============================================================================= 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 7.151 120.284 25.261 -99.200 -91.000 PHE 7 1.000 16.015 123.076 28.529 -99.200 -91.000 PHE 25 1.000 3.755 116.181 26.155 -99.200 -91.000 TRP 32 1.040 12.353 121.041 25.735 -99.200 -91.000 TRP6 32 1.020 11.485 119.499 27.292 -99.200 -91.000 TYR 42 0.840 24.255 119.842 21.939 -99.200 -91.000 TYR 58 0.840 8.997 114.123 37.551 -99.200 -91.000 TRP 82 1.040 32.831 110.963 19.923 -99.200 -91.000 TRP6 82 1.020 32.330 112.299 21.809 -99.200 -91.000 TYR 85 0.840 23.757 107.907 23.511 -99.200 -91.000 PHE 95 1.000 2.011 108.703 51.094 -99.200 -91.000 TYR 129 0.840 41.961 110.762 42.762 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bq5A1 ALA 1 HA 0.03 -0.01 0.19 -0.75 4.34 3.79 2bq5A1 ALA 1 HB3 0.03 -0.04 -0.03 -0.04 1.41 1.33 2bq5A1 SER 2 H 0.05 0.05 -0.03 -0.55 8.46 7.98 2bq5A1 SER 2 HA 0.09 -0.07 0.37 -0.75 4.49 4.12 2bq5A1 SER 2 HB2 0.07 0.02 0.08 -0.04 3.95 4.08 2bq5A1 SER 2 HB3 0.07 0.25 0.51 -0.04 3.93 4.71 2bq5A1 ASN 3 H 0.09 0.12 0.12 -0.55 8.53 8.32 2bq5A1 ASN 3 HA 0.09 0.22 0.63 -0.75 4.76 4.95 2bq5A1 ASN 3 HB2 0.07 0.04 0.07 -0.04 2.88 3.01 2bq5A1 ASN 3 HB3 0.04 0.02 0.05 -0.04 2.79 2.86 2bq5A1 ASN 3 HD21 0.04 0.01 -0.01 -0.04 7.03 7.03 2bq5A1 ASN 3 HD22 0.03 0.02 -0.01 -0.04 7.74 7.73 2bq5A1 PHE 4 H 0.22 -0.01 -0.23 -0.55 8.34 7.77 2bq5A1 PHE 4 HA 0.17 0.11 0.40 -0.75 4.62 4.55 2bq5A1 PHE 4 HB2 -0.09 -0.08 0.10 -0.04 3.15 3.04 2bq5A1 PHE 4 HB3 -0.06 0.03 0.18 -0.04 3.06 3.18 2bq5A1 PHE 4 HD2 -0.28 0.07 -0.08 -0.04 7.28 6.96 2bq5A1 PHE 4 HE2 -1.40 0.01 -0.10 -0.04 7.38 5.85 2bq5A1 PHE 4 HZ -0.73 -0.02 0.10 -0.04 7.32 6.63 2bq5A1 THR 5 H 0.47 0.62 0.22 -0.55 8.28 9.05 2bq5A1 THR 5 HA 0.20 0.14 0.90 -0.75 4.39 4.87 2bq5A1 THR 5 HB 0.16 -0.02 0.09 -0.04 4.32 4.51 2bq5A1 THR 5 HG23 0.12 -0.02 -0.27 -0.04 1.22 1.01 2bq5A1 GLN 6 H 0.19 0.08 0.19 -0.55 8.47 8.38 2bq5A1 GLN 6 HA 0.47 0.11 0.74 -0.75 4.36 4.92 2bq5A1 GLN 6 HB2 0.07 0.21 0.09 -0.04 2.15 2.48 2bq5A1 GLN 6 HB3 0.13 -0.08 0.20 -0.04 2.02 2.23 2bq5A1 GLN 6 HG2 0.08 -0.03 0.10 -0.04 2.40 2.50 2bq5A1 GLN 6 HG3 0.10 -0.02 -0.09 -0.04 2.39 2.34 2bq5A1 GLN 6 HE21 0.00 -0.02 -0.11 -0.04 6.97 6.79 2bq5A1 GLN 6 HE22 0.03 -0.03 -0.18 -0.04 7.69 7.47 2bq5A1 PHE 7 H -0.19 0.58 0.36 -0.55 8.34 8.53 2bq5A1 PHE 7 HA -0.01 0.12 0.66 -0.75 4.62 4.63 2bq5A1 PHE 7 HB2 -0.08 -0.05 0.06 -0.04 3.15 3.04 2bq5A1 PHE 7 HB3 -0.06 0.10 -0.20 -0.04 3.06 2.87 2bq5A1 PHE 7 HD2 -0.19 0.17 -0.25 -0.04 7.28 6.97 2bq5A1 PHE 7 HE2 -1.14 0.01 -0.14 -0.04 7.38 6.08 2bq5A1 PHE 7 HZ -0.56 -0.01 -0.12 -0.04 7.32 6.58 2bq5A1 VAL 8 H 0.13 0.18 0.10 -0.55 8.24 8.10 2bq5A1 VAL 8 HA -0.14 0.06 0.79 -0.75 4.13 4.09 2bq5A1 VAL 8 HB -0.02 0.00 -0.02 -0.04 2.12 2.04 2bq5A1 VAL 8 HG13 0.04 0.01 0.07 -0.04 0.97 1.04 2bq5A1 VAL 8 HG23 -0.05 -0.02 -0.39 -0.04 0.95 0.46 2bq5A1 LEU 9 H -0.26 0.38 0.33 -0.55 8.37 8.28 2bq5A1 LEU 9 HA 0.03 0.11 0.55 -0.75 4.35 4.29 2bq5A1 LEU 9 HB2 -0.35 -0.03 -0.01 -0.04 1.64 1.21 2bq5A1 LEU 9 HB3 -0.26 0.02 0.07 -0.04 1.64 1.42 2bq5A1 LEU 9 HG -0.01 0.02 -0.23 -0.04 1.64 1.38 2bq5A1 LEU 9 HD13 0.07 0.00 -0.02 -0.04 0.93 0.94 2bq5A1 LEU 9 HD23 0.02 -0.01 -0.10 -0.04 0.89 0.76 2bq5A1 VAL 10 H -0.14 0.42 0.16 -0.55 8.24 8.13 2bq5A1 VAL 10 HA -0.02 0.24 0.94 -0.75 4.13 4.53 2bq5A1 VAL 10 HB -0.11 -0.16 0.22 -0.04 2.12 2.03 2bq5A1 VAL 10 HG13 0.00 0.03 -0.11 -0.04 0.97 0.85 2bq5A1 VAL 10 HG23 -0.03 0.02 -0.12 -0.04 0.95 0.79 2bq5A1 ASP 11 H -0.01 0.27 0.01 -0.55 8.40 8.13 2bq5A1 ASP 11 HA -0.03 0.02 0.74 -0.75 4.63 4.61 2bq5A1 ASP 11 HB2 -0.01 0.06 -0.04 -0.04 2.71 2.68 2bq5A1 ASP 11 HB3 -0.01 0.09 0.12 -0.04 2.70 2.86 2bq5A1 ASN 12 H -0.02 0.09 -0.10 -0.55 8.53 7.95 2bq5A1 ASN 12 HA -0.01 0.23 0.77 -0.75 4.76 5.00 2bq5A1 ASN 12 HB2 -0.02 -0.05 -0.34 -0.04 2.88 2.43 2bq5A1 ASN 12 HB3 -0.01 0.08 0.12 -0.04 2.79 2.94 2bq5A1 ASN 12 HD21 -0.01 -0.03 -0.17 -0.04 7.03 6.78 2bq5A1 ASN 12 HD22 -0.03 0.19 -0.51 -0.04 7.74 7.35 2bq5A1 GLY 13 H -0.01 0.03 -0.21 -0.55 8.43 7.70 2bq5A1 GLY 13 HA2 -0.01 0.01 0.32 -0.51 4.01 3.82 2bq5A1 GLY 13 HA3 -0.01 0.16 0.43 -0.51 4.01 4.08 2bq5A1 GLY 14 H -0.01 0.06 0.01 -0.55 8.43 7.94 2bq5A1 GLY 14 HA2 -0.01 0.00 0.37 -0.51 4.01 3.86 2bq5A1 GLY 14 HA3 -0.01 0.11 0.30 -0.51 4.01 3.91 2bq5A1 THR 15 H -0.01 0.93 -0.01 -0.55 8.28 8.64 2bq5A1 THR 15 HA -0.02 0.12 1.05 -0.75 4.39 4.78 2bq5A1 THR 15 HB -0.01 -0.01 0.01 -0.04 4.32 4.27 2bq5A1 THR 15 HG23 -0.01 -0.01 -0.05 -0.04 1.22 1.11 2bq5A1 GLY 16 H -0.03 0.19 0.13 -0.55 8.43 8.18 2bq5A1 GLY 16 HA2 -0.02 0.02 0.28 -0.51 4.01 3.78 2bq5A1 GLY 