============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. PHE 23 1.000 16.023 79.355 -4.442 -99.200 -91.000 PHE 49 1.000 13.797 66.321 2.710 -99.200 -91.000 PHE 54 1.000 9.083 55.735 9.998 -99.200 -91.000 TYR 60 0.840 5.675 56.528 13.204 -99.200 -91.000 TYR 62 0.840 8.295 62.530 9.642 -99.200 -91.000 TYR 65 0.840 10.771 74.462 7.230 -99.200 -91.000 TYR 74 0.840 16.747 83.984 -7.751 -99.200 -91.000 PHE 81 1.000 3.936 71.365 -0.539 -99.200 -91.000 TYR 86 0.840 -1.601 53.607 8.825 -99.200 -91.000 TYR 89 0.840 3.008 44.305 11.255 -99.200 -91.000 PHE 114 1.000 8.983 73.520 -0.896 -99.200 -91.000 PHE 129 1.000 -9.672 112.813 -11.604 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3klqB1 ASP 2 HA 0.03 0.00 0.14 -0.75 4.63 4.04 3klqB1 ASP 2 HB2 0.01 -0.02 0.09 -0.04 2.71 2.75 3klqB1 ASP 2 HB3 0.01 -0.01 0.05 -0.04 2.70 2.72 3klqB1 SER 3 H 0.04 0.15 0.11 -0.55 8.46 8.22 3klqB1 SER 3 HA 0.03 0.01 0.58 -0.75 4.49 4.36 3klqB1 SER 3 HB2 0.07 -0.00 0.11 -0.04 3.95 4.09 3klqB1 SER 3 HB3 0.05 -0.03 0.06 -0.04 3.93 3.97 3klqB1 THR 4 H 0.03 0.11 0.24 -0.55 8.28 8.11 3klqB1 THR 4 HA 0.03 0.00 1.05 -0.75 4.39 4.72 3klqB1 THR 4 HB 0.01 0.00 0.03 -0.04 4.32 4.32 3klqB1 THR 4 HG23 -0.01 0.00 -0.08 -0.04 1.22 1.09 3klqB1 VAL 5 H 0.07 0.67 0.35 -0.55 8.24 8.78 3klqB1 VAL 5 HA 0.04 0.17 0.71 -0.75 4.13 4.30 3klqB1 VAL 5 HB 0.03 0.00 -0.21 -0.04 2.12 1.90 3klqB1 VAL 5 HG13 0.09 0.02 -0.24 -0.04 0.97 0.80 3klqB1 VAL 5 HG23 0.03 -0.01 -0.16 -0.04 0.95 0.77 3klqB1 GLN 6 H 0.06 0.24 0.18 -0.55 8.47 8.40 3klqB1 GLN 6 HA 0.13 0.35 1.06 -0.75 4.36 5.15 3klqB1 GLN 6 HB2 0.00 0.07 -0.10 -0.04 2.15 2.09 3klqB1 GLN 6 HB3 0.00 -0.04 -0.27 -0.04 2.02 1.67 3klqB1 GLN 6 HG2 0.02 -0.06 -0.02 -0.04 2.40 2.29 3klqB1 GLN 6 HG3 0.02 -0.03 -0.34 -0.04 2.39 2.00 3klqB1 GLN 6 HE21 -0.00 0.02 -0.08 -0.04 6.97 6.87 3klqB1 GLN 6 HE22 0.01 -0.04 -0.14 -0.04 7.69 7.47 3klqB1 THR 7 H 0.11 0.56 0.30 -0.55 8.28 8.69 3klqB1 THR 7 HA 0.04 0.12 0.45 -0.75 4.39 4.24 3klqB1 THR 7 HB 0.06 0.02 -0.06 -0.04 4.32 4.30 3klqB1 THR 7 HG23 0.12 -0.01 -0.19 -0.04 1.22 1.10 3klqB1 SER 8 H 0.03 0.15 0.12 -0.55 8.46 8.21 3klqB1 SER 8 HA 0.03 0.21 0.79 -0.75 4.49 4.77 3klqB1 SER 8 HB2 0.02 -0.03 0.01 -0.04 3.95 3.91 3klqB1 SER 8 HB3 0.02 0.06 -0.00 -0.04 3.93 3.97 3klqB1 ILE 9 H 0.09 0.33 0.10 -0.55 8.25 8.23 3klqB1 ILE 9 HA 0.05 0.16 0.70 -0.75 4.18 4.33 3klqB1 ILE 9 HB 0.17 -0.03 0.01 -0.04 1.89 2.01 3klqB1 ILE 9 HG12 -0.00 0.05 -0.11 -0.04 1.49 1.38 3klqB1 ILE 9 HG13 -0.02 -0.02 -0.63 -0.04 1.21 0.50 3klqB1 ILE 9 HG23 0.11 0.00 -0.17 -0.04 0.93 0.84 3klqB1 ILE 9 HD13 -0.21 -0.00 -0.16 -0.04 0.88 0.47 3klqB1 SER 10 H 0.02 0.19 0.12 -0.55 8.46 8.25 3klqB1 SER 10 HA -0.03 0.00 1.12 -0.75 4.49 4.82 3klqB1 SER 10 HB2 -0.02 0.00 0.00 -0.04 3.95 3.89 3klqB1 SER 10 HB3 -0.04 0.00 -0.06 -0.04 3.93 3.78 3klqB1 VAL 11 H -0.09 0.74 0.38 -0.55 8.24 8.73 3klqB1 VAL 11 HA -0.09 0.00 0.96 -0.75 4.13 4.24 3klqB1 VAL 11 HB -0.08 0.00 -0.05 -0.04 2.12 1.95 3klqB1 VAL 11 HG13 0.18 -0.01 -0.33 -0.04 0.97 0.77 3klqB1 VAL 11 HG23 0.14 -0.00 -0.32 -0.04 0.95 0.73 3klqB1 GLU 12 H -0.12 0.63 0.32 -0.55 8.60 8.89 3klqB1 GLU 12 HA -0.03 0.29 1.22 -0.75 4.29 5.02 3klqB1 GLU 12 HB2 -0.06 -0.07 -0.03 -0.04 2.09 1.89 3klqB1 GLU 12 HB3 -0.08 -0.04 0.11 -0.04 1.99 1.94 3klqB1 GLU 12 HG2 -0.02 0.10 -0.28 -0.04 2.34 2.09 3klqB1 GLU 12 HG3 -0.03 0.04 -0.08 -0.04 2.34 2.23 3klqB1 ASN 13 H -0.00 0.71 0.35 -0.55 8.53 9.04 3klqB1 ASN 13 HA 0.05 0.14 1.01 -0.75 4.76 5.20 3klqB1 ASN 13 HB2 0.03 -0.10 -0.03 -0.04 2.88 2.74 3klqB1 ASN 13 HB3 0.00 0.19 0.08 -0.04 2.79 3.02 3klqB1 ASN 13 HD21 -0.45 -0.10 -0.15 -0.04 7.03 6.28 3klqB1 ASN 13 HD22 -0.01 0.48 -0.13 -0.04 7.74 8.04 3klqB1 VAL 14 H -0.02 0.63 0.32 -0.55 8.24 8.62 3klqB1 VAL 14 HA -0.01 0.10 1.01 -0.75 4.13 4.47 3klqB1 VAL 14 HB -0.01 0.00 0.10 -0.04 2.12 2.18 3klqB1 VAL 14 HG13 0.00 0.00 -0.15 -0.04 0.97 0.78 3klqB1 VAL 14 HG23 -0.01 -0.01 -0.25 -0.04 0.95 0.63 3klqB1 LEU 15 H -0.00 0.16 0.07 -0.55 8.37 8.06 3klqB1 LEU 15 HA 0.00 0.24 0.88 -0.75 4.35 4.72 3klqB1 LEU 15 HB2 0.04 0.10 0.00 -0.04 1.64 1.74 3klqB1 LEU 15 HB3 0.09 -0.15 0.01 -0.04 1.64 1.55 3klqB1 LEU 15 HG -0.01 0.05 -0.39 -0.04 1.64 1.25 3klqB1 LEU 15 HD13 0.11 0.06 -0.12 -0.04 0.93 0.94 3klqB1 LEU 15 HD23 -0.16 0.03 -0.15 -0.04 0.89 0.57 3klqB1 GLU 16 H 0.08 0.14 0.13 -0.55 8.60 8.40 3klqB1 GLU 16 HA 0.03 0.11 0.32 -0.75 4.29 3.99 3klqB1 GLU 16 HB2 0.06 -0.07 0.15 -0.04 2.09 2.18 3klqB1 GLU 16 HB3 0.03 0.02 0.06 -0.04 1.99 2.06 3klqB1 GLU 16 HG2 0.03 0.03 0.05 -0.04 2.34 2.41 3klqB1 GLU 16 HG3 0.04 0.08 0.11 -0.04 2.34 2.53 3klqB1 ARG 17 H 0.08 0.04 -0.08 -0.55 8.46 7.94 3klqB1 ARG 17 HA 0.03 0.18 0.79 -0.75 4.34 4.60 3klqB1 ARG 17 HB2 0.05 0.05 0.02 -0.04 1.90 1.99 3klqB1 ARG 17 HB3 0.08 -0.05 0.08 -0.04 1.80 1.88 3klqB1 ARG 17 HG2 0.04 -0.18 -0.20 -0.04 1.67 1.29 3klqB1 ARG 17 HG3 0.03 0.05 0.05 -0.04 1.67 1.75 3klqB1 ALA 18 H 0.03 0.16 0.17 -0.55 8.40 8.21 3klqB1 ALA 18 HA 0.02 0.13 0.22 -0.75 4.34 3.96 3klqB1 ALA 18 HB3 0.01 0.01 0.11 -0.04 1.41 1.50 3klqB1 GLY 19 H 0.03 0.03 -0.10 -0.55 8.43 7.84 3klqB1 GLY 19 HA2 0.02 0.16 0.40 -0.51 4.01 4.08 3klqB1 GLY 19 HA3 0.02 -0.02 0.28 -0.51 4.01 3.77 3klqB1 ASP 20 H 0.05 0.36 -0.54 -0.55 8.40 7.72 3klqB1 ASP 20 HA 0.06 -0.05 0.35 -0.75 4.63 4.24 3klqB1 ASP 20 HB2 0.09 -0.07 0.08 -0.04 2.71 2.77 3klqB1 ASP 20 HB3 0.08 0.07 0.11 -0.04 2.70 2.92 3klqB1 SER 21 H 0.03 0.10 0.16 -0.55 8.46 8.19 3klqB1 SER 21 HA 0.02 0.24 0.68 -0.75 4.49 4.68 3klqB1 SER 21 HB2 -0.00 -0.00 0.04 -0.04 3.95 3.95 3klqB1 SER 21 HB3 0.01 0.13 -0.06 -0.04 3.93 3.96 3klqB1 THR 22 H -0.01 0.02 -0.15 -0.55 8.28 7.59 3klqB1 THR 22 HA -0.13 0.10 0.45 -0.75 4.39 4.05 3klqB1 THR 22 HB -0.25 -0.03 -0.00 -0.04 4.32 4.00 3klqB1 THR 22 HG23 -0.73 0.03 -0.12 -0.04 1.22 0.37 3klqB1 PRO 23 HA -0.02 0.27 0.70 -0.51 4.44 4.89 3klqB1 PRO 23 HB2 -0.14 -0.03 -0.10 -0.04 2.28 1.98 3klqB1 PRO 23 HB3 -0.07 0.02 -0.06 -0.04 2.02 1.86 3klqB1 PRO 23 HG2 -0.11 0.01 0.06 -0.04 2.03 1.94 3klqB1 PRO 23 HG3 -0.08 0.11 0.08 -0.04 2.03 2.10 3klqB1 PRO 23 HD2 -0.26 0.02 0.21 -0.04 3.68 3.61 3klqB1 PRO 23 HD3 -0.14 0.10 0.28 -0.04 3.65 3.85 3klqB1 PHE 24 H 0.13 0.64 0.36 -0.55 8.34 8.91 3klqB1 PHE 24 HA -0.07 0.11 0.78 -0.75 4.62 4.68 3klqB1 PHE 24 HB2 -0.07 0.03 0.03 -0.04 3.15 3.10 3klqB1 PHE 24 HB3 -0.08 0.03 0.02 -0.04 3.06 2.99 3klqB1 PHE 24 HD2 -0.08 0.10 -0.13 -0.04 7.28 7.13 3klqB1 PHE 24 HE2 -0.17 -0.04 -0.21 -0.04 7.38 6.93 3klqB1 PHE 24 HZ -0.45 -0.04 -0.19 -0.04 7.32 6.60 3klqB1 SER 25 H 0.04 0.23 0.17 -0.55 8.46 8.34 3klqB1 SER 25 HA -0.02 0.32 1.15 -0.75 4.49 5.18 3klqB1 SER 25 HB2 -0.02 -0.02 0.06 -0.04 3.95 3.93 3klqB1 SER 25 HB3 -0.03 0.03 -0.02 -0.04 3.93 3.87 3klqB1 VAL 26 H -0.05 0.68 0.39 -0.55 8.24 8.71 3klqB1 VAL 26 HA -0.19 0.19 1.06 -0.75 4.13 4.44 3klqB1 VAL 26 HB -0.06 -0.05 -0.04 -0.04 2.12 1.93 3klqB1 VAL 26 HG13 0.16 0.01 -0.24 -0.04 0.97 0.86 3klqB1 VAL 26 HG23 -0.18 -0.01 -0.34 -0.04 0.95 0.39 3klqB1 ALA 27 H -0.34 0.70 0.40 -0.55 8.40 8.62 3klqB1 ALA 27 HA 0.01 0.24 1.11 -0.75 4.34 4.95 3klqB1 ALA 27 HB3 -0.53 -0.01 0.00 -0.04 1.41 0.83 3klqB1 LEU 28 H -0.15 0.72 0.44 -0.55 8.37 8.83 3klqB1 LEU 28 HA -0.27 0.26 1.04 -0.75 4.35 4.62 3klqB1 LEU 28 HB2 -2.00 0.02 0.01 -0.04 1.64 -0.36 3klqB1 LEU 28 HB3 -0.74 -0.01 0.22 -0.04 1.64 1.06 3klqB1 LEU 28 HG -0.22 -0.08 -0.24 -0.04 1.64 1.06 3klqB1 LEU 28 HD13 -0.33 0.02 -0.04 -0.04 0.93 0.54 3klqB1 LEU 28 HD23 -0.52 0.00 -0.07 -0.04 0.89 0.26 3klqB1 GLU 29 H 0.06 0.66 0.37 -0.55 8.60 9.15 3klqB1 GLU 29 HA 0.07 0.00 1.14 -0.75 4.29 4.75 3klqB1 GLU 29 HB2 0.18 0.00 -0.20 -0.04 2.09 2.04 3klqB1 GLU 29 HB3 0.19 0.00 0.00 -0.04 1.99 2.15 3klqB1 GLU 29 HG2 0.08 0.00 -0.39 -0.04 2.34 1.98 3klqB1 GLU 29 HG3 0.08 0.00 -0.56 -0.04 2.34 1.83 3klqB1 SER 30 H 0.08 0.70 0.31 -0.55 8.46 9.00 3klqB1 SER 30 HA -0.28 0.16 0.90 -0.75 4.49 4.52 3klqB1 SER 30 HB2 0.02 0.09 0.12 -0.04 3.95 4.14 3klqB1 SER 30 HB3 -0.01 0.07 0.21 -0.04 3.93 4.16 3klqB1 ILE 31 H -0.17 0.60 0.41 -0.55 8.25 8.55 3klqB1 ILE 31 HA -0.02 0.11 0.59 -0.75 4.18 4.12 3klqB1 ILE 31 HB -0.06 0.01 0.05 -0.04 1.89 1.84 3klqB1 ILE 31 HG12 0.01 -0.06 -0.30 -0.04 1.49 1.10 3klqB1 ILE 31 HG13 0.01 0.04 -0.13 -0.04 1.21 1.09 3klqB1 ILE 31 HG23 -0.02 0.02 -0.09 -0.04 0.93 0.80 3klqB1 ILE 31 HD13 0.03 -0.00 -0.16 -0.04 0.88 0.70 3klqB1 ASP 32 H -0.13 0.17 0.13 -0.55 8.40 8.02 3klqB1 ASP 32 HA -0.02 0.13 0.42 -0.75 4.63 4.40 3klqB1 ASP 32 HB2 -0.01 -0.03 0.10 -0.04 2.71 2.73 3klqB1 ASP 32 HB3 0.01 0.08 0.09 -0.04 2.70 2.85 3klqB1 ALA 33 H -0.05 -0.05 -0.33 -0.55 8.40 7.42 3klqB1 ALA 33 HA 0.00 0.22 0.67 -0.75 4.34 4.48 3klqB1 ALA 33 HB3 0.00 -0.01 0.01 -0.04 1.41 1.37 3klqB1 MET 34 H -0.01 0.09 -0.51 -0.55 8.47 7.49 3klqB1 MET 34 HA 0.01 0.03 0.33 -0.75 4.52 4.13 3klqB1 MET 34 HB2 0.00 0.09 -0.12 -0.04 2.15 2.08 3klqB1 MET 34 HB3 0.01 -0.05 0.22 -0.04 2.03 2.16 3klqB1 MET 34 HG2 -0.00 0.12 -0.04 -0.04 2.63 2.67 3klqB1 MET 34 HG3 0.00 -0.04 0.01 -0.04 2.56 2.49 3klqB1 MET 34 HE3 -0.00 0.02 0.03 -0.04 2.10 2.10 3klqB1 LYS 35 H 0.02 0.26 -0.01 -0.55 8.42 8.14 3klqB1 LYS 35 HA 0.03 0.15 0.81 -0.75 4.32 4.55 3klqB1 LYS 35 HB2 0.01 0.22 -0.28 -0.04 1.87 1.78 3klqB1 LYS 35 HB3 0.02 -0.16 -0.10 -0.04 1.79 1.50 3klqB1 LYS 35 HG2 0.02 