============================================================================= 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. TYR 10 0.840 20.366 -2.808 -10.279 -99.200 -91.000 HIS 13 0.900 30.840 -1.496 -14.745 -99.200 -91.000 PHE 22 1.000 26.372 3.786 -17.894 -99.200 -91.000 TYR 26 0.840 14.624 -5.588 -13.305 -99.200 -91.000 PHE 30 1.000 6.045 -2.549 -14.154 -99.200 -91.000 HIS 31 0.900 -0.690 -6.681 -16.395 -99.200 -91.000 HIS 51 0.900 11.853 3.945 -21.133 -99.200 -91.000 PHE 56 1.000 4.848 -10.094 -22.102 -99.200 -91.000 TRP 60 1.040 0.581 -14.094 -18.713 -99.200 -91.000 TRP6 60 1.020 0.998 -14.143 -21.050 -99.200 -91.000 PHE 62 1.000 3.294 -5.301 -18.966 -99.200 -91.000 TYR 63 0.840 11.666 -7.872 -18.111 -99.200 -91.000 TYR 66 0.840 12.247 4.034 -16.301 -99.200 -91.000 TYR 67 0.840 19.876 2.722 -19.716 -99.200 -91.000 PHE 70 1.000 26.054 6.109 -9.847 -99.200 -91.000 TYR 78 0.840 23.911 9.753 -7.170 -99.200 -91.000 HIS 84 0.900 1.800 -0.260 -11.247 -99.200 -91.000 TRP 95 1.040 23.250 2.845 -5.215 -99.200 -91.000 TRP6 95 1.020 25.299 3.996 -4.996 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3kpqB1 ILE 1 HA 0.02 -0.08 0.23 -0.75 4.18 3.60 3kpqB1 ILE 1 HB 0.01 0.03 -0.05 -0.04 1.89 1.84 3kpqB1 ILE 1 HG12 -0.02 -0.02 -0.01 -0.04 1.49 1.40 3kpqB1 ILE 1 HG13 -0.03 -0.02 0.05 -0.04 1.21 1.17 3kpqB1 ILE 1 HG23 0.00 -0.01 0.03 -0.04 0.93 0.92 3kpqB1 ILE 1 HD13 -0.05 -0.00 -0.14 -0.04 0.88 0.64 3kpqB1 GLN 2 H 0.05 0.20 0.18 -0.55 8.47 8.36 3kpqB1 GLN 2 HA 0.14 0.18 0.80 -0.75 4.36 4.72 3kpqB1 GLN 2 HB2 0.09 -0.07 -0.01 -0.04 2.15 2.12 3kpqB1 GLN 2 HB3 0.18 0.05 0.14 -0.04 2.02 2.35 3kpqB1 GLN 2 HG2 0.11 0.03 -0.01 -0.04 2.40 2.49 3kpqB1 GLN 2 HG3 0.06 0.02 -0.53 -0.04 2.39 1.90 3kpqB1 GLN 2 HE21 -0.01 -0.04 -0.03 -0.04 6.97 6.86 3kpqB1 GLN 2 HE22 0.03 0.01 -0.00 -0.04 7.69 7.68 3kpqB1 ARG 3 H 0.27 0.87 0.42 -0.55 8.46 9.47 3kpqB1 ARG 3 HA 0.11 0.12 1.04 -0.75 4.34 4.86 3kpqB1 ARG 3 HB2 0.20 -0.15 0.11 -0.04 1.90 2.02 3kpqB1 ARG 3 HB3 0.11 0.30 0.10 -0.04 1.80 2.28 3kpqB1 ARG 3 HG2 0.07 0.08 -0.17 -0.04 1.67 1.61 3kpqB1 ARG 3 HG3 0.09 0.00 -0.24 -0.04 1.67 1.47 3kpqB1 ARG 3 HD2 0.07 0.12 -0.01 -0.04 3.22 3.36 3kpqB1 ARG 3 HD3 0.05 -0.04 -0.04 -0.04 3.22 3.15 3kpqB1 THR 4 H 0.08 0.13 0.15 -0.55 8.28 8.10 3kpqB1 THR 4 HA 0.04 0.05 0.44 -0.75 4.39 4.17 3kpqB1 THR 4 HB 0.07 -0.02 0.07 -0.04 4.32 4.39 3kpqB1 THR 4 HG23 0.04 0.02 -0.11 -0.04 1.22 1.13 3kpqB1 PRO 5 HA 0.12 0.20 0.42 -0.51 4.44 4.66 3kpqB1 PRO 5 HB2 -0.13 0.05 -0.14 -0.04 2.28 2.01 3kpqB1 PRO 5 HB3 -0.41 -0.00 0.00 -0.04 2.02 1.57 3kpqB1 PRO 5 HG2 -0.12 0.00 -0.04 -0.04 2.03 1.84 3kpqB1 PRO 5 HG3 -0.34 0.02 -0.08 -0.04 2.03 1.59 3kpqB1 PRO 5 HD2 -0.09 0.02 0.11 -0.04 3.68 3.68 3kpqB1 PRO 5 HD3 -0.80 0.15 0.13 -0.04 3.65 3.09 3kpqB1 LYS 6 H 0.08 0.68 0.36 -0.55 8.42 8.98 3kpqB1 LYS 6 HA 0.03 0.11 0.77 -0.75 4.32 4.47 3kpqB1 LYS 6 HB2 0.04 -0.07 0.04 -0.04 1.87 1.83 3kpqB1 LYS 6 HB3 0.04 -0.02 0.02 -0.04 1.79 1.79 3kpqB1 LYS 6 HG2 0.04 -0.01 0.04 -0.04 1.46 1.48 3kpqB1 LYS 6 HG3 0.04 0.13 -0.00 -0.04 1.46 1.59 3kpqB1 LYS 6 HD2 0.04 -0.03 -0.04 -0.04 1.69 1.61 3kpqB1 LYS 6 HD3 0.03 0.00 -0.02 -0.04 1.68 1.66 3kpqB1 LYS 6 HE2 0.05 0.07 -0.05 -0.04 2.99 3.02 3kpqB1 LYS 6 HE3 0.04 -0.02 -0.32 -0.04 2.99 2.65 3kpqB1 ILE 7 H 0.04 0.20 0.10 -0.55 8.25 8.05 3kpqB1 ILE 7 HA 0.05 0.31 1.01 -0.75 4.18 4.80 3kpqB1 ILE 7 HB 0.04 -0.03 0.02 -0.04 1.89 1.88 3kpqB1 ILE 7 HG12 -0.03 0.02 -0.27 -0.04 1.49 1.17 3kpqB1 ILE 7 HG13 -0.01 -0.00 -0.65 -0.04 1.21 0.51 3kpqB1 ILE 7 HG23 0.04 -0.01 -0.21 -0.04 0.93 0.71 3kpqB1 ILE 7 HD13 -0.01 -0.00 -0.13 -0.04 0.88 0.70 3kpqB1 GLN 8 H 0.19 0.63 0.27 -0.55 8.47 9.02 3kpqB1 GLN 8 HA 0.17 0.15 0.77 -0.75 4.36 4.70 3kpqB1 GLN 8 HB2 0.31 -0.04 0.06 -0.04 2.15 2.44 3kpqB1 GLN 8 HB3 0.17 0.03 -0.02 -0.04 2.02 2.15 3kpqB1 GLN 8 HG2 0.09 0.10 -0.01 -0.04 2.40 2.53 3kpqB1 GLN 8 HG3 0.13 -0.05 -0.34 -0.04 2.39 2.10 3kpqB1 GLN 8 HE21 0.01 -0.01 -0.07 -0.04 6.97 6.86 3kpqB1 GLN 8 HE22 0.15 -0.01 -0.13 -0.04 7.69 7.66 3kpqB1 VAL 9 H 0.26 0.23 0.12 -0.55 8.24 8.31 3kpqB1 VAL 9 HA 0.16 0.36 1.04 -0.75 4.13 4.93 3kpqB1 VAL 9 HB 0.30 0.00 -0.04 -0.04 2.12 2.34 3kpqB1 VAL 9 HG13 0.10 -0.01 -0.15 -0.04 0.97 0.86 3kpqB1 VAL 9 HG23 0.13 0.05 -0.14 -0.04 0.95 0.94 3kpqB1 TYR 10 H -0.17 0.60 0.34 -0.55 8.29 8.51 3kpqB1 TYR 10 HA 0.55 0.11 0.65 -0.75 4.56 5.11 3kpqB1 TYR 10 HB2 0.18 0.06 0.07 -0.04 3.06 3.33 3kpqB1 TYR 10 HB3 0.19 0.11 -0.26 -0.04 2.98 2.97 3kpqB1 TYR 10 HD2 0.09 0.04 -0.50 -0.04 7.15 6.74 3kpqB1 TYR 10 HE2 0.07 -0.01 -0.16 -0.04 6.85 6.70 3kpqB1 SER 11 H 0.43 0.23 0.17 -0.55 8.46 8.75 3kpqB1 SER 11 HA -0.13 0.33 1.14 -0.75 4.49 5.08 3kpqB1 SER 11 HB2 0.24 -0.06 0.13 -0.04 3.95 4.21 3kpqB1 SER 11 HB3 0.11 -0.09 0.02 -0.04 3.93 3.93 3kpqB1 ARG 12 H 0.08 0.34 0.32 -0.55 8.46 8.65 3kpqB1 ARG 12 HA -0.02 0.07 0.41 -0.75 4.34 4.05 3kpqB1 ARG 12 HB2 -0.07 -0.01 0.08 -0.04 1.90 1.87 3kpqB1 ARG 12 HB3 -0.01 -0.15 0.19 -0.04 1.80 1.79 3kpqB1 ARG 12 HG2 -0.83 0.04 -0.26 -0.04 1.67 0.58 3kpqB1 ARG 12 HG3 -0.26 0.01 0.01 -0.04 1.67 1.39 3kpqB1 ARG 12 HD2 -0.12 -0.02 -0.05 -0.04 3.22 3.00 3kpqB1 ARG 12 HD3 -0.27 0.01 -0.05 -0.04 3.22 2.87 3kpqB1 HIS 13 H 0.15 -0.01 0.02 -0.55 8.41 8.02 3kpqB1 HIS 13 HA 0.08 0.21 0.82 -0.75 4.63 4.99 3kpqB1 HIS 13 HB2 0.08 0.02 -0.00 -0.04 3.26 3.31 3kpqB1 HIS 13 HB3 0.06 0.07 0.11 -0.04 3.20 3.40 3kpqB1 HIS 13 HD2 0.15 -0.10 0.05 -0.04 6.97 7.03 3kpqB1 HIS 13 HE1 0.03 -0.01 -0.04 -0.04 7.75 7.69 3kpqB1 PRO 14 HA 0.18 0.06 0.53 -0.51 4.44 4.70 3kpqB1 PRO 14 HB2 0.09 0.02 -0.01 -0.04 2.28 2.35 3kpqB1 PRO 14 HB3 0.10 0.04 0.09 -0.04 2.02 2.21 3kpqB1 PRO 14 HG2 0.08 0.02 0.07 -0.04 2.03 2.16 3kpqB1 PRO 14 HG3 0.10 0.06 0.06 -0.04 2.03 2.21 3kpqB1 PRO 14 HD2 0.15 0.08 0.17 -0.04 3.68 4.03 3kpqB1 PRO 14 HD3 0.16 0.13 0.20 -0.04 3.65 4.10 3kpqB1 ALA 15 H 0.24 0.11 0.19 -0.55 8.40 8.39 3kpqB1 ALA 15 HA 0.17 0.08 0.37 -0.75 4.34 4.21 3kpqB1 ALA 15 HB3 0.50 -0.01 0.06 -0.04 1.41 1.91 3kpqB1 GLU 16 H 0.04 0.31 0.14 -0.55 8.60 8.55 3kpqB1 GLU 16 HA 0.05 0.06 0.67 -0.75 4.29 4.32 3kpqB1 GLU 16 HB2 0.03 0.08 -0.17 -0.04 2.09 1.99 3kpqB1 GLU 16 HB3 0.00 -0.00 0.06 -0.04 1.99 2.00 3kpqB1 GLU 16 HG2 0.01 0.08 -0.10 -0.04 2.34 2.29 3kpqB1 GLU 16 HG3 0.02 -0.02 0.02 -0.04 2.34 2.31 3kpqB1 ASN 17 H 0.03 0.10 0.05 -0.55 8.53 8.17 3kpqB1 ASN 17 HA 0.01 0.40 0.42 -0.75 4.76 4.84 3kpqB1 ASN 17 HB2 0.02 -0.00 0.11 -0.04 2.88 2.96 3kpqB1 ASN 17 HB3 0.02 -0.06 0.04 -0.04 2.79 2.75 3kpqB1 ASN 17 HD21 0.05 0.05 -0.10 -0.04 7.03 6.99 3kpqB1 ASN 17 HD22 0.03 0.00 -0.02 -0.04 7.74 7.72 3kpqB1 GLY 18 H -0.04 0.56 0.24 -0.55 8.43 8.64 3kpqB1 GLY 18 HA2 -0.04 -0.05 0.30 -0.51 4.01 3.71 3kpqB1 GLY 18 HA3 -0.02 0.06 0.48 -0.51 4.01 4.02 3kpqB1 LYS 19 H -0.07 0.47 -0.27 -0.55 8.42 7.99 3kpqB1 LYS 19 HA -0.07 0.08 0.93 -0.75 4.32 4.52 3kpqB1 LYS 19 HB2 -0.04 -0.02 -0.10 -0.04 1.87 1.68 3kpqB1 LYS 19 HB3 -0.06 0.03 0.05 -0.04 1.79 1.78 3kpqB1 LYS 19 HG2 -0.05 -0.02 -0.01 -0.04 1.46 1.34 3kpqB1 LYS 19 HG3 -0.07 0.06 0.04 -0.04 1.46 1.45 3kpqB1 LYS 19 HD2 -0.03 -0.01 -0.04 -0.04 1.69 1.57 3kpqB1 LYS 19 HD3 -0.04 -0.03 0.01 -0.04 1.68 1.58 3kpqB1 LYS 19 HE2 -0.04 -0.04 0.09 -0.04 2.99 2.95 3kpqB1 LYS 19 HE3 -0.05 0.09 0.22 -0.04 2.99 3.21 3kpqB1 SER 20 H -0.09 0.09 0.16 -0.55 8.46 8.07 3kpqB1 SER 20 HA -0.21 0.09 0.52 -0.75 4.49 4.13 3kpqB1 SER 20 HB2 -0.09 -0.02 0.11 -0.04 3.95 3.91 3kpqB1 SER 20 HB3 -0.09 -0.01 0.06 -0.04 3.93 3.85 3kpqB1 ASN 21 H -0.27 0.61 0.48 -0.55 8.53 8.80 3kpqB1 ASN 21 HA 0.15 0.08 0.73 -0.75 4.76 4.96 3kpqB1 ASN 21 HB2 -0.22 0.17 -0.23 -0.04 2.88 2.56 3kpqB1 ASN 21 HB3 -0.36 -0.02 -0.04 -0.04 2.79 2.33 3kpqB1 ASN 21 HD21 0.21 0.29 -0.38 -0.04 7.03 7.10 3kpqB1 ASN 21 HD22 0.04 -0.04 -0.13 -0.04 7.74 7.56 3kpqB1 PHE 22 H 0.36 0.07 0.25 -0.55 8.34 8.47 3kpqB1 PHE 22 HA 0.15 0.25 1.07 -0.75 4.62 5.34 3kpqB1 PHE 22 HB2 -0.01 -0.09 0.12 -0.04 3.15 3.13 3kpqB1 PHE 22 