2.89 2bq5B1 LEU 90 H 0.11 0.55 0.23 -0.55 8.37 8.71 2bq5B1 LEU 90 HA 0.05 0.14 0.87 -0.75 4.35 4.66 2bq5B1 LEU 90 HB2 0.04 0.01 0.01 -0.04 1.64 1.66 2bq5B1 LEU 90 HB3 0.16 -0.09 0.21 -0.04 1.64 1.88 2bq5B1 LEU 90 HG 0.08 -0.00 -0.26 -0.04 1.64 1.41 2bq5B1 LEU 90 HD13 0.01 0.01 0.00 -0.04 0.93 0.91 2bq5B1 LEU 90 HD23 -0.13 -0.00 -0.07 -0.04 0.89 0.64 2bq5B1 THR 91 H 0.05 0.23 0.20 -0.55 8.28 8.21 2bq5B1 THR 91 HA 0.05 0.26 0.99 -0.75 4.39 4.94 2bq5B1 THR 91 HB 0.03 -0.01 0.14 -0.04 4.32 4.45 2bq5B1 THR 91 HG23 0.02 -0.01 -0.08 -0.04 1.22 1.12 2bq5B1 ILE 92 H 0.05 0.55 0.25 -0.55 8.25 8.55 2bq5B1 ILE 92 HA 0.05 0.23 0.99 -0.75 4.18 4.70 2bq5B1 ILE 92 HB 0.08 -0.04 0.03 -0.04 1.89 1.92 2bq5B1 ILE 92 HG12 0.06 0.10 -0.24 -0.04 1.49 1.37 2bq5B1 ILE 92 HG13 0.13 -0.07 -0.61 -0.04 1.21 0.61 2bq5B1 ILE 92 HG23 0.05 0.04 -0.09 -0.04 0.93 0.89 2bq5B1 ILE 92 HD13 0.11 -0.01 -0.12 -0.04 0.88 0.83 2bq5B1 PRO 93 HA 0.00 0.26 0.59 -0.51 4.44 4.78 2bq5B1 PRO 93 HB2 0.17 -0.10 0.11 -0.04 2.28 2.42 2bq5B1 PRO 93 HB3 0.22 0.07 0.12 -0.04 2.02 2.39 2bq5B1 PRO 93 HG2 0.09 0.05 0.08 -0.04 2.03 2.21 2bq5B1 PRO 93 HG3 0.08 0.05 0.04 -0.04 2.03 2.16 2bq5B1 PRO 93 HD2 0.06 0.08 0.22 -0.04 3.68 3.99 2bq5B1 PRO 93 HD3 0.05 0.25 0.17 -0.04 3.65 4.08 2bq5B1 ILE 94 H -0.24 0.89 0.40 -0.55 8.25 8.75 2bq5B1 ILE 94 HA -0.16 0.07 0.32 -0.75 4.18 3.65 2bq5B1 ILE 94 HB -0.31 -0.01 0.11 -0.04 1.89 1.64 2bq5B1 ILE 94 HG12 -0.80 0.05 0.21 -0.04 1.49 0.90 2bq5B1 ILE 94 HG13 -1.58 -0.03 -0.18 -0.04 1.21 -0.62 2bq5B1 ILE 94 HG23 -0.16 0.03 -0.15 -0.04 0.93 0.61 2bq5B1 ILE 94 HD13 -0.33 0.04 0.08 -0.04 0.88 0.63 2bq5B1 PHE 95 H -0.21 -0.03 -0.71 -0.55 8.34 6.84 2bq5B1 PHE 95 HA 0.01 0.15 0.58 -0.75 4.62 4.61 2bq5B1 PHE 95 HB2 0.01 -0.02 -0.04 -0.04 3.15 3.06 2bq5B1 PHE 95 HB3 0.01 -0.01 0.08 -0.04 3.06 3.09 2bq5B1 PHE 95 HD2 0.01 0.01 -0.01 -0.04 7.28 7.24 2bq5B1 PHE 95 HE2 0.00 0.00 0.00 -0.04 7.38 