============================================================================= 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 7 0.900 -17.748 4.931 29.191 -99.200 -91.000 HIS 18 0.900 -9.621 22.566 21.137 -99.200 -91.000 TYR 29 0.840 -9.887 14.207 9.905 -99.200 -91.000 TRP 32 1.040 -8.062 15.701 26.651 -99.200 -91.000 TRP6 32 1.020 -6.331 14.344 27.510 -99.200 -91.000 HIS 55 0.900 0.557 -6.139 16.469 -99.200 -91.000 PHE 66 1.000 9.046 13.967 29.009 -99.200 -91.000 TYR 83 0.840 -6.135 2.409 34.945 -99.200 -91.000 PHE 92 1.000 4.516 11.401 21.527 -99.200 -91.000 PHE 110 1.000 5.145 5.536 20.671 -99.200 -91.000 TRP 124 1.040 -4.314 -4.940 29.145 -99.200 -91.000 TRP6 124 1.020 -3.880 -5.230 31.440 -99.200 -91.000 TYR 135 0.840 10.795 19.641 29.491 -99.200 -91.000 PHE 141 1.000 -0.234 19.494 28.850 -99.200 -91.000 PHE 145 1.000 -3.713 10.648 15.330 -99.200 -91.000 PHE 148 1.000 -5.131 3.207 22.554 -99.200 -91.000 HIS 149 0.900 -3.967 0.562 14.734 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3k77G1 PRO 2 HA 0.09 -0.13 0.22 -0.51 4.44 4.10 3k77G1 PRO 2 HB2 0.06 -0.03 -0.08 -0.04 2.28 2.19 3k77G1 PRO 2 HB3 0.05 -0.03 0.00 -0.04 2.02 2.00 3k77G1 PRO 2 HG2 0.03 0.04 -0.01 -0.04 2.03 2.05 3k77G1 PRO 2 HG3 0.02 -0.05 0.01 -0.04 2.03 1.97 3k77G1 PRO 2 HD2 0.02 0.16 -0.32 -0.04 3.68 3.50 3k77G1 PRO 2 HD3 -0.01 -0.09 -0.13 -0.04 3.65 3.38 3k77G1 GLU 3 H 0.13 0.06 0.10 -0.55 8.60 8.34 3k77G1 GLU 3 HA 0.04 0.15 0.66 -0.75 4.29 4.38 3k77G1 GLU 3 HB2 0.11 -0.07 0.15 -0.04 2.09 2.24 3k77G1 GLU 3 HB3 0.04 -0.02 0.04 -0.04 1.99 2.01 3k77G1 GLU 3 HG2 -0.10 0.23 0.18 -0.04 2.34 2.61 3k77G1 GLU 3 HG3 -0.11 -0.07 0.05 -0.04 2.34 2.17 3k77G1 ILE 4 H 0.03 0.60 0.27 -0.55 8.25 8.60 3k77G1 ILE 4 HA 0.06 0.06 0.64 -0.75 4.18 4.18 3k77G1 ILE 4 HB 0.14 -0.06 -0.04 -0.04 1.89 1.89 3k77G1 ILE 4 HG12 0.09 0.03 -0.09 -0.04 1.49 1.48 3k77G1 ILE 4 HG13 0.13 -0.07 -0.28 -0.04 1.21 0.95 3k77G1 ILE 4 HG23 0.03 0.00 -0.15 -0.04 0.93 0.77 3k77G1 ILE 4 HD13 0.12 0.03 -0.27 -0.04 0.88 0.72 3k77G1 ARG 5 H 0.04 0.11 0.19 -0.55 8.46 8.24 3k77G1 ARG 5 HA 0.03 0.17 0.79 -0.75 4.34 4.58 3k77G1 ARG 5 HB2 0.02 -0.10 0.09 -0.04 1.90 1.87 3k77G1 ARG 5 HB3 0.02 0.06 0.06 -0.04 1.80 1.91 3k77G1 ARG 5 HG2 0.03 0.08 -0.08 -0.04 1.67 1.67 3k77G1 ARG 5 HG3 0.03 -0.02 0.09 -0.04 1.67 1.73 3k77G1 ARG 5 HD2 0.02 0.01 0.00 -0.04 3.22 3.21 3k77G1 ARG 5 HD3 0.02 -0.02 0.01 -0.04 3.22 3.19 3k77G1 LEU 6 H 0.03 0.31 0.23 -0.55 8.37 8.40 3k77G1 LEU 6 HA -0.00 0.07 0.97 -0.75 4.35 4.63 3k77G1 LEU 6 HB2 0.02 0.09 0.17 -0.04 1.64 1.88 3k77G1 LEU 6 HB3 -0.01 -0.04 -0.08 -0.04 1.64 1.47 3k77G1 LEU 6 HG 0.08 0.02 -0.06 -0.04 1.64 1.64 3k77G1 LEU 6 HD13 0.13 0.02 -0.02 -0.04 0.93 1.02 3k77G1 LEU 6 HD23 -0.01 -0.02 -0.26 -0.04 0.89 0.55 3k77G1 ARG 7 H 0.01 0.68 0.31 -0.55 8.46 8.90 3k77G1 ARG 7 HA 0.04 0.05 0.39 -0.75 4.34 4.07 3k77G1 ARG 7 HB2 0.05 -0.06 -0.10 -0.04 1.90 1.75 3k77G1 ARG 7 HB3 0.09 0.09 -0.05 -0.04 1.80 1.90 3k77G1 ARG 7 HG2 0.18 -0.02 -0.29 -0.04 1.67 1.50 3k77G1 ARG 7 HG3 0.05 -0.03 -0.04 -0.04 1.67 1.62 3k77G1 ARG 7 HD2 0.06 0.03 -0.01 -0.04 3.22 3.25 3k77G1 ARG 7 HD3 0.16 0.04 -0.07 -0.04 3.22 3.31 3k77G1 HIS 8 H -0.01 0.27 0.24 -0.55 8.41 8.37 3k77G1 HIS 8 HA -0.03 0.16 0.58 -0.75 4.63 4.58 3k77G1 HIS 8 HB2 -0.03 -0.02 0.14 -0.04 3.26 3.31 3k77G1 HIS 8 HB3 -0.02 0.07 -0.31 -0.04 3.20 2.90 3k77G1 HIS 8 HD2 -0.03 0.23 -0.14 -0.04 6.97 6.98 3k77G1 HIS 8 HE1 -0.01 -0.01 -0.08 -0.04 7.75 7.61 3k77G1 VAL 9 H 0.02 0.18 0.12 -0.55 8.24 8.01 3k77G1 VAL 9 HA -0.22 0.16 0.92 -0.75 4.13 4.23 3k77G1 VAL 9 HB -0.06 -0.01 0.09 -0.04 2.12 2.10 3k77G1 VAL 9 HG13 -0.19 -0.02 -0.18 -0.04 0.97 0.54 3k77G1 VAL 9 HG23 -0.13 -0.02 -0.22 -0.04 0.95 0.54 3k77G1 VAL 10 H -0.25 0.69 0.33 -0.55 8.24 8.46 3k77G1 VAL 10 HA -0.06 0.10 0.47 -0.75 4.13 3.89 3k77G1 VAL 10 HB -0.11 -0.03 -0.02 -0.04 2.12 1.92 3k77G1 VAL 10 HG13 0.01 -0.01 -0.13 -0.04 0.97 0.80 3k77G1 VAL 10 HG23 -0.24 -0.00 -0.16 -0.04 0.95 0.50 3k77G1 SER 11 H -0.13 0.33 0.24 -0.55 8.46 8.35 3k77G1 SER 11 HA -0.05 0.17 0.50 -0.75 4.49 4.35 3k77G1 SER 11 HB2 -0.04 0.02 0.03 -0.04 3.95 3.93 3k77G1 SER 11 HB3 -0.03 0.12 -0.25 -0.04 3.93 3.73 3k77G1 CYS 12 H -0.05 0.33 0.09 -0.55 8.50 8.32 3k77G1 CYS 