============================================================================= 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 1 0.900 35.324 5.010 55.987 -99.200 -91.000 PHE 5 1.000 34.032 2.580 42.371 -99.200 -91.000 HIS 16 0.900 26.372 8.260 51.529 -99.200 -91.000 TYR 21 0.840 24.806 10.432 44.974 -99.200 -91.000 HIS 68 0.900 22.402 21.894 18.821 -99.200 -91.000 TYR 72 0.840 11.904 15.905 23.793 -99.200 -91.000 TRP 79 1.040 14.462 7.378 28.423 -99.200 -91.000 TRP6 79 1.020 16.171 8.005 29.949 -99.200 -91.000 TRP 82 1.040 20.069 1.893 27.777 -99.200 -91.000 TRP6 82 1.020 21.802 1.357 26.266 -99.200 -91.000 PHE 83 1.000 17.014 3.490 30.912 -99.200 -91.000 TRP 103 1.040 30.812 17.170 24.639 -99.200 -91.000 TRP6 103 1.020 31.434 18.175 26.686 -99.200 -91.000 HIS 115 0.900 27.333 -10.063 46.401 -99.200 -91.000 HIS 116 0.900 21.159 -8.305 41.137 -99.200 -91.000 HIS 117 0.900 28.727 -11.639 41.967 -99.200 -91.000 HIS 118 0.900 25.758 -6.827 36.308 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3k12D1 HIS 4 HA 0.06 -0.11 0.21 -0.75 4.63 4.03 3k12D1 HIS 4 HB2 0.02 0.02 -0.04 -0.04 3.26 3.22 3k12D1 HIS 4 HB3 0.02 0.01 0.05 -0.04 3.20 3.23 3k12D1 HIS 4 HD2 0.02 0.01 0.02 -0.04 6.97 6.97 3k12D1 HIS 4 HE1 0.01 -0.02 0.02 -0.04 7.75 7.72 3k12D1 ILE 5 H 0.15 0.00 0.12 -0.55 8.25 7.96 3k12D1 ILE 5 HA 0.15 0.28 0.71 -0.75 4.18 4.56 3k12D1 ILE 5 HB 0.04 -0.08 0.11 -0.04 1.89 1.92 3k12D1 ILE 5 HG12 0.00 0.06 0.03 -0.04 1.49 1.54 3k12D1 ILE 5 HG13 0.06 -0.08 0.09 -0.04 1.21 1.25 3k12D1 ILE 5 HG23 0.04 0.00 -0.19 -0.04 0.93 0.75 3k12D1 ILE 5 HD13 -0.07 -0.01 0.00 -0.04 0.88 0.76 3k12D1 GLU 6 H 0.13 0.55 0.41 -0.55 8.60 9.14 3k12D1 GLU 6 HA -0.07 0.13 0.93 -0.75 4.29 4.52 3k12D1 GLU 6 HB2 0.22 -0.01 0.20 -0.04 2.09 2.46 3k12D1 GLU 6 HB3 -0.18 -0.01 0.04 -0.04 1.99 1.81 3k12D1 GLU 6 HG2 0.02 -0.04 0.01 -0.04 2.34 2.29 3k12D1 GLU 6 HG3 0.09 0.16 -0.17 -0.04 2.34 2.38 3k12D1 ARG 7 H -0.27 0.20 0.15 -0.55 8.46 7.99 3k12D1 ARG 7 HA 0.01 0.23 1.02 -0.75 4.34 4.85 3k12D1 ARG 7 HB2 -0.11 -0.02 0.02 -0.04 1.90 1.76 3k12D1 ARG 7 HB3 -0.04 -0.03 -0.04 -0.04 1.80 1.65 3k12D1 ARG 7 HG2 0.02 0.10 -0.05 -0.04 1.67 1.70 3k12D1 ARG 7 HG3 -0.02 -0.03 -0.32 -0.04 1.67 1.26 3k12D1 ARG 7 HD2 -0.03 -0.01 -0.07 -0.04 3.22 3.06 3k12D1 ARG 7 HD3 -0.01 -0.03 -0.06 -0.04 3.22 3.08 3k12D1 PHE 8 H 0.17 0.29 0.18 -0.55 8.34 8.42 3k12D1 PHE 8 HA 0.02 0.12 0.89 -0.75 4.62 4.89 3k12D1 PHE 8 HB2 0.03 0.05 -0.01 -0.04 3.15 3.17 3k12D1 PHE 8 HB3 0.02 -0.01 -0.01 -0.04 3.06 3.02 3k12D1 PHE 8 HD2 0.04 0.01 -0.10 -0.04 7.28 7.18 3k12D1 PHE 8 HE2 0.05 0.04 -0.11 -0.04 7.38 7.31 3k12D1 PHE 8 HZ 0.05 0.03 -0.07 -0.04 7.32 7.28 3k12D1 GLU 9 H 0.11 0.17 0.16 -0.55 8.60 8.49 3k12D1 GLU 9 HA 0.06 0.04 0.38 -0.75 4.29 4.01 3k12D1 GLU 9 HB2 0.09 0.07 0.01 -0.04 2.09 2.22 3k12D1 GLU 9 HB3 0.05 0.01 0.17 -0.04 1.99 2.18 3k12D1 GLU 9 HG2 0.06 0.02 0.06 -0.04 2.34 2.44 3k12D1 GLU 9 HG3 0.12 -0.03 -0.06 -0.04 2.34 2.33 3k12D1 VAL 10 H 0.02 0.12 0.06 -0.55 8.24 7.89 3k12D1 VAL 10 HA 0.02 0.28 0.84 -0.75 4.13 4.51 3k12D1 VAL 10 HB -0.01 -0.02 -0.00 -0.04 2.12 2.04 3k12D1 VAL 10 HG13 -0.01 0.02 -0.16 -0.04 0.97 0.78 3k12D1 VAL 10 HG23 -0.02 -0.02 -0.32 -0.04 0.95 0.55 3k12D1 VAL 11 H 0.01 0.74 0.34 -0.55 8.24 8.78 3k12D1 VAL 11 HA 0.01 0.15 0.63 -0.75 4.13 4.16 3k12D1 VAL 11 HB 0.01 -0.11 0.18 -0.04 2.12 2.16 3k12D1 VAL 11 HG13 0.02 0.02 -0.17 -0.04 0.97 0.80 3k12D1 VAL 11 HG23 0.02 -0.02 -0.00 -0.04 0.95 0.91 3k12D1 LYS 12 H 0.01 0.14 0.13 -0.55 8.42 8.15 3k12D1 LYS 12 HA 0.00 0.09 0.33 -0.75 4.32 3.99 3k12D1 LYS 12 HB2 0.01 -0.05 0.11 -0.04 1.87 1.91 3k12D1 LYS 12 HB3 0.01 0.05 0.01 -0.04 1.79 1.82 3k12D1 LYS 12 HG2 0.00 0.04 0.04 -0.04 1.46 1.50 3k12D1 LYS 12 HG3 0.00 -0.04 0.09 -0.04 1.46 1.47 3k12D1 LYS 12 HD2 0.01 -0.01 0.03 -0.04 1.69 1.68 3k12D1 LYS 12 HD3 0.00 0.02 0.01 -0.04 1.68 1.68 3k12D1 LYS 12 HE2 0.00 0.01 0.01 -0.04 2.99 2.97 3k12D1 LYS 12 HE3 0.00 -0.00 0.02 -0.04 2.99 2.97 3k12D1 ARG 13 H 0.01 -0.02 -0.25 -0.55 8.46 7.65 3k12D1 ARG 13 HA 0.01 0.12 0.38 -0.75 4.34 4.11 3k12D1 ARG 13 HB2 0.02 -0.05 0.04 -0.04 1.90 1.87 3k12D1 ARG 13 HB3 0.02 -0.01 0.00 -0.04 1.80 1.78 3k12D1 ARG 13 HG2 0.03 0.03 -0.18 -0.04 1.67 1.51 3k12D1 ARG 13 HG3 0.02 0.02 0.08 -0.04 1.67 1.75 3k12D1 ARG 13 HD2 0.04 -0.01 -0.04 -0.04 3.22 3.18 3k12D1 ARG 13 HD3 0.04 -0.00 -0.02 -0.04 3.22 3.20 3k12D1 ARG 14 H 0.02 0.19 -0.14 -0.55 8.46 7.97 3k12D1 ARG 14 HA 0.01 0.09 0.55 -0.75 4.34 4.25 