============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. HIS 7 0.900 27.142 -52.402 -35.421 -99.200 -91.000 TYR 10 0.840 29.285 -57.198 -50.632 -99.200 -91.000 PHE 13 1.000 37.199 -58.079 -52.602 -99.200 -91.000 TRP 18 1.040 42.000 -53.445 -53.278 -99.200 -91.000 TRP6 18 1.020 41.384 -54.388 -51.221 -99.200 -91.000 TRP 21 1.040 44.596 -56.328 -56.027 -99.200 -91.000 TRP6 21 1.020 44.988 -58.155 -54.585 -99.200 -91.000 TYR 28 0.840 35.491 -59.940 -47.315 -99.200 -91.000 HIS 29 0.900 27.421 -59.904 -47.168 -99.200 -91.000 PHE 31 1.000 28.950 -60.243 -41.137 -99.200 -91.000 TYR 32 0.840 31.036 -51.789 -38.665 -99.200 -91.000 HIS 34 0.900 30.957 -48.174 -33.191 -99.200 -91.000 PHE 39 1.000 31.129 -52.829 -13.131 -99.200 -91.000 HIS 44 0.900 26.464 -60.049 -24.533 -99.200 -91.000 HIS 50 0.900 45.046 -55.068 -19.571 -99.200 -91.000 TYR 81 0.840 46.841 -63.255 -55.742 -99.200 -91.000 TYR 93 0.840 44.111 -63.289 -49.807 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2qjbB1 LYS 11 HA 0.02 -0.06 0.17 -0.75 4.32 3.70 2qjbB1 SER 12 H 0.04 0.14 0.12 -0.55 8.46 8.21 2qjbB1 SER 12 HA 0.04 0.19 0.97 -0.75 4.49 4.94 2qjbB1 SER 12 HB2 0.06 0.03 0.02 -0.04 3.95 4.01 2qjbB1 SER 12 HB3 0.09 -0.03 0.09 -0.04 3.93 4.03 2qjbB1 SER 13 H 0.04 0.12 0.11 -0.55 8.46 8.18 2qjbB1 SER 13 HA 0.02 0.07 0.20 -0.75 4.49 4.03 2qjbB1 SER 13 HB2 0.05 -0.05 0.07 -0.04 3.95 3.98 2qjbB1 SER 13 HB3 0.07 0.12 -0.09 -0.04 3.93 4.00 2qjbB1 CYS 14 H 0.01 0.61 0.05 -0.55 8.50 8.63 2qjbB1 CYS 14 HA 0.03 0.04 0.04 -0.75 4.58 3.95 2qjbB1 CYS 14 HB2 0.00 0.11 -0.18 -0.04 2.97 2.86 2qjbB1 CYS 14 HB3 0.02 -0.09 -0.01 -0.04 2.97 2.85 2qjbB1 LYS 15 H 0.11 0.68 0.38 -0.55 8.42 9.03 2qjbB1 LYS 15 HA 0.00 0.02 0.41 -0.75 4.32 4.00 2qjbB1 LYS 15 HB2 -0.11 -0.12 0.18 -0.04 1.87 1.78 2qjbB1 LYS 15 HB3 -0.02 0.09 -0.17 -0.04 1.79 1.65 2qjbB1 LYS 15 HG2 -0.03 0.13 -0.02 -0.04 1.46 1.51 2qjbB1 LYS 15 HG3 -0.55 0.11 -0.27 -0.04 1.46 0.70 2qjbB1 LYS 15 HD2 -0.07 -0.05 -0.04 -0.04 1.69 1.49 2qjbB1 LYS 15 HD3 -0.06 -0.05 -0.05 -0.04 1.68 1.48 2qjbB1 LYS 15 HE2 -0.23 0.08 0.03 -0.04 2.99 2.83 2qjbB1 LYS 15 HE3 -0.11 -0.08 0.00 -0.04 2.99 2.76 2qjbB1 ARG 16 H -0.10 0.10 0.14 -0.55 8.46 8.05 2qjbB1 ARG 16 HA -0.03 0.21 0.74 -0.75 4.34 4.50 2qjbB1 ARG 16 HB2 -0.08 -0.10 -0.01 -0.04 1.90 1.67 2qjbB1 ARG 16 HB3 -0.10 -0.02 0.00 -0.04 1.80 1.65 2qjbB1 ARG 16 HG2 0.12 0.04 -0.09 -0.04 1.67 1.69 2qjbB1 ARG 16 HG3 0.01 -0.02 -0.10 -0.04 1.67 1.52 2qjbB1 ARG 16 HD2 -0.63 0.21 -0.12 -0.04 3.22 2.64 2qjbB1 ARG 16 HD3 -0.24 -0.09 -0.41 -0.04 3.22 2.44 2qjbB1 HIS 17 H -0.11 0.73 0.41 -0.55 8.41 8.89 2qjbB1 HIS 17 HA -0.08 0.19 0.90 -0.75 4.63 4.89 2qjbB1 HIS 17 HB2 -1.45 -0.02 -0.03 -0.04 3.26 1.72 2qjbB1 HIS 17 HB3 -0.31 0.05 0.03 -0.04 3.20 2.92 2qjbB1 HIS 17 HD2 -0.26 0.06 -0.09 -0.04 6.97 6.63 2qjbB1 HIS 17 HE1 0.05 -0.04 -0.10 -0.04 7.75 7.61 2qjbB1 PRO 18 HA -0.16 0.06 0.63 -0.51 4.44 4.46 2qjbB1 PRO 18 HB2 -0.02 -0.03 -0.00 -0.04 2.28 2.19 2qjbB1 PRO 18 HB3 -0.02 0.04 0.08 -0.04 2.02 2.07 2qjbB1 PRO 18 HG2 0.06 0.02 0.07 -0.04 2.03 2.15 2qjbB1 PRO 18 HG3 0.03 0.05 0.07 -0.04 2.03 2.14 2qjbB1 PRO 18 HD2 0.12 0.10 0.21 -0.04 3.68 4.06 2qjbB1 PRO 18 HD3 0.04 0.16 0.17 -0.04 3.65 3.98 2qjbB1 LEU 19 H -0.27 0.13 0.16 -0.55 8.37 7.85 2qjbB1 LEU 19 HA 0.04 0.13 0.39 -0.75 4.35 4.15 2qjbB1 LEU 19 HB2 0.32 0.17 -0.03 -0.04 1.64 2.05 2qjbB1 LEU 19 HB3 0.18 -0.10 -0.12 -0.04 1.64 1.56 2qjbB1 LEU 19 HG -0.13 -0.14 -0.38 -0.04 1.64 0.95 2qjbB1 LEU 19 HD13 -0.09 -0.00 -0.04 -0.04 0.93 0.76 2qjbB1 LEU 19 HD23 -0.04 0.07 -0.15 -0.04 0.89 0.73 2qjbB1 TYR 20 H 0.00 0.20 0.10 -0.55 8.29 8.03 2qjbB1 TYR 20 HA -0.48 0.16 1.09 -0.75 4.56 4.58 2qjbB1 TYR 20 HB2 -0.34 -0.00 0.03 -0.04 3.06 2.70 2qjbB1 TYR 20 HB3 -0.23 0.01 0.06 -0.04 2.98 2.78 2qjbB1 TYR 20 HD2 -1.07 -0.03 -0.27 -0.04 7.15 5.74 2qjbB1 