============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. TRP 6 1.040 9.650 18.574 18.388 -99.200 -91.000 TRP6 6 1.020 11.965 18.280 18.118 -99.200 -91.000 TRP 42 1.040 -15.466 14.804 -11.290 -99.200 -91.000 TRP6 42 1.020 -14.238 13.441 -12.769 -99.200 -91.000 PHE 53 1.000 4.198 12.942 -13.307 -99.200 -91.000 TYR 59 0.840 -14.450 16.936 -7.236 -99.200 -91.000 HIS 69 0.900 -7.488 29.113 10.957 -99.200 -91.000 PHE 99 1.000 14.125 28.439 8.698 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3k4vC1 PRO 1 HA 0.03 -0.12 0.24 -0.51 4.44 4.08 3k4vC1 PRO 1 HB2 0.03 -0.00 0.07 -0.04 2.28 2.34 3k4vC1 PRO 1 HB3 0.05 -0.02 0.00 -0.04 2.02 2.02 3k4vC1 PRO 1 HG2 0.10 0.04 0.04 -0.04 2.03 2.17 3k4vC1 PRO 1 HG3 0.07 -0.01 0.04 -0.04 2.03 2.08 3k4vC1 PRO 1 HD2 0.04 0.02 0.03 -0.04 3.68 3.73 3k4vC1 PRO 1 HD3 0.04 -0.03 0.04 -0.04 3.65 3.66 3k4vC1 GLN 2 H 0.02 0.13 0.12 -0.55 8.47 8.20 3k4vC1 GLN 2 HA 0.01 0.22 0.93 -0.75 4.36 4.76 3k4vC1 GLN 2 HB2 0.02 -0.04 0.11 -0.04 2.15 2.21 3k4vC1 GLN 2 HB3 0.02 -0.01 -0.05 -0.04 2.02 1.94 3k4vC1 GLN 2 HG2 0.01 0.11 -0.13 -0.04 2.40 2.35 3k4vC1 GLN 2 HG3 0.02 -0.01 -0.09 -0.04 2.39 2.26 3k4vC1 GLN 2 HE21 0.02 -0.02 -0.03 -0.04 6.97 6.90 3k4vC1 GLN 2 HE22 0.02 0.01 -0.04 -0.04 7.69 7.64 3k4vC1 ILE 3 H 0.00 0.25 0.15 -0.55 8.25 8.10 3k4vC1 ILE 3 HA 0.02 0.12 1.02 -0.75 4.18 4.59 3k4vC1 ILE 3 HB -0.01 -0.02 0.12 -0.04 1.89 1.94 3k4vC1 ILE 3 HG12 0.02 0.02 -0.07 -0.04 1.49 1.42 3k4vC1 ILE 3 HG13 0.01 -0.05 -0.65 -0.04 1.21 0.48 3k4vC1 ILE 3 HG23 0.00 0.03 -0.04 -0.04 0.93 0.88 3k4vC1 ILE 3 HD13 0.00 0.00 -0.09 -0.04 0.88 0.75 3k4vC1 THR 4 H 0.03 0.12 0.13 -0.55 8.28 8.02 3k4vC1 THR 4 HA -0.09 0.17 0.65 -0.75 4.39 4.36 3k4vC1 THR 4 HB -0.16 -0.08 0.17 -0.04 4.32 4.20 3k4vC1 THR 4 HG23 0.09 0.03 -0.01 -0.04 1.22 1.29 3k4vC1 LEU 5 H -0.41 0.13 0.14 -0.55 8.37 7.68 3k4vC1 LEU 5 HA -0.09 0.35 0.83 -0.75 4.35 4.68 3k4vC1 LEU 5 HB2 -0.30 -0.02 0.10 -0.04 1.64 1.38 3k4vC1 LEU 5 HB3 -0.15 0.01 0.16 -0.04 1.64 1.61 3k4vC1 LEU 5 HG -0.13 0.00 -0.18 -0.04 1.64 1.29 3k4vC1 LEU 5 HD13 -0.13 -0.01 0.03 -0.04 0.93 0.77 3k4vC1 LEU 5 HD23 -0.06 0.03 -0.05 -0.04 0.89 0.77 3k4vC1 TRP 6 H -0.07 0.04 -0.15 -0.55 7.97 7.24 3k4vC1 TRP 6 HA -0.01 0.09 0.49 -0.75 4.62 4.43 3k4vC1 TRP 6 HB2 -0.01 -0.01 0.01 -0.04 3.23 3.18 3k4vC1 TRP 6 HB3 -0.01 0.03 0.03 -0.04 3.23 3.24 3k4vC1 TRP 6 HD1 -0.00 0.00 0.02 -0.04 7.22 7.20 3k4vC1 TRP 6 HE1 -0.00 0.02 0.02 -0.04 10.20 10.19 3k4vC1 TRP 6 HE3 -0.01 0.04 0.05 -0.04 7.59 7.62 3k4vC1 TRP 6 HZ2 -0.01 0.01 0.01 -0.04 7.44 7.41 3k4vC1 TRP 6 HZ3 -0.01 0.01 0.01 -0.04 7.13 7.09 3k4vC1 TRP 6 HH2 -0.01 0.01 0.00 -0.04 7.19 7.15 3k4vC1 LYS 7 H 0.14 0.09 -0.23 -0.55 8.42 7.87 3k4vC1 LYS 7 HA 0.08 0.15 0.71 -0.75 4.32 4.51 3k4vC1 LYS 7 HB2 0.09 -0.01 -0.01 -0.04 1.87 1.90 3k4vC1 LYS 7 HB3 0.05 0.03 0.08 -0.04 1.79 1.91 3k4vC1 LYS 7 HG2 0.08 0.07 -0.03 -0.04 1.46 1.54 3k4vC1 LYS 7 HG3 0.12 -0.07 -0.17 -0.04 1.46 1.29 3k4vC1 LYS 7 HD2 0.04 -0.01 -0.02 -0.04 1.69 1.66 3k4vC1 LYS 7 HD3 0.05 0.00 -0.01 -0.04 1.68 1.68 3k4vC1 LYS 7 HE2 0.03 0.04 0.03 -0.04 2.99 3.05 3k4vC1 LYS 7 HE3 0.03 -0.00 0.04 -0.04 2.99 3.02 3k4vC1 ARG 8 H 0.03 0.07 0.08 -0.55 8.46 8.08 3k4vC1 ARG 8 HA -0.00 0.12 0.46 -0.75 4.34 4.16 3k4vC1 ARG 8 HB2 0.01 -0.04 0.09 -0.04 1.90 1.92 3k4vC1 ARG 8 HB3 0.00 0.01 -0.06 -0.04 1.80 1.71 3k4vC1 ARG 8 HG2 -0.00 0.04 0.02 -0.04 1.67 1.68 3k4vC1 ARG 8 HG3 0.01 -0.02 0.07 -0.04 1.67 1.69 3k4vC1 ARG 8 HD2 0.00 -0.01 0.00 -0.04 3.22 3.18 3k4vC1 ARG 8 HD3 -0.00 -0.01 -0.03 -0.04 3.22 3.14 3k4vC1 PRO 9 HA 0.01 0.17 0.64 -0.51 4.44 4.75 3k4vC1 PRO 9 HB2 -0.01 -0.08 0.23 -0.04 2.28 2.38 3k4vC1 PRO 9 HB3 -0.02 0.13 0.12 -0.04 2.02 2.22 3k4vC1 PRO 9 HG2 -0.02 -0.01 0.24 -0.04 2.03 2.20 3k4vC1 PRO 9 HG3 -0.03 0.05 0.16 -0.04 2.03 2.17 3k4vC1 PRO 9 HD2 -0.01 0.00 0.18 -0.04 3.68 3.80 