3k12D1 ARG 14 HB2 0.02 0.09 0.05 -0.04 1.90 2.02 3k12D1 ARG 14 HB3 0.02 0.05 -0.44 -0.04 1.80 1.39 3k12D1 ARG 14 HG2 0.02 -0.13 -0.15 -0.04 1.67 1.37 3k12D1 ARG 14 HG3 0.02 0.11 -0.49 -0.04 1.67 1.27 3k12D1 ARG 14 HD2 0.03 -0.07 -0.17 -0.04 3.22 2.97 3k12D1 ARG 14 HD3 0.02 -0.03 -0.12 -0.04 3.22 3.05 3k12D1 ALA 15 H 0.02 0.18 0.15 -0.55 8.40 8.20 3k12D1 ALA 15 HA 0.03 0.14 0.72 -0.75 4.34 4.48 3k12D1 ALA 15 HB3 0.04 0.00 0.08 -0.04 1.41 1.49 3k12D1 GLU 16 H 0.06 0.56 0.21 -0.55 8.60 8.89 3k12D1 GLU 16 HA 0.04 0.04 0.46 -0.75 4.29 4.07 3k12D1 GLU 16 HB2 0.07 0.09 0.14 -0.04 2.09 2.35 3k12D1 GLU 16 HB3 0.04 -0.03 0.10 -0.04 1.99 2.05 3k12D1 GLU 16 HG2 0.04 0.22 0.15 -0.04 2.34 2.72 3k12D1 GLU 16 HG3 0.03 -0.08 0.05 -0.04 2.34 2.30 3k12D1 ALA 18 HA 0.22 0.00 0.47 -0.75 4.34 4.28 3k12D1 ALA 18 HB3 0.10 -0.04 0.02 -0.04 1.41 1.45 3k12D1 LEU 19 H 0.27 0.73 0.39 -0.55 8.37 9.22 3k12D1 LEU 19 HA 0.22 0.25 0.99 -0.75 4.35 5.06 3k12D1 LEU 19 HB2 0.42 -0.01 0.15 -0.04 1.64 2.15 3k12D1 LEU 19 HB3 0.23 -0.08 0.12 -0.04 1.64 1.87 3k12D1 LEU 19 HG 0.09 -0.04 -0.07 -0.04 1.64 1.58 3k12D1 LEU 19 HD13 0.18 -0.00 0.00 -0.04 0.93 1.07 3k12D1 LEU 19 HD23 0.08 0.09 -0.20 -0.04 0.89 0.82 3k12D1 HIS 20 H 0.28 0.82 0.18 -0.55 8.41 9.13 3k12D1 HIS 20 HA 0.10 0.10 0.83 -0.75 4.63 4.91 3k12D1 HIS 20 HB2 0.13 0.00 -0.07 -0.04 3.26 3.29 3k12D1 HIS 20 HB3 0.25 0.01 0.16 -0.04 3.20 3.58 3k12D1 HIS 20 HD2 0.05 0.03 -0.03 -0.04 6.97 6.98 3k12D1 HIS 20 HE1 0.04 -0.02 -0.03 -0.04 7.75 7.69 3k12D1 GLY 21 H 0.05 0.24 0.02 -0.55 8.43 8.19 3k12D1 GLY 21 HA2 -0.03 0.07 0.35 -0.51 4.01 3.89 3k12D1 GLY 21 HA3 -0.15 -0.03 0.53 -0.51 4.01 3.85 3k12D1 ASN 22 H -0.05 0.08 0.22 -0.55 8.53 8.24 3k12D1 ASN 22 HA 0.02 0.32 0.94 -0.75 4.76 5.29 3k12D1 ASN 22 HB2 -0.01 -0.09 0.16 -0.04 2.88 2.90 3k12D1 ASN 22 HB3 0.01 0.00 0.25 -0.04 2.79 3.00 3k12D1 ASN 22 HD21 0.00 -0.02 0.02 -0.04 7.03 6.99 3k12D1 ASN 22 HD22 -0.01 -0.08 0.05 -0.04 7.74 7.67 3k12D1 THR 23 H 0.03 0.54 -0.17 -0.55 8.28 8.13 3k12D1 THR 23 HA -0.05 0.25 1.11 -0.75 4.39 4.95 3k12D1 THR 23 HB 0.15 0.02 0.16 -0.04 4.32 4.60 3k12D1 THR 23 HG23 -0.29 0.01 -0.03 -0.04 1.22 0.88 3k12D1 VAL 24 H -0.13 0.76 0.29 -0.55 8.24 8.60 3k12D1 VAL 24 HA 0.06 0.25 0.93 -0.75 4.13 4.61 3k12D1 VAL 24 HB -0.07 -0.16 -0.01 -0.04 2.12 1.84 3k12D1 VAL 24 HG13 -0.01 0.00 -0.32 -0.04 0.97 0.59 3k12D1 VAL 24 HG23 -0.01 0.00 -0.36 -0.04 0.95 0.54 3k12D1 TYR 25 H 0.23 0.95 0.39 -0.55 8.29 9.30 3k12D1 TYR 25 HA 0.04 0.18 1.11 -0.75 4.56 5.14 3k12D1 TYR 25 HB2 0.05 0.07 0.17 -0.04 3.06 3.31 3k12D1 TYR 25 HB3 0.04 -0.05 0.02 -0.04 2.98 2.94 3k12D1 TYR 25 HD2 0.06 0.11 -0.06 -0.04 7.15 7.21 3k12D1 TYR 25 HE2 0.09 -0.03 -0.08 -0.04 6.85 6.80 3k12D1 ILE 26 H 0.06 0.66 0.33 -0.55 8.25 8.75 3k12D1 ILE 26 HA 0.07 0.34 1.12 -0.75 4.18 4.95 3k12D1 ILE 26 HB 0.02 -0.10 0.15 -0.04 1.89 1.91 3k12D1 ILE 26 HG12 0.02 0.07 -0.12 -0.04 1.49 1.42 3k12D1 ILE 26 HG13 0.02 -0.05 -0.49 -0.04 1.21 0.66 3k12D1 ILE 26 HG23 0.01 0.05 -0.05 -0.04 0.93 0.90 3k12D1 ILE 26 HD13 -0.01 -0.04 -0.12 -0.04 0.88 0.67 3k12D1 GLY 27 H 0.05 0.50 0.17 -0.55 8.43 8.61 3k12D1 GLY 27 HA2 0.04 0.02 0.43 -0.51 4.01 3.99 3k12D1 GLY 27 HA3 0.03 0.04 0.36 -0.51 4.01 3.93 3k12D1 GLY 28 H -0.00 0.06 0.14 -0.55 8.43 8.09 3k12D1 GLY 28 HA2 -0.04 0.07 0.32 -0.51 4.01 3.84 3k12D1 GLY 28 HA3 -0.05 -0.04 0.34 -0.51 4.01 3.75 3k12D1 GLN 29 H -0.09 0.19 0.29 -0.55 8.47 8.31 3k12D1 GLN 29 HA -0.14 0.14 0.95 -0.75 4.36 4.55 3k12D1 GLN 29 HB2 -0.08 -0.02 0.19 -0.04 2.15 2.20 3k12D1 GLN 29 HB3 -0.10 -0.05 0.01 -0.04 2.02 1.83 3k12D1 GLN 29 HG2 -0.04 0.38 -0.04 -0.04 2.40 2.66 3k12D1 GLN 29 HG3 -0.04 -0.06 -0.02 -0.04 2.39 2.23 3k12D1 GLN 29 HE21 -0.02 -0.10 -0.06 -0.04 6.97 6.74 3k12D1 GLN 29 HE22 -0.02 0.24 -0.24 -0.04 7.69 7.63 3k12D1 VAL 30 H -0.30 0.25 0.16 -0.55 8.24 7.80 3k12D1 VAL 30 HA -0.37 0.26 0.90 -0.75 4.13 4.17 3k12D1 VAL 30 HB -1.42 -0.07 0.13 -0.04 2.12 0.72 3k12D1 VAL 30 HG13 -1.15 0.01 -0.18 -0.04 0.97 -0.38 3k12D1 VAL 30 HG23 -0.98 0.02 -0.16 -0.04 0.95 -0.21 3k12D1 ALA 31 H -0.25 0.11 0.13 -0.55 8.40 7.83 3k12D1 ALA 31 HA -0.09 0.05 0.40 -0.75 4.34 3.94 3k12D1 ALA 31 HB3 -0.01 0.01 -0.01 -0.04 1.41 1.36 3k12D1 ASP 32 H -0.04 0.15 0.15 -0.55 8.40 8.12 3k12D1 ASP 32 HA 0.02 0.11 0.46 -0.75 4.63 4.47 3k12D1 ASP 32 HB2 -0.00 -0.06 0.14 -0.04 2.71 2.74 3k12D1 ASP 32 HB3 0.02 0.02 -0.03 -0.04 2.70 2.67 3k12D1 ASP 33 H 0.02 0.05 -0.22 -0.55 8.40 7.70 3k12D1 ASP 33 HA 0.06 0.29 