============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. PHE 3 1.000 7.209 23.335 22.798 -99.200 -91.000 TYR 20 0.840 19.696 21.830 36.278 -99.200 -91.000 TRP 28 1.040 19.170 19.832 28.824 -99.200 -91.000 TRP6 28 1.020 18.351 18.244 30.378 -99.200 -91.000 TRP 34 1.040 17.032 11.108 18.302 -99.200 -91.000 TRP6 34 1.020 16.404 9.944 16.347 -99.200 -91.000 TYR 38 0.840 12.106 18.430 18.587 -99.200 -91.000 TYR 45 0.840 1.360 -0.358 30.479 -99.200 -91.000 TYR 54 0.840 2.565 9.274 32.429 -99.200 -91.000 PHE 57 1.000 12.800 17.405 28.322 -99.200 -91.000 TYR 63 0.840 12.744 4.296 38.953 -99.200 -91.000 TRP 64 1.040 12.624 9.970 37.454 -99.200 -91.000 TRP6 64 1.020 14.238 10.751 39.005 -99.200 -91.000 HIS 78 0.900 8.975 14.263 46.003 -99.200 -91.000 TRP 109 1.040 15.398 10.689 29.906 -99.200 -91.000 TRP6 109 1.020 16.294 12.464 31.202 -99.200 -91.000 TRP 112 1.040 22.146 12.259 25.741 -99.200 -91.000 TRP6 112 1.020 24.308 11.666 26.533 -99.200 -91.000 TYR 124 0.840 19.456 16.632 17.395 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bqcA1 LYS 1 HA -0.05 -0.05 0.20 -0.75 4.32 3.67 2bqcA1 LYS 1 HB2 -0.10 -0.02 0.05 -0.04 1.87 1.75 2bqcA1 LYS 1 HB3 -0.05 -0.01 0.08 -0.04 1.79 1.77 2bqcA1 LYS 1 HG2 -0.37 -0.02 -0.53 -0.04 1.46 0.50 2bqcA1 LYS 1 HG3 -0.28 0.03 -0.12 -0.04 1.46 1.05 2bqcA1 LYS 1 HD2 -0.29 -0.04 -0.02 -0.04 1.69 1.30 2bqcA1 LYS 1 HD3 -0.57 0.08 -0.01 -0.04 1.68 1.14 2bqcA1 LYS 1 HE2 -1.78 -0.06 -0.09 -0.04 2.99 1.03 2bqcA1 LYS 1 HE3 -0.52 0.02 -0.06 -0.04 2.99 2.40 2bqcA1 VAL 2 H -0.04 0.14 0.08 -0.55 8.24 7.87 2bqcA1 VAL 2 HA 0.10 0.27 0.94 -0.75 4.13 4.69 2bqcA1 VAL 2 HB 0.01 -0.08 0.16 -0.04 2.12 2.17 2bqcA1 VAL 2 HG13 0.07 0.06 -0.06 -0.04 0.97 0.99 2bqcA1 VAL 2 HG23 0.02 -0.01 -0.04 -0.04 0.95 0.87 2bqcA1 PHE 3 H 0.35 0.69 0.24 -0.55 8.34 9.06 2bqcA1 PHE 3 HA -0.04 0.01 0.58 -0.75 4.62 4.41 2bqcA1 PHE 3 HB2 -0.06 0.09 0.15 -0.04 3.15 3.29 2bqcA1 PHE 3 HB3 -0.17 0.03 -0.03 -0.04 3.06 2.85 2bqcA1 PHE 3 HD2 -0.07 0.05 -0.06 -0.04 7.28 7.15 2bqcA1 PHE 3 HE2 -0.06 0.05 -0.03 -0.04 7.38 7.30 2bqcA1 PHE 3 HZ -0.05 -0.05 0.03 -0.04 7.32 7.22 2bqcA1 GLU 4 H 0.04 0.07 0.19 -0.55 8.60 8.35 2bqcA1 GLU 4 HA 0.03 0.21 0.70 -0.75 4.29 4.47 2bqcA1 GLU 4 HB2 -0.00 -0.14 0.10 -0.04 2.09 2.01 2bqcA1 GLU 4 HB3 -0.00 0.00 0.12 -0.04 1.99 2.07 2bqcA1 GLU 4 HG2 -0.01 0.13 -0.04 -0.04 2.34 2.37 2bqcA1 GLU 4 HG3 -0.04 -0.00 0.07 -0.04 2.34 2.33 2bqcA1 ARG 5 H -0.02 0.21 0.12 -0.55 8.46 8.21 2bqcA1 ARG 5 HA -0.50 0.10 0.31 -0.75 4.34 3.50 2bqcA1 ARG 5 HB2 0.05 0.07 0.14 -0.04 1.90 2.11 2bqcA1 ARG 5 HB3 -0.01 -0.07 0.17 -0.04 1.80 1.84 2bqcA1 ARG 5 HG2 -0.01 0.01 -0.17 -0.04 1.67 1.46 2bqcA1 ARG 5 HG3 0.01 -0.02 0.05 -0.04 1.67 1.67 2bqcA1 ARG 5 HD2 0.09 0.12 0.05 -0.04 3.22 3.44 2bqcA1 ARG 5 HD3 0.11 -0.03 0.02 -0.04 3.22 3.29 2bqcA1 CYS 6 H -0.03 0.15 -0.01 -0.55 8.50 8.06 2bqcA1 CYS 6 HA -0.03 0.07 0.44 -0.75 4.58 4.32 2bqcA1 CYS 6 HB2 -0.01 -0.01 0.06 -0.04 2.97 2.97 2bqcA1 CYS 6 HB3 -0.00 0.11 0.06 -0.04 2.97 3.10 2bqcA1 GLU 7 H -0.01 0.06 -0.38 -0.55 8.60 7.73 2bqcA1 GLU 7 HA 0.03 0.08 0.37 -0.75 4.29 4.02 2bqcA1 GLU 7 HB2 0.02 0.01 0.09 -0.04 2.09 2.16 2bqcA1 GLU 7 HB3 0.08 0.05 0.14 -0.04 1.99 2.22 2bqcA1 GLU 7 HG2 0.29 0.02 -0.30 -0.04 2.34 2.31 2bqcA1 GLU 7 HG3 0.05 0.01 0.03 -0.04 2.34 2.39 2bqcA1 LEU 8 H -0.01 0.58 -0.12 -0.55 8.37 8.27 2bqcA1 LEU 8 HA -0.24 0.01 0.43 -0.75 4.35 3.79 2bqcA1 LEU 8 HB2 -0.37 0.00 0.05 -0.04 1.64 1.28 2bqcA1 LEU 8 HB3 -0.38 0.19 0.11 -0.04 1.64 1.51 2bqcA1 LEU 8 HG -0.28 -0.04 -0.26 -0.04 1.64 1.01 2bqcA1 LEU 8 HD13 -0.89 -0.02 0.00 -0.04 0.93 -0.01 2bqcA1 LEU 8 HD23 -0.34 0.01 -0.07 -0.04 0.89 0.45 2bqcA1 ALA 9 H -0.09 0.50 -0.12 -0.55 8.40 8.14 2bqcA1 ALA 9 HA -0.03 -0.04 0.32 -0.75 4.34 3.84 2bqcA1 ALA 9 HB3 -0.01 0.05 0.08 -0.04 1.41 1.50 2bqcA1 ARG 10 H -0.01 0.62 -0.11 -0.55 8.46 8.40 2bqcA1 ARG 10 HA -0.00 -0.01 0.42 -0.75 4.34 3.99 2bqcA1 ARG 10 HB2 0.01 0.10 0.13 -0.04 1.90 2.10 2bqcA1 ARG 10 HB3 0.00 -0.04 0.04 -0.04 1.80 1.76 2bqcA1 ARG 10 HG2 0.00 -0.02 -0.04 -0.04 1.67 1.57 2bqcA1 ARG 10 HG3 0.00 0.09 0.06 -0.04 1.67 1.79 2bqcA1 ARG 10 HD2 0.00 -0.05 0.02 -0.04 3.22 3.15 2bqcA1 ARG 10 HD3 0.00 0.13 0.04 -0.04 3.22 3.35 2bqcA1 THR 11 H -0.02 0.42 -0.27 -0.55 8.28 7.87 2bqcA1 THR 11 HA -0.01 0.03 0.42 -0.75 4.39 4.08 2bqcA1 THR 11 HB -0.10 0.10 0.20 -0.04 4.32 4.48 2bqcA1 THR 11 HG23 0.00 -0.02 -0.07 -0.04 1.22 1.08 2bqcA1 LEU 12 H -0.10 0.70 -0.03 -0.55 8.37 8.39 2bqcA1 LEU 12 HA -0.14 0.03 0.36 -0.75 4.35 3.85 2bqcA1 LEU 12 HB2 -0.06 0.11 0.10 -0.04 1.64 1.75 2bqcA1 LEU 12 HB3 -0.15 -0.09 -0.03 -0.04 1.64 1.33 2bqcA1 LEU 12 HG -0.17 0.17 -0.00 -0.04 1.64 1.59 2bqcA1 LEU 12 HD13 0.02 -0.01 -0.15 -0.04 0.93 0.74 2bqcA1 LEU 12 HD23 -0.12 -0.01 -0.07 -0.04 0.89 0.65 2bqcA1 LYS 13 H -0.03 0.54 -0.23 -0.55 8.42 8.15 2bqcA1 LYS 13 HA -0.01 -0.16 0.40 -0.75 4.32 3.79 2bqcA1 LYS 13 HB2 0.01 0.01 0.12 -0.04 1.87 1.97 2bqcA1 LYS 13 HB3 -0.00 0.19 0.15 -0.04 1.79 2.09 2bqcA1 LYS 13 HG2 0.01 0.08 -0.09 -0.04 1.46 1.41 2bqcA1 LYS 13 HG3 0.02 -0.09 0.09 -0.04 1.46 1.44 2bqcA1 LYS 13 HD2 0.02 -0.10 0.02 -0.04 1.69 1.60 2bqcA1 LYS 13 HD3 0.01 0.10 0.03 -0.04 1.68 1.78 2bqcA1 LYS 13 HE2 0.03 -0.03 0.02 -0.04 2.99 2.97 2bqcA1 LYS 13 HE3 0.02 -0.10 0.02 -0.04 2.99 2.89 2bqcA1 ARG 14 H -0.03 0.55 -0.13 -0.55 8.46 8.31 2bqcA1 ARG 14 HA -0.01 0.02 0.45 -0.75 4.34 4.03 2bqcA1 ARG 14 HB2 -0.01 0.11 0.19 -0.04 1.90 2.15 2bqcA1 ARG 14 HB3 -0.02 0.08 0.13 -0.04 1.80 1.94 2bqcA1 ARG 14 HG2 -0.01 -0.02 0.01 -0.04 1.67 1.61 2bqcA1 ARG 14 HG3 -0.01 -0.02 0.10 -0.04 1.67 1.70 2bqcA1 ARG 14 HD2 -0.00 -0.03 0.02 -0.04 3.22 3.16 2bqcA1 ARG 14 HD3 -0.00 0.00 0.02 -0.04 3.22 3.20 2bqcA1 LEU 15 H -0.07 0.34 -0.41 -0.55 8.37 7.69 2bqcA1 LEU 15 HA -0.06 0.10 0.56 -0.75 4.35 4.20 2bqcA1 LEU 15 HB2 -0.13 0.02 0.08 -0.04 1.64 1.57 2bqcA1 LEU 15 HB3 -0.12 -0.05 0.12 -0.04 1.64 1.55 2bqcA1 LEU 15 HG -0.05 0.17 -0.02 -0.04 1.64 1.70 2bqcA1 LEU 15 HD13 -0.07 -0.05 -0.16 -0.04 0.93 0.60 2bqcA1 LEU 15 HD23 -0.04 -0.01 -0.04 -0.04 0.89 0.75 2bqcA1 GLY 16 H -0.05 0.41 -0.54 -0.55 8.43 7.70 2bqcA1 GLY 16 HA2 -0.01 0.03 0.28 -0.51 4.01 3.80 2bqcA1 GLY 16 HA3 -0.02 0.06 0.40 -0.51 4.01 3.93 2bqcA1 MET 17 H -0.12 0.43 -0.04 -0.55 8.47 8.19 2bqcA1 MET 17 HA -0.21 0.19 0.57 -0.75 4.52 4.32 2bqcA1 MET 17 HB2 -0.29 -0.02 -0.09 -0.04 2.15 1.71 2bqcA1 MET 17 HB3 -0.93 -0.07 -0.04 -0.04 2.03 0.95 2bqcA1 MET 17 HG2 -0.40 0.11 -0.20 -0.04 2.63 2.10 2bqcA1 MET 17 HG3 -0.56 -0.08 -0.04 -0.04 2.56 1.83 2bqcA1 MET 17 HE3 -1.82 -0.03 -0.05 -0.04 2.10 0.15 2bqcA1 ASP 18 H 0.03 0.13 -0.11 -0.55 8.40 7.90 2bqcA1 ASP 18 HA 0.20 -0.10 0.41 -0.75 4.63 4.39 2bqcA1 ASP 18 HB2 0.06 -0.02 0.12 -0.04 2.71 2.83 2bqcA1 ASP 18 HB3 0.06 0.11 0.13 -0.04 2.70 2.96 2bqcA1 GLY 19 H 0.23 0.36 0.30 -0.55 8.43 8.78 2bqcA1 GLY 19 HA2 0.09 -0.09 -0.14 -0.51 4.01 3.37 2bqcA1 GLY 19 HA3 0.08 0.07 0.30 -0.51 4.01 3.95 2bqcA1 TYR 20 H 0.41 0.56 -0.27 -0.55 8.29 8.44 2bqcA1 TYR 20 HA 0.08 0.04 0.42 -0.75 4.56 4.34 2bqcA1 TYR 20 HB2 0.06 0.17 0.11 -0.04 3.06 3.36 2bqcA1 TYR 20 HB3 0.34 -0.04 0.14 -0.04 2.98 3.37 2bqcA1 TYR 20 HD2 0.12 0.03 -0.08 -0.04 7.15 7.19 2bqcA1 TYR 20 HE2 0.02 0.08 -0.02 -0.04 6.85 6.90 2bqcA1 ARG 21 H -0.37 0.17 0.22 -0.55 8.46 7.93 2bqcA1 ARG 21 HA -0.19 0.03 0.33 -0.75 4.34 3.76 2bqcA1 ARG 21 HB2 -0.01 0.08 -0.21 -0.04 1.90 1.72 2bqcA1 ARG 21 HB3 -0.10 0.05 0.18 -0.04 1.80 1.89 2bqcA1 ARG 21 HG2 -0.96 -0.08 -0.04 -0.04 1.67 0.54 2bqcA1 ARG 21 HG3 -0.16 0.08 -0.11 -0.04 1.67 1.44 2bqcA1 ARG 21 HD2 -0.20 -0.04 0.07 -0.04 3.22 3.01 2bqcA1 ARG 21 HD3 -0.22 -0.01 0.03 -0.04 3.22 2.99 2bqcA1 GLY 22 H -0.04 0.42 -0.40 -0.55 8.43 7.86 2bqcA1 GLY 22 HA2 -0.03 -0.02 0.22 -0.51 4.01 3.68 2bqcA1 GLY 22 HA3 -0.06 0.13 0.54 -0.51 4.01 4.12 2bqcA1 VAL 23 H 0.00 0.59 -0.60 -0.55 8.24 7.68 2bqcA1 VAL 23 HA -0.24 0.05 0.66 -0.75 4.13 3.85 2bqcA1 VAL 23 HB -0.19 0.11 0.11 -0.04 2.12 2.10 2bqcA1 VAL 23 HG13 -1.46 0.00 -0.14 -0.04 0.97 -0.67 2bqcA1 VAL 23 HG23 -0.46 0.04 -0.07 -0.04 0.95 0.42 2bqcA1 SER 24 H -0.07 0.19 0.18 -0.55 8.46 8.21 2bqcA1 SER 24 HA 0.09 0.06 0.40 -0.75 4.49 4.29 2bqcA1 SER 24 HB2 0.07 -0.04 0.11 -0.04 3.95 4.05 2bqcA1 SER 24 HB3 0.04 0.18 0.12 -0.04 3.93 4.23 2bqcA1 LEU 25 H 0.14 0.18 0.18 -0.55 8.37 8.33 2bqcA1 LEU 25 HA 0.39 0.17 0.29 -0.75 4.35 4.44 2bqcA1 LEU 25 HB2 0.13 0.02 0.11 -0.04 1.64 1.86 2bqcA1 LEU 25 HB3 0.11 -0.03 0.11 -0.04 1.64 1.79 2bqcA1 LEU 25 HG 0.10 -0.01 -0.17 -0.04 1.64 1.52 2bqcA1 LEU 25 HD13 0.07 0.02 -0.06 -0.04 0.93 0.92 2bqcA1 LEU 25 HD23 0.05 0.03 -0.02 -0.04 0.89 0.91 2bqcA1 ALA 26 H 0.12 0.09 -0.16 -0.55 8.40 7.90 2bqcA1 ALA 26 HA 0.16 0.08 0.28 -0.75 4.34 4.12 2bqcA1 ALA 26 HB3 0.14 0.07 -0.05 -0.04 1.41 1.53 2bqcA1 ASN 27 H 0.07 0.16 -0.49 -0.55 8.53 7.72 2bqcA1 ASN 27 HA 0.15 0.10 0.48 -0.75 4.76 4.74 2bqcA1 ASN 27 HB2 -0.16 0.09 0.08 -0.04 2.88 2.85 2bqcA1 ASN 27 HB3 -0.19 0.05 -0.07 -0.04 2.79 2.54 2bqcA1 ASN 27 HD21 0.16 0.07 0.01 -0.04 7.03 7.23 2bqcA1 ASN 27 HD22 0.03 -0.15 0.08 -0.04 7.74 7.65 2bqcA1 TRP 28 H 0.12 0.38 -0.13 -0.55 7.97 7.79 2bqcA1 TRP 28 HA -0.12 0.06 0.43 -0.75 4.62 4.24 2bqcA1 TRP 28 HB2 -0.01 0.08 0.08 -0.04 3.23 3.33 2bqcA1 TRP 28 HB3 -0.00 -0.03 -0.03 -0.04 3.23 3.12 2bqcA1 TRP 28 HD1 -0.03 -0.14 -0.33 -0.04 7.22 6.67 2bqcA1 TRP 28 HE1 -0.01 0.23 0.10 -0.04 10.20 10.48 2bqcA1 TRP 28 HE3 -0.64 -0.06 -0.00 -0.04 7.59 6.84 2bqcA1 TRP 28 HZ2 0.03 0.10 -0.04 -0.04 7.44 7.50 2bqcA1 TRP 28 HZ3 -0.72 -0.00 -0.04 -0.04 7.13 6.32 2bqcA1 TRP 28 HH2 -0.09 0.10 -0.13 -0.04 7.19 7.03 2bqcA1 MET 29 H 0.19 0.46 -0.27 -0.55 8.47 8.30 2bqcA1 MET 29 HA 0.15 0.02 