7.35 2bq5B1 PHE 95 HZ 0.00 0.01 0.00 -0.04 7.32 7.29 2bq5B1 ALA 96 H 0.05 0.58 -0.12 -0.55 8.40 8.37 2bq5B1 ALA 96 HA 0.07 -0.08 0.49 -0.75 4.34 4.07 2bq5B1 ALA 96 HB3 0.05 -0.00 0.03 -0.04 1.41 1.44 2bq5B1 THR 97 H 0.04 -0.03 0.24 -0.55 8.28 7.98 2bq5B1 THR 97 HA 0.03 0.30 0.66 -0.75 4.39 4.62 2bq5B1 THR 97 HB 0.03 0.04 0.21 -0.04 4.32 4.55 2bq5B1 THR 97 HG23 0.04 0.06 0.09 -0.04 1.22 1.38 2bq5B1 ASN 98 H 0.02 0.22 0.16 -0.55 8.53 8.39 2bq5B1 ASN 98 HA 0.02 0.16 0.41 -0.75 4.76 4.59 2bq5B1 ASN 98 HB2 0.01 -0.03 0.14 -0.04 2.88 2.96 2bq5B1 ASN 98 HB3 0.01 0.05 0.01 -0.04 2.79 2.83 2bq5B1 ASN 98 HD21 0.02 0.07 0.02 -0.04 7.03 7.10 2bq5B1 ASN 98 HD22 0.01 -0.03 0.07 -0.04 7.74 7.75 2bq5B1 SER 99 H 0.01 0.06 -0.13 -0.55 8.46 7.86 2bq5B1 SER 99 HA 0.00 0.14 0.45 -0.75 4.49 4.33 2bq5B1 SER 99 HB2 0.01 -0.02 0.05 -0.04 3.95 3.95 2bq5B1 SER 99 HB3 0.01 0.08 0.04 -0.04 3.93 4.01 2bq5B1 ASP 100 H 0.02 -0.01 -0.17 -0.55 8.40 7.70 2bq5B1 ASP 100 HA 0.01 0.07 0.36 -0.75 4.63 4.32 2bq5B1 ASP 100 HB2 0.03 0.13 0.20 -0.04 2.71 3.02 2bq5B1 ASP 100 HB3 0.03 0.08 0.03 -0.04 2.70 2.80 2bq5B1 CYS 101 H 0.02 0.57 -0.31 -0.55 8.50 8.23 2bq5B1 CYS 101 HA 0.00 0.00 0.36 -0.75 4.58 4.20 2bq5B1 CYS 101 HB2 0.01 0.10 0.07 -0.04 2.97 3.11 2bq5B1 CYS 101 HB3 -0.01 -0.02 -0.04 -0.04 2.97 2.85 2bq5B1 GLU 102 H -0.00 0.39 -0.28 -0.55 8.60 8.16 2bq5B1 GLU 102 HA -0.02 0.02 0.45 -0.75 4.29 3.99 2bq5B1 GLU 102 HB2 -0.00 0.13 0.24 -0.04 2.09 2.42 2bq5B1 GLU 102 HB3 -0.01 -0.05 0.03 -0.04 1.99 1.91 2bq5B1 GLU 102 HG2 -0.01 -0.04 0.05 -0.04 2.34 2.30 2bq5B1 GLU 102 HG3 -0.01 0.23 0.12 -0.04 2.34 2.64 2bq5B1 LEU 103 H -0.00 0.50 -0.13 -0.55 8.37 8.19 2bq5B1 LEU 103 HA -0.01 0.01 0.44 -0.75 4.35 4.04 2bq5B1 LEU 103 HB2 -0.00 -0.01 0.11 -0.04 1.64 1.70 2bq5B1 LEU 103 HB3 0.00 0.15 0.17 -0.04 1.64 1.92 2bq5B1 LEU 103 HG -0.00 -0.02 0.03 -0.04 1.64 1.60 2bq5B1 LEU 103 HD13 0.00 -0.01 -0.00 -0.04 0.93 