============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. PHE 3 1.000 22.680 -15.674 -15.068 -99.200 -91.000 PHE 17 1.000 19.977 -36.437 8.989 -99.200 -91.000 TYR 21 0.840 33.182 -41.349 4.543 -99.200 -91.000 HIS 35 0.900 17.889 -17.241 11.091 -99.200 -91.000 TRP 38 1.040 12.887 -10.585 17.402 -99.200 -91.000 TRP6 38 1.020 10.583 -10.081 17.215 -99.200 -91.000 TRP 64 1.040 32.642 -26.810 11.071 -99.200 -91.000 TRP6 64 1.020 31.530 -25.409 12.596 -99.200 -91.000 TYR 66 0.840 32.723 -35.978 18.007 -99.200 -91.000 PHE 77 1.000 25.821 -23.769 -4.475 -99.200 -91.000 TYR 98 0.840 26.415 -14.774 15.300 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3k8aA1 MET 1 HA -0.08 -0.04 0.15 -0.75 4.52 3.80 3k8aA1 MET 1 HB2 -0.06 -0.02 0.06 -0.04 2.15 2.09 3k8aA1 MET 1 HB3 -0.08 -0.02 0.08 -0.04 2.03 1.97 3k8aA1 MET 1 HG2 -0.08 -0.02 0.03 -0.04 2.63 2.51 3k8aA1 MET 1 HG3 -0.16 -0.00 0.07 -0.04 2.56 2.43 3k8aA1 MET 1 HE3 -0.17 -0.02 -0.22 -0.04 2.10 1.65 3k8aA1 GLY 2 H -0.07 0.04 0.05 -0.55 8.43 7.91 3k8aA1 GLY 2 HA2 -0.07 0.04 0.23 -0.51 4.01 3.70 3k8aA1 GLY 2 HA3 -0.05 -0.01 0.27 -0.51 4.01 3.72 3k8aA1 PHE 3 H 0.12 0.13 0.15 -0.55 8.34 8.19 3k8aA1 PHE 3 HA -0.02 0.12 0.77 -0.75 4.62 4.73 3k8aA1 PHE 3 HB2 -0.04 -0.03 0.14 -0.04 3.15 3.18 3k8aA1 PHE 3 HB3 -0.03 0.04 -0.02 -0.04 3.06 3.01 3k8aA1 PHE 3 HD2 -0.02 -0.02 0.04 -0.04 7.28 7.23 3k8aA1 PHE 3 HE2 -0.02 -0.01 0.00 -0.04 7.38 7.32 3k8aA1 PHE 3 HZ -0.01 -0.01 -0.00 -0.04 7.32 7.25 3k8aA1 THR 4 H 0.10 0.13 0.09 -0.55 8.28 8.05 3k8aA1 THR 4 HA 0.03 0.01 0.10 -0.75 4.39 3.77 3k8aA1 THR 4 HB 0.04 -0.00 0.10 -0.04 4.32 4.42 3k8aA1 THR 4 HG23 0.02 -0.01 -0.04 -0.04 1.22 1.15 3k8aA1 ASN 5 H 0.03 0.18 0.06 -0.55 8.53 8.25 3k8aA1 ASN 5 HA 0.05 0.15 0.72 -0.75 4.76 4.92 3k8aA1 ASN 5 HB2 0.00 0.11 -0.05 -0.04 2.88 2.90 3k8aA1 ASN 5 HB3 0.01 -0.02 0.27 -0.04 2.79 3.01 3k8aA1 ASN 5 HD21 0.08 0.26 0.15 -0.04 7.03 7.48 3k8aA1 ASN 5 HD22 -0.01 -0.01 0.06 -0.04 7.74 7.74 3k8aA1 LEU 6 H 0.04 0.19 -0.04 -0.55 8.37 8.02 3k8aA1 LEU 6 HA 0.07 0.46 1.28 -0.75 4.35 5.41 3k8aA1 LEU 6 HB2 0.03 -0.06 0.06 -0.04 1.64 1.63 3k8aA1 LEU 6 HB3 0.03 -0.01 -0.03 -0.04 1.64 1.58 3k8aA1 LEU 6 HG 0.06 0.11 -0.13 -0.04 1.64 1.64 3k8aA1 LEU 6 HD13 0.02 -0.02 -0.07 -0.04 0.93 0.83 3k8aA1 LEU 6 HD23 0.03 0.01 -0.02 -0.04 0.89 0.87 3k8aA1 VAL 7 H 0.03 0.61 0.17 -0.55 8.24 8.50 3k8aA1 VAL 7 HA -0.00 0.22 0.96 -0.75 4.13 4.55 3k8aA1 VAL 7 HB -0.03 -0.08 -0.14 -0.04 2.12 1.83 3k8aA1 VAL 7 HG13 -0.05 0.01 -0.24 -0.04 0.97 0.65 3k8aA1 VAL 7 HG23 0.01 0.01 -0.23 -0.04 0.95 0.70 3k8aA1 SER 8 H -0.01 0.25 0.10 -0.55 8.46 8.25 3k8aA1 SER 8 HA -0.02 0.40 0.91 -0.75 4.49 5.03 3k8aA1 SER 8 HB2 0.01 -0.03 0.10 -0.04 3.95 3.98 3k8aA1 SER 8 HB3 0.01 -0.01 0.02 -0.04 3.93 3.91 3k8aA1 LEU 9 H -0.03 0.65 0.21 -0.55 8.37 8.66 3k8aA1 LEU 9 HA -0.06 0.12 0.84 -0.75 4.35 4.50 3k8aA1 LEU 9 HB2 -0.09 -0.03 -0.29 -0.04 1.64 1.19 3k8aA1 LEU 9 HB3 -0.06 -0.02 -0.11 -0.04 1.64 1.41 3k8aA1 LEU 9 HG -0.07 0.17 -0.30 -0.04 1.64 1.40 3k8aA1 LEU 9 HD13 -0.49 -0.01 -0.04 -0.04 0.93 0.35 3k8aA1 LEU 9 HD23 -0.08 -0.01 -0.23 -0.04 0.89 0.53 3k8aA1 ALA 10 H 0.04 0.18 0.17 -0.55 8.40 8.24 3k8aA1 ALA 10 HA 0.03 0.33 1.03 -0.75 4.34 4.98 3k8aA1 ALA 10 HB3 -0.10 -0.02 0.06 -0.04 1.41 1.30 3k8aA1 ALA 11 H -0.01 0.52 0.28 -0.55 8.40 8.64 3k8aA1 ALA 11 HA 0.00 0.06 0.64 -0.75 4.34 4.28 3k8aA1 ALA 11 HB3 0.05 0.03 -0.37 -0.04 1.41 1.07 3k8aA1 LEU 12 H -0.02 0.47 0.28 -0.55 8.37 8.56 3k8aA1 LEU 12 HA 0.02 0.19 0.86 -0.75 4.35 4.67 3k8aA1 LEU 12 HB2 -0.01 -0.02 0.14 -0.04 1.64 1.71 3k8aA1 LEU 12 HB3 0.00 0.19 -0.11 -0.04 1.64 1.68 3k8aA1 LEU 12 HG -0.02 0.01 -0.01 -0.04 1.64 1.58 3k8aA1 LEU 12 HD13 0.00 -0.01 -0.12 -0.04 0.93 0.77 3k8aA1 LEU 12 HD23 -0.06 -0.03 0.05 -0.04 0.89 0.81 3k8aA1 ILE 13 H 0.06 0.64 0.36 -0.55 8.25 8.76 3k8aA1 ILE 13 HA 0.02 -0.03 0.52 -0.75 4.18 3.93 3k8aA1 ILE 13 HB 0.08 0.11 0.18 -0.04 1.89 2.22 3k8aA1 ILE 13 HG12 0.03 -0.07 -0.07 -0.04 1.49 1.35 3k8aA1 ILE 13 HG13 0.10 0.04 0.07 -0.04 1.21 1.39 3k8aA1 ILE 13 HG23 0.05 -0.04 -0.23 -0.04 0.93 0.67 3k8aA1 ILE 13 HD13 0.25 0.02 -0.08 -0.04 0.88 1.04 3k8aA1 GLU 14 H -0.00 0.57 0.51 -0.55 8.60 9.13 3k8aA1 GLU 14 HA -0.02 0.15 0.70 -0.75 4.29 4.37 3k8aA1 GLU 14 HB2 -0.01 -0.01 0.06 -0.04 2.09 2.09 3k8aA1 GLU 14 HB3 -0.02 -0.06 0.03 -0.04 1.99 1.90 3k8aA1 GLU 14 HG2 -0.03 -0.01 -0.06 -0.04 2.34 2.20 3k8aA1 GLU 14 HG3 -0.02 0.00 0.02 -0.04 2.34 2.30 3k8aA1 LYS 15 H -0.04 0.24 0.30 -0.55 8.42 8.37 3k8aA1 LYS 15 HA -0.12 0.18 0.67 -0.75 4.32 4.30 3k8aA1 LYS 15 HB2 -0.16 0.08 -0.09 -0.04 1.87 1.66 3k8aA1 LYS 15 HB3 -0.19 -0.10 0.02 -0.04 1.79 1.48 3k8aA1 LYS 15 HG2 -0.83 -0.05 -0.32 -0.04 1.46 0.23 3k8aA1 LYS 15 HG3 -0.35 0.01 -0.01 -0.04 1.46 1.08 3k8aA1 LYS 15 HD2 -0.25 0.03 -0.04 -0.04 1.69 1.38 3k8aA1 LYS 15 HD3 -0.51 -0.03 -0.08 -0.04 1.68 1.01 3k8aA1 LYS 15 HE2 -0.28 -0.01 -0.05 -0.04 2.99 2.62 3k8aA1 LYS 15 HE3 -1.06 -0.02 -0.10 -0.04 2.99 1.77 3k8aA1 ALA 16 H -0.15 0.22 0.04 -0.55 8.40 7.96 3k8aA1 ALA 16 HA 0.01 0.18 1.01 -0.75 4.34 4.79 3k8aA1 ALA 16 HB3 0.03 0.02 -0.05 -0.04 1.41 1.37 3k8aA1 PHE 17 H 0.29 0.27 0.07 -0.55 8.34 8.41 3k8aA1 PHE 17 HA -0.00 0.02 0.31 -0.75 4.62 4.19 3k8aA1 PHE 17 HB2 -0.01 -0.04 0.07 -0.04 3.15 3.13 3k8aA1 PHE 17 HB3 -0.01 0.06 0.05 -0.04 3.06 3.12 3k8aA1 PHE 17 HD2 -0.01 0.08 -0.16 -0.04 7.28 7.15 3k8aA1 PHE 17 HE2 -0.01 -0.01 -0.13 -0.04 7.38 7.19 3k8aA1 PHE 17 HZ -0.01 -0.00 -0.08 -0.04 7.32 7.19 3k8aA1 PRO 18 HA 0.05 0.00 0.47 -0.51 4.44 4.46 3k8aA1 PRO 18 HB2 0.06 0.05 0.07 -0.04 2.28 2.41 3k8aA1 PRO 18 HB3 0.05 0.00 0.15 -0.04 2.02 2.18 3k8aA1 PRO 18 HG2 0.06 -0.00 0.11 -0.04 2.03 2.16 3k8aA1 PRO 18 HG3 0.04 0.03 0.14 -0.04 2.03 2.20 3k8aA1 PRO 18 HD2 0.18 0.04 0.19 -0.04 3.68 4.04 3k8aA1 PRO 18 HD3 0.04 0.10 0.22 -0.04 3.65 3.97 3k8aA1 ILE 19 H 0.04 0.00 0.23 -0.55 8.25 7.98 3k8aA1 ILE 19 HA -0.05 0.11 0.57 -0.75 4.18 4.06 3k8aA1 ILE 19 HB -0.15 -0.02 -0.06 -0.04 1.89 1.62 3k8aA1 ILE 19 HG12 0.06 -0.01 0.08 -0.04 1.49 1.58 3k8aA1 ILE 19 HG13 0.05 0.03 0.23 -0.04 1.21 1.48 3k8aA1 ILE 19 HG23 -0.08 0.00 0.03 -0.04 0.93 0.84 3k8aA1 ILE 19 HD13 0.08 -0.03 0.07 -0.04 0.88 0.97 3k8aA1 ARG 20 H -0.26 0.51 0.42 -0.55 8.46 8.58 3k8aA1 ARG 20 HA -0.17 0.17 0.83 -0.75 4.34 4.41 3k8aA1 ARG 20 HB2 -0.06 0.12 -0.10 -0.04 1.90 1.82 3k8aA1 ARG 20 HB3 -0.10 -0.05 0.04 -0.04 1.80 1.65 3k8aA1 ARG 20 HG2 -0.01 -0.21 0.13 -0.04 1.67 1.54 3k8aA1 ARG 20 HG3 0.01 0.06 0.12 -0.04 1.67 1.82 3k8aA1 ARG 20 HD2 -0.01 -0.01 -0.00 -0.04 3.22 3.16 3k8aA1 ARG 20 HD3 -0.03 0.04 -0.02 -0.04 3.22 3.16 3k8aA1 TYR 21 H 0.04 0.21 0.14 -0.55 8.29 8.13 3k8aA1 TYR 21 HA 0.02 0.26 0.89 -0.75 4.56 4.98 3k8aA1 TYR 21 HB2 0.01 -0.05 -0.04 -0.04 3.06 2.94 3k8aA1 TYR 21 HB3 0.01 0.07 -0.12 -0.04 2.98 2.90 3k8aA1 TYR 21 HD2 0.02 0.12 -0.16 -0.04 7.15 7.09 3k8aA1 TYR 21 HE2 0.02 -0.02 -0.08 -0.04 6.85 6.73 3k8aA1 THR 22 H 0.10 0.46 0.09 -0.55 8.28 8.38 3k8aA1 THR 22 HA 0.04 0.13 0.46 -0.75 4.39 4.26 3k8aA1 THR 22 HB 0.03 0.04 0.13 -0.04 4.32 4.49 3k8aA1 THR 22 HG23 0.03 0.07 0.00 -0.04 1.22 1.28 3k8aA1 PRO 23 HA 0.03 0.13 0.44 -0.51 4.44 4.53 3k8aA1 PRO 23 HB2 0.02 -0.00 0.03 -0.04 2.28 2.28 3k8aA1 PRO 23 HB3 0.02 0.05 0.11 -0.04 2.02 2.16 3k8aA1 PRO 23 HG2 0.02 0.03 0.10 -0.04 2.03 2.13 3k8aA1 PRO 23 HG3 0.02 0.08 0.11 -0.04 2.03 2.20 3k8aA1 PRO 23 HD2 0.03 0.04 0.22 -0.04 3.68 3.93 3k8aA1 PRO 23 HD3 0.03 0.17 0.22 -0.04 3.65 4.03 3k8aA1 ALA 24 H 0.03 0.00 -0.43 -0.55 8.40 7.46 3k8aA1 ALA 24 HA 0.02 0.17 0.44 -0.75 4.34 4.22 3k8aA1 ALA 24 HB3 0.02 -0.01 0.06 -0.04 1.41 1.45 3k8aA1 GLY 25 H 0.07 0.64 -0.43 -0.55 8.43 8.16 3k8aA1 GLY 25 HA2 0.02 0.06 0.24 -0.51 4.01 3.83 3k8aA1 GLY 25 HA3 0.03 0.16 0.74 -0.51 4.01 4.43 3k8aA1 ILE 26 H 0.07 0.06 -0.29 -0.55 8.25 7.54 3k8aA1 ILE 26 HA 0.09 0.09 0.39 -0.75 4.18 3.99 3k8aA1 ILE 26 HB 0.05 -0.11 0.05 -0.04 1.89 1.85 3k8aA1 ILE 26 HG12 0.04 0.03 0.03 -0.04 1.49 1.55 3k8aA1 ILE 26 HG13 0.05 0.02 -0.02 -0.04 1.21 1.22 3k8aA1 ILE 26 HG23 0.04 0.02 -0.07 -0.04 0.93 0.88 