0.38 -0.75 4.52 4.32 2bqcA1 MET 29 HB2 0.14 0.07 0.07 -0.04 2.15 2.38 2bqcA1 MET 29 HB3 0.19 0.02 -0.06 -0.04 2.03 2.14 2bqcA1 MET 29 HG2 0.12 0.09 -0.09 -0.04 2.63 2.72 2bqcA1 MET 29 HG3 0.11 -0.01 -0.18 -0.04 2.56 2.43 2bqcA1 MET 29 HE3 -0.12 0.06 0.02 -0.04 2.10 2.01 2bqcA1 CYS 30 H -0.12 0.47 -0.16 -0.55 8.50 8.14 2bqcA1 CYS 30 HA -0.97 0.02 0.43 -0.75 4.58 3.30 2bqcA1 CYS 30 HB2 -0.49 0.02 0.15 -0.04 2.97 2.61 2bqcA1 CYS 30 HB3 -0.02 0.07 0.14 -0.04 2.97 3.12 2bqcA1 LEU 31 H 0.09 0.48 -0.28 -0.55 8.37 8.11 2bqcA1 LEU 31 HA 0.15 0.01 0.32 -0.75 4.35 4.08 2bqcA1 LEU 31 HB2 0.00 0.00 0.08 -0.04 1.64 1.69 2bqcA1 LEU 31 HB3 0.04 0.10 0.17 -0.04 1.64 1.90 2bqcA1 LEU 31 HG -0.22 0.03 -0.26 -0.04 1.64 1.14 2bqcA1 LEU 31 HD13 -0.39 -0.01 -0.01 -0.04 0.93 0.49 2bqcA1 LEU 31 HD23 -1.31 0.00 -0.01 -0.04 0.89 -0.47 2bqcA1 ALA 32 H 0.16 0.59 -0.08 -0.55 8.40 8.53 2bqcA1 ALA 32 HA -0.04 0.18 0.40 -0.75 4.34 4.12 2bqcA1 ALA 32 HB3 -0.00 -0.01 0.06 -0.04 1.41 1.41 2bqcA1 LYS 33 H -0.06 0.64 -0.22 -0.55 8.42 8.22 2bqcA1 LYS 33 HA -1.00 -0.09 0.38 -0.75 4.32 2.85 2bqcA1 LYS 33 HB2 -0.29 -0.04 0.09 -0.04 1.87 1.59 2bqcA1 LYS 33 HB3 -0.36 0.16 0.20 -0.04 1.79 1.75 2bqcA1 LYS 33 HG2 -0.31 -0.02 -0.03 -0.04 1.46 1.06 2bqcA1 LYS 33 HG3 -1.54 0.06 -0.33 -0.04 1.46 -0.39 2bqcA1 LYS 33 HD2 -0.79 -0.05 0.03 -0.04 1.69 0.84 2bqcA1 LYS 33 HD3 -0.38 -0.03 -0.01 -0.04 1.68 1.21 2bqcA1 LYS 33 HE2 -0.40 -0.02 -0.02 -0.04 2.99 2.51 2bqcA1 LYS 33 HE3 -0.39 -0.01 -0.04 -0.04 2.99 2.51 2bqcA1 TRP 34 H -0.04 0.50 -0.14 -0.55 7.97 7.75 2bqcA1 TRP 34 HA -0.06 0.09 0.54 -0.75 4.62 4.45 2bqcA1 TRP 34 HB2 -0.03 0.07 0.03 -0.04 3.23 3.25 2bqcA1 TRP 34 HB3 -0.01 -0.05 0.01 -0.04 3.23 3.14 2bqcA1 TRP 34 HD1 -0.11 0.22 0.01 -0.04 7.22 7.29 2bqcA1 TRP 34 HE1 0.20 -0.03 -0.01 -0.04 10.20 10.33 2bqcA1 TRP 34 HE3 -0.01 0.01 0.02 -0.04 7.59 7.56 2bqcA1 TRP 34 HZ2 0.07 -0.02 -0.01 -0.04 7.44 7.43 2bqcA1 TRP 34 HZ3 -0.00 -0.02 -0.01 -0.04 7.13 7.05 2bqcA1 TRP 34 HH2 0.01 -0.03 -0.01 -0.04 7.19 7.12 2bqcA1 GLU 35 H 0.05 0.44 -0.16 -0.55 8.60 8.39 2bqcA1 GLU 35 HA 0.13 0.03 0.55 -0.75 4.29 4.25 2bqcA1 GLU 35 HB2 0.03 0.10 0.13 -0.04 2.09 2.30 2bqcA1 GLU 35 HB3 0.11 -0.04 -0.20 -0.04 1.99 1.82 2bqcA1 GLU 35 HG2 0.07 0.12 0.01 -0.04 2.34 2.50 2bqcA1 GLU 35 HG3 -0.05 -0.01 -0.13 -0.04 2.34 2.10 2bqcA1 SER 36 H -0.08 0.31 0.04 -0.55 8.46 8.18 2bqcA1 SER 36 HA -0.01 0.21 0.89 -0.75 4.49 4.82 2bqcA1 SER 36 HB2 -0.01 -0.01 0.09 -0.04 3.95 3.98 2bqcA1 SER 36 HB3 0.00 0.14 -0.26 -0.04 3.93 3.77 2bqcA1 GLY 37 H -0.25 0.32 0.14 -0.55 8.43 8.09 2bqcA1 GLY 37 HA2 -0.52 0.10 0.45 -0.51 4.01 3.53 2bqcA1 GLY 37 HA3 -0.21 0.06 0.53 -0.51 4.01 3.88 2bqcA1 TYR 38 H -0.20 0.27 -0.15 -0.55 8.29 7.67 2bqcA1 TYR 38 HA -0.13 -0.02 0.17 -0.75 4.56 3.82 2bqcA1 TYR 38 HB2 0.02 0.28 0.10 -0.04 3.06 3.41 2bqcA1 TYR 38 HB3 0.04 -0.15 0.12 -0.04 2.98 2.95 2bqcA1 TYR 38 HD2 -0.07 0.07 -0.15 -0.04 7.15 6.95 2bqcA1 TYR 38 HE2 -0.03 0.04 -0.01 -0.04 6.85 6.81 2bqcA1 ASN 39 H 0.00 0.17 -0.48 -0.55 8.53 7.68 2bqcA1 ASN 39 HA 0.09 0.26 0.94 -0.75 4.76 5.29 2bqcA1 ASN 39 HB2 0.02 0.12 -0.06 -0.04 2.88 2.92 2bqcA1 ASN 39 HB3 0.01 0.09 0.11 -0.04 2.79 2.96 2bqcA1 ASN 39 HD21 0.02 -0.03 -0.11 -0.04 7.03 6.87 2bqcA1 ASN 39 HD22 0.01 0.09 -0.03 -0.04 7.74 7.77 2bqcA1 THR 40 H 0.10 0.80 0.28 -0.55 8.28 8.91 2bqcA1 THR 40 HA 0.03 -0.14 0.43 -0.75 4.39 3.96 2bqcA1 THR 40 HB 0.07 0.14 -0.01 -0.04 4.32 4.48 2bqcA1 THR 40 HG23 0.21 -0.01 0.03 -0.04 1.22 1.41 2bqcA1 ARG 41 H 0.04 0.11 -0.25 -0.55 8.46 7.81 2bqcA1 ARG 41 HA 0.07 0.22 0.91 -0.75 4.34 4.78 2bqcA1 ARG 41 HB2 0.04 -0.05 0.14 -0.04 1.90 1.99 2bqcA1 ARG 41 HB3 0.04 0.09 0.01 -0.04 1.80 1.89 2bqcA1 ARG 41 HG2 0.02 0.08 -0.04 -0.04 1.67 1.69 2bqcA1 ARG 41 HG3 0.03 -0.03 -0.11 -0.04 1.67 1.52 2bqcA1 ARG 41 HD2 0.02 -0.01 -0.06 -0.04 3.22 3.12 2bqcA1 ARG 41 HD3 0.02 -0.02 -0.10 -0.04 3.22 3.08 2bqcA1 ALA 42 H 0.04 0.24 -0.44 -0.55 8.40 7.69 2bqcA1 ALA 42 HA 0.03 0.01 0.43 -0.75 4.34 4.05 2bqcA1 ALA 42 HB3 0.03 0.05 0.03 -0.04 1.41 1.48 2bqcA1 THR 43 H 0.01 0.22 0.28 -0.55 8.28 8.24 2bqcA1 THR 43 HA -0.08 0.36 0.91 -0.75 4.39 4.83 2bqcA1 THR 43 HB -0.20 -0.09 0.04 -0.04 4.32 4.03 2bqcA1 THR 43 HG23 0.07 0.03 -0.15 -0.04 1.22 1.13 2bqcA1 ASN 44 H -0.12 0.43 0.20 -0.55 8.53 8.49 2bqcA1 ASN 44 HA 0.02 0.13 0.79 -0.75 4.76 4.95 2bqcA1 ASN 44 HB2 0.03 0.07 -0.25 -0.04 2.88 2.69 2bqcA1 ASN 44 HB3 0.03 -0.10 0.08 -0.04 2.79 2.76 2bqcA1 ASN 44 HD21 0.03 -0.01 -0.02 -0.04 7.03 6.99 2bqcA1 ASN 44 HD22 0.03 -0.08 -0.21 -0.04 7.74 7.44 2bqcA1 TYR 45 H 0.13 0.19 0.10 -0.55 8.29 8.16 2bqcA1 TYR 45 HA -0.04 0.12 0.72 -0.75 4.56 4.60 2bqcA1 TYR 45 HB2 -0.03 0.01 0.03 -0.04 3.06 3.02 2bqcA1 TYR 45 HB3 -0.01 -0.00 0.10 -0.04 2.98 3.02 2bqcA1 TYR 45 HD2 -0.01 -0.03 -0.17 -0.04 7.15 6.89 2bqcA1 TYR 45 HE2 0.01 