0.88 2bq5B1 LEU 103 HD23 -0.00 -0.02 -0.26 -0.04 0.89 0.57 2bq5B1 ILE 104 H -0.01 0.49 -0.06 -0.55 8.25 8.13 2bq5B1 ILE 104 HA -0.01 -0.01 0.38 -0.75 4.18 3.79 2bq5B1 ILE 104 HB -0.02 0.15 0.16 -0.04 1.89 2.14 2bq5B1 ILE 104 HG12 0.01 -0.02 0.05 -0.04 1.49 1.48 2bq5B1 ILE 104 HG13 0.01 0.08 0.07 -0.04 1.21 1.33 2bq5B1 ILE 104 HG23 -0.02 -0.01 -0.13 -0.04 0.93 0.73 2bq5B1 ILE 104 HD13 0.02 -0.02 -0.05 -0.04 0.88 0.79 2bq5B1 VAL 105 H -0.03 0.47 -0.37 -0.55 8.24 7.75 2bq5B1 VAL 105 HA -0.06 0.01 0.44 -0.75 4.13 3.77 2bq5B1 VAL 105 HB -0.04 0.21 0.22 -0.04 2.12 2.47 2bq5B1 VAL 105 HG13 -0.06 -0.02 -0.12 -0.04 0.97 0.74 2bq5B1 VAL 105 HG23 -0.08 0.05 0.03 -0.04 0.95 0.90 2bq5B1 LYS 106 H -0.02 0.56 0.06 -0.55 8.42 8.47 2bq5B1 LYS 106 HA -0.02 -0.03 0.41 -0.75 4.32 3.93 2bq5B1 LYS 106 HB2 -0.01 0.15 0.21 -0.04 1.87 2.17 2bq5B1 LYS 106 HB3 -0.01 -0.05 0.02 -0.04 1.79 1.70 2bq5B1 LYS 106 HG2 -0.02 -0.04 0.07 -0.04 1.46 1.43 2bq5B1 LYS 106 HG3 -0.02 0.18 0.11 -0.04 1.46 1.69 2bq5B1 LYS 106 HD2 -0.01 -0.03 -0.02 -0.04 1.69 1.59 2bq5B1 LYS 106 HD3 -0.01 -0.01 0.01 -0.04 1.68 1.62 2bq5B1 LYS 106 HE2 -0.01 -0.00 -0.02 -0.04 2.99 2.91 2bq5B1 LYS 106 HE3 -0.01 -0.02 -0.02 -0.04 2.99 2.91 2bq5B1 ALA 107 H -0.02 0.62 -0.29 -0.55 8.40 8.17 2bq5B1 ALA 107 HA -0.01 -0.01 0.43 -0.75 4.34 4.00 2bq5B1 ALA 107 HB3 -0.01 0.04 0.08 -0.04 1.41 1.49 2bq5B1 MET 108 H -0.02 0.47 -0.17 -0.55 8.47 8.20 2bq5B1 MET 108 HA -0.01 0.00 0.47 -0.75 4.52 4.22 2bq5B1 MET 108 HB2 -0.04 0.20 0.27 -0.04 2.15 2.54 2bq5B1 MET 108 HB3 -0.03 -0.06 -0.00 -0.04 2.03 1.90 2bq5B1 MET 108 HG2 -0.02 -0.06 0.04 -0.04 2.63 2.55 2bq5B1 MET 108 HG3 -0.03 0.20 0.10 -0.04 2.56 2.80 2bq5B1 MET 108 HE3 -0.08 -0.01 -0.10 -0.04 2.10 1.87 2bq5B1 GLN 109 H -0.02 0.57 0.00 -0.55 8.47 8.47 2bq5B1 GLN 109 HA -0.02 0.01 0.35 -0.75 4.36 3.95 2bq5B1 GLN 109 HB2 -0.02 0.09 0.15 -0.04 2.15 2.33 2bq5B1 GLN 109 HB3 -0.02 -0.04 0.03 -0.04 2.02 1.95 2bq5B1 GLN 109 HG2 -0.03 -0.04 -0.00 -0.04 2.40 2.28 2bq5B1 GLN 109 HG3 -0.03 0.38 -0.05 -0.04 2.39 2.65 2bq5B1 GLN 109 HE21 -0.03 -0.02 -0.04 -0.04 6.97 6.84 2bq5B1 GLN 109 HE22 -0.04 0.01 -0.04 -0.04 7.69 7.57 2bq5B1 GLY 110 H -0.01 0.69 -0.12 -0.55 8.43 8.44 2bq5B1 GLY 110 HA2 -0.01 -0.02 0.41 -0.51 4.01 3.87 2bq5B1 GLY 110 HA3 -0.01 0.04 0.30 -0.51 4.01 3.84 2bq5B1 LEU 111 H -0.01 0.51 -0.17 -0.55 8.37 8.16 2bq5B1 LEU 111 HA -0.00 -0.07 0.38 -0.75 4.35 3.90 2bq5B1 LEU 111 HB2 -0.00 0.01 0.18 -0.04 1.64 1.78 2bq5B1 LEU 111 HB3 -0.01 0.23 0.22 -0.04 1.64 2.04 2bq5B1 LEU 111 HG 0.00 0.01 -0.26 -0.04 1.64 1.35 2bq5B1 LEU 111 HD13 0.00 -0.03 0.07 -0.04 0.93 0.93 2bq5B1 LEU 111 HD23 0.00 -0.02 -0.00 -0.04 0.89 0.84 2bq5B1 LEU 112 H -0.01 0.40 -0.28 -0.55 8.37 7.94 2bq5B1 LEU 112 HA 0.00 0.08 0.76 -0.75 4.35 4.44 2bq5B1 LEU 112 HB2 -0.00 0.05 -0.00 -0.04 1.64 1.64 2bq5B1 LEU 112 HB3 0.00 -0.07 0.10 -0.04 1.64 1.63 2bq5B1 LEU 112 HG -0.00 0.09 -0.01 -0.04 1.64 1.68 2bq5B1 LEU 112 HD13 0.00 -0.02 -0.04 -0.04 0.93 0.82 2bq5B1 LEU 112 HD23 0.01 -0.01 -0.12 -0.04 0.89 0.73 2bq5B1 LYS 113 H -0.01 0.32 -0.15 -0.55 8.42 8.04 2bq5B1 LYS 113 HA -0.01 -0.08 0.40 -0.75 4.32 3.88 2bq5B1 LYS 113 HB2 -0.01 -0.00 0.11 -0.04 1.87 1.93 2bq5B1 LYS 113 HB3 -0.01 0.05 0.09 -0.04 1.79 1.89 2bq5B1 LYS 113 HG2 -0.01 0.23 -0.14 -0.04 1.46 1.51 2bq5B1 LYS 113 HG3 -0.01 -0.11 0.10 -0.04 1.46 1.39 2bq5B1 LYS 113 HD2 -0.01 -0.05 -0.01 -0.04 1.69 1.59 2bq5B1 LYS 113 HD3 -0.01 -0.01 -0.02 -0.04 1.68 1.61 2bq5B1 LYS 113 HE2 -0.01 0.07 0.00 -0.04 2.99 3.02 2bq5B1 LYS 113 HE3 -0.01 -0.04 0.01 -0.04 2.99 2.92 2bq5B1 ASP 114 H -0.00 0.04 0.20 -0.55 8.40 8.08 2bq5B1 ASP 114 HA 0.00 0.07 0.47 -0.75 4.63 4.42 2bq5B1 ASP 114 HB2 -0.00 -0.02 0.20 -0.04 2.71 2.85 2bq5B1 ASP 114 HB3 -0.00 -0.01 0.06 -0.04 2.70 2.71 2bq5B1 GLY 115 H 0.00 0.15 0.13 -0.55 8.43 8.16 2bq5B1 GLY 115 HA2 -0.00 -0.03 0.35 -0.51 4.01 3.81 2bq5B1 GLY 115 HA3 -0.00 0.15 0.74 -0.51 4.01 4.38 2bq5B1 ASN 116 H -0.00 0.45 -0.41 -0.55 8.53 8.01 2bq5B1 ASN 116 HA -0.01 0.06 0.55 -0.75 4.76 4.61 2bq5B1 ASN 116 HB2 -0.01 0.25 0.02 -0.04 2.88 3.10 2bq5B1 ASN 116 HB3 -0.01 -0.08 0.07 -0.04 2.79 2.72 2bq5B1 ASN 116 HD21 -0.01 -0.06 -0.05 -0.04 7.03 6.87 2bq5B1 ASN 116 HD22 -0.01 0.00 -0.03 -0.04 7.74 7.66 2bq5B1 PRO 117 HA -0.03 0.04 0.37 -0.51 4.44 4.31 2bq5B1 PRO 117 HB2 -0.02 -0.03 0.14 -0.04 2.28 2.33 2bq5B1 PRO 117 HB3 -0.04 -0.00 0.07 -0.04 2.02 2.01 2bq5B1 PRO 117 HG2 -0.03 0.03 0.11 -0.04 2.03 2.09 2bq5B1 PRO 117 HG3 -0.04 0.05 0.13 -0.04 2.03 2.13 2bq5B1 PRO 117 HD2 -0.01 0.13 0.18 -0.04 3.68 3.94 2bq5B1 PRO 117 HD3 -0.02 0.16 0.27 -0.04 3.65 4.01 2bq5B1 ILE 118 H -0.00 0.17 -0.04 -0.55 8.25 7.83 2bq5B1 ILE 118 HA 0.01 -0.02 0.38 -0.75 4.18 3.79 2bq5B1 ILE 118 HB 0.00 0.30 0.16 -0.04 1.89 2.31 2bq5B1 ILE 118 HG12 -0.00 -0.05 0.12 -0.04 1.49 1.52 2bq5B1 ILE 118 HG13 0.00 0.03 0.06 -0.04 1.21 1.26 2bq5B1 ILE 118 HG23 0.01 -0.02 -0.10 -0.04 0.93 0.77 2bq5B1 ILE 118 HD13 0.00 -0.02 0.01 -0.04 0.88 0.84 2bq5B1 PRO 119 HA 0.01 -0.01 0.47 -0.51 4.44 4.39 2bq5B1 PRO 119 HB2 0.01 -0.05 -0.01 -0.04 2.28 2.19 2bq5B1 PRO 119 HB3 0.01 0.02 0.12 -0.04 2.02 2.13 2bq5B1 PRO 119 HG2 0.00 0.05 0.02 -0.04 2.03 2.06 2bq5B1 PRO 119 HG3 0.00 0.35 -0.16 -0.04 2.03 2.18 2bq5B1 PRO 119 HD2 -0.00 0.02 -0.11 -0.04 3.68 3.55 2bq5B1 PRO 119 HD3 0.00 0.17 0.22 -0.04 3.65 3.99 2bq5B1 SER 120 H 0.01 0.41 -0.46 -0.55 8.46 7.87 2bq5B1 SER 120 HA 0.02 -0.03 0.27 -0.75 4.49 4.00 2bq5B1 SER 120 HB2 0.00 0.14 0.05 -0.04 3.95 4.11 2bq5B1 SER 120 HB3 0.01 -0.08 -0.07 -0.04 3.93 3.76 2bq5B1 ALA 121 H 0.02 0.57 -0.05 -0.55 8.40 8.40 2bq5B1 ALA 121 HA 0.08 -0.01 0.32 -0.75 4.34 3.99 2bq5B1 ALA 121 HB3 0.05 0.04 -0.05 -0.04 1.41 1.40 2bq5B1 ILE 122 H 0.02 0.49 -0.03 -0.55 8.25 8.19 2bq5B1 ILE 122 HA 0.02 0.02 0.40 -0.75 4.18 3.86 2bq5B1 ILE 122 HB 0.02 0.08 0.20 -0.04 1.89 2.14 2bq5B1 ILE 122 HG12 0.02 -0.04 0.06 -0.04 1.49 1.49 2bq5B1 ILE 122 HG13 0.02 0.21 0.09 -0.04 1.21 1.48 2bq5B1 ILE 122 HG23 0.02 -0.02 -0.12 -0.04 0.93 0.77 2bq5B1 ILE 122 HD13 0.02 -0.03 -0.04 -0.04 0.88 0.79 2bq5B1 ALA 123 H 0.02 0.76 -0.04 -0.55 8.40 8.59 2bq5B1 ALA 123 HA 0.01 -0.02 0.40 -0.75 4.34 3.98 2bq5B1 ALA 123 HB3 0.02 -0.01 0.12 -0.04 1.41 1.49 2bq5B1 ALA 124 H 0.02 0.42 -0.86 -0.55 8.40 7.45 2bq5B1 ALA 124 HA 0.01 0.12 0.91 -0.75 4.34 4.63 2bq5B1 ALA 124 HB3 0.04 -0.01 0.06 -0.04 1.41 1.46 2bq5B1 ASN 125 H 0.01 0.47 0.09 -0.55 8.53 8.55 2bq5B1 ASN 125 HA 0.00 0.01 0.38 -0.75 4.76 4.39 2bq5B1 ASN 125 HB2 -0.01 0.13 -0.15 -0.04 2.88 2.81 2bq5B1 ASN 125 HB3 -0.02 -0.07 0.27 -0.04 2.79 2.93 2bq5B1 ASN 125 HD21 -0.02 -0.04 -0.03 -0.04 7.03 6.90 2bq5B1 ASN 125 HD22 -0.01 0.01 -0.12 -0.04 7.74 7.58 2bq5B1 SER 126 H 0.03 0.57 -0.09 -0.55 8.46 8.42 2bq5B1 SER 126 HA -0.00 0.15 0.96 -0.75 4.49 4.84 2bq5B1 SER 126 HB2 0.10 0.03 0.01 -0.04 3.95 4.06 2bq5B1 SER 126 HB3 0.11 -0.08 0.07 -0.04 3.93 3.99 2bq5B1 GLY 127 H 0.06 0.09 0.04 -0.55 8.43 8.07 2bq5B1 GLY 127 HA2 0.06 0.19 0.78 -0.51 4.01 4.53 2bq5B1 GLY 127 HA3 0.06 0.00 0.33 -0.51 4.01 3.90 2bq5B1 ILE 128 H 0.07 0.15 0.14 -0.55 8.25 8.07 2bq5B1 ILE 128 HA 0.05 0.15 0.79 -0.75 4.18 4.41 2bq5B1 ILE 128 HB 0.03 0.00 0.11 -0.04 1.89 1.99 2bq5B1 ILE 128 HG12 0.03 -0.03 -0.03 -0.04 1.49 1.42 2bq5B1 ILE 128 HG13 0.01 0.01 -0.01 -0.04 1.21 1.18 2bq5B1 ILE 128 HG23 -0.03 0.00 -0.05 -0.04 0.93 0.81 2bq5B1 ILE 128 HD13 0.01 0.04 -0.18 -0.04 0.88 0.70 2bq5B1 TYR 129 H -0.22 0.13 0.04 -0.55 8.29 7.69 2bq5B1 TYR 129 HA -0.00 0.17 0.47 -0.75 4.56 4.44 2bq5B1 TYR 129 HB2 -0.00 0.01 0.03 -0.04 3.06 3.05 2bq5B1 TYR 129 HB3 -0.00 0.07 -0.30 -0.04 2.98 2.71 2bq5B1 TYR 129 HD2 -0.00 0.01 -0.16 -0.04 7.15 6.95 2bq5B1 TYR 129 HE2 -0.00 0.04 -0.02 -0.04 6.85 6.83