3k4vC1 PRO 9 HD3 -0.02 0.22 0.23 -0.04 3.65 4.04 3k4vC1 LEU 10 H 0.01 0.45 0.08 -0.55 8.37 8.36 3k4vC1 LEU 10 HA 0.00 0.24 0.72 -0.75 4.35 4.56 3k4vC1 LEU 10 HB2 0.01 0.03 0.09 -0.04 1.64 1.72 3k4vC1 LEU 10 HB3 0.00 -0.02 -0.08 -0.04 1.64 1.50 3k4vC1 LEU 10 HG 0.00 -0.03 -0.24 -0.04 1.64 1.33 3k4vC1 LEU 10 HD13 0.00 -0.00 -0.05 -0.04 0.93 0.84 3k4vC1 LEU 10 HD23 -0.00 -0.01 -0.29 -0.04 0.89 0.55 3k4vC1 VAL 11 H 0.00 0.65 0.41 -0.55 8.24 8.75 3k4vC1 VAL 11 HA 0.01 0.19 0.88 -0.75 4.13 4.46 3k4vC1 VAL 11 HB 0.02 -0.03 0.13 -0.04 2.12 2.19 3k4vC1 VAL 11 HG13 0.01 0.02 -0.22 -0.04 0.97 0.74 3k4vC1 VAL 11 HG23 0.01 0.01 -0.18 -0.04 0.95 0.75 3k4vC1 THR 12 H 0.01 0.14 0.20 -0.55 8.28 8.08 3k4vC1 THR 12 HA 0.00 0.31 1.02 -0.75 4.39 4.96 3k4vC1 THR 12 HB 0.01 -0.06 0.13 -0.04 4.32 4.35 3k4vC1 THR 12 HG23 0.00 0.02 -0.03 -0.04 1.22 1.16 3k4vC1 ILE 13 H -0.00 0.72 0.41 -0.55 8.25 8.83 3k4vC1 ILE 13 HA 0.01 0.22 0.98 -0.75 4.18 4.63 3k4vC1 ILE 13 HB -0.00 0.12 0.05 -0.04 1.89 2.01 3k4vC1 ILE 13 HG12 -0.01 -0.01 -0.26 -0.04 1.49 1.18 3k4vC1 ILE 13 HG13 -0.01 -0.04 -0.28 -0.04 1.21 0.84 3k4vC1 ILE 13 HG23 0.00 -0.02 -0.23 -0.04 0.93 0.63 3k4vC1 ILE 13 HD13 -0.01 -0.01 -0.24 -0.04 0.88 0.58 3k4vC1 LYS 14 H 0.00 0.60 0.31 -0.55 8.42 8.78 3k4vC1 LYS 14 HA -0.01 0.37 0.91 -0.75 4.32 4.84 3k4vC1 LYS 14 HB2 -0.00 -0.01 -0.14 -0.04 1.87 1.68 3k4vC1 LYS 14 HB3 -0.00 -0.08 0.12 -0.04 1.79 1.78 3k4vC1 LYS 14 HG2 -0.01 -0.08 -0.27 -0.04 1.46 1.05 3k4vC1 LYS 14 HG3 -0.01 0.03 -0.29 -0.04 1.46 1.15 3k4vC1 LYS 14 HD2 -0.00 -0.02 -0.12 -0.04 1.69 1.51 3k4vC1 LYS 14 HD3 -0.01 0.02 -0.15 -0.04 1.68 1.51 3k4vC1 LYS 14 HE2 -0.00 0.02 -0.12 -0.04 2.99 2.85 3k4vC1 LYS 14 HE3 -0.00 -0.03 -0.12 -0.04 2.99 2.80 3k4vC1 ILE 15 H -0.02 0.74 0.23 -0.55 8.25 8.65 3k4vC1 ILE 15 HA -0.03 0.22 0.86 -0.75 4.18 4.48 3k4vC1 ILE 15 HB -0.03 0.01 -0.15 -0.04 1.89 1.68 3k4vC1 ILE 15 HG12 -0.08 0.03 -0.21 -0.04 1.49 1.18 3k4vC1 ILE 15 HG13 -0.06 0.06 0.03 -0.04 1.21 1.20 3k4vC1 ILE 15 HG23 -0.04 0.01 -0.13 -0.04 0.93 0.72 3k4vC1 ILE 15 HD13 -0.08 -0.00 -0.15 -0.04 0.88 0.61 3k4vC1 GLY 16 H -0.04 0.27 0.17 -0.55 8.43 8.29 3k4vC1 GLY 16 HA2 -0.03 0.06 0.38 -0.51 4.01 3.90 3k4vC1 GLY 16 HA3 -0.05 0.11 0.40 -0.51 4.01 3.96 3k4vC1 GLY 17 H -0.02 0.02 -0.41 -0.55 8.43 7.47 3k4vC1 GLY 17 HA2 -0.01 -0.03 0.20 -0.51 4.01 3.66 3k4vC1 GLY 17 HA3 -0.01 0.13 0.50 -0.51 4.01 4.12 3k4vC1 GLN 18 H -0.02 0.46 -0.27 -0.55 8.47 8.09 3k4vC1 GLN 18 HA -0.01 0.13 0.89 -0.75 4.36 4.62 3k4vC1 GLN 18 HB2 -0.02 0.07 -0.14 -0.04 2.15 2.02 3k4vC1 GLN 18 HB3 -0.02 0.04 0.02 -0.04 2.02 2.02 3k4vC1 GLN 18 HG2 -0.02 0.11 -0.09 -0.04 2.40 2.36 3k4vC1 GLN 18 HG3 -0.01 -0.02 0.05 -0.04 2.39 2.37 3k4vC1 GLN 18 HE21 -0.02 -0.03 0.01 -0.04 6.97 6.89 3k4vC1 GLN 18 HE22 -0.01 -0.01 0.02 -0.04 7.69 7.65 3k4vC1 LEU 19 H -0.01 0.14 0.18 -0.55 8.37 8.13 3k4vC1 LEU 19 HA -0.01 0.00 0.96 -0.75 4.35 4.55 3k4vC1 LEU 19 HB2 -0.01 0.00 0.13 -0.04 1.64 1.72 3k4vC1 LEU 19 HB3 -0.00 0.00 0.07 -0.04 1.64 1.66 3k4vC1 LEU 19 HG -0.01 0.00 0.01 -0.04 1.64 1.61 3k4vC1 LEU 19 HD13 -0.00 -0.00 -0.02 -0.04 0.93 0.87 3k4vC1 LEU 19 HD23 -0.00 -0.00 -0.14 -0.04 0.89 0.70 3k4vC1 LYS 20 H -0.01 0.59 0.42 -0.55 8.42 8.86 3k4vC1 LYS 20 HA -0.01 0.15 0.75 -0.75 4.32 4.45 3k4vC1 LYS 20 HB2 -0.01 -0.05 -0.10 -0.04 1.87 1.67 3k4vC1 LYS 20 HB3 -0.01 0.06 0.05 -0.04 1.79 1.84 3k4vC1 LYS 20 HG2 -0.02 0.06 -0.03 -0.04 1.46 1.43 3k4vC1 LYS 20 HG3 -0.02 -0.01 -0.56 -0.04 1.46 0.83 3k4vC1 LYS 20 HD2 -0.03 -0.03 -0.14 -0.04 1.69 1.45 3k4vC1 LYS 20 HD3 -0.02 -0.04 -0.06 -0.04 1.68 1.52 3k4vC1 LYS 20 HE2 -0.03 0.01 -0.12 -0.04 2.99 2.81 3k4vC1 LYS 20 HE3 -0.04 0.05 -0.12 -0.04 2.99 2.84 3k4vC1 GLU 21 H -0.01 0.18 0.20 -0.55 8.60 8.43 3k4vC1 GLU 21 HA -0.00 0.31 1.10 -0.75 4.29 4.95 3k4vC1 GLU 21 HB2 -0.00 0.02 -0.04 -0.04 2.09 2.03 3k4vC1 GLU 