16 HA3 -0.02 0.21 0.71 -0.51 4.01 4.40 2bq5A1 ASP 17 H -0.04 0.02 -0.34 -0.55 8.40 7.50 2bq5A1 ASP 17 HA -0.06 0.17 0.38 -0.75 4.63 4.37 2bq5A1 ASP 17 HB2 -0.05 0.06 -0.02 -0.04 2.71 2.66 2bq5A1 ASP 17 HB3 -0.06 0.04 -0.15 -0.04 2.70 2.50 2bq5A1 VAL 18 H -0.13 0.49 0.30 -0.55 8.24 8.35 2bq5A1 VAL 18 HA -0.24 0.13 0.75 -0.75 4.13 4.02 2bq5A1 VAL 18 HB -0.34 -0.16 0.28 -0.04 2.12 1.86 2bq5A1 VAL 18 HG13 -1.15 -0.00 -0.08 -0.04 0.97 -0.30 2bq5A1 VAL 18 HG23 -0.25 0.05 0.06 -0.04 0.95 0.77 2bq5A1 THR 19 H -0.17 0.27 0.18 -0.55 8.28 8.01 2bq5A1 THR 19 HA -0.21 0.05 1.07 -0.75 4.39 4.55 2bq5A1 THR 19 HB -0.09 -0.04 -0.11 -0.04 4.32 4.04 2bq5A1 THR 19 HG23 -0.08 0.03 0.06 -0.04 1.22 1.19 2bq5A1 VAL 20 H -0.38 0.60 0.34 -0.55 8.24 8.25 2bq5A1 VAL 20 HA -0.10 0.20 0.69 -0.75 4.13 4.16 2bq5A1 VAL 20 HB -0.51 -0.06 -0.05 -0.04 2.12 1.46 2bq5A1 VAL 20 HG13 -0.46 -0.01 -0.26 -0.04 0.97 0.20 2bq5A1 VAL 20 HG23 -0.07 -0.03 -0.40 -0.04 0.95 0.42 2bq5A1 ALA 21 H 0.07 0.61 0.27 -0.55 8.40 8.81 2bq5A1 ALA 21 HA 0.31 0.13 0.98 -0.75 4.34 5.01 2bq5A1 ALA 21 HB3 0.03 0.02 -0.00 -0.04 1.41 1.42 2bq5A1 PRO 22 HA -0.58 0.18 0.59 -0.51 4.44 4.12 2bq5A1 PRO 22 HB2 -0.51 -0.00 0.09 -0.04 2.28 1.81 2bq5A1 PRO 22 HB3 -1.66 -0.01 0.02 -0.04 2.02 0.32 2bq5A1 PRO 22 HG2 -0.19 0.20 -0.16 -0.04 2.03 1.84 2bq5A1 PRO 22 HG3 -0.13 0.06 -0.30 -0.04 2.03 1.62 2bq5A1 PRO 22 HD2 -0.01 0.08 0.15 -0.04 3.68 3.86 2bq5A1 PRO 22 HD3 0.31 0.10 -0.07 -0.04 3.65 3.96 2bq5A1 SER 23 H -0.18 0.76 0.52 -0.55 8.46 9.01 2bq5A1 SER 23 HA -0.09 0.20 1.01 -0.75 4.49 4.86 2bq5A1 SER 23 HB2 0.00 -0.05 0.01 -0.04 3.95 3.88 2bq5A1 SER 23 HB3 -0.00 0.05 -0.02 -0.04 3.93 3.91 2bq5A1 ASN 24 H -0.06 0.30 0.33 -0.55 8.53 8.55 2bq5A1 ASN 24 HA 0.01 0.03 0.46 -0.75 4.76 4.51 2bq5A1 ASN 24 HB2 0.02 0.21 -0.21 -0.04 2.88 2.87 2bq5A1 ASN 24 HB3 0.06 0.03 -0.01 -0.04 2.79 2.83 2bq5A1 ASN 24 HD21 0.03 -0.03 0.05 -0.04 7.03 7.04 2bq5A1 ASN 24 HD22 0.04 0.05 0.00 -0.04 7.74 7.79 2bq5A1 PHE 25 H 0.18 0.12 0.17 -0.55 8.34 8.26 2bq5A1 PHE 25 HA 0.06 0.37 0.80 -0.75 4.62 5.10 2bq5A1 PHE 25 HB2 0.35 -0.00 -0.07 -0.04 3.15 3.38 2bq5A1 PHE 25 HB3 0.08 -0.01 0.03 -0.04 3.06 3.12 2bq5A1 PHE 25 HD2 0.09 0.09 -0.20 -0.04 7.28 7.22 2bq5A1 PHE 25 HE2 -0.01 0.07 -0.15 -0.04 7.38 7.25 2bq5A1 PHE 25 HZ -0.05 0.01 -0.00 -0.04 7.32 7.24 2bq5A1 ALA 26 H 0.12 0.04 0.08 -0.55 8.40 8.09 2bq5A1 ALA 26 HA -0.01 0.01 0.50 -0.75 4.34 4.09 2bq5A1 ALA 26 HB3 0.03 0.03 0.11 -0.04 1.41 1.53 2bq5A1 ASN 27 H -0.04 0.11 0.21 -0.55 8.53 8.27 2bq5A1 ASN 27 HA -0.03 0.02 0.35 -0.75 4.76 4.35 2bq5A1 ASN 27 HB2 0.03 0.23 -0.15 -0.04 2.88 2.95 2bq5A1 ASN 27 HB3 0.02 0.02 0.22 -0.04 2.79 3.01 2bq5A1 ASN 27 HD21 0.01 -0.00 -0.05 -0.04 7.03 6.95 2bq5A1 ASN 27 HD22 0.02 0.05 -0.14 -0.04 7.74 7.63 2bq5A1 GLY 28 H -0.13 0.24 -0.15 -0.55 8.43 7.85 2bq5A1 GLY 28 HA2 -0.15 -0.01 0.31 -0.51 4.01 3.65 2bq5A1 GLY 28 HA3 -0.01 0.07 0.49 -0.51 4.01 4.05 2bq5A1 VAL 29 H 0.16 0.31 -0.56 -0.55 8.24 7.59 2bq5A1 VAL 29 HA 0.15 0.23 1.05 -0.75 4.13 4.80 2bq5A1 VAL 29 HB 0.11 0.02 0.01 -0.04 2.12 2.21 2bq5A1 VAL 29 HG13 0.10 0.01 -0.19 -0.04 0.97 0.84 2bq5A1 VAL 29 HG23 0.08 0.02 -0.17 -0.04 0.95 0.84 2bq5A1 ALA 30 H -0.01 0.61 0.34 -0.55 8.40 8.79 2bq5A1 ALA 30 HA -0.38 0.08 0.76 -0.75 4.34 4.04 2bq5A1 ALA 30 HB3 -1.04 -0.02 0.12 -0.04 1.41 0.43 2bq5A1 GLU 31 H -0.06 0.46 0.48 -0.55 8.60 8.94 2bq5A1 GLU 31 HA 0.22 0.37 1.25 -0.75 4.29 5.38 2bq5A1 GLU 31 HB2 0.10 0.04 -0.09 -0.04 2.09 2.09 2bq5A1 GLU 31 HB3 0.06 -0.08 0.19 -0.04 1.99 2.11 2bq5A1 GLU 31 HG2 0.13 0.01 -0.33 -0.04 2.34 2.10 2bq5A1 GLU 31 HG3 0.14 0.03 -0.02 -0.04 2.34 2.45 2bq5A1 TRP 32 H 0.51 0.73 0.44 -0.55 7.97 9.09 2bq5A1 TRP 32 HA 0.10 0.33 0.89 -0.75 4.62 5.18 2bq5A1 TRP 32 HB2 0.11 -0.03 0.06 -0.04 3.23 3.34 2bq5A1 TRP 32 HB3 -0.01 -0.06 -0.22 -0.04 3.23 2.91 2bq5A1 TRP 32 HD1 0.14 -0.10 -0.37 -0.04 7.22 6.85 2bq5A1 TRP 32 HE1 0.40 0.55 -0.07 -0.04 10.20 11.04 2bq5A1 TRP 32 HE3 0.11 0.27 -0.22 -0.04 7.59 7.71 2bq5A1 TRP 32 HZ2 -0.02 0.03 -0.07 -0.04 7.44 7.34 2bq5A1 TRP 32 HZ3 -0.10 -0.01 -0.21 -0.04 7.13 6.77 2bq5A1 TRP 32 HH2 -0.31 -0.05 -0.12 -0.04 7.19 6.68 2bq5A1 ILE 33 H 0.15 0.57 0.36 -0.55 8.25 8.78 2bq5A1 ILE 33 HA 0.12 0.28 0.86 -0.75 4.18 4.70 2bq5A1 ILE 33 HB 0.08 0.07 0.25 -0.04 1.89 2.25 2bq5A1 ILE 33 HG12 0.04 0.42 -0.15 -0.04 1.49 1.76 2bq5A1 ILE 33 HG13 0.04 -0.07 -0.02 -0.04 1.21 1.13 2bq5A1 ILE 33 HG23 0.10 -0.02 -0.21 -0.04 0.93 0.75 2bq5A1 ILE 33 HD13 0.04 -0.03 0.01 -0.04 0.88 0.86 2bq5A1 SER 34 H 0.08 0.20 0.34 -0.55 8.46 8.53 2bq5A1 SER 34 HA -0.05 0.29 0.75 -0.75 4.49 4.73 2bq5A1 SER 34 HB2 -0.04 -0.03 0.24 -0.04 3.95 