0.06 -0.15 -0.04 6.85 6.73 2bqcA1 ASN 46 H -0.38 0.79 0.29 -0.55 8.53 8.68 2bqcA1 ASN 46 HA -0.16 0.14 0.79 -0.75 4.76 4.77 2bqcA1 ASN 46 HB2 -0.17 -0.07 0.24 -0.04 2.88 2.84 2bqcA1 ASN 46 HB3 -0.11 -0.06 0.11 -0.04 2.79 2.70 2bqcA1 ASN 46 HD21 0.03 0.03 -0.15 -0.04 7.03 6.89 2bqcA1 ASN 46 HD22 -0.03 -0.09 -0.27 -0.04 7.74 7.31 2bqcA1 ALA 47 H -0.22 0.31 0.05 -0.55 8.40 7.99 2bqcA1 ALA 47 HA -0.45 0.09 0.42 -0.75 4.34 3.65 2bqcA1 ALA 47 HB3 0.02 0.03 0.07 -0.04 1.41 1.49 2bqcA1 GLY 48 H -0.12 0.02 -0.27 -0.55 8.43 7.51 2bqcA1 GLY 48 HA2 -0.04 0.11 0.38 -0.51 4.01 3.95 2bqcA1 GLY 48 HA3 -0.05 0.02 0.25 -0.51 4.01 3.72 2bqcA1 ASP 49 H -0.13 0.08 -0.14 -0.55 8.40 7.66 2bqcA1 ASP 49 HA -0.04 0.32 1.00 -0.75 4.63 5.15 2bqcA1 ASP 49 HB2 -0.04 0.06 0.14 -0.04 2.71 2.83 2bqcA1 ASP 49 HB3 -0.03 0.01 -0.09 -0.04 2.70 2.55 2bqcA1 ARG 50 H -0.20 0.23 -0.09 -0.55 8.46 7.85 2bqcA1 ARG 50 HA -0.17 0.02 0.31 -0.75 4.34 3.75 2bqcA1 ARG 50 HB2 0.02 0.17 0.05 -0.04 1.90 2.10 2bqcA1 ARG 50 HB3 0.12 -0.00 0.22 -0.04 1.80 2.10 2bqcA1 ARG 50 HG2 0.09 0.01 0.00 -0.04 1.67 1.74 2bqcA1 ARG 50 HG3 0.00 -0.02 -0.36 -0.04 1.67 1.25 2bqcA1 ARG 50 HD2 0.03 -0.00 -0.05 -0.04 3.22 3.15 2bqcA1 ARG 50 HD3 0.06 0.01 0.03 -0.04 3.22 3.28 2bqcA1 SER 51 H -0.14 0.06 -0.11 -0.55 8.46 7.72 2bqcA1 SER 51 HA 0.05 0.19 0.85 -0.75 4.49 4.82 2bqcA1 SER 51 HB2 0.00 -0.20 0.10 -0.04 3.95 3.81 2bqcA1 SER 51 HB3 -0.05 0.18 -0.06 -0.04 3.93 3.95 2bqcA1 THR 52 H 0.12 0.10 0.21 -0.55 8.28 8.17 2bqcA1 THR 52 HA 0.00 0.29 1.00 -0.75 4.39 4.93 2bqcA1 THR 52 HB -0.03 -0.06 -0.02 -0.04 4.32 4.17 2bqcA1 THR 52 HG23 -0.52 0.03 -0.27 -0.04 1.22 0.42 2bqcA1 ASP 53 H -0.08 0.64 0.26 -0.55 8.40 8.67 2bqcA1 ASP 53 HA 0.15 0.18 0.53 -0.75 4.63 4.74 2bqcA1 ASP 53 HB2 0.05 -0.01 0.08 -0.04 2.71 2.79 2bqcA1 ASP 53 HB3 0.15 0.05 -0.17 -0.04 2.70 2.69 2bqcA1 TYR 54 H 0.32 0.53 0.13 -0.55 8.29 8.72 2bqcA1 TYR 54 HA 0.10 0.31 1.14 -0.75 4.56 5.36 2bqcA1 TYR 54 HB2 0.12 -0.06 0.06 -0.04 3.06 3.14 2bqcA1 TYR 54 HB3 0.09 0.11 -0.12 -0.04 2.98 3.02 2bqcA1 TYR 54 HD2 0.09 0.14 -0.12 -0.04 7.15 7.22 2bqcA1 TYR 54 HE2 0.06 -0.03 -0.10 -0.04 6.85 6.75 2bqcA1 GLY 55 H 0.17 0.51 0.17 -0.55 8.43 8.73 2bqcA1 GLY 55 HA2 0.09 0.36 0.43 -0.51 4.01 4.39 2bqcA1 GLY 55 HA3 0.12 0.04 0.59 -0.51 4.01 4.24 2bqcA1 ILE 56 H -0.03 0.17 0.18 -0.55 8.25 8.02 2bqcA1 ILE 56 HA -0.10 0.20 0.23 -0.75 4.18 3.75 2bqcA1 ILE 56 HB -0.15 0.05 -0.10 -0.04 1.89 1.65 2bqcA1 ILE 56 HG12 -0.52 -0.03 -0.10 -0.04 1.49 0.80 2bqcA1 ILE 56 HG13 -0.15 -0.07 -0.16 -0.04 1.21 0.79 2bqcA1 ILE 56 HG23 -0.73 -0.01 -0.06 -0.04 0.93 0.10 2bqcA1 ILE 56 HD13 -0.30 0.01 -0.14 -0.04 0.88 0.42 2bqcA1 PHE 57 H 0.05 0.08 -0.23 -0.55 8.34 7.69 2bqcA1 PHE 57 HA -0.05 0.20 0.66 -0.75 4.62 4.68 2bqcA1 PHE 57 HB2 0.11 -0.01 -0.04 -0.04 3.15 3.18 2bqcA1 PHE 57 HB3 0.03 0.01 0.04 -0.04 3.06 3.09 2bqcA1 PHE 57 HD2 -0.14 0.04 -0.14 -0.04 7.28 7.01 2bqcA1 PHE 57 HE2 -0.12 0.03 -0.11 -0.04 7.38 7.14 2bqcA1 PHE 57 HZ -0.27 -0.03 -0.10 -0.04 7.32 6.89 2bqcA1 GLN 58 H 0.18 0.40 -0.66 -0.55 8.47 7.84 2bqcA1 GLN 58 HA 0.21 0.02 -0.10 -0.75 4.36 3.73 2bqcA1 GLN 58 HB2 0.29 0.04 -0.27 -0.04 2.15 2.16 2bqcA1 GLN 58 HB3 0.23 -0.12 0.03 -0.04 2.02 2.12 2bqcA1 GLN 58 HG2 0.11 0.12 -0.38 -0.04 2.40 2.21 2bqcA1 GLN 58 HG3 0.13 0.11 -0.13 -0.04 2.39 2.46 2bqcA1 GLN 58 HE21 0.05 0.01 -0.62 -0.04 6.97 6.36 2bqcA1 GLN 58 HE22 0.09 0.44 -0.31 -0.04 7.69 7.87 2bqcA1 ILE 59 H 0.32 0.51 0.03 -0.55 8.25 8.57 2bqcA1 ILE 59 HA 0.33 0.11 0.59 -0.75 4.18 4.45 2bqcA1 ILE 59 HB 0.28 0.05 0.07 -0.04 1.89 2.24 2bqcA1 ILE 59 HG12 0.25 0.04 -0.12 -0.04 1.49 1.62 2bqcA1 ILE 59 HG13 0.47 0.01 -0.36 -0.04 1.21 1.29 2bqcA1 ILE 59 HG23 0.27 -0.02 -0.18 -0.04 0.93 0.96 2bqcA1 ILE 59 HD13 0.21 -0.01 -0.12 -0.04 0.88 0.92 2bqcA1 ASN 60 H 0.40 0.17 0.20 -0.55 8.53 8.76 2bqcA1 ASN 60 HA 0.26 0.30 0.80 -0.75 4.76 5.37 2bqcA1 ASN 60 HB2 0.25 0.15 0.11 -0.04 2.88 3.35 2bqcA1 ASN 60 HB3 0.43 -0.05 0.17 -0.04 2.79 3.30 2bqcA1 ASN 60 HD21 0.06 -0.02 -0.11 -0.04 7.03 6.92 2bqcA1 ASN 60 HD22 0.13 0.09 -0.16 -0.04 7.74 7.76 2bqcA1 SER 61 H 0.22 0.51 0.35 -0.55 8.46 8.99 2bqcA1 SER 61 HA 0.13 0.08 0.45 -0.75 4.49 4.40 2bqcA1 SER 61 HB2 0.13 -0.09 0.16 -0.04 3.95 4.11 2bqcA1 SER 61 HB3 0.44 0.08 0.16 -0.04 3.93 4.57 2bqcA1 ARG 62 H -0.09 -0.00 -0.23 -0.55 8.46 7.59 2bqcA1 ARG 62 HA -0.27 0.17 0.66 -0.75 4.34 4.14 2bqcA1 ARG 62 HB2 -0.32 -0.01 0.05 -0.04 1.90 1.58 2bqcA1 ARG 62 HB3 -0.88 -0.07 0.05 -0.04 1.80 0.86 2bqcA1 ARG 62 HG2 -1.38 -0.02 -0.13 -0.04 1.67 0.10 2bqcA1 ARG 62 HG3 -0.45 0.15 -0.01 -0.04 1.67 1.32 2bqcA1 ARG 62 HD2 -0.40 -0.08 -0.03 -0.04 3.22 2.67 2bqcA1 ARG 62 HD3 -0.26 0.05 -0.03 -0.04 3.22 2.94 2bqcA1 TYR 63 H -0.23 0.04 -0.03 -0.55 8.29 7.52 2bqcA1 TYR 63 HA -0.43 0.33 1.24 -0.75 4.56 4.94 2bqcA1 TYR 63 HB2 -1.86 -0.01 