21 HB3 -0.00 0.01 0.00 -0.04 1.99 1.96 3k4vC1 GLU 21 HG2 -0.00 -0.00 0.07 -0.04 2.34 2.36 3k4vC1 GLU 21 HG3 -0.01 -0.05 0.22 -0.04 2.34 2.47 3k4vC1 ALA 22 H -0.00 0.65 0.35 -0.55 8.40 8.86 3k4vC1 ALA 22 HA -0.01 0.23 0.85 -0.75 4.34 4.66 3k4vC1 ALA 22 HB3 -0.01 -0.02 -0.29 -0.04 1.41 1.06 3k4vC1 LEU 23 H -0.01 0.69 0.29 -0.55 8.37 8.79 3k4vC1 LEU 23 HA -0.01 0.24 0.55 -0.75 4.35 4.38 3k4vC1 LEU 23 HB2 -0.01 0.00 0.01 -0.04 1.64 1.61 3k4vC1 LEU 23 HB3 -0.01 -0.03 0.20 -0.04 1.64 1.76 3k4vC1 LEU 23 HG -0.01 0.02 -0.32 -0.04 1.64 1.28 3k4vC1 LEU 23 HD13 -0.01 0.03 -0.13 -0.04 0.93 0.78 3k4vC1 LEU 23 HD23 -0.01 -0.01 -0.09 -0.04 0.89 0.73 3k4vC1 LEU 24 H -0.01 0.69 0.31 -0.55 8.37 8.82 3k4vC1 LEU 24 HA -0.01 0.07 0.78 -0.75 4.35 4.43 3k4vC1 LEU 24 HB2 -0.02 0.00 0.18 -0.04 1.64 1.77 3k4vC1 LEU 24 HB3 -0.02 -0.02 0.00 -0.04 1.64 1.56 3k4vC1 LEU 24 HG -0.02 0.00 -0.05 -0.04 1.64 1.53 3k4vC1 LEU 24 HD13 -0.01 -0.04 -0.23 -0.04 0.93 0.61 3k4vC1 LEU 24 HD23 -0.00 0.02 0.03 -0.04 0.89 0.89 3k4vC1 ASP 25 H -0.01 0.70 0.27 -0.55 8.40 8.80 3k4vC1 ASP 25 HA -0.02 0.15 0.95 -0.75 4.63 4.96 3k4vC1 ASP 25 HB2 -0.02 0.06 -0.20 -0.04 2.71 2.51 3k4vC1 ASP 25 HB3 -0.01 0.07 0.09 -0.04 2.70 2.80 3k4vC1 THR 26 H -0.02 0.25 0.12 -0.55 8.28 8.08 3k4vC1 THR 26 HA -0.01 0.10 0.30 -0.75 4.39 4.03 3k4vC1 THR 26 HB -0.00 0.03 0.05 -0.04 4.32 4.36 3k4vC1 THR 26 HG23 -0.01 0.02 -0.07 -0.04 1.22 1.12 3k4vC1 GLY 27 H -0.02 0.01 -0.36 -0.55 8.43 7.52 3k4vC1 GLY 27 HA2 -0.01 0.18 0.55 -0.51 4.01 4.22 3k4vC1 GLY 27 HA3 -0.02 -0.00 0.25 -0.51 4.01 3.73 3k4vC1 ALA 28 H -0.01 0.36 -0.32 -0.55 8.40 7.88 3k4vC1 ALA 28 HA -0.02 0.11 0.73 -0.75 4.34 4.42 3k4vC1 ALA 28 HB3 -0.01 0.05 0.05 -0.04 1.41 1.45 3k4vC1 ASP 29 H -0.01 0.21 0.20 -0.55 8.40 8.25 3k4vC1 ASP 29 HA -0.00 0.12 0.52 -0.75 4.63 4.52 3k4vC1 ASP 29 HB2 0.00 -0.02 0.11 -0.04 2.71 2.77 3k4vC1 ASP 29 HB3 0.01 0.01 0.05 -0.04 2.70 2.73 3k4vC1 ASP 30 H -0.00 0.10 -0.09 -0.55 8.40 7.87 3k4vC1 ASP 30 HA 0.01 0.17 0.73 -0.75 4.63 4.78 3k4vC1 ASP 30 HB2 0.01 0.01 -0.14 -0.04 2.71 2.55 3k4vC1 ASP 30 HB3 0.02 0.07 -0.02 -0.04 2.70 2.73 3k4vC1 THR 31 H 0.01 0.26 0.15 -0.55 8.28 8.16 3k4vC1 THR 31 HA -0.00 0.21 0.84 -0.75 4.39 4.69 3k4vC1 THR 31 HB 0.01 0.17 0.25 -0.04 4.32 4.71 3k4vC1 THR 31 HG23 -0.00 0.05 -0.07 -0.04 1.22 1.16 3k4vC1 VAL 32 H -0.01 0.47 0.29 -0.55 8.24 8.44 3k4vC1 VAL 32 HA 0.00 0.33 1.03 -0.75 4.13 4.73 3k4vC1 VAL 32 HB -0.01 -0.03 0.07 -0.04 2.12 2.11 3k4vC1 VAL 32 HG13 -0.01 0.01 -0.26 -0.04 0.97 0.67 3k4vC1 VAL 32 HG23 -0.00 -0.00 -0.34 -0.04 0.95 0.56 3k4vC1 ILE 33 H -0.02 0.84 0.41 -0.55 8.25 8.93 3k4vC1 ILE 33 HA -0.02 0.04 0.96 -0.75 4.18 4.40 3k4vC1 ILE 33 HB -0.05 0.03 0.03 -0.04 1.89 1.86 3k4vC1 ILE 33 HG12 -0.02 -0.03 -0.24 -0.04 1.49 1.15 3k4vC1 ILE 33 HG13 -0.04 0.02 -0.16 -0.04 1.21 0.99 3k4vC1 ILE 33 HG23 -0.05 0.08 -0.10 -0.04 0.93 0.83 3k4vC1 ILE 33 HD13 -0.02 0.01 -0.24 -0.04 0.88 0.59 3k4vC1 GLU 34 H -0.03 0.05 0.09 -0.55 8.60 8.16 3k4vC1 GLU 34 HA -0.03 0.18 0.52 -0.75 4.29 4.21 3k4vC1 GLU 34 HB2 -0.02 0.03 0.09 -0.04 2.09 2.15 3k4vC1 GLU 34 HB3 -0.02 -0.00 0.03 -0.04 1.99 1.96 3k4vC1 GLU 34 HG2 -0.03 -0.14 -0.02 -0.04 2.34 2.12 3k4vC1 GLU 34 HG3 -0.03 0.19 -0.27 -0.04 2.34 2.19 3k4vC1 GLU 35 H -0.03 0.10 0.13 -0.55 8.60 8.26 3k4vC1 GLU 35 HA -0.06 -0.01 0.30 -0.75 4.29 3.76 3k4vC1 GLU 35 HB2 -0.04 -0.02 0.06 -0.04 2.09 2.05 3k4vC1 GLU 35 HB3 -0.03 -0.00 0.06 -0.04 1.99 1.97 3k4vC1 GLU 35 HG2 -0.04 -0.01 -0.06 -0.04 2.34 2.19 3k4vC1 GLU 35 HG3 -0.05 0.04 -0.10 -0.04 2.34 2.19 3k4vC1 MET 36 H -0.07 0.30 0.23 -0.55 8.47 8.38 3k4vC1 MET 36 HA -0.04 0.08 0.57 -0.75 4.52 4.38 3k4vC1 MET 36 HB2 -0.05 -0.02 0.00 -0.04 2.15 2.04 3k4vC1 MET 36 HB3 -0.05 0.14 -0.24 -0.04 2.03 1.84 3k4vC1 MET 36 HG2 -0.10 0.05 -0.12 -0.04 2.63 2.42 3k4vC1 MET 36 HG3 -0.12 -0.05 -0.41 -0.04 