12 HA -0.14 0.24 0.81 -0.75 4.58 4.74 3k77G1 CYS 12 HB2 -0.22 0.02 -0.08 -0.04 2.97 2.64 3k77G1 CYS 12 HB3 -0.06 -0.01 0.02 -0.04 2.97 2.88 3k77G1 SER 13 H 0.04 0.61 0.32 -0.55 8.46 8.88 3k77G1 SER 13 HA 0.02 0.10 0.54 -0.75 4.49 4.40 3k77G1 SER 13 HB2 0.04 0.05 0.14 -0.04 3.95 4.14 3k77G1 SER 13 HB3 0.04 -0.02 0.14 -0.04 3.93 4.04 3k77G1 SER 14 H 0.20 0.22 -0.02 -0.55 8.46 8.32 3k77G1 SER 14 HA 0.07 0.12 0.57 -0.75 4.49 4.49 3k77G1 SER 14 HB2 0.03 0.23 0.02 -0.04 3.95 4.18 3k77G1 SER 14 HB3 0.02 -0.04 0.01 -0.04 3.93 3.88 3k77G1 GLN 15 H 0.09 0.29 0.24 -0.55 8.47 8.54 3k77G1 GLN 15 HA 0.28 0.48 0.71 -0.75 4.36 5.07 3k77G1 GLN 15 HB2 0.31 -0.03 0.25 -0.04 2.15 2.65 3k77G1 GLN 15 HB3 0.29 -0.01 -0.17 -0.04 2.02 2.09 3k77G1 GLN 15 HG2 0.08 -0.04 -0.06 -0.04 2.40 2.33 3k77G1 GLN 15 HG3 0.08 0.17 -0.30 -0.04 2.39 2.30 3k77G1 GLN 15 HE21 -0.00 -0.01 -0.03 -0.04 6.97 6.89 3k77G1 GLN 15 HE22 0.02 0.04 -0.05 -0.04 7.69 7.66 3k77G1 ASP 16 H 0.16 0.56 0.15 -0.55 8.40 8.72 3k77G1 ASP 16 HA 0.04 0.12 0.56 -0.75 4.63 4.59 3k77G1 ASP 16 HB2 0.08 0.21 -0.17 -0.04 2.71 2.80 3k77G1 ASP 16 HB3 0.13 -0.15 -0.05 -0.04 2.70 2.59 3k77G1 SER 17 H 0.00 0.16 0.13 -0.55 8.46 8.21 3k77G1 SER 17 HA 0.01 0.12 0.40 -0.75 4.49 4.27 3k77G1 SER 17 HB2 -0.02 0.04 0.01 -0.04 3.95 3.94 3k77G1 SER 17 HB3 -0.00 0.03 0.09 -0.04 3.93 4.01 3k77G1 THR 18 H -0.11 -0.04 -0.11 -0.55 8.28 7.47 3k77G1 THR 18 HA -0.10 0.22 0.85 -0.75 4.39 4.61 3k77G1 THR 18 HB -0.46 0.06 -0.05 -0.04 4.32 3.84 3k77G1 THR 18 HG23 -0.10 0.01 -0.02 -0.04 1.22 1.07 3k77G1 HIS 19 H -0.27 -0.02 -0.11 -0.55 8.41 7.47 3k77G1 HIS 19 HA 0.08 0.35 0.73 -0.75 4.63 5.04 3k77G1 HIS 19 HB2 0.00 -0.12 0.12 -0.04 3.26 3.23 3k77G1 HIS 19 HB3 0.04 0.08 -0.29 -0.04 3.20 2.99 3k77G1 HIS 19 HD2 -0.01 -0.00 -0.04 -0.04 6.97 6.87 3k77G1 HIS 19 HE1 0.02 0.04 -0.05 -0.04 7.75 7.72 3k77G1 CYS 20 H 0.11 0.38 -0.14 -0.55 8.50 8.30 3k77G1 CYS 20 HA 0.24 0.10 0.80 -0.75 4.58 4.96 3k77G1 CYS 20 HB2 0.04 -0.18 0.06 -0.04 2.97 2.85 3k77G1 CYS 20 HB3 0.06 0.31 -0.06 -0.04 2.97 3.24 3k77G1 ALA 21 H -0.03 0.17 0.13 -0.55 8.40 8.13 3k77G1 ALA 21 HA -0.52 0.11 0.30 -0.75 4.34 3.48 3k77G1 ALA 21 HB3 -0.48 0.02 0.05 -0.04 1.41 0.97 3k77G1 GLU 22 H -0.04 0.10 -0.26 -0.55 8.60 7.85 3k77G1 GLU 22 HA -0.04 0.02 0.30 -0.75 4.29 3.81 3k77G1 ASN 23 H 0.04 0.38 -0.56 -0.55 8.53 7.85 3k77G1 ASN 23 HA 0.04 0.01 0.37 -0.75 4.76 4.43 3k77G1 ASN 23 HB2 0.15 0.27 -0.25 -0.04 2.88 3.01 3k77G1 ASN 23 HB3 0.12 0.06 -0.41 -0.04 2.79 2.52 3k77G1 ASN 23 HD21 0.08 0.16 0.22 -0.04 7.03 7.45 3k77G1 ASN 23 HD22 0.17 0.68 0.21 -0.04 7.74 8.76 3k77G1 LEU 24 H 0.00 0.51 -0.39 -0.55 8.37 7.94 3k77G1 LEU 24 HA 0.10 0.18 0.56 -0.75 4.35 4.44 3k77G1 LEU 24 HB2 -0.06 0.07 -0.05 -0.04 1.64 1.55 3k77G1 LEU 24 HB3 0.06 -0.06 -0.04 -0.04 1.64 1.56 3k77G1 LEU 24 HG 0.10 0.04 -0.15 -0.04 1.64 1.59 3k77G1 LEU 24 HD13 0.02 -0.03 -0.11 -0.04 0.93 0.77 3k77G1 LEU 24 HD23 0.22 0.02 -0.32 -0.04 0.89 0.77 3k77G1 LEU 25 H 0.01 0.34 -0.24 -0.55 8.37 7.93 3k77G1 LEU 25 HA 0.02 0.00 0.35 -0.75 4.35 3.96 3k77G1 LEU 25 HB2 0.01 0.06 0.06 -0.04 1.64 1.72 3k77G1 LEU 25 HB3 0.01 0.12 -0.00 -0.04 1.64 1.73 3k77G1 LEU 25 HG -0.03 -0.00 -0.01 -0.04 1.64 1.56 3k77G1 LEU 25 HD13 0.01 0.02 -0.04 -0.04 0.93 0.88 3k77G1 LEU 25 HD23 -0.04 -0.03 -0.39 -0.04 0.89 0.39 3k77G1 LYS 26 H 0.02 0.23 -0.25 -0.55 8.42 7.86 3k77G1 LYS 26 HA 0.01 0.17 0.75 -0.75 4.32 4.50 3k77G1 ALA 27 H -0.00 0.21 0.13 -0.55 8.40 8.18 3k77G1 ALA 27 HA 0.03 0.17 0.52 -0.75 4.34 4.30 3k77G1 ALA 27 HB3 -0.09 0.03 0.02 -0.04 1.41 1.32 3k77G1 ASP 28 H -0.11 0.03 -0.23 -0.55 8.40 7.54 3k77G1 ASP 28 HA -0.28 0.06 0.31 -0.75 4.63 3.97 3k77G1 THR 29 H -0.20 0.28 -0.54 -0.55 8.28 7.27 3k77G1 THR 29 HA -0.28 0.04 0.05 -0.75 4.39 3.45 3k77G1 THR 29 HB -0.04 -0.01 0.10 -0.04 4.32 4.34 3k77G1 THR 29 HG23 -0.02 -0.01 -0.00 -0.04 1.22 1.15 3k77G1 TYR 30 H -0.26 0.29 -0.15 -0.55 8.29 7.63 3k77G1 TYR 30 HA 0.03 0.02 0.27 -0.75 4.56 4.12 3k77G1 TYR 30 HB2 0.02 0.15 0.33 -0.04 3.06 3.52 3k77G1 TYR 30 HB3 0.02 -0.08 0.18 -0.04 2.98 3.06 3k77G1 TYR 30 HD2 -0.02 -0.01 -0.04 -0.04 7.15 7.04 3k77G1 TYR 30 HE2 -0.05 -0.09 -0.03 -0.04 6.85 6.65 3k77G1 ARG 31 H 0.06 0.03 -0.22 -0.55 8.46 7.77 3k77G1 ARG 31 HA 