0.18 -0.30 -0.04 1.46 1.31 3klqB1 LYS 35 HG3 0.02 -0.00 0.03 -0.04 1.46 1.46 3klqB1 THR 36 H 0.04 0.19 0.12 -0.55 8.28 8.08 3klqB1 THR 36 HA 0.05 -0.04 0.75 -0.75 4.39 4.39 3klqB1 THR 36 HB 0.03 0.04 0.09 -0.04 4.32 4.44 3klqB1 THR 36 HG23 0.02 -0.00 -0.15 -0.04 1.22 1.04 3klqB1 ILE 37 H -0.00 0.65 0.52 -0.55 8.25 8.87 3klqB1 ILE 37 HA 0.01 0.16 0.72 -0.75 4.18 4.31 3klqB1 ILE 37 HB -0.09 -0.02 0.10 -0.04 1.89 1.84 3klqB1 ILE 37 HG12 0.09 -0.13 -0.01 -0.04 1.49 1.41 3klqB1 ILE 37 HG13 0.15 -0.02 -0.08 -0.04 1.21 1.21 3klqB1 ILE 37 HG23 -0.04 0.00 -0.09 -0.04 0.93 0.76 3klqB1 ILE 37 HD13 0.06 0.01 -0.13 -0.04 0.88 0.79 3klqB1 GLU 38 H -0.05 0.31 0.34 -0.55 8.60 8.65 3klqB1 GLU 38 HA 0.04 0.15 0.63 -0.75 4.29 4.36 3klqB1 GLU 38 HB2 0.04 0.14 -0.28 -0.04 2.09 1.96 3klqB1 GLU 38 HB3 0.13 -0.10 -0.05 -0.04 1.99 1.93 3klqB1 GLU 38 HG2 0.17 0.08 -0.10 -0.04 2.34 2.45 3klqB1 GLU 38 HG3 0.07 0.06 0.13 -0.04 2.34 2.56 3klqB1 GLU 39 H 0.07 0.30 0.22 -0.55 8.60 8.64 3klqB1 GLU 39 HA 0.16 0.27 0.99 -0.75 4.29 4.95 3klqB1 GLU 39 HB2 0.02 -0.01 0.05 -0.04 2.09 2.12 3klqB1 GLU 39 HB3 0.01 0.04 -0.01 -0.04 1.99 1.98 3klqB1 GLU 39 HG2 -0.01 -0.01 -0.05 -0.04 2.34 2.23 3klqB1 GLU 39 HG3 0.02 -0.07 -0.31 -0.04 2.34 1.93 3klqB1 ILE 40 H 0.02 0.59 0.35 -0.55 8.25 8.66 3klqB1 ILE 40 HA -0.05 0.20 0.88 -0.75 4.18 4.46 3klqB1 ILE 40 HB -0.17 0.04 0.02 -0.04 1.89 1.74 3klqB1 ILE 40 HG12 -0.49 0.03 -0.06 -0.04 1.49 0.93 3klqB1 ILE 40 HG13 -0.26 -0.02 -0.30 -0.04 1.21 0.60 3klqB1 ILE 40 HG23 -0.13 0.01 -0.21 -0.04 0.93 0.57 3klqB1 ILE 40 HD13 -0.77 -0.01 -0.39 -0.04 0.88 -0.34 3klqB1 THR 41 H -0.06 0.25 0.16 -0.55 8.28 8.08 3klqB1 THR 41 HA -0.03 0.28 1.04 -0.75 4.39 4.92 3klqB1 THR 41 HB -0.04 -0.01 0.02 -0.04 4.32 4.25 3klqB1 THR 41 HG23 -0.04 0.00 -0.28 -0.04 1.22 0.86 3klqB1 ILE 42 H 0.01 0.72 0.29 -0.55 8.25 8.72 3klqB1 ILE 42 HA -0.02 0.14 0.81 -0.75 4.18 4.35 3klqB1 ILE 42 HB 0.03 -0.02 0.01 -0.04 1.89 1.87 3klqB1 ILE 42 HG12 -0.05 0.05 -0.30 -0.04 1.49 1.15 3klqB1 ILE 42 HG13 -0.06 -0.10 -0.50 -0.04 1.21 0.51 3klqB1 ILE 42 HG23 0.00 0.05 -0.44 -0.04 0.93 0.50 3klqB1 ILE 42 HD13 -0.03 0.00 -0.25 -0.04 0.88 0.57 3klqB1 ALA 43 H -0.01 0.16 -0.02 -0.55 8.40 7.99 3klqB1 ALA 43 HA 0.00 0.02 0.51 -0.75 4.34 4.12 3klqB1 ALA 43 HB3 -0.01 0.02 0.05 -0.04 1.41 1.43 3klqB1 GLY 44 H 0.09 0.53 -0.12 -0.55 8.43 8.38 3klqB1 GLY 44 HA2 0.07 -0.06 0.15 -0.51 4.01 3.67 3klqB1 GLY 44 HA3 0.03 0.18 0.47 -0.51 4.01 4.18 3klqB1 SER 45 H 0.02 0.26 0.21 -0.55 8.46 8.40 3klqB1 SER 45 HA -0.00 0.17 0.60 -0.75 4.49 4.50 3klqB1 SER 45 HB2 0.01 0.06 0.19 -0.04 3.95 4.17 3klqB1 SER 45 HB3 0.00 0.01 0.14 -0.04 3.93 4.04 3klqB1 GLY 46 H -0.01 0.58 0.39 -0.55 8.43 8.85 3klqB1 GLY 46 HA2 -0.01 -0.01 0.35 -0.51 4.01 3.83 3klqB1 GLY 46 HA3 -0.01 0.14 0.47 -0.51 4.01 4.10 3klqB1 LYS 47 H -0.03 0.24 0.23 -0.55 8.42 8.30 3klqB1 LYS 47 HA -0.04 0.30 1.17 -0.75 4.32 5.00 3klqB1 LYS 47 HB2 -0.03 -0.02 0.05 -0.04 1.87 1.83 3klqB1 LYS 47 HB3 -0.04 -0.02 0.01 -0.04 1.79 1.70 3klqB1 LYS 47 HG2 -0.04 0.02 -0.10 -0.04 1.46 1.31 3klqB1 LYS 47 HG3 -0.03 -0.08 -0.27 -0.04 1.46 1.04 3klqB1 LYS 47 HD2 -0.02 0.00 -0.05 -0.04 1.69 1.58 3klqB1 LYS 47 HD3 -0.03 -0.02 -0.09 -0.04 1.68 1.50 3klqB1 LYS 47 HE2 -0.03 0.00 -0.09 -0.04 2.99 2.83 3klqB1 LYS 47 HE3 -0.02 0.02 -0.07 -0.04 2.99 2.87 3klqB1 ALA 48 H -0.08 0.56 0.38 -0.55 8.40 8.71 3klqB1 ALA 48 HA -0.08 0.13 0.64 -0.75 4.34 4.28 3klqB1 ALA 48 HB3 -0.12 0.03 -0.09 -0.04 1.41 1.19 3klqB1 SER 49 H -0.11 0.24 0.17 -0.55 8.46 8.22 3klqB1 SER 49 HA -0.12 0.11 1.11 -0.75 4.49 4.83 3klqB1 SER 49 HB2 -0.04 0.01 0.05 -0.04 3.95 3.93 3klqB1 SER 49 HB3 -0.01 0.11 0.01 -0.04 3.93 4.01 3klqB1 PHE 50 H 0.03 0.42 0.26 -0.55 8.34 8.49 3klqB1 PHE 50 HA -0.03 0.05 0.58 -0.75 4.62 4.47 3klqB1 PHE 50 HB2 -0.05 -0.06 0.07 -0.04 3.15 3.07 3klqB1 PHE 50 HB3 -0.05 0.08 0.05 -0.04 3.06 3.10 3klqB1 PHE 50 HD2 -0.03 0.01 -0.12 -0.04 7.28 7.09 3klqB1 PHE 50 HE2 -0.02 0.04 -0.22 -0.04 7.38 7.13 3klqB1 PHE 50 HZ -0.04 0.00 -0.52 -0.04 7.32 6.73 3klqB1 SER 51 H 0.13 0.06 0.09 -0.55 8.46 8.19 3klqB1 SER 51 HA 0.02 0.10 0.54 -0.75 4.49 4.40 3klqB1 SER 51 HB2 0.02 -0.01 0.01 -0.04 3.95 3.93 3klqB1 SER 51 HB3 0.00 0.06 0.07 -0.04 3.93 4.03 3klqB1 PRO 52 HA -0.00 0.15 0.37 -0.51 4.44 4.45 3klqB1 PRO 52 HB2 -0.03 -0.01 -0.14 -0.04 2.28 2.07 3klqB1 PRO 52 HB3 -0.00 -0.03 -0.15 -0.04 2.02 1.81 3klqB1 PRO 52 HG2 -0.01 0.03 -0.00 -0.04 2.03 2.01 3klqB1 PRO 52 HG3 0.00 0.02 -0.02 -0.04 2.03 1.99 3klqB1 PRO 52 HD2 -0.01 0.09 0.15 -0.04 3.68 3.87 3klqB1 PRO 52 HD3 0.00 0.13 0.20 -0.04 3.65 3.94 3klqB1 LEU 53 H -0.04 0.52 0.32 -0.55 8.37 8.63 