4.07 2bq5A1 SER 34 HB3 -0.10 0.04 0.15 -0.04 3.93 3.98 2bq5A1 SER 35 H -0.03 0.15 0.18 -0.55 8.46 8.22 2bq5A1 SER 35 HA -0.00 0.26 0.67 -0.75 4.49 4.66 2bq5A1 SER 35 HB2 -0.02 -0.03 0.15 -0.04 3.95 4.01 2bq5A1 SER 35 HB3 -0.01 0.02 0.20 -0.04 3.93 4.09 2bq5A1 ASN 36 H 0.02 0.04 -0.52 -0.55 8.53 7.53 2bq5A1 ASN 36 HA 0.00 0.17 0.64 -0.75 4.76 4.82 2bq5A1 ASN 36 HB2 0.02 0.09 -0.29 -0.04 2.88 2.66 2bq5A1 ASN 36 HB3 0.01 -0.12 0.04 -0.04 2.79 2.68 2bq5A1 ASN 36 HD21 0.04 0.01 -0.05 -0.04 7.03 6.99 2bq5A1 ASN 36 HD22 0.01 -0.02 -0.05 -0.04 7.74 7.64 2bq5A1 SER 37 H -0.00 0.08 0.09 -0.55 8.46 8.08 2bq5A1 SER 37 HA 0.00 0.15 0.49 -0.75 4.49 4.37 2bq5A1 SER 37 HB2 -0.00 0.02 0.13 -0.04 3.95 4.06 2bq5A1 SER 37 HB3 -0.00 0.08 0.13 -0.04 3.93 4.09 2bq5A1 ARG 38 H 0.01 0.17 0.15 -0.55 8.46 8.24 2bq5A1 ARG 38 HA 0.02 0.13 0.31 -0.75 4.34 4.05 2bq5A1 ARG 38 HB2 0.01 0.01 0.16 -0.04 1.90 2.04 2bq5A1 ARG 38 HB3 0.01 0.01 0.04 -0.04 1.80 1.82 2bq5A1 ARG 38 HG2 0.02 0.00 0.00 -0.04 1.67 1.65 2bq5A1 ARG 38 HG3 0.02 0.02 0.01 -0.04 1.67 1.69 2bq5A1 ARG 38 HD2 0.02 0.03 0.01 -0.04 3.22 3.24 2bq5A1 ARG 38 HD3 0.02 0.01 0.02 -0.04 3.22 3.22 2bq5A1 SER 39 H -0.00 0.02 -0.35 -0.55 8.46 7.59 2bq5A1 SER 39 HA -0.00 0.13 0.35 -0.75 4.49 4.22 2bq5A1 SER 39 HB2 -0.01 -0.00 0.12 -0.04 3.95 4.01 2bq5A1 SER 39 HB3 -0.00 -0.04 0.07 -0.04 3.93 3.92 2bq5A1 GLN 40 H -0.01 0.38 -0.44 -0.55 8.47 7.85 2bq5A1 GLN 40 HA -0.07 0.22 0.83 -0.75 4.36 4.59 2bq5A1 GLN 40 HB2 -0.02 -0.10 -0.05 -0.04 2.15 1.94 2bq5A1 GLN 40 HB3 -0.04 -0.01 0.05 -0.04 2.02 1.97 2bq5A1 GLN 40 HG2 -0.06 0.08 -0.45 -0.04 2.40 1.93 2bq5A1 GLN 40 HG3 -0.03 -0.04 -0.48 -0.04 2.39 1.80 2bq5A1 GLN 40 HE21 -0.04 -0.01 0.02 -0.04 6.97 6.89 2bq5A1 GLN 40 HE22 -0.06 0.43 0.24 -0.04 7.69 8.27 2bq5A1 ALA 41 H 0.00 0.26 -0.20 -0.55 8.40 7.92 2bq5A1 ALA 41 HA 0.08 -0.08 0.41 -0.75 4.34 4.00 2bq5A1 ALA 41 HB3 0.05 0.04 0.02 -0.04 1.41 1.47 2bq5A1 TYR 42 H 0.26 -0.10 0.30 -0.55 8.29 8.20 2bq5A1 TYR 42 HA -0.05 0.29 0.81 -0.75 4.56 4.86 2bq5A1 TYR 42 HB2 -0.04 -0.19 0.16 -0.04 3.06 2.95 2bq5A1 TYR 42 HB3 -0.04 0.07 0.05 -0.04 2.98 3.01 2bq5A1 TYR 42 HD2 -0.05 -0.03 0.06 -0.04 7.15 7.09 2bq5A1 TYR 42 HE2 -0.05 -0.00 0.04 -0.04 6.85 6.79 2bq5A1 LYS 43 H 0.07 0.41 0.36 -0.55 8.42 8.71 2bq5A1 LYS 43 HA 0.14 0.35 1.18 -0.75 4.32 5.23 2bq5A1 LYS 43 HB2 0.07 0.03 -0.22 -0.04 1.87 1.72 2bq5A1 LYS 43 HB3 0.08 -0.07 0.02 -0.04 1.79 1.77 2bq5A1 LYS 43 HG2 0.15 0.02 -0.13 -0.04 1.46 1.47 2bq5A1 LYS 43 HG3 0.12 0.03 0.02 -0.04 1.46 1.58 2bq5A1 LYS 43 HD2 0.11 -0.04 -0.15 -0.04 1.69 1.56 2bq5A1 LYS 43 HD3 0.11 -0.01 -0.12 -0.04 1.68 1.62 2bq5A1 LYS 43 HE2 0.07 0.00 -0.09 -0.04 2.99 2.94 2bq5A1 LYS 43 HE3 0.07 0.02 -0.11 -0.04 2.99 2.93 2bq5A1 VAL 44 H 0.25 0.69 0.39 -0.55 8.24 9.01 2bq5A1 VAL 44 HA 0.14 0.31 1.09 -0.75 4.13 4.93 2bq5A1 VAL 44 HB 0.24 -0.08 0.09 -0.04 2.12 2.34 2bq5A1 VAL 44 HG13 0.02 0.01 -0.09 -0.04 0.97 0.87 2bq5A1 VAL 44 HG23 0.06 -0.02 -0.20 -0.04 0.95 0.75 2bq5A1 THR 45 H 0.17 0.72 0.44 -0.55 8.28 9.06 2bq5A1 THR 45 HA 0.32 0.45 1.22 -0.75 4.39 5.63 2bq5A1 THR 45 HB 0.14 0.04 0.04 -0.04 4.32 4.50 2bq5A1 THR 45 HG23 0.15 -0.02 -0.18 -0.04 1.22 1.13 2bq5A1 CYS 46 H 0.21 0.59 0.39 -0.55 8.50 9.14 2bq5A1 CYS 46 HA 0.14 0.30 0.98 -0.75 4.58 5.24 2bq5A1 CYS 46 HB2 0.14 0.03 -0.13 -0.04 2.97 2.97 2bq5A1 CYS 46 HB3 0.36 -0.02 -0.01 -0.04 2.97 3.26 2bq5A1 SER 47 H 0.13 0.31 0.31 -0.55 8.46 8.67 2bq5A1 SER 47 HA 0.09 0.08 0.68 -0.75 4.49 4.58 2bq5A1 SER 47 HB2 0.06 0.09 0.18 -0.04 3.95 4.24 2bq5A1 SER 47 HB3 0.09 0.07 0.05 -0.04 3.93 4.10 2bq5A1 VAL 48 H 0.01 0.30 0.29 -0.55 8.24 8.29 2bq5A1 VAL 48 HA -0.19 0.34 1.09 -0.75 4.13 4.62 2bq5A1 VAL 48 HB -0.21 0.00 -0.10 -0.04 2.12 1.77 2bq5A1 VAL 48 HG13 -1.02 -0.03 -0.09 -0.04 0.97 -0.21 2bq5A1 VAL 48 HG23 -0.04 0.01 -0.11 -0.04 0.95 0.76 2bq5A1 ARG 49 H -0.15 0.29 0.33 -0.55 8.46 8.37 2bq5A1 ARG 49 HA -0.06 0.17 0.75 -0.75 4.34 4.44 2bq5A1 ARG 49 HB2 -0.03 0.04 0.08 -0.04 1.90 1.95 2bq5A1 ARG 49 HB3 -0.03 0.08 -0.19 -0.04 1.80 1.62 2bq5A1 ARG 49 HG2 -0.04 0.03 0.09 -0.04 1.67 1.71 2bq5A1 ARG 49 HG3 -0.04 -0.13 -0.30 -0.04 1.67 1.17 2bq5A1 ARG 49 HD2 -0.01 0.05 -0.07 -0.04 3.22 3.15 2bq5A1 ARG 49 HD3 -0.01 -0.04 -0.06 -0.04 3.22 3.07 2bq5A1 GLN 50 H -0.05 0.22 0.10 -0.55 8.47 8.20 2bq5A1 GLN 50 HA -0.07 0.13 0.73 -0.75 4.36 4.40 2bq5A1 GLN 50 HB2 -0.05 -0.05 0.11 -0.04 2.15 2.12 2bq5A1 GLN 50 HB3 -0.04 -0.01 0.22 -0.04 2.02 2.15 2bq5A1 GLN 50 HG2 -0.04 -0.04 0.07 -0.04 2.40 2.35 2bq5A1 GLN 50 HG3 -0.04 0.21 0.11 -0.04 2.39 2.63 2bq5A1 GLN 50 HE21 -0.09 -0.12 -0.21 -0.04 6.97 6.51 2bq5A1 GLN 50 HE22 -0.06 0.10 -0.23 -0.04 7.69 7.46 2bq5A1 SER 51 H -0.04 0.24 -0.34 -0.55 8.46 7.78 2bq5A1 SER 51 HA -0.02 0.02 0.23 -0.75 4.49 3.97 2bq5A1 SER 51 HB2 -0.01 0.01 -0.02 -0.04 3.95 3.89 2bq5A1 SER 51 HB3 -0.02 0.03 0.01 -0.04 3.93 3.91 2bq5A1 SER 52 H -0.01 -0.02 -0.01 -0.55 8.46 7.87 2bq5A1 SER 52 HA -0.00 0.13 0.41 -0.75 4.49 4.28 2bq5A1 SER 52 HB2 0.01 0.11 0.09 -0.04 3.95 4.12 2bq5A1 SER 52 HB3 -0.00 -0.05 0.07 -0.04 3.93 3.90 2bq5A1 ALA 53 H 0.00 0.13 0.17 -0.55 8.40 8.16 2bq5A1 ALA 53 HA -0.01 0.22 0.58 -0.75 4.34 4.37 2bq5A1 ALA 53 HB3 0.00 0.01 0.13 -0.04 1.41 1.51 2bq5A1 GLN 54 H -0.01 -0.16 -0.42 -0.55 8.47 7.33 2bq5A1 GLN 54 HA -0.08 0.24 0.58 -0.75 4.36 4.34 2bq5A1 GLN 54 HB2 0.05 -0.05 -0.06 -0.04 2.15 2.06 2bq5A1 GLN 54 HB3 0.06 -0.08 0.19 -0.04 2.02 2.16 2bq5A1 GLN 54 HG2 -0.03 0.01 0.07 -0.04 2.40 2.40 2bq5A1 GLN 54 HG3 0.02 0.23 -0.48 -0.04 2.39 2.11 2bq5A1 GLN 54 HE21 0.10 -0.01 -0.03 -0.04 6.97 7.00 2bq5A1 GLN 54 HE22 0.07 0.07 -0.05 -0.04 7.69 7.73 2bq5A1 ASN 55 H -0.03 0.30 -0.10 -0.55 8.53 8.15 2bq5A1 ASN 55 HA -0.02 0.16 0.87 -0.75 4.76 5.02 2bq5A1 ASN 55 HB2 -0.01 -0.25 -0.01 -0.04 2.88 2.57 2bq5A1 ASN 55 HB3 -0.00 0.12 -0.07 -0.04 2.79 2.79 2bq5A1 ASN 55 HD21 0.03 0.05 -0.08 -0.04 7.03 6.99 2bq5A1 ASN 55 HD22 0.01 -0.00 -0.07 -0.04 7.74 7.64 2bq5A1 ARG 56 H -0.02 0.44 0.25 -0.55 8.46 8.57 2bq5A1 ARG 56 HA -0.08 0.22 1.00 -0.75 4.34 4.72 2bq5A1 ARG 56 HB2 -0.06 0.11 0.06 -0.04 1.90 1.98 2bq5A1 ARG 56 HB3 -0.16 -0.03 0.02 -0.04 1.80 1.59 2bq5A1 ARG 56 HG2 -0.12 -0.01 -0.07 -0.04 1.67 1.42 2bq5A1 ARG 56 HG3 -0.08 0.05 -0.14 -0.04 1.67 1.45 2bq5A1 ARG 56 HD2 -0.07 0.00 -0.07 -0.04 3.22 3.03 2bq5A1 ARG 56 HD3 -0.07 0.03 -0.08 -0.04 3.22 3.06 2bq5A1 LYS 57 H -0.13 0.60 0.40 -0.55 8.42 8.74 2bq5A1 LYS 57 HA -0.00 0.36 1.31 -0.75 4.32 5.23 2bq5A1 LYS 57 HB2 -0.02 -0.09 -0.12 -0.04 1.87 1.60 2bq5A1 LYS 57 HB3 -0.03 -0.04 0.18 -0.04 1.79 1.86 2bq5A1 LYS 57 HG2 0.01 -0.01 -0.13 -0.04 1.46 1.28 2bq5A1 LYS 57 HG3 0.03 0.17 -0.23 -0.04 1.46 1.39 2bq5A1 LYS 57 HD2 0.02 0.01 -0.13 -0.04 1.69 1.55 2bq5A1 LYS 57 HD3 0.02 -0.01 -0.16 -0.04 1.68 1.50 2bq5A1 LYS 57 HE2 -0.00 -0.09 -0.10 -0.04 2.99 2.76 2bq5A1 LYS 57 HE3 0.01 0.03 -0.07 -0.04 2.99 2.91 2bq5A1 TYR 58 H 0.16 0.62 0.39 -0.55 8.29 8.92 2bq5A1 TYR 58 HA 0.01 0.23 0.93 -0.75 4.56 4.98 2bq5A1 TYR 58 HB2 0.00 -0.04 0.22 -0.04 3.06 3.21 2bq5A1 TYR 58 HB3 0.00 0.02 0.01 -0.04 2.98 2.97 2bq5A1 TYR 58 HD2 0.00 0.04 -0.04 -0.04 7.15 7.11 2bq5A1 TYR 58 HE2 -0.01 0.00 -0.08 -0.04 6.85 6.73 2bq5A1 THR 59 H 0.12 0.77 0.42 -0.55 8.28 9.04 2bq5A1 THR 59 HA 0.08 0.25 1.09 -0.75 4.39 5.05 2bq5A1 THR 59 HB 0.06 -0.01 0.17 -0.04 4.32 4.50 2bq5A1 THR 59 HG23 0.06 -0.00 -0.12 -0.04 1.22 1.11 2bq5A1 ILE 60 H 0.07 0.55 0.28 -0.55 8.25 8.60 2bq5A1 ILE 60 HA 0.09 0.31 1.16 -0.75 4.18 4.98 2bq5A1 ILE 60 HB 0.03 -0.04 0.09 -0.04 1.89 1.93 2bq5A1 ILE 60 HG12 0.05 0.02 -0.03 -0.04 1.49 1.49 2bq5A1 ILE 60 HG13 0.09 -0.13 -0.26 -0.04 1.21 0.87 2bq5A1 ILE 60 HG23 0.01 0.01 -0.09 -0.04 0.93 0.82 2bq5A1 ILE 60 HD13 -0.08 -0.00 -0.08 -0.04 0.88 0.68 2bq5A1 LYS 61 H 0.10 0.77 0.46 -0.55 8.42 9.19 2bq5A1 LYS 61 HA 0.08 0.26 1.04 -0.75 4.32 4.95 2bq5A1 LYS 61 HB2 0.09 -0.01 -0.15 -0.04 1.87 1.76 2bq5A1 LYS 61 HB3 0.11 -0.07 0.07 -0.04 1.79 1.87 2bq5A1 LYS 61 HG2 0.13 0.16 0.09 -0.04 1.46 1.80 2bq5A1 LYS 61 HG3 0.12 -0.05 -0.05 -0.04 1.46 1.44 2bq5A1 LYS 61 HD2 0.13 -0.05 -0.34 -0.04 1.69 1.38 2bq5A1 LYS 61 HD3 0.18 0.00 -0.23 -0.04 1.68 1.60 2bq5A1 LYS 61 HE2 0.11 -0.01 -0.11 -0.04 2.99 2.94 2bq5A1 LYS 61 HE3 0.13 -0.01 -0.14 -0.04 2.99 2.92 2bq5A1 VAL 62 H 0.09 0.76 0.42 -0.55 8.24 8.96 2bq5A1 VAL 62 HA 0.09 0.30 1.18 -0.75 4.13 4.94 2bq5A1 VAL 62 HB 0.06 -0.06 0.12 -0.04 2.12 2.20 2bq5A1 VAL 62 HG13 0.06 0.00 -0.17 -0.04 0.97 0.83 2bq5A1 VAL 62 HG23 0.05 -0.02 -0.12 -0.04 0.95 0.82 2bq5A1 GLU 63 H 0.04 0.72 0.40 -0.55 8.60 9.22 2bq5A1 GLU 63 HA -0.17 0.27 1.10 -0.75 4.29 4.74 2bq5A1 GLU 63 HB2 -0.02 -0.08 0.22 -0.04 2.09 2.18 2bq5A1 GLU 63 HB3 -0.18 0.04 -0.03 -0.04 1.99 1.78 2bq5A1 GLU 63 HG2 -0.17 0.02 -0.08 -0.04 2.34 2.07 2bq5A1 GLU 63 HG3 0.09 -0.04 -0.24 -0.04 2.34 2.11 2bq5A1 VAL 64 H -0.19 0.71 0.33 -0.55 8.24 8.54 2bq5A1 VAL 64 HA -0.45 0.17 1.00 -0.75 4.13 4.09 2bq5A1 VAL 64 HB -0.05 -0.06 0.22 -0.04 2.12 2.19 2bq5A1 VAL 64 HG13 -0.11 0.01 -0.08 -0.04 0.97 0.75 2bq5A1 VAL 64 HG23 0.04 -0.00 -0.11 -0.04 0.95 0.84 2bq5A1 PRO 65 HA -0.36 0.14 0.82 -0.51 4.44 4.52 2bq5A1 PRO 65 HB2 -0.29 -0.04 -0.09 -0.04 2.28 1.82 2bq5A1 PRO 65 HB3 -0.27 0.07 -0.06 -0.04 2.02 1.72 2bq5A1 PRO 65 HG2 -0.55 -0.08 0.05 -0.04 2.03 1.41 2bq5A1 PRO 65 HG3 -0.38 0.26 -0.29 -0.04 2.03 