HB3 -0.01 0.07 -0.07 -0.04 3.06 3.01 3kpqB1 PHE 22 HD2 0.13 -0.03 -0.24 -0.04 7.28 7.09 3kpqB1 PHE 22 HE2 0.10 0.01 -0.09 -0.04 7.38 7.36 3kpqB1 PHE 22 HZ 0.06 0.01 -0.05 -0.04 7.32 7.30 3kpqB1 LEU 23 H -0.17 0.73 0.29 -0.55 8.37 8.68 3kpqB1 LEU 23 HA -0.83 0.18 0.91 -0.75 4.35 3.86 3kpqB1 LEU 23 HB2 -2.24 -0.05 -0.03 -0.04 1.64 -0.72 3kpqB1 LEU 23 HB3 -0.60 -0.00 0.11 -0.04 1.64 1.11 3kpqB1 LEU 23 HG -0.50 0.06 -0.27 -0.04 1.64 0.89 3kpqB1 LEU 23 HD13 -1.35 0.01 -0.10 -0.04 0.93 -0.54 3kpqB1 LEU 23 HD23 -0.43 -0.02 -0.09 -0.04 0.89 0.30 3kpqB1 ASN 24 H -0.50 0.87 0.42 -0.55 8.53 8.78 3kpqB1 ASN 24 HA -0.10 0.30 1.09 -0.75 4.76 5.30 3kpqB1 ASN 24 HB2 -1.29 0.04 -0.03 -0.04 2.88 1.57 3kpqB1 ASN 24 HB3 -0.54 -0.02 -0.13 -0.04 2.79 2.06 3kpqB1 ASN 24 HD21 -0.13 -0.04 -0.18 -0.04 7.03 6.64 3kpqB1 ASN 24 HD22 -0.36 0.05 -0.30 -0.04 7.74 7.09 3kpqB1 CYS 25 H 0.07 0.83 0.36 -0.55 8.50 9.21 3kpqB1 CYS 25 HA 0.09 0.32 0.89 -0.75 4.58 5.12 3kpqB1 CYS 25 HB2 0.01 -0.02 0.00 -0.04 2.97 2.92 3kpqB1 CYS 25 HB3 0.07 -0.07 0.12 -0.04 2.97 3.05 3kpqB1 TYR 26 H 0.41 0.72 0.25 -0.55 8.29 9.12 3kpqB1 TYR 26 HA 0.25 0.24 1.06 -0.75 4.56 5.35 3kpqB1 TYR 26 HB2 0.42 -0.03 -0.03 -0.04 3.06 3.38 3kpqB1 TYR 26 HB3 0.31 -0.05 0.12 -0.04 2.98 3.33 3kpqB1 TYR 26 HD2 0.15 0.00 -0.13 -0.04 7.15 7.14 3kpqB1 TYR 26 HE2 0.11 -0.04 -0.18 -0.04 6.85 6.70 3kpqB1 VAL 27 H 0.11 0.62 0.36 -0.55 8.24 8.77 3kpqB1 VAL 27 HA -0.02 0.44 1.11 -0.75 4.13 4.90 3kpqB1 VAL 27 HB -0.13 0.02 -0.00 -0.04 2.12 1.97 3kpqB1 VAL 27 HG13 -0.08 -0.00 -0.15 -0.04 0.97 0.69 3kpqB1 VAL 27 HG23 0.14 -0.02 0.03 -0.04 0.95 1.06 3kpqB1 SER 28 H 0.04 0.57 0.33 -0.55 8.46 8.85 3kpqB1 SER 28 HA 0.09 0.30 0.98 -0.75 4.49 5.12 3kpqB1 SER 28 HB2 -0.03 -0.06 0.08 -0.04 3.95 3.89 3kpqB1 SER 28 HB3 -0.66 0.02 -0.26 -0.04 3.93 2.99 3kpqB1 GLY 29 H 0.02 0.23 0.08 -0.55 8.43 8.22 3kpqB1 GLY 29 HA2 0.03 -0.06 0.26 -0.51 4.01 3.74 3kpqB1 GLY 29 HA3 0.06 0.06 0.33 -0.51 4.01 3.95 3kpqB1 PHE 30 H -0.18 0.23 -0.28 -0.55 8.34 7.56 3kpqB1 PHE 30 HA 0.02 0.28 0.52 -0.75 4.62 4.69 3kpqB1 PHE 30 HB2 -0.52 0.10 -0.02 -0.04 3.15 2.67 3kpqB1 PHE 30 HB3 -0.21 -0.07 -0.29 -0.04 3.06 2.45 3kpqB1 PHE 30 HD2 0.03 0.15 -0.29 -0.04 7.28 7.12 3kpqB1 PHE 30 HE2 -0.01 0.12 -0.26 -0.04 7.38 7.18 3kpqB1 PHE 30 HZ 0.05 -0.02 -0.23 -0.04 7.32 7.07 3kpqB1 HIS 31 H 0.37 0.57 0.31 -0.55 8.41 9.11 3kpqB1 HIS 31 HA 0.44 0.01 0.50 -0.75 4.63 4.83 3kpqB1 HIS 31 HB2 0.10 -0.00 -0.30 -0.04 3.26 3.02 3kpqB1 HIS 31 HB3 0.14 -0.02 0.05 -0.04 3.20 3.33 3kpqB1 HIS 31 HD2 -0.20 0.17 -0.11 -0.04 6.97 6.78 3kpqB1 HIS 31 HE1 0.09 -0.04 0.03 -0.04 7.75 7.79 3kpqB1 PRO 32 HA -0.07 0.12 0.35 -0.51 4.44 4.32 3kpqB1 PRO 32 HB2 0.02 -0.14 0.15 -0.04 2.28 2.27 3kpqB1 PRO 32 HB3 0.16 0.10 0.14 -0.04 2.02 2.39 3kpqB1 PRO 32 HG2 -0.03 -0.01 0.02 -0.04 2.03 1.97 3kpqB1 PRO 32 HG3 0.03 0.07 0.10 -0.04 2.03 2.20 3kpqB1 PRO 32 HD2 0.07 0.01 0.11 -0.04 3.68 3.83 3kpqB1 PRO 32 HD3 0.17 0.18 0.48 -0.04 3.65 4.44 3kpqB1 SER 33 H -0.21 0.10 0.14 -0.55 8.46 7.95 3kpqB1 SER 33 HA -0.26 0.16 0.10 -0.75 4.49 3.73 3kpqB1 SER 33 HB2 -0.62 0.02 0.01 -0.04 3.95 3.32 3kpqB1 SER 33 HB3 -2.18 0.04 0.05 -0.04 3.93 1.81 3kpqB1 ASP 34 H -0.05 -0.03 -0.07 -0.55 8.40 7.70 3kpqB1 ASP 34 HA -0.04 0.04 0.46 -0.75 4.63 4.33 3kpqB1 ASP 34 HB2 -0.08 -0.05 0.06 -0.04 2.71 2.60 3kpqB1 ASP 34 HB3 -0.06 0.03 -0.09 -0.04 2.70 2.53 3kpqB1 ILE 35 H -0.04 0.27 0.26 -0.55 8.25 8.20 3kpqB1 ILE 35 HA -0.05 0.15 0.62 -0.75 4.18 4.15 3kpqB1 ILE 35 HB -0.38 0.13 -0.23 -0.04 1.89 1.37 3kpqB1 ILE 35 HG12 -0.31 -0.05 -0.18 -0.04 1.49 0.91 3kpqB1 ILE 35 HG13 -0.21 0.22 0.11 -0.04 1.21 1.29 3kpqB1 ILE 35 HG23 -0.15 0.00 -0.10 -0.04 0.93 0.65 3kpqB1 ILE 35 HD13 -0.99 -0.02 -0.11 -0.04 0.88 -0.28 3kpqB1 GLU 36 H -0.11 0.69 0.30 -0.55 8.60 8.94 3kpqB1 GLU 36 HA -0.09 0.14 0.92 -0.75 4.29 4.50 3kpqB1 GLU 36 HB2 -0.06 0.01 -0.03 -0.04 2.09 1.98 3kpqB1 GLU 36 HB3 -0.07 -0.04 0.14 -0.04 1.99 1.97 3kpqB1 GLU 36 HG2 -0.08 -0.03 -0.25 -0.04 2.34 1.95 3kpqB1 GLU 36 HG3 -0.06 0.04 -0.06 -0.04 2.34 2.21 3kpqB1 VAL 37 H -0.28 0.26 0.13 -0.55 8.24 7.80 3kpqB1 VAL 37 HA -0.28 0.35 1.06 -0.75 4.13 4.51 3kpqB1 VAL 37 HB -2.01 -0.02 0.03 -0.04 2.12 0.07 3kpqB1 VAL 37 HG13 -0.41 -0.01 -0.19 -0.04 0.97 0.32 3kpqB1 VAL 37 HG23 -0.44 -0.00 -0.26 -0.04 0.95 0.20 3kpqB1 ASP 38 H -0.14 0.67 0.31 -0.55 8.40 8.69 3kpqB1 ASP 38 HA -0.06 0.19 0.89 -0.75 4.63 4.89 3kpqB1 ASP 38 HB2 -0.05 -0.06 0.02 -0.04 2.71 2.58 3kpqB1 ASP 38 HB3 -0.03 0.03 -0.04 -0.04 2.70 2.63 3kpqB1 LEU 39 H -0.01 0.21 0.16 -0.55 8.37 8.18 3kpqB1 LEU 39 HA -0.01 0.28 1.01 -0.75 4.35 4.87 3kpqB1 LEU 39 HB2 -0.00 -0.04 0.07 -0.04 1.64 1.63 3kpqB1 LEU 39 HB3 -0.02 0.05 0.00 -0.04 1.64 1.63 3kpqB1 LEU 39 HG 0.01 -0.05 -0.20 -0.04 1.64 1.36 3kpqB1 LEU 39 HD13 -0.04 0.01 -0.22 -0.04 0.93 0.63 3kpqB1 LEU 39 HD23 -0.04 0.02 -0.12 -0.04 0.89 0.71 3kpqB1 LEU 40 H 0.03 0.77 0.23 -0.55 8.37 8.86 3kpqB1 LEU 40 HA 0.00 0.36 0.83 -0.75 4.35 4.79 3kpqB1 LEU 40 HB2 0.02 -0.10 -0.17 -0.04 1.64 1.35 3kpqB1 LEU 40 HB3 -0.01 -0.07 -0.36 -0.04 1.64 1.16 3kpqB1 LEU 40 HG -0.00 -0.05 -0.55 -0.04 1.64 1.00 3kpqB1 LEU 40 HD13 0.00 0.01 -0.31 -0.04 0.93 0.59 3kpqB1 LEU 40 HD23 -0.01 0.05 -0.50 -0.04 0.89 0.39 3kpqB1 LYS 41 H -0.03 0.75 0.17 -0.55 8.42 8.76 3kpqB1 LYS 41 HA -0.44 0.25 0.95 -0.75 4.32 4.32 3kpqB1 LYS 41 HB2 0.01 0.01 -0.01 -0.04 1.87 1.84 3kpqB1 LYS 41 HB3 -0.05 0.04 0.11 -0.04 1.79 1.85 3kpqB1 LYS 41 HG2 -0.18 -0.01 -0.22 -0.04 1.46 1.01 3kpqB1 LYS 41 HG3 -0.63 0.00 -0.00 -0.04 1.46 0.79 3kpqB1 LYS 41 HD2 0.14 0.00 -0.02 -0.04 1.69 1.77 3kpqB1 LYS 41 HD3 0.01 0.01 -0.03 -0.04 1.68 1.64 3kpqB1 LYS 41 HE2 -0.01 0.00 -0.04 -0.04 2.99 2.90 3kpqB1 LYS 41 HE3 -0.06 -0.04 -0.04 -0.04 2.99 2.80 3kpqB1 ASN 42 H -0.24 1.04 0.27 -0.55 8.53 9.05 3kpqB1 ASN 42 HA -0.07 0.00 0.34 -0.75 4.76 4.28 3kpqB1 ASN 42 HB2 -0.07 0.14 -0.07 -0.04 2.88 2.84 3kpqB1 ASN 42 HB3 -0.05 0.02 0.21 -0.04 2.79 2.93 3kpqB1 ASN 42 HD21 -0.07 -0.06 -0.02 -0.04 7.03 6.84 3kpqB1 ASN 42 HD22 -0.07 0.07 -0.08 -0.04 7.74 7.61 3kpqB1 GLY 43 H -0.04 0.03 -0.57 -0.55 8.43 7.31 3kpqB1 GLY 43 HA2 -0.01 -0.03 0.11 -0.51 4.01 3.57 3kpqB1 GLY 43 HA3 -0.02 0.13 0.27 -0.51 4.01 3.88 3kpqB1 GLU 44 H -0.03 0.47 -0.43 -0.55 8.60 8.06 3kpqB1 GLU 44 HA -0.01 0.15 0.82 -0.75 4.29 4.49 3kpqB1 GLU 44 HB2 -0.02 0.07 0.03 -0.04 2.09 2.14 3kpqB1 GLU 44 HB3 -0.01 -0.00 0.04 -0.04 1.99 1.97 3kpqB1 GLU 44 HG2 -0.01 -0.01 -0.07 -0.04 2.34 2.20 3kpqB1 GLU 44 HG3 -0.02 0.03 -0.25 -0.04 2.34 2.06 3kpqB1 ARG 45 H -0.01 0.11 0.12 -0.55 8.46 8.13 3kpqB1 ARG 45 HA -0.00 0.13 0.41 -0.75 4.34 4.12 3kpqB1 ARG 45 HB2 -0.01 -0.02 0.08 -0.04 1.90 1.92 3kpqB1 ARG 45 HB3 -0.00 -0.03 0.06 -0.04 1.80 1.78 3kpqB1 ARG 45 HG2 0.00 0.19 -0.12 -0.04 1.67 1.70 3kpqB1 ARG 45 HG3 -0.01 -0.06 0.07 -0.04 1.67 1.63 3kpqB1 ARG 45 HD2 -0.01 -0.02 -0.02 -0.04 3.22 3.13 3kpqB1 ARG 45 HD3 -0.00 -0.03 -0.04 -0.04 3.22 3.11 3kpqB1 ILE 46 H 0.01 0.70 0.39 -0.55 8.25 8.80 3kpqB1 ILE 46 HA 0.02 0.07 0.79 -0.75 4.18 4.29 3kpqB1 ILE 46 HB 0.02 -0.05 0.09 -0.04 1.89 1.90 3kpqB1 ILE 46 HG12 0.07 -0.01 -0.06 -0.04 1.49 1.45 3kpqB1 ILE 46 HG13 0.03 0.02 -0.10 -0.04 1.21 1.13 3kpqB1 ILE 46 HG23 0.03 0.04 -0.07 -0.04 0.93 0.89 3kpqB1 ILE 46 HD13 0.11 -0.02 -0.34 -0.04 0.88 0.58 3kpqB1 GLU 47 H 0.01 0.13 0.16 -0.55 8.60 8.36 3kpqB1 GLU 47 HA 0.01 0.09 0.57 -0.75 4.29 4.20 3kpqB1 GLU 47 HB2 0.01 0.00 0.08 -0.04 2.09 2.14 3kpqB1 GLU 47 HB3 0.00 -0.00 0.06 -0.04 1.99 2.01 3kpqB1 GLU 47 HG2 0.00 0.02 -0.04 -0.04 2.34 2.29 3kpqB1 GLU 47 HG3 0.00 0.05 0.05 -0.04 2.34 2.40 3kpqB1 LYS 48 H 0.00 0.14 0.19 -0.55 8.42 8.20 3kpqB1 LYS 48 HA -0.01 0.05 0.34 -0.75 4.32 3.94 3kpqB1 LYS 48 HB2 -0.00 0.14 -0.28 -0.04 1.87 1.68 3kpqB1 LYS 48 HB3 -0.02 -0.00 0.20 -0.04 1.79 1.93 3kpqB1 LYS 48 HG2 -0.01 0.02 0.05 -0.04 1.46 1.48 3kpqB1 LYS 48 HG3 -0.00 -0.06 -0.03 -0.04 1.46 1.32 3kpqB1 LYS 48 HD2 -0.00 0.00 -0.07 -0.04 1.69 1.58 