0.14 0.12 0.86 -0.75 4.34 4.71 3k77G1 ARG 31 HB2 0.05 -0.04 0.04 -0.04 1.90 1.92 3k77G1 ARG 31 HB3 0.10 0.03 -0.02 -0.04 1.80 1.86 3k77G1 ARG 31 HG2 0.09 -0.02 0.02 -0.04 1.67 1.72 3k77G1 ARG 31 HG3 0.08 0.11 -0.20 -0.04 1.67 1.61 3k77G1 ARG 31 HD2 0.03 -0.00 -0.02 -0.04 3.22 3.18 3k77G1 ARG 31 HD3 0.04 -0.02 -0.00 -0.04 3.22 3.19 3k77G1 LYS 32 H 0.21 0.05 0.12 -0.55 8.42 8.24 3k77G1 LYS 32 HA 0.16 0.39 0.71 -0.75 4.32 4.82 3k77G1 LYS 32 HB2 0.05 -0.12 -0.03 -0.04 1.87 1.72 3k77G1 LYS 32 HB3 -0.00 0.14 -0.05 -0.04 1.79 1.84 3k77G1 LYS 32 HG2 0.09 0.04 -0.09 -0.04 1.46 1.46 3k77G1 LYS 32 HG3 0.11 -0.03 -0.20 -0.04 1.46 1.30 3k77G1 LYS 32 HD2 -0.06 -0.06 -0.08 -0.04 1.69 1.45 3k77G1 LYS 32 HD3 -0.05 0.02 -0.13 -0.04 1.68 1.47 3k77G1 LYS 32 HE2 0.06 0.01 -0.09 -0.04 2.99 2.93 3k77G1 LYS 32 HE3 0.08 0.06 -0.08 -0.04 2.99 3.01 3k77G1 TRP 33 H 0.22 0.59 0.13 -0.55 7.97 8.36 3k77G1 TRP 33 HA 0.04 0.16 0.47 -0.75 4.62 4.54 3k77G1 TRP 33 HB2 0.01 0.06 -0.21 -0.04 3.23 3.05 3k77G1 TRP 33 HB3 -0.01 -0.04 -0.01 -0.04 3.23 3.13 3k77G1 TRP 33 HD1 -0.01 0.01 -0.07 -0.04 7.22 7.10 3k77G1 TRP 33 HE1 -0.06 0.33 0.20 -0.04 10.20 10.63 3k77G1 TRP 33 HE3 -0.04 0.02 -0.12 -0.04 7.59 7.41 3k77G1 TRP 33 HZ2 -0.09 -0.05 -0.05 -0.04 7.44 7.20 3k77G1 TRP 33 HZ3 -0.05 0.02 -0.18 -0.04 7.13 6.88 3k77G1 TRP 33 HH2 -0.06 -0.02 -0.36 -0.04 7.19 6.70 3k77G1 ARG 34 H 0.07 0.66 0.14 -0.55 8.46 8.78 3k77G1 ARG 34 HA -0.69 0.24 0.74 -0.75 4.34 3.88 3k77G1 ARG 34 HB2 -0.03 -0.10 -0.08 -0.04 1.90 1.65 3k77G1 ARG 34 HB3 -0.20 0.06 -0.13 -0.04 1.80 1.48 3k77G1 ARG 34 HG2 -0.29 0.09 -0.38 -0.04 1.67 1.05 3k77G1 ARG 34 HG3 -0.29 -0.06 -0.44 -0.04 1.67 0.83 3k77G1 ARG 34 HD2 -0.24 -0.06 -0.19 -0.04 3.22 2.69 3k77G1 ARG 34 HD3 -0.19 0.05 -0.41 -0.04 3.22 2.63 3k77G1 ALA 35 H -0.57 0.39 0.16 -0.55 8.40 7.82 3k77G1 ALA 35 HA -0.24 0.04 0.25 -0.75 4.34 3.63 3k77G1 ALA 35 HB3 -0.45 0.00 0.10 -0.04 1.41 1.03 3k77G1 ALA 36 H -0.03 0.04 0.00 -0.55 8.40 7.86 3k77G1 ALA 36 HA 0.01 0.04 0.16 -0.75 4.34 3.79 3k77G1 ALA 36 HB3 0.01 0.02 0.14 -0.04 1.41 1.54 3k77G1 LYS 37 H -0.06 0.05 -0.31 -0.55 8.42 7.55 3k77G1 LYS 37 HA -0.01 0.19 0.86 -0.75 4.32 4.61 3k77G1 LYS 37 HB2 -0.01 -0.10 -0.09 -0.04 1.87 1.63 3k77G1 LYS 37 HB3 -0.00 0.23 -0.08 -0.04 1.79 1.90 3k77G1 LYS 37 HG2 0.00 -0.06 -0.25 -0.04 1.46 1.11 3k77G1 LYS 37 HG3 0.00 0.01 -0.04 -0.04 1.46 1.38 3k77G1 LYS 37 HD2 0.00 -0.04 0.10 -0.04 1.69 1.71 3k77G1 LYS 37 HD3 -0.00 0.22 0.37 -0.04 1.68 2.23 3k77G1 LYS 37 HE2 0.01 -0.01 0.07 -0.04 2.99 3.02 3k77G1 LYS 37 HE3 0.00 -0.03 -0.00 -0.04 2.99 2.92 3k77G1 ALA 38 H 0.00 0.13 0.06 -0.55 8.40 8.05 3k77G1 ALA 38 HA 0.04 0.11 0.13 -0.75 4.34 3.86 3k77G1 ALA 38 HB3 0.02 0.04 -0.21 -0.04 1.41 1.22 3k77G1 GLY 39 H 0.09 0.24 0.03 -0.55 8.43 8.25 3k77G1 GLY 39 HA2 0.04 -0.02 0.33 -0.51 4.01 3.85 3k77G1 GLY 39 HA3 0.03 0.11 0.38 -0.51 4.01 4.02 3k77G1 GLU 40 H 0.09 0.19 -0.31 -0.55 8.60 8.02 3k77G1 GLU 40 HA 0.05 0.07 0.78 -0.75 4.29 4.44 3k77G1 GLU 40 HB2 0.02 -0.01 0.07 -0.04 2.09 2.13 3k77G1 GLU 40 HB3 0.04 0.09 0.02 -0.04 1.99 2.09 3k77G1 GLU 40 HG2 0.02 0.03 -0.06 -0.04 2.34 2.29 3k77G1 GLU 40 HG3 -0.01 0.07 -0.12 -0.04 2.34 2.24 3k77G1 LYS 41 H 0.05 0.14 0.14 -0.55 8.42 8.19 3k77G1 LYS 41 HA -0.01 0.19 0.14 -0.75 4.32 3.89 3k77G1 LYS 41 HB2 0.00 -0.02 0.13 -0.04 1.87 1.95 3k77G1 LYS 41 HB3 -0.03 -0.05 -0.06 -0.04 1.79 1.62 3k77G1 LYS 41 HG2 -0.06 0.05 0.00 -0.04 1.46 1.41 3k77G1 LYS 41 HG3 -0.02 0.07 0.03 -0.04 1.46 1.50 3k77G1 LYS 41 HD2 -0.05 0.04 0.02 -0.04 1.69 1.66 3k77G1 LYS 41 HD3 -0.03 -0.02 0.02 -0.04 1.68 1.61 3k77G1 LYS 41 HE2 -0.12 -0.06 0.03 -0.04 2.99 2.80 3k77G1 LYS 41 HE3 -0.08 0.00 0.01 -0.04 2.99 2.89 3k77G1 THR 42 H 0.09 0.13 -0.10 -0.55 8.28 7.86 3k77G1 THR 42 HA 0.26 0.28 0.74 -0.75 4.39 4.92 3k77G1 THR 42 HB 0.08 0.09 0.08 -0.04 4.32 4.52 3k77G1 THR 42 HG23 0.01 -0.03 -0.24 -0.04 1.22 0.92 3k77G1 ILE 43 H 0.16 0.64 0.37 -0.55 8.25 8.87 3k77G1 ILE 43 HA 0.08 0.11 0.71 -0.75 4.18 4.32 3k77G1 ILE 43 HB 0.07 -0.04 0.11 -0.04 1.89 1.99 3k77G1 ILE 43 HG12 -0.24 0.04 -0.04 -0.04 1.49 1.21 3k77G1 ILE 43 HG13 -0.21 -0.03 -0.27 -0.04 1.21 0.66 3k77G1 ILE 43 HG23 -0.23 0.01 -0.26 -0.04 0.93 0.41 3k77G1 ILE 43 HD13 -1.25 0.01 -0.11 -0.04 