3klqB1 LEU 53 HA -0.21 0.12 0.78 -0.75 4.35 4.29 3klqB1 LEU 53 HB2 0.03 -0.07 0.11 -0.04 1.64 1.67 3klqB1 LEU 53 HB3 -0.34 0.02 -0.04 -0.04 1.64 1.24 3klqB1 LEU 53 HG -0.15 0.07 -0.02 -0.04 1.64 1.49 3klqB1 LEU 53 HD13 -0.49 -0.02 -0.12 -0.04 0.93 0.26 3klqB1 LEU 53 HD23 -0.18 0.01 -0.05 -0.04 0.89 0.62 3klqB1 THR 54 H -0.40 0.19 0.15 -0.55 8.28 7.67 3klqB1 THR 54 HA -0.16 0.29 1.17 -0.75 4.39 4.94 3klqB1 THR 54 HB -0.10 0.01 -0.03 -0.04 4.32 4.16 3klqB1 THR 54 HG23 -0.08 0.01 -0.25 -0.04 1.22 0.86 3klqB1 PHE 55 H 0.04 0.65 0.39 -0.55 8.34 8.87 3klqB1 PHE 55 HA -0.12 0.14 0.88 -0.75 4.62 4.77 3klqB1 PHE 55 HB2 -0.07 -0.03 -0.09 -0.04 3.15 2.92 3klqB1 PHE 55 HB3 -0.13 0.01 0.02 -0.04 3.06 2.92 3klqB1 PHE 55 HD2 -0.43 0.04 -0.17 -0.04 7.28 6.68 3klqB1 PHE 55 HE2 -0.30 -0.02 -0.18 -0.04 7.38 6.84 3klqB1 PHE 55 HZ 0.02 -0.04 -0.16 -0.04 7.32 7.10 3klqB1 THR 56 H 0.08 0.13 0.17 -0.55 8.28 8.11 3klqB1 THR 56 HA 0.06 0.29 0.93 -0.75 4.39 4.91 3klqB1 THR 56 HB 0.04 0.06 0.13 -0.04 4.32 4.51 3klqB1 THR 56 HG23 0.01 0.01 -0.22 -0.04 1.22 0.97 3klqB1 THR 57 H 0.13 0.07 0.09 -0.55 8.28 8.02 3klqB1 THR 57 HA 0.05 0.21 0.95 -0.75 4.39 4.85 3klqB1 THR 57 HB 0.10 0.12 0.02 -0.04 4.32 4.52 3klqB1 THR 57 HG23 0.07 -0.01 -0.16 -0.04 1.22 1.08 3klqB1 VAL 58 H -0.03 0.12 0.09 -0.55 8.24 7.86 3klqB1 VAL 58 HA -0.13 0.06 0.47 -0.75 4.13 3.78 3klqB1 VAL 58 HB -0.22 0.12 0.16 -0.04 2.12 2.14 3klqB1 VAL 58 HG13 -0.59 -0.02 -0.19 -0.04 0.97 0.13 3klqB1 VAL 58 HG23 -0.02 -0.00 0.01 -0.04 0.95 0.89 3klqB1 GLY 59 H -0.15 0.53 0.43 -0.55 8.43 8.69 3klqB1 GLY 59 HA2 -0.10 0.01 0.38 -0.51 4.01 3.79 3klqB1 GLY 59 HA3 -0.28 0.15 0.53 -0.51 4.01 3.90 3klqB1 GLN 60 H -0.37 0.22 0.21 -0.55 8.47 7.98 3klqB1 GLN 60 HA -0.14 0.29 1.17 -0.75 4.36 4.93 3klqB1 GLN 60 HB2 -0.15 -0.01 0.14 -0.04 2.15 2.08 3klqB1 GLN 60 HB3 -0.11 0.01 -0.02 -0.04 2.02 1.86 3klqB1 GLN 60 HG2 -0.06 0.02 -0.01 -0.04 2.40 2.31 3klqB1 GLN 60 HG3 0.01 -0.07 -0.16 -0.04 2.39 2.13 3klqB1 GLN 60 HE21 -0.20 0.02 -0.05 -0.04 6.97 6.70 3klqB1 GLN 60 HE22 -0.21 -0.00 -0.07 -0.04 7.69 7.37 3klqB1 TYR 61 H 0.02 0.72 0.37 -0.55 8.29 8.85 3klqB1 TYR 61 HA -0.02 0.12 0.91 -0.75 4.56 4.81 3klqB1 TYR 61 HB2 0.19 -0.01 0.10 -0.04 3.06 3.30 3klqB1 TYR 61 HB3 0.16 -0.02 0.00 -0.04 2.98 3.09 3klqB1 TYR 61 HD2 -0.18 0.01 -0.10 -0.04 7.15 6.84 3klqB1 TYR 61 HE2 -0.10 0.04 -0.12 -0.04 6.85 6.63 3klqB1 THR 62 H -0.10 0.13 0.28 -0.55 8.28 8.04 3klqB1 THR 62 HA 0.08 0.31 1.06 -0.75 4.39 5.09 3klqB1 THR 62 HB -0.06 -0.09 0.17 -0.04 4.32 4.30 3klqB1 THR 62 HG23 0.01 0.02 -0.01 -0.04 1.22 1.20 3klqB1 TYR 63 H 0.21 0.78 0.54 -0.55 8.29 9.26 3klqB1 TYR 63 HA 0.06 0.06 1.19 -0.75 4.56 5.11 3klqB1 TYR 63 HB2 0.05 0.00 0.03 -0.04 3.06 3.10 3klqB1 TYR 63 HB3 0.01 0.03 0.12 -0.04 2.98 3.09 3klqB1 TYR 63 HD2 0.05 0.05 -0.30 -0.04 7.15 6.91 3klqB1 TYR 63 HE2 0.14 0.03 -0.15 -0.04 6.85 6.82 3klqB1 ARG 64 H 0.19 0.54 0.45 -0.55 8.46 9.09 3klqB1 ARG 64 HA 0.19 0.00 0.81 -0.75 4.34 4.59 3klqB1 ARG 64 HB2 0.21 0.00 0.07 -0.04 1.90 2.14 3klqB1 ARG 64 HB3 0.13 0.00 0.07 -0.04 1.80 1.96 3klqB1 ARG 64 HG2 0.12 -0.05 -0.08 -0.04 1.67 1.63 3klqB1 ARG 64 HG3 0.25 0.00 -0.06 -0.04 1.67 1.82 3klqB1 ARG 64 HD2 0.09 0.00 -0.12 -0.04 3.22 3.15 3klqB1 ARG 64 HD3 0.06 0.00 -0.08 -0.04 3.22 3.15 3klqB1 VAL 65 H 0.30 0.67 0.37 -0.55 8.24 9.02 3klqB1 VAL 65 HA 0.11 0.40 1.11 -0.75 4.13 4.99 3klqB1 VAL 65 HB 0.27 -0.04 0.07 -0.04 2.12 2.38 3klqB1 VAL 65 HG13 0.40 0.03 -0.18 -0.04 0.97 1.17 3klqB1 VAL 65 HG23 0.03 -0.03 -0.19 -0.04 0.95 0.72 3klqB1 TYR 66 H -0.16 0.46 0.34 -0.55 8.29 8.38 3klqB1 TYR 66 HA 0.33 0.23 0.79 -0.75 4.56 5.16 3klqB1 TYR 66 HB2 0.08 0.15 0.07 -0.04 3.06 3.32 3klqB1 TYR 66 HB3 0.15 -0.05 -0.14 -0.04 2.98 2.90 3klqB1 TYR 66 HD2 0.05 0.07 -0.37 -0.04 7.15 6.86 3klqB1 TYR 66 HE2 0.03 -0.02 -0.18 -0.04 6.85 6.65 3klqB1 GLN 67 H -0.08 0.34 0.18 -0.55 8.47 8.37 3klqB1 GLN 67 HA -0.37 0.08 0.92 -0.75 4.36 4.25 3klqB1 GLN 67 HB2 -1.20 -0.10 0.06 -0.04 2.15 0.87 3klqB1 GLN 67 HB3 -0.22 0.23 0.18 -0.04 2.02 2.17 3klqB1 GLN 67 HG2 -0.01 0.19 -0.07 -0.04 2.40 2.46 3klqB1 GLN 67 HG3 -0.17 0.13 0.05 -0.04 2.39 2.36 3klqB1 GLN 67 HE21 -0.21 -0.00 -0.08 -0.04 6.97 6.63 3klqB1 GLN 67 HE22 -0.13 0.03 -0.15 -0.04 7.69 7.40 3klqB1 LYS 68 H -0.07 0.56 0.31 -0.55 8.42 8.66 3klqB1 LYS 68 HA 0.13 0.06 0.48 -0.75 4.32 4.24 3klqB1 LYS 68 HB2 0.01 -0.06 0.06 -0.04 1.87 1.84 3klqB1 LYS 68 HB3 0.04 0.06 0.07 -0.04 1.79 1.92 3klqB1 LYS 68 HG2 -0.07 -0.04 -0.20 -0.04 1.46 1.12 3klqB1 LYS 68 HG3 -0.01 -0.03 -0.10 -0.04 1.46 1.28 3klqB1 LYS 68 HD2 0.16 0.03 -0.14 -0.04 1.69 1.70 3klqB1 LYS 68 HD3 -0.03 -0.07 -0.11 -0.04 1.68 1.43 3klqB1 LYS 68 HE2 0.06 -0.03 -0.05 -0.04 2.99 2.93 3klqB1 LYS 68 HE3 0.08 0.08 0.01 -0.04 2.99 3.11 3klqB1 PRO 69 HA 0.08 -0.01 0.46 -0.51 4.44 4.46 3klqB1 PRO 69 HB2 0.04 0.04 -0.05 -0.04 2.28 2.26 3klqB1 PRO 69 HB3 0.05 0.04 0.09 -0.04 2.02 2.15 3klqB1 PRO 69 HG2 0.04 0.03 0.06 -0.04 2.03 2.12 3klqB1 PRO 69 HG3 0.05 0.05 0.08 -0.04 2.03 2.17 3klqB1 PRO 69 HD2 0.07 0.06 0.17 -0.04 3.68 3.93 3klqB1 PRO 69 HD3 0.10 0.14 0.18 -0.04 3.65 4.03 3klqB1 SER 70 H 0.10 0.02 0.18 -0.55 8.46 8.22 3klqB1 SER 70 HA -0.03 0.05 0.45 -0.75 4.49 4.20 3klqB1 SER 70 HB2 0.30 -0.11 -0.03 -0.04 3.95 4.06 3klqB1 SER 70 HB3 0.13 0.20 0.08 -0.04 3.93 4.29 3klqB1 GLN 71 H -0.19 0.16 0.20 -0.55 8.47 8.10 3klqB1 GLN 71 HA -0.04 0.15 0.56 -0.75 4.36 4.28 3klqB1 GLN 71 HB2 -0.14 0.01 0.09 -0.04 2.15 2.06 3klqB1 GLN 71 HB3 -0.07 -0.01 0.08 -0.04 2.02 1.98 3klqB1 GLN 71 HG2 -0.08 0.04 0.02 -0.04 2.40 2.34 3klqB1 GLN 71 HG3 -0.06 -0.02 -0.00 -0.04 2.39 2.26 3klqB1 GLN 71 HE21 -0.01 -0.00 -0.03 -0.04 6.97 6.88 3klqB1 GLN 71 HE22 -0.03 -0.02 -0.02 -0.04 7.69 7.58 3klqB1 ASN 72 H -0.15 0.05 -0.13 -0.55 8.53 7.75 3klqB1 ASN 72 HA -0.01 0.14 0.81 -0.75 4.76 4.95 3klqB1 ASN 72 HB2 -0.15 0.06 0.04 -0.04 2.88 2.79 3klqB1 ASN 72 HB3 -0.07 -0.01 0.10 -0.04 2.79 2.76 3klqB1 ASN 72 HD21 0.13 0.02 -0.01 -0.04 7.03 7.13 3klqB1 ASN 72 HD22 -0.03 0.03 0.00 -0.04 7.74 7.69 3klqB1 LYS 73 H 0.03 0.20 0.13 -0.55 8.42 8.23 3klqB1 ASP 74 H 0.12 -0.03 -0.43 -0.55 8.40 7.51 3klqB1 ASP 74 HA -0.03 0.16 0.43 -0.75 4.63 4.43 3klqB1 ASP 74 HB2 0.11 -0.05 -0.01 -0.04 2.71 2.72 3klqB1 ASP 74 HB3 -0.20 0.02 0.13 -0.04 2.70 2.60 3klqB1 TYR 75 H 0.24 0.51 -0.37 -0.55 8.29 8.12 3klqB1 TYR 75 HA 0.09 0.21 1.10 -0.75 4.56 5.21 3klqB1 TYR 75 HB2 0.19 -0.01 -0.07 -0.04 3.06 3.13 3klqB1 TYR 75 HB3 0.32 -0.01 -0.14 -0.04 2.98 3.11 3klqB1 TYR 75 HD2 0.12 -0.03 -0.32 -0.04 7.15 6.88 3klqB1 TYR 75 HE2 0.07 -0.04 -0.09 -0.04 6.85 6.75 3klqB1 GLN 76 H 0.20 0.64 0.29 -0.55 8.47 9.04 3klqB1 GLN 76 HA 0.14 0.13 0.94 -0.75 4.36 4.82 3klqB1 GLN 76 HB2 0.07 0.04 0.04 -0.04 2.15 2.25 3klqB1 GLN 76 HB3 0.08 -0.03 0.19 -0.04 2.02 2.21 3klqB1 GLN 76 HG2 0.08 0.28 -0.21 -0.04 2.40 2.50 3klqB1 GLN 76 HG3 0.07 -0.02 0.06 -0.04 2.39 2.45 3klqB1 GLN 76 HE21 0.03 -0.03 0.01 -0.04 6.97 6.95 3klqB1 GLN 76 HE22 0.04 0.02 0.02 -0.04 7.69 7.73 3klqB1 ALA 77 H 0.16 0.07 0.12 -0.55 8.40 8.20 3klqB1 ALA 77 HA 0.11 -0.02 0.46 -0.75 4.34 4.14 3klqB1 ALA 77 HB3 0.12 0.02 -0.01 -0.04 1.41 1.51 3klqB1 ASP 78 H 0.01 0.06 0.11 -0.55 8.40 8.04 3klqB1 ASP 78 HA 0.09 0.11 0.63 -0.75 4.63 4.70 3klqB1 ASP 78 HB2 0.12 -0.01 -0.11 -0.04 2.71 2.67 3klqB1 ASP 78 HB3 0.29 0.02 0.16 -0.04 2.70 3.12 3klqB1 THR 79 H 0.09 0.15 0.16 -0.55 8.28 8.14 3klqB1 THR 79 HA 0.10 0.21 0.49 -0.75 4.39 4.43 3klqB1 THR 79 HB 0.04 -0.01 0.13 -0.04 4.32 4.44 3klqB1 THR 79 HG23 0.05 0.04 -0.02 -0.04 1.22 1.25 3klqB1 THR 80 H 0.18 -0.04 -0.26 -0.55 8.28 7.62 3klqB1 THR 80 HA 0.02 0.04 0.46 -0.75 4.39 4.16 3klqB1 THR 80 HB 0.25 -0.00 0.06 -0.04 4.32 4.58 3klqB1 THR 80 HG23 -0.39 0.01 -0.07 -0.04 1.22 0.73 3klqB1 VAL 81 H -0.03 0.14 0.30 -0.55 8.24 8.10 3klqB1 VAL 81 HA 0.32 0.26 1.04 -0.75 4.13 5.00 3klqB1 VAL 81 HB 0.02 -0.06 0.16 -0.04 2.12 2.20 3klqB1 VAL 81 HG13 0.14 -0.02 -0.13 -0.04 0.97 0.92 3klqB1 VAL 81 HG23 0.03 0.05 -0.04 -0.04 0.95 0.95 3klqB1 PHE 82 H 0.47 0.71 0.37 -0.55 8.34 9.33 3klqB1 PHE 82 HA 0.06 0.19 1.18 -0.75 4.62 5.29 3klqB1 PHE 82 HB2 0.11 -0.01 0.14 -0.04 3.15 3.35 3klqB1 PHE 82 HB3 0.05 0.05 -0.08 -0.04 3.06 3.04 3klqB1 PHE 82 HD2 -0.00 0.06 -0.29 -0.04 7.28 7.01 3klqB1 PHE 82 HE2 -0.32 0.09 -0.13 -0.04 7.38 6.98 3klqB1 PHE 82 HZ -0.20 0.10 0.08 -0.04 7.32 7.26 3klqB1 ASP 83 H 0.11 0.59 0.31 -0.55 8.40 8.86 3klqB1 ASP 83 HA 0.13 0.15 0.97 -0.75 4.63 5.13 3klqB1 ASP 83 HB2 0.06 0.02 0.08 -0.04 2.71 2.84 3klqB1 ASP 83 HB3 0.07 0.02 0.03 -0.04 2.70 2.77 3klqB1 VAL 84 H 0.15 0.63 0.34 -0.55 8.24 8.82 3klqB1 VAL 84 HA 0.11 0.31 1.09 -0.75 4.13 4.89 3klqB1 VAL 84 HB 0.18 -0.12 -0.02 -0.04 2.12 2.12 3klqB1 VAL 84 HG13 0.07 0.01 -0.21 -0.04 0.97 0.80 3klqB1 VAL 84 HG23 0.11 -0.00 -0.30 -0.04 0.95 0.72 3klqB1 LEU 85 H 0.09 0.66 0.36 -0.55 8.37 8.94 3klqB1 LEU 85 HA 0.14 0.20 1.08 -0.75 4.35 5.01 3klqB1 LEU 85 HB2 0.04 -0.01 -0.05 -0.04 1.64 1.58 3klqB1 LEU 85 HB3 0.04 -0.05 0.14 -0.04 1.64 1.73 3klqB1 LEU 85 HG -0.03 0.00 -0.07 -0.04 1.64 1.50 3klqB1 LEU 85 HD13 -0.01 -0.01 -0.35 -0.04 0.93 0.52 3klqB1 LEU 85 HD23 0.01 0.02 -0.07 -0.04 0.89 0.81 3klqB1 VAL 86 H 0.21 0.75 0.38 -0.55 8.24 9.03 3klqB1 VAL 86 HA 0.08 0.26 1.02 -0.75 4.13 4.74 3klqB1 VAL 86 HB 0.24 -0.04 0.14 -0.04 