1.59 2bq5A1 PRO 65 HD2 -1.83 0.02 0.28 -0.04 3.68 2.10 2bq5A1 PRO 65 HD3 -0.63 0.26 0.16 -0.04 3.65 3.39 2bq5A1 LYS 66 H -0.60 0.51 0.25 -0.55 8.42 8.02 2bq5A1 LYS 66 HA -0.57 0.16 0.85 -0.75 4.32 4.00 2bq5A1 LYS 66 HB2 -2.63 0.04 0.03 -0.04 1.87 -0.72 2bq5A1 LYS 66 HB3 -1.76 -0.17 0.30 -0.04 1.79 0.12 2bq5A1 LYS 66 HG2 -1.04 -0.02 0.02 -0.04 1.46 0.37 2bq5A1 LYS 66 HG3 -0.59 0.02 -0.01 -0.04 1.46 0.84 2bq5A1 LYS 66 HD2 -0.37 0.05 0.09 -0.04 1.69 1.41 2bq5A1 LYS 66 HD3 -0.45 0.00 0.01 -0.04 1.68 1.20 2bq5A1 LYS 66 HE2 0.11 -0.03 -0.00 -0.04 2.99 3.03 2bq5A1 LYS 66 HE3 -0.09 0.03 0.00 -0.04 2.99 2.88 2bq5A1 VAL 67 H -0.26 0.23 -0.05 -0.55 8.24 7.61 2bq5A1 VAL 67 HA -0.17 0.14 0.54 -0.75 4.13 3.89 2bq5A1 VAL 67 HB -0.08 -0.02 -0.03 -0.04 2.12 1.95 2bq5A1 VAL 67 HG13 -0.08 0.01 0.04 -0.04 0.97 0.90 2bq5A1 VAL 67 HG23 -0.10 0.02 0.09 -0.04 0.95 0.92 2bq5A1 ALA 68 H -0.09 0.81 0.51 -0.55 8.40 9.08 2bq5A1 ALA 68 HA -0.06 0.04 0.51 -0.75 4.34 4.08 2bq5A1 ALA 68 HB3 -0.07 0.03 -0.04 -0.04 1.41 1.28 2bq5A1 THR 69 H -0.03 0.18 0.14 -0.55 8.28 8.02 2bq5A1 THR 69 HA -0.02 0.25 1.10 -0.75 4.39 4.96 2bq5A1 THR 69 HB -0.01 -0.02 0.13 -0.04 4.32 4.38 2bq5A1 THR 69 HG23 -0.01 0.00 -0.29 -0.04 1.22 0.88 2bq5A1 GLN 70 H -0.01 0.56 0.27 -0.55 8.47 8.74 2bq5A1 GLN 70 HA -0.00 0.16 0.92 -0.75 4.36 4.69 2bq5A1 GLN 70 HB2 -0.00 0.03 -0.11 -0.04 2.15 2.02 2bq5A1 GLN 70 HB3 -0.00 0.04 0.03 -0.04 2.02 2.05 2bq5A1 GLN 70 HG2 0.00 -0.06 -0.50 -0.04 2.40 1.81 2bq5A1 GLN 70 HG3 0.01 -0.02 -0.11 -0.04 2.39 2.23 2bq5A1 GLN 70 HE21 0.02 0.01 -0.06 -0.04 6.97 6.90 2bq5A1 GLN 70 HE22 0.01 0.00 -0.06 -0.04 7.69 7.60 2bq5A1 THR 71 H 0.00 0.19 0.11 -0.55 8.28 8.03 2bq5A1 THR 71 HA 0.00 0.21 0.61 -0.75 4.39 4.45 2bq5A1 THR 71 HB 0.00 -0.00 0.16 -0.04 4.32 4.44 2bq5A1 THR 71 HG23 0.00 -0.03 -0.30 -0.04 1.22 0.85 2bq5A1 VAL 72 H 0.00 0.69 0.23 -0.55 8.24 8.61 2bq5A1 VAL 72 HA 0.00 0.12 0.95 -0.75 4.13 4.45 2bq5A1 VAL 72 HB 0.00 0.06 0.14 -0.04 2.12 2.28 2bq5A1 VAL 72 HG13 0.00 -0.00 -0.13 -0.04 0.97 0.80 2bq5A1 VAL 72 HG23 0.00 0.00 -0.19 -0.04 0.95 0.73 2bq5A1 GLY 73 H 0.00 0.19 0.12 -0.55 8.43 8.20 2bq5A1 GLY 73 HA2 0.00 0.03 0.33 -0.51 4.01 3.87 2bq5A1 GLY 73 HA3 0.00 0.12 0.50 -0.51 4.01 4.13 2bq5A1 GLY 74 H 0.00 0.09 -0.18 -0.55 8.43 7.80 2bq5A1 GLY 74 HA2 0.00 -0.01 0.23 -0.51 4.01 3.73 2bq5A1 GLY 74 HA3 0.00 0.12 0.40 -0.51 4.01 4.01 2bq5A1 VAL 75 H 0.00 0.23 -0.88 -0.55 8.24 7.04 2bq5A1 VAL 75 HA 0.00 0.16 0.92 -0.75 4.13 4.46 2bq5A1 VAL 75 HB 0.00 0.09 -0.02 -0.04 2.12 2.15 2bq5A1 VAL 75 HG13 -0.00 0.02 -0.05 -0.04 0.97 0.90 2bq5A1 VAL 75 HG23 0.00 0.05 -0.16 -0.04 0.95 0.80 2bq5A1 GLU 76 H -0.00 0.15 0.11 -0.55 8.60 8.31 2bq5A1 GLU 76 HA -0.00 0.20 0.79 -0.75 4.29 4.53 2bq5A1 GLU 76 HB2 -0.00 -0.01 0.01 -0.04 2.09 2.05 2bq5A1 GLU 76 HB3 -0.00 0.02 -0.13 -0.04 1.99 1.83 2bq5A1 GLU 76 HG2 -0.00 -0.03 -0.22 -0.04 2.34 2.04 2bq5A1 GLU 76 HG3 -0.00 0.00 -0.01 -0.04 2.34 2.29 2bq5A1 LEU 77 H -0.00 0.74 0.35 -0.55 8.37 8.91 2bq5A1 LEU 77 HA -0.01 0.18 0.94 -0.75 4.35 4.71 2bq5A1 LEU 77 HB2 -0.00 -0.02 0.06 -0.04 1.64 1.63 2bq5A1 LEU 77 HB3 -0.00 0.06 0.02 -0.04 1.64 1.67 2bq5A1 LEU 77 HG -0.00 -0.02 -0.48 -0.04 1.64 1.09 2bq5A1 LEU 77 HD13 0.00 -0.01 -0.04 -0.04 0.93 0.84 2bq5A1 LEU 77 HD23 -0.00 0.02 -0.01 -0.04 0.89 0.86 2bq5A1 PRO 78 HA -0.02 0.10 0.63 -0.51 4.44 4.64 2bq5A1 PRO 78 HB2 -0.02 -0.02 0.02 -0.04 2.28 2.22 2bq5A1 PRO 78 HB3 -0.01 0.03 0.09 -0.04 2.02 2.08 2bq5A1 PRO 78 HG2 -0.01 -0.02 0.18 -0.04 2.03 2.14 2bq5A1 PRO 78 HG3 -0.01 0.02 0.11 -0.04 2.03 2.11 2bq5A1 PRO 78 HD2 -0.01 0.11 0.27 -0.04 3.68 4.00 2bq5A1 PRO 78 HD3 -0.01 0.16 0.18 -0.04 3.65 3.94 2bq5A1 VAL 79 H -0.04 0.61 0.43 -0.55 8.24 8.69 2bq5A1 VAL 79 HA -0.03 0.10 0.47 -0.75 4.13 3.91 2bq5A1 VAL 79 HB -0.02 0.05 -0.31 -0.04 2.12 1.80 2bq5A1 VAL 79 HG13 -0.02 -0.01 -0.18 -0.04 0.97 0.71 2bq5A1 VAL 79 HG23 -0.02 0.03 0.05 -0.04 0.95 0.97 2bq5A1 ALA 80 H -0.05 0.23 0.12 -0.55 8.40 8.14 2bq5A1 ALA 80 HA -0.18 0.14 0.81 -0.75 4.34 4.35 2bq5A1 ALA 80 HB3 -0.15 0.01 -0.01 -0.04 1.41 1.23 2bq5A1 ALA 81 H -0.27 0.74 0.22 -0.55 8.40 8.55 2bq5A1 ALA 81 HA -0.02 -0.01 0.35 -0.75 4.34 3.91 2bq5A1 ALA 81 HB3 -0.17 -0.01 0.08 -0.04 1.41 1.27 2bq5A1 TRP 82 H -0.48 0.23 -0.05 -0.55 7.97 7.12 2bq5A1 TRP 82 HA 0.01 0.10 0.36 -0.75 4.62 4.33 2bq5A1 TRP 82 HB2 0.01 0.02 0.09 -0.04 3.23 3.31 2bq5A1 TRP 82 HB3 0.01 0.15 0.10 -0.04 3.23 3.45 2bq5A1 TRP 82 HD1 -0.00 0.06 -0.25 -0.04 7.22 6.99 2bq5A1 TRP 82 HE1 -0.01 0.00 -0.05 -0.04 10.20 10.10 2bq5A1 TRP 82 HE3 -0.04 0.06 -0.62 -0.04 7.59 6.95 2bq5A1 TRP 82 HZ2 -0.01 0.01 -0.04 -0.04 7.44 7.35 2bq5A1 TRP 82 HZ3 -0.05 0.01 -0.18 -0.04 7.13 6.87 2bq5A1 TRP 82 HH2 -0.02 0.02 -0.07 -0.04 7.19 7.07 2bq5A1 ARG 83 H 0.33 0.22 0.16 -0.55 8.46 8.62 2bq5A1 ARG 83 HA -0.07 0.26 1.04 -0.75 4.34 4.81 2bq5A1 ARG 83 HB2 -0.11 -0.04 -0.03 -0.04 1.90 1.68 2bq5A1 ARG 83 HB3 -0.67 0.04 -0.15 -0.04 1.80 0.98 2bq5A1 ARG 83 HG2 -0.26 0.02 -0.22 -0.04 1.67 1.17 2bq5A1 ARG 83 HG3 -0.14 -0.05 -0.37 -0.04 1.67 1.08 2bq5A1 ARG 83 HD2 0.01 -0.03 -0.12 -0.04 3.22 3.04 2bq5A1 ARG 83 HD3 -0.16 -0.01 -0.13 -0.04 3.22 2.88 2bq5A1 SER 84 H -0.10 0.69 0.32 -0.55 8.46 8.83 2bq5A1 SER 84 HA 0.14 0.13 0.88 -0.75 4.49 4.88 2bq5A1 SER 84 HB2 0.31 0.03 0.03 -0.04 3.95 4.28 2bq5A1 SER 84 HB3 0.06 -0.05 0.19 -0.04 3.93 4.09 2bq5A1 TYR 85 H 0.27 0.19 0.16 -0.55 8.29 8.36 2bq5A1 TYR 85 HA 0.05 0.32 1.28 -0.75 4.56 5.46 2bq5A1 TYR 85 HB2 0.04 -0.02 0.09 -0.04 3.06 3.13 2bq5A1 TYR 85 HB3 0.04 0.03 -0.06 -0.04 2.98 2.94 2bq5A1 TYR 85 HD2 0.05 0.03 -0.08 -0.04 7.15 7.10 2bq5A1 TYR 85 HE2 0.06 0.02 -0.08 -0.04 6.85 6.80 2bq5A1 LEU 86 H 0.11 0.75 0.39 -0.55 8.37 9.07 2bq5A1 LEU 86 HA 0.08 0.17 0.98 -0.75 4.35 4.82 2bq5A1 LEU 86 HB2 0.06 0.03 -0.01 -0.04 1.64 1.68 2bq5A1 LEU 86 HB3 0.06 -0.01 0.18 -0.04 1.64 1.83 2bq5A1 LEU 86 HG 0.05 -0.05 -0.46 -0.04 1.64 1.14 2bq5A1 LEU 86 HD13 0.04 -0.01 -0.03 -0.04 0.93 0.89 2bq5A1 LEU 86 HD23 0.03 -0.00 -0.09 -0.04 0.89 0.79 2bq5A1 ALA 87 H 0.06 0.29 0.18 -0.55 8.40 8.39 2bq5A1 ALA 87 HA 0.07 0.26 1.08 -0.75 4.34 5.00 2bq5A1 ALA 87 HB3 0.06 -0.00 0.00 -0.04 1.41 1.43 2bq5A1 MET 88 H 0.05 0.76 0.35 -0.55 8.47 9.08 2bq5A1 MET 88 HA 0.03 0.15 0.92 -0.75 4.52 4.87 2bq5A1 MET 88 HB2 0.02 0.01 0.01 -0.04 2.15 2.15 2bq5A1 MET 88 HB3 0.02 0.04 -0.13 -0.04 2.03 1.92 2bq5A1 MET 88 HG2 0.03 0.04 -0.08 -0.04 2.63 2.58 2bq5A1 MET 88 HG3 0.03 -0.10 -0.03 -0.04 2.56 2.41 2bq5A1 MET 88 HE3 0.00 0.01 -0.11 -0.04 2.10 1.96 2bq5A1 LYS 89 H 0.03 0.24 0.20 -0.55 8.42 8.34 2bq5A1 LYS 89 HA 0.06 0.36 1.09 -0.75 4.32 5.08 2bq5A1 LYS 89 HB2 0.03 -0.03 0.00 -0.04 1.87 1.84 2bq5A1 LYS 89 HB3 0.03 -0.04 0.02 -0.04 1.79 1.77 2bq5A1 LYS 89 HG2 0.03 -0.06 -0.07 -0.04 1.46 1.32 2bq5A1 LYS 89 HG3 0.05 0.16 0.10 -0.04 1.46 1.72 2bq5A1 LYS 89 HD2 0.02 -0.03 -0.06 -0.04 1.69 1.59 2bq5A1 LYS 89 HD3 0.03 -0.01 -0.07 -0.04 1.68 1.59 2bq5A1 LYS 89 HE2 0.04 0.05 -0.11 -0.04 2.99 2.93 2bq5A1 LYS 89 HE3 0.03 -0.07 -0.24 -0.04 2.99 2.68 2bq5A1 LEU 90 H 0.10 0.64 0.30 -0.55 8.37 8.87 2bq5A1 LEU 90 HA 0.05 0.17 0.97 -0.75 4.35 4.79 2bq5A1 LEU 90 HB2 0.04 0.04 -0.09 -0.04 1.64 1.59 2bq5A1 LEU 90 HB3 0.15 -0.07 0.18 -0.04 1.64 1.86 2bq5A1 LEU 90 HG 0.10 -0.02 -0.27 -0.04 1.64 1.41 2bq5A1 LEU 90 HD13 0.02 0.01 0.00 -0.04 0.93 0.92 2bq5A1 LEU 90 HD23 -0.07 -0.01 -0.07 -0.04 0.89 0.71 2bq5A1 THR 91 H 0.05 0.23 0.16 -0.55 8.28 8.17 2bq5A1 THR 91 HA 0.05 0.35 1.23 -0.75 4.39 5.26 2bq5A1 THR 91 HB 0.03 -0.00 0.14 -0.04 4.32 4.45 2bq5A1 THR 91 HG23 0.02 -0.01 -0.09 -0.04 1.22 1.10 2bq5A1 ILE 92 H 0.05 0.55 0.31 -0.55 8.25 8.61 2bq5A1 ILE 92 HA 0.05 0.23 1.04 -0.75 4.18 4.75 2bq5A1 ILE 92 HB 0.08 -0.03 0.09 -0.04 1.89 1.99 2bq5A1 ILE 92 HG12 0.07 0.06 -0.17 -0.04 1.49 1.41 2bq5A1 ILE 92 HG13 0.13 -0.08 -0.38 -0.04 1.21 0.84 2bq5A1 ILE 92 HG23 0.05 0.05 -0.07 -0.04 0.93 0.92 2bq5A1 ILE 92 HD13 0.14 -0.01 -0.07 -0.04 0.88 0.90 2bq5A1 PRO 93 HA 0.02 0.18 0.63 -0.51 4.44 4.76 2bq5A1 PRO 93 HB2 0.25 -0.07 0.08 -0.04 2.28 2.50 2bq5A1 PRO 93 HB3 0.13 0.07 0.16 -0.04 2.02 2.33 2bq5A1 PRO 93 HG2 0.10 -0.06 0.10 -0.04 2.03 2.13 2bq5A1 PRO 93 HG3 0.09 0.08 0.09 -0.04 2.03 2.26 2bq5A1 PRO 93 HD2 0.05 0.11 0.29 -0.04 3.68 4.09 2bq5A1 PRO 93 HD3 0.05 0.19 0.18 -0.04 3.65 4.03 2bq5A1 ILE 94 H -0.17 0.51 0.21 -0.55 8.25 8.25 2bq5A1 ILE 94 HA -0.13 0.10 0.30 -0.75 4.18 3.69 2bq5A1 ILE 94 HB -0.30 0.02 0.03 -0.04 1.89 1.60 2bq5A1 ILE 94 HG12 -0.75 0.03 0.13 -0.04 1.49 0.86 2bq5A1 ILE 94 HG13 -1.50 0.01 -0.18 -0.04 1.21 -0.51 2bq5A1 ILE 94 HG23 -0.16 0.04 -0.28 -0.04 0.93 0.49 2bq5A1 ILE 94 HD13 -0.40 0.01 0.02 -0.04 0.88 0.47 2bq5A1 PHE 95 H -0.17 0.01 -0.46 -0.55 8.34 7.16 2bq5A1 PHE 95 HA 0.01 0.11 0.40 -0.75 4.62 4.38 2bq5A1 PHE 95 HB2 0.01 -0.01 -0.03 -0.04 3.15 3.07 2bq5A1 PHE 95 HB3 0.01 -0.00 0.08 -0.04 3.06 3.10 2bq5A1 PHE 95 HD2 0.00 0.00 0.01 -0.04 7.28 7.25 2bq5A1 PHE 95 HE2 0.00 0.01 0.01 -0.04 7.38 7.36 2bq5A1 PHE 95 HZ 0.00 0.02 0.00 -0.04 7.32 7.30 2bq5A1 ALA 96 H 0.06 0.53 -0.38 -0.55 8.40 8.06 2bq5A1 ALA 96 HA 0.07 -0.08 0.48 -0.75 4.34 4.05 2bq5A1 ALA 96 HB3 0.05 -0.00 0.02 -0.04 1.41 1.44 2bq5A1 THR 97 H 0.04 0.02 0.23 -0.55 8.28 8.02 2bq5A1 THR 97 HA 0.03 0.25 0.54 -0.75 4.39 4.46 2bq5A1 THR 97 HB 0.02 -0.30 0.12 -0.04 4.32 4.12 2bq5A1 THR 97 HG23 