3k8aA1 ILE 26 HD13 0.03 -0.01 -0.01 -0.04 0.88 0.85 3k8aA1 PRO 27 HA -0.15 0.34 0.70 -0.51 4.44 4.81 3k8aA1 PRO 27 HB2 0.01 0.01 -0.04 -0.04 2.28 2.22 3k8aA1 PRO 27 HB3 0.04 0.09 0.06 -0.04 2.02 2.17 3k8aA1 PRO 27 HG2 0.08 -0.02 0.01 -0.04 2.03 2.07 3k8aA1 PRO 27 HG3 0.17 0.12 0.08 -0.04 2.03 2.36 3k8aA1 PRO 27 HD2 0.06 -0.14 0.31 -0.04 3.68 3.87 3k8aA1 PRO 27 HD3 0.10 0.14 0.24 -0.04 3.65 4.09 3k8aA1 VAL 28 H -0.24 0.69 0.31 -0.55 8.24 8.45 3k8aA1 VAL 28 HA -0.04 0.21 1.03 -0.75 4.13 4.58 3k8aA1 VAL 28 HB -0.08 -0.05 -0.07 -0.04 2.12 1.88 3k8aA1 VAL 28 HG13 -0.04 -0.01 -0.18 -0.04 0.97 0.70 3k8aA1 VAL 28 HG23 -0.02 0.03 -0.23 -0.04 0.95 0.69 3k8aA1 LEU 29 H -0.02 0.56 0.26 -0.55 8.37 8.62 3k8aA1 LEU 29 HA -0.00 0.21 1.09 -0.75 4.35 4.88 3k8aA1 LEU 29 HB2 0.02 0.07 -0.10 -0.04 1.64 1.59 3k8aA1 LEU 29 HB3 0.03 -0.08 0.14 -0.04 1.64 1.68 3k8aA1 LEU 29 HG 0.06 -0.02 -0.36 -0.04 1.64 1.28 3k8aA1 LEU 29 HD13 0.07 -0.00 -0.01 -0.04 0.93 0.95 3k8aA1 LEU 29 HD23 0.12 0.04 -0.17 -0.04 0.89 0.84 3k8aA1 ASP 30 H 0.03 0.21 0.11 -0.55 8.40 8.21 3k8aA1 ASP 30 HA 0.01 0.19 0.83 -0.75 4.63 4.91 3k8aA1 ASP 30 HB2 -0.02 0.01 0.10 -0.04 2.71 2.76 3k8aA1 ASP 30 HB3 -0.10 0.01 0.03 -0.04 2.70 2.60 3k8aA1 ILE 31 H 0.09 0.50 0.47 -0.55 8.25 8.76 3k8aA1 ILE 31 HA 0.14 0.20 0.98 -0.75 4.18 4.75 3k8aA1 ILE 31 HB 0.03 0.02 -0.18 -0.04 1.89 1.72 3k8aA1 ILE 31 HG12 0.06 0.04 -0.03 -0.04 1.49 1.52 3k8aA1 ILE 31 HG13 0.09 0.20 -0.40 -0.04 1.21 1.06 3k8aA1 ILE 31 HG23 0.01 -0.02 -0.25 -0.04 0.93 0.63 3k8aA1 ILE 31 HD13 0.05 -0.00 -0.23 -0.04 0.88 0.66 3k8aA1 ILE 32 H 0.04 0.63 0.38 -0.55 8.25 8.75 3k8aA1 ILE 32 HA 0.05 0.19 0.97 -0.75 4.18 4.64 3k8aA1 ILE 32 HB 0.01 -0.09 0.15 -0.04 1.89 1.92 3k8aA1 ILE 32 HG12 0.15 0.05 -0.02 -0.04 1.49 1.63 3k8aA1 ILE 32 HG13 0.24 -0.04 -0.17 -0.04 1.21 1.20 3k8aA1 ILE 32 HG23 0.02 0.01 -0.20 -0.04 0.93 0.72 3k8aA1 ILE 32 HD13 0.11 0.01 -0.06 -0.04 0.88 0.89 3k8aA1 LEU 33 H 0.01 0.64 0.19 -0.55 8.37 8.66 3k8aA1 LEU 33 HA 0.00 0.21 0.85 -0.75 4.35 4.65 3k8aA1 LEU 33 HB2 -0.01 0.15 0.12 -0.04 1.64 1.86 3k8aA1 LEU 33 HB3 -0.00 -0.02 -0.18 -0.04 1.64 1.39 3k8aA1 LEU 33 HG -0.02 -0.04 -0.28 -0.04 1.64 1.25 3k8aA1 LEU 33 HD13 -0.05 -0.01 -0.20 -0.04 0.93 0.63 3k8aA1 LEU 33 HD23 -0.02 0.01 -0.28 -0.04 0.89 0.56 3k8aA1 LYS 34 H 0.01 0.65 0.27 -0.55 8.42 8.79 3k8aA1 LYS 34 HA 0.01 0.24 1.17 -0.75 4.32 4.98 3k8aA1 LYS 34 HB2 -0.01 -0.05 -0.01 -0.04 1.87 1.76 3k8aA1 LYS 34 HB3 -0.01 0.04 0.20 -0.04 1.79 1.97 3k8aA1 LYS 34 HG2 -0.03 -0.02 -0.03 -0.04 1.46 1.34 3k8aA1 LYS 34 HG3 -0.03 0.06 -0.15 -0.04 1.46 1.30 3k8aA1 LYS 34 HD2 -0.01 0.02 0.01 -0.04 1.69 1.68 3k8aA1 LYS 34 HD3 -0.02 -0.02 -0.03 -0.04 1.68 1.57 3k8aA1 LYS 34 HE2 -0.02 -0.03 -0.05 -0.04 2.99 2.85 3k8aA1 LYS 34 HE3 -0.03 -0.01 -0.04 -0.04 2.99 2.87 3k8aA1 HIS 35 H 0.07 0.94 0.45 -0.55 8.41 9.32 3k8aA1 HIS 35 HA -0.06 0.13 1.02 -0.75 4.63 4.96 3k8aA1 HIS 35 HB2 -0.05 -0.00 -0.08 -0.04 3.26 3.09 3k8aA1 HIS 35 HB3 -0.05 0.03 0.06 -0.04 3.20 3.20 3k8aA1 HIS 35 HD2 -0.07 -0.02 -0.44 -0.04 6.97 6.40 3k8aA1 HIS 35 HE1 -0.04 -0.04 -0.01 -0.04 7.75 7.61 3k8aA1 GLU 36 H -1.25 0.14 0.06 -0.55 8.60 7.00 3k8aA1 GLU 36 HA -0.27 0.35 1.01 -0.75 4.29 4.63 3k8aA1 GLU 36 HB2 -0.16 0.05 -0.55 -0.04 2.09 1.39 3k8aA1 GLU 36 HB3 -0.21 -0.03 0.07 -0.04 1.99 1.79 3k8aA1 GLU 36 HG2 -0.11 -0.02 -0.04 -0.04 2.34 2.13 3k8aA1 GLU 36 HG3 -0.15 -0.04 -0.05 -0.04 2.34 2.06 3k8aA1 SER 37 H -0.28 0.46 0.32 -0.55 8.46 8.42 3k8aA1 SER 37 HA -0.13 0.20 0.98 -0.75 4.49 4.79 3k8aA1 SER 37 HB2 0.05 0.02 0.06 -0.04 3.95 4.05 3k8aA1 SER 37 HB3 -0.16 -0.01 -0.12 -0.04 3.93 3.61 3k8aA1 TRP 38 H 0.23 0.17 0.17 -0.55 7.97 7.99 3k8aA1 TRP 38 HA 0.01 0.52 1.02 -0.75 4.62 5.41 3k8aA1 TRP 38 HB2 -0.00 -0.02 0.17 -0.04 3.23 3.33 3k8aA1 TRP 38 HB3 0.00 -0.03 -0.02 -0.04 3.23 3.15 3k8aA1 TRP 38 HD1 -0.02 -0.00 -0.04 -0.04 7.22 7.11 3k8aA1 TRP 38 HE1 -0.02 0.02 -0.07 -0.04 10.20 10.09 3k8aA1 TRP 38 HE3 0.00 -0.07 -0.45 -0.04 7.59 7.04 3k8aA1 TRP 38 HZ2 -0.01 0.02 -0.05 -0.04 7.44 7.36 3k8aA1 TRP 38 HZ3 0.00 0.12 -0.16 -0.04 7.13 7.05 3k8aA1 TRP 38 HH2 -0.00 0.02 -0.03 -0.04 7.19 7.14 3k8aA1 GLN 39 H 0.12 0.45 0.22 -0.55 8.47 8.72 3k8aA1 GLN 39 HA 0.12 0.16 0.92 -0.75 4.36 4.80 3k8aA1 GLN 39 HB2 0.06 0.03 -0.02 -0.04 2.15 2.18 3k8aA1 GLN 39 HB3 0.06 0.03 0.08 -0.04 2.02 2.16 3k8aA1 GLN 39 HG2 0.08 -0.04 -0.22 -0.04 2.40 2.18 3k8aA1 GLN 39 HG3 0.05 0.03 -0.06 -0.04 2.39 2.37 3k8aA1 GLN 39 HE21 0.11 0.01 -0.07 -0.04 6.97 6.98 3k8aA1 GLN 39 HE22 0.13 -0.11 -0.27 -0.04 7.69 7.40 3k8aA1 GLU 40 H 0.07 0.13 0.15 -0.55 8.60 8.41 3k8aA1 GLU 40 HA 0.08 0.20 0.60 -0.75 4.29 4.41 3k8aA1 GLU 40 HB2 0.05 0.01 0.05 -0.04 2.09 2.16 3k8aA1 GLU 40 HB3 0.04 -0.02 0.10 -0.04 1.99 2.07 3k8aA1 GLU 40 HG2 0.03 0.00 -0.07 -0.04 2.34 2.26 3k8aA1 GLU 40 HG3 0.04 -0.12 -0.18 -0.04 2.34 2.04 3k8aA1 GLU 41 H 0.06 0.79 0.21 -0.55 8.60 9.10 3k8aA1 GLU 41 HA 0.03 0.06 0.56 -0.75 4.29 4.19 3k8aA1 GLU 41 HB2 0.04 0.03 -0.24 -0.04 2.09 1.88 3k8aA1 GLU 41 HB3 0.04 0.02 0.01 -0.04 1.99 2.01 3k8aA1 GLU 41 HG2 0.02 -0.03 -0.09 -0.04 2.34 2.21 3k8aA1 GLU 41 HG3 0.02 0.02 0.07 -0.04 2.34 2.42 3k8aA1 ASN 42 H 0.02 0.17 0.07 -0.55 8.53 8.24 3k8aA1 ASN 42 HA 0.02 0.03 0.35 -0.75 4.76 4.40 3k8aA1 ASN 42 HB2 0.02 -0.02 -0.06 -0.04 2.88 2.78 3k8aA1 ASN 42 HB3 0.02 0.16 -0.06 -0.04 2.79 2.87 3k8aA1 ASN 42 HD21 0.01 -0.01 0.05 -0.04 7.03 7.05 3k8aA1 ASN 42 HD22 0.02 0.03 0.08 -0.04 7.74 7.82 3k8aA1 GLY 43 H 0.02 -0.00 -0.32 -0.55 8.43 7.59 3k8aA1 GLY 43 HA2 0.02 -0.03 0.27 -0.51 4.01 3.76 3k8aA1 GLY 43 HA3 0.02 0.17 0.47 -0.51 4.01 4.16 3k8aA1 GLN 44 H 0.04 0.50 -0.24 -0.55 8.47 8.23 3k8aA1 GLN 44 HA 0.03 0.22 0.95 -0.75 4.36 4.81 3k8aA1 GLN 44 HB2 0.05 -0.05 0.18 -0.04 2.15 2.28 3k8aA1 GLN 44 HB3 0.03 0.02 -0.02 -0.04 2.02 2.01 3k8aA1 GLN 44 HG2 0.06 0.01 -0.13 -0.04 2.40 2.30 3k8aA1 GLN 44 HG3 0.06 -0.01 -0.03 -0.04 2.39 2.37 3k8aA1 GLN 44 HE21 0.03 0.01 0.05 -0.04 6.97 7.02 3k8aA1 GLN 44 HE22 0.04 0.01 0.01 -0.04 7.69 7.71 3k8aA1 GLN 45 H 0.06 0.13 0.17 -0.55 8.47 8.28 3k8aA1 GLN 45 HA 0.16 0.29 0.75 -0.75 4.36 4.81 3k8aA1 GLN 45 HB2 0.01 -0.01 0.03 -0.04 2.15 2.14 3k8aA1 GLN 45 HB3 0.22 -0.00 -0.04 -0.04 2.02 2.15 3k8aA1 GLN 45 HG2 0.05 -0.01 -0.23 -0.04 2.40 2.16 3k8aA1 GLN 45 HG3 -0.02 -0.00 -0.01 -0.04 2.39 2.32 3k8aA1 GLN 45 HE21 -0.08 0.01 -0.04 -0.04 6.97 6.81 3k8aA1 GLN 45 HE22 -0.07 0.00 -0.03 -0.04 7.69 7.55 3k8aA1 CYS 46 H 0.36 0.35 0.26 -0.55 8.50 8.92 3k8aA1 CYS 46 HA 0.21 0.14 0.94 -0.75 4.58 5.11 3k8aA1 CYS 46 HB2 0.07 -0.02 0.03 -0.04 2.97 3.02 3k8aA1 CYS 46 HB3 -0.00 0.07 -0.19 -0.04 2.97 2.81 3k8aA1 LEU 47 H -0.37 0.15 0.16 -0.55 8.37 7.77 3k8aA1 LEU 47 HA -1.39 0.14 0.69 -0.75 4.35 3.03 3k8aA1 LEU 47 HB2 -1.19 -0.02 0.12 -0.04 1.64 0.51 3k8aA1 LEU 47 HB3 -0.43 -0.01 0.15 -0.04 1.64 1.31 3k8aA1 LEU 47 HG -0.40 -0.01 -0.19 -0.04 1.64 1.00 3k8aA1 LEU 47 HD13 -1.04 0.02 -0.03 -0.04 0.93 -0.15 3k8aA1 LEU 47 HD23 -0.26 -0.01 -0.04 -0.04 0.89 0.55 3k8aA1 VAL 48 H -0.38 0.92 0.48 -0.55 8.24 8.71 3k8aA1 VAL 48 HA -0.12 0.15 0.99 -0.75 4.13 4.40 3k8aA1 VAL 48 HB -0.00 -0.06 0.14 -0.04 2.12 2.15 3k8aA1 VAL 48 HG13 0.04 -0.01 -0.21 -0.04 0.97 0.75 3k8aA1 VAL 48 HG23 -0.03 0.02 -0.13 -0.04 0.95 0.77 3k8aA1 GLN 49 H -0.07 0.22 0.18 -0.55 8.47 8.25 3k8aA1 GLN 49 HA -0.06 0.27 1.01 -0.75 4.36 4.82 3k8aA1 GLN 49 HB2 -0.05 -0.02 0.10 -0.04 2.15 2.14 3k8aA1 GLN 49 HB3 -0.05 0.01 0.01 -0.04 2.02 1.95 3k8aA1 GLN 49 HG2 -0.11 0.05 -0.07 -0.04 2.40 2.22 3k8aA1 GLN 49 HG3 -0.12 -0.02 -0.14 -0.04 2.39 2.08 3k8aA1 GLN 49 HE21 -0.05 -0.00 -0.02 -0.04 6.97 6.85 3k8aA1 GLN 49 HE22 -0.08 -0.00 -0.03 -0.04 7.69 7.54 3k8aA1 LEU 50 H 0.02 0.54 0.25 -0.55 8.37 8.63 3k8aA1 LEU 50 HA 0.00 0.08 0.63 -0.75 4.35 4.31 3k8aA1 LEU 50 HB2 0.01 0.10 -0.21 -0.04 1.64 1.50 3k8aA1 LEU 50 HB3 0.09 -0.09 -0.08 -0.04 1.64 1.52 3k8aA1 LEU 50 HG -0.01 0.00 -0.41 -0.04 1.64 1.18 3k8aA1 LEU 50 HD13 -0.02 -0.00 -0.02 -0.04 0.93 0.85 3k8aA1 LEU 50 HD23 -0.11 -0.02 -0.13 -0.04 0.89 0.59 3k8aA1 GLU 51 H -0.00 0.24 0.16 -0.55 8.60 8.45 3k8aA1 GLU 51 HA 0.01 0.45 1.14 -0.75 4.29 5.14 3k8aA1 GLU 51 HB2 -0.00 -0.06 0.04 -0.04 2.09 2.02 3k8aA1 GLU 51 HB3 -0.00 -0.00 0.12 -0.04 1.99 2.07 3k8aA1 GLU 51 HG2 0.01 -0.02 -0.11 -0.04 2.34 2.18 3k8aA1 GLU 51 HG3 -0.00 0.02 -0.01 -0.04 2.34 2.31 3k8aA1 ILE 52 H 0.00 0.57 0.28 -0.55 8.25 8.56 3k8aA1 ILE 52 HA -0.01 0.23 0.97 -0.75 4.18 4.63 3k8aA1 ILE 52 HB -0.02 -0.05 -0.28 -0.04 1.89 1.50 3k8aA1 ILE 52 HG12 -0.02 0.18 -0.05 -0.04 1.49 1.56 3k8aA1 ILE 52 HG13 -0.02 0.10 0.03 -0.04 1.21 1.28 3k8aA1 ILE 52 HG23 -0.03 -0.00 -0.09 -0.04 0.93 0.76 3k8aA1 ILE 52 HD13 -0.03 -0.04 -0.19 -0.04 0.88 0.57 3k8aA1 PRO 53 HA 0.03 0.17 0.81 -0.51 4.44 4.94 3k8aA1 PRO 53 HB2 -0.01 -0.01 0.05 -0.04 2.28 2.26 3k8aA1 PRO 53 HB3 0.02 0.02 0.18 -0.04 2.02 2.20 3k8aA1 PRO 53 HG2 -0.01 0.08 0.12 -0.04 2.03 2.18 3k8aA1 PRO 53 HG3 0.00 0.03 0.12 -0.04 2.03 2.15 3k8aA1 PRO 53 HD2 -0.01 0.20 0.36 -0.04 3.68 4.19 3k8aA1 PRO 53 HD3 0.00 0.16 0.30 -0.04 3.65 4.07 3k8aA1 ALA 54 H 0.01 0.69 0.50 -0.55 8.40 9.05 3k8aA1 ALA 54 HA -0.05 0.11 0.76 -0.75 4.34 4.40 3k8aA1 ALA 54 HB3 -0.05 -0.01 -0.07 -0.04 1.41 1.24 3k8aA1 ARG 55 H -0.09 0.51 0.39 -0.55 8.46 8.72 3k8aA1 ARG 55 HA -0.03 0.32 1.11 -0.75 4.34 4.98 3k8aA1 ARG 55 HB2 -0.05 -0.04 -0.22 -0.04 1.90 1.55 3k8aA1 ARG 55 HB3 -0.08 -0.05 0.00 -0.04 1.80 1.64 3k8aA1 ARG 55 HG2 -0.04 0.06 -0.16 -0.04 1.67 1.49 3k8aA1 ARG 55 HG3 -0.04 -0.01 -0.14 -0.04 1.67 1.43 3k8aA1 ARG 55 HD2 -0.04 -0.02 -0.16 -0.04 3.22 2.96 3k8aA1 ARG 55 HD3 -0.03 -0.02 -0.15 -0.04 3.22 2.98 3k8aA1 ILE 56 H -0.03 0.66 0.33 -0.55 8.25 8.67 3k8aA1 ILE 56 HA -0.07 0.22 0.96 -0.75 4.18 4.53 3k8aA1 ILE 56 HB -0.00 0.02 0.02 -0.04 1.89 1.88 3k8aA1 ILE 56 HG12 -0.12 -0.00 -0.27 -0.04 1.49 1.06 3k8aA1 ILE 56 HG13 -0.05 0.05 -0.23 -0.04 1.21 0.94 3k8aA1 ILE 56 HG23 -0.04 0.03 -0.27 -0.04 0.93 0.61 3k8aA1 ILE 56 HD13 -0.15 0.00 -0.20 -0.04 0.88 0.49 3k8aA1 LEU 57 H -0.03 0.22 0.15 -0.55 8.37 8.16 3k8aA1 LEU 57 HA -0.00 0.37 1.16 -0.75 4.35 5.12 3k8aA1 LEU 57 HB2 -0.01 0.02 0.07 -0.04 1.64 1.68 3k8aA1 LEU 57 HB3 0.01 -0.04 0.05 -0.04 1.64 1.63 3k8aA1 LEU 57 HG 0.00 0.04 -0.01 -0.04 1.64 1.64 3k8aA1 LEU 57 HD13 -0.02 0.06 -0.45 -0.04 0.93 0.47 3k8aA1 LEU 57 HD23 0.01 -0.00 -0.05 -0.04 0.89 0.81 3k8aA1 GLY 58 H 0.02 0.43 0.25 -0.55 8.43 8.59 3k8aA1 GLY 58 HA2 0.05 0.09 0.41 -0.51 4.01 4.04 3k8aA1 GLY 58 HA3 0.04 -0.05 0.33 -0.51 4.01 3.82 3k8aA1 ARG 59 H 0.04 0.14 0.21 -0.55 8.46 8.30 3k8aA1 ARG 59 HA 0.06 0.07 0.28 -0.75 4.34 3.99 3k8aA1 ARG 59 HB2 0.04 0.03 0.18 -0.04 1.90 2.11 3k8aA1 ARG 59 HB3 0.05 -0.02 0.23 -0.04 1.80 2.03 3k8aA1 ARG 59 HG2 0.07 0.01 -0.15 -0.04 1.67 1.57 3k8aA1 ARG 59 HG3 0.05 0.00 0.03 -0.04 1.67 1.71 3k8aA1 ARG 59 HD2 0.04 0.01 0.04 -0.04 3.22 3.27 3k8aA1 ARG 59 HD3 0.04 0.00 0.05 -0.04 3.22 3.28 3k8aA1 GLN 60 H 0.07 0.16 0.04 -0.55 8.47 8.20 3k8aA1 GLN 60 HA 0.27 0.02 0.42 -0.75 4.36 4.31 3k8aA1 GLN 60 HB2 0.03 0.10 -0.01 -0.04 2.15 2.23 3k8aA1 GLN 60 HB3 0.07 0.03 0.02 -0.04 2.02 2.10 3k8aA1 GLN 60 HG2 0.14 0.01 0.06 -0.04 2.40 2.57 3k8aA1 GLN 60 HG3 0.07 -0.07 0.12 -0.04 2.39 2.46 3k8aA1 GLN 60 HE21 -0.01 -0.08 0.14 -0.04 6.97 6.98 3k8aA1 GLN 60 HE22 0.07 0.02 0.06 -0.04 7.69 7.79 3k8aA1 ALA 61 H 0.07 0.42 -0.65 -0.55 8.40 7.70 3k8aA1 ALA 61 HA 0.10 0.03 0.31 -0.75 4.34 4.03 3k8aA1 ALA 61 HB3 0.02 0.02 -0.43 -0.04 1.41 0.98 3k8aA1 GLU 62 H 0.10 0.51 -0.29 -0.55 8.60 8.37 3k8aA1 GLU 62 HA 0.07 0.16 0.80 -0.75 4.29 4.56 3k8aA1 GLU 62 HB2 0.04 -0.01 -0.10 -0.04 2.09 1.98 3k8aA1 GLU 62 HB3 0.06 -0.01 0.04 -0.04 1.99 2.04 3k8aA1 GLU 62 HG2 0.07 0.08 0.01 -0.04 2.34 2.45 3k8aA1 GLU 62 HG3 0.06 0.04 0.12 -0.04 2.34 2.52 3k8aA1 GLU 63 H 0.11 0.36 0.10 -0.55 8.60 8.63 3k8aA1 GLU 63 HA -0.07 0.07 0.50 -0.75 4.29 4.04 3k8aA1 GLU 63 HB2 0.19 0.03 0.08 -0.04 2.09 2.35 3k8aA1 GLU 63 HB3 -0.14 -0.01 0.08 -0.04 1.99 1.88 3k8aA1 GLU 63 HG2 -0.02 -0.01 0.03 -0.04 2.34 2.31 3k8aA1 GLU 63 HG3 0.04 0.02 0.05 -0.04 2.34 2.41 3k8aA1 TRP 64 H 0.25 0.19 -0.66 -0.55 7.97 