TYR 20 HE2 -0.30 -0.01 -0.20 -0.04 6.85 6.30 2qjbB1 VAL 21 H -1.21 0.57 0.28 -0.55 8.24 7.34 2qjbB1 VAL 21 HA -0.31 0.23 1.03 -0.75 4.13 4.32 2qjbB1 VAL 21 HB -0.51 0.00 0.17 -0.04 2.12 1.75 2qjbB1 VAL 21 HG13 -0.10 0.00 -0.20 -0.04 0.97 0.63 2qjbB1 VAL 21 HG23 -0.28 0.02 -0.15 -0.04 0.95 0.50 2qjbB1 ASP 22 H -0.17 0.24 0.14 -0.55 8.40 8.06 2qjbB1 ASP 22 HA -0.20 0.19 0.88 -0.75 4.63 4.74 2qjbB1 ASP 22 HB2 0.04 0.08 0.10 -0.04 2.71 2.89 2qjbB1 ASP 22 HB3 -0.06 -0.12 0.23 -0.04 2.70 2.71 2qjbB1 PHE 23 H -0.28 0.87 0.45 -0.55 8.34 8.83 2qjbB1 PHE 23 HA -0.23 0.06 0.32 -0.75 4.62 4.02 2qjbB1 PHE 23 HB2 -0.02 0.16 0.06 -0.04 3.15 3.31 2qjbB1 PHE 23 HB3 0.05 -0.09 -0.05 -0.04 3.06 2.93 2qjbB1 PHE 23 HD2 -0.03 0.11 -0.19 -0.04 7.28 7.13 2qjbB1 PHE 23 HE2 0.13 0.03 -0.18 -0.04 7.38 7.31 2qjbB1 PHE 23 HZ -0.18 0.01 -0.17 -0.04 7.32 6.94 2qjbB1 SER 24 H 0.01 0.12 -0.30 -0.55 8.46 7.74 2qjbB1 SER 24 HA 0.02 0.02 0.58 -0.75 4.49 4.36 2qjbB1 SER 24 HB2 -0.01 0.00 0.05 -0.04 3.95 3.94 2qjbB1 SER 24 HB3 0.01 0.06 0.06 -0.04 3.93 4.01 2qjbB1 ASP 25 H -0.07 0.09 -0.05 -0.55 8.40 7.81 2qjbB1 ASP 25 HA -0.06 0.06 0.38 -0.75 4.63 4.25 2qjbB1 ASP 25 HB2 -0.12 0.05 0.11 -0.04 2.71 2.71 2qjbB1 ASP 25 HB3 -0.09 0.04 0.07 -0.04 2.70 2.68 2qjbB1 VAL 26 H -0.25 0.21 -0.39 -0.55 8.24 7.27 2qjbB1 VAL 26 HA -0.25 0.16 0.56 -0.75 4.13 3.84 2qjbB1 VAL 26 HB -0.48 -0.00 0.00 -0.04 2.12 1.60 2qjbB1 VAL 26 HG13 -1.96 0.00 -0.19 -0.04 0.97 -1.22 2qjbB1 VAL 26 HG23 -0.37 0.00 0.01 -0.04 0.95 0.55 2qjbB1 GLY 27 H -0.20 0.16 -0.20 -0.55 8.43 7.64 2qjbB1 GLY 27 HA2 0.01 0.04 0.31 -0.51 4.01 3.86 2qjbB1 GLY 27 HA3 0.01 0.14 0.34 -0.51 4.01 3.99 2qjbB1 TRP 28 H 0.06 0.69 0.23 -0.55 7.97 8.41 2qjbB1 TRP 28 HA 0.25 0.18 0.81 -0.75 4.62 5.11 2qjbB1 TRP 28 HB2 -0.19 0.03 0.05 -0.04 3.23 3.09 2qjbB1 TRP 28 HB3 -0.60 -0.06 0.16 -0.04 3.23 2.68 2qjbB1 TRP 28 HD1 0.30 0.17 -0.43 -0.04 7.22 7.21 2qjbB1 TRP 28 HE1 0.13 0.04 -0.09 -0.04 10.20 10.24 2qjbB1 TRP 28 HE3 -0.57 -0.02 -0.07 -0.04 7.59 6.88 2qjbB1 TRP 28 HZ2 0.09 0.02 -0.05 -0.04 7.44 7.46 2qjbB1 TRP 28 HZ3 0.09 0.01 -0.08 -0.04 7.13 7.10 2qjbB1 TRP 28 HH2 0.11 0.02 -0.05 -0.04 7.19 7.22 2qjbB1 ASN 29 H 0.14 0.15 -0.20 -0.55 8.53 8.07 2qjbB1 ASN 29 HA 0.06 0.12 0.28 -0.75 4.76 4.47 2qjbB1 ASN 29 HB2 0.07 -0.04 0.09 -0.04 2.88 2.95 2qjbB1 ASN 29 HB3 0.07 0.05 -0.05 -0.04 2.79 2.82 2qjbB1 ASN 29 HD21 0.03 -0.01 0.03 -0.04 7.03 7.04 2qjbB1 ASN 29 HD22 0.04 0.02 0.00 -0.04 7.74 7.75 2qjbB1 ASP 30 H 0.15 -0.10 -0.88 -0.55 8.40 7.02 2qjbB1 ASP 30 HA 0.07 0.25 0.76 -0.75 4.63 4.95 2qjbB1 ASP 30 HB2 0.13 0.03 -0.01 -0.04 2.71 2.81 2qjbB1 ASP 30 HB3 0.09 0.01 -0.11 -0.04 2.70 2.65 2qjbB1 TRP 31 H 0.10 0.06 0.08 -0.55 7.97 7.66 2qjbB1 TRP 31 HA 0.03 0.29 0.98 -0.75 4.62 5.16 2qjbB1 TRP 31 HB2 -0.05 0.08 0.16 -0.04 3.23 3.39 2qjbB1 TRP 31 HB3 -0.03 -0.01 0.04 -0.04 3.23 3.19 2qjbB1 TRP 31 HD1 0.01 -0.03 0.10 -0.04 7.22 7.25 2qjbB1 TRP 31 HE1 -1.28 0.01 -0.01 -0.04 10.20 8.88 2qjbB1 TRP 31 HE3 -0.25 0.00 -0.10 -0.04 7.59 7.20 2qjbB1 TRP 31 HZ2 -1.31 0.01 -0.06 -0.04 7.44 6.04 2qjbB1 TRP 31 HZ3 -0.95 -0.03 -0.10 -0.04 7.13 6.00 2qjbB1 TRP 31 HH2 -0.59 -0.00 -0.08 -0.04 7.19 6.47 2qjbB1 ILE 32 H -0.44 0.34 0.13 -0.55 8.25 7.73 2qjbB1 ILE 32 HA -0.53 0.11 1.01 -0.75 4.18 4.01 2qjbB1 ILE 32 HB -0.73 0.18 0.16 -0.04 1.89 1.46 2qjbB1 ILE 32 HG12 -1.31 0.02 -0.05 -0.04 1.49 0.11 2qjbB1 ILE 32 HG13 -3.13 -0.07 -0.12 -0.04 1.21 -2.15 2qjbB1 ILE 32 HG23 -0.32 -0.03 -0.30 -0.04 0.93 0.24 2qjbB1 ILE 32 HD13 -1.25 -0.01 -0.09 -0.04 0.88 -0.50 2qjbB1 VAL 33 H -0.11 0.61 0.39 -0.55 8.24 8.59 2qjbB1 VAL 33 HA -0.02 0.22 0.83 -0.75 4.13 4.41 2qjbB1 VAL 33 HB -0.00 -0.00 -0.02 -0.04 2.12 2.06 2qjbB1 VAL 33 HG13 0.00 0.02 -0.27 -0.04 0.97 0.68 2qjbB1 VAL 33 HG23 -0.01 -0.01 -0.25 -0.04 0.95 0.64 2qjbB1 ALA 34 H -0.05 0.41 0.30 -0.55 8.40 