2.12 2.41 3klqB1 VAL 86 HG13 -0.15 -0.01 -0.25 -0.04 0.97 0.52 3klqB1 VAL 86 HG23 0.13 -0.00 -0.19 -0.04 0.95 0.86 3klqB1 TYR 87 H 0.11 0.81 0.36 -0.55 8.29 9.03 3klqB1 TYR 87 HA -0.10 0.22 1.10 -0.75 4.56 5.03 3klqB1 TYR 87 HB2 -0.04 -0.01 -0.02 -0.04 3.06 2.95 3klqB1 TYR 87 HB3 -0.04 -0.04 0.17 -0.04 2.98 3.03 3klqB1 TYR 87 HD2 -0.08 0.05 -0.04 -0.04 7.15 7.04 3klqB1 TYR 87 HE2 -0.06 -0.01 -0.09 -0.04 6.85 6.65 3klqB1 VAL 88 H -0.14 0.75 0.37 -0.55 8.24 8.67 3klqB1 VAL 88 HA -0.25 0.31 1.08 -0.75 4.13 4.51 3klqB1 VAL 88 HB -0.05 0.03 0.22 -0.04 2.12 2.29 3klqB1 VAL 88 HG13 -0.14 -0.02 -0.27 -0.04 0.97 0.50 3klqB1 VAL 88 HG23 -0.46 -0.01 -0.20 -0.04 0.95 0.23 3klqB1 THR 89 H -0.33 0.55 0.33 -0.55 8.28 8.28 3klqB1 THR 89 HA -0.42 0.00 0.78 -0.75 4.39 3.99 3klqB1 THR 89 HB -0.21 0.00 0.16 -0.04 4.32 4.23 3klqB1 THR 89 HG23 -1.01 -0.01 -0.24 -0.04 1.22 -0.08 3klqB1 TYR 90 H -0.06 0.22 0.14 -0.55 8.29 8.03 3klqB1 TYR 90 HA -0.04 0.26 0.77 -0.75 4.56 4.80 3klqB1 TYR 90 HB2 -0.03 -0.01 0.03 -0.04 3.06 3.01 3klqB1 TYR 90 HB3 -0.02 0.04 -0.16 -0.04 2.98 2.81 3klqB1 TYR 90 HD2 -0.02 -0.02 -0.30 -0.04 7.15 6.77 3klqB1 TYR 90 HE2 -0.00 0.01 -0.06 -0.04 6.85 6.75 3klqB1 ASP 91 H 0.10 0.61 0.13 -0.55 8.40 8.70 3klqB1 ASP 91 HA 0.03 0.00 0.69 -0.75 4.63 4.60 3klqB1 ASP 91 HB2 0.02 0.00 0.17 -0.04 2.71 2.86 3klqB1 ASP 91 HB3 0.02 0.00 -0.02 -0.04 2.70 2.66 3klqB1 GLU 92 H 0.02 0.19 0.14 -0.55 8.60 8.41 3klqB1 GLU 92 HA 0.02 0.15 0.24 -0.75 4.29 3.95 3klqB1 GLU 92 HB2 0.01 -0.01 0.09 -0.04 2.09 2.15 3klqB1 GLU 92 HB3 0.01 0.07 0.09 -0.04 1.99 2.12 3klqB1 GLU 92 HG2 0.02 0.05 0.04 -0.04 2.34 2.41 3klqB1 GLU 92 HG3 0.02 -0.07 0.11 -0.04 2.34 2.36 3klqB1 ASP 93 H 0.02 -0.03 -0.32 -0.55 8.40 7.52 3klqB1 ASP 93 HA 0.00 0.25 0.69 -0.75 4.63 4.82 3klqB1 ASP 93 HB2 0.01 0.07 0.14 -0.04 2.71 2.89 3klqB1 ASP 93 HB3 0.01 0.01 0.03 -0.04 2.70 2.71 3klqB1 GLY 94 H 0.03 0.44 -0.39 -0.55 8.43 7.96 3klqB1 GLY 94 HA2 -0.05 0.05 0.22 -0.51 4.01 3.71 3klqB1 GLY 94 HA3 -0.05 0.15 0.46 -0.51 4.01 4.06 3klqB1 THR 95 H 0.07 -0.08 -0.25 -0.55 8.28 7.46 3klqB1 THR 95 HA 0.13 0.25 0.78 -0.75 4.39 4.79 3klqB1 THR 95 HB 0.06 0.05 0.08 -0.04 4.32 4.46 3klqB1 THR 95 HG23 0.03 0.04 -0.14 -0.04 1.22 1.10 3klqB1 LEU 96 H 0.12 0.16 0.11 -0.55 8.37 8.20 3klqB1 LEU 96 HA -0.09 0.21 0.50 -0.75 4.35 4.21 3klqB1 LEU 96 HB2 0.02 0.01 -0.07 -0.04 1.64 1.57 3klqB1 LEU 96 HB3 -0.05 -0.02 -0.16 -0.04 1.64 1.37 3klqB1 LEU 96 HG 0.14 -0.02 -0.06 -0.04 1.64 1.65 3klqB1 LEU 96 HD13 0.04 0.02 -0.31 -0.04 0.93 0.64 3klqB1 LEU 96 HD23 -0.38 0.01 -0.25 -0.04 0.89 0.24 3klqB1 VAL 97 H -0.13 0.63 0.34 -0.55 8.24 8.53 3klqB1 VAL 97 HA -0.02 0.00 0.76 -0.75 4.13 4.12 3klqB1 VAL 97 HB -0.02 0.00 -0.05 -0.04 2.12 2.01 3klqB1 VAL 97 HG13 0.01 0.01 -0.24 -0.04 0.97 0.71 3klqB1 VAL 97 HG23 -0.07 0.01 -0.25 -0.04 0.95 0.59 3klqB1 ALA 98 H -0.02 0.27 0.14 -0.55 8.40 8.25 3klqB1 ALA 98 HA -0.10 0.30 0.98 -0.75 4.34 4.76 3klqB1 ALA 98 HB3 -0.01 0.02 -0.15 -0.04 1.41 1.24 3klqB1 LYS 99 H -0.01 0.68 0.33 -0.55 8.42 8.88 3klqB1 LYS 99 HA 0.02 0.16 0.95 -0.75 4.32 4.70 3klqB1 LYS 99 HB2 0.10 -0.00 0.10 -0.04 1.87 2.03 3klqB1 LYS 99 HB3 0.06 0.03 0.02 -0.04 1.79 1.85 3klqB1 LYS 99 HG2 0.02 0.05 -0.10 -0.04 1.46 1.39 3klqB1 LYS 99 HG3 -0.01 -0.09 -0.36 -0.04 1.46 0.96 3klqB1 LYS 99 HD2 0.08 -0.00 -0.08 -0.04 1.69 1.64 3klqB1 LYS 99 HD3 0.06 0.03 -0.05 -0.04 1.68 1.68 3klqB1 LYS 99 HE2 0.02 0.02 -0.07 -0.04 2.99 2.93 3klqB1 LYS 99 HE3 -0.00 -0.06 -0.14 -0.04 2.99 2.75 3klqB1 VAL 100 H 0.03 0.24 0.22 -0.55 8.24 8.18 3klqB1 VAL 100 HA 0.06 0.39 1.16 -0.75 4.13 4.98 3klqB1 VAL 100 HB 0.03 -0.02 0.10 -0.04 2.12 2.18 3klqB1 VAL 100 HG13 0.04 -0.00 -0.18 -0.04 0.97 0.79 3klqB1 VAL 100 HG23 0.03 0.00 -0.24 -0.04 0.95 0.71 3klqB1 ILE 101 H 0.05 0.53 0.40 -0.55 8.25 8.68 3klqB1 ILE 101 HA 0.03 0.16 0.86 -0.75 4.18 4.48 3klqB1 ILE 101 HB 0.03 0.04 0.09 -0.04 1.89 2.01 3klqB1 ILE 101 HG12 0.03 0.03 0.09 -0.04 1.49 1.60 3klqB1 ILE 101 HG13 0.04 -0.05 -0.04 -0.04 1.21 1.11 3klqB1 ILE 101 HG23 0.02 -0.01 -0.14 -0.04 0.93 0.77 3klqB1 ILE 101 HD13 -0.00 0.01 -0.06 -0.04 0.88 0.78 3klqB1 SER 102 H 0.05 0.24 0.24 -0.55 8.46 8.45 3klqB1 SER 102 HA 0.10 0.31 1.01 -0.75 4.49 5.16 3klqB1 SER 102 HB2 0.12 0.03 0.05 -0.04 3.95 4.11 3klqB1 SER 102 HB3 0.06 -0.06 -0.09 -0.04 3.93 3.79 3klqB1 ARG 103 H 0.16 0.59 0.35 -0.55 8.46 9.01 3klqB1 ARG 103 HA 0.16 -0.03 0.49 -0.75 4.34 4.21 3klqB1 ARG 103 HB2 0.03 0.17 0.04 -0.04 1.90 2.10 3klqB1 ARG 103 HB3 0.05 -0.00 -0.11 -0.04 1.80 1.70 3klqB1 ARG 103 HG2 0.05 -0.12 -0.18 -0.04 1.67 1.37 3klqB1 ARG 103 HG3 0.02 0.02 -0.34 -0.04 1.67 1.33 