0.88 -0.51 3k77G1 SER 44 H 0.27 0.11 0.28 -0.55 8.46 8.58 3k77G1 SER 44 HA 0.23 0.43 1.10 -0.75 4.49 5.51 3k77G1 SER 44 HB2 0.05 0.02 -0.34 -0.04 3.95 3.64 3k77G1 SER 44 HB3 0.02 -0.10 -0.04 -0.04 3.93 3.77 3k77G1 VAL 45 H -0.11 0.57 0.37 -0.55 8.24 8.52 3k77G1 VAL 45 HA -0.27 0.15 0.71 -0.75 4.13 3.97 3k77G1 VAL 45 HB -0.51 0.06 0.05 -0.04 2.12 1.67 3k77G1 VAL 45 HG13 -1.40 -0.03 -0.02 -0.04 0.97 -0.52 3k77G1 VAL 45 HG23 -0.59 0.00 -0.01 -0.04 0.95 0.32 3k77G1 VAL 46 H -0.20 0.55 0.28 -0.55 8.24 8.32 3k77G1 VAL 46 HA -0.19 0.36 1.11 -0.75 4.13 4.65 3k77G1 VAL 46 HB -0.11 -0.12 0.11 -0.04 2.12 1.96 3k77G1 VAL 46 HG13 -0.02 0.00 -0.24 -0.04 0.97 0.68 3k77G1 VAL 46 HG23 -0.24 -0.00 -0.19 -0.04 0.95 0.47 3k77G1 LEU 47 H -0.15 0.85 0.37 -0.55 8.37 8.89 3k77G1 LEU 47 HA -0.20 0.14 1.12 -0.75 4.35 4.65 3k77G1 LEU 47 HB2 -0.14 -0.01 0.04 -0.04 1.64 1.49 3k77G1 LEU 47 HB3 -0.11 0.07 -0.06 -0.04 1.64 1.50 3k77G1 LEU 47 HG -0.17 -0.07 -0.27 -0.04 1.64 1.10 3k77G1 LEU 47 HD13 0.01 0.02 -0.17 -0.04 0.93 0.75 3k77G1 LEU 47 HD23 -0.18 0.01 -0.18 -0.04 0.89 0.50 3k77G1 GLN 48 H -0.27 0.83 0.37 -0.55 8.47 8.86 3k77G1 GLN 48 HA -0.09 0.22 1.04 -0.75 4.36 4.78 3k77G1 GLN 48 HB2 -0.24 -0.05 0.03 -0.04 2.15 1.85 3k77G1 GLN 48 HB3 -0.36 -0.10 0.18 -0.04 2.02 1.70 3k77G1 GLN 48 HG2 0.18 -0.07 -0.03 -0.04 2.40 2.44 3k77G1 GLN 48 HG3 0.05 0.16 -0.22 -0.04 2.39 2.33 3k77G1 GLN 48 HE21 0.03 -0.27 0.02 -0.04 6.97 6.71 3k77G1 GLN 48 HE22 0.02 0.72 0.09 -0.04 7.69 8.49 3k77G1 LEU 49 H -0.04 0.61 0.21 -0.55 8.37 8.61 3k77G1 LEU 49 HA -0.02 0.09 0.77 -0.75 4.35 4.43 3k77G1 LEU 49 HB2 0.01 0.08 0.08 -0.04 1.64 1.76 3k77G1 LEU 49 HB3 -0.01 0.03 0.18 -0.04 1.64 1.80 3k77G1 LEU 49 HG -0.03 -0.14 -0.30 -0.04 1.64 1.12 3k77G1 LEU 49 HD13 -0.00 0.04 -0.03 -0.04 0.93 0.90 3k77G1 LEU 49 HD23 -0.18 -0.03 -0.29 -0.04 0.89 0.36 3k77G1 GLU 50 H 0.01 0.52 0.27 -0.55 8.60 8.85 3k77G1 GLU 50 HA 0.03 0.05 0.49 -0.75 4.29 4.10 3k77G1 GLU 50 HB2 0.02 0.01 0.12 -0.04 2.09 2.20 3k77G1 GLU 50 HB3 0.02 -0.00 -0.01 -0.04 1.99 1.95 3k77G1 GLU 50 HG2 0.02 -0.00 -0.02 -0.04 2.34 2.30 3k77G1 GLU 50 HG3 0.02 -0.03 -0.28 -0.04 2.34 2.02 3k77G1 LYS 51 H 0.02 0.18 0.01 -0.55 8.42 8.07 3k77G1 LYS 51 HA 0.01 0.14 0.64 -0.75 4.32 4.36 3k77G1 LYS 51 HB2 0.01 0.15 -0.00 -0.04 1.87 1.98 3k77G1 LYS 51 HB3 0.01 0.02 0.09 -0.04 1.79 1.87 3k77G1 LYS 51 HG2 0.01 0.02 -0.15 -0.04 1.46 1.30 3k77G1 LYS 51 HG3 0.02 -0.14 -0.03 -0.04 1.46 1.27 3k77G1 LYS 51 HD2 0.02 -0.02 -0.03 -0.04 1.69 1.62 3k77G1 LYS 51 HD3 0.02 0.00 -0.07 -0.04 1.68 1.59 3k77G1 LYS 51 HE2 0.01 0.13 -0.02 -0.04 2.99 3.07 3k77G1 LYS 51 HE3 0.01 -0.04 -0.01 -0.04 2.99 2.92 3k77G1 GLU 52 H 0.00 0.09 0.11 -0.55 8.60 8.25 3k77G1 GLU 52 HA 0.03 0.21 0.51 -0.75 4.29 4.29 3k77G1 GLU 52 HB2 -0.01 -0.05 0.08 -0.04 2.09 2.06 3k77G1 GLU 52 HB3 -0.03 0.01 -0.04 -0.04 1.99 1.89 3k77G1 GLU 52 HG2 -0.04 0.05 -0.37 -0.04 2.34 1.94 3k77G1 GLU 52 HG3 0.00 -0.13 -0.28 -0.04 2.34 1.89 3k77G1 GLU 53 H 0.05 0.81 0.47 -0.55 8.60 9.39 3k77G1 GLU 53 HA 0.02 0.11 0.84 -0.75 4.29 4.51 3k77G1 GLU 53 HB2 0.06 -0.02 -0.04 -0.04 2.09 2.05 3k77G1 GLU 53 HB3 0.07 0.06 0.04 -0.04 1.99 2.12 3k77G1 GLU 53 HG2 0.03 0.16 -0.18 -0.04 2.34 2.30 3k77G1 GLU 53 HG3 0.03 0.08 -0.52 -0.04 2.34 1.89 3k77G1 GLN 54 H 0.05 0.15 0.19 -0.55 8.47 8.32 3k77G1 GLN 54 HA 0.13 0.26 0.97 -0.75 4.36 4.97 3k77G1 GLN 54 HB2 0.03 -0.02 0.00 -0.04 2.15 2.12 3k77G1 GLN 54 HB3 0.07 -0.09 0.17 -0.04 2.02 2.13 3k77G1 GLN 54 HG2 0.14 -0.07 -0.36 -0.04 2.40 2.06 3k77G1 GLN 54 HG3 0.12 0.28 -0.03 -0.04 2.39 2.72 3k77G1 GLN 54 HE21 0.07 -0.15 0.05 -0.04 6.97 6.90 3k77G1 GLN 54 HE22 0.10 0.42 0.12 -0.04 7.69 8.28 3k77G1 ILE 55 H 0.24 0.26 0.17 -0.55 8.25 8.36 3k77G1 ILE 55 HA 0.21 0.17 0.78 -0.75 4.18 4.58 3k77G1 ILE 55 HB 0.19 0.01 0.07 -0.04 1.89 2.13 3k77G1 ILE 55 HG12 0.14 -0.03 -0.13 -0.04 1.49 1.43 3k77G1 ILE 55 HG13 0.18 0.00 -0.21 -0.04 1.21 1.14 3k77G1 ILE 55 HG23 0.29 -0.02 -0.16 -0.04 0.93 0.99 3k77G1 ILE 55 HD13 -0.00 -0.01 -0.08 -0.04 0.88 0.74 3k77G1 HIS 56 H 0.30 0.81 0.43 -0.55 8.41 9.41 3k77G1 HIS 56 HA 0.11 0.13 0.66 -0.75 4.63 4.78 3k77G1 HIS 56 HB2 0.10 -0.03 -0.31 -0.04 3.26 2.98 3k77G1 HIS 56 HB3 0.14 0.10 -0.28 -0.04 3.20 3.11 3k77G1 HIS 56 HD2 