0.02 -0.05 0.19 -0.04 1.22 1.34 2bq5A1 ASN 98 H 0.02 0.21 0.18 -0.55 8.53 8.40 2bq5A1 ASN 98 HA 0.01 0.15 0.46 -0.75 4.76 4.63 2bq5A1 ASN 98 HB2 0.01 -0.02 0.11 -0.04 2.88 2.94 2bq5A1 ASN 98 HB3 0.01 0.05 0.04 -0.04 2.79 2.85 2bq5A1 ASN 98 HD21 0.01 0.07 0.04 -0.04 7.03 7.12 2bq5A1 ASN 98 HD22 0.01 -0.04 0.09 -0.04 7.74 7.76 2bq5A1 SER 99 H 0.01 0.08 -0.03 -0.55 8.46 7.98 2bq5A1 SER 99 HA 0.00 0.12 0.38 -0.75 4.49 4.24 2bq5A1 SER 99 HB2 0.01 0.08 0.00 -0.04 3.95 4.00 2bq5A1 SER 99 HB3 0.01 0.06 0.10 -0.04 3.93 4.05 2bq5A1 ASP 100 H 0.02 -0.04 -0.38 -0.55 8.40 7.45 2bq5A1 ASP 100 HA 0.01 0.08 0.34 -0.75 4.63 4.31 2bq5A1 ASP 100 HB2 0.03 0.14 0.15 -0.04 2.71 2.99 2bq5A1 ASP 100 HB3 0.03 0.07 0.00 -0.04 2.70 2.76 2bq5A1 CYS 101 H 0.02 0.54 -0.19 -0.55 8.50 8.33 2bq5A1 CYS 101 HA 0.01 0.01 0.41 -0.75 4.58 4.26 2bq5A1 CYS 101 HB2 0.01 0.06 0.13 -0.04 2.97 3.13 2bq5A1 CYS 101 HB3 -0.00 -0.03 -0.03 -0.04 2.97 2.86 2bq5A1 GLU 102 H -0.00 0.65 -0.15 -0.55 8.60 8.55 2bq5A1 GLU 102 HA -0.03 -0.00 0.40 -0.75 4.29 3.91 2bq5A1 GLU 102 HB2 -0.01 0.16 0.15 -0.04 2.09 2.35 2bq5A1 GLU 102 HB3 -0.01 -0.04 0.01 -0.04 1.99 1.91 2bq5A1 GLU 102 HG2 -0.02 -0.03 0.03 -0.04 2.34 2.28 2bq5A1 GLU 102 HG3 -0.01 0.05 0.05 -0.04 2.34 2.38 2bq5A1 LEU 103 H -0.00 0.38 -0.42 -0.55 8.37 7.79 2bq5A1 LEU 103 HA -0.01 0.01 0.41 -0.75 4.35 4.00 2bq5A1 LEU 103 HB2 0.00 0.08 0.18 -0.04 1.64 1.85 2bq5A1 LEU 103 HB3 0.00 0.09 0.14 -0.04 1.64 1.83 2bq5A1 LEU 103 HG -0.00 -0.02 -0.03 -0.04 1.64 1.54 2bq5A1 LEU 103 HD13 -0.00 -0.01 0.02 -0.04 0.93 0.90 2bq5A1 LEU 103 HD23 0.00 -0.01 0.00 -0.04 0.89 0.85 2bq5A1 ILE 104 H -0.01 0.34 -0.07 -0.55 8.25 7.96 2bq5A1 ILE 104 HA -0.01 0.00 0.37 -0.75 4.18 3.79 2bq5A1 ILE 104 HB -0.02 0.20 0.19 -0.04 1.89 2.23 2bq5A1 ILE 104 HG12 0.01 -0.02 0.06 -0.04 1.49 1.49 2bq5A1 ILE 104 HG13 0.01 0.12 0.12 -0.04 1.21 1.42 2bq5A1 ILE 104 HG23 -0.02 -0.02 -0.12 -0.04 0.93 0.74 2bq5A1 ILE 104 HD13 0.02 -0.02 -0.01 -0.04 0.88 0.84 2bq5A1 VAL 105 H -0.04 0.50 -0.17 -0.55 8.24 7.98 2bq5A1 VAL 105 HA -0.06 0.01 0.37 -0.75 4.13 3.70 2bq5A1 VAL 105 HB -0.05 0.12 0.15 -0.04 2.12 2.31 2bq5A1 VAL 105 HG13 -0.07 -0.01 -0.12 -0.04 0.97 0.73 2bq5A1 VAL 105 HG23 -0.08 0.05 0.00 -0.04 0.95 0.88 2bq5A1 LYS 106 H -0.03 0.67 -0.01 -0.55 8.42 8.50 2bq5A1 LYS 106 HA -0.03 -0.01 0.42 -0.75 4.32 3.94 2bq5A1 LYS 106 HB2 -0.02 0.10 0.15 -0.04 1.87 2.06 2bq5A1 LYS 106 HB3 -0.02 -0.06 0.07 -0.04 1.79 1.74 2bq5A1 LYS 106 HG2 -0.02 -0.07 0.06 -0.04 1.46 1.38 2bq5A1 LYS 106 HG3 -0.02 0.47 0.17 -0.04 1.46 2.03 2bq5A1 LYS 106 HD2 -0.01 -0.05 -0.11 -0.04 1.69 1.48 2bq5A1 LYS 106 HD3 -0.01 -0.01 -0.01 -0.04 1.68 1.61 2bq5A1 LYS 106 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.91 2bq5A1 LYS 106 HE3 -0.01 -0.02 -0.02 -0.04 2.99 2.90 2bq5A1 ALA 107 H -0.02 0.60 -0.27 -0.55 8.40 8.16 2bq5A1 ALA 107 HA -0.01 -0.01 0.44 -0.75 4.34 4.01 2bq5A1 ALA 107 HB3 -0.01 0.04 0.11 -0.04 1.41 1.50 2bq5A1 MET 108 H -0.03 0.51 -0.08 -0.55 8.47 8.33 2bq5A1 MET 108 HA -0.02 0.01 0.46 -0.75 4.52 4.22 2bq5A1 MET 108 HB2 -0.04 0.15 0.16 -0.04 2.15 2.37 2bq5A1 MET 108 HB3 -0.04 -0.05 0.00 -0.04 2.03 1.91 2bq5A1 MET 108 HG2 -0.02 -0.05 0.03 -0.04 2.63 2.55 2bq5A1 MET 108 HG3 -0.03 0.20 0.04 -0.04 2.56 2.73 2bq5A1 MET 108 HE3 -0.08 -0.01 -0.14 -0.04 2.10 1.83 2bq5A1 GLN 109 H -0.03 0.44 -0.23 -0.55 8.47 8.10 2bq5A1 GLN 109 HA -0.03 0.04 0.46 -0.75 4.36 4.08 2bq5A1 GLN 109 HB2 -0.03 0.14 0.16 -0.04 2.15 2.38 2bq5A1 GLN 109 HB3 -0.03 -0.05 0.03 -0.04 2.02 1.93 2bq5A1 GLN 109 HG2 -0.05 -0.05 -0.02 -0.04 2.40 2.24 2bq5A1 GLN 109 HG3 -0.04 0.47 0.10 -0.04 2.39 2.87 2bq5A1 GLN 109 HE21 -0.05 -0.03 -0.05 -0.04 6.97 6.80 2bq5A1 GLN 109 HE22 -0.06 0.00 -0.05 -0.04 7.69 7.54 2bq5A1 GLY 110 H -0.02 0.53 -0.07 -0.55 8.43 8.32 2bq5A1 GLY 110 HA2 -0.01 -0.01 0.40 -0.51 4.01 3.88 2bq5A1 GLY 110 HA3 -0.01 0.04 0.33 -0.51 4.01 3.86 2bq5A1 LEU 111 H -0.01 0.39 -0.33 -0.55 8.37 7.87 2bq5A1 LEU 111 HA -0.01 -0.04 0.38 -0.75 4.35 3.94 2bq5A1 LEU 111 HB2 -0.01 0.04 0.15 -0.04 1.64 1.78 2bq5A1 LEU 111 HB3 -0.01 0.22 0.13 -0.04 1.64 1.95 2bq5A1 LEU 111 HG -0.00 -0.02 -0.13 -0.04 1.64 1.45 2bq5A1 LEU 111 HD13 -0.00 -0.02 0.05 -0.04 0.93 0.91 2bq5A1 LEU 111 HD23 -0.00 -0.01 -0.01 -0.04 0.89 0.83 2bq5A1 LEU 112 H -0.01 0.33 -0.33 -0.55 8.37 7.81 2bq5A1 LEU 112 HA -0.00 0.12 0.80 -0.75 4.35 4.51 2bq5A1 LEU 112 HB2 -0.01 0.06 0.05 -0.04 1.64 1.69 2bq5A1 LEU 112 HB3 -0.00 -0.06 0.15 -0.04 1.64 1.69 2bq5A1 LEU 112 HG -0.01 0.06 -0.03 -0.04 1.64 1.62 2bq5A1 LEU 112 HD13 -0.01 -0.02 -0.02 -0.04 0.93 0.85 2bq5A1 LEU 112 HD23 0.00 -0.00 -0.09 -0.04 0.89 0.76 2bq5A1 LYS 113 H -0.01 