3klqB1 ARG 103 HD2 0.00 0.20 -0.37 -0.04 3.22 3.02 3klqB1 ARG 103 HD3 0.02 -0.03 -0.31 -0.04 3.22 2.85 3klqB1 ARG 104 H -0.05 0.15 0.12 -0.55 8.46 8.12 3klqB1 ARG 104 HA -0.69 0.12 0.77 -0.75 4.34 3.78 3klqB1 ARG 104 HB2 -0.17 -0.06 0.12 -0.04 1.90 1.76 3klqB1 ARG 104 HB3 -0.30 0.10 0.09 -0.04 1.80 1.65 3klqB1 ARG 104 HG2 -1.14 0.02 0.04 -0.04 1.67 0.55 3klqB1 ARG 104 HG3 -0.21 -0.03 0.06 -0.04 1.67 1.45 3klqB1 ARG 104 HD2 -0.10 -0.01 0.03 -0.04 3.22 3.10 3klqB1 ARG 104 HD3 -0.19 0.01 0.04 -0.04 3.22 3.04 3klqB1 ALA 105 H -0.19 0.65 0.43 -0.55 8.40 8.74 3klqB1 ALA 105 HA -0.03 -0.00 0.45 -0.75 4.34 4.00 3klqB1 ALA 105 HB3 -0.04 -0.01 0.13 -0.04 1.41 1.45 3klqB1 GLY 106 H -0.03 0.14 0.15 -0.55 8.43 8.15 3klqB1 GLY 106 HA2 -0.02 -0.02 0.38 -0.51 4.01 3.83 3klqB1 GLY 106 HA3 -0.04 0.13 0.69 -0.51 4.01 4.28 3klqB1 ASP 107 H -0.05 0.31 -0.49 -0.55 8.40 7.63 3klqB1 ASP 107 HA -0.02 -0.03 0.37 -0.75 4.63 4.19 3klqB1 ASP 107 HB2 -0.04 0.13 0.04 -0.04 2.71 2.81 3klqB1 ASP 107 HB3 -0.02 -0.02 0.03 -0.04 2.70 2.65 3klqB1 GLU 108 H -0.01 0.00 0.21 -0.55 8.60 8.26 3klqB1 GLU 108 HA -0.01 0.21 0.86 -0.75 4.29 4.60 3klqB1 GLU 108 HB2 -0.01 -0.05 0.19 -0.04 2.09 2.17 3klqB1 GLU 108 HB3 -0.01 -0.01 -0.03 -0.04 1.99 1.90 3klqB1 GLU 108 HG2 -0.01 0.09 -0.02 -0.04 2.34 2.36 3klqB1 GLU 108 HG3 -0.01 -0.02 0.03 -0.04 2.34 2.31 3klqB1 GLU 109 H -0.00 -0.04 0.14 -0.55 8.60 8.15 3klqB1 GLU 109 HA 0.01 0.10 0.56 -0.75 4.29 4.20 3klqB1 GLU 109 HB2 0.00 -0.03 0.11 -0.04 2.09 2.13 3klqB1 GLU 109 HB3 0.01 0.09 0.10 -0.04 1.99 2.15 3klqB1 LYS 110 H 0.02 0.05 0.19 -0.55 8.42 8.12 3klqB1 LYS 110 HA 0.04 0.15 0.64 -0.75 4.32 4.40 3klqB1 LYS 110 HB2 0.02 -0.07 0.14 -0.04 1.87 1.92 3klqB1 LYS 110 HB3 0.03 0.04 0.14 -0.04 1.79 1.96 3klqB1 LYS 110 HG2 0.03 0.02 0.03 -0.04 1.46 1.50 3klqB1 LYS 110 HG3 0.02 -0.00 0.05 -0.04 1.46 1.48 3klqB1 LYS 110 HD2 0.01 -0.01 0.06 -0.04 1.69 1.71 3klqB1 LYS 110 HD3 0.02 -0.04 0.07 -0.04 1.68 1.70 3klqB1 LYS 110 HE2 0.01 -0.02 0.01 -0.04 2.99 2.95 3klqB1 LYS 110 HE3 0.01 0.01 -0.01 -0.04 2.99 2.95 3klqB1 SER 111 H 0.09 0.51 0.33 -0.55 8.46 8.85 3klqB1 SER 111 HA 0.04 0.06 0.40 -0.75 4.49 4.24 3klqB1 SER 111 HB2 0.08 -0.01 0.14 -0.04 3.95 4.13 3klqB1 SER 111 HB3 0.06 0.10 -0.09 -0.04 3.93 3.96 3klqB1 ALA 112 H 0.00 0.12 0.09 -0.55 8.40 8.07 3klqB1 ALA 112 HA -0.07 0.04 0.53 -0.75 4.34 4.09 3klqB1 ALA 112 HB3 -0.06 0.02 0.02 -0.04 1.41 1.34 3klqB1 ILE 113 H -0.25 0.13 0.13 -0.55 8.25 7.71 3klqB1 ILE 113 HA -1.73 0.10 0.52 -0.75 4.18 2.33 3klqB1 ILE 113 HB -0.29 0.10 0.29 -0.04 1.89 1.95 3klqB1 ILE 113 HG12 -0.50 0.03 -0.07 -0.04 1.49 0.91 3klqB1 ILE 113 HG13 -0.24 -0.03 0.05 -0.04 1.21 0.95 3klqB1 ILE 113 HG23 -0.64 -0.01 -0.18 -0.04 0.93 0.06 3klqB1 ILE 113 HD13 -0.01 0.01 -0.06 -0.04 0.88 0.78 3klqB1 THR 114 H -0.91 0.30 0.18 -0.55 8.28 7.30 3klqB1 THR 114 HA -0.28 0.24 0.99 -0.75 4.39 4.59 3klqB1 THR 114 HB -0.09 -0.01 -0.02 -0.04 4.32 4.16 3klqB1 THR 114 HG23 -0.05 0.01 -0.16 -0.04 1.22 0.98 3klqB1 PHE 115 H -0.00 0.71 0.41 -0.55 8.34 8.90 3klqB1 PHE 115 HA 0.08 0.13 0.95 -0.75 4.62 5.03 3klqB1 PHE 115 HB2 -0.05 0.01 0.08 -0.04 3.15 3.15 3klqB1 PHE 115 HB3 -0.02 -0.05 0.05 -0.04 3.06 3.00 3klqB1 PHE 115 HD2 0.06 -0.01 -0.11 -0.04 7.28 7.19 3klqB1 PHE 115 HE2 0.17 0.16 -0.14 -0.04 7.38 7.53 3klqB1 PHE 115 HZ 0.24 0.04 -0.41 -0.04 7.32 7.14 3klqB1 LYS 116 H 0.14 0.10 0.07 -0.55 8.42 8.18 3klqB1 LYS 116 HA -0.01 0.42 1.06 -0.75 4.32 5.03 3klqB1 LYS 116 HB2 0.04 -0.07 0.16 -0.04 1.87 1.96 3klqB1 LYS 116 HB3 0.02 0.07 0.09 -0.04 1.79 1.93 3klqB1 LYS 116 HG2 0.01 0.09 -0.13 -0.04 1.46 1.38 3klqB1 LYS 116 HG3 0.03 -0.12 -0.49 -0.04 1.46 0.84 3klqB1 LYS 116 HD2 0.03 -0.03 -0.05 -0.04 1.69 1.60 3klqB1 LYS 116 HD3 0.02 0.02 -0.05 -0.04 1.68 1.63 3klqB1 LYS 116 HE2 0.01 -0.02 -0.14 -0.04 2.99 2.80 3klqB1 LYS 116 HE3 0.01 -0.01 -0.06 -0.04 2.99 2.89 3klqB1 PRO 117 HA -0.02 0.14 0.55 -0.51 4.44 4.60 3klqB1 PRO 117 HB2 -0.36 -0.01 -0.13 -0.04 2.28 1.73 3klqB1 PRO 117 HB3 -0.30 0.01 -0.03 -0.04 2.02 1.66 3klqB1 PRO 117 HG2 -1.61 0.08 -0.07 -0.04 2.03 0.38 3klqB1 PRO 117 HG3 -0.67 -0.06 0.01 -0.04 2.03 1.27 3klqB1 PRO 117 HD2 -0.25 0.26 0.06 -0.04 3.68 3.71 3klqB1 PRO 117 HD3 -0.16 0.04 -0.28 -0.04 3.65 3.21 3klqB1 LYS 118 H 0.10 0.50 0.30 -0.55 8.42 8.77 3klqB1 LYS 118 HA 0.07 0.12 0.98 -0.75 4.32 4.73 3klqB1 LYS 118 HB2 0.05 -0.02 0.13 -0.04 1.87 1.98 3klqB1 LYS 118 HB3 0.03 0.10 -0.01 -0.04 1.79 1.86 3klqB1 LYS 118 HG2 0.03 0.02 -0.04 -0.04 1.46 1.43 3klqB1 LYS 118 HG3 0.04 0.09 -0.08 -0.04 1.46 1.46 3klqB1 LYS 118 HD2 0.03 -0.02 0.01 -0.04 1.69 1.67 3klqB1 LYS 118 HD3 0.02 0.01 0.01 -0.04 