0.05 -0.02 -0.20 -0.04 6.97 6.74 3k77G1 HIS 56 HE1 0.04 -0.03 0.03 -0.04 7.75 7.75 3k77G1 SER 57 H 0.30 0.27 0.25 -0.55 8.46 8.74 3k77G1 SER 57 HA 0.13 0.35 0.86 -0.75 4.49 5.08 3k77G1 SER 57 HB2 0.14 0.00 -0.15 -0.04 3.95 3.90 3k77G1 SER 57 HB3 0.28 -0.03 -0.12 -0.04 3.93 4.02 3k77G1 VAL 58 H 0.21 0.49 0.23 -0.55 8.24 8.62 3k77G1 VAL 58 HA -0.01 0.33 1.05 -0.75 4.13 4.75 3k77G1 VAL 58 HB 0.19 -0.02 0.09 -0.04 2.12 2.34 3k77G1 VAL 58 HG13 -0.16 -0.01 -0.19 -0.04 0.97 0.57 3k77G1 VAL 58 HG23 0.23 -0.01 -0.28 -0.04 0.95 0.85 3k77G1 ASP 59 H -0.00 0.66 0.32 -0.55 8.40 8.83 3k77G1 ASP 59 HA 0.14 0.23 1.08 -0.75 4.63 5.32 3k77G1 ASP 59 HB2 0.28 -0.10 0.02 -0.04 2.71 2.88 3k77G1 ASP 59 HB3 0.23 0.03 -0.07 -0.04 2.70 2.85 3k77G1 ILE 60 H 0.13 0.69 0.26 -0.55 8.25 8.78 3k77G1 ILE 60 HA -0.21 0.21 1.00 -0.75 4.18 4.42 3k77G1 ILE 60 HB 0.51 -0.02 0.14 -0.04 1.89 2.48 3k77G1 ILE 60 HG12 0.21 -0.12 -0.55 -0.04 1.49 1.00 3k77G1 ILE 60 HG13 0.54 0.04 -0.13 -0.04 1.21 1.62 3k77G1 ILE 60 HG23 -0.33 -0.00 -0.18 -0.04 0.93 0.38 3k77G1 ILE 60 HD13 -0.04 -0.00 -0.16 -0.04 0.88 0.64 3k77G1 GLY 61 H -0.82 0.62 0.19 -0.55 8.43 7.87 3k77G1 GLY 61 HA2 -0.27 0.14 0.91 -0.51 4.01 4.28 3k77G1 GLY 61 HA3 -0.95 -0.04 0.37 -0.51 4.01 2.88 3k77G1 ASN 62 H -0.01 0.60 0.02 -0.55 8.53 8.60 3k77G1 ASN 62 HA -0.22 0.02 0.42 -0.75 4.76 4.23 3k77G1 ASN 62 HB2 0.01 0.04 0.07 -0.04 2.88 2.95 3k77G1 ASN 62 HB3 0.06 -0.02 -0.06 -0.04 2.79 2.73 3k77G1 ASN 62 HD21 -0.01 0.22 0.09 -0.04 7.03 7.29 3k77G1 ASN 62 HD22 0.07 0.01 -0.06 -0.04 7.74 7.72 3k77G1 ASP 63 H -0.08 0.06 0.17 -0.55 8.40 8.00 3k77G1 ASP 63 HA -0.03 0.11 0.26 -0.75 4.63 4.22 3k77G1 ASP 63 HB2 -0.04 0.12 -0.47 -0.04 2.71 2.28 3k77G1 ASP 63 HB3 -0.09 -0.09 -0.62 -0.04 2.70 1.86 3k77G1 GLY 64 H -0.02 0.48 0.23 -0.55 8.43 8.57 3k77G1 GLY 64 HA2 -0.01 0.03 0.30 -0.51 4.01 3.82 3k77G1 GLY 64 HA3 0.03 0.19 0.72 -0.51 4.01 4.44 3k77G1 SER 65 H -0.03 0.01 -0.03 -0.55 8.46 7.87 3k77G1 SER 65 HA -0.28 0.14 0.65 -0.75 4.49 4.25 3k77G1 SER 65 HB2 -0.12 -0.03 -0.00 -0.04 3.95 3.76 3k77G1 SER 65 HB3 -0.06 0.07 0.11 -0.04 3.93 4.01 3k77G1 ALA 66 H -0.20 0.63 0.51 -0.55 8.40 8.80 3k77G1 ALA 66 HA -0.13 0.09 0.85 -0.75 4.34 4.39 3k77G1 ALA 66 HB3 -0.10 0.01 0.11 -0.04 1.41 1.38 3k77G1 PHE 67 H 0.03 0.38 0.35 -0.55 8.34 8.54 3k77G1 PHE 67 HA 0.16 0.34 0.98 -0.75 4.62 5.34 3k77G1 PHE 67 HB2 -0.01 -0.09 0.05 -0.04 3.15 3.05 3k77G1 PHE 67 HB3 0.04 0.01 -0.08 -0.04 3.06 2.99 3k77G1 PHE 67 HD2 0.01 -0.00 -0.21 -0.04 7.28 7.04 3k77G1 PHE 67 HE2 0.05 -0.02 -0.07 -0.04 7.38 7.30 3k77G1 PHE 67 HZ 0.19 -0.02 -0.04 -0.04 7.32 7.41 3k77G1 VAL 68 H 0.30 0.66 0.32 -0.55 8.24 8.96 3k77G1 VAL 68 HA 0.04 0.28 1.00 -0.75 4.13 4.69 3k77G1 VAL 68 HB -0.12 0.02 0.02 -0.04 2.12 2.00 3k77G1 VAL 68 HG13 -0.08 -0.01 -0.19 -0.04 0.97 0.65 3k77G1 VAL 68 HG23 -0.45 -0.02 -0.28 -0.04 0.95 0.17 3k77G1 GLU 69 H 0.03 0.80 0.38 -0.55 8.60 9.27 3k77G1 GLU 69 HA -0.02 0.31 0.88 -0.75 4.29 4.71 3k77G1 GLU 69 HB2 -0.00 -0.07 -0.05 -0.04 2.09 1.92 3k77G1 GLU 69 HB3 -0.01 -0.05 0.09 -0.04 1.99 1.99 3k77G1 GLU 69 HG2 -0.04 -0.00 -0.31 -0.04 2.34 1.95 3k77G1 GLU 69 HG3 -0.03 0.12 0.05 -0.04 2.34 2.43 3k77G1 VAL 70 H -0.05 0.62 0.28 -0.55 8.24 8.54 3k77G1 VAL 70 HA -0.02 0.35 1.24 -0.75 4.13 4.94 3k77G1 VAL 70 HB -0.02 -0.08 0.15 -0.04 2.12 2.14 3k77G1 VAL 70 HG13 0.10 -0.01 -0.16 -0.04 0.97 0.87 3k77G1 VAL 70 HG23 0.06 0.00 -0.18 -0.04 0.95 0.79 3k77G1 LEU 71 H -0.10 0.85 0.42 -0.55 8.37 8.99 3k77G1 LEU 71 HA -0.13 -0.03 1.17 -0.75 4.35 4.60 3k77G1 LEU 71 HB2 -0.15 -0.09 -0.00 -0.04 1.64 1.36 3k77G1 LEU 71 HB3 -0.04 0.17 -0.09 -0.04 1.64 1.64 3k77G1 LEU 71 HG -0.07 -0.05 -0.24 -0.04 1.64 1.25 3k77G1 LEU 71 HD13 -0.08 -0.02 -0.26 -0.04 0.93 0.53 3k77G1 LEU 71 HD23 -0.03 0.01 -0.28 -0.04 0.89 0.56 3k77G1 VAL 72 H -0.34 0.77 0.34 -0.55 8.24 8.46 3k77G1 VAL 72 HA -0.28 0.21 1.09 -0.75 4.13 4.39 3k77G1 VAL 72 HB -1.85 0.05 -0.00 -0.04 2.12 0.28 3k77G1 VAL 72 HG13 -0.36 0.01 -0.15 -0.04 0.97 0.42 3k77G1 VAL 72 HG23 -1.06 -0.01 -0.09 -0.04 0.95 -0.25 3k77G1 GLY 73 H -0.10 0.55 0.29 -0.55 8.43 8.63 3k77G1 GLY 73 HA2 -0.15 0.23 0.81 -0.51 4.01 4.39 3k77G1 GLY 73 HA3 -0.51 0.02 0.18 -0.51 4.01 3.18 3k77G1 SER 74 H -0.07 0.35 0.18 -0.55 