2.56 1.94 3k4vC1 MET 36 HE3 -0.07 0.03 -0.24 -0.04 2.10 1.78 3k4vC1 SER 37 H -0.03 0.17 0.07 -0.55 8.46 8.13 3k4vC1 SER 37 HA -0.01 0.09 0.68 -0.75 4.49 4.50 3k4vC1 SER 37 HB2 -0.01 0.02 0.18 -0.04 3.95 4.10 3k4vC1 SER 37 HB3 0.01 0.03 0.02 -0.04 3.93 3.94 3k4vC1 LEU 38 H -0.04 0.26 0.10 -0.55 8.37 8.14 3k4vC1 LEU 38 HA -0.09 0.22 0.86 -0.75 4.35 4.58 3k4vC1 LEU 38 HB2 -0.27 -0.05 -0.23 -0.04 1.64 1.05 3k4vC1 LEU 38 HB3 -0.60 -0.01 0.03 -0.04 1.64 1.02 3k4vC1 LEU 38 HG -0.40 0.25 -0.18 -0.04 1.64 1.27 3k4vC1 LEU 38 HD13 -0.15 -0.02 -0.04 -0.04 0.93 0.69 3k4vC1 LEU 38 HD23 -0.80 -0.03 -0.11 -0.04 0.89 -0.09 3k4vC1 PRO 39 HA 0.14 0.06 0.54 -0.51 4.44 4.67 3k4vC1 PRO 39 HB2 0.06 0.01 -0.02 -0.04 2.28 2.29 3k4vC1 PRO 39 HB3 0.06 0.01 0.10 -0.04 2.02 2.14 3k4vC1 PRO 39 HG2 0.01 -0.01 0.10 -0.04 2.03 2.09 3k4vC1 PRO 39 HG3 0.02 0.06 0.09 -0.04 2.03 2.15 3k4vC1 PRO 39 HD2 -0.04 0.02 0.28 -0.04 3.68 3.89 3k4vC1 PRO 39 HD3 -0.01 0.30 0.24 -0.04 3.65 4.14 3k4vC1 GLY 40 H 0.20 0.06 0.11 -0.55 8.43 8.26 3k4vC1 GLY 40 HA2 0.17 -0.06 0.38 -0.51 4.01 3.98 3k4vC1 GLY 40 HA3 0.34 0.30 0.87 -0.51 4.01 5.00 3k4vC1 ARG 41 H 0.11 0.08 0.17 -0.55 8.46 8.28 3k4vC1 ARG 41 HA -0.04 0.00 0.61 -0.75 4.34 4.16 3k4vC1 ARG 41 HB2 -0.01 0.00 0.15 -0.04 1.90 2.00 3k4vC1 ARG 41 HB3 -0.00 0.00 0.08 -0.04 1.80 1.84 3k4vC1 ARG 41 HG2 -0.19 0.08 0.10 -0.04 1.67 1.62 3k4vC1 ARG 41 HG3 -0.15 -0.01 0.12 -0.04 1.67 1.59 3k4vC1 ARG 41 HD2 -0.05 -0.03 0.01 -0.04 3.22 3.11 3k4vC1 ARG 41 HD3 -0.09 0.01 -0.04 -0.04 3.22 3.06 3k4vC1 TRP 42 H -0.46 0.24 0.26 -0.55 7.97 7.47 3k4vC1 TRP 42 HA -0.29 0.28 0.79 -0.75 4.62 4.64 3k4vC1 TRP 42 HB2 -0.66 -0.06 -0.17 -0.04 3.23 2.30 3k4vC1 TRP 42 HB3 -1.62 0.10 -0.36 -0.04 3.23 1.31 3k4vC1 TRP 42 HD1 -0.19 0.27 -0.05 -0.04 7.22 7.20 3k4vC1 TRP 42 HE1 -0.00 -0.00 -0.00 -0.04 10.20 10.15 3k4vC1 TRP 42 HE3 -0.14 -0.02 -0.52 -0.04 7.59 6.87 3k4vC1 TRP 42 HZ2 -0.01 0.00 -0.02 -0.04 7.44 7.37 3k4vC1 TRP 42 HZ3 -0.04 -0.02 -0.10 -0.04 7.13 6.93 3k4vC1 TRP 42 HH2 -0.02 -0.00 -0.03 -0.04 7.19 7.10 3k4vC1 LYS 43 H 0.18 0.51 0.35 -0.55 8.42 8.90 3k4vC1 LYS 43 HA -0.07 0.21 0.82 -0.75 4.32 4.52 3k4vC1 LYS 43 HB2 0.01 0.08 0.15 -0.04 1.87 2.06 3k4vC1 LYS 43 HB3 -0.06 0.01 0.01 -0.04 1.79 1.72 3k4vC1 LYS 43 HG2 0.04 0.00 0.05 -0.04 1.46 1.51 3k4vC1 LYS 43 HG3 0.07 -0.03 -0.08 -0.04 1.46 1.38 3k4vC1 LYS 43 HD2 0.01 0.04 -0.02 -0.04 1.69 1.68 3k4vC1 LYS 43 HD3 -0.01 0.00 -0.02 -0.04 1.68 1.61 3k4vC1 LYS 43 HE2 0.03 -0.01 -0.04 -0.04 2.99 2.92 3k4vC1 LYS 43 HE3 0.01 -0.00 -0.04 -0.04 2.99 2.92 3k4vC1 PRO 44 HA 0.22 0.26 0.83 -0.51 4.44 5.24 3k4vC1 PRO 44 HB2 0.13 0.02 0.03 -0.04 2.28 2.41 3k4vC1 PRO 44 HB3 0.32 0.03 0.12 -0.04 2.02 2.45 3k4vC1 PRO 44 HG2 0.07 0.02 0.14 -0.04 2.03 2.22 3k4vC1 PRO 44 HG3 0.09 0.05 0.10 -0.04 2.03 2.24 3k4vC1 PRO 44 HD2 0.01 0.10 0.28 -0.04 3.68 4.03 3k4vC1 PRO 44 HD3 0.04 0.15 0.20 -0.04 3.65 4.00 3k4vC1 LYS 45 H 0.08 0.60 0.45 -0.55 8.42 9.00 3k4vC1 LYS 45 HA 0.05 0.15 0.79 -0.75 4.32 4.56 3k4vC1 LYS 45 HB2 0.06 0.00 -0.11 -0.04 1.87 1.78 3k4vC1 LYS 45 HB3 0.06 0.03 0.04 -0.04 1.79 1.87 3k4vC1 LYS 45 HG2 0.07 0.03 -0.64 -0.04 1.46 0.89 3k4vC1 LYS 45 HG3 0.06 0.00 -0.13 -0.04 1.46 1.35 3k4vC1 LYS 45 HD2 0.04 -0.03 0.13 -0.04 1.69 1.79 3k4vC1 LYS 45 HD3 0.04 0.08 -0.02 -0.04 1.68 1.74 3k4vC1 LYS 45 HE2 0.04 -0.04 -0.05 -0.04 2.99 2.90 3k4vC1 LYS 45 HE3 0.04 -0.01 -0.00 -0.04 2.99 2.98 3k4vC1 MET 46 H 0.06 0.24 0.19 -0.55 8.47 8.41 3k4vC1 MET 46 HA 0.09 0.34 1.04 -0.75 4.52 5.24 3k4vC1 MET 46 HB2 0.03 -0.02 -0.01 -0.04 2.15 2.11 3k4vC1 MET 46 HB3 0.04 -0.02 0.07 -0.04 2.03 2.08 3k4vC1 MET 46 HG2 0.30 -0.01 -0.21 -0.04 2.63 2.67 3k4vC1 MET 46 HG3 0.12 0.06 -0.15 -0.04 2.56 2.55 3k4vC1 MET 46 HE3 -0.02 0.00 -0.09 -0.04 2.10 1.96 3k4vC1 ILE 47 H 0.13 0.64 0.29 -0.55 8.25 8.76 3k4vC1 ILE 47 HA 0.16 0.20 0.89 -0.75 4.18 4.68 3k4vC1 ILE 47 HB 0.02 0.03 0.00 -0.04 1.89 1.89 3k4vC1 ILE 47 HG12 0.04 0.01 -0.16 -0.04 1.49 1.34 3k4vC1 ILE 47 HG13 0.01 -0.04 -0.14 -0.04 1.21 1.00 3k4vC1 ILE 47 HG23 0.05 -0.01 -0.24 -0.04 0.93 0.69 3k4vC1 ILE 47 HD13 0.00 0.00 -0.22 -0.04 0.88 0.62 3k4vC1 GLY 48 H -0.07 0.19 0.17 -0.55 8.43 8.18 3k4vC1 GLY 48 HA2 -0.77 0.24 0.97 -0.51 4.01 3.95 3k4vC1 GLY 48 HA3 -1.22 0.03 0.24 -0.51 4.01 2.55 3k4vC1 GLY 49 H -0.37 0.69 0.32 -0.55 8.43 8.51 3k4vC1 GLY 49 HA2 -0.13 0.17 0.73 -0.51 4.01 4.27 3k4vC1 GLY 49 HA3 -0.12 -0.02 0.35 -0.51 4.01 3.70 3k4vC1 ILE 50 H -0.07 0.14 0.15 -0.55 8.25 7.92 3k4vC1 ILE 50 HA -0.06 0.11 0.32 -0.75 4.18 3.80 3k4vC1 ILE 50 HB -0.04 -0.02 0.16 -0.04 1.89 1.94 3k4vC1 ILE 50 HG12 -0.03 0.03 0.01 -0.04 1.49 1.46 3k4vC1 ILE 50 HG13 -0.03 0.02 0.08 -0.04 1.21 1.23 3k4vC1 ILE 50 HG23 -0.03 -0.00 -0.08 -0.04 0.93 0.77 3k4vC1 ILE 50 HD13 -0.03 0.00 0.01 -0.04 0.88 0.83 3k4vC1 GLY 51 H -0.07 0.03 -0.21 -0.55 8.43 7.64 3k4vC1 GLY 51 HA2 -0.03 0.28 0.80 -0.51 4.01 4.55 3k4vC1 GLY 51 HA3 -0.03 -0.02 0.28 -0.51 4.01 3.73 3k4vC1 GLY 52 H -0.14 0.29 -0.27 -0.55 8.43 7.76 3k4vC1 GLY 52 HA2 -0.02 0.04 0.26 -0.51 4.01 3.79 3k4vC1 GLY 52 HA3 0.03 0.22 0.88 -0.51 4.01 4.63 3k4vC1 PHE 53 H 0.24 0.20 0.17 -0.55 8.34 8.39 3k4vC1 PHE 53 HA 0.00 0.25 1.01 -0.75 4.62 5.13 3k4vC1 PHE 53 HB2 0.00 -0.03 0.02 -0.04 3.15 3.11 3k4vC1 PHE 53 HB3 0.00 0.03 -0.10 -0.04 3.06 2.96 3k4vC1 PHE 53 HD2 0.00 -0.03 -0.30 -0.04 7.28 6.91 3k4vC1 PHE 53 HE2 0.00 0.02 -0.10 -0.04 7.38 7.26 3k4vC1 PHE 53 HZ 0.00 0.02 -0.07 -0.04 7.32 7.24 3k4vC1 ILE 54 H 0.09 0.63 0.37 -0.55 8.25 8.80 3k4vC1 ILE 54 HA 0.06 0.21 0.93 -0.75 4.18 4.63 3k4vC1 ILE 54 HB 0.02 0.06 0.06 -0.04 1.89 1.98 3k4vC1 ILE 54 HG12 0.00 0.01 -0.08 -0.04 1.49 1.38 3k4vC1 ILE 54 HG13 0.02 -0.08 -0.34 -0.04 1.21 0.78 3k4vC1 ILE 54 HG23 0.01 0.02 -0.19 -0.04 0.93 0.73 3k4vC1 ILE 54 HD13 -0.01 0.01 -0.32 -0.04 0.88 0.51 3k4vC1 LYS 55 H 0.03 0.17 0.19 -0.55 8.42 8.26 3k4vC1 LYS 55 HA 0.05 0.23 1.08 -0.75 4.32 4.93 3k4vC1 LYS 55 HB2 0.02 -0.02 0.15 -0.04 1.87 1.98 3k4vC1 LYS 55 HB3 0.03 0.05 0.09 -0.04 1.79 1.92 3k4vC1 LYS 55 HG2 0.04 0.01 -0.05 -0.04 1.46 1.43 3k4vC1 LYS 55 HG3 0.04 -0.07 -0.09 -0.04 1.46 1.31 3k4vC1 LYS 55 HD2 0.02 0.00 0.02 -0.04 1.69 1.70 3k4vC1 LYS 55 HD3 0.03 0.01 -0.01 -0.04 1.68 1.66 3k4vC1 LYS 55 HE2 0.02 0.01 -0.02 -0.04 2.99 2.96 3k4vC1 LYS 55 HE3 0.02 -0.01 -0.05 -0.04 2.99 2.91 3k4vC1 VAL 56 H 0.03 0.70 0.42 -0.55 8.24 8.85 3k4vC1 VAL 56 HA -0.04 0.30 1.00 -0.75 4.13 4.63 3k4vC1 VAL 56 HB 0.00 0.01 -0.17 -0.04 2.12 1.91 3k4vC1 VAL 56 HG13 0.01 -0.02 -0.51 -0.04 0.97 0.41 3k4vC1 VAL 56 HG23 0.04 -0.01 -0.28 -0.04 0.95 0.66 3k4vC1 ARG 57 H -0.12 0.79 0.38 -0.55 8.46 8.96 3k4vC1 ARG 57 HA -0.10 0.15 0.89 -0.75 4.34 4.52 3k4vC1 ARG 57 HB2 -0.24 -0.05 0.15 -0.04 1.90 1.73 3k4vC1 ARG 57 HB3 -1.12 0.02 -0.03 -0.04 1.80 0.63 3k4vC1 ARG 57 HG2 -0.78 -0.02 -0.08 -0.04 1.67 0.75 3k4vC1 ARG 57 HG3 -0.45 0.07 0.07 -0.04 1.67 1.32 3k4vC1 ARG 57 HD2 -3.85 0.00 -0.05 -0.04 3.22 -0.72 3k4vC1 ARG 57 HD3 -1.10 -0.01 -0.03 -0.04 3.22 2.04 3k4vC1 GLN 58 H 0.13 0.86 0.30 -0.55 8.47 9.21 3k4vC1 GLN 58 HA 0.11 0.19 0.94 -0.75 4.36 4.84 3k4vC1 GLN 58 HB2 0.07 -0.05 -0.03 -0.04 2.15 2.10 3k4vC1 GLN 58 HB3 0.09 0.06 0.17 -0.04 2.02 2.30 3k4vC1 GLN 58 HG2 0.08 -0.04 -0.38 -0.04 2.40 2.02 3k4vC1 GLN 58 HG3 0.08 0.01 -0.14 -0.04 2.39 2.30 3k4vC1 GLN 58 HE21 0.04 0.01 -0.07 -0.04 6.97 6.91 3k4vC1 GLN 58 HE22 0.05 -0.02 -0.09 -0.04 7.69 7.59 3k4vC1 TYR 59 H 0.30 0.78 0.38 -0.55 8.29 9.20 3k4vC1 TYR 59 HA 0.15 0.25 1.06 -0.75 4.56 5.27 3k4vC1 TYR 59 HB2 0.04 -0.03 0.20 -0.04 3.06 3.23 3k4vC1 TYR 59 HB3 0.07 0.07 -0.05 -0.04 2.98 3.03 3k4vC1 TYR 59 HD2 0.05 0.05 -0.16 -0.04 7.15 7.05 3k4vC1 TYR 59 HE2 -0.04 0.07 -0.18 -0.04 6.85 6.66 3k4vC1 ASP 60 H 0.12 0.21 