0.01 -0.04 3.06 1.15 2bqcA1 TYR 63 HB3 -1.14 0.02 0.04 -0.04 2.98 1.87 2bqcA1 TYR 63 HD2 -0.24 -0.00 -0.01 -0.04 7.15 6.85 2bqcA1 TYR 63 HE2 -0.08 0.01 -0.03 -0.04 6.85 6.71 2bqcA1 TRP 64 H 0.01 0.42 0.26 -0.55 7.97 8.11 2bqcA1 TRP 64 HA -0.01 -0.02 1.13 -0.75 4.62 4.96 2bqcA1 TRP 64 HB2 0.07 0.03 -0.01 -0.04 3.23 3.28 2bqcA1 TRP 64 HB3 0.03 0.01 0.04 -0.04 3.23 3.27 2bqcA1 TRP 64 HD1 0.07 -0.10 0.15 -0.04 7.22 7.31 2bqcA1 TRP 64 HE1 -0.18 0.04 0.01 -0.04 10.20 10.03 2bqcA1 TRP 64 HE3 -0.01 -0.09 -0.15 -0.04 7.59 7.29 2bqcA1 TRP 64 HZ2 -0.25 0.01 0.00 -0.04 7.44 7.17 2bqcA1 TRP 64 HZ3 -0.01 0.10 -0.19 -0.04 7.13 6.98 2bqcA1 TRP 64 HH2 -0.09 0.06 -0.00 -0.04 7.19 7.12 2bqcA1 CYS 65 H 0.13 0.31 0.13 -0.55 8.50 8.52 2bqcA1 CYS 65 HA 0.04 0.12 0.70 -0.75 4.58 4.69 2bqcA1 CYS 65 HB2 -0.02 -0.01 -0.34 -0.04 2.97 2.56 2bqcA1 CYS 65 HB3 0.10 0.04 -0.29 -0.04 2.97 2.78 2bqcA1 ASN 66 H -0.02 0.65 0.29 -0.55 8.53 8.91 2bqcA1 ASN 66 HA -0.03 0.29 1.02 -0.75 4.76 5.29 2bqcA1 ASN 66 HB2 -0.03 0.07 -0.04 -0.04 2.88 2.84 2bqcA1 ASN 66 HB3 -0.02 0.02 0.12 -0.04 2.79 2.87 2bqcA1 ASN 66 HD21 -0.01 0.04 -0.09 -0.04 7.03 6.93 2bqcA1 ASN 66 HD22 -0.01 0.01 -0.08 -0.04 7.74 7.62 2bqcA1 ASP 67 H -0.00 0.25 0.20 -0.55 8.40 8.30 2bqcA1 ASP 67 HA -0.04 0.18 0.88 -0.75 4.63 4.89 2bqcA1 ASP 67 HB2 0.06 0.06 0.15 -0.04 2.71 2.95 2bqcA1 ASP 67 HB3 -0.08 -0.01 -0.06 -0.04 2.70 2.51 2bqcA1 GLY 68 H -0.00 0.08 0.05 -0.55 8.43 8.01 2bqcA1 GLY 68 HA2 -0.00 0.07 0.35 -0.51 4.01 3.92 2bqcA1 GLY 68 HA3 0.01 0.12 0.32 -0.51 4.01 3.95 2bqcA1 LYS 69 H 0.04 0.14 -0.62 -0.55 8.42 7.43 2bqcA1 LYS 69 HA 0.02 0.26 0.91 -0.75 4.32 4.76 2bqcA1 LYS 69 HB2 0.03 0.02 0.13 -0.04 1.87 2.01 2bqcA1 LYS 69 HB3 0.03 0.01 0.01 -0.04 1.79 1.79 2bqcA1 LYS 69 HG2 0.07 0.03 0.01 -0.04 1.46 1.53 2bqcA1 LYS 69 HG3 0.09 0.03 -0.16 -0.04 1.46 1.38 2bqcA1 LYS 69 HD2 0.00 0.01 -0.02 -0.04 1.69 1.64 2bqcA1 LYS 69 HD3 0.02 0.01 -0.00 -0.04 1.68 1.66 2bqcA1 LYS 69 HE2 -0.01 -0.00 -0.04 -0.04 2.99 2.90 2bqcA1 LYS 69 HE3 0.10 -0.02 -0.03 -0.04 2.99 3.00 2bqcA1 THR 70 H 0.03 -0.11 -0.18 -0.55 8.28 7.47 2bqcA1 THR 70 HA 0.04 0.41 0.74 -0.75 4.39 4.82 2bqcA1 THR 70 HB -0.02 -0.03 0.05 -0.04 4.32 4.29 2bqcA1 THR 70 HG23 -0.05 0.07 -0.21 -0.04 1.22 0.99 2bqcA1 PRO 71 HA -0.02 -0.00 0.40 -0.51 4.44 4.30 2bqcA1 PRO 71 HB2 -0.02 0.05 0.01 -0.04 2.28 2.27 2bqcA1 PRO 71 HB3 -0.01 -0.02 0.11 -0.04 2.02 2.06 2bqcA1 PRO 71 HG2 0.01 0.04 0.07 -0.04 2.03 2.11 2bqcA1 PRO 71 HG3 0.01 0.04 0.10 -0.04 2.03 2.14 2bqcA1 PRO 71 HD2 -0.01 0.15 0.19 -0.04 3.68 3.97 2bqcA1 PRO 71 HD3 0.03 0.33 0.42 -0.04 3.65 4.40 2bqcA1 GLY 72 H -0.04 0.09 0.17 -0.55 8.43 8.11 2bqcA1 GLY 72 HA2 -0.05 0.00 0.33 -0.51 4.01 3.78 2bqcA1 GLY 72 HA3 -0.07 0.01 0.29 -0.51 4.01 3.73 2bqcA1 ALA 73 H -0.07 0.07 -0.31 -0.55 8.40 7.54 2bqcA1 ALA 73 HA -0.21 0.18 0.56 -0.75 4.34 4.12 2bqcA1 ALA 73 HB3 -0.09 -0.00 0.06 -0.04 1.41 1.34 2bqcA1 VAL 74 H -0.22 0.76 0.36 -0.55 8.24 8.59 2bqcA1 VAL 74 HA -0.10 0.06 0.64 -0.75 4.13 3.98 2bqcA1 VAL 74 HB -0.18 0.03 0.18 -0.04 2.12 2.11 2bqcA1 VAL 74 HG13 -0.12 -0.02 -0.06 -0.04 0.97 0.73 2bqcA1 VAL 74 HG23 -0.09 0.03 -0.12 -0.04 0.95 0.73 2bqcA1 ASN 75 H -0.13 0.21 -0.04 -0.55 8.53 8.02 2bqcA1 ASN 75 HA -0.17 0.12 0.52 -0.75 4.76 4.48 2bqcA1 ASN 75 HB2 -0.08 0.02 -0.16 -0.04 2.88 2.61 2bqcA1 ASN 75 HB3 -0.16 0.06 0.12 -0.04 2.79 2.77 2bqcA1 ASN 75 HD21 0.01 0.09 -0.22 -0.04 7.03 6.86 2bqcA1 ASN 75 HD22 0.01 0.05 -0.12 -0.04 7.74 7.63 2bqcA1 ALA 76 H -0.26 0.90 0.19 -0.55 8.40 8.69 2bqcA1 ALA 76 HA -0.21 0.11 0.66 -0.75 4.34 4.15 2bqcA1 ALA 76 HB3 -0.26 -0.01 0.05 -0.04 1.41 1.16 2bqcA1 ALA 77 H 0.11 0.15 0.16 -0.55 8.40 8.27 2bqcA1 ALA 77 HA 0.23 0.17 0.70 -0.75 4.34 4.69 2bqcA1 ALA 77 HB3 0.22 0.10 0.15 -0.04 1.41 1.84 2bqcA1 HIS 78 H -0.25 -0.05 -0.40 -0.55 8.41 7.16 2bqcA1 HIS 78 HA 0.04 -0.03 0.16 -0.75 4.63 4.04 2bqcA1 HIS 78 HB2 0.04 0.18 -0.03 -0.04 3.26 3.42 2bqcA1 HIS 78 HB3 0.03 -0.07 0.13 -0.04 3.20 3.24 2bqcA1 HIS 78 HD2 0.01 -0.12 0.01 -0.04 6.97 6.83 2bqcA1 HIS 78 HE1 0.04 -0.03 0.05 -0.04 7.75 7.77 2bqcA1 LEU 79 H 0.04 0.12 -0.04 -0.55 8.37 7.95 2bqcA1 LEU 79 HA 0.05 0.22 0.84 -0.75 4.35 4.71 2bqcA1 LEU 79 HB2 0.06 -0.00 -0.09 -0.04 1.64 1.57 2bqcA1 LEU 79 HB3 0.03 0.06 -0.11 -0.04 1.64 1.58 2bqcA1 LEU 79 HG 0.07 0.17 -0.24 -0.04 1.64 1.59 2bqcA1 LEU 79 HD13 0.05 -0.02 -0.12 -0.04 0.93 0.80 2bqcA1 LEU 79 HD23 0.03 -0.01 0.01 -0.04 0.89 0.89 2bqcA1 SER 80 H 0.01 0.17 0.17 -0.55 8.46 8.25 2bqcA1 SER 80 HA -0.03 0.25 0.75 -0.75 4.49 4.70 2bqcA1 SER 80 HB2 -0.01 0.12 0.13 -0.04 3.95 4.15 2bqcA1 SER 80 HB3 -0.01 -0.04 0.18 -0.04 3.93 4.02 2bqcA1 CYS 81 H -0.14 0.64 0.14 -0.55 8.50 8.59 2bqcA1 CYS 81 HA -0.20 0.07 0.29 -0.75 4.58 3.99 2bqcA1 CYS 81 HB2 -0.59 0.03 -0.06 -0.04 2.97 2.31 2bqcA1 CYS 81 HB3 -1.69 0.05 -0.09 -0.04 2.97 1.21 2bqcA1 SER 82 H -0.12 0.07 -0.38 -0.55 8.46 7.49 2bqcA1 SER 82 HA -0.05 0.14 0.32 -0.75 4.49 4.15 2bqcA1 SER 82 HB2 -0.03 0.03 0.05 -0.04 3.95 3.96 2bqcA1 SER 82 HB3 -0.03 -0.04 0.00 -0.04 3.93 3.83 2bqcA1 ALA 83 H -0.03 0.35 -0.33 -0.55 8.40 7.84 2bqcA1 ALA 83 HA 0.01 0.05 0.35 -0.75 4.34 4.00 2bqcA1 ALA 83 HB3 0.01 0.02 0.07 -0.04 1.41 1.47 2bqcA1 LEU 84 H -0.01 0.38 -0.58 -0.55 8.37 7.61 2bqcA1 LEU 84 HA 0.06 0.02 0.58 -0.75 4.35 4.26 2bqcA1 LEU 84 HB2 0.09 0.15 -0.05 -0.04 1.64 1.79 2bqcA1 LEU 84 HB3 0.14 -0.03 0.03 -0.04 1.64 1.73 2bqcA1 LEU 84 HG 0.03 0.01 -0.14 -0.04 1.64 1.50 2bqcA1 LEU 84 HD13 0.13 -0.00 -0.11 -0.04 0.93 0.90 2bqcA1 LEU 84 HD23 0.08 -0.01 -0.30 -0.04 0.89 0.62 2bqcA1 LEU 85 H 0.04 0.35 -0.45 -0.55 8.37 7.77 2bqcA1 LEU 85 HA 0.09 0.47 0.93 -0.75 4.35 5.09 2bqcA1 LEU 85 HB2 0.06 0.06 0.07 -0.04 1.64 1.79 2bqcA1 LEU 85 HB3 0.08 -0.04 0.15 -0.04 1.64 1.79 2bqcA1 LEU 85 HG 0.16 -0.02 -0.25 -0.04 1.64 1.49 2bqcA1 LEU 85 HD13 0.19 -0.04 -0.06 -0.04 0.93 0.98 2bqcA1 LEU 85 HD23 0.19 0.06 -0.03 -0.04 0.89 1.07 2bqcA1 GLN 86 H 0.04 0.12 -0.17 -0.55 8.47 7.92 2bqcA1 GLN 86 HA 0.03 0.10 0.55 -0.75 4.36 4.29 2bqcA1 GLN 86 HB2 0.03 0.20 0.11 -0.04 2.15 2.45 2bqcA1 GLN 86 HB3 0.02 -0.23 0.18 -0.04 2.02 1.96 2bqcA1 GLN 86 HG2 0.02 0.00 0.03 -0.04 2.40 2.41 2bqcA1 GLN 86 HG3 0.02 0.05 0.09 -0.04 2.39 2.51 2bqcA1 GLN 86 HE21 0.01 -0.08 0.09 -0.04 6.97 6.95 2bqcA1 GLN 86 HE22 0.02 0.31 0.25 -0.04 7.69 8.22 2bqcA1 ASP 87 H 0.02 0.09 0.16 -0.55 8.40 8.12 2bqcA1 ASP 87 HA 0.04 0.20 0.52 -0.75 4.63 4.63 2bqcA1 ASP 87 HB2 -0.01 -0.07 0.12 -0.04 2.71 2.71 2bqcA1 ASP 87 HB3 -0.04 -0.02 -0.02 -0.04 2.70 2.59 2bqcA1 ASN 88 H 0.03 0.03 -0.02 -0.55 8.53 8.02 2bqcA1 ASN 88 HA 0.07 0.13 0.70 -0.75 4.76 4.91 2bqcA1 ASN 88 HB2 0.02 0.06 0.10 -0.04 2.88 3.01 2bqcA1 ASN 88 HB3 0.02 -0.00 0.17 -0.04 2.79 2.93 2bqcA1 ASN 88 HD21 0.01 0.04 0.01 -0.04 7.03 7.05 2bqcA1 ASN 88 HD22 0.01 0.05 0.03 -0.04 7.74 7.79 2bqcA1 ILE 89 H 0.09 0.22 0.10 -0.55 8.25 8.12 2bqcA1 ILE 89 HA 0.03 0.21 0.56 -0.75 4.18 4.22 2bqcA1 ILE 89 HB -0.06 -0.09 0.12 -0.04 1.89 1.82 2bqcA1 ILE 89 HG12 0.01 0.03 0.04 -0.04 1.49 1.53 2bqcA1 ILE 89 HG13 -0.06 -0.01 -0.17 -0.04 1.21 0.93 2bqcA1 ILE 89 HG23 0.03 0.08 -0.08 -0.04 0.93 0.92 2bqcA1 ILE 89 HD13 -0.40 0.01 -0.05 -0.04 0.88 0.40 2bqcA1 ALA 90 H 0.01 0.14 -0.36 -0.55 8.40 7.64 2bqcA1 ALA 90 HA -0.03 0.11 0.29 -0.75 4.34 3.96 2bqcA1 ALA 90 HB3 -0.01 0.03 0.05 -0.04 1.41 1.44 2bqcA1 ASP 91 H 0.01 0.19 -0.15 -0.55 8.40 7.90 2bqcA1 ASP 91 HA 0.00 0.12 0.42 -0.75 4.63 4.41 2bqcA1 ASP 91 HB2 0.02 0.16 0.03 -0.04 2.71 2.89 2bqcA1 ASP 91 HB3 0.03 -0.01 -0.06 -0.04 2.70 2.62 2bqcA1 ALA 92 H 0.03 0.14 -0.24 -0.55 8.40 7.79 2bqcA1 ALA 92 HA 0.11 0.04 0.38 -0.75 4.34 4.12 2bqcA1 ALA 92 HB3 0.10 0.03 0.10 -0.04 1.41 1.60 2bqcA1 VAL 93 H 0.00 0.59 -0.22 -0.55 8.24 8.06 2bqcA1 VAL 93 HA -0.14 0.00 0.41 -0.75 4.13 3.64 2bqcA1 VAL 93 HB -0.10 0.13 0.11 -0.04 2.12 2.22 2bqcA1 VAL 93 HG13 -0.31 0.01 -0.15 -0.04 0.97 0.48 2bqcA1 VAL 93 HG23 -0.07 -0.01 -0.04 -0.04 0.95 0.79 2bqcA1 ALA 94 H -0.06 0.45 -0.12 -0.55 8.40 8.12 2bqcA1 ALA 94 HA -0.15 0.06 0.47 -0.75 4.34 3.97 2bqcA1 ALA 94 HB3 -0.03 0.03 0.11 -0.04 1.41 1.47 2bqcA1 ALA 95 H -0.01 0.48 -0.24 -0.55 8.40 8.08 2bqcA1 ALA 95 HA 0.01 0.06 0.46 -0.75 4.34 4.12 2bqcA1 ALA 95 HB3 0.07 0.01 0.04 -0.04 1.41 1.49 2bqcA1 ALA 96 H -0.10 0.51 -0.16 -0.55 8.40 8.11 2bqcA1 ALA 96 HA 0.08 -0.02 0.43 -0.75 4.34 4.08 2bqcA1 ALA 96 HB3 -0.55 0.03 0.09 -0.04 1.41 0.93 2bqcA1 LYS 97 H -0.27 0.50 -0.27 -0.55 8.42 7.82 2bqcA1 LYS 97 HA -0.17 0.00 0.35 -0.75 4.32 3.75 2bqcA1 LYS 97 HB2 -0.29 0.13 0.16 -0.04 1.87 1.83 2bqcA1 LYS 97 HB3 -0.41 -0.03 -0.01 -0.04 1.79 1.29 2bqcA1 LYS 97 HG2 -1.62 -0.06 -0.01 -0.04 1.46 -0.26 2bqcA1 LYS 97 HG3 -0.68 0.11 0.02 -0.04 1.46 0.87 2bqcA1 LYS 97 HD2 -0.37 -0.03 -0.04 -0.04 1.69 1.20 2bqcA1 LYS 97 HD3 -0.64 -0.04 -0.01 -0.04 1.68 0.95 2bqcA1 LYS 97 HE2 -0.68 0.03 -0.08 -0.04 2.99 2.21 2bqcA1 LYS 97 HE3 -0.49 -0.06 -0.14 -0.04 2.99 2.26 2bqcA1 ARG 98 H -0.10 0.37 -0.28 -0.55 8.46 7.90 2bqcA1 ARG 98 HA 0.04 0.04 0.38 -0.75 4.34 4.05 2bqcA1 ARG 98 HB2 0.05 0.04 0.13 -0.04 1.90 2.09 2bqcA1 ARG 98 HB3 -0.05 0.11 0.19 -0.04 1.80 2.00 2bqcA1 ARG 98 HG2 0.29 -0.00 -0.13 -0.04 1.67 1.78 2bqcA1 ARG 98 HG3 0.30 -0.06 -0.32 -0.04 1.67 1.55 2bqcA1 ARG 98 HD2 0.16 -0.04 0.08 -0.04 3.22 3.38 2bqcA1 ARG 98 HD3 0.17 0.01 0.03 -0.04 3.22 3.38 2bqcA1 VAL 99 H -0.42 0.47 -0.17 -0.55 8.24 7.57 2bqcA1 VAL 99 HA -1.64 -0.01 0.37 -0.75 4.13 2.11 2bqcA1 VAL 99 HB -0.41 0.12 0.14 -0.04 2.12 1.93 2bqcA1 VAL 99 HG13 -1.27 -0.01 -0.15 -0.04 0.97 -0.51 2bqcA1 VAL 99 HG23 -1.64 0.06 0.02 -0.04 0.95 -0.65 2bqcA1 VAL 100 H 0.03 0.50 -0.11 -0.55 8.24 8.11 2bqcA1 VAL 100 HA -0.06 0.07 0.37 -0.75 4.13 3.76 