8.52 2qjbB1 ALA 34 HA 0.05 0.05 0.36 -0.75 4.34 4.05 2qjbB1 ALA 34 HB3 0.02 0.02 0.02 -0.04 1.41 1.43 2qjbB1 PRO 35 HA 0.07 0.09 0.37 -0.51 4.44 4.46 2qjbB1 PRO 35 HB2 0.06 0.03 0.23 -0.04 2.28 2.56 2qjbB1 PRO 35 HB3 0.08 -0.00 0.20 -0.04 2.02 2.25 2qjbB1 PRO 35 HG2 0.24 -0.01 -0.04 -0.04 2.03 2.18 2qjbB1 PRO 35 HG3 0.09 0.03 0.14 -0.04 2.03 2.26 2qjbB1 PRO 35 HD2 0.11 0.09 0.41 -0.04 3.68 4.25 2qjbB1 PRO 35 HD3 0.07 0.17 0.34 -0.04 3.65 4.20 2qjbB1 PRO 36 HA 0.16 0.18 0.59 -0.51 4.44 4.86 2qjbB1 PRO 36 HB2 0.03 -0.04 -0.02 -0.04 2.28 2.20 2qjbB1 PRO 36 HB3 0.05 0.06 0.11 -0.04 2.02 2.20 2qjbB1 PRO 36 HG2 0.04 0.03 0.07 -0.04 2.03 2.13 2qjbB1 PRO 36 HG3 0.04 0.09 0.09 -0.04 2.03 2.20 2qjbB1 PRO 36 HD2 0.05 0.12 0.25 -0.04 3.68 4.06 2qjbB1 PRO 36 HD3 0.06 0.11 0.26 -0.04 3.65 4.03 2qjbB1 GLY 37 H -0.10 0.32 0.04 -0.55 8.43 8.15 2qjbB1 GLY 37 HA2 -1.28 0.17 0.52 -0.51 4.01 2.91 2qjbB1 GLY 37 HA3 -0.49 -0.02 0.41 -0.51 4.01 3.40 2qjbB1 TYR 38 H -1.09 0.34 0.29 -0.55 8.29 7.27 2qjbB1 TYR 38 HA -0.20 0.06 0.51 -0.75 4.56 4.18 2qjbB1 TYR 38 HB2 -0.03 0.03 0.10 -0.04 3.06 3.11 2qjbB1 TYR 38 HB3 -0.15 0.10 -0.27 -0.04 2.98 2.62 2qjbB1 TYR 38 HD2 -0.19 -0.00 -0.18 -0.04 7.15 6.74 2qjbB1 TYR 38 HE2 0.15 0.05 -0.20 -0.04 6.85 6.81 2qjbB1 HIS 39 H 0.11 0.17 0.14 -0.55 8.41 8.30 2qjbB1 HIS 39 HA -0.39 0.07 0.98 -0.75 4.63 4.54 2qjbB1 HIS 39 HB2 0.03 0.02 0.21 -0.04 3.26 3.48 2qjbB1 HIS 39 HB3 -0.54 0.04 0.04 -0.04 3.20 2.70 2qjbB1 HIS 39 HD2 -0.23 -0.05 -0.08 -0.04 6.97 6.56 2qjbB1 HIS 39 HE1 -0.00 0.02 -0.03 -0.04 7.75 7.69 2qjbB1 ALA 40 H -0.49 0.43 0.46 -0.55 8.40 8.26 2qjbB1 ALA 40 HA -0.01 0.14 0.84 -0.75 4.34 4.55 2qjbB1 ALA 40 HB3 -0.48 0.01 0.10 -0.04 1.41 1.00 2qjbB1 PHE 41 H -0.23 0.16 0.29 -0.55 8.34 8.01 2qjbB1 PHE 41 HA 0.11 -0.01 0.47 -0.75 4.62 4.44 2qjbB1 PHE 41 HB2 0.06 0.17 -0.05 -0.04 3.15 3.29 2qjbB1 PHE 41 HB3 0.03 -0.02 0.15 -0.04 3.06 3.18 2qjbB1 PHE 41 HD2 0.03 0.09 -0.34 -0.04 7.28 7.02 2qjbB1 PHE 41 HE2 0.02 -0.01 -0.09 -0.04 7.38 7.26 2qjbB1 PHE 41 HZ -0.05 -0.03 -0.04 -0.04 7.32 7.16 2qjbB1 TYR 42 H 0.16 0.44 0.31 -0.55 8.29 8.65 2qjbB1 TYR 42 HA 0.14 0.12 0.33 -0.75 4.56 4.39 2qjbB1 TYR 42 HB2 0.08 -0.02 0.15 -0.04 3.06 3.23 2qjbB1 TYR 42 HB3 0.07 0.14 -0.20 -0.04 2.98 2.95 2qjbB1 TYR 42 HD2 0.06 0.04 -0.34 -0.04 7.15 6.87 2qjbB1 TYR 42 HE2 -0.12 0.07 -0.15 -0.04 6.85 6.61 2qjbB1 CYS 43 H 0.32 0.23 0.15 -0.55 8.50 8.66 2qjbB1 CYS 43 HA 0.10 0.27 0.79 -0.75 4.58 4.98 2qjbB1 CYS 43 HB2 0.15 0.04 -0.01 -0.04 2.97 3.11 2qjbB1 CYS 43 HB3 0.10 0.02 -0.44 -0.04 2.97 2.62 2qjbB1 HIS 44 H 0.24 0.65 0.32 -0.55 8.41 9.08 2qjbB1 HIS 44 HA 0.10 0.11 0.65 -0.75 4.63 4.74 2qjbB1 HIS 44 HB2 0.19 0.06 -0.31 -0.04 3.26 3.15 2qjbB1 HIS 44 HB3 -0.24 0.00 -0.10 -0.04 3.20 2.83 2qjbB1 HIS 44 HD2 -0.03 0.00 -0.20 -0.04 6.97 6.69 2qjbB1 HIS 44 HE1 0.03 -0.01 0.01 -0.04 7.75 7.73 2qjbB1 GLY 45 H -0.59 0.15 0.14 -0.55 8.43 7.58 2qjbB1 GLY 45 HA2 -0.20 0.05 0.21 -0.51 4.01 3.56 2qjbB1 GLY 45 HA3 -0.01 0.25 0.28 -0.51 4.01 4.02 2qjbB1 GLU 46 H -0.03 0.64 0.22 -0.55 8.60 8.88 2qjbB1 GLU 46 HA -0.04 0.04 0.42 -0.75 4.29 3.96 2qjbB1 GLU 46 HB2 0.00 0.02 -0.11 -0.04 2.09 1.97 2qjbB1 GLU 46 HB3 0.00 0.00 -0.21 -0.04 1.99 1.75 2qjbB1 GLU 46 HG2 -0.01 -0.01 0.02 -0.04 2.34 2.30 2qjbB1 GLU 46 HG3 0.01 -0.00 -0.05 -0.04 2.34 2.26 2qjbB1 CYS 47 H -0.01 0.22 0.08 -0.55 8.50 8.25 2qjbB1 CYS 47 HA -0.01 0.13 0.66 -0.75 4.58 4.61 2qjbB1 CYS 47 HB2 0.01 0.08 0.18 -0.04 2.97 3.20 2qjbB1 CYS 47 HB3 0.00 -0.04 0.02 -0.04 2.97 2.91 2qjbB1 PRO 48 HA 0.05 0.09 0.34 -0.51 4.44 4.40 2qjbB1 PRO 48 HB2 0.03 0.16 -0.04 -0.04 2.28 2.39 2qjbB1 PRO 48 HB3 0.02 -0.02 -0.03 -0.04 2.02 1.96 2qjbB1 PRO 48 HG2 -0.03 0.17 -0.28 -0.04 2.03 1.85 2qjbB1 PRO 48 HG3 -0.00 0.01 -0.10 -0.04 2.03 1.90 2qjbB1 PRO 48 HD2 -0.02 0.06 0.01 -0.04 3.68 3.68 2qjbB1 PRO 48 HD3 