0.90 -0.75 4.63 5.13 3k12D1 ASP 33 HB2 0.03 0.08 -0.01 -0.04 2.71 2.76 3k12D1 ASP 33 HB3 0.03 -0.04 0.14 -0.04 2.70 2.79 3k12D1 PRO 34 HA 0.11 0.07 0.50 -0.51 4.44 4.61 3k12D1 PRO 34 HB2 0.24 0.11 -0.07 -0.04 2.28 2.52 3k12D1 PRO 34 HB3 0.42 -0.01 -0.05 -0.04 2.02 2.35 3k12D1 PRO 34 HG2 0.13 0.00 -0.09 -0.04 2.03 2.03 3k12D1 PRO 34 HG3 0.34 0.06 -0.05 -0.04 2.03 2.33 3k12D1 PRO 34 HD2 0.10 0.06 0.07 -0.04 3.68 3.87 3k12D1 PRO 34 HD3 0.15 0.38 -0.19 -0.04 3.65 3.95 3k12D1 SER 35 H 0.06 0.07 -0.48 -0.55 8.46 7.56 3k12D1 SER 35 HA 0.04 0.20 0.75 -0.75 4.49 4.73 3k12D1 SER 35 HB2 0.02 0.01 0.08 -0.04 3.95 4.02 3k12D1 SER 35 HB3 0.03 0.00 0.03 -0.04 3.93 3.95 3k12D1 GLY 36 H 0.04 0.10 -0.14 -0.55 8.43 7.89 3k12D1 GLY 36 HA2 0.03 0.08 0.47 -0.51 4.01 4.07 3k12D1 GLY 36 HA3 0.03 -0.03 0.31 -0.51 4.01 3.80 3k12D1 ASP 37 H 0.02 0.04 0.15 -0.55 8.40 8.07 3k12D1 ASP 37 HA 0.03 0.26 0.53 -0.75 4.63 4.70 3k12D1 ASP 37 HB2 0.02 -0.09 0.21 -0.04 2.71 2.82 3k12D1 ASP 37 HB3 0.02 0.15 0.14 -0.04 2.70 2.97 3k12D1 ILE 38 H 0.04 0.19 0.17 -0.55 8.25 8.10 3k12D1 ILE 38 HA 0.04 0.12 0.33 -0.75 4.18 3.92 3k12D1 ILE 38 HB 0.06 0.06 0.16 -0.04 1.89 2.13 3k12D1 ILE 38 HG12 0.04 0.18 0.04 -0.04 1.49 1.70 3k12D1 ILE 38 HG13 0.02 -0.01 -0.29 -0.04 1.21 0.90 3k12D1 ILE 38 HG23 0.03 0.01 0.10 -0.04 0.93 1.03 3k12D1 ILE 38 HD13 0.04 0.01 -0.02 -0.04 0.88 0.87 3k12D1 GLN 39 H 0.02 0.07 -0.16 -0.55 8.47 7.86 3k12D1 GLN 39 HA 0.01 0.17 0.31 -0.75 4.36 4.10 3k12D1 GLN 39 HB2 0.02 -0.08 0.06 -0.04 2.15 2.11 3k12D1 GLN 39 HB3 0.02 0.09 -0.04 -0.04 2.02 2.04 3k12D1 GLN 39 HG2 0.02 0.09 0.02 -0.04 2.40 2.49 3k12D1 GLN 39 HG3 0.02 0.15 0.03 -0.04 2.39 2.55 3k12D1 GLN 39 HE21 0.02 0.01 0.03 -0.04 6.97 6.99 3k12D1 GLN 39 HE22 0.02 0.09 0.03 -0.04 7.69 7.78 3k12D1 ASP 40 H 0.01 0.02 -0.28 -0.55 8.40 7.60 3k12D1 ASP 40 HA 0.00 0.10 0.40 -0.75 4.63 4.38 3k12D1 ASP 40 HB2 0.01 -0.02 0.10 -0.04 2.71 2.77 3k12D1 ASP 40 HB3 0.02 0.05 0.08 -0.04 2.70 2.81 3k12D1 GLN 41 H 0.01 0.55 -0.22 -0.55 8.47 8.26 3k12D1 GLN 41 HA -0.02 0.00 0.32 -0.75 4.36 3.90 3k12D1 GLN 41 HB2 0.02 0.05 0.09 -0.04 2.15 2.27 3k12D1 GLN 41 HB3 -0.00 -0.06 0.06 -0.04 2.02 1.97 3k12D1 GLN 41 HG2 0.04 -0.04 -0.02 -0.04 2.40 2.34 3k12D1 GLN 41 HG3 0.04 0.25 -0.17 -0.04 2.39 2.48 3k12D1 GLN 41 HE21 0.14 0.45 0.21 -0.04 6.97 7.74 3k12D1 GLN 41 HE22 0.08 0.32 -0.06 -0.04 7.69 7.99 3k12D1 THR 42 H -0.03 0.60 -0.15 -0.55 8.28 8.15 3k12D1 THR 42 HA -0.08 0.03 0.35 -0.75 4.39 3.94 3k12D1 THR 42 HB -0.04 0.06 0.13 -0.04 4.32 4.43 3k12D1 THR 42 HG23 -0.04 0.02 -0.06 -0.04 1.22 1.10 3k12D1 ARG 43 H -0.09 0.56 -0.16 -0.55 8.46 8.22 3k12D1 ARG 43 HA -0.39 0.05 0.39 -0.75 4.34 3.63 3k12D1 ARG 43 HB2 -0.04 0.09 0.15 -0.04 1.90 2.06 3k12D1 ARG 43 HB3 -0.00 -0.04 -0.02 -0.04 1.80 1.70 3k12D1 ARG 43 HG2 0.03 -0.02 0.01 -0.04 1.67 1.65 3k12D1 ARG 43 HG3 -0.03 0.37 0.15 -0.04 1.67 2.11 3k12D1 ARG 43 HD2 0.01 -0.10 -0.10 -0.04 3.22 2.99 3k12D1 ARG 43 HD3 0.04 -0.01 -0.03 -0.04 3.22 3.18 3k12D1 GLN 44 H -0.08 0.59 -0.09 -0.55 8.47 8.35 3k12D1 GLN 44 HA -0.05 0.01 0.43 -0.75 4.36 4.00 3k12D1 GLN 44 HB2 -0.06 0.13 0.16 -0.04 2.15 2.34 3k12D1 GLN 44 HB3 -0.05 -0.11 0.03 -0.04 2.02 1.84 3k12D1 GLN 44 HG2 -0.01 -0.02 0.06 -0.04 2.40 2.39 3k12D1 GLN 44 HG3 -0.02 0.19 0.08 -0.04 2.39 2.59 3k12D1 GLN 44 HE21 0.02 0.43 0.08 -0.04 6.97 7.46 3k12D1 GLN 44 HE22 0.00 -0.02 -0.17 -0.04 7.69 7.46 3k12D1 ILE 45 H -0.14 0.54 -0.24 -0.55 8.25 7.86 3k12D1 ILE 45 HA -0.12 0.03 0.34 -0.75 4.18 3.67 3k12D1 ILE 45 HB -0.14 0.09 0.10 -0.04 1.89 1.90 3k12D1 ILE 45 HG12 -0.15 -0.02 -0.50 -0.04 1.49 0.78 3k12D1 ILE 45 HG13 -0.12 -0.07 -0.22 -0.04 1.21 0.76 3k12D1 ILE 45 HG23 -0.10 -0.00 -0.21 -0.04 0.93 0.58 3k12D1 ILE 45 HD13 -0.11 -0.03 -0.14 -0.04 0.88 0.56 3k12D1 LEU 46 H -0.41 0.70 -0.02 -0.55 8.37 8.10 3k12D1 LEU 46 HA -0.36 0.05 0.42 -0.75 4.35 3.71 3k12D1 LEU 46 HB2 -1.68 0.06 0.10 -0.04 1.64 0.08 3k12D1 LEU 46 HB3 -2.22 -0.02 -0.00 -0.04 1.64 -0.64 3k12D1 LEU 46 HG -0.44 0.04 0.03 -0.04 1.64 1.23 3k12D1 LEU 46 HD13 -0.92 -0.02 -0.13 -0.04 0.93 -0.18 3k12D1 LEU 46 HD23 -0.41 -0.00 -0.04 -0.04 0.89 0.40 3k12D1 GLU 47 H -0.27 0.65 -0.23 -0.55 8.60 8.20 3k12D1 GLU 47 HA 0.27 0.00 0.55 -0.75 4.29 4.35 3k12D1 GLU 47 HB2 0.17 0.00 0.09 -0.04 2.09 2.31 3k12D1 GLU 47 HB3 0.01 0.00 0.14 -0.04 1.99 2.09 3k12D1 GLU 47 HG2 0.04 -0.01 -0.26 -0.04 2.34 2.07 3k12D1 GLU 47 HG3 0.11 -0.04 0.07 -0.04 2.34 2.44 3k12D1 ASN 48 H -0.07 0.58 -0.10 -0.55 8.53 