7.21 3k8aA1 TRP 64 HA 0.04 0.19 0.83 -0.75 4.62 4.92 3k8aA1 TRP 64 HB2 0.02 0.25 -0.01 -0.04 3.23 3.44 3k8aA1 TRP 64 HB3 0.02 -0.04 -0.02 -0.04 3.23 3.15 3k8aA1 TRP 64 HD1 0.01 -0.00 -0.02 -0.04 7.22 7.17 3k8aA1 TRP 64 HE1 0.01 -0.02 -0.01 -0.04 10.20 10.15 3k8aA1 TRP 64 HE3 0.03 -0.01 -0.04 -0.04 7.59 7.53 3k8aA1 TRP 64 HZ2 0.02 -0.09 -0.19 -0.04 7.44 7.14 3k8aA1 TRP 64 HZ3 0.03 -0.02 -0.14 -0.04 7.13 6.96 3k8aA1 TRP 64 HH2 0.03 -0.07 -0.29 -0.04 7.19 6.82 3k8aA1 GLN 65 H 0.14 0.26 -0.30 -0.55 8.47 8.03 3k8aA1 GLN 65 HA 0.14 0.09 0.20 -0.75 4.36 4.04 3k8aA1 GLN 65 HB2 0.11 -0.04 0.13 -0.04 2.15 2.30 3k8aA1 GLN 65 HB3 0.10 0.25 0.21 -0.04 2.02 2.54 3k8aA1 GLN 65 HG2 0.10 0.18 0.04 -0.04 2.40 2.69 3k8aA1 GLN 65 HG3 0.24 -0.04 -0.30 -0.04 2.39 2.25 3k8aA1 GLN 65 HE21 0.05 -0.09 0.04 -0.04 6.97 6.94 3k8aA1 GLN 65 HE22 0.03 0.43 0.18 -0.04 7.69 8.29 3k8aA1 TYR 66 H 0.17 0.12 -0.66 -0.55 8.29 7.37 3k8aA1 TYR 66 HA 0.00 0.16 0.54 -0.75 4.56 4.51 3k8aA1 TYR 66 HB2 -0.04 0.02 -0.04 -0.04 3.06 2.97 3k8aA1 TYR 66 HB3 -0.06 0.01 -0.06 -0.04 2.98 2.83 3k8aA1 TYR 66 HD2 -0.02 0.00 -0.05 -0.04 7.15 7.04 3k8aA1 TYR 66 HE2 -0.01 -0.01 0.00 -0.04 6.85 6.79 3k8aA1 ARG 67 H 0.13 0.45 -0.36 -0.55 8.46 8.13 3k8aA1 ARG 67 HA 0.03 0.17 0.66 -0.75 4.34 4.44 3k8aA1 ARG 67 HB2 0.19 0.18 0.11 -0.04 1.90 2.34 3k8aA1 ARG 67 HB3 0.12 -0.07 0.14 -0.04 1.80 1.94 3k8aA1 ARG 67 HG2 -0.14 -0.03 -0.06 -0.04 1.67 1.40 3k8aA1 ARG 67 HG3 -0.05 -0.05 -0.30 -0.04 1.67 1.23 3k8aA1 ARG 67 HD2 -0.44 0.07 0.08 -0.04 3.22 2.89 3k8aA1 ARG 67 HD3 -0.85 -0.01 0.00 -0.04 3.22 2.31 3k8aA1 GLN 68 H -0.01 0.26 -0.19 -0.55 8.47 7.99 3k8aA1 GLN 68 HA 0.03 0.03 0.07 -0.75 4.36 3.73 3k8aA1 GLN 68 HB2 -0.05 0.00 0.01 -0.04 2.15 2.08 3k8aA1 GLN 68 HB3 -0.05 -0.02 0.04 -0.04 2.02 1.95 3k8aA1 GLN 68 HG2 -0.03 0.10 -0.24 -0.04 2.40 2.19 3k8aA1 GLN 68 HG3 -0.05 -0.11 -0.29 -0.04 2.39 1.90 3k8aA1 GLN 68 HE21 -0.08 -0.08 0.06 -0.04 6.97 6.82 3k8aA1 GLN 68 HE22 -0.07 0.47 0.19 -0.04 7.69 8.24 3k8aA1 GLY 69 H 0.00 0.01 -0.26 -0.55 8.43 7.65 3k8aA1 GLY 69 HA2 0.00 0.16 0.40 -0.51 4.01 4.07 3k8aA1 GLY 69 HA3 0.00 -0.07 0.32 -0.51 4.01 3.75 3k8aA1 ASP 70 H 0.08 0.41 -0.36 -0.55 8.40 7.98 3k8aA1 ASP 70 HA 0.07 0.15 0.46 -0.75 4.63 4.55 3k8aA1 ASP 70 HB2 0.21 0.16 0.02 -0.04 2.71 3.06 3k8aA1 ASP 70 HB3 0.19 -0.02 -0.03 -0.04 2.70 2.81 3k8aA1 CYS 71 H 0.11 0.15 0.19 -0.55 8.50 8.41 3k8aA1 CYS 71 HA 0.06 0.22 0.91 -0.75 4.58 5.01 3k8aA1 CYS 71 HB2 0.03 0.05 0.02 -0.04 2.97 3.03 3k8aA1 CYS 71 HB3 0.10 0.00 0.15 -0.04 2.97 3.18 3k8aA1 ALA 72 H 0.05 0.70 0.33 -0.55 8.40 8.93 3k8aA1 ALA 72 HA 0.16 -0.10 1.21 -0.75 4.34 4.87 3k8aA1 ALA 72 HB3 -0.10 0.07 -0.03 -0.04 1.41 1.32 3k8aA1 THR 73 H 0.11 0.17 0.03 -0.55 8.28 8.04 3k8aA1 THR 73 HA 0.08 0.20 1.03 -0.75 4.39 4.96 3k8aA1 THR 73 HB 0.05 -0.06 -0.05 -0.04 4.32 4.22 3k8aA1 THR 73 HG23 0.06 0.02 -0.14 -0.04 1.22 1.12 3k8aA1 VAL 74 H -0.02 0.46 0.25 -0.55 8.24 8.38 3k8aA1 VAL 74 HA -0.13 0.24 1.06 -0.75 4.13 4.55 3k8aA1 VAL 74 HB -0.08 0.05 0.01 -0.04 2.12 2.05 3k8aA1 VAL 74 HG13 -0.12 -0.01 -0.21 -0.04 0.97 0.59 3k8aA1 VAL 74 HG23 -0.17 -0.00 -0.32 -0.04 0.95 0.42 3k8aA1 GLU 75 H -0.09 0.60 0.38 -0.55 8.60 8.94 3k8aA1 GLU 75 HA -0.03 0.40 1.12 -0.75 4.29 5.01 3k8aA1 GLU 75 HB2 -0.02 -0.05 -0.09 -0.04 2.09 1.89 3k8aA1 GLU 75 HB3 -0.03 -0.08 0.14 -0.04 1.99 1.98 3k8aA1 GLU 75 HG2 0.00 0.02 -0.02 -0.04 2.34 2.29 3k8aA1 GLU 75 HG3 -0.00 0.06 0.07 -0.04 2.34 2.42 3k8aA1 GLY 76 H -0.03 0.64 0.34 -0.55 8.43 8.84 3k8aA1 GLY 76 HA2 -0.04 0.02 0.45 -0.51 4.01 3.92 3k8aA1 GLY 76 HA3 -0.16 0.12 0.55 -0.51 4.01 4.01 3k8aA1 PHE 77 H -0.49 0.45 0.30 -0.55 8.34 8.04 3k8aA1 PHE 77 HA -0.01 0.07 0.71 -0.75 4.62 4.64 3k8aA1 PHE 77 HB2 -0.00 -0.02 0.19 -0.04 3.15 3.28 3k8aA1 PHE 77 HB3 -0.00 0.21 0.12 -0.04 3.06 3.35 3k8aA1 PHE 77 HD2 -0.01 0.05 -0.24 -0.04 7.28 7.05 3k8aA1 PHE 77 HE2 -0.01 -0.03 -0.06 -0.04 7.38 7.25 3k8aA1 PHE 77 HZ -0.00 -0.02 -0.04 -0.04 7.32 7.21 3k8aA1 LEU 78 H 0.18 0.14 0.12 -0.55 8.37 8.27 3k8aA1 