0.00 0.11 -0.32 -0.04 3.65 3.40 2qjbB1 PHE 49 H 0.17 0.15 0.11 -0.55 8.34 8.22 2qjbB1 PHE 49 HA -0.02 0.06 0.81 -0.75 4.62 4.72 2qjbB1 PHE 49 HB2 -0.01 0.05 0.00 -0.04 3.15 3.15 2qjbB1 PHE 49 HB3 -0.01 0.00 0.10 -0.04 3.06 3.12 2qjbB1 PHE 49 HD2 -0.01 -0.00 -0.12 -0.04 7.28 7.10 2qjbB1 PHE 49 HE2 -0.01 -0.02 -0.04 -0.04 7.38 7.27 2qjbB1 PHE 49 HZ -0.01 -0.02 -0.03 -0.04 7.32 7.22 2qjbB1 PRO 50 HA -0.83 0.04 0.34 -0.51 4.44 3.48 2qjbB1 PRO 50 HB2 -0.39 0.05 -0.16 -0.04 2.28 1.74 2qjbB1 PRO 50 HB3 -1.01 0.02 0.04 -0.04 2.02 1.03 2qjbB1 PRO 50 HG2 -0.25 -0.02 -0.07 -0.04 2.03 1.64 2qjbB1 PRO 50 HG3 -0.33 0.02 0.01 -0.04 2.03 1.69 2qjbB1 PRO 50 HD2 -0.20 0.12 0.41 -0.04 3.68 3.96 2qjbB1 PRO 50 HD3 -0.46 0.08 0.04 -0.04 3.65 3.28 2qjbB1 LEU 51 H -0.15 0.10 0.08 -0.55 8.37 7.85 2qjbB1 LEU 51 HA -0.11 0.15 0.70 -0.75 4.35 4.33 2qjbB1 LEU 51 HB2 -0.06 -0.06 0.13 -0.04 1.64 1.61 2qjbB1 LEU 51 HB3 -0.08 0.01 -0.00 -0.04 1.64 1.53 2qjbB1 LEU 51 HG -0.01 -0.05 0.01 -0.04 1.64 1.55 2qjbB1 LEU 51 HD13 0.00 -0.01 -0.16 -0.04 0.93 0.73 2qjbB1 LEU 51 HD23 -0.02 0.06 -0.15 -0.04 0.89 0.74 2qjbB1 ALA 52 H -0.18 0.18 0.06 -0.55 8.40 7.92 2qjbB1 ALA 52 HA -0.13 0.09 0.21 -0.75 4.34 3.75 2qjbB1 ALA 52 HB3 -0.21 0.01 0.07 -0.04 1.41 1.24 2qjbB1 ASP 53 H -0.07 0.14 0.14 -0.55 8.40 8.07 2qjbB1 ASP 53 HA -0.06 0.12 0.41 -0.75 4.63 4.34 2qjbB1 ASP 53 HB2 -0.02 0.03 0.15 -0.04 2.71 2.83 2qjbB1 ASP 53 HB3 0.02 -0.02 0.14 -0.04 2.70 2.80 2qjbB1 HIS 54 H -0.18 0.08 -0.21 -0.55 8.41 7.55 2qjbB1 HIS 54 HA -0.02 0.10 0.23 -0.75 4.63 4.19 2qjbB1 HIS 54 HB2 -0.02 0.06 0.14 -0.04 3.26 3.40 2qjbB1 HIS 54 HB3 -0.02 -0.03 0.07 -0.04 3.20 3.18 2qjbB1 HIS 54 HD2 -0.02 0.09 -0.23 -0.04 6.97 6.76 2qjbB1 HIS 54 HE1 -0.03 0.00 -0.02 -0.04 7.75 7.66 2qjbB1 LEU 55 H -0.30 0.33 -0.64 -0.55 8.37 7.22 2qjbB1 LEU 55 HA -0.04 0.29 0.85 -0.75 4.35 4.69 2qjbB1 LEU 55 HB2 -0.14 0.07 -0.05 -0.04 1.64 1.48 2qjbB1 LEU 55 HB3 -0.07 -0.15 0.13 -0.04 1.64 1.51 2qjbB1 LEU 55 HG -0.57 -0.11 -0.14 -0.04 1.64 0.78 2qjbB1 LEU 55 HD13 -0.10 -0.01 0.01 -0.04 0.93 0.79 2qjbB1 LEU 55 HD23 0.00 0.04 -0.15 -0.04 0.89 0.73 2qjbB1 ASN 56 H -0.05 0.37 -0.11 -0.55 8.53 8.19 2qjbB1 ASN 56 HA -0.02 0.03 0.33 -0.75 4.76 4.35 2qjbB1 ASN 56 HB2 0.00 0.04 -0.13 -0.04 2.88 2.75 2qjbB1 ASN 56 HB3 0.00 -0.03 0.03 -0.04 2.79 2.75 2qjbB1 ASN 56 HD21 0.02 -0.00 -0.04 -0.04 7.03 6.96 2qjbB1 ASN 56 HD22 0.00 0.00 0.02 -0.04 7.74 7.73 2qjbB1 SER 57 H -0.03 0.04 -0.15 -0.55 8.46 7.77 2qjbB1 SER 57 HA 0.00 0.40 0.63 -0.75 4.49 4.77 2qjbB1 SER 57 HB2 -0.02 -0.04 0.00 -0.04 3.95 3.85 2qjbB1 SER 57 HB3 -0.00 -0.06 0.01 -0.04 3.93 3.83 2qjbB1 THR 58 H 0.03 0.14 0.26 -0.55 8.28 8.15 2qjbB1 THR 58 HA 0.02 0.23 0.80 -0.75 4.39 4.69 2qjbB1 THR 58 HB 0.06 -0.13 0.18 -0.04 4.32 4.39 2qjbB1 THR 58 HG23 0.03 0.08 0.08 -0.04 1.22 1.37 2qjbB1 ASN 59 H 0.03 0.22 0.16 -0.55 8.53 8.39 2qjbB1 ASN 59 HA 0.02 0.13 0.48 -0.75 4.76 4.63 2qjbB1 ASN 59 HB2 0.04 -0.03 0.17 -0.04 2.88 3.02 2qjbB1 ASN 59 HB3 0.03 0.04 -0.01 -0.04 2.79 2.81 2qjbB1 ASN 59 HD21 0.01 0.04 0.03 -0.04 7.03 7.08 2qjbB1 ASN 59 HD22 0.02 -0.01 0.06 -0.04 7.74 7.77 2qjbB1 HIS 60 H 0.12 0.12 -0.08 -0.55 8.41 8.03 2qjbB1 HIS 60 HA 0.01 0.10 0.35 -0.75 4.63 4.33 2qjbB1 HIS 60 HB2 0.01 0.03 0.12 -0.04 3.26 3.38 2qjbB1 HIS 60 HB3 0.01 -0.03 0.09 -0.04 3.20 3.22 2qjbB1 HIS 60 HD2 0.01 -0.03 -0.16 -0.04 6.97 6.75 2qjbB1 HIS 60 HE1 0.01 0.04 -0.02 -0.04 7.75 7.73 2qjbB1 ALA 61 H 0.09 0.05 -0.27 -0.55 8.40 7.73 2qjbB1 ALA 61 HA 0.03 0.05 0.15 -0.75 4.34 3.81 2qjbB1 ALA 61 HB3 0.04 0.00 0.04 -0.04 1.41 1.45 2qjbB1 ILE 62 H 0.00 0.43 -0.35 -0.55 8.25 7.78 2qjbB1 ILE 62 HA 0.03 0.03 0.42 -0.75 4.18 3.90 2qjbB1 ILE 62 HB 0.01 0.10 0.18 -0.04 1.89 2.14 2qjbB1 ILE 62 HG12 0.00 -0.06 0.03 -0.04 1.49 1.43 2qjbB1 ILE 62 HG13 0.00 0.03 -0.05 -0.04 1.21 1.15 2qjbB1 ILE 62 HG23 