8.40 3k12D1 ASN 48 HA -0.01 0.01 0.45 -0.75 4.76 4.45 3k12D1 ASN 48 HB2 -0.04 0.03 0.16 -0.04 2.88 2.99 3k12D1 ASN 48 HB3 -0.06 0.10 0.12 -0.04 2.79 2.91 3k12D1 ASN 48 HD21 -0.02 -0.01 -0.01 -0.04 7.03 6.94 3k12D1 ASN 48 HD22 -0.04 0.06 -0.05 -0.04 7.74 7.66 3k12D1 ILE 49 H -0.06 0.62 -0.09 -0.55 8.25 8.16 3k12D1 ILE 49 HA -0.02 0.04 0.49 -0.75 4.18 3.94 3k12D1 ILE 49 HB -0.05 0.08 0.12 -0.04 1.89 2.00 3k12D1 ILE 49 HG12 -0.01 0.02 -0.01 -0.04 1.49 1.45 3k12D1 ILE 49 HG13 -0.05 -0.01 0.03 -0.04 1.21 1.14 3k12D1 ILE 49 HG23 0.03 -0.01 -0.15 -0.04 0.93 0.76 3k12D1 ILE 49 HD13 -0.03 -0.01 -0.13 -0.04 0.88 0.67 3k12D1 ASP 50 H 0.05 0.50 -0.26 -0.55 8.40 8.14 3k12D1 ASP 50 HA 0.02 -0.04 0.34 -0.75 4.63 4.20 3k12D1 ASP 50 HB2 0.27 0.16 0.22 -0.04 2.71 3.32 3k12D1 ASP 50 HB3 0.07 0.03 0.03 -0.04 2.70 2.79 3k12D1 ARG 51 H 0.00 0.51 -0.17 -0.55 8.46 8.25 3k12D1 ARG 51 HA -0.04 -0.01 0.38 -0.75 4.34 3.92 3k12D1 ARG 51 HB2 -0.00 -0.02 0.11 -0.04 1.90 1.94 3k12D1 ARG 51 HB3 -0.01 0.12 0.18 -0.04 1.80 2.05 3k12D1 ARG 51 HG2 -0.02 0.02 -0.24 -0.04 1.67 1.39 3k12D1 ARG 51 HG3 -0.01 -0.04 0.01 -0.04 1.67 1.59 3k12D1 ARG 51 HD2 0.00 -0.03 -0.02 -0.04 3.22 3.13 3k12D1 ARG 51 HD3 0.00 -0.03 -0.00 -0.04 3.22 3.15 3k12D1 LEU 52 H -0.03 0.59 -0.15 -0.55 8.37 8.24 3k12D1 LEU 52 HA -0.07 -0.01 0.33 -0.75 4.35 3.84 3k12D1 LEU 52 HB2 -0.03 0.10 0.15 -0.04 1.64 1.82 3k12D1 LEU 52 HB3 -0.05 0.01 -0.06 -0.04 1.64 1.50 3k12D1 LEU 52 HG -0.02 0.03 0.04 -0.04 1.64 1.65 3k12D1 LEU 52 HD13 -0.01 -0.00 -0.07 -0.04 0.93 0.81 3k12D1 LEU 52 HD23 -0.00 -0.02 -0.04 -0.04 0.89 0.78 3k12D1 LEU 53 H -0.05 0.69 -0.16 -0.55 8.37 8.29 3k12D1 LEU 53 HA -0.08 0.03 0.19 -0.75 4.35 3.73 3k12D1 LEU 53 HB2 -0.07 0.07 -0.03 -0.04 1.64 1.57 3k12D1 LEU 53 HB3 -0.07 -0.15 -0.41 -0.04 1.64 0.97 3k12D1 LEU 53 HG -0.02 0.15 -0.05 -0.04 1.64 1.68 3k12D1 LEU 53 HD13 0.02 -0.01 -0.29 -0.04 0.93 0.62 3k12D1 LEU 53 HD23 -0.03 -0.00 -0.15 -0.04 0.89 0.67 3k12D1 GLN 54 H -0.14 0.61 -0.18 -0.55 8.47 8.21 3k12D1 GLN 54 HA -0.31 0.30 0.39 -0.75 4.36 3.99 3k12D1 GLN 54 HB2 -0.16 0.06 0.13 -0.04 2.15 2.14 3k12D1 GLN 54 HB3 -0.27 -0.14 0.06 -0.04 2.02 1.63 3k12D1 GLN 54 HG2 -0.96 0.11 0.09 -0.04 2.40 1.61 3k12D1 GLN 54 HG3 -0.29 0.13 0.11 -0.04 2.39 2.29 3k12D1 GLN 54 HE21 -0.13 -0.03 0.01 -0.04 6.97 6.77 3k12D1 GLN 54 HE22 -0.25 -0.09 0.05 -0.04 7.69 7.35 3k12D1 SER 55 H -0.10 0.47 -0.36 -0.55 8.46 7.92 3k12D1 SER 55 HA -0.02 -0.03 0.38 -0.75 4.49 4.06 3k12D1 SER 55 HB2 -0.06 -0.11 0.09 -0.04 3.95 3.83 3k12D1 SER 55 HB3 -0.06 0.08 0.11 -0.04 3.93 4.01 3k12D1 VAL 56 H -0.12 0.38 -0.42 -0.55 8.24 7.53 3k12D1 VAL 56 HA -0.08 0.17 0.89 -0.75 4.13 4.35 3k12D1 VAL 56 HB -0.10 -0.02 0.11 -0.04 2.12 2.07 3k12D1 VAL 56 HG13 -0.69 -0.01 -0.16 -0.04 0.97 0.07 3k12D1 VAL 56 HG23 -0.13 0.02 -0.08 -0.04 0.95 0.72 3k12D1 GLY 57 H 0.03 0.43 -0.16 -0.55 8.43 8.18 3k12D1 GLY 57 HA2 0.15 0.14 0.35 -0.51 4.01 4.14 3k12D1 GLY 57 HA3 0.02 0.06 0.62 -0.51 4.01 4.19 3k12D1 SER 58 H -0.02 0.40 -0.11 -0.55 8.46 8.19 3k12D1 SER 58 HA 0.04 0.14 0.79 -0.75 4.49 4.70 3k12D1 SER 58 HB2 -0.01 0.04 0.03 -0.04 3.95 3.96 3k12D1 SER 58 HB3 -0.04 -0.05 -0.01 -0.04 3.93 3.78 3k12D1 ASP 59 H -0.04 0.33 0.17 -0.55 8.40 8.31 3k12D1 ASP 59 HA -0.17 0.15 0.49 -0.75 4.63 4.35 3k12D1 ASP 59 HB2 -0.11 -0.10 0.10 -0.04 2.71 2.56 3k12D1 ASP 59 HB3 -0.12 0.26 -0.26 -0.04 2.70 2.54 3k12D1 ARG 60 H -0.08 0.21 0.13 -0.55 8.46 8.17 3k12D1 ARG 60 HA 0.12 0.11 0.29 -0.75 4.34 4.11 3k12D1 ARG 60 HB2 0.10 0.05 0.12 -0.04 1.90 2.12 3k12D1 ARG 60 HB3 0.02 -0.01 0.10 -0.04 1.80 1.87 3k12D1 ARG 60 HG2 -0.17 -0.07 0.06 -0.04 1.67 1.45 3k12D1 ARG 60 HG3 -0.07 0.03 -0.21 -0.04 1.67 1.37 3k12D1 ARG 60 HD2 -0.57 0.10 0.06 -0.04 3.22 2.77 3k12D1 ARG 60 HD3 -0.82 0.02 -0.04 -0.04 3.22 2.33 3k12D1 GLY 61 H -0.02 0.01 -0.44 -0.55 8.43 7.44 3k12D1 GLY 61 HA2 0.04 0.22 0.71 -0.51 4.01 4.47 3k12D1 GLY 61 HA3 -0.02 -0.02 0.28 -0.51 4.01 3.74 3k12D1 GLN 62 H 0.01 0.43 -0.17 -0.55 8.47 8.19 3k12D1 GLN 62 HA -0.01 0.22 0.86 -0.75 4.36 4.67 3k12D1 GLN 62 HB2 -0.01 0.02 0.19 -0.04 2.15 2.30 3k12D1 GLN 62 HB3 -0.01 -0.04 0.23 -0.04 2.02 2.16 3k12D1 GLN 62 HG2 -0.02 0.06 -0.13 -0.04 2.40 2.27 3k12D1 GLN 62 HG3 -0.05 -0.13 -0.18 -0.04 2.39 2.00 3k12D1 GLN 62 HE21 0.11 0.42 0.15 -0.04 6.97 7.61 3k12D1 GLN 62 HE22 -0.09 -0.11 -0.05 -0.04 7.69 7.39 3k12D1 VAL 63 H 0.01 0.19 -0.16 -0.55 8.24 7.72 3k12D1 VAL 63 HA -0.01 0.02 0.77 -0.75 4.13 4.16 3k12D1 VAL 63 HB -0.04 