0.12 -0.55 8.40 8.30 3k4vC1 ASP 60 HA 0.09 0.08 0.82 -0.75 4.63 4.86 3k4vC1 ASP 60 HB2 0.06 0.03 0.04 -0.04 2.71 2.80 3k4vC1 ASP 60 HB3 0.05 -0.00 0.01 -0.04 2.70 2.72 3k4vC1 GLN 61 H 0.05 0.05 -0.06 -0.55 8.47 7.97 3k4vC1 GLN 61 HA 0.04 -0.01 0.19 -0.75 4.36 3.83 3k4vC1 GLN 61 HB2 0.05 0.10 -0.10 -0.04 2.15 2.16 3k4vC1 GLN 61 HB3 0.04 0.01 0.13 -0.04 2.02 2.15 3k4vC1 GLN 61 HG2 0.03 0.04 -0.02 -0.04 2.40 2.40 3k4vC1 GLN 61 HG3 0.04 -0.10 -0.09 -0.04 2.39 2.20 3k4vC1 GLN 61 HE21 0.02 0.01 -0.03 -0.04 6.97 6.93 3k4vC1 GLN 61 HE22 0.02 -0.01 -0.03 -0.04 7.69 7.63 3k4vC1 ILE 62 H 0.06 0.48 -0.09 -0.55 8.25 8.14 3k4vC1 ILE 62 HA 0.03 0.12 0.79 -0.75 4.18 4.37 3k4vC1 ILE 62 HB 0.03 0.07 0.05 -0.04 1.89 1.99 3k4vC1 ILE 62 HG12 0.13 0.01 -0.37 -0.04 1.49 1.22 3k4vC1 ILE 62 HG13 0.01 -0.04 -0.06 -0.04 1.21 1.08 3k4vC1 ILE 62 HG23 -0.03 -0.02 -0.22 -0.04 0.93 0.61 3k4vC1 ILE 62 HD13 0.04 0.01 -0.03 -0.04 0.88 0.86 3k4vC1 ILE 63 H 0.01 0.15 0.20 -0.55 8.25 8.06 3k4vC1 ILE 63 HA 0.01 0.24 0.82 -0.75 4.18 4.50 3k4vC1 ILE 63 HB 0.01 -0.07 0.19 -0.04 1.89 1.98 3k4vC1 ILE 63 HG12 0.01 0.03 -0.00 -0.04 1.49 1.49 3k4vC1 ILE 63 HG13 0.02 0.04 0.05 -0.04 1.21 1.28 3k4vC1 ILE 63 HG23 0.01 0.00 -0.05 -0.04 0.93 0.85 3k4vC1 ILE 63 HD13 0.01 -0.01 0.02 -0.04 0.88 0.87 3k4vC1 ILE 64 H 0.01 0.68 0.37 -0.55 8.25 8.75 3k4vC1 ILE 64 HA -0.00 0.22 0.94 -0.75 4.18 4.59 3k4vC1 ILE 64 HB -0.01 -0.00 -0.30 -0.04 1.89 1.54 3k4vC1 ILE 64 HG12 0.00 0.00 -0.37 -0.04 1.49 1.09 3k4vC1 ILE 64 HG13 -0.01 0.07 -0.07 -0.04 1.21 1.16 3k4vC1 ILE 64 HG23 0.01 0.01 -0.19 -0.04 0.93 0.71 3k4vC1 ILE 64 HD13 -0.01 -0.03 -0.21 -0.04 0.88 0.59 3k4vC1 GLU 65 H 0.00 0.58 0.34 -0.55 8.60 8.98 3k4vC1 GLU 65 HA 0.03 0.42 1.02 -0.75 4.29 5.00 3k4vC1 GLU 65 HB2 0.01 0.01 -0.08 -0.04 2.09 1.99 3k4vC1 GLU 65 HB3 0.01 -0.11 0.07 -0.04 1.99 1.91 3k4vC1 GLU 65 HG2 0.01 -0.24 -0.29 -0.04 2.34 1.78 3k4vC1 GLU 65 HG3 0.02 0.16 -0.52 -0.04 2.34 1.96 3k4vC1 ILE 66 H 0.06 0.81 0.15 -0.55 8.25 8.72 3k4vC1 ILE 66 HA 0.03 0.13 0.93 -0.75 4.18 4.52 3k4vC1 ILE 66 HB 0.04 0.11 0.04 -0.04 1.89 2.04 3k4vC1 ILE 66 HG12 0.01 -0.02 -0.24 -0.04 1.49 1.19 3k4vC1 ILE 66 HG13 0.02 -0.06 -0.62 -0.04 1.21 0.50 3k4vC1 ILE 66 HG23 0.01 -0.00 -0.23 -0.04 0.93 0.67 3k4vC1 ILE 66 HD13 0.00 0.01 -0.23 -0.04 0.88 0.62 3k4vC1 ALA 67 H 0.04 0.73 0.23 -0.55 8.40 8.85 3k4vC1 ALA 67 HA 0.04 0.02 0.37 -0.75 4.34 4.01 3k4vC1 ALA 67 HB3 0.09 0.03 0.07 -0.04 1.41 1.56 3k4vC1 GLY 68 H 0.03 0.04 -0.38 -0.55 8.43 7.57 3k4vC1 GLY 68 HA2 -0.02 -0.05 0.19 -0.51 4.01 3.62 3k4vC1 GLY 68 HA3 -0.07 0.13 0.45 -0.51 4.01 4.01 3k4vC1 HIS 69 H 0.17 0.63 -0.39 -0.55 8.41 8.28 3k4vC1 HIS 69 HA 0.00 0.15 0.85 -0.75 4.63 4.87 3k4vC1 HIS 69 HB2 0.00 0.03 0.13 -0.04 3.26 3.38 3k4vC1 HIS 69 HB3 0.00 0.07 0.03 -0.04 3.20 3.26 3k4vC1 HIS 69 HD2 0.00 -0.01 0.04 -0.04 6.97 6.96 3k4vC1 HIS 69 HE1 0.00 -0.05 0.03 -0.04 7.75 7.68 3k4vC1 LYS 70 H 0.04 0.14 0.17 -0.55 8.42 8.22 3k4vC1 LYS 70 HA 0.03 0.14 0.77 -0.75 4.32 4.51 3k4vC1 LYS 70 HB2 0.02 -0.00 0.10 -0.04 1.87 1.95 3k4vC1 LYS 70 HB3 0.02 0.01 0.03 -0.04 1.79 1.80 3k4vC1 LYS 70 HG2 0.01 -0.02 -0.10 -0.04 1.46 1.31 3k4vC1 LYS 70 HG3 -0.00 0.03 0.04 -0.04 1.46 1.49 3k4vC1 LYS 70 HD2 0.00 0.00 -0.00 -0.04 1.69 1.65 3k4vC1 LYS 70 HD3 0.01 -0.00 -0.03 -0.04 1.68 1.62 3k4vC1 LYS 70 HE2 -0.01 0.02 -0.05 -0.04 2.99 2.91 3k4vC1 LYS 70 HE3 -0.00 -0.00 -0.03 -0.04 2.99 2.91 3k4vC1 ALA 71 H 0.02 0.58 0.44 -0.55 8.40 8.89 3k4vC1 ALA 71 HA 0.02 0.14 0.63 -0.75 4.34 4.38 3k4vC1 ALA 71 HB3 0.02 0.00 -0.09 -0.04 1.41 1.30 3k4vC1 ILE 72 H 0.02 0.27 0.15 -0.55 8.25 8.13 3k4vC1 ILE 72 HA 0.02 0.37 0.75 -0.75 4.18 4.57 3k4vC1 ILE 72 HB 0.02 -0.03 0.09 -0.04 1.89 1.93 3k4vC1 ILE 72 HG12 0.02 0.03 -0.02 -0.04 1.49 1.48 3k4vC1 ILE 72 HG13 0.02 -0.09 -0.52 -0.04 1.21 0.58 3k4vC1 ILE 72 HG23 0.02 -0.01 -0.28 -0.04 0.93 0.62 3k4vC1 ILE 72 HD13 0.02 -0.00 -0.07 -0.04 0.88 0.79 3k4vC1 GLY 73 H 0.03 0.66 0.20 -0.55 8.43 8.76 3k4vC1 GLY 73 HA2 0.03 0.05 0.50 -0.51 4.01 4.08 3k4vC1 GLY 73 HA3 0.02 0.09 0.32 -0.51 4.01 3.94 3k4vC1 THR 74 H 0.03 0.15 0.17 -0.55 8.28 8.08 3k4vC1 THR 74 HA 0.07 0.30 0.75 -0.75 4.39 4.75 3k4vC1 THR 74 HB 0.04 -0.06 0.14 -0.04 4.32 4.40 3k4vC1 THR 74 HG23 0.06 0.01 -0.19 -0.04 1.22 1.06 3k4vC1 VAL 75 H 0.11 0.64 0.39 -0.55 8.24 8.84 3k4vC1 VAL 75 HA 0.03 0.13 0.89 -0.75 4.13 4.43 3k4vC1 VAL 75 HB 0.01 0.01 0.06 -0.04 2.12 2.17 3k4vC1 VAL 75 HG13 -0.03 -0.01 -0.25 -0.04 0.97 0.64 3k4vC1 VAL 75 HG23 0.00 0.00 -0.29 -0.04 0.95 0.62 3k4vC1 LEU 76 H 0.03 0.67 0.32 -0.55 8.37 8.85 3k4vC1 LEU 76 HA 0.09 0.34 1.00 -0.75 4.35 5.02 3k4vC1 LEU 76 HB2 0.02 -0.05 0.08 -0.04 1.64 1.65 3k4vC1 LEU 76 HB3 0.03 -0.02 -0.11 -0.04 1.64 1.50 3k4vC1 LEU 76 HG 0.04 0.02 -0.08 -0.04 1.64 1.58 3k4vC1 LEU 76 HD13 0.03 -0.02 -0.17 -0.04 0.93 0.73 3k4vC1 LEU 76 HD23 0.06 0.02 -0.22 -0.04 0.89 0.71 3k4vC1 VAL 77 H 0.06 0.66 0.34 -0.55 8.24 8.74 3k4vC1 VAL 77 HA -0.03 0.33 1.01 -0.75 4.13 4.69 3k4vC1 VAL 77 HB 0.01 -0.06 0.18 -0.04 2.12 2.21 3k4vC1 VAL 77 HG13 -0.08 0.07 -0.12 -0.04 0.97 0.79 3k4vC1 VAL 77 HG23 -0.11 0.01 -0.16 -0.04 0.95 0.65 3k4vC1 GLY 78 H -0.03 0.71 0.25 -0.55 8.43 8.81 3k4vC1 GLY 78 HA2 -0.05 0.06 0.38 -0.51 4.01 3.89 3k4vC1 GLY 78 HA3 -0.03 0.13 0.45 -0.51 4.01 4.06 3k4vC1 PRO 79 HA -0.02 0.09 0.41 -0.51 4.44 4.41 3k4vC1 PRO 79 HB2 -0.01 0.03 0.19 -0.04 2.28 2.46 3k4vC1 PRO 79 HB3 -0.01 0.02 0.12 -0.04 2.02 2.11 3k4vC1 PRO 79 HG2 -0.00 -0.01 0.10 -0.04 2.03 2.08 3k4vC1 PRO 79 HG3 -0.00 0.02 0.15 -0.04 2.03 2.16 3k4vC1 PRO 79 HD2 -0.01 0.16 0.11 -0.04 3.68 3.90 3k4vC1 PRO 79 HD3 -0.02 0.16 0.27 -0.04 3.65 4.02 3k4vC1 THR 80 H -0.02 0.49 0.08 -0.55 8.28 8.29 3k4vC1 THR 80 HA -0.02 0.18 0.79 -0.75 4.39 4.59 3k4vC1 THR 80 HB -0.02 -0.05 -0.17 -0.04 4.32 4.05 3k4vC1 THR 80 HG23 -0.02 0.04 -0.37 -0.04 1.22 0.83 3k4vC1 PRO 81 HA -0.01 0.12 0.53 -0.51 4.44 4.57 3k4vC1 PRO 81 HB2 -0.01 0.02 -0.05 -0.04 2.28 2.19 3k4vC1 PRO 81 HB3 -0.01 0.03 0.07 -0.04 2.02 2.07 3k4vC1 PRO 81 HG2 -0.01 0.02 0.03 -0.04 2.03 2.02 3k4vC1 PRO 81 HG3 -0.01 0.04 0.05 -0.04 2.03 2.07 3k4vC1 PRO 81 HD2 -0.02 0.08 0.19 -0.04 3.68 3.89 3k4vC1 PRO 81 HD3 -0.02 0.20 0.16 -0.04 3.65 3.96 3k4vC1 VAL 82 H -0.01 0.17 -0.20 -0.55 8.24 7.64 3k4vC1 VAL 82 HA -0.01 0.20 0.88 -0.75 4.13 4.45 3k4vC1 VAL 82 HB -0.01 -0.05 -0.05 -0.04 2.12 1.96 3k4vC1 VAL 82 HG13 -0.01 0.04 -0.15 -0.04 0.97 0.81 3k4vC1 VAL 82 HG23 -0.01 -0.00 -0.22 -0.04 0.95 0.67 3k4vC1 ASN 83 H -0.01 0.19 0.18 -0.55 8.53 8.34 3k4vC1 ASN 83 HA -0.02 0.21 0.84 -0.75 4.76 5.04 3k4vC1 ASN 83 HB2 -0.01 0.13 0.32 -0.04 2.88 3.28 3k4vC1 ASN 83 HB3 -0.02 -0.00 0.03 -0.04 2.79 2.76 3k4vC1 ASN 83 HD21 -0.02 -0.02 0.07 -0.04 7.03 7.03 3k4vC1 ASN 83 HD22 -0.01 0.43 0.17 -0.04 7.74 8.29 3k4vC1 ILE 84 H -0.01 0.75 0.37 -0.55 8.25 8.81 3k4vC1 ILE 84 HA -0.01 0.16 0.95 -0.75 4.18 4.52 3k4vC1 ILE 84 HB -0.01 -0.05 0.20 -0.04 1.89 1.98 3k4vC1 ILE 84 HG12 -0.02 -0.01 -0.12 -0.04 1.49 1.30 3k4vC1 ILE 84 HG13 -0.01 0.03 -0.59 -0.04 1.21 0.60 3k4vC1 ILE 84 HG23 -0.01 -0.01 -0.18 -0.04 0.93 0.68 3k4vC1 ILE 84 HD13 -0.02 -0.01 -0.03 -0.04 0.88 0.77 3k4vC1 ILE 85 H -0.01 0.78 0.24 -0.55 8.25 8.71 3k4vC1 ILE 85 HA -0.01 0.06 0.86 -0.75 4.18 4.34 3k4vC1 ILE 85 HB -0.01 -0.04 0.09 -0.04 1.89 1.89 3k4vC1 ILE 85 HG12 -0.01 -0.04 -0.32 -0.04 1.49 1.08 3k4vC1 ILE 85 HG13 -0.00 0.03 -0.23 -0.04 1.21 0.97 3k4vC1 ILE 85 HG23 -0.01 0.02 -0.20 -0.04 0.93 0.71 3k4vC1 ILE 85 HD13 -0.01 0.03 -0.25 -0.04 0.88 0.61 3k4vC1 GLY 86 H -0.00 0.04 -0.10 -0.55 8.43 7.81 3k4vC1 GLY 86 HA2 -0.01 0.34 0.67 -0.51 4.01 4.50 3k4vC1 GLY 86 HA3 -0.00 0.13 -0.11 -0.51 4.01 3.52 3k4vC1 ARG 87 H -0.00 0.75 0.15 -0.55 8.46 8.81 3k4vC1 ARG 87 HA -0.01 -0.01 0.21 -0.75 4.34 3.78 3k4vC1 ARG 87 HB2 -0.00 0.06 0.15 -0.04 1.90 2.07 3k4vC1 ARG 87 HB3 -0.00 -0.02 0.05 -0.04 1.80 1.78 3k4vC1 ARG 87 HG2 -0.01 -0.09 0.04 -0.04 1.67 1.57 3k4vC1 ARG 87 HG3 -0.01 0.20 0.07 -0.04 1.67 1.90 3k4vC1 ARG 87 HD2 -0.00 -0.05 0.01 -0.04 3.22 3.14 3k4vC1 ARG 87 HD3 -0.00 0.16 0.05 -0.04 3.22 3.38 3k4vC1 ASN 88 H 0.00 0.25 -0.26 -0.55 8.53 7.98 3k4vC1 ASN 88 HA 0.01 0.09 0.42 -0.75 4.76 4.52 3k4vC1 ASN 88 HB2 0.01 -0.02 0.13 -0.04 2.88 2.97 3k4vC1 ASN 88 HB3 0.01 0.13 0.19 -0.04 2.79 3.07 3k4vC1 ASN 88 HD21 0.02 0.32 0.07 -0.04 7.03 7.39 3k4vC1 ASN 88 HD22 0.02 -0.16 0.04 -0.04 7.74 7.59 3k4vC1 LEU 89 H 0.00 0.24 -0.30 -0.55 8.37 7.76 3k4vC1 LEU 89 HA 0.00 0.23 0.92 -0.75 4.35 4.75 3k4vC1 LEU 89 HB2 -0.00 0.01 -0.08 -0.04 1.64 1.52 3k4vC1 LEU 89 HB3 0.00 0.03 -0.08 -0.04 1.64 1.55 3k4vC1 LEU 89 HG 0.01 -0.08 -0.15 -0.04 1.64 1.37 3k4vC1 LEU 89 HD13 0.01 0.01 -0.18 -0.04 0.93 0.73 3k4vC1 LEU 89 HD23 0.01 0.03 -0.28 -0.04 0.89 0.61 3k4vC1 LEU 90 H -0.01 0.45 -0.03 -0.55 8.37 8.23 3k4vC1 LEU 90 HA -0.03 0.05 0.35 -0.75 4.35 3.97 3k4vC1 LEU 90 HB2 -0.01 0.01 -0.05 -0.04 1.64 1.55 3k4vC1 LEU 90 HB3 -0.02 0.01 -0.12 -0.04 1.64 1.47 3k4vC1 LEU 90 HG -0.01 0.15 -0.34 -0.04 1.64 1.39 3k4vC1 LEU 90 HD13 -0.02 -0.03 -0.34 -0.04 0.93 0.50 3k4vC1 LEU 90 HD23 -0.03 -0.03 -0.12 -0.04 0.89 0.68 3k4vC1 THR 91 H -0.01 0.51 -0.24 -0.55 8.28 7.99 3k4vC1 THR 91 HA -0.02 0.12 0.54 -0.75 4.39 4.27 3k4vC1 THR 91 HB -0.00 -0.02 0.02 -0.04 4.32 4.28 3k4vC1 THR 91 HG23 -0.01 0.01 0.04 -0.04 1.22 1.22 3k4vC1 GLN 92 H -0.01 0.18 -0.47 -0.55 8.47 7.63 3k4vC1 GLN 92 HA 0.00 0.08 0.52 -0.75 4.36 4.21 3k4vC1 GLN 92 HB2 0.00 0.10 0.16 -0.04 2.15 2.37 3k4vC1 GLN 92 HB3 0.01 0.02 0.10 -0.04 2.02 2.11 3k4vC1 GLN 92 HG2 0.01 -0.01 0.09 -0.04 2.40 2.44 3k4vC1 GLN 92 HG3 0.01 0.10 0.12 -0.04 2.39 2.57 3k4vC1 GLN 92 HE21 0.02 0.63 0.14 -0.04 6.97 7.71 3k4vC1 GLN 92 HE22 0.01 0.05 0.13 -0.04 7.69 7.84 3k4vC1 ILE 93 H -0.04 0.23 -0.35 -0.55 8.25 7.54 3k4vC1 ILE 93 HA -0.03 0.21 0.78 -0.75 4.18 4.39 3k4vC1 ILE 93 HB -0.33 -0.00 0.12 -0.04 1.89 1.64 3k4vC1 ILE 93 HG12 -0.07 0.06 0.06 -0.04 1.49 1.50 3k4vC1 ILE 93 HG13 -0.16 -0.01 -0.21 -0.04 1.21 0.79 3k4vC1 ILE 93 HG23 0.01 0.02 -0.18 -0.04 0.93 0.74 3k4vC1 ILE 93 HD13 -0.08 -0.03 -0.11 -0.04 0.88 0.62 3k4vC1 GLY 94 H -0.04 0.23 -0.47 -0.55 8.43 7.61 3k4vC1 GLY 94 HA2 -0.03 0.04 0.22 -0.51 4.01 3.74 3k4vC1 GLY 94 HA3 -0.04 0.05 0.31 -0.51 4.01 3.82 3k4vC1 ALA 95 H -0.06 0.45 -0.01 -0.55 8.40 8.24 3k4vC1 ALA 95 HA -0.05 0.11 0.37 -0.75 4.34 4.02 3k4vC1 ALA 95 HB3 -0.05 -0.03 -0.04 -0.04 1.41 1.25 3k4vC1 THR 96 H -0.02 0.25 0.23 -0.55 8.28 8.19 3k4vC1 THR 96 HA -0.01 0.15 0.71 -0.75 4.39 4.48 3k4vC1 THR 96 HB -0.01 0.00 0.06 -0.04 4.32 4.33 3k4vC1 THR 96 HG23 -0.02 0.04 -0.23 -0.04 1.22 0.97 3k4vC1 LEU 97 H 0.01 0.17 0.14 -0.55 8.37 8.14 3k4vC1 LEU 97 HA 0.03 0.13 0.75 -0.75 4.35 4.51 3k4vC1 LEU 97 HB2 0.03 -0.03 0.03 -0.04 1.64 1.63 3k4vC1 LEU 97 HB3 0.08 -0.00 0.08 -0.04 1.64 1.75 3k4vC1 LEU 97 HG 0.17 0.01 -0.07 -0.04 1.64 1.71 3k4vC1 LEU 97 HD13 0.00 0.00 0.04 -0.04 0.93 0.93 3k4vC1 LEU 97 HD23 0.04 -0.01 -0.03 -0.04 0.89 0.85 3k4vC1 ASN 98 H 0.08 0.27 0.18 -0.55 8.53 8.51 3k4vC1 ASN 98 HA -0.02 0.21 1.05 -0.75 4.76 5.25 3k4vC1 ASN 98 HB2 0.03 0.01 0.02 -0.04 2.88 2.89 3k4vC1 ASN 98 HB3 0.00 -0.03 -0.02 -0.04 2.79 2.70 3k4vC1 ASN 98 HD21 -0.01 0.03 -0.09 -0.04 7.03 6.92 3k4vC1 ASN 98 HD22 -0.01 -0.03 -0.05 -0.04 7.74 7.61 3k4vC1 PHE 99 H -0.18 0.13 0.03 -0.55 8.34 7.76 3k4vC1 PHE 99 HA -0.03 0.11 0.10 -0.75 4.62 4.06 3k4vC1 PHE 99 HB2 -0.04 -0.00 0.11 -0.04 3.15 3.18 3k4vC1 PHE 99 HB3 -0.05 0.26 0.09 -0.04 3.06 3.33 3k4vC1 PHE 99 HD2 -0.03 -0.01 -0.21 -0.04 7.28 6.98 3k4vC1 PHE 99 HE2 -0.03 0.00 -0.06 -0.04 7.38 7.26 3k4vC1 PHE 99 HZ -0.02 0.00 -0.04 -0.04 7.32 7.23