0.05 -0.01 -0.14 -0.04 0.93 0.78 2qjbB1 ILE 62 HD13 -0.00 -0.01 -0.08 -0.04 0.88 0.75 2qjbB1 VAL 63 H -0.05 0.65 0.03 -0.55 8.24 8.33 2qjbB1 VAL 63 HA -0.03 0.02 0.50 -0.75 4.13 3.86 2qjbB1 VAL 63 HB -0.17 0.10 0.19 -0.04 2.12 2.21 2qjbB1 VAL 63 HG13 -0.08 -0.01 -0.11 -0.04 0.97 0.73 2qjbB1 VAL 63 HG23 -0.02 0.01 0.03 -0.04 0.95 0.93 2qjbB1 GLN 64 H -0.20 0.67 -0.11 -0.55 8.47 8.29 2qjbB1 GLN 64 HA -0.12 0.00 0.36 -0.75 4.36 3.85 2qjbB1 GLN 64 HB2 -0.30 -0.03 0.00 -0.04 2.15 1.78 2qjbB1 GLN 64 HB3 -0.06 0.06 -0.01 -0.04 2.02 1.97 2qjbB1 GLN 64 HG2 -0.03 0.16 -0.01 -0.04 2.40 2.48 2qjbB1 GLN 64 HG3 -0.07 -0.07 0.00 -0.04 2.39 2.21 2qjbB1 GLN 64 HE21 0.19 -0.01 -0.07 -0.04 6.97 7.04 2qjbB1 GLN 64 HE22 0.24 -0.07 -0.08 -0.04 7.69 7.74 2qjbB1 THR 65 H -0.02 0.43 -0.28 -0.55 8.28 7.86 2qjbB1 THR 65 HA 0.01 0.05 0.44 -0.75 4.39 4.14 2qjbB1 THR 65 HB 0.09 0.08 0.14 -0.04 4.32 4.58 2qjbB1 THR 65 HG23 0.13 0.01 -0.19 -0.04 1.22 1.13 2qjbB1 LEU 66 H -0.01 0.37 -0.24 -0.55 8.37 7.95 2qjbB1 LEU 66 HA -0.13 0.03 0.43 -0.75 4.35 3.92 2qjbB1 LEU 66 HB2 -0.03 0.12 0.26 -0.04 1.64 1.96 2qjbB1 LEU 66 HB3 -0.07 -0.05 0.04 -0.04 1.64 1.52 2qjbB1 LEU 66 HG 0.07 -0.02 0.03 -0.04 1.64 1.68 2qjbB1 LEU 66 HD13 0.08 -0.01 -0.02 -0.04 0.93 0.93 2qjbB1 LEU 66 HD23 -0.32 -0.01 0.03 -0.04 0.89 0.55 2qjbB1 VAL 67 H -0.05 0.53 -0.13 -0.55 8.24 8.05 2qjbB1 VAL 67 HA -0.05 -0.00 0.42 -0.75 4.13 3.75 2qjbB1 VAL 67 HB -0.04 0.12 0.13 -0.04 2.12 2.28 2qjbB1 VAL 67 HG13 -0.02 -0.01 -0.08 -0.04 0.97 0.82 2qjbB1 VAL 67 HG23 -0.05 0.04 0.00 -0.04 0.95 0.91 2qjbB1 ASN 68 H -0.03 0.66 -0.10 -0.55 8.53 8.52 2qjbB1 ASN 68 HA -0.02 0.23 0.40 -0.75 4.76 4.62 2qjbB1 ASN 68 HB2 -0.00 0.22 -0.14 -0.04 2.88 2.91 2qjbB1 ASN 68 HB3 -0.01 -0.01 0.11 -0.04 2.79 2.84 2qjbB1 ASN 68 HD21 0.00 -0.13 -0.03 -0.04 7.03 6.83 2qjbB1 ASN 68 HD22 0.00 0.10 -0.11 -0.04 7.74 7.69 2qjbB1 SER 69 H -0.05 0.34 -0.61 -0.55 8.46 7.58 2qjbB1 SER 69 HA -0.03 0.03 0.30 -0.75 4.49 4.03 2qjbB1 SER 69 HB2 -0.09 -0.10 0.10 -0.04 3.95 3.82 2qjbB1 SER 69 HB3 -0.09 0.13 0.11 -0.04 3.93 4.04 2qjbB1 VAL 70 H -0.05 0.37 -0.39 -0.55 8.24 7.63 2qjbB1 VAL 70 HA -0.04 0.10 0.84 -0.75 4.13 4.27 2qjbB1 VAL 70 HB -0.04 0.06 0.12 -0.04 2.12 2.21 2qjbB1 VAL 70 HG13 -0.03 -0.04 -0.03 -0.04 0.97 0.83 2qjbB1 VAL 70 HG23 -0.07 0.00 -0.04 -0.04 0.95 0.80 2qjbB1 ASN 71 H -0.03 0.82 0.07 -0.55 8.53 8.84 2qjbB1 ASN 71 HA -0.01 0.10 0.93 -0.75 4.76 5.02 2qjbB1 ASN 71 HB2 -0.02 0.01 -0.06 -0.04 2.88 2.78 2qjbB1 ASN 71 HB3 -0.02 0.05 0.13 -0.04 2.79 2.92 2qjbB1 ASN 71 HD21 -0.00 -0.01 -0.05 -0.04 7.03 6.93 2qjbB1 ASN 71 HD22 -0.01 0.02 -0.03 -0.04 7.74 7.69 2qjbB1 SER 72 H -0.01 0.14 0.01 -0.55 8.46 8.05 2qjbB1 SER 72 HA -0.01 0.25 0.39 -0.75 4.49 4.37 2qjbB1 SER 72 HB2 -0.00 -0.01 -0.00 -0.04 3.95 3.89 2qjbB1 SER 72 HB3 -0.00 0.04 0.08 -0.04 3.93 4.01 2qjbB1 LYS 73 H -0.00 -0.02 -0.42 -0.55 8.42 7.42 2qjbB1 LYS 73 HA 0.00 0.07 0.41 -0.75 4.32 4.05 2qjbB1 LYS 73 HB2 -0.00 -0.01 -0.00 -0.04 1.87 1.81 2qjbB1 LYS 73 HB3 0.00 -0.00 0.05 -0.04 1.79 1.80 2qjbB1 LYS 73 HG2 0.00 0.02 -0.03 -0.04 1.46 1.42 2qjbB1 LYS 73 HG3 -0.00 -0.05 0.00 -0.04 1.46 1.37 2qjbB1 LYS 73 HD2 0.00 0.01 0.00 -0.04 1.69 1.66 2qjbB1 LYS 73 HD3 0.00 -0.01 -0.01 -0.04 1.68 1.63 2qjbB1 LYS 73 HE2 -0.00 -0.00 0.00 -0.04 2.99 2.95 2qjbB1 LYS 73 HE3 -0.00 0.01 -0.01 -0.04 2.99 2.95 2qjbB1 ILE 74 H -0.00 0.45 -0.26 -0.55 8.25 7.88 2qjbB1 ILE 74 HA 0.01 0.07 0.71 -0.75 4.18 4.21 2qjbB1 ILE 74 HB -0.01 0.09 0.03 -0.04 1.89 1.96 2qjbB1 ILE 74 HG12 -0.00 -0.08 -0.05 -0.04 1.49 1.31 2qjbB1 ILE 74 HG13 -0.01 -0.06 -0.05 -0.04 1.21 1.05 2qjbB1 ILE 74 HG23 -0.00 0.02 -0.05 -0.04 0.93 0.86 2qjbB1 ILE 74 HD13 0.01 0.00 -0.10 -0.04 0.88 0.74 2qjbB1 PRO 75 HA 0.01 0.07 0.40 -0.51 4.44 4.42 2qjbB1 PRO 75 HB2 0.02 0.19 0.02 -0.04 2.28 2.47 2qjbB1 PRO 75 HB3 0.02 -0.02 0.11 -0.04 2.02 2.08 2qjbB1 PRO 75 HG2 0.03 -0.01 0.02 -0.04 2.03 2.03 2qjbB1 PRO 75 HG3 0.02 -0.01 0.07 -0.04 2.03 2.07 2qjbB1 PRO 75 HD2 0.02 -0.01 0.22 -0.04 3.68 3.87 2qjbB1 PRO 75 HD3 0.02 0.22 0.24 -0.04 3.65 4.08 2qjbB1 LYS 76 H 0.01 0.05 0.15 -0.55 8.42 8.08 2qjbB1 LYS 76 HA 0.01 0.10 0.68 -0.75 4.32 4.35 2qjbB1 LYS 76 HB2 0.01 0.00 0.07 -0.04 1.87 1.92 2qjbB1 LYS 76 HB3 0.01 0.06 0.20 -0.04 1.79 2.02 2qjbB1 LYS 76 HG2 0.01 0.06 0.03 -0.04 1.46 1.52 2qjbB1 LYS 76 HG3 0.01 -0.04 0.08 -0.04 1.46 1.47 2qjbB1 LYS 76 HD2 0.02 -0.05 -0.01 -0.04 1.69 1.61 2qjbB1 LYS 76 HD3 0.02 0.03 0.03 -0.04 1.68 1.72 2qjbB1 LYS 76 HE2 0.02 -0.04 -0.02 -0.04 2.99 2.91 2qjbB1 LYS 76 HE3 0.01 0.06 -0.02 -0.04 2.99 2.99 2qjbB1 ALA 77 H 0.02 0.10 0.11 -0.55 8.40 8.08 2qjbB1 ALA 77 HA 0.04 0.09 0.46 -0.75 4.34 4.17 2qjbB1 ALA 77 HB3 0.02 -0.02 0.06 -0.04 1.41 1.43 2qjbB1 CYS 78 H 0.03 0.62 0.19 -0.55 8.50 8.80 2qjbB1 CYS 78 HA 0.02 0.21 1.01 -0.75 4.58 5.07 2qjbB1 CYS 78 HB2 0.03 0.03 -0.00 -0.04 2.97 2.99 2qjbB1 CYS 78 HB3 0.04 -0.03 -0.01 -0.04 2.97 2.93 2qjbB1 CYS 79 H 0.01 0.17 0.11 -0.55 8.50 8.23 2qjbB1 CYS 79 HA 0.03 0.20 0.45 -0.75 4.58 4.51 2qjbB1 CYS 79 HB2 -0.01 0.14 -0.09 -0.04 2.97 2.97 2qjbB1 CYS 79 HB3 -0.00 -0.08 0.07 -0.04 2.97 2.92 2qjbB1 VAL 80 H 0.04 0.69 0.37 -0.55 8.24 8.80 2qjbB1 VAL 80 HA 0.09 0.16 0.82 -0.75 4.13 4.44 2qjbB1 VAL 80 HB 0.06 0.06 0.03 -0.04 2.12 2.23 2qjbB1 VAL 80 HG13 0.06 -0.03 -0.30 -0.04 0.97 0.65 2qjbB1 VAL 80 HG23 0.04 0.04 -0.14 -0.04 0.95 0.86 2qjbB1 PRO 81 HA 0.05 0.11 0.59 -0.51 4.44 4.68 2qjbB1 PRO 81 HB2 0.06 -0.01 -0.01 -0.04 2.28 2.29 2qjbB1 PRO 81 HB3 0.07 0.01 0.03 -0.04 2.02 2.10 2qjbB1 PRO 81 HG2 0.10 0.07 0.05 -0.04 2.03 2.21 2qjbB1 PRO 81 HG3 0.11 0.00 0.04 -0.04 2.03 2.15 2qjbB1 PRO 81 HD2 0.07 0.10 0.17 -0.04 3.68 3.98 2qjbB1 PRO 81 HD3 0.09 0.13 0.24 -0.04 3.65 4.07 2qjbB1 THR 82 H 0.03 0.46 0.25 -0.55 8.28 8.47 2qjbB1 THR 82 HA 0.03 0.19 0.84 -0.75 4.39 4.69 2qjbB1 THR 82 HB 0.02 -0.03 0.00 -0.04 4.32 4.27 2qjbB1 THR 82 HG23 0.02 0.04 -0.23 -0.04 1.22 1.00 2qjbB1 GLU 83 H 0.02 0.38 0.15 -0.55 8.60 8.61 2qjbB1 GLU 83 HA 0.02 0.15 0.48 -0.75 4.29 4.18 2qjbB1 GLU 83 HB2 0.01 0.08 -0.12 -0.04 2.09 2.02 2qjbB1 GLU 83 HB3 -0.00 -0.11 -0.01 -0.04 1.99 1.83 2qjbB1 GLU 83 HG2 0.01 0.07 -0.07 -0.04 2.34 2.31 2qjbB1 GLU 83 HG3 0.01 0.04 0.07 -0.04 2.34 2.42 2qjbB1 LEU 84 H 0.03 0.23 0.14 -0.55 8.37 8.23 2qjbB1 LEU 84 HA 0.05 0.33 1.06 -0.75 4.35 5.04 2qjbB1 LEU 84 HB2 0.05 -0.03 0.01 -0.04 1.64 1.63 2qjbB1 LEU 84 HB3 0.08 -0.11 -0.02 -0.04 1.64 1.55 2qjbB1 LEU 84 HG 0.10 0.08 -0.36 -0.04 1.64 1.42 2qjbB1 LEU 84 HD13 0.06 0.03 -0.33 -0.04 0.93 0.66 2qjbB1 LEU 84 HD23 0.08 0.02 -0.10 -0.04 0.89 0.84 2qjbB1 SER 85 H 0.09 0.57 0.35 -0.55 8.46 8.92 2qjbB1 SER 85 HA 0.05 0.17 0.87 -0.75 4.49 4.83 2qjbB1 SER 85 HB2 0.05 -0.06 0.17 -0.04 3.95 4.07 2qjbB1 SER 85 HB3 0.04 0.03 -0.12 -0.04 3.93 3.85 2qjbB1 ALA 86 H 0.06 0.14 0.19 -0.55 8.40 8.24 2qjbB1 ALA 86 HA 0.09 0.21 0.61 -0.75 4.34 4.49 2qjbB1 ALA 86 HB3 0.06 -0.01 0.01 -0.04 1.41 1.43 2qjbB1 ILE 87 H 0.09 0.68 0.38 -0.55 8.25 8.85 2qjbB1 ILE 87 HA 0.06 0.09 0.41 -0.75 4.18 3.99 2qjbB1 ILE 87 HB 0.01 0.02 0.17 -0.04 1.89 2.05 2qjbB1 ILE 87 HG12 -0.14 -0.01 -0.05 -0.04 1.49 1.25 2qjbB1 ILE 87 HG13 -0.06 -0.03 -0.23 -0.04 1.21 0.85 2qjbB1 ILE 87 HG23 0.08 -0.01 -0.11 -0.04 0.93 0.85 2qjbB1 ILE 87 HD13 -0.52 0.01 -0.10 -0.04 0.88 0.23 2qjbB1 SER 88 H 0.06 0.18 0.20 -0.55 8.46 8.36 2qjbB1 SER 88 HA 0.15 0.21 1.11 -0.75 4.49 5.20 2qjbB1 SER 88 HB2 0.05 -0.00 0.06 -0.04 3.95 4.02 2qjbB1 SER 88 HB3 0.06 0.03 -0.03 -0.04 3.93 3.95 2qjbB1 MET 89 H 0.23 0.65 0.43 -0.55 8.47 9.23 2qjbB1 MET 89 HA 0.04 0.29 1.01 -0.75 4.52 5.11 2qjbB1 MET 89 HB2 0.05 -0.07 0.01 -0.04 2.15 2.11 2qjbB1 MET 89 HB3 -0.11 0.07 0.10 -0.04 2.03 2.05 2qjbB1 MET 89 HG2 -0.04 0.13 -0.05 -0.04 2.63 2.63 2qjbB1 MET 89 HG3 -0.09 -0.10 -0.45 -0.04 2.56 1.87 2qjbB1 MET 89 HE3 -1.15 -0.01 -0.10 -0.04 2.10 0.80 2qjbB1 LEU 90 H 0.00 0.90 0.43 -0.55 8.37 9.16 2qjbB1 LEU 90 HA -0.03 0.31 1.06 -0.75 4.35 4.93 2qjbB1 LEU 90 HB2 -0.00 0.02 0.17 -0.04 1.64 1.79 2qjbB1 LEU 90 HB3 -0.02 -0.05 -0.04 -0.04 1.64 1.49 2qjbB1 LEU 90 HG -0.04 0.02 -0.14 -0.04 1.64 1.44 2qjbB1 LEU 90 HD13 -0.01 0.02 -0.10 -0.04 0.93 0.80 2qjbB1 LEU 90 HD23 -0.00 -0.00 -0.08 -0.04 0.89 0.76 2qjbB1 TYR 91 H -0.24 0.61 0.31 -0.55 8.29 8.42 2qjbB1 TYR 91 HA -0.10 0.02 1.05 -0.75 4.56 4.77 2qjbB1 TYR 91 HB2 0.04 0.37 0.15 -0.04 3.06 3.58 2qjbB1 TYR 91 HB3 -0.21 -0.08 -0.16 -0.04 2.98 2.49 2qjbB1 TYR 91 HD2 0.24 0.05 -0.44 -0.04 7.15 6.96 2qjbB1 TYR 91 HE2 0.12 -0.08 -0.11 -0.04 6.85 6.74 2qjbB1 LEU 92 H 0.21 0.45 0.12 -0.55 8.37 8.60 2qjbB1 LEU 92 HA 0.08 0.40 0.79 -0.75 4.35 4.86 2qjbB1 LEU 92 HB2 0.16 0.04 0.17 -0.04 1.64 1.97 2qjbB1 LEU 92 HB3 0.12 -0.01 -0.01 -0.04 1.64 1.69 2qjbB1 LEU 92 HG 0.05 -0.09 -0.16 -0.04 1.64 1.40 2qjbB1 LEU 92 HD13 0.06 0.02 -0.06 -0.04 0.93 0.91 2qjbB1 LEU 92 HD23 0.03 -0.00 -0.24 -0.04 0.89 0.64 2qjbB1 ASP 93 H 0.11 0.58 0.24 -0.55 8.40 8.78 2qjbB1 ASP 93 HA 0.31 0.15 0.48 -0.75 4.63 4.81 2qjbB1 ASP 93 HB2 0.68 0.03 0.02 -0.04 2.71 3.40 2qjbB1 ASP 93 HB3 0.13 0.07 0.05 -0.04 2.70 2.92 2qjbB1 GLU 94 H 0.07 0.12 0.12 -0.55 8.60 8.35 2qjbB1 GLU 94 HA 0.02 0.09 0.31 -0.75 4.29 3.95 2qjbB1 GLU 94 HB2 -0.00 0.05 0.05 -0.04 2.09 2.15 2qjbB1 GLU 94 HB3 -0.01 0.03 0.15 -0.04 1.99 2.12 2qjbB1 GLU 94 HG2 0.00 0.05 0.06 -0.04 2.34 2.41 2qjbB1 GLU 94 HG3 0.03 -0.11 0.05 -0.04 2.34 2.27 2qjbB1 ASN 95 H 0.03 0.03 -0.09 -0.55 8.53 7.96 2qjbB1 ASN 95 HA 0.02 0.14 0.62 -0.75 4.76 4.79 2qjbB1 ASN 95 HB2 0.01 -0.05 0.12 -0.04 2.88 2.92 2qjbB1 ASN 95 HB3 0.01 0.04 0.18 -0.04 2.79 2.98 2qjbB1 ASN 95 HD21 0.00 0.00 0.01 -0.04 7.03 7.00 2qjbB1 ASN 95 HD22 0.01 -0.00 0.03 -0.04 7.74 7.73 2qjbB1 GLU 96 H 0.04 0.55 -0.34 -0.55 8.60 8.31 2qjbB1 GLU 96 HA 0.06 0.09 0.17 -0.75 4.29 3.86 2qjbB1 GLU 96 HB2 0.03 -0.03 -0.12 -0.04 2.09 1.92 2qjbB1 GLU 96 HB3 0.03 -0.04 0.17 -0.04 1.99 2.11 2qjbB1 GLU 96 HG2 0.05 0.01 0.03 -0.04 2.34 2.39 2qjbB1 GLU 96 HG3 0.05 0.11 0.07 -0.04 2.34 2.52 2qjbB1 LYS 97 H 0.04 0.08 -0.43 -0.55 8.42 7.56 2qjbB1 LYS 97 HA -0.00 0.16 0.75 -0.75 4.32 4.47 2qjbB1 LYS 97 HB2 -0.01 -0.10 -0.09 -0.04 1.87 1.63 2qjbB1 LYS 97 HB3 -0.02 0.02 0.02 -0.04 1.79 1.77 2qjbB1 LYS 97 HG2 0.01 0.36 -0.17 -0.04 1.46 1.62 2qjbB1 LYS 97 HG3 0.02 -0.16 -0.17 -0.04 1.46 1.11 2qjbB1 LYS 97 HD2 -0.00 -0.04 -0.04 -0.04 1.69 1.57 2qjbB1 LYS 97 HD3 -0.00 0.03 -0.02 -0.04 1.68 1.65 2qjbB1 LYS 97 HE2 0.01 -0.08 -0.02 -0.04 2.99 2.86 2qjbB1 LYS 97 HE3 0.00 -0.00 -0.01 -0.04 2.99 2.94 2qjbB1 VAL 98 H -0.03 0.17 0.12 -0.55 8.24 7.95 2qjbB1 VAL 98 HA -0.08 0.31 0.87 -0.75 4.13 4.48 2qjbB1 VAL 98 HB -0.03 -0.03 0.17 -0.04 2.12 2.19 2qjbB1 VAL 98 HG13 -0.05 -0.02 -0.15 -0.04 0.97 0.71 2qjbB1 VAL 98 HG23 -0.01 0.01 -0.13 -0.04 0.95 0.78 2qjbB1 VAL 99 H -0.35 0.63 0.25 -0.55 8.24 8.22 2qjbB1 VAL 99 HA -0.15 0.15 0.96 -0.75 4.13 4.34 2qjbB1 VAL 99 HB -0.68 0.01 0.04 -0.04 2.12 1.45 2qjbB1 VAL 99 HG13 -0.13 0.01 -0.12 -0.04 0.97 0.69 2qjbB1 VAL 99 HG23 -0.12 -0.02 -0.18 -0.04 0.95 0.60 2qjbB1 LEU 100 H -0.09 0.16 0.21 -0.55 8.37 8.09 2qjbB1 LEU 100 HA -0.04 0.29 0.94 -0.75 4.35 4.79 2qjbB1 LEU 100 HB2 -0.03 0.01 0.07 -0.04 1.64 1.65 2qjbB1 LEU 100 HB3 -0.03 -0.04 0.18 -0.04 1.64 1.71 2qjbB1 LEU 100 HG 0.01 0.01 -0.31 -0.04 1.64 1.31 2qjbB1 LEU 100 HD13 0.01 0.01 -0.09 -0.04 0.93 0.82 2qjbB1 LEU 100 HD23 -0.00 -0.01 -0.05 -0.04 0.89 0.78 2qjbB1 LYS 101 H 0.09 0.64 0.35 -0.55 8.42 8.95 2qjbB1 LYS 101 HA -0.02 0.09 0.79 -0.75 4.32 4.42 2qjbB1 LYS 101 HB2 0.06 0.02 -0.34 -0.04 1.87 1.58 2qjbB1 LYS 101 HB3 0.23 0.01 -0.04 -0.04 1.79 1.95 2qjbB1 LYS 101 