0.31 -0.26 -0.55 8.42 7.90 2bq5A1 LYS 113 HA -0.01 -0.02 0.49 -0.75 4.32 4.03 2bq5A1 LYS 113 HB2 -0.01 0.03 0.10 -0.04 1.87 1.95 2bq5A1 LYS 113 HB3 -0.01 0.04 0.11 -0.04 1.79 1.90 2bq5A1 LYS 113 HG2 -0.01 0.21 -0.19 -0.04 1.46 1.44 2bq5A1 LYS 113 HG3 -0.01 -0.10 0.07 -0.04 1.46 1.38 2bq5A1 LYS 113 HD2 -0.01 -0.03 -0.01 -0.04 1.69 1.60 2bq5A1 LYS 113 HD3 -0.01 -0.01 -0.01 -0.04 1.68 1.61 2bq5A1 LYS 113 HE2 -0.01 0.03 -0.00 -0.04 2.99 2.97 2bq5A1 LYS 113 HE3 -0.01 -0.03 0.01 -0.04 2.99 2.92 2bq5A1 ASP 114 H -0.01 0.07 0.19 -0.55 8.40 8.10 2bq5A1 ASP 114 HA -0.00 0.04 0.36 -0.75 4.63 4.28 2bq5A1 ASP 114 HB2 -0.00 -0.04 0.16 -0.04 2.71 2.78 2bq5A1 ASP 114 HB3 -0.00 0.02 -0.01 -0.04 2.70 2.66 2bq5A1 GLY 115 H -0.01 0.14 0.08 -0.55 8.43 8.10 2bq5A1 GLY 115 HA2 -0.01 -0.03 0.34 -0.51 4.01 3.80 2bq5A1 GLY 115 HA3 -0.01 0.17 0.81 -0.51 4.01 4.46 2bq5A1 ASN 116 H -0.01 0.54 -0.31 -0.55 8.53 8.21 2bq5A1 ASN 116 HA -0.02 0.07 0.49 -0.75 4.76 4.55 2bq5A1 ASN 116 HB2 -0.01 0.15 0.06 -0.04 2.88 3.04 2bq5A1 ASN 116 HB3 -0.01 -0.08 0.10 -0.04 2.79 2.76 2bq5A1 ASN 116 HD21 -0.01 -0.05 -0.03 -0.04 7.03 6.90 2bq5A1 ASN 116 HD22 -0.01 -0.01 -0.04 -0.04 7.74 7.64 2bq5A1 PRO 117 HA -0.03 0.06 0.39 -0.51 4.44 4.34 2bq5A1 PRO 117 HB2 -0.02 -0.03 0.14 -0.04 2.28 2.33 2bq5A1 PRO 117 HB3 -0.03 0.01 0.09 -0.04 2.02 2.04 2bq5A1 PRO 117 HG2 -0.02 0.02 0.11 -0.04 2.03 2.10 2bq5A1 PRO 117 HG3 -0.03 0.06 0.14 -0.04 2.03 2.16 2bq5A1 PRO 117 HD2 -0.02 0.12 0.19 -0.04 3.68 3.93 2bq5A1 PRO 117 HD3 -0.02 0.15 0.26 -0.04 3.65 4.00 2bq5A1 ILE 118 H -0.01 0.17 -0.08 -0.55 8.25 7.78 2bq5A1 ILE 118 HA -0.00 0.01 0.47 -0.75 4.18 3.90 2bq5A1 ILE 118 HB -0.00 0.25 0.17 -0.04 1.89 2.27 2bq5A1 ILE 118 HG12 0.00 -0.04 0.02 -0.04 1.49 1.43 2bq5A1 ILE 118 HG13 -0.00 -0.05 0.07 -0.04 1.21 1.18 2bq5A1 ILE 118 HG23 0.01 -0.01 -0.13 -0.04 0.93 0.76 2bq5A1 ILE 118 HD13 0.00 0.00 0.03 -0.04 0.88 0.87 2bq5A1 PRO 119 HA 0.01 0.00 0.42 -0.51 4.44 4.36 2bq5A1 PRO 119 HB2 0.00 -0.03 -0.07 -0.04 2.28 2.15 2bq5A1 PRO 119 HB3 0.00 0.03 0.09 -0.04 2.02 2.10 2bq5A1 PRO 119 HG2 -0.00 0.04 -0.10 -0.04 2.03 1.93 2bq5A1 PRO 119 HG3 -0.00 0.12 -0.42 -0.04 2.03 1.68 2bq5A1 PRO 119 HD2 -0.01 0.01 -0.09 -0.04 3.68 3.55 2bq5A1 PRO 119 HD3 -0.00 0.29 0.27 -0.04 3.65 4.17 2bq5A1 SER 120 H -0.01 0.39 -0.64 -0.55 8.46 7.66 2bq5A1 SER 120 HA -0.00 -0.02 0.27 -0.75 4.49 3.98 2bq5A1 SER 120 HB2 -0.02 0.20 0.04 -0.04 3.95 4.13 2bq5A1 SER 120 HB3 -0.02 -0.07 -0.11 -0.04 3.93 3.69 2bq5A1 ALA 121 H -0.01 0.59 0.05 -0.55 8.40 8.49 2bq5A1 ALA 121 HA 0.02 -0.00 0.32 -0.75 4.34 3.92 2bq5A1 ALA 121 HB3 0.02 0.03 -0.11 -0.04 1.41 1.31 2bq5A1 ILE 122 H 0.01 0.59 -0.14 -0.55 8.25 8.16 2bq5A1 ILE 122 HA 0.02 0.01 0.38 -0.75 4.18 3.84 2bq5A1 ILE 122 HB 0.02 0.11 0.15 -0.04 1.89 2.12 2bq5A1 ILE 122 HG12 0.02 -0.05 0.04 -0.04 1.49 1.46 2bq5A1 ILE 122 HG13 0.01 0.13 0.05 -0.04 1.21 1.37 2bq5A1 ILE 122 HG23 0.02 -0.02 -0.14 -0.04 0.93 0.76 2bq5A1 ILE 122 HD13 0.02 -0.03 -0.06 -0.04 0.88 0.76 2bq5A1 ALA 123 H 0.02 0.58 -0.14 -0.55 8.40 8.31 2bq5A1 ALA 123 HA 0.02 0.03 0.50 -0.75 4.34 4.14 2bq5A1 ALA 123 HB3 0.02 -0.00 0.14 -0.04 1.41 1.53 2bq5A1 ALA 124 H 0.02 0.41 -0.70 -0.55 8.40 7.58 2bq5A1 ALA 124 HA 0.02 0.12 0.85 -0.75 4.34 4.58 2bq5A1 ALA 124 HB3 0.03 -0.00 0.03 -0.04 1.41 1.42 2bq5A1 ASN 125 H 0.02 0.37 0.03 -0.55 8.53 8.40 2bq5A1 ASN 125 HA 0.00 0.02 0.37 -0.75 4.76 4.40 2bq5A1 ASN 125 HB2 0.01 0.16 -0.15 -0.04 2.88 2.86 2bq5A1 ASN 125 HB3 -0.00 -0.07 0.27 -0.04 2.79 2.94 2bq5A1 ASN 125 HD21 -0.00 -0.03 -0.05 -0.04 7.03 6.90 2bq5A1 ASN 125 HD22 0.00 0.02 -0.15 -0.04 7.74 7.58 2bq5A1 SER 126 H 0.03 0.53 0.01 -0.55 8.46 8.49 2bq5A1 SER 126 HA 0.05 0.10 0.84 -0.75 4.49 4.73 2bq5A1 SER 126 HB2 0.09 0.09 -0.18 -0.04 3.95 3.92 2bq5A1 SER 126 HB3 0.08 0.01 -0.02 -0.04 3.93 3.96 2bq5A1 GLY 127 H 0.12 0.10 0.10 -0.55 8.43 8.21 2bq5A1 GLY 127 HA2 0.06 0.18 0.79 -0.51 4.01 4.53 2bq5A1 GLY 127 HA3 0.08 0.01 0.30 -0.51 4.01 3.89 2bq5A1 ILE 128 H 0.07 0.12 0.13 -0.55 8.25 8.02 2bq5A1 ILE 128 HA 0.00 0.20 0.81 -0.75 4.18 4.45 2bq5A1 ILE 128 HB 0.03 -0.04 0.14 -0.04 1.89 1.98 2bq5A1 ILE 128 HG12 -0.01 -0.03 -0.05 -0.04 1.49 1.36 2bq5A1 ILE 128 HG13 -0.02 0.09 -0.07 -0.04 1.21 1.17 2bq5A1 ILE 128 HG23 -0.01 -0.00 -0.15 -0.04 0.93 0.72 2bq5A1 ILE 128 HD13 0.02 -0.02 -0.14 -0.04 0.88 0.70 2bq5A1 TYR 129 H -0.27 0.39 0.06 -0.55 8.29 7.92 2bq5A1 TYR 129 HA -0.00 0.13 0.30 -0.75 4.56 4.23 2bq5A1 TYR 129 HB2 -0.00 -0.00 0.04 -0.04 3.06 3.06 2bq5A1 TYR 129 HB3 -0.00 0.11 -0.21 -0.04 2.98 2.84 2bq5A1 TYR 129 HD2 -0.00 -0.01 -0.26 -0.04 7.15 6.84 2bq5A1 TYR 129 HE2 -0.00 0.02 -0.00 -0.04 6.85 6.83