1.68 1.68 3klqB1 LYS 118 HE2 0.02 0.00 0.00 -0.04 2.99 2.98 3klqB1 LYS 118 HE3 0.03 -0.01 0.02 -0.04 2.99 2.98 3klqB1 ARG 119 H 0.03 0.10 0.17 -0.55 8.46 8.20 3klqB1 ARG 119 HA -0.46 0.15 0.75 -0.75 4.34 4.03 3klqB1 ARG 119 HB2 -0.06 -0.08 0.17 -0.04 1.90 1.89 3klqB1 ARG 119 HB3 -0.15 0.09 -0.12 -0.04 1.80 1.58 3klqB1 ARG 119 HG2 -0.31 -0.07 0.02 -0.04 1.67 1.27 3klqB1 ARG 119 HG3 -0.08 -0.06 0.02 -0.04 1.67 1.51 3klqB1 LEU 120 H -0.20 0.70 0.34 -0.55 8.37 8.66 3klqB1 LEU 120 HA -0.03 -0.01 0.45 -0.75 4.35 4.00 3klqB1 LEU 120 HB2 -0.06 0.05 0.08 -0.04 1.64 1.67 3klqB1 LEU 120 HB3 -0.03 0.03 -0.06 -0.04 1.64 1.54 3klqB1 LEU 120 HG 0.01 -0.07 -0.21 -0.04 1.64 1.32 3klqB1 LEU 120 HD13 0.02 0.04 -0.14 -0.04 0.93 0.80 3klqB1 LEU 120 HD23 0.01 -0.01 -0.07 -0.04 0.89 0.77 3klqB1 VAL 121 H -0.03 0.11 0.12 -0.55 8.24 7.89 3klqB1 VAL 121 HA -0.04 0.12 0.24 -0.75 4.13 3.71 3klqB1 VAL 121 HB -0.01 0.07 0.05 -0.04 2.12 2.19 3klqB1 VAL 121 HG13 -0.02 0.01 -0.00 -0.04 0.97 0.91 3klqB1 VAL 121 HG23 -0.01 0.03 0.12 -0.04 0.95 1.05 3klqB1 PRO 123 HA -0.01 -0.08 0.24 -0.51 4.44 4.08 3klqB1 PRO 123 HB2 -0.01 -0.01 0.03 -0.04 2.28 2.26 3klqB1 PRO 123 HB3 -0.01 -0.02 0.07 -0.04 2.02 2.02 3klqB1 PRO 123 HG2 -0.01 -0.07 0.18 -0.04 2.03 2.09 3klqB1 PRO 123 HG3 -0.01 -0.02 0.08 -0.04 2.03 2.04 3klqB1 PRO 123 HD2 -0.02 -0.03 -0.02 -0.04 3.68 3.57 3klqB1 PRO 123 HD3 -0.01 -0.02 0.06 -0.04 3.65 3.64 3klqB1 ILE 124 H -0.01 0.07 -0.02 -0.55 8.25 7.74 3klqB1 ILE 124 HA -0.01 0.12 0.56 -0.75 4.18 4.10 3klqB1 ILE 124 HB -0.00 -0.07 0.09 -0.04 1.89 1.86 3klqB1 ILE 124 HG12 -0.00 -0.04 0.01 -0.04 1.49 1.42 3klqB1 ILE 124 HG13 -0.01 0.02 -0.01 -0.04 1.21 1.17 3klqB1 ILE 124 HG23 -0.00 0.02 -0.16 -0.04 0.93 0.75 3klqB1 ILE 124 HD13 -0.00 -0.00 0.01 -0.04 0.88 0.84 3klqB1 PRO 125 HA -0.01 0.07 0.49 -0.51 4.44 4.48 3klqB1 PRO 125 HB2 -0.01 0.03 -0.00 -0.04 2.28 2.26 3klqB1 PRO 125 HB3 -0.01 0.01 0.09 -0.04 2.02 2.07 3klqB1 PRO 125 HG2 -0.00 -0.02 0.08 -0.04 2.03 2.05 3klqB1 PRO 125 HG3 -0.01 0.03 0.07 -0.04 2.03 2.08 3klqB1 PRO 125 HD2 -0.01 0.04 0.20 -0.04 3.68 3.87 3klqB1 PRO 125 HD3 -0.01 0.21 0.25 -0.04 3.65 4.06 3klqB1 PRO 126 HA -0.01 0.03 0.49 -0.51 4.44 4.44 3klqB1 PRO 126 HB2 -0.01 0.19 0.06 -0.04 2.28 2.48 3klqB1 PRO 126 HB3 -0.01 -0.03 0.12 -0.04 2.02 2.06 3klqB1 PRO 126 HG2 -0.01 0.05 -0.01 -0.04 2.03 2.02 3klqB1 PRO 126 HG3 -0.01 -0.01 0.06 -0.04 2.03 2.03 3klqB1 PRO 126 HD2 -0.01 0.04 0.18 -0.04 3.68 3.85 3klqB1 PRO 126 HD3 -0.01 0.12 0.20 -0.04 3.65 3.92 3klqB1 ARG 127 H -0.01 0.03 0.13 -0.55 8.46 8.06 3klqB1 ARG 127 HA -0.01 0.07 0.60 -0.75 4.34 4.25 3klqB1 ARG 127 HB2 -0.01 -0.01 -0.01 -0.04 1.90 1.83 3klqB1 ARG 127 HB3 -0.01 0.03 0.11 -0.04 1.80 1.88 3klqB1 ARG 127 HG2 -0.01 -0.04 0.09 -0.04 1.67 1.67 3klqB1 ARG 127 HG3 -0.01 -0.00 0.04 -0.04 1.67 1.66 3klqB1 ARG 127 HD2 -0.01 0.06 -0.06 -0.04 3.22 3.17 3klqB1 ARG 127 HD3 -0.00 -0.01 -0.00 -0.04 3.22 3.16 3klqB1 GLN 128 H -0.01 0.07 0.11 -0.55 8.47 8.09 3klqB1 GLN 128 HA -0.02 0.16 0.68 -0.75 4.36 4.43 3klqB1 GLN 128 HB2 -0.02 -0.03 0.03 -0.04 2.15 2.09 3klqB1 GLN 128 HB3 -0.02 0.06 0.08 -0.04 2.02 2.10 3klqB1 GLN 128 HG2 -0.01 0.04 -0.03 -0.04 2.40 2.36 3klqB1 GLN 128 HG3 -0.01 -0.04 0.02 -0.04 2.39 2.32 3klqB1 GLN 128 HE21 -0.00 -0.03 0.00 -0.04 6.97 6.90 3klqB1 GLN 128 HE22 -0.01 0.02 -0.01 -0.04 7.69 7.66 3klqB1 PRO 129 HA -0.07 0.07 0.44 -0.51 4.44 4.36 3klqB1 PRO 129 HB2 -0.12 -0.01 -0.07 -0.04 2.28 2.04 3klqB1 PRO 129 HB3 -0.10 0.01 0.06 -0.04 2.02 1.96 3klqB1 PRO 129 HG2 -0.05 0.01 0.07 -0.04 2.03 2.02 3klqB1 PRO 129 HG3 -0.05 0.05 0.08 -0.04 2.03 2.07 3klqB1 PRO 129 HD2 -0.04 0.08 0.19 -0.04 3.68 3.87 3klqB1 PRO 129 HD3 -0.03 0.16 0.24 -0.04 3.65 3.98 3klqB1 ASP 130 H -0.11 0.25 0.17 -0.55 8.40 8.17 3klqB1 ASP 130 HA -0.14 -0.02 0.33 -0.75 4.63 4.05 3klqB1 ASP 130 HB2 -0.03 0.07 -0.32 -0.04 2.71 2.39 3klqB1 ASP 130 HB3 -0.01 0.07 -0.03 -0.04 2.70 2.69 3klqB1 PHE 131 H 0.00 0.08 0.11 -0.55 8.34 7.98 3klqB1 PHE 131 HA 0.00 -0.02 0.57 -0.75 4.62 4.41 3klqB1 PHE 131 HB2 0.00 0.02 0.07 -0.04 3.15 3.20 3klqB1 PHE 131 HB3 0.00 0.00 0.08 -0.04 3.06 3.10 3klqB1 PHE 131 HD2 0.00 -0.02 0.05 -0.04 7.28 7.27 3klqB1 PHE 131 HE2 0.00 0.01 -0.00 -0.04 7.38 7.35 3klqB1 PHE 131 HZ 0.00 0.01 -0.01 -0.04 7.32 7.28 3klqB1 PRO 132 HA 0.32 0.05 0.22 -0.51 4.44 4.52 3klqB1 PRO 132 HB2 0.07 0.05 0.08 -0.04 2.28 2.43 3klqB1 PRO 132 HB3 0.07 0.02 0.06 -0.04 2.02 2.13 3klqB1 PRO 132 HG2 0.04 0.04 0.06 -0.04 2.03 2.13 3klqB1 PRO 132 HG3 0.06 0.02 -0.04 -0.04 2.03 2.03 3klqB1 PRO 132 HD2 0.06 0.08 0.23 -0.04 3.68 4.00 3klqB1 PRO 132 HD3 0.07 0.19 0.24 -0.04 3.65 4.11