8.46 8.38 3k77G1 SER 74 HA 0.12 -0.03 1.00 -0.75 4.49 4.82 3k77G1 SER 74 HB2 0.13 0.07 0.01 -0.04 3.95 4.13 3k77G1 SER 74 HB3 0.05 0.19 0.12 -0.04 3.93 4.24 3k77G1 SER 75 H 0.03 0.11 0.10 -0.55 8.46 8.16 3k77G1 SER 75 HA 0.01 0.14 0.52 -0.75 4.49 4.41 3k77G1 SER 75 HB2 0.03 0.01 0.04 -0.04 3.95 3.98 3k77G1 SER 75 HB3 0.03 0.03 -0.01 -0.04 3.93 3.94 3k77G1 ALA 76 H 0.00 -0.06 -0.14 -0.55 8.40 7.66 3k77G1 ALA 76 HA -0.00 0.03 0.53 -0.75 4.34 4.14 3k77G1 ALA 76 HB3 -0.01 0.01 0.05 -0.04 1.41 1.42 3k77G1 GLY 77 H -0.01 0.08 0.18 -0.55 8.43 8.14 3k77G1 GLY 77 HA2 -0.01 -0.04 0.32 -0.51 4.01 3.77 3k77G1 GLY 77 HA3 -0.01 0.07 0.49 -0.51 4.01 4.05 3k77G1 GLY 78 H -0.00 0.10 -0.16 -0.55 8.43 7.82 3k77G1 GLY 78 HA2 -0.00 0.02 0.24 -0.51 4.01 3.76 3k77G1 GLY 78 HA3 -0.00 0.01 0.38 -0.51 4.01 3.88 3k77G1 ALA 79 H -0.00 0.14 0.01 -0.55 8.40 8.00 3k77G1 ALA 79 HA -0.12 0.14 0.62 -0.75 4.34 4.22 3k77G1 ALA 79 HB3 -0.16 0.07 -0.08 -0.04 1.41 1.20 3k77G1 GLY 80 H -0.06 0.17 0.00 -0.55 8.43 8.00 3k77G1 GLY 80 HA2 0.04 0.18 0.62 -0.51 4.01 4.35 3k77G1 GLY 80 HA3 0.02 0.03 0.26 -0.51 4.01 3.80 3k77G1 GLU 81 H 0.05 0.17 0.12 -0.55 8.60 8.39 3k77G1 GLU 81 HA 0.11 0.13 0.51 -0.75 4.29 4.28 3k77G1 GLU 81 HB2 0.03 -0.06 0.15 -0.04 2.09 2.17 3k77G1 GLU 81 HB3 0.03 0.06 0.01 -0.04 1.99 2.06 3k77G1 GLU 81 HG2 0.04 -0.03 0.08 -0.04 2.34 2.38 3k77G1 GLU 81 HG3 0.02 0.04 0.04 -0.04 2.34 2.39 3k77G1 GLN 82 H 0.03 0.08 -0.06 -0.55 8.47 7.97 3k77G1 GLN 82 HA 0.03 0.17 0.41 -0.75 4.36 4.22 3k77G1 GLN 82 HB2 0.01 -0.02 0.02 -0.04 2.15 2.12 3k77G1 GLN 82 HB3 0.01 0.06 0.14 -0.04 2.02 2.19 3k77G1 GLN 82 HG2 0.02 -0.10 0.01 -0.04 2.40 2.28 3k77G1 GLN 82 HG3 0.01 0.02 0.02 -0.04 2.39 2.40 3k77G1 GLN 82 HE21 0.01 0.02 -0.03 -0.04 6.97 6.93 3k77G1 GLN 82 HE22 0.01 -0.02 -0.03 -0.04 7.69 7.61 3k77G1 ASP 83 H 0.05 0.25 -1.32 -0.55 8.40 6.83 3k77G1 ASP 83 HA -0.03 0.19 0.70 -0.75 4.63 4.74 3k77G1 ASP 83 HB2 -0.06 -0.29 0.01 -0.04 2.71 2.33 3k77G1 ASP 83 HB3 -0.30 0.11 -0.05 -0.04 2.70 2.42 3k77G1 TYR 84 H 0.14 0.24 -0.04 -0.55 8.29 8.07 3k77G1 TYR 84 HA -0.14 0.17 0.69 -0.75 4.56 4.53 3k77G1 TYR 84 HB2 -0.08 0.03 0.05 -0.04 3.06 3.03 3k77G1 TYR 84 HB3 -0.14 -0.02 -0.15 -0.04 2.98 2.63 3k77G1 TYR 84 HD2 -0.11 0.08 -0.29 -0.04 7.15 6.78 3k77G1 TYR 84 HE2 -0.07 -0.02 -0.31 -0.04 6.85 6.42 3k77G1 GLU 85 H -0.29 0.63 0.38 -0.55 8.60 8.78 3k77G1 GLU 85 HA -0.05 0.08 0.66 -0.75 4.29 4.23 3k77G1 GLU 85 HB2 -0.24 0.09 0.15 -0.04 2.09 2.05 3k77G1 GLU 85 HB3 -0.45 -0.06 -0.01 -0.04 1.99 1.42 3k77G1 GLU 85 HG2 0.09 -0.04 -0.02 -0.04 2.34 2.33 3k77G1 GLU 85 HG3 0.00 -0.06 0.09 -0.04 2.34 2.34 3k77G1 VAL 86 H -0.05 0.14 0.13 -0.55 8.24 7.91 3k77G1 VAL 86 HA -0.08 0.11 0.87 -0.75 4.13 4.27 3k77G1 VAL 86 HB -0.03 -0.03 0.10 -0.04 2.12 2.12 3k77G1 VAL 86 HG13 -0.04 0.00 -0.30 -0.04 0.97 0.59 3k77G1 VAL 86 HG23 -0.03 0.01 -0.05 -0.04 0.95 0.84 3k77G1 LEU 87 H -0.10 0.52 0.40 -0.55 8.37 8.64 3k77G1 LEU 87 HA -0.04 0.13 0.93 -0.75 4.35 4.61 3k77G1 LEU 87 HB2 -0.18 -0.02 -0.11 -0.04 1.64 1.28 3k77G1 LEU 87 HB3 -0.07 0.00 -0.05 -0.04 1.64 1.48 3k77G1 LEU 87 HG 0.03 -0.01 -0.25 -0.04 1.64 1.36 3k77G1 LEU 87 HD13 0.07 0.04 -0.13 -0.04 0.93 0.87 3k77G1 LEU 87 HD23 0.06 0.00 -0.16 -0.04 0.89 0.75 3k77G1 LEU 88 H -0.05 0.47 0.27 -0.55 8.37 8.50 3k77G1 LEU 88 HA -0.07 0.20 1.03 -0.75 4.35 4.76 3k77G1 LEU 88 HB2 -0.13 0.03 0.00 -0.04 1.64 1.51 3k77G1 LEU 88 HB3 -0.12 -0.14 0.20 -0.04 1.64 1.55 3k77G1 LEU 88 HG -0.25 0.24 -0.29 -0.04 1.64 1.30 3k77G1 LEU 88 HD13 -0.38 -0.01 -0.00 -0.04 0.93 0.49 3k77G1 LEU 88 HD23 -0.73 -0.03 -0.09 -0.04 0.89 -0.00 3k77G1 VAL 89 H -0.04 0.19 0.04 -0.55 8.24 7.88 3k77G1 VAL 89 HA -0.03 -0.03 0.37 -0.75 4.13 3.68 3k77G1 VAL 89 HB -0.01 -0.02 0.07 -0.04 2.12 2.12 3k77G1 VAL 89 HG13 0.00 0.06 -0.10 -0.04 0.97 0.89 3k77G1 VAL 89 HG23 -0.01 0.01 0.04 -0.04 0.95 0.94 3k77G1 THR 90 H -0.02 0.02 0.14 -0.55 8.28 7.87 3k77G1 THR 90 HA 0.04 0.09 0.26 -0.75 4.39 4.02 3k77G1 THR 90 HB -0.04 -0.03 0.12 -0.04 4.32 4.32 3k77G1 THR 90 HG23 -0.04 -0.02 -0.24 -0.04 1.22 0.89 3k77G1 SER 91 H 0.15 0.59 0.39 -0.55 8.46 9.04 3k77G1 SER 91 HA 0.14 0.11 1.01 -0.75 4.49 5.00 3k77G1 SER 91 HB2 0.16 -0.02 0.10 -0.04 3.95 4.15 3k77G1 SER 91 HB3 0.14 -0.02 