3kpqB1 LYS 48 HD3 -0.00 0.01 0.00 -0.04 1.68 1.65 3kpqB1 LYS 48 HE2 -0.00 0.01 0.01 -0.04 2.99 2.96 3kpqB1 LYS 48 HE3 -0.00 -0.01 -0.01 -0.04 2.99 2.93 3kpqB1 VAL 49 H 0.00 0.05 -0.29 -0.55 8.24 7.44 3kpqB1 VAL 49 HA -0.07 0.08 0.55 -0.75 4.13 3.95 3kpqB1 VAL 49 HB 0.07 -0.03 0.09 -0.04 2.12 2.20 3kpqB1 VAL 49 HG13 0.09 0.01 -0.15 -0.04 0.97 0.88 3kpqB1 VAL 49 HG23 0.01 -0.02 -0.11 -0.04 0.95 0.79 3kpqB1 GLU 50 H -0.39 0.47 0.41 -0.55 8.60 8.56 3kpqB1 GLU 50 HA -0.31 0.16 0.95 -0.75 4.29 4.34 3kpqB1 GLU 50 HB2 -1.05 0.00 0.17 -0.04 2.09 1.17 3kpqB1 GLU 50 HB3 -0.49 0.01 0.09 -0.04 1.99 1.56 3kpqB1 GLU 50 HG2 -0.17 -0.02 0.06 -0.04 2.34 2.17 3kpqB1 GLU 50 HG3 -0.18 0.10 -0.10 -0.04 2.34 2.12 3kpqB1 HIS 51 H -0.60 0.22 0.25 -0.55 8.41 7.73 3kpqB1 HIS 51 HA -0.20 0.30 0.86 -0.75 4.63 4.84 3kpqB1 HIS 51 HB2 -0.71 0.02 0.10 -0.04 3.26 2.63 3kpqB1 HIS 51 HB3 -1.55 -0.03 0.01 -0.04 3.20 1.58 3kpqB1 HIS 51 HD2 -0.17 0.02 -0.05 -0.04 6.97 6.72 3kpqB1 HIS 51 HE1 -0.05 -0.06 0.00 -0.04 7.75 7.59 3kpqB1 SER 52 H 0.17 0.46 0.31 -0.55 8.46 8.86 3kpqB1 SER 52 HA 0.10 0.04 0.60 -0.75 4.49 4.48 3kpqB1 SER 52 HB2 0.11 0.03 0.14 -0.04 3.95 4.19 3kpqB1 SER 52 HB3 0.14 0.01 0.17 -0.04 3.93 4.20 3kpqB1 ASP 53 H 0.06 0.07 0.16 -0.55 8.40 8.14 3kpqB1 ASP 53 HA 0.09 0.06 0.58 -0.75 4.63 4.60 3kpqB1 ASP 53 HB2 0.02 0.00 0.07 -0.04 2.71 2.76 3kpqB1 ASP 53 HB3 0.03 0.04 0.09 -0.04 2.70 2.82 3kpqB1 LEU 54 H 0.05 0.07 0.18 -0.55 8.37 8.13 3kpqB1 LEU 54 HA 0.01 0.11 0.50 -0.75 4.35 4.22 3kpqB1 LEU 54 HB2 -0.00 0.00 0.17 -0.04 1.64 1.77 3kpqB1 LEU 54 HB3 0.04 -0.06 0.18 -0.04 1.64 1.76 3kpqB1 LEU 54 HG 0.19 0.06 -0.14 -0.04 1.64 1.71 3kpqB1 LEU 54 HD13 -0.14 0.02 0.04 -0.04 0.93 0.80 3kpqB1 LEU 54 HD23 -0.22 -0.03 -0.01 -0.04 0.89 0.60 3kpqB1 SER 55 H -0.23 0.36 0.40 -0.55 8.46 8.45 3kpqB1 SER 55 HA -0.16 0.14 0.73 -0.75 4.49 4.45 3kpqB1 SER 55 HB2 -0.99 -0.03 0.00 -0.04 3.95 2.89 3kpqB1 SER 55 HB3 -0.28 -0.04 0.17 -0.04 3.93 3.74 3kpqB1 PHE 56 H -0.54 0.26 0.19 -0.55 8.34 7.70 3kpqB1 PHE 56 HA -0.19 0.09 0.73 -0.75 4.62 4.49 3kpqB1 PHE 56 HB2 -0.32 0.06 -0.40 -0.04 3.15 2.45 3kpqB1 PHE 56 HB3 -0.53 0.02 -0.32 -0.04 3.06 2.19 3kpqB1 PHE 56 HD2 -0.03 0.14 -0.27 -0.04 7.28 7.07 3kpqB1 PHE 56 HE2 0.05 -0.01 -0.06 -0.04 7.38 7.32 3kpqB1 PHE 56 HZ 0.24 -0.02 -0.03 -0.04 7.32 7.46 3kpqB1 SER 57 H 0.18 0.68 0.16 -0.55 8.46 8.94 3kpqB1 SER 57 HA 0.09 0.15 0.55 -0.75 4.49 4.53 3kpqB1 SER 57 HB2 0.03 -0.10 0.05 -0.04 3.95 3.90 3kpqB1 SER 57 HB3 0.01 -0.07 0.16 -0.04 3.93 3.99 3kpqB1 LYS 58 H -0.08 0.15 0.16 -0.55 8.42 8.10 3kpqB1 LYS 58 HA -0.32 0.16 0.43 -0.75 4.32 3.83 3kpqB1 LYS 58 HB2 -0.13 -0.01 0.08 -0.04 1.87 1.76 3kpqB1 LYS 58 HB3 -0.19 0.05 0.09 -0.04 1.79 1.70 3kpqB1 LYS 58 HG2 -0.13 0.05 0.05 -0.04 1.46 1.39 3kpqB1 LYS 58 HG3 -0.09 -0.05 0.11 -0.04 1.46 1.40 3kpqB1 LYS 58 HD2 -0.09 0.02 0.03 -0.04 1.69 1.61 3kpqB1 LYS 58 HD3 -0.07 0.01 0.02 -0.04 1.68 1.61 3kpqB1 LYS 58 HE2 -0.05 0.01 0.01 -0.04 2.99 2.92 3kpqB1 LYS 58 HE3 -0.07 -0.03 0.03 -0.04 2.99 2.87 3kpqB1 ASP 59 H -0.12 0.01 -0.21 -0.55 8.40 7.53 3kpqB1 ASP 59 HA -0.20 0.21 0.67 -0.75 4.63 4.56 3kpqB1 ASP 59 HB2 0.01 0.08 0.13 -0.04 2.71 2.89 3kpqB1 ASP 59 HB3 -0.04 -0.01 0.05 -0.04 2.70 2.66 3kpqB1 TRP 60 H -0.26 0.41 -0.66 -0.55 7.97 6.91 3kpqB1 TRP 60 HA -0.22 0.10 0.19 -0.75 4.62 3.93 3kpqB1 TRP 60 HB2 -0.16 0.23 0.12 -0.04 3.23 3.37 3kpqB1 TRP 60 HB3 -0.30 -0.05 0.07 -0.04 3.23 2.91 3kpqB1 TRP 60 HD1 -0.08 0.07 -0.21 -0.04 7.22 6.96 3kpqB1 TRP 60 HE1 -0.04 -0.03 -0.04 -0.04 10.20 10.05 3kpqB1 TRP 60 HE3 -0.68 -0.01 -0.02 -0.04 7.59 6.84 3kpqB1 TRP 60 HZ2 -0.00 -0.03 -0.01 -0.04 7.44 7.36 3kpqB1 TRP 60 HZ3 0.06 -0.03 -0.02 -0.04 7.13 7.10 3kpqB1 TRP 60 HH2 0.04 -0.03 -0.01 -0.04 7.19 7.15 3kpqB1 SER 61 H 0.02 -0.07 -0.57 -0.55 8.46 7.29 3kpqB1 SER 61 HA -0.08 0.25 0.47 -0.75 4.49 4.38 3kpqB1 SER 61 HB2 -0.01 0.03 -0.44 -0.04 3.95 3.49 3kpqB1 SER 61 HB3 0.05 0.10 -0.19 -0.04 3.93 3.84 3kpqB1 PHE 62 