LEU 78 HA 0.03 0.27 0.78 -0.75 4.35 4.69 3k8aA1 LEU 78 HB2 0.06 -0.03 0.08 -0.04 1.64 1.71 3k8aA1 LEU 78 HB3 0.04 0.02 -0.08 -0.04 1.64 1.57 3k8aA1 LEU 78 HG 0.01 -0.09 -0.18 -0.04 1.64 1.34 3k8aA1 LEU 78 HD13 0.00 0.01 -0.09 -0.04 0.93 0.81 3k8aA1 LEU 78 HD23 -0.01 0.05 -0.17 -0.04 0.89 0.71 3k8aA1 ALA 79 H 0.04 0.51 0.40 -0.55 8.40 8.81 3k8aA1 ALA 79 HA 0.07 0.10 0.66 -0.75 4.34 4.42 3k8aA1 ALA 79 HB3 0.16 0.03 -0.17 -0.04 1.41 1.39 3k8aA1 GLN 80 H 0.03 0.15 0.05 -0.55 8.47 8.15 3k8aA1 GLN 80 HA 0.01 0.31 0.95 -0.75 4.36 4.87 3k8aA1 GLN 80 HB2 0.00 -0.08 0.03 -0.04 2.15 2.07 3k8aA1 GLN 80 HB3 -0.00 0.06 -0.12 -0.04 2.02 1.92 3k8aA1 GLN 80 HG2 0.00 0.05 -0.37 -0.04 2.40 2.05 3k8aA1 GLN 80 HG3 0.00 -0.03 -0.10 -0.04 2.39 2.23 3k8aA1 GLN 80 HE21 -0.01 -0.02 -0.00 -0.04 6.97 6.90 3k8aA1 GLN 80 HE22 -0.01 0.01 -0.01 -0.04 7.69 7.64 3k8aA1 LYS 81 H -0.00 0.26 0.06 -0.55 8.42 8.19 3k8aA1 LYS 81 HA -0.01 -0.08 0.41 -0.75 4.32 3.89 3k8aA1 LYS 81 HB2 -0.02 -0.04 0.01 -0.04 1.87 1.77 3k8aA1 LYS 81 HB3 -0.02 0.10 0.08 -0.04 1.79 1.91 3k8aA1 LYS 81 HG2 -0.03 0.01 -0.04 -0.04 1.46 1.36 3k8aA1 LYS 81 HG3 -0.02 0.05 -0.23 -0.04 1.46 1.22 3k8aA1 LYS 81 HD2 -0.03 -0.04 -0.13 -0.04 1.69 1.45 3k8aA1 LYS 81 HD3 -0.05 -0.02 -0.07 -0.04 1.68 1.50 3k8aA1 LYS 81 HE2 -0.07 -0.00 -0.06 -0.04 2.99 2.82 3k8aA1 LYS 81 HE3 -0.04 0.03 -0.10 -0.04 2.99 2.84 3k8aA1 SER 82 H -0.00 0.02 0.16 -0.55 8.46 8.09 3k8aA1 SER 82 HA -0.00 -0.12 0.41 -0.75 4.49 4.02 3k8aA1 SER 82 HB2 -0.01 0.27 -0.19 -0.04 3.95 3.98 3k8aA1 SER 82 HB3 -0.01 0.12 -0.06 -0.04 3.93 3.94 3k8aA1 ARG 83 H -0.00 0.04 0.10 -0.55 8.46 8.05 3k8aA1 ARG 83 HA -0.00 -0.04 0.45 -0.75 4.34 3.99 3k8aA1 ARG 83 HB2 -0.00 -0.00 0.14 -0.04 1.90 1.99 3k8aA1 ARG 83 HB3 -0.00 0.01 0.10 -0.04 1.80 1.87 3k8aA1 ARG 83 HG2 -0.01 0.01 -0.00 -0.04 1.67 1.63 3k8aA1 ARG 83 HG3 -0.01 0.05 -0.19 -0.04 1.67 1.48 3k8aA1 ARG 83 HD2 -0.01 -0.20 0.15 -0.04 3.22 3.13 3k8aA1 ARG 83 HD3 -0.01 0.01 0.06 -0.04 3.22 3.25 3k8aA1 ARG 84 H -0.01 0.01 0.20 -0.55 8.46 8.11 3k8aA1 ARG 84 HA -0.01 -0.05 0.34 -0.75 4.34 3.86 3k8aA1 ARG 84 HB2 -0.01 -0.10 -0.16 -0.04 1.90 1.59 3k8aA1 ARG 84 HB3 -0.01 0.31 0.24 -0.04 1.80 2.30 3k8aA1 ARG 84 HG2 -0.01 -0.02 0.05 -0.04 1.67 1.65 3k8aA1 ARG 84 HG3 -0.01 0.04 0.18 -0.04 1.67 1.84 3k8aA1 ARG 84 HD2 -0.01 -0.05 0.05 -0.04 3.22 3.17 3k8aA1 ARG 84 HD3 -0.01 -0.02 0.02 -0.04 3.22 3.17 3k8aA1 SER 85 H -0.01 -0.15 0.10 -0.55 8.46 7.86 3k8aA1 SER 85 HA -0.01 0.22 0.80 -0.75 4.49 4.76 3k8aA1 SER 85 HB2 -0.01 0.19 -0.02 -0.04 3.95 4.07 3k8aA1 SER 85 HB3 -0.01 -0.16 -0.09 -0.04 3.93 3.63 3k8aA1 LEU 86 H -0.01 -0.07 0.08 -0.55 8.37 7.83 3k8aA1 LEU 86 HA -0.01 -0.04 0.29 -0.75 4.35 3.84 3k8aA1 LEU 86 HB2 -0.01 0.19 -0.09 -0.04 1.64 1.70 3k8aA1 LEU 86 HB3 -0.01 -0.02 0.15 -0.04 1.64 1.72 3k8aA1 LEU 86 HG -0.01 0.03 -0.40 -0.04 1.64 1.22 3k8aA1 LEU 86 HD13 -0.01 0.01 -0.06 -0.04 0.93 0.83 3k8aA1 LEU 86 HD23 -0.01 -0.03 -0.01 -0.04 0.89 0.80 3k8aA1 MET 87 H -0.01 0.04 -0.75 -0.55 8.47 7.20 3k8aA1 MET 87 HA -0.01 0.21 0.97 -0.75 4.52 4.94 3k8aA1 MET 87 HB2 -0.01 0.04 -0.05 -0.04 2.15 2.09 3k8aA1 MET 87 HB3 -0.01 0.01 0.06 -0.04 2.03 2.05 3k8aA1 MET 87 HG2 -0.01 -0.06 0.00 -0.04 2.63 2.52 3k8aA1 MET 87 HG3 -0.01 0.06 -0.24 -0.04 2.56 2.33 3k8aA1 MET 87 HE3 -0.00 0.01 0.12 -0.04 2.10 2.19 3k8aA1 PRO 88 HA 0.00 0.16 0.59 -0.51 4.44 4.68 3k8aA1 PRO 88 HB2 -0.01 0.02 -0.09 -0.04 2.28 2.17 3k8aA1 PRO 88 HB3 0.00 -0.03 -0.04 -0.04 2.02 1.90 3k8aA1 PRO 88 HG2 -0.01 0.04 0.03 -0.04 2.03 2.05 3k8aA1 PRO 88 HG3 -0.01 0.02 -0.02 -0.04 2.03 1.98 3k8aA1 PRO 88 HD2 -0.01 0.12 0.23 -0.04 3.68 3.98 3k8aA1 PRO 88 HD3 -0.01 0.21 0.25 -0.04 3.65 4.06 3k8aA1 MET 89 H -0.00 0.62 0.49 -0.55 8.47 9.02 3k8aA1 MET 89 HA -0.02 0.27 0.83 -0.75 4.52 4.85 3k8aA1 MET 89 HB2 -0.02 0.06 -0.09 -0.04 2.15 2.06 3k8aA1 MET 89 HB3 -0.01 -0.09 -0.03 -0.04 2.03 1.85 3k8aA1 MET 89 HG2 -0.06 -0.02 -0.64 -0.04 2.63 1.87 3k8aA1 MET 89 HG3 -0.04 0.02 -0.28 -0.04 2.56 2.22 3k8aA1 MET 89 HE3 -0.01 -0.03 -0.28 -0.04 2.10 1.74 3k8aA1 LEU 90 H -0.05 0.63 0.30 -0.55 8.37 8.70 3k8aA1 LEU 90 HA -0.09 0.21 0.99 -0.75 4.35 4.70 3k8aA1 LEU 90 HB2 -0.06 0.00 -0.09 -0.04 1.64 1.45 3k8aA1 LEU 90 HB3 -0.07 0.04 0.09 -0.04 1.64 1.66 3k8aA1 LEU 90 HG -0.12 -0.06 -0.39 -0.04 1.64 1.03 3k8aA1 LEU 90 HD13 -0.11 0.02 -0.26 -0.04 0.93 0.54 3k8aA1 LEU 90 HD23 -0.08 0.00 -0.24 -0.04 0.89 0.53 3k8aA1 ARG 91 H -0.31 0.69 0.26 -0.55 8.46 8.55 3k8aA1 ARG 91 HA -0.22 0.15 0.94 -0.75 4.34 4.45 3k8aA1 ARG 91 HB2 -1.37 -0.04 0.24 -0.04 1.90 0.70 3k8aA1 ARG 91 HB3 -0.48 0.02 0.02 -0.04 1.80 1.32 3k8aA1 ARG 91 HG2 -0.17 -0.06 -0.29 -0.04 1.67 1.10 3k8aA1 ARG 91 HG3 -0.17 0.01 -0.10 -0.04 1.67 1.37 3k8aA1 ARG 91 HD2 -0.10 0.01 -0.08 -0.04 3.22 3.02 3k8aA1 ARG 91 HD3 -0.08 -0.00 -0.15 -0.04 3.22 2.95 3k8aA1 ILE 92 H -0.18 0.43 0.19 -0.55 8.25 8.14 3k8aA1 ILE 92 HA -0.17 0.03 0.39 -0.75 4.18 3.68 3k8aA1 ILE 92 HB -0.14 0.04 0.07 -0.04 1.89 1.82 3k8aA1 ILE 92 HG12 -0.14 -0.03 -0.16 -0.04 1.49 1.12 3k8aA1 ILE 92 HG13 -0.14 -0.02 -0.13 -0.04 1.21 0.88 3k8aA1 ILE 92 HG23 -0.18 -0.01 -0.22 -0.04 0.93 0.48 3k8aA1 ILE 92 HD13 -0.13 0.01 -0.21 -0.04 0.88 0.50 3k8aA1 GLN 93 H -0.11 0.58 0.60 -0.55 8.47 8.99 3k8aA1 GLN 93 HA -0.05 0.10 0.85 -0.75 4.36 4.51 3k8aA1 GLN 93 HB2 -0.02 0.04 0.12 -0.04 2.15 2.25 3k8aA1 GLN 93 HB3 0.01 -0.04 0.07 -0.04 2.02 2.02 3k8aA1 GLN 93 HG2 0.00 -0.03 0.10 -0.04 2.40 2.44 3k8aA1 GLN 93 HG3 0.10 -0.02 0.03 -0.04 2.39 2.45 3k8aA1 GLN 93 HE21 0.05 -0.02 -0.05 -0.04 6.97 6.91 3k8aA1 GLN 93 HE22 0.14 -0.03 0.00 -0.04 7.69 7.76 3k8aA1 ASN 94 H -0.09 0.41 0.37 -0.55 8.53 8.68 3k8aA1 ASN 94 HA -0.06 0.16 0.71 -0.75 4.76 4.81 3k8aA1 ASN 94 HB2 -0.02 0.07 -0.19 -0.04 2.88 2.70 3k8aA1 ASN 94 HB3 -0.03 -0.05 0.02 -0.04 2.79 2.68 3k8aA1 ASN 94 HD21 0.02 0.00 -0.00 -0.04 7.03 7.01 3k8aA1 ASN 94 HD22 0.00 0.09 0.12 -0.04 7.74 7.91 3k8aA1 ILE 95 H -0.12 0.20 0.06 -0.55 8.25 7.84 3k8aA1 ILE 95 HA -0.25 0.25 0.99 -0.75 4.18 4.41 3k8aA1 ILE 95 HB -0.43 0.00 -0.19 -0.04 1.89 1.23 3k8aA1 ILE 95 HG12 -2.01 -0.01 -0.29 -0.04 1.49 -0.85 3k8aA1 ILE 95 HG13 -0.71 0.13 -0.06 -0.04 1.21 0.53 3k8aA1 ILE 95 HG23 -0.66 -0.02 -0.07 -0.04 0.93 0.15 3k8aA1 ILE 95 HD13 -0.98 -0.01 -0.14 -0.04 0.88 -0.29 3k8aA1 LYS 96 H -0.09 0.39 0.22 -0.55 8.42 8.38 3k8aA1 LYS 96 HA 0.21 0.13 0.72 -0.75 4.32 4.63 3k8aA1 LYS 96 HB2 0.05 -0.09 -0.08 -0.04 1.87 1.71 3k8aA1 LYS 96 HB3 0.09 0.06 0.09 -0.04 1.79 1.99 3k8aA1 LYS 96 HG2 0.01 -0.09 -0.16 -0.04 1.46 1.18 3k8aA1 LYS 96 HG3 0.02 -0.01 -0.07 -0.04 1.46 1.36 3k8aA1 LYS 96 HD2 0.04 0.02 -0.02 -0.04 1.69 1.69 3k8aA1 LYS 96 HD3 0.09 0.04 0.01 -0.04 1.68 1.77 3k8aA1 LYS 96 HE2 0.05 0.03 -0.04 -0.04 2.99 2.99 3k8aA1 LYS 96 HE3 0.04 -0.05 -0.12 -0.04 2.99 2.81 3k8aA1 GLU 97 H 0.30 0.14 0.15 -0.55 8.60 8.64 3k8aA1 GLU 97 HA 0.40 0.19 0.90 -0.75 4.29 5.02 3k8aA1 GLU 97 HB2 0.16 -0.06 0.16 -0.04 2.09 2.31 3k8aA1 GLU 97 HB3 0.17 0.12 -0.02 -0.04 1.99 2.22 3k8aA1 GLU 97 HG2 0.19 0.04 0.05 -0.04 2.34 2.59 3k8aA1 GLU 97 HG3 0.39 -0.01 0.00 -0.04 2.34 2.68 3k8aA1 TYR 98 H 0.26 0.42 0.26 -0.55 8.29 8.68 3k8aA1 TYR 98 HA 0.05 -0.11 0.31 -0.75 4.56 4.06 3k8aA1 TYR 98 HB2 0.05 -0.03 -0.32 -0.04 3.06 2.71 3k8aA1 TYR 98 HB3 0.06 0.10 -0.08 -0.04 2.98 3.02 3k8aA1 TYR 98 HD2 0.04 0.03 -0.17 -0.04 7.15 7.01 3k8aA1 TYR 98 HE2 0.03 0.04 -0.11 -0.04 6.85 6.78 3k8aA1 LYS 99 H -0.34 -0.01 0.23 -0.55 8.42 7.75 3k8aA1 LYS 99 HA -0.19 0.20 0.50 -0.75 4.32 4.07 3k8aA1 LYS 99 HB2 -0.05 0.08 -0.05 -0.04 1.87 1.81 3k8aA1 LYS 99 HB3 -0.11 -0.00 0.03 -0.04 1.79 1.66 3k8aA1 LYS 99 HG2 -0.06 -0.00 0.11 -0.04 1.46 1.46 3k8aA1 LYS 99 HG3 -0.04 0.02 0.16 -0.04 1.46 1.56 3k8aA1 LYS 99 HD2 -0.02 -0.02 0.02 -0.04 1.69 1.62 3k8aA1 LYS 99 HD3 -0.01 -0.02 0.03 -0.04 1.68 1.64 3k8aA1 LYS 99 HE2 0.02 0.06 -0.01 -0.04 2.99 3.02 3k8aA1 LYS 99 HE3 0.01 0.03 -0.06 -0.04 2.99 2.92 3k8aA1 GLY 100 H -0.99 -0.09 0.06 -0.55 8.43 6.85 3k8aA1 GLY 100 HA2 -0.24 0.05 0.13 -0.51 4.01 3.44 3k8aA1 GLY 100 HA3 -0.49 0.05 0.15 -0.51 4.01 3.21