2bqcA1 VAL 100 HB 0.05 -0.07 0.03 -0.04 2.12 2.09 2bqcA1 VAL 100 HG13 0.17 -0.01 -0.17 -0.04 0.97 0.92 2bqcA1 VAL 100 HG23 0.45 0.06 -0.11 -0.04 0.95 1.31 2bqcA1 ARG 101 H 0.03 0.31 -0.62 -0.55 8.46 7.62 2bqcA1 ARG 101 HA 0.05 -0.02 0.51 -0.75 4.34 4.13 2bqcA1 ARG 101 HB2 0.12 0.26 0.18 -0.04 1.90 2.41 2bqcA1 ARG 101 HB3 0.08 0.04 0.02 -0.04 1.80 1.91 2bqcA1 ARG 101 HG2 0.06 -0.05 0.10 -0.04 1.67 1.73 2bqcA1 ARG 101 HG3 0.09 -0.05 0.05 -0.04 1.67 1.72 2bqcA1 ARG 101 HD2 0.10 0.02 0.01 -0.04 3.22 3.30 2bqcA1 ARG 101 HD3 0.09 -0.07 0.01 -0.04 3.22 3.21 2bqcA1 ASP 102 H -0.01 0.33 -0.41 -0.55 8.40 7.76 2bqcA1 ASP 102 HA 0.06 0.12 0.68 -0.75 4.63 4.74 2bqcA1 ASP 102 HB2 0.09 0.35 0.21 -0.04 2.71 3.33 2bqcA1 ASP 102 HB3 0.05 -0.21 0.01 -0.04 2.70 2.51 2bqcA1 PRO 103 HA -0.01 0.11 0.31 -0.51 4.44 4.34 2bqcA1 PRO 103 HB2 -0.01 0.02 -0.02 -0.04 2.28 2.23 2bqcA1 PRO 103 HB3 -0.01 0.03 0.12 -0.04 2.02 2.12 2bqcA1 PRO 103 HG2 -0.00 -0.01 0.06 -0.04 2.03 2.04 2bqcA1 PRO 103 HG3 -0.00 0.04 0.08 -0.04 2.03 2.11 2bqcA1 PRO 103 HD2 0.03 0.08 0.25 -0.04 3.68 4.01 2bqcA1 PRO 103 HD3 0.01 0.16 0.19 -0.04 3.65 3.98 2bqcA1 GLN 104 H -0.03 0.09 -0.35 -0.55 8.47 7.64 2bqcA1 GLN 104 HA -0.03 0.12 0.59 -0.75 4.36 4.28 2bqcA1 GLN 104 HB2 -0.07 0.06 -0.05 -0.04 2.15 2.06 2bqcA1 GLN 104 HB3 -0.04 -0.09 -0.17 -0.04 2.02 1.68 2bqcA1 GLN 104 HG2 -0.02 0.01 -0.07 -0.04 2.40 2.28 2bqcA1 GLN 104 HG3 -0.03 -0.03 -0.06 -0.04 2.39 2.22 2bqcA1 GLN 104 HE21 -0.03 0.02 -0.06 -0.04 6.97 6.86 2bqcA1 GLN 104 HE22 -0.01 -0.01 -0.08 -0.04 7.69 7.54 2bqcA1 GLY 105 H -0.06 0.51 -0.05 -0.55 8.43 8.28 2bqcA1 GLY 105 HA2 -0.09 0.36 0.43 -0.51 4.01 4.20 2bqcA1 GLY 105 HA3 -0.13 0.01 0.45 -0.51 4.01 3.82 2bqcA1 ILE 106 H -0.36 0.20 0.19 -0.55 8.25 7.73 2bqcA1 ILE 106 HA -0.11 0.07 0.33 -0.75 4.18 3.71 2bqcA1 ILE 106 HB -0.87 0.04 0.09 -0.04 1.89 1.11 2bqcA1 ILE 106 HG12 -2.11 -0.03 -0.05 -0.04 1.49 -0.74 2bqcA1 ILE 106 HG13 -1.41 -0.02 0.02 -0.04 1.21 -0.25 2bqcA1 ILE 106 HG23 -1.45 0.01 -0.04 -0.04 0.93 -0.59 2bqcA1 ILE 106 HD13 -1.04 0.01 -0.01 -0.04 0.88 -0.20 2bqcA1 ARG 107 H -0.19 0.36 -0.42 -0.55 8.46 7.66 2bqcA1 ARG 107 HA 0.24 0.02 0.30 -0.75 4.34 4.14 2bqcA1 ARG 107 HB2 0.00 0.38 0.07 -0.04 1.90 2.32 2bqcA1 ARG 107 HB3 0.09 -0.04 0.01 -0.04 1.80 1.81 2bqcA1 ARG 107 HG2 0.33 -0.04 0.01 -0.04 1.67 1.92 2bqcA1 ARG 107 HG3 0.12 -0.09 -0.01 -0.04 1.67 1.65 2bqcA1 ARG 107 HD2 0.04 0.12 0.04 -0.04 3.22 3.38 2bqcA1 ARG 107 HD3 0.09 -0.01 0.01 -0.04 3.22 3.26 2bqcA1 ALA 108 H -0.06 0.44 -0.64 -0.55 8.40 7.58 2bqcA1 ALA 108 HA -0.09 0.01 0.27 -0.75 4.34 3.77 2bqcA1 ALA 108 HB3 -0.46 -0.00 -0.03 -0.04 1.41 0.88 2bqcA1 TRP 109 H 0.38 0.37 -0.36 -0.55 7.97 7.81 2bqcA1 TRP 109 HA 0.09 0.10 0.70 -0.75 4.62 4.76 2bqcA1 TRP 109 HB2 0.10 0.09 0.17 -0.04 3.23 3.55 2bqcA1 TRP 109 HB3 0.14 -0.13 0.02 -0.04 3.23 3.22 2bqcA1 TRP 109 HD1 0.12 -0.01 0.03 -0.04 7.22 7.32 2bqcA1 TRP 109 HE1 0.12 0.32 -0.06 -0.04 10.20 10.54 2bqcA1 TRP 109 HE3 -0.19 0.20 0.06 -0.04 7.59 7.62 2bqcA1 TRP 109 HZ2 -0.11 -0.04 -0.05 -0.04 7.44 7.20 2bqcA1 TRP 109 HZ3 -0.22 -0.01 -0.07 -0.04 7.13 6.79 2bqcA1 TRP 109 HH2 -0.09 0.07 0.05 -0.04 7.19 7.18 2bqcA1 VAL 110 H 0.19 0.23 0.17 -0.55 8.24 8.28 2bqcA1 VAL 110 HA 0.16 0.14 0.37 -0.75 4.13 4.04 2bqcA1 VAL 110 HB 0.11 -0.01 0.12 -0.04 2.12 2.29 2bqcA1 VAL 110 HG13 0.05 0.00 -0.03 -0.04 0.97 0.96 2bqcA1 VAL 110 HG23 0.07 0.04 0.06 -0.04 0.95 1.08 2bqcA1 ALA 111 H 0.25 0.12 -0.23 -0.55 8.40 7.99 2bqcA1 ALA 111 HA 0.05 0.07 0.33 -0.75 4.34 4.04 2bqcA1 ALA 111 HB3 0.18 0.04 -0.04 -0.04 1.41 1.55 2bqcA1 TRP 112 H 0.39 0.32 -0.39 -0.55 7.97 7.74 2bqcA1 TRP 112 HA -0.02 0.03 0.37 -0.75 4.62 4.24 2bqcA1 TRP 112 HB2 0.01 -0.03 0.08 -0.04 3.23 3.24 2bqcA1 TRP 112 HB3 0.08 0.25 0.08 -0.04 3.23 3.59 2bqcA1 TRP 112 HD1 -0.14 0.03 -0.03 -0.04 7.22 7.04 2bqcA1 TRP 112 HE1 -0.15 -0.06 -0.06 -0.04 10.20 9.89 2bqcA1 TRP 112 HE3 -0.00 0.11 -0.28 -0.04 7.59 7.38 2bqcA1 TRP 112 HZ2 -0.09 -0.02 -0.07 -0.04 7.44 7.21 2bqcA1 TRP 112 HZ3 -0.03 0.05 -0.07 -0.04 7.13 7.04 2bqcA1 TRP 112 HH2 -0.05 0.01 -0.01 -0.04 7.19 7.10 2bqcA1 ARG 113 H 0.23 0.34 -0.15 -0.55 8.46 8.33 2bqcA1 ARG 113 HA -0.22 -0.04 0.43 -0.75 4.34 3.75 2bqcA1 ARG 113 HB2 0.08 0.15 0.19 -0.04 1.90 2.27 2bqcA1 ARG 113 HB3 -0.00 -0.00 -0.02 -0.04 1.80 1.74 2bqcA1 ARG 113 HG2 0.12 -0.02 0.03 -0.04 1.67 1.76 2bqcA1 ARG 113 HG3 0.35 -0.09 0.02 -0.04 1.67 1.90 2bqcA1 ARG 113 HD2 0.20 0.03 0.04 -0.04 3.22 3.45 2bqcA1 ARG 113 HD3 0.23 0.08 -0.01 -0.04 3.22 3.49 2bqcA1 ASN 114 H -0.07 0.38 -0.14 -0.55 8.53 8.15 2bqcA1 ASN 114 HA -0.14 0.05 0.40 -0.75 4.76 4.32 2bqcA1 ASN 114 HB2 -0.14 0.04 0.09 -0.04 2.88 2.82 2bqcA1 ASN 114 HB3 -0.15 -0.02 -0.01 -0.04 2.79 2.56 2bqcA1 ASN 114 HD21 -0.00 -0.05 -0.08 -0.04 7.03 6.85 2bqcA1 ASN 114 HD22 -0.03 -0.01 -0.06 -0.04 7.74 7.60 2bqcA1 ARG 115 H -0.30 0.50 -0.08 -0.55 8.46 8.03 2bqcA1 ARG 115 HA -0.42 0.31 1.19 -0.75 4.34 4.67 2bqcA1 ARG 115 HB2 -1.14 -0.04 -0.02 -0.04 1.90 0.66 2bqcA1 ARG 115 HB3 -1.18 -0.03 0.07 -0.04 1.80 0.62 2bqcA1 ARG 115 HG2 -0.35 0.38 0.13 -0.04 1.67 1.79 2bqcA1 ARG 115 HG3 -0.74 -0.05 -0.02 -0.04 1.67 0.82 2bqcA1 ARG 115 HD2 -0.38 -0.06 -0.25 -0.04 3.22 2.48 2bqcA1 ARG 115 HD3 -0.29 -0.02 -0.04 -0.04 3.22 2.83 2bqcA1 CYS 116 H -0.59 0.49 0.02 -0.55 8.50 7.87 2bqcA1 CYS 116 HA -0.27 0.18 1.02 -0.75 4.58 4.76 2bqcA1 CYS 116 HB2 -1.76 0.06 0.06 -0.04 2.97 1.28 2bqcA1 CYS 116 HB3 -0.36 -0.13 -0.04 -0.04 2.97 2.40 2bqcA1 GLN 117 H -1.23 0.50 0.18 -0.55 8.47 7.37 2bqcA1 GLN 117 HA -0.94 -0.09 0.46 -0.75 4.36 3.04 2bqcA1 GLN 117 HB2 -1.53 -0.06 0.05 -0.04 2.15 0.57 2bqcA1 GLN 117 HB3 -0.55 0.24 0.18 -0.04 2.02 1.85 2bqcA1 GLN 117 HG2 -0.20 0.05 -0.26 -0.04 2.40 1.95 2bqcA1 GLN 117 HG3 -0.13 -0.10 0.04 -0.04 2.39 2.16 2bqcA1 GLN 117 HE21 0.07 0.00 -0.01 -0.04 6.97 6.99 2bqcA1 GLN 117 HE22 0.05 -0.03 -0.02 -0.04 7.69 7.65 2bqcA1 ASN 118 H -0.15 0.05 0.19 -0.55 8.53 8.07 2bqcA1 ASN 118 HA -0.06 -0.04 0.34 -0.75 4.76 4.25 2bqcA1 ASN 118 HB2 -0.11 0.22 -0.04 -0.04 2.88 2.91 2bqcA1 ASN 118 HB3 -0.06 -0.04 0.19 -0.04 2.79 2.84 2bqcA1 ASN 118 HD21 0.00 0.00 0.01 -0.04 7.03 7.00 2bqcA1 ASN 118 HD22 -0.02 -0.00 0.09 -0.04 7.74 7.77 2bqcA1 ARG 119 H -0.13 0.31 -0.28 -0.55 8.46 7.82 2bqcA1 ARG 119 HA -0.05 0.19 0.89 -0.75 4.34 4.62 2bqcA1 ARG 119 HB2 -0.07 0.08 -0.16 -0.04 1.90 1.71 2bqcA1 ARG 119 HB3 -0.02 -0.10 0.01 -0.04 1.80 1.65 2bqcA1 ARG 119 HG2 -0.10 -0.02 -0.22 -0.04 1.67 1.29 2bqcA1 ARG 119 HG3 -0.19 0.23 -0.53 -0.04 1.67 1.13 2bqcA1 ARG 119 HD2 -0.13 0.23 -0.19 -0.04 3.22 3.08 2bqcA1 ARG 119 HD3 -0.08 -0.11 -0.06 -0.04 3.22 2.93 2bqcA1 ASP 120 H 0.01 0.21 0.11 -0.55 8.40 8.17 2bqcA1 ASP 120 HA 0.03 0.06 0.65 -0.75 4.63 4.62 2bqcA1 ASP 120 HB2 0.01 0.08 0.13 -0.04 2.71 2.88 2bqcA1 ASP 120 HB3 0.02 0.05 0.23 -0.04 2.70 2.95 2bqcA1 VAL 121 H 0.09 0.21 0.14 -0.55 8.24 8.13 2bqcA1 VAL 121 HA 0.32 0.28 0.85 -0.75 4.13 4.82 2bqcA1 VAL 121 HB 0.28 0.01 0.04 -0.04 2.12 2.41 2bqcA1 VAL 121 HG13 0.12 0.06 -0.15 -0.04 0.97 0.96 2bqcA1 VAL 121 HG23 0.13 -0.00 -0.10 -0.04 0.95 0.93 2bqcA1 ARG 122 H 0.08 0.14 -0.09 -0.55 8.46 8.04 2bqcA1 ARG 122 HA 0.10 0.03 0.35 -0.75 4.34 4.06 2bqcA1 ARG 122 HB2 0.03 0.03 0.03 -0.04 1.90 1.95 2bqcA1 ARG 122 HB3 0.04 0.03 -0.04 -0.04 1.80 1.79 2bqcA1 ARG 122 HG2 0.05 0.01 0.04 -0.04 1.67 1.72 2bqcA1 ARG 122 HG3 0.05 -0.05 0.07 -0.04 1.67 1.71 2bqcA1 ARG 122 HD2 0.02 0.03 0.01 -0.04 3.22 3.24 2bqcA1 ARG 122 HD3 0.03 0.02 -0.01 -0.04 3.22 3.21 2bqcA1 GLN 123 H -0.00 0.16 -0.32 -0.55 8.47 7.76 2bqcA1 GLN 123 HA -0.04 0.03 0.35 -0.75 4.36 3.95 2bqcA1 GLN 123 HB2 -0.18 0.05 0.03 -0.04 2.15 2.01 2bqcA1 GLN 123 HB3 -0.09 0.01 0.06 -0.04 2.02 1.95 2bqcA1 GLN 123 HG2 -0.14 0.06 -0.03 -0.04 2.40 2.25 2bqcA1 GLN 123 HG3 -0.70 0.00 -0.15 -0.04 2.39 1.50 2bqcA1 GLN 123 HE21 -0.05 0.02 0.01 -0.04 6.97 6.90 2bqcA1 GLN 123 HE22 -0.05 0.08 0.05 -0.04 7.69 7.72 2bqcA1 TYR 124 H 0.14 0.40 -0.48 -0.55 8.29 7.80 2bqcA1 TYR 124 HA 0.08 0.12 0.45 -0.75 4.56 4.46 2bqcA1 TYR 124 HB2 0.10 0.09 0.11 -0.04 3.06 3.33 2bqcA1 TYR 124 HB3 0.12 -0.07 -0.01 -0.04 2.98 2.99 2bqcA1 TYR 124 HD2 0.12 0.08 0.03 -0.04 7.15 7.34 2bqcA1 TYR 124 HE2 0.05 0.04 0.00 -0.04 6.85 6.91 2bqcA1 VAL 125 H 0.12 0.44 -0.13 -0.55 8.24 8.12 2bqcA1 VAL 125 HA 0.07 0.23 0.88 -0.75 4.13 4.55 2bqcA1 VAL 125 HB 0.06 -0.07 0.09 -0.04 2.12 2.16 2bqcA1 VAL 125 HG13 0.12 -0.02 -0.22 -0.04 0.97 0.81 2bqcA1 VAL 125 HG23 0.08 0.01 -0.08 -0.04 0.95 0.92 2bqcA1 GLN 126 H 0.04 0.26 -0.20 -0.55 8.47 8.02 2bqcA1 GLN 126 HA 0.02 -0.02 0.47 -0.75 4.36 4.08 2bqcA1 GLN 126 HB2 0.00 0.05 0.10 -0.04 2.15 2.26 2bqcA1 GLN 126 HB3 0.00 0.04 0.01 -0.04 2.02 2.03 2bqcA1 GLN 126 HG2 0.00 -0.00 -0.06 -0.04 2.40 2.30 2bqcA1 GLN 126 HG3 0.01 0.00 0.01 -0.04 2.39 2.37 2bqcA1 GLN 126 HE21 0.02 -0.01 -0.03 -0.04 6.97 6.91 2bqcA1 GLN 126 HE22 0.01 0.03 -0.02 -0.04 7.69 7.68 2bqcA1 GLY 127 H 0.01 0.13 0.20 -0.55 8.43 8.22 2bqcA1 GLY 127 HA2 0.01 0.02 0.36 -0.51 4.01 3.88 2bqcA1 GLY 127 HA3 0.01 0.14 0.40 -0.51 4.01 4.05 2bqcA1 CYS 128 H 0.02 0.36 -0.52 -0.55 8.50 7.80 2bqcA1 CYS 128 HA 0.01 0.13 0.44 -0.75 4.58 4.41 2bqcA1 CYS 128 HB2 0.02 0.03 -0.03 -0.04 2.97 2.95 2bqcA1 CYS 128 HB3 0.01 -0.00 0.08 -0.04 2.97 3.01 2bqcA1 GLY 129 H 0.01 0.02 -0.24 -0.55 8.43 7.68 2bqcA1 GLY 129 HA2 0.01 0.01 0.25 -0.51 4.01 3.77 2bqcA1 GLY 129 HA3 0.01 0.12 0.38 -0.51 4.01 4.00 2bqcA1 VAL 130 H 0.02 0.04 -0.17 -0.55 8.24 7.58 2bqcA1 VAL 130 HA 0.02 0.30 0.64 -0.75 4.13 4.33 2bqcA1 VAL 130 HB 0.03 -0.00 -0.01 -0.04 2.12 2.09 2bqcA1 VAL 130 HG13 0.01 0.06 -0.37 -0.04 0.97 0.62 2bqcA1 VAL 130 HG23 0.03 -0.02 -0.08 -0.04 0.95 0.84