0.07 -0.04 3.93 4.08 3k77G1 SER 92 H 0.11 0.12 0.18 -0.55 8.46 8.34 3k77G1 SER 92 HA 0.02 0.24 0.76 -0.75 4.49 4.76 3k77G1 SER 92 HB2 0.11 -0.02 0.11 -0.04 3.95 4.11 3k77G1 SER 92 HB3 -0.03 -0.02 0.05 -0.04 3.93 3.90 3k77G1 PHE 93 H 0.04 0.54 0.37 -0.55 8.34 8.74 3k77G1 PHE 93 HA -0.02 0.14 0.83 -0.75 4.62 4.82 3k77G1 PHE 93 HB2 -0.05 0.05 -0.17 -0.04 3.15 2.93 3k77G1 PHE 93 HB3 -0.03 -0.01 0.03 -0.04 3.06 3.00 3k77G1 PHE 93 HD2 0.02 0.09 -0.23 -0.04 7.28 7.13 3k77G1 PHE 93 HE2 0.07 0.03 -0.05 -0.04 7.38 7.38 3k77G1 PHE 93 HZ 0.38 -0.01 -0.08 -0.04 7.32 7.56 3k77G1 MET 94 H -0.10 0.17 0.28 -0.55 8.47 8.28 3k77G1 MET 94 HA -0.05 0.08 0.81 -0.75 4.52 4.60 3k77G1 MET 94 HB2 -0.01 0.23 -0.24 -0.04 2.15 2.09 3k77G1 MET 94 HB3 -0.08 -0.12 0.01 -0.04 2.03 1.80 3k77G1 MET 94 HG2 -0.05 -0.14 -0.16 -0.04 2.63 2.24 3k77G1 MET 94 HG3 -0.03 0.18 0.02 -0.04 2.56 2.70 3k77G1 MET 94 HE3 -0.02 -0.01 -0.45 -0.04 2.10 1.57 3k77G1 SER 95 H -0.10 0.12 0.16 -0.55 8.46 8.09 3k77G1 SER 95 HA -0.23 0.22 0.68 -0.75 4.49 4.41 3k77G1 SER 95 HB2 -0.15 0.07 0.19 -0.04 3.95 4.01 3k77G1 SER 95 HB3 -0.11 0.09 0.12 -0.04 3.93 3.99 3k77G1 PRO 96 HA -0.67 0.11 0.55 -0.51 4.44 3.92 3k77G1 PRO 96 HB2 -0.28 0.00 0.10 -0.04 2.28 2.06 3k77G1 PRO 96 HB3 -0.50 0.10 0.10 -0.04 2.02 1.69 3k77G1 PRO 96 HG2 -0.36 0.07 0.11 -0.04 2.03 1.81 3k77G1 PRO 96 HG3 -1.38 0.09 0.09 -0.04 2.03 0.79 3k77G1 PRO 96 HD2 -0.28 0.08 0.26 -0.04 3.68 3.70 3k77G1 PRO 96 HD3 -0.46 0.22 0.22 -0.04 3.65 3.58 3k77G1 SER 97 H -0.17 0.14 -0.06 -0.55 8.46 7.82 3k77G1 SER 97 HA -0.07 0.14 0.33 -0.75 4.49 4.14 3k77G1 SER 97 HB2 -0.07 -0.01 0.01 -0.04 3.95 3.84 3k77G1 SER 97 HB3 -0.05 0.08 0.04 -0.04 3.93 3.95 3k77G1 GLU 98 H -0.09 0.01 -0.21 -0.55 8.60 7.76 3k77G1 GLU 98 HA -0.04 0.00 0.46 -0.75 4.29 3.96 3k77G1 GLU 98 HB2 -0.07 -0.07 0.12 -0.04 2.09 2.03 3k77G1 GLU 98 HB3 -0.04 0.51 0.04 -0.04 1.99 2.46 3k77G1 GLU 98 HG2 -0.04 0.01 -0.01 -0.04 2.34 2.26 3k77G1 GLU 98 HG3 -0.06 -0.13 0.05 -0.04 2.34 2.16 3k77G1 SER 99 H -0.08 0.55 -0.28 -0.55 8.46 8.10 3k77G1 SER 99 HA -0.02 0.08 0.29 -0.75 4.49 4.08 3k77G1 SER 99 HB2 0.04 0.04 0.12 -0.04 3.95 4.11 3k77G1 SER 99 HB3 0.06 -0.10 -0.08 -0.04 3.93 3.78 3k77G1 ARG 100 H -0.03 0.48 -0.28 -0.55 8.46 8.08 3k77G1 ARG 100 HA 0.01 0.04 0.40 -0.75 4.34 4.03 3k77G1 ARG 100 HB2 -0.02 0.03 0.18 -0.04 1.90 2.04 3k77G1 ARG 100 HB3 -0.01 -0.06 -0.01 -0.04 1.80 1.69 3k77G1 ARG 100 HG2 0.03 0.06 0.13 -0.04 1.67 1.85 3k77G1 ARG 100 HG3 0.03 0.05 0.07 -0.04 1.67 1.78 3k77G1 ARG 100 HD2 0.00 -0.03 0.02 -0.04 3.22 3.17 3k77G1 ARG 100 HD3 0.02 -0.02 0.03 -0.04 3.22 3.22 3k77G1 SER 101 H -0.02 0.34 -0.15 -0.55 8.46 8.07 3k77G1 SER 101 HA -0.01 0.14 0.71 -0.75 4.49 4.57 3k77G1 SER 101 HB2 -0.01 -0.04 0.08 -0.04 3.95 3.93 3k77G1 SER 101 HB3 -0.02 -0.03 0.05 -0.04 3.93 3.90 3k77G1 GLY 102 H -0.02 0.51 -0.17 -0.55 8.43 8.21 3k77G1 GLY 102 HA2 -0.01 0.04 0.22 -0.51 4.01 3.74 3k77G1 GLY 102 HA3 -0.01 0.06 0.50 -0.51 4.01 4.04 3k77G1 SER 103 H -0.02 0.17 -0.03 -0.55 8.46 8.03 3k77G1 SER 103 HA -0.01 0.10 0.58 -0.75 4.49 4.41 3k77G1 SER 103 HB2 -0.03 -0.09 0.02 -0.04 3.95 3.81 3k77G1 SER 103 HB3 -0.02 -0.01 0.01 -0.04 3.93 3.87 3k77G1 ASN 104 H -0.01 0.12 0.14 -0.55 8.53 8.24 3k77G1 ASN 104 HA 0.00 -0.02 0.37 -0.75 4.76 4.35 3k77G1 ASN 104 HB2 -0.02 0.12 -0.02 -0.04 2.88 2.92 3k77G1 ASN 104 HB3 -0.00 -0.00 0.22 -0.04 2.79 2.96 3k77G1 ASN 104 HD21 -0.01 0.01 0.01 -0.04 7.03 7.00 3k77G1 ASN 104 HD22 -0.00 -0.01 0.04 -0.04 7.74 7.73 3k77G1 PRO 105 HA 0.00 0.20 0.52 -0.51 4.44 4.65 3k77G1 PRO 105 HB2 -0.01 0.01 -0.17 -0.04 2.28 2.07 3k77G1 PRO 105 HB3 -0.01 0.05 -0.04 -0.04 2.02 1.98 3k77G1 PRO 105 HG2 -0.01 0.04 -0.03 -0.04 2.03 2.00 3k77G1 PRO 105 HG3 -0.01 0.31 -0.21 -0.04 2.03 2.08 3k77G1 PRO 105 HD2 0.00 0.05 0.11 -0.04 3.68 3.79 3k77G1 PRO 105 HD3 -0.00 -0.02 0.06 -0.04 3.65 3.65 3k77G1 ASN 106 H 0.02 0.04 -0.27 -0.55 8.53 7.78 3k77G1 ASN 106 HA 0.02 0.37 0.39 -0.75 4.76 4.79 3k77G1 ASN 106 HB2 0.03 -0.05 -0.02 -0.04 2.88 2.80 3k77G1 ASN 106 HB3 0.05 0.03 0.08 -0.04 2.79 2.91 3k77G1 ASN 106 HD21 -0.00 0.00 -0.16 -0.04 7.03 6.83 3k77G1 ASN 106 HD22 0.01 0.24 -0.13 -0.04 7.74 7.82 3k77G1 ARG 107 H 0.05 0.14 -0.37 -0.55 8.46 7.72 3k77G1 ARG 107 HA 