0.06 0.06 -0.04 2.12 2.16 3k12D1 VAL 63 HG13 0.04 -0.01 -0.06 -0.04 0.97 0.90 3k12D1 VAL 63 HG23 0.11 -0.02 -0.02 -0.04 0.95 0.98 3k12D1 LEU 64 H -0.02 0.62 0.56 -0.55 8.37 8.98 3k12D1 LEU 64 HA -0.02 0.17 0.88 -0.75 4.35 4.62 3k12D1 LEU 64 HB2 -0.04 0.04 -0.01 -0.04 1.64 1.59 3k12D1 LEU 64 HB3 -0.02 -0.06 -0.02 -0.04 1.64 1.50 3k12D1 LEU 64 HG -0.03 -0.02 -0.15 -0.04 1.64 1.40 3k12D1 LEU 64 HD13 -0.05 -0.01 -0.20 -0.04 0.93 0.63 3k12D1 LEU 64 HD23 -0.02 0.01 -0.08 -0.04 0.89 0.76 3k12D1 SER 65 H -0.01 0.52 0.42 -0.55 8.46 8.85 3k12D1 SER 65 HA 0.03 0.31 0.82 -0.75 4.49 4.89 3k12D1 SER 65 HB2 0.02 -0.00 -0.06 -0.04 3.95 3.87 3k12D1 SER 65 HB3 0.01 0.00 -0.14 -0.04 3.93 3.76 3k12D1 VAL 66 H 0.05 0.56 0.26 -0.55 8.24 8.56 3k12D1 VAL 66 HA 0.07 0.41 0.94 -0.75 4.13 4.80 3k12D1 VAL 66 HB 0.26 -0.07 0.03 -0.04 2.12 2.30 3k12D1 VAL 66 HG13 0.19 0.00 -0.24 -0.04 0.97 0.87 3k12D1 VAL 66 HG23 0.25 -0.01 -0.21 -0.04 0.95 0.94 3k12D1 ARG 67 H 0.03 0.72 0.31 -0.55 8.46 8.96 3k12D1 ARG 67 HA -0.02 0.07 0.95 -0.75 4.34 4.58 3k12D1 ARG 67 HB2 0.01 -0.05 0.08 -0.04 1.90 1.90 3k12D1 ARG 67 HB3 0.01 0.07 0.22 -0.04 1.80 2.06 3k12D1 ARG 67 HG2 0.00 -0.06 -0.05 -0.04 1.67 1.52 3k12D1 ARG 67 HG3 -0.01 -0.00 -0.21 -0.04 1.67 1.41 3k12D1 ARG 67 HD2 -0.02 0.19 0.12 -0.04 3.22 3.47 3k12D1 ARG 67 HD3 -0.00 -0.04 0.00 -0.04 3.22 3.13 3k12D1 ILE 68 H -0.05 0.67 0.34 -0.55 8.25 8.65 3k12D1 ILE 68 HA -0.03 0.32 1.01 -0.75 4.18 4.73 3k12D1 ILE 68 HB -0.11 -0.11 0.08 -0.04 1.89 1.71 3k12D1 ILE 68 HG12 -0.05 0.08 -0.27 -0.04 1.49 1.21 3k12D1 ILE 68 HG13 -0.14 0.04 -0.40 -0.04 1.21 0.66 3k12D1 ILE 68 HG23 -0.05 -0.03 -0.18 -0.04 0.93 0.63 3k12D1 ILE 68 HD13 -0.61 -0.02 -0.14 -0.04 0.88 0.07 3k12D1 LEU 69 H -0.02 0.81 0.24 -0.55 8.37 8.86 3k12D1 LEU 69 HA -0.01 0.18 0.83 -0.75 4.35 4.59 3k12D1 LEU 69 HB2 0.01 -0.10 0.09 -0.04 1.64 1.60 3k12D1 LEU 69 HB3 0.01 -0.01 -0.09 -0.04 1.64 1.50 3k12D1 LEU 69 HG -0.01 0.12 -0.17 -0.04 1.64 1.55 3k12D1 LEU 69 HD13 0.01 -0.02 -0.10 -0.04 0.93 0.78 3k12D1 LEU 69 HD23 -0.00 0.01 -0.19 -0.04 0.89 0.67 3k12D1 LEU 70 H -0.01 0.68 0.33 -0.55 8.37 8.83 3k12D1 LEU 70 HA 0.01 0.17 0.88 -0.75 4.35 4.66 3k12D1 LEU 70 HB2 0.04 0.01 -0.11 -0.04 1.64 1.54 3k12D1 LEU 70 HB3 0.01 0.03 -0.03 -0.04 1.64 1.61 3k12D1 LEU 70 HG 0.05 -0.14 -0.24 -0.04 1.64 1.26 3k12D1 LEU 70 HD13 0.06 0.04 -0.00 -0.04 0.93 0.99 3k12D1 LEU 70 HD23 0.16 -0.03 -0.16 -0.04 0.89 0.83 3k12D1 ALA 71 H -0.03 0.68 0.26 -0.55 8.40 8.77 3k12D1 ALA 71 HA -0.15 0.34 0.55 -0.75 4.34 4.32 3k12D1 ALA 71 HB3 -0.30 -0.01 0.14 -0.04 1.41 1.19 3k12D1 HIS 72 H 0.00 0.17 -0.03 -0.55 8.41 8.01 3k12D1 HIS 72 HA 0.02 0.21 0.92 -0.75 4.63 5.02 3k12D1 HIS 72 HB2 0.03 -0.08 0.08 -0.04 3.26 3.25 3k12D1 HIS 72 HB3 0.02 -0.06 0.02 -0.04 3.20 3.13 3k12D1 HIS 72 HD2 0.04 -0.04 -0.00 -0.04 6.97 6.92 3k12D1 HIS 72 HE1 0.01 0.03 -0.01 -0.04 7.75 7.73 3k12D1 ARG 73 H 0.08 0.26 0.15 -0.55 8.46 8.40 3k12D1 ARG 73 HA 0.03 0.10 0.34 -0.75 4.34 4.06 3k12D1 ARG 73 HB2 0.00 0.08 0.14 -0.04 1.90 2.08 3k12D1 ARG 73 HB3 0.03 -0.01 0.14 -0.04 1.80 1.93 3k12D1 ARG 73 HG2 0.02 -0.02 -0.23 -0.04 1.67 1.40 3k12D1 ARG 73 HG3 -0.04 0.01 0.06 -0.04 1.67 1.65 3k12D1 ARG 73 HD2 -0.00 0.01 0.01 -0.04 3.22 3.19 3k12D1 ARG 73 HD3 -0.02 0.02 -0.01 -0.04 3.22 3.17 3k12D1 GLU 74 H 0.08 0.13 -0.17 -0.55 8.60 8.09 3k12D1 GLU 74 HA 0.06 0.11 0.39 -0.75 4.29 4.10 3k12D1 GLU 74 HB2 0.03 0.03 0.13 -0.04 2.09 2.24 3k12D1 GLU 74 HB3 0.03 0.03 0.10 -0.04 1.99 2.11 3k12D1 GLU 74 HG2 0.04 0.00 -0.18 -0.04 2.34 2.16 3k12D1 GLU 74 HG3 -0.01 0.05 -0.03 -0.04 2.34 2.32 3k12D1 ASP 75 H 0.12 0.49 -0.49 -0.55 8.40 7.97 3k12D1 ASP 75 HA 0.07 0.07 0.77 -0.75 4.63 4.79 3k12D1 ASP 75 HB2 0.13 0.28 0.15 -0.04 2.71 3.23 3k12D1 ASP 75 HB3 0.08 -0.07 0.15 -0.04 2.70 2.82 3k12D1 TYR 76 H 0.19 0.53 -0.15 -0.55 8.29 8.31 3k12D1 TYR 76 HA -0.01 0.06 0.32 -0.75 4.56 4.18 3k12D1 TYR 76 HB2 -0.01 0.05 0.14 -0.04 3.06 3.21 3k12D1 TYR 76 HB3 -0.00 0.02 0.15 -0.04 2.98 3.11 3k12D1 TYR 76 HD2 -0.03 -0.01 -0.05 -0.04 7.15 7.02 3k12D1 TYR 76 HE2 -0.06 0.02 -0.05 -0.04 6.85 6.72 3k12D1 ALA 77 H 0.09 0.19 -0.12 -0.55 8.40 8.01 3k12D1 ALA 77 HA -0.14 0.11 0.42 -0.75 4.34 3.97 3k12D1 ALA 77 HB3 0.02 0.03 0.06 -0.04 1.41 1.48 3k12D1 GLY 78 H 0.01 0.13 -0.30 -0.55 8.43 7.72 3k12D1 GLY 78 HA2 0.01 0.07 0.41 -0.51 4.01 3.99 3k12D1 GLY 78 HA3 0.02 -0.04 0.27 -0.51 4.01 3.75 3k12D1 LEU 79 H -0.01 0.58 -0.08 -0.55 8.37 8.30 3k12D1 LEU 79 HA 0.01 -0.00 0.40 -0.75 4.35 4.01 3k12D1 LEU 79 HB2 0.00 -0.04 0.06 -0.04 1.64 1.62 3k12D1 LEU 79 HB3 -0.08 0.17 0.18 -0.04 1.64 1.86 3k12D1 LEU 79 HG -0.11 0.02 -0.40 -0.04 1.64 1.12 3k12D1 LEU 79 HD13 0.01 -0.01 -0.04 -0.04 0.93 0.85 3k12D1 LEU 79 HD23 -0.08 0.00 -0.08 -0.04 0.89 0.70 3k12D1 ASN 80 H -0.17 0.51 -0.20 -0.55 8.53 8.12 3k12D1 ASN 80 HA 0.02 0.04 0.32 -0.75 4.76 4.38 3k12D1 ASN 80 HB2 -0.22 0.06 0.10 -0.04 2.88 2.78 3k12D1 ASN 80 HB3 -0.10 -0.01 0.02 -0.04 2.79 2.65 3k12D1 ASN 80 HD21 -1.74 -0.04 -0.06 -0.04 7.03 5.16 3k12D1 ASN 80 HD22 -0.74 -0.04 -0.07 -0.04 7.74 6.84 3k12D1 GLN 81 H -0.01 0.41 -0.22 -0.55 8.47 8.11 3k12D1 GLN 81 HA 0.05 0.03 0.42 -0.75 4.36 4.11 3k12D1 GLN 81 HB2 0.02 0.03 0.11 -0.04 2.15 2.27 3k12D1 GLN 81 HB3 0.03 0.08 0.19 -0.04 2.02 2.28 3k12D1 GLN 81 HG2 0.04 0.02 -0.20 -0.04 2.40 2.22 3k12D1 GLN 81 HG3 0.03 -0.00 0.00 -0.04 2.39 2.38 3k12D1 GLN 81 HE21 0.02 -0.06 -0.02 -0.04 6.97 6.87 3k12D1 GLN 81 HE22 0.03 0.04 -0.05 -0.04 7.69 7.66 3k12D1 VAL 82 H 0.06 0.40 -0.15 -0.55 8.24 8.01 3k12D1 VAL 82 HA 0.09 0.06 0.41 -0.75 4.13 3.93 3k12D1 VAL 82 HB 0.04 0.09 0.10 -0.04 2.12 2.31 3k12D1 VAL 82 HG13 -0.04 -0.01 -0.18 -0.04 0.97 0.69 3k12D1 VAL 82 HG23 0.03 0.03 0.07 -0.04 0.95 1.03 3k12D1 TRP 83 H 0.27 0.55 -0.04 -0.55 7.97 8.21 3k12D1 TRP 83 HA 0.11 0.01 0.40 -0.75 4.62 4.38 3k12D1 TRP 83 HB2 0.02 0.02 0.06 -0.04 3.23 3.29 3k12D1 TRP 83 HB3 0.02 0.05 0.11 -0.04 3.23 3.38 3k12D1 TRP 83 HD1 0.09 0.01 -0.24 -0.04 7.22 7.03 3k12D1 TRP 83 HE1 -0.02 0.03 -0.09 -0.04 10.20 10.08 3k12D1 TRP 83 HE3 0.06 -0.04 -0.05 -0.04 7.59 7.51 3k12D1 TRP 83 HZ2 -0.22 0.24 -0.13 -0.04 7.44 7.30 3k12D1 TRP 83 HZ3 0.08 -0.00 -0.10 -0.04 7.13 7.06 3k12D1 TRP 83 HH2 -0.04 0.05 -0.12 -0.04 7.19 7.03 3k12D1 ASP 84 H 0.27 0.60 -0.27 -0.55 8.40 8.45 3k12D1 ASP 84 HA 0.22 0.02 0.39 -0.75 4.63 4.50 3k12D1 ASP 84 HB2 0.12 0.11 0.11 -0.04 2.71 3.01 3k12D1 ASP 84 HB3 0.11 -0.07 0.08 -0.04 2.70 2.78 3k12D1 GLN 85 H 0.12 0.35 -0.46 -0.55 8.47 7.94 3k12D1 GLN 85 HA 0.03 0.11 0.74 -0.75 4.36 4.50 3k12D1 GLN 85 HB2 0.10 0.07 0.12 -0.04 2.15 2.41 3k12D1 GLN 85 HB3 0.05 -0.08 0.11 -0.04 2.02 2.05 3k12D1 GLN 85 HG2 0.03 -0.05 0.01 -0.04 2.40 2.36 3k12D1 GLN 85 HG3 0.06 0.07 -0.04 -0.04 2.39 2.43 3k12D1 GLN 85 HE21 0.03 -0.10 -0.05 -0.04 6.97 6.81 3k12D1 GLN 85 HE22 0.04 0.01 -0.03 -0.04 7.69 7.66 3k12D1 TRP 86 H 0.09 0.33 -0.26 -0.55 7.97 7.59 3k12D1 TRP 86 HA -0.26 0.08 0.53 -0.75 4.62 4.22 3k12D1 TRP 86 HB2 -0.34 0.07 -0.02 -0.04 3.23 2.89 3k12D1 TRP 86 HB3 -0.85 0.07 0.10 -0.04 3.23 2.51 3k12D1 TRP 86 HD1 -2.42 0.05 -0.18 -0.04 7.22 4.63 3k12D1 TRP 86 HE1 -0.47 -0.02 -0.04 -0.04 10.20 9.63 3k12D1 TRP 86 HE3 -0.18 0.04 -0.10 -0.04 7.59 7.32 3k12D1 TRP 86 HZ2 -0.18 0.04 -0.22 -0.04 7.44 7.04 3k12D1 TRP 86 HZ3 -0.11 -0.04 -0.03 -0.04 7.13 6.91 3k12D1 TRP 86 HH2 -0.11 -0.06 -0.07 -0.04 7.19 6.90 3k12D1 PHE 87 H 0.02 0.18 0.04 -0.55 8.34 8.04 3k12D1 PHE 87 HA -0.20 0.16 0.64 -0.75 4.62 4.48 3k12D1 PHE 87 HB2 -0.19 -0.05 0.05 -0.04 3.15 2.93 3k12D1 PHE 87 HB3 -0.13 0.07 -0.09 -0.04 3.06 2.86 3k12D1 PHE 87 HD2 -0.51 0.18 0.07 -0.04 7.28 6.97 3k12D1 PHE 87 HE2 -1.39 -0.04 0.03 -0.04 7.38 5.95 3k12D1 PHE 87 HZ -0.50 -0.03 -0.03 -0.04 7.32 6.72 3k12D1 PRO 88 HA -0.04 0.05 0.48 -0.51 4.44 4.42 3k12D1 PRO 88 HB2 -0.02 0.07 -0.06 -0.04 2.28 2.23 3k12D1 PRO 88 HB3 -0.05 0.02 0.08 -0.04 2.02 2.02 3k12D1 PRO 88 HG2 0.00 0.05 0.01 -0.04 2.03 2.05 3k12D1 PRO 88 HG3 -0.06 0.00 0.01 -0.04 2.03 1.94 3k12D1 PRO 88 HD2 0.15 0.18 0.05 -0.04 3.68 4.01 3k12D1 PRO 88 HD3 -0.12 0.18 0.11 -0.04 3.65 3.78 3k12D1 GLU 89 H -0.01 0.09 0.15 -0.55 8.60 8.28 3k12D1 GLU 89 HA 0.02 0.05 0.34 -0.75 4.29 3.95 3k12D1 GLU 89 HB2 0.00 0.03 0.15 -0.04 2.09 2.23 3k12D1 GLU 89 HB3 -0.00 -0.01 0.12 -0.04 1.99 2.06 3k12D1 GLU 89 HG2 0.01 0.04 -0.20 -0.04 2.34 2.15 3k12D1 GLU 89 HG3 0.02 0.00 0.06 -0.04 2.34 2.37 3k12D1 GLY 90 H 0.02 0.14 0.19 -0.55 8.43 8.23 3k12D1 GLY 90 HA2 0.01 0.01 0.36 -0.51 4.01 3.89 3k12D1 GLY 90 HA3 0.00 0.09 0.41 -0.51 4.01 4.01 3k12D1 ARG 91 H 0.00 0.48 -0.39 -0.55 8.46 8.00 3k12D1 ARG 91 HA -0.03 0.00 0.86 -0.75 4.34 4.42 3k12D1 ARG 91 HB2 0.00 0.00 -0.05 -0.04 1.90 1.81 3k12D1 ARG 91 HB3 -0.01 0.00 0.19 -0.04 1.80 1.93 3k12D1 ARG 91 HG2 -0.01 0.04 -0.07 -0.04 1.67 1.58 3k12D1 ARG 91 HG3 -0.01 0.00 -0.21 -0.04 1.67 1.41 3k12D1 ARG 91 HD2 -0.02 0.08 0.08 -0.04 3.22 3.31 3k12D1 ARG 91 HD3 -0.02 -0.04 -0.01 -0.04 3.22 3.11 3k12D1 ALA 92 H -0.05 -0.04 -0.10 -0.55 8.40 7.66 3k12D1 ALA 92 HA -0.72 0.11 0.53 -0.75 4.34 3.51 3k12D1 ALA 92 HB3 -0.15 -0.01 0.02 -0.04 1.41 1.23 3k12D1 PRO 93 HA -0.07 0.19 0.36 -0.51 4.44 4.42 3k12D1 PRO 93 HB2 0.03 0.10 -0.44 -0.04 2.28 1.92 3k12D1 PRO 93 HB3 -0.08 -0.03 -0.41 -0.04 2.02 1.45 3k12D1 PRO 93 HG2 0.23 -0.00 -0.15 -0.04 2.03 2.07 3k12D1 PRO 93 HG3 -0.17 -0.02 -0.09 -0.04 2.03 1.71 3k12D1 PRO 93 HD2 -1.74 -0.01 0.15 -0.04 3.68 2.04 3k12D1 PRO 93 HD3 -1.09 0.19 0.18 -0.04 3.65 2.89 3k12D1 THR 94 H 0.00 0.36 0.18 -0.55 8.28 8.27 3k12D1 THR 94 HA 0.02 0.03 0.59 -0.75 4.39 4.28 3k12D1 THR 94 HB 0.00 -0.06 0.13 -0.04 4.32 4.36 3k12D1 THR 94 HG23 0.00 0.01 0.13 -0.04 1.22 1.32 3k12D1 ARG 95 H -0.02 0.21 0.25 -0.55 8.46 8.35 3k12D1 ARG 95 HA -0.04 0.31 0.92 -0.75 4.34 4.78 3k12D1 ARG 95 HB2 -0.35 -0.07 -0.01 -0.04 1.90 1.43 3k12D1 ARG 95 HB3 -0.21 0.09 -0.14 -0.04 1.80 1.51 3k12D1 ARG 95 HG2 -0.08 0.16 -0.11 -0.04 1.67 1.60 3k12D1 ARG 95 HG3 -0.20 -0.07 -0.04 -0.04 1.67 1.31 3k12D1 ARG 95 HD2 -1.89 0.02 -0.11 -0.04 3.22 1.19 3k12D1 ARG 95 HD3 -0.73 -0.00 -0.09 -0.04 3.22 2.36 3k12D1 ALA 96 H -0.08 0.53 0.32 -0.55 8.40 8.62 3k12D1 ALA 96 HA -0.06 0.08 0.65 -0.75 4.34 4.24 3k12D1 ALA 96 HB3 -0.03 0.01 0.05 -0.04 1.41 1.40 3k12D1 CYS 97 H -0.06 0.21 0.16 -0.55 8.50 8.27 3k12D1 CYS 97 HA -0.05 0.44 1.09 -0.75 4.58 5.31 3k12D1 CYS 97 HB2 -0.10 -0.01 -0.05 -0.04 2.97 2.78 3k12D1 CYS 97 HB3 0.01 -0.04 0.11 -0.04 2.97 3.01 3k12D1 SER 98 H -0.03 0.58 0.38 -0.55 8.46 8.84 3k12D1 SER 98 HA -0.06 0.07 0.55 -0.75 4.49 4.30 3k12D1 SER 98 HB2 -0.04 -0.03 0.16 -0.04 3.95 4.00 3k12D1 SER 98 HB3 -0.04 0.04 -0.10 -0.04 3.93 3.79 3k12D1 LEU 99 H -0.05 0.12 0.17 -0.55 8.37 8.06 3k12D1 LEU 99 HA -0.03 0.32 0.78 -0.75 4.35 4.66 3k12D1 LEU 99 HB2 -0.04 -0.04 0.13 -0.04 1.64 1.65 3k12D1 LEU 99 HB3 -0.03 0.09 0.01 -0.04 1.64 1.66 3k12D1 LEU 99 HG -0.07 -0.05 -0.03 -0.04 1.64 1.45 3k12D1 LEU 99 HD13 -0.04 -0.01 0.01 -0.04 0.93 0.85 3k12D1 LEU 99 HD23 -0.02 -0.01 -0.29 -0.04 0.89 0.53 3k12D1 ALA 100 H -0.03 0.65 0.21 -0.55 8.40 8.68 3k12D1 ALA 100 HA -0.02 0.09 0.63 -0.75 4.34 4.29 3k12D1 ALA 100 HB3 0.00 0.01 -0.19 -0.04 1.41 1.20 3k12D1 GLU 101 H -0.01 0.14 0.07 -0.55 8.60 8.26 3k12D1 GLU 101 HA -0.03 0.13 0.83 -0.75 4.29 4.46 3k12D1 GLU 101 HB2 -0.02 -0.03 0.09 -0.04 2.09 2.10 3k12D1 GLU 101 HB3 -0.01 -0.03 0.11 -0.04 1.99 2.03 3k12D1 GLU 101 HG2 -0.01 0.15 -0.22 -0.04 2.34 2.22 3k12D1 GLU 101 HG3 -0.02 0.00 0.03 -0.04 2.34 2.31 3k12D1 LEU 102 H 0.01 0.19 0.01 -0.55 8.37 8.03 3k12D1 LEU 102 HA 0.12 0.14 0.58 -0.75 4.35 4.44 3k12D1 LEU 102 HB2 0.23 0.15 -0.08 -0.04 1.64 1.90 3k12D1 LEU 102 HB3 0.51 -0.11 -0.00 -0.04 1.64 2.00 3k12D1 LEU 102 HG 0.07 0.08 -0.28 -0.04 1.64 1.47 3k12D1 LEU 102 HD13 0.17 0.06 -0.37 -0.04 0.93 0.75 3k12D1 LEU 102 HD23 0.08 0.01 -0.35 -0.04 0.89 0.60 3k12D1 ILE 103 H 0.25 0.10 0.07 -0.55 8.25 8.13 3k12D1 ILE 103 HA -0.05 0.12 0.24 -0.75 4.18 3.73 3k12D1 ILE 103 HB 0.09 -0.05 0.11 -0.04 1.89 2.00 3k12D1 ILE 103 HG12 0.16 -0.02 0.05 -0.04 1.49 1.63 3k12D1 ILE 103 HG13 0.11 0.02 0.01 -0.04 1.21 1.31 3k12D1 ILE 103 HG23 -0.07 0.00 -0.08 -0.04 0.93 0.74 3k12D1 ILE 103 HD13 0.03 0.02 -0.06 -0.04 0.88 0.82 3k12D1 ASP 104 H -1.09 0.04 -0.09 -0.55 8.40 6.72 3k12D1 ASP 104 HA -0.54 0.24 0.77 -0.75 4.63 4.35 3k12D1 ASP 104 HB2 -1.78 0.04 0.04 -0.04 2.71 0.96 3k12D1 ASP 104 HB3 -3.21 -0.07 0.12 -0.04 2.70 -0.50 3k12D1 PRO 105 HA -0.07 0.13 0.31 -0.51 4.44 4.30 3k12D1 PRO 105 HB2 -0.06 0.00 -0.00 -0.04 2.28 2.17 3k12D1 PRO 105 HB3 -0.03 0.03 0.10 -0.04 2.02 2.07 3k12D1 PRO 105 HG2 -0.09 0.01 0.08 -0.04 2.03 1.99 3k12D1 PRO 105 HG3 -0.09 0.11 0.05 -0.04 2.03 2.05 3k12D1 PRO 105 HD2 -0.20 0.04 0.20 -0.04 3.68 3.67 3k12D1 PRO 105 HD3 -0.23 0.32 0.33 -0.04 3.65 4.03 3k12D1 ARG 106 H -0.26 -0.00 -0.46 -0.55 8.46 7.19 3k12D1 ARG 106 HA 0.03 0.13 0.49 -0.75 4.34 4.23 3k12D1 ARG 106 HB2 -0.10 -0.06 -0.03 -0.04 1.90 1.67 3k12D1 ARG 106 HB3 0.06 0.16 0.01 -0.04 1.80 1.99 3k12D1 ARG 106 HG2 -0.01 0.04 -0.03 -0.04 1.67 1.63 3k12D1 ARG 106 HG3 -0.08 -0.06 -0.04 -0.04 1.67 1.45 3k12D1 ARG 106 HD2 0.01 -0.01 -0.10 -0.04 3.22 3.08 3k12D1 ARG 106 HD3 -0.03 -0.01 -0.04 -0.04 3.22 3.11 3k12D1 TRP 107 H -0.07 0.35 -0.23 -0.55 7.97 7.48 3k12D1 TRP 107 HA 0.01 -0.01 0.54 -0.75 4.62 4.41 3k12D1 TRP 107 HB2 -0.01 0.11 0.09 -0.04 3.23 3.38 3k12D1 TRP 107 HB3 -0.00 0.01 -0.02 -0.04 3.23 3.18 3k12D1 TRP 107 HD1 0.01 0.02 -0.11 -0.04 7.22 7.10 3k12D1 TRP 107 HE1 0.01 0.09 -0.04 -0.04 10.20 10.21 3k12D1 TRP 107 HE3 -0.01 0.01 -0.01 -0.04 7.59 7.53 3k12D1 TRP 107 HZ2 0.00 0.06 -0.03 -0.04 7.44 7.42 3k12D1 TRP 107 HZ3 -0.00 -0.03 0.03 -0.04 7.13 7.09 3k12D1 TRP 107 HH2 0.00 0.05 -0.02 -0.04 7.19 7.18 3k12D1 ARG 108 H 0.17 0.10 0.25 -0.55 8.46 8.43 3k12D1 ARG 108 HA 0.13 0.18 0.72 -0.75 4.34 4.61 3k12D1 ARG 108 HB2 0.09 -0.02 0.08 -0.04 1.90 2.01 3k12D1 ARG 108 HB3 0.12 -0.13 0.13 -0.04 1.80 1.88 3k12D1 ARG 108 HG2 0.22 0.01 -0.02 -0.04 1.67 1.83 3k12D1 ARG 108 HG3 0.14 0.27 -0.03 -0.04 1.67 2.01 3k12D1 ARG 108 HD2 0.08 0.03 -0.25 -0.04 3.22 3.03 3k12D1 ARG 108 HD3 0.09 -0.21 0.01 -0.04 3.22 3.07 3k12D1 VAL 109 H 0.08 0.15 0.08 -0.55 8.24 8.00 3k12D1 VAL 109 HA 0.02 0.35 0.83 -0.75 4.13 4.57 3k12D1 VAL 109 HB 0.02 -0.01 -0.22 -0.04 2.12 1.87 3k12D1 VAL 109 HG13 -0.02 -0.03 -0.15 -0.04 0.97 0.73 3k12D1 VAL 109 HG23 -0.01 0.03 -0.04 -0.04 0.95 0.89 3k12D1 GLU 110 H -0.02 0.62 0.26 -0.55 8.60 8.92 3k12D1 GLU 110 HA -0.14 0.46 0.70 -0.75 4.29 4.54 3k12D1 GLU 110 HB2 -0.09 -0.05 -0.15 -0.04 2.09 1.75 3k12D1 GLU 110 HB3 -0.02 -0.02 0.04 -0.04 1.99 1.95 3k12D1 GLU 110 HG2 -0.06 0.06 0.00 -0.04 2.34 2.30 3k12D1 GLU 110 HG3 -0.18 0.10 -0.09 -0.04 2.34 2.13 3k12D1 ILE 112 HA 0.01 0.06 0.22 -0.75 4.18 3.73 3k12D1 ILE 112 HB 0.02 -0.11 0.10 -0.04 1.89 1.86 3k12D1 ILE 112 HG12 0.00 -0.09 -0.05 -0.04 1.49 1.31 3k12D1 ILE 112 HG13 -0.00 0.04 -0.31 -0.04 1.21 0.90 3k12D1 ILE 112 HG23 0.04 0.00 -0.05 -0.04 0.93 0.88 3k12D1 ILE 112 HD13 0.01 -0.01 -0.07 -0.04 0.88 0.77 3k12D1 VAL 113 H 0.04 0.67 0.34 -0.55 8.24 8.74 3k12D1 VAL 113 HA 0.04 0.34 1.18 -0.75 4.13 4.93 3k12D1 VAL 113 HB 0.02 -0.04 0.15 -0.04 2.12 2.21 3k12D1 VAL 113 HG13 0.02 -0.02 -0.18 -0.04 0.97 0.75 3k12D1 VAL 113 HG23 0.05 -0.01 -0.12 -0.04 0.95 0.83 3k12D1 VAL 114 H -0.00 0.59 0.45 -0.55 8.24 8.72 3k12D1 VAL 114 HA -0.21 0.39 0.94 -0.75 4.13 4.50 3k12D1 VAL 114 HB -0.06 -0.12 0.20 -0.04 2.12 2.10 3k12D1 VAL 114 HG13 -0.34 0.01 0.01 -0.04 0.97 0.61 3k12D1 VAL 114 HG23 -0.01 0.00 -0.05 -0.04 0.95 0.85 3k12D1 ALA 115 H -0.18 0.73 0.41 -0.55 8.40 8.81 3k12D1 ALA 115 HA -0.05 -0.02 1.05 -0.75 4.34 4.57 3k12D1 ALA 115 HB3 -0.03 0.03 -0.05 -0.04 1.41 1.31 3k12D1 ALA 116 H -0.03 0.78 0.39 -0.55 8.40 9.00 3k12D1 ALA 116 HA -0.03 0.25 1.09 -0.75 4.34 4.89 3k12D1 ALA 116 HB3 -0.01 -0.02 0.13 -0.04 1.41 1.47 3k12D1 ARG 117 H 0.00 0.60 0.16 -0.55 8.46 8.67 3k12D1 ARG 117 HA 0.02 0.12 0.72 -0.75 4.34 4.46 3k12D1 ARG 117 HB2 0.01 -0.06 -0.25 -0.04 1.90 1.56 3k12D1 ARG 117 HB3 0.02 -0.05 0.16 -0.04 1.80 1.90 3k12D1 ARG 117 HG2 0.02 -0.02 -0.37 -0.04 1.67 1.26 3k12D1 ARG 117 HG3 0.01 0.00 -0.14 -0.04 1.67 1.50 3k12D1 ARG 117 HD2 0.05 0.02 -0.31 -0.04 3.22 2.93 3k12D1 ARG 117 HD3 0.03 0.20 0.01 -0.04 3.22 3.42 3k12D1 GLU 118 H 0.06 0.17 0.01 -0.55 8.60 8.29 3k12D1 GLU 118 HA 0.04 0.19 0.94 -0.75 4.29 4.70 3k12D1 GLU 118 HB2 0.05 0.00 0.03 -0.04 2.09 2.13 3k12D1 GLU 118 HB3 0.04 -0.07 0.09 -0.04 1.99 2.01 3k12D1 GLU 118 HG2 0.02 -0.07 -0.17 -0.04 2.34 2.08 3k12D1 GLU 118 HG3 0.02 -0.00 -0.01 -0.04 2.34 2.30 3k12D1 GLY 119 H 0.02 0.05 0.14 -0.55 8.43 8.09 3k12D1 GLY 119 HA2 -0.10 -0.03 0.33 -0.51 4.01 3.70 3k12D1 GLY 119 HA3 -0.21 0.10 0.61 -0.51 4.01 4.01 3k12D1 HIS 120 H -0.39 0.10 -0.01 -0.55 8.41 7.57 3k12D1 HIS 120 HA -0.21 0.28 0.67 -0.75 4.63 4.61 3k12D1 HIS 120 HB2 -0.15 -0.05 -0.02 -0.04 3.26 3.00 3k12D1 HIS 120 HB3 -0.21 -0.05 0.21 -0.04 3.20 3.11 3k12D1 HIS 120 HD2 -0.07 0.12 0.03 -0.04 6.97 7.01 3k12D1 HIS 120 HE1 0.14 -0.04 -0.02 -0.04 7.75 7.79 3k12D1 HIS 121 H -0.18 0.38 -0.13 -0.55 8.41 7.93 3k12D1 HIS 121 HA -0.29 0.02 0.68 -0.75 4.63 4.29 3k12D1 HIS 121 HB2 -0.06 0.18 0.00 -0.04 3.26 3.35 3k12D1 HIS 121 HB3 -0.26 0.01 -0.03 -0.04 3.20 2.87 3k12D1 HIS 121 HD2 -0.01 0.40 0.10 -0.04 6.97 7.42 3k12D1 HIS 121 HE1 -0.02 -0.03 -0.03 -0.04 7.75 7.63 3k12D1 HIS 122 H -0.23 0.10 0.20 -0.55 8.41 7.93 3k12D1 HIS 122 HA -0.17 0.19 0.78 -0.75 4.63 4.67 3k12D1 HIS 122 HB2 -0.13 -0.06 0.09 -0.04 3.26 3.12 3k12D1 HIS 122 HB3 -0.10 0.05 0.05 -0.04 3.20 3.15 3k12D1 HIS 122 HD2 -0.08 -0.04 0.04 -0.04 6.97 6.84 3k12D1 HIS 122 HE1 -0.28 -0.01 -0.07 -0.04 7.75 7.34 3k12D1 HIS 123 H 0.07 0.27 0.05 -0.55 8.41 8.26 3k12D1 HIS 123 HA 0.01 0.17 0.55 -0.75 4.63 4.62 3k12D1 HIS 123 HB2 -0.01 0.13 0.02 -0.04 3.26 3.37 3k12D1 HIS 123 HB3 -0.01 -0.04 0.04 -0.04 3.20 3.14 3k12D1 HIS 123 HD2 -0.02 0.14 -0.08 -0.04 6.97 6.96 3k12D1 HIS 123 HE1 -0.08 -0.11 -0.11 -0.04 7.75 7.41