H -0.33 0.74 0.28 -0.55 8.34 8.49 3kpqB1 PHE 62 HA -0.13 0.17 0.72 -0.75 4.62 4.62 3kpqB1 PHE 62 HB2 -1.36 0.02 0.02 -0.04 3.15 1.78 3kpqB1 PHE 62 HB3 -0.40 0.04 0.10 -0.04 3.06 2.75 3kpqB1 PHE 62 HD2 -0.22 0.19 -0.05 -0.04 7.28 7.16 3kpqB1 PHE 62 HE2 -0.59 -0.07 -0.03 -0.04 7.38 6.65 3kpqB1 PHE 62 HZ -0.21 -0.04 0.00 -0.04 7.32 7.04 3kpqB1 TYR 63 H -0.23 0.61 0.34 -0.55 8.29 8.45 3kpqB1 TYR 63 HA 0.03 0.30 0.79 -0.75 4.56 4.93 3kpqB1 TYR 63 HB2 -0.06 0.06 0.08 -0.04 3.06 3.10 3kpqB1 TYR 63 HB3 -0.03 -0.10 -0.03 -0.04 2.98 2.78 3kpqB1 TYR 63 HD2 0.18 -0.01 -0.28 -0.04 7.15 7.00 3kpqB1 TYR 63 HE2 0.04 0.03 -0.28 -0.04 6.85 6.60 3kpqB1 LEU 64 H 0.30 0.73 0.37 -0.55 8.37 9.23 3kpqB1 LEU 64 HA 0.25 0.11 0.65 -0.75 4.35 4.61 3kpqB1 LEU 64 HB2 0.38 -0.03 0.01 -0.04 1.64 1.96 3kpqB1 LEU 64 HB3 0.16 0.02 -0.05 -0.04 1.64 1.74 3kpqB1 LEU 64 HG 0.24 -0.00 -0.35 -0.04 1.64 1.49 3kpqB1 LEU 64 HD13 0.16 -0.00 -0.06 -0.04 0.93 0.99 3kpqB1 LEU 64 HD23 0.02 0.01 -0.08 -0.04 0.89 0.81 3kpqB1 LEU 65 H 0.27 0.13 0.17 -0.55 8.37 8.39 3kpqB1 LEU 65 HA 0.43 0.30 1.08 -0.75 4.35 5.41 3kpqB1 LEU 65 HB2 0.32 0.00 -0.01 -0.04 1.64 1.92 3kpqB1 LEU 65 HB3 0.21 -0.09 0.13 -0.04 1.64 1.84 3kpqB1 LEU 65 HG 0.22 0.04 -0.37 -0.04 1.64 1.50 3kpqB1 LEU 65 HD13 0.16 0.03 -0.16 -0.04 0.93 0.91 3kpqB1 LEU 65 HD23 -0.09 -0.01 -0.11 -0.04 0.89 0.64 3kpqB1 TYR 66 H 0.42 0.82 0.37 -0.55 8.29 9.35 3kpqB1 TYR 66 HA 0.14 0.34 1.10 -0.75 4.56 5.40 3kpqB1 TYR 66 HB2 0.06 -0.01 0.16 -0.04 3.06 3.23 3kpqB1 TYR 66 HB3 0.02 -0.01 -0.02 -0.04 2.98 2.94 3kpqB1 TYR 66 HD2 0.07 0.01 -0.18 -0.04 7.15 7.01 3kpqB1 TYR 66 HE2 -0.00 0.01 -0.07 -0.04 6.85 6.74 3kpqB1 TYR 67 H -0.16 0.73 0.35 -0.55 8.29 8.65 3kpqB1 TYR 67 HA -0.00 0.37 0.98 -0.75 4.56 5.16 3kpqB1 TYR 67 HB2 0.05 -0.03 -0.05 -0.04 3.06 2.98 3kpqB1 TYR 67 HB3 -0.02 0.01 -0.30 -0.04 2.98 2.63 3kpqB1 TYR 67 HD2 0.04 -0.01 -0.34 -0.04 7.15 6.80 3kpqB1 TYR 67 HE2 -0.04 -0.02 -0.22 -0.04 6.85 6.53 3kpqB1 THR 68 H 0.12 0.55 0.34 -0.55 8.28 8.74 3kpqB1 THR 68 HA 0.10 0.09 0.68 -0.75 4.39 4.51 3kpqB1 THR 68 HB -0.01 -0.02 -0.16 -0.04 4.32 4.09 3kpqB1 THR 68 HG23 -0.05 0.02 -0.15 -0.04 1.22 1.00 3kpqB1 GLU 69 H 0.01 0.14 0.18 -0.55 8.60 8.38 3kpqB1 GLU 69 HA -0.76 0.16 0.75 -0.75 4.29 3.68 3kpqB1 GLU 69 HB2 -0.14 -0.02 0.19 -0.04 2.09 2.07 3kpqB1 GLU 69 HB3 -0.15 -0.01 0.03 -0.04 1.99 1.82 3kpqB1 GLU 69 HG2 -0.35 0.00 0.03 -0.04 2.34 1.98 3kpqB1 GLU 69 HG3 -1.15 0.03 0.07 -0.04 2.34 1.25 3kpqB1 PHE 70 H -0.09 0.77 0.40 -0.55 8.34 8.87 3kpqB1 PHE 70 HA -0.15 0.08 0.46 -0.75 4.62 4.26 3kpqB1 PHE 70 HB2 -0.30 -0.02 0.00 -0.04 3.15 2.79 3kpqB1 PHE 70 HB3 -0.28 0.07 -0.34 -0.04 3.06 2.47 3kpqB1 PHE 70 HD2 -1.00 0.01 -0.33 -0.04 7.28 5.92 3kpqB1 PHE 70 HE2 -0.85 0.01 -0.27 -0.04 7.38 6.22 3kpqB1 PHE 70 HZ -1.06 0.00 -0.14 -0.04 7.32 6.09 3kpqB1 THR 71 H -0.11 0.19 0.02 -0.55 8.28 7.84 3kpqB1 THR 71 HA -0.43 0.35 0.78 -0.75 4.39 4.34 3kpqB1 THR 71 HB -0.08 -0.05 0.08 -0.04 4.32 4.23 3kpqB1 THR 71 HG23 -0.10 0.02 -0.34 -0.04 1.22 0.76 3kpqB1 PRO 72 HA -0.00 0.04 0.45 -0.51 4.44 4.41 3kpqB1 PRO 72 HB2 0.19 0.04 -0.13 -0.04 2.28 2.34 3kpqB1 PRO 72 HB3 -0.16 0.02 -0.02 -0.04 2.02 1.82 3kpqB1 PRO 72 HG2 -0.14 0.09 -0.06 -0.04 2.03 1.88 3kpqB1 PRO 72 HG3 -0.32 -0.01 -0.02 -0.04 2.03 1.64 3kpqB1 PRO 72 HD2 -0.49 0.56 0.25 -0.04 3.68 3.96 3kpqB1 PRO 72 HD3 -1.68 0.09 -0.10 -0.04 3.65 1.91 3kpqB1 THR 73 H 0.24 0.19 0.19 -0.55 8.28 8.35 3kpqB1 THR 73 HA 0.06 0.13 0.85 -0.75 4.39 4.68 3kpqB1 THR 73 HB 0.05 -0.10 0.19 -0.04 4.32 4.42 3kpqB1 THR 73 HG23 0.04 0.08 -0.12 -0.04 1.22 1.18 3kpqB1 GLU 74 H 0.06 0.12 0.15 -0.55 8.60 8.39 3kpqB1 GLU 74 HA 0.07 0.14 0.34 -0.75 4.29 4.09 3kpqB1 GLU 74 HB2 0.04 -0.03 0.17 -0.04 2.09 2.23 3kpqB1 GLU 74 HB3 0.04 0.03 0.05 -0.04 1.99 2.07 3kpqB1 GLU 74 HG2 0.03 -0.01 0.03 -0.04 2.34 2.35 3kpqB1 GLU 74 HG3 0.02 0.01 0.02 -0.04 2.34 2.35 3kpqB1 LYS 75 H 0.06 -0.03 -0.00 -0.55 8.42 7.89 3kpqB1 LYS 75 HA 0.04 0.15 0.36 -0.75 4.32 4.12 3kpqB1 LYS 75 HB2 0.02 0.04 0.00 -0.04 1.87 1.89 3kpqB1 LYS 75 HB3 0.03 0.01 0.06 -0.04 1.79 1.85 3kpqB1 LYS 75 HG2 0.04 -0.10 0.10 -0.04 1.46 1.46 3kpqB1 LYS 75 HG3 0.04 -0.02 0.02 -0.04 1.46 1.46 3kpqB1 LYS 75 HD2 0.01 0.04 -0.02 -0.04 1.69 1.68 3kpqB1 LYS 75 HD3 0.02 0.01 0.02 -0.04 1.68 1.69 3kpqB1 LYS 75 HE2 0.01 0.02 -0.02 -0.04 2.99 2.97 3kpqB1 LYS 75 HE3 0.01 0.03 0.00 -0.04 2.99 3.00 3kpqB1 ASP 76 H 0.10 -0.08 -0.18 -0.55 8.40 7.68 3kpqB1 ASP 76 HA -0.02 -0.00 0.29 -0.75 4.63 4.15 3kpqB1 ASP 76 HB2 0.25 -0.09 0.08 -0.04 2.71 2.90 3kpqB1 ASP 76 HB3 -0.13 0.06 -0.07 -0.04 2.70 2.53 3kpqB1 GLU 77 H -0.07 0.07 0.25 -0.55 8.60 8.30 3kpqB1 GLU 77 HA 0.17 0.25 0.95 -0.75 4.29 4.91 3kpqB1 GLU 77 HB2 -0.01 -0.10 0.16 -0.04 2.09 2.09 3kpqB1 GLU 77 HB3 0.05 0.02 0.01 -0.04 1.99 2.03 3kpqB1 GLU 77 HG2 0.07 0.14 -0.03 -0.04 2.34 2.47 3kpqB1 GLU 77 HG3 0.02 0.02 0.05 -0.04 2.34 2.40 3kpqB1 TYR 78 H 0.38 0.30 0.27 -0.55 8.29 8.69 3kpqB1 TYR 78 HA 0.08 0.36 1.02 -0.75 4.56 5.26 3kpqB1 TYR 78 HB2 0.37 -0.02 0.06 -0.04 3.06 3.43 3kpqB1 TYR 78 HB3 -0.06 0.04 0.04 -0.04 2.98 2.97 3kpqB1 TYR 78 HD2 0.17 0.11 -0.11 -0.04 7.15 7.27 3kpqB1 TYR 78 HE2 0.14 -0.03 -0.09 -0.04 6.85 6.83 3kpqB1 ALA 79 H 0.14 0.53 0.35 -0.55 8.40 8.88 3kpqB1 ALA 79 HA 0.16 0.16 0.75 -0.75 4.34 4.65 3kpqB1 ALA 79 HB3 0.07 0.00 -0.21 -0.04 1.41 1.23 3kpqB1 CYS 80 H 0.06 0.70 0.31 -0.55 8.50 9.02 3kpqB1 CYS 80 HA -0.01 0.27 0.96 -0.75 4.58 5.05 3kpqB1 CYS 80 HB2 0.03 -0.01 0.01 -0.04 2.97 2.95 3kpqB1 CYS 80 HB3 0.04 -0.04 0.10 -0.04 2.97 3.03 3kpqB1 ARG 81 H -0.04 0.59 0.21 -0.55 8.46 8.66 3kpqB1 ARG 81 HA -0.02 0.32 0.94 -0.75 4.34 4.82 3kpqB1 ARG 81 HB2 -0.02 -0.03 -0.14 -0.04 1.90 1.66 3kpqB1 ARG 81 HB3 -0.04 -0.08 0.03 -0.04 1.80 1.67 3kpqB1 ARG 81 HG2 -0.04 -0.01 -0.36 -0.04 1.67 1.22 3kpqB1 ARG 81 HG3 -0.02 0.04 -0.27 -0.04 1.67 1.38 3kpqB1 ARG 81 HD2 -0.02 0.02 -0.15 -0.04 3.22 3.03 3kpqB1 ARG 81 HD3 -0.01 0.00 -0.16 -0.04 3.22 3.01 3kpqB1 VAL 82 H -0.04 0.72 0.27 -0.55 8.24 8.64 3kpqB1 VAL 82 HA -0.13 0.38 1.18 -0.75 4.13 4.81 3kpqB1 VAL 82 HB -0.06 -0.00 0.07 -0.04 2.12 2.08 3kpqB1 VAL 82 HG13 -0.15 -0.00 -0.19 -0.04 0.97 0.59 3kpqB1 VAL 82 HG23 -0.11 -0.02 -0.25 -0.04 0.95 0.54 3kpqB1 ASN 83 H -0.10 0.70 0.37 -0.55 8.53 8.96 3kpqB1 ASN 83 HA -0.02 0.18 0.81 -0.75 4.76 4.98 3kpqB1 ASN 83 HB2 -0.05 -0.03 -0.07 -0.04 2.88 2.69 3kpqB1 ASN 83 HB3 -0.05 -0.06 -0.02 -0.04 2.79 2.62 3kpqB1 ASN 83 HD21 -0.02 0.08 -0.14 -0.04 7.03 6.91 3kpqB1 ASN 83 HD22 -0.03 -0.06 -0.10 -0.04 7.74 7.51 3kpqB1 HIS 84 H 0.03 0.41 0.14 -0.55 8.41 8.44 3kpqB1 HIS 84 HA -0.09 0.18 0.63 -0.75 4.63 4.59 3kpqB1 HIS 84 HB2 -0.16 0.05 -0.22 -0.04 3.26 2.89 3kpqB1 HIS 84 HB3 -0.05 -0.05 -0.09 -0.04 3.20 2.97 3kpqB1 HIS 84 HD2 -0.20 0.23 0.16 -0.04 6.97 7.11 3kpqB1 HIS 84 HE1 0.17 0.13 -0.24 -0.04 7.75 7.77 3kpqB1 VAL 85 H -0.69 0.24 0.09 -0.55 8.24 7.33 3kpqB1 VAL 85 HA -0.11 0.11 0.33 -0.75 4.13 3.70 3kpqB1 VAL 85 HB -0.20 -0.02 0.10 -0.04 2.12 1.96 3kpqB1 VAL 85 HG13 -0.30 0.02 0.03 -0.04 0.97 0.67 3kpqB1 VAL 85 HG23 -0.06 0.01 -0.02 -0.04 0.95 0.84 3kpqB1 THR 86 H 0.08 0.06 -0.30 -0.55 8.28 7.57 3kpqB1 THR 86 HA 0.06 0.07 0.23 -0.75 4.39 4.00 3kpqB1 THR 86 HB 0.12 -0.00 0.02 -0.04 4.32 4.41 3kpqB1 THR 86 HG23 0.25 -0.02 -0.29 -0.04 1.22 1.12 3kpqB1 LEU 87 H 0.04 0.63 -0.62 -0.55 8.37 7.87 3kpqB1 LEU 87 HA 0.03 0.08 0.91 -0.75 4.35 4.61 3kpqB1 LEU 87 HB2 0.02 -0.08 0.10 -0.04 1.64 1.65 3kpqB1 LEU 87 HB3 0.01 0.21 0.05 -0.04 1.64 1.87 3kpqB1 LEU 87 HG 0.07 -0.12 -0.22 -0.04 1.64 1.33 3kpqB1 LEU 87 HD13 0.00 -0.04 -0.06 -0.04 0.93 0.79 3kpqB1 LEU 87 HD23 0.02 0.04 -0.05 -0.04 0.89 0.85 3kpqB1 SER 88 H 0.01 0.10 0.16 -0.55 8.46 8.19 3kpqB1 SER 88 HA 0.00 0.12 0.57 -0.75 4.49 4.43 3kpqB1 SER 88 HB2 0.00 -0.01 -0.00 -0.04 3.95 3.90 3kpqB1 SER 88 HB3 0.00 0.01 0.10 -0.04 3.93 4.00 3kpqB1 GLN 89 H 0.00 0.09 0.02 -0.55 8.47 8.04 3kpqB1 GLN 89 HA -0.01 0.20 0.67 -0.75 4.36 4.46 3kpqB1 