HG2 -0.17 -0.06 0.07 -0.04 1.46 1.26 2qjbB1 LYS 101 HG3 -0.04 -0.01 -0.01 -0.04 1.46 1.35 2qjbB1 LYS 101 HD2 -0.53 -0.02 -0.16 -0.04 1.69 0.94 2qjbB1 LYS 101 HD3 -1.06 0.09 -0.32 -0.04 1.68 0.34 2qjbB1 LYS 101 HE2 -0.33 0.02 -0.04 -0.04 2.99 2.59 2qjbB1 LYS 101 HE3 -0.09 -0.02 -0.05 -0.04 2.99 2.80 2qjbB1 ASN 102 H -0.07 0.17 0.15 -0.55 8.53 8.23 2qjbB1 ASN 102 HA 0.07 0.13 0.76 -0.75 4.76 4.96 2qjbB1 ASN 102 HB2 0.01 -0.01 0.02 -0.04 2.88 2.86 2qjbB1 ASN 102 HB3 -0.03 -0.01 0.15 -0.04 2.79 2.86 2qjbB1 ASN 102 HD21 0.02 -0.03 -0.15 -0.04 7.03 6.83 2qjbB1 ASN 102 HD22 -0.01 -0.01 -0.10 -0.04 7.74 7.58 2qjbB1 TYR 103 H 0.25 0.86 0.46 -0.55 8.29 9.31 2qjbB1 TYR 103 HA 0.02 0.10 0.97 -0.75 4.56 4.89 2qjbB1 TYR 103 HB2 -0.02 0.01 0.15 -0.04 3.06 3.16 2qjbB1 TYR 103 HB3 0.00 0.10 -0.00 -0.04 2.98 3.04 2qjbB1 TYR 103 HD2 0.00 0.06 -0.03 -0.04 7.15 7.14 2qjbB1 TYR 103 HE2 0.05 -0.00 -0.07 -0.04 6.85 6.79 2qjbB1 GLN 104 H 0.05 0.14 0.11 -0.55 8.47 8.22 2qjbB1 GLN 104 HA 0.07 0.02 0.45 -0.75 4.36 4.14 2qjbB1 GLN 104 HB2 0.04 0.04 0.02 -0.04 2.15 2.21 2qjbB1 GLN 104 HB3 0.04 -0.03 0.05 -0.04 2.02 2.04 2qjbB1 GLN 104 HG2 0.00 0.04 -0.02 -0.04 2.40 2.38 2qjbB1 GLN 104 HG3 0.01 0.03 -0.00 -0.04 2.39 2.39 2qjbB1 GLN 104 HE21 0.03 0.00 -0.01 -0.04 6.97 6.95 2qjbB1 GLN 104 HE22 0.03 0.01 0.00 -0.04 7.69 7.69 2qjbB1 ASP 105 H 0.07 0.06 -0.07 -0.55 8.40 7.92 2qjbB1 ASP 105 HA 0.08 -0.06 0.20 -0.75 4.63 4.10 2qjbB1 ASP 105 HB2 0.08 0.11 -0.18 -0.04 2.71 2.68 2qjbB1 ASP 105 HB3 0.08 0.04 0.09 -0.04 2.70 2.86 2qjbB1 MET 106 H 0.12 0.49 -0.02 -0.55 8.47 8.52 2qjbB1 MET 106 HA 0.18 0.21 0.87 -0.75 4.52 5.02 2qjbB1 MET 106 HB2 0.09 -0.01 -0.01 -0.04 2.15 2.18 2qjbB1 MET 106 HB3 0.04 -0.06 -0.04 -0.04 2.03 1.93 2qjbB1 MET 106 HG2 0.13 0.28 -0.43 -0.04 2.63 2.57 2qjbB1 MET 106 HG3 0.05 -0.07 -0.08 -0.04 2.56 2.42 2qjbB1 MET 106 HE3 -0.22 -0.02 -0.07 -0.04 2.10 1.75 2qjbB1 VAL 107 H 0.17 0.21 0.19 -0.55 8.24 8.26 2qjbB1 VAL 107 HA 0.31 0.32 0.98 -0.75 4.13 4.98 2qjbB1 VAL 107 HB 0.17 -0.17 0.02 -0.04 2.12 2.10 2qjbB1 VAL 107 HG13 0.24 0.02 -0.30 -0.04 0.97 0.88 2qjbB1 VAL 107 HG23 0.36 0.03 -0.15 -0.04 0.95 1.15 2qjbB1 VAL 108 H 0.21 0.58 0.17 -0.55 8.24 8.66 2qjbB1 VAL 108 HA 0.06 0.08 0.75 -0.75 4.13 4.26 2qjbB1 VAL 108 HB 0.13 0.02 0.05 -0.04 2.12 2.27 2qjbB1 VAL 108 HG13 0.01 -0.01 -0.32 -0.04 0.97 0.61 2qjbB1 VAL 108 HG23 0.14 0.02 -0.06 -0.04 0.95 1.01 2qjbB1 GLU 109 H -0.01 0.65 0.40 -0.55 8.60 9.09 2qjbB1 GLU 109 HA -0.18 0.14 0.80 -0.75 4.29 4.29 2qjbB1 GLU 109 HB2 -0.02 -0.00 -0.15 -0.04 2.09 1.88 2qjbB1 GLU 109 HB3 -0.05 -0.03 -0.02 -0.04 1.99 1.85 2qjbB1 GLU 109 HG2 0.01 0.02 -0.25 -0.04 2.34 2.08 2qjbB1 GLU 109 HG3 0.00 -0.02 -0.19 -0.04 2.34 2.08 2qjbB1 GLY 110 H -0.02 0.39 0.25 -0.55 8.43 8.50 2qjbB1 GLY 110 HA2 -0.05 0.14 0.59 -0.51 4.01 4.18 2qjbB1 GLY 110 HA3 -0.02 0.05 0.29 -0.51 4.01 3.82 2qjbB1 CYS 111 H -0.01 0.21 0.09 -0.55 8.50 8.24 2qjbB1 CYS 111 HA 0.03 0.13 0.94 -0.75 4.58 4.93 2qjbB1 CYS 111 HB2 0.02 -0.03 -0.20 -0.04 2.97 2.71 2qjbB1 CYS 111 HB3 0.04 0.06 -0.22 -0.04 2.97 2.81 2qjbB1 GLY 112 H 0.03 0.66 0.27 -0.55 8.43 8.84 2qjbB1 GLY 112 HA2 0.01 0.03 0.48 -0.51 4.01 4.02 2qjbB1 GLY 112 HA3 0.01 0.14 0.17 -0.51 4.01 3.81 2qjbB1 CYS 113 H -0.01 0.42 0.14 -0.55 8.50 8.51 2qjbB1 CYS 113 HA 0.01 0.28 0.66 -0.75 4.58 4.78 2qjbB1 CYS 113 HB2 -0.02 -0.03 0.06 -0.04 2.97 2.95 2qjbB1 CYS 113 HB3 0.00 -0.04 -0.10 -0.04 2.97 2.79 2qjbB1 ARG 114 H 0.03 0.39 0.11 -0.55 8.46 8.43 2qjbB1 ARG 114 HA 0.04 0.06 0.75 -0.75 4.34 4.44 2qjbB1 ARG 114 HB2 0.03 0.13 -0.04 -0.04 1.90 1.99 2qjbB1 ARG 114 HB3 0.04 -0.03 0.01 -0.04 1.80 1.77 2qjbB1 ARG 114 HG2 0.02 0.01 -0.94 -0.04 1.67 0.72 2qjbB1 ARG 114 HG3 0.03 0.05 -0.24 -0.04 1.67 1.46 2qjbB1 ARG 114 HD2 0.03 -0.08 -0.00 -0.04 3.22 3.12 2qjbB1 ARG 114 HD3 0.03 -0.15 0.17 -0.04 3.22 3.23