GLN 89 HB2 -0.00 0.09 0.07 -0.04 2.15 2.26 3kpqB1 GLN 89 HB3 -0.00 0.02 -0.00 -0.04 2.02 1.99 3kpqB1 GLN 89 HG2 0.00 -0.12 -0.06 -0.04 2.40 2.19 3kpqB1 GLN 89 HG3 0.00 0.03 -0.07 -0.04 2.39 2.31 3kpqB1 GLN 89 HE21 0.00 -0.02 -0.01 -0.04 6.97 6.90 3kpqB1 GLN 89 HE22 0.00 -0.02 -0.02 -0.04 7.69 7.62 3kpqB1 PRO 90 HA -0.02 0.23 0.63 -0.51 4.44 4.78 3kpqB1 PRO 90 HB2 -0.02 -0.03 -0.11 -0.04 2.28 2.08 3kpqB1 PRO 90 HB3 -0.03 0.00 -0.18 -0.04 2.02 1.78 3kpqB1 PRO 90 HG2 -0.02 0.01 -0.01 -0.04 2.03 1.97 3kpqB1 PRO 90 HG3 -0.02 0.04 -0.03 -0.04 2.03 1.97 3kpqB1 PRO 90 HD2 -0.01 0.07 0.15 -0.04 3.68 3.85 3kpqB1 PRO 90 HD3 -0.01 0.14 0.16 -0.04 3.65 3.90 3kpqB1 LYS 91 H -0.02 0.75 0.39 -0.55 8.42 8.98 3kpqB1 LYS 91 HA -0.00 0.10 0.76 -0.75 4.32 4.42 3kpqB1 LYS 91 HB2 -0.00 0.05 0.09 -0.04 1.87 1.96 3kpqB1 LYS 91 HB3 -0.01 -0.04 0.16 -0.04 1.79 1.85 3kpqB1 LYS 91 HG2 0.01 0.01 -0.21 -0.04 1.46 1.23 3kpqB1 LYS 91 HG3 0.01 -0.00 0.02 -0.04 1.46 1.44 3kpqB1 LYS 91 HD2 -0.00 0.01 -0.05 -0.04 1.69 1.61 3kpqB1 LYS 91 HD3 0.01 -0.01 -0.05 -0.04 1.68 1.59 3kpqB1 LYS 91 HE2 0.01 -0.02 -0.00 -0.04 2.99 2.94 3kpqB1 LYS 91 HE3 0.01 0.00 -0.01 -0.04 2.99 2.95 3kpqB1 ILE 92 H 0.01 0.20 0.17 -0.55 8.25 8.07 3kpqB1 ILE 92 HA 0.01 0.34 1.09 -0.75 4.18 4.87 3kpqB1 ILE 92 HB 0.01 -0.01 0.09 -0.04 1.89 1.94 3kpqB1 ILE 92 HG12 -0.00 -0.01 -0.21 -0.04 1.49 1.23 3kpqB1 ILE 92 HG13 -0.00 0.06 -0.21 -0.04 1.21 1.01 3kpqB1 ILE 92 HG23 0.02 -0.02 -0.25 -0.04 0.93 0.64 3kpqB1 ILE 92 HD13 0.00 -0.01 -0.12 -0.04 0.88 0.71 3kpqB1 VAL 93 H 0.03 0.72 0.31 -0.55 8.24 8.75 3kpqB1 VAL 93 HA 0.05 0.15 0.95 -0.75 4.13 4.52 3kpqB1 VAL 93 HB 0.07 -0.06 0.07 -0.04 2.12 2.15 3kpqB1 VAL 93 HG13 0.08 0.04 -0.05 -0.04 0.97 1.00 3kpqB1 VAL 93 HG23 0.04 0.02 -0.18 -0.04 0.95 0.78 3kpqB1 LYS 94 H 0.06 0.15 0.10 -0.55 8.42 8.19 3kpqB1 LYS 94 HA 0.13 0.06 0.62 -0.75 4.32 4.37 3kpqB1 LYS 94 HB2 0.05 -0.02 0.07 -0.04 1.87 1.93 3kpqB1 LYS 94 HB3 0.08 0.10 0.03 -0.04 1.79 1.96 3kpqB1 LYS 94 HG2 0.06 -0.01 -0.04 -0.04 1.46 1.43 3kpqB1 LYS 94 HG3 0.05 -0.03 -0.05 -0.04 1.46 1.39 3kpqB1 LYS 94 HD2 0.03 0.00 0.00 -0.04 1.69 1.68 3kpqB1 LYS 94 HD3 0.03 0.01 -0.01 -0.04 1.68 1.68 3kpqB1 LYS 94 HE2 0.02 0.02 -0.02 -0.04 2.99 2.97 3kpqB1 LYS 94 HE3 0.02 0.00 -0.02 -0.04 2.99 2.95 3kpqB1 TRP 95 H 0.34 0.78 0.36 -0.55 7.97 8.90 3kpqB1 TRP 95 HA 0.07 0.14 0.63 -0.75 4.62 4.70 3kpqB1 TRP 95 HB2 0.04 -0.03 -0.14 -0.04 3.23 3.06 3kpqB1 TRP 95 HB3 0.13 -0.04 0.06 -0.04 3.23 3.34 3kpqB1 TRP 95 HD1 0.07 0.21 -0.43 -0.04 7.22 7.03 3kpqB1 TRP 95 HE1 0.12 -0.01 -0.08 -0.04 10.20 10.19 3kpqB1 TRP 95 HE3 0.26 -0.02 -0.04 -0.04 7.59 7.75 3kpqB1 TRP 95 HZ2 0.18 0.02 -0.01 -0.04 7.44 7.58 3kpqB1 TRP 95 HZ3 0.24 0.05 -0.05 -0.04 7.13 7.34 3kpqB1 TRP 95 HH2 0.14 -0.01 -0.07 -0.04 7.19 7.20 3kpqB1 ASP 96 H -0.22 0.35 0.18 -0.55 8.40 8.17 3kpqB1 ASP 96 HA -0.49 0.12 0.81 -0.75 4.63 4.32 3kpqB1 ASP 96 HB2 -0.11 0.08 -0.08 -0.04 2.71 2.56 3kpqB1 ASP 96 HB3 -0.11 0.03 0.15 -0.04 2.70 2.72 3kpqB1 ARG 97 H -0.81 0.21 0.09 -0.55 8.46 7.40 3kpqB1 ARG 97 HA -0.32 0.11 0.37 -0.75 4.34 3.75 3kpqB1 ARG 97 HB2 -0.01 0.00 0.16 -0.04 1.90 2.01 3kpqB1 ARG 97 HB3 -0.61 0.01 0.09 -0.04 1.80 1.24 3kpqB1 ARG 97 HG2 -0.31 -0.06 0.08 -0.04 1.67 1.34 3kpqB1 ARG 97 HG3 -0.12 0.04 -0.11 -0.04 1.67 1.44 3kpqB1 ARG 97 HD2 -0.06 0.01 -0.02 -0.04 3.22 3.11 3kpqB1 ARG 97 HD3 0.01 0.03 -0.03 -0.04 3.22 3.18 3kpqB1 ASP 98 H -0.19 -0.01 -0.51 -0.55 8.40 7.15 3kpqB1 ASP 98 HA -0.02 0.19 0.77 -0.75 4.63 4.81 3kpqB1 ASP 98 HB2 -0.07 -0.02 0.02 -0.04 2.71 2.60 3kpqB1 ASP 98 HB3 -0.03 0.02 0.17 -0.04 2.70 2.81 3kpqB1 MET 99 H -0.03 0.49 -0.33 -0.55 8.47 8.05 3kpqB1 MET 99 HA 0.01 0.19 0.65 -0.75 4.52 4.62 3kpqB1 MET 99 HB2 0.02 0.08 0.14 -0.04 2.15 2.35 3kpqB1 MET 99 HB3 0.03 0.00 0.09 -0.04 2.03 2.11 3kpqB1 MET 99 HG2 -0.04 -0.20 -0.65 -0.04 2.63 1.70 3kpqB1 MET 99 HG3 -0.03 -0.02 -0.05 -0.04 2.56 2.42 3kpqB1 MET 99 HE3 0.01 -0.00 0.03 -0.04 2.10 2.10