0.05 -0.03 0.43 -0.75 4.34 4.03 3k77G1 ARG 107 HB2 0.04 0.03 0.10 -0.04 1.90 2.03 3k77G1 ARG 107 HB3 0.15 0.07 0.10 -0.04 1.80 2.08 3k77G1 ARG 107 HG2 -0.01 0.01 -0.18 -0.04 1.67 1.45 3k77G1 ARG 107 HG3 -0.00 -0.05 0.04 -0.04 1.67 1.61 3k77G1 ARG 107 HD2 -0.03 0.24 0.06 -0.04 3.22 3.45 3k77G1 ARG 107 HD3 -0.08 -0.05 -0.02 -0.04 3.22 3.03 3k77G1 VAL 108 H 0.06 0.11 0.26 -0.55 8.24 8.12 3k77G1 VAL 108 HA 0.12 0.34 1.30 -0.75 4.13 5.13 3k77G1 VAL 108 HB 0.08 -0.03 0.13 -0.04 2.12 2.26 3k77G1 VAL 108 HG13 0.13 0.03 0.11 -0.04 0.97 1.20 3k77G1 VAL 108 HG23 0.16 -0.02 -0.23 -0.04 0.95 0.81 3k77G1 ARG 109 H 0.17 0.65 0.35 -0.55 8.46 9.07 3k77G1 ARG 109 HA -0.18 0.12 0.99 -0.75 4.34 4.51 3k77G1 ARG 109 HB2 -0.10 0.01 0.05 -0.04 1.90 1.82 3k77G1 ARG 109 HB3 -0.69 0.05 -0.03 -0.04 1.80 1.08 3k77G1 ARG 109 HG2 -0.25 0.03 -0.15 -0.04 1.67 1.26 3k77G1 ARG 109 HG3 -0.27 -0.02 -0.36 -0.04 1.67 0.97 3k77G1 ARG 109 HD2 -0.46 -0.00 -0.01 -0.04 3.22 2.71 3k77G1 ARG 109 HD3 -1.21 0.05 -0.05 -0.04 3.22 1.97 3k77G1 MET 110 H -0.31 0.18 0.21 -0.55 8.47 8.00 3k77G1 MET 110 HA -0.05 0.19 0.91 -0.75 4.52 4.81 3k77G1 MET 110 HB2 -0.05 -0.01 0.02 -0.04 2.15 2.07 3k77G1 MET 110 HB3 -0.12 -0.01 0.06 -0.04 2.03 1.91 3k77G1 MET 110 HG2 0.02 -0.01 -0.13 -0.04 2.63 2.48 3k77G1 MET 110 HG3 0.05 -0.01 -0.09 -0.04 2.56 2.47 3k77G1 MET 110 HE3 -0.03 -0.01 -0.12 -0.04 2.10 1.90 3k77G1 PHE 111 H 0.14 0.54 0.24 -0.55 8.34 8.71 3k77G1 PHE 111 HA 0.01 0.10 0.98 -0.75 4.62 4.95 3k77G1 PHE 111 HB2 0.05 -0.02 0.19 -0.04 3.15 3.33 3k77G1 PHE 111 HB3 0.03 0.03 -0.03 -0.04 3.06 3.05 3k77G1 PHE 111 HD2 0.04 0.09 -0.05 -0.04 7.28 7.31 3k77G1 PHE 111 HE2 0.13 -0.01 -0.08 -0.04 7.38 7.38 3k77G1 PHE 111 HZ -0.23 0.02 -0.12 -0.04 7.32 6.95 3k77G1 GLY 112 H 0.04 0.11 0.10 -0.55 8.43 8.13 3k77G1 GLY 112 HA2 0.02 0.16 0.54 -0.51 4.01 4.21 3k77G1 GLY 112 HA3 -0.00 0.00 0.37 -0.51 4.01 3.87 3k77G1 PRO 113 HA -0.08 0.21 0.36 -0.51 4.44 4.42 3k77G1 PRO 113 HB2 -0.08 -0.03 0.01 -0.04 2.28 2.14 3k77G1 PRO 113 HB3 -0.18 0.09 0.15 -0.04 2.02 2.04 3k77G1 PRO 113 HG2 -0.22 -0.01 0.10 -0.04 2.03 1.86 3k77G1 PRO 113 HG3 -1.26 0.14 0.15 -0.04 2.03 1.02 3k77G1 PRO 113 HD2 -0.07 0.01 0.19 -0.04 3.68 3.76 3k77G1 PRO 113 HD3 -0.18 0.09 0.25 -0.04 3.65 3.78 3k77G1 ASP 114 H -0.01 0.01 -0.32 -0.55 8.40 7.53 3k77G1 ASP 114 HA 0.01 0.15 0.52 -0.75 4.63 4.57 3k77G1 ASP 114 HB2 0.02 0.02 0.07 -0.04 2.71 2.77 3k77G1 ASP 114 HB3 0.01 -0.01 0.06 -0.04 2.70 2.72 3k77G1 LYS 115 H 0.06 0.33 -0.22 -0.55 8.42 8.03 3k77G1 LYS 115 HA 0.07 0.15 0.75 -0.75 4.32 4.53 3k77G1 LYS 115 HB2 0.22 -0.00 0.04 -0.04 1.87 2.09 3k77G1 LYS 115 HB3 0.23 0.01 0.13 -0.04 1.79 2.12 3k77G1 LYS 115 HG2 0.06 0.04 -0.10 -0.04 1.46 1.42 3k77G1 LYS 115 HG3 0.06 -0.14 0.00 -0.04 1.46 1.34 3k77G1 LYS 115 HD2 -0.00 -0.02 0.04 -0.04 1.69 1.67 3k77G1 LYS 115 HD3 0.03 0.06 0.13 -0.04 1.68 1.86 3k77G1 LYS 115 HE2 0.22 0.03 0.05 -0.04 2.99 3.24 3k77G1 LYS 115 HE3 0.07 -0.01 0.03 -0.04 2.99 3.03 3k77G1 LEU 116 H 0.05 0.18 -0.27 -0.55 8.37 7.78 3k77G1 LEU 116 HA 0.02 0.10 0.82 -0.75 4.35 4.54 3k77G1 LEU 116 HB2 0.05 0.06 -0.08 -0.04 1.64 1.63 3k77G1 LEU 116 HB3 0.05 0.03 0.02 -0.04 1.64 1.69 3k77G1 LEU 116 HG 0.07 0.21 -0.19 -0.04 1.64 1.69 3k77G1 LEU 116 HD13 0.09 -0.01 -0.30 -0.04 0.93 0.66 3k77G1 LEU 116 HD23 0.08 -0.03 -0.23 -0.04 0.89 0.67 3k77G1 VAL 117 H 0.02 0.65 0.30 -0.55 8.24 8.65 3k77G1 VAL 117 HA 0.03 0.09 0.67 -0.75 4.13 4.16 3k77G1 VAL 117 HB 0.02 -0.07 0.13 -0.04 2.12 2.16 3k77G1 VAL 117 HG13 0.00 0.07 -0.03 -0.04 0.97 0.97 3k77G1 VAL 117 HG23 0.03 -0.07 0.14 -0.04 0.95 1.00 3k77G1 ARG 118 H 0.04 0.15 0.21 -0.55 8.46 8.30 3k77G1 ARG 118 HA 0.06 0.18 0.21 -0.75 4.34 4.04 3k77G1 ARG 118 HB2 0.04 -0.01 0.15 -0.04 1.90 2.03 3k77G1 ARG 118 HB3 0.04 -0.01 0.01 -0.04 1.80 1.80 3k77G1 ARG 118 HG2 0.04 -0.01 0.00 -0.04 1.67 1.66 3k77G1 ARG 118 HG3 0.04 0.19 -0.05 -0.04 1.67 1.80 3k77G1 ARG 118 HD2 0.03 -0.07 0.01 -0.04 3.22 3.15 3k77G1 ARG 118 HD3 0.02 0.00 -0.01 -0.04 3.22 3.19 3k77G1 ALA 119 H 0.06 0.05 -0.07 -0.55 8.40 7.89 3k77G1 ALA 119 HA 0.07 0.13 0.59 -0.75 4.34 4.38 3k77G1 ALA 119 HB3 0.06 0.00 0.08 -0.04 1.41 1.52 3k77G1 ALA 120 H 0.10 0.10 -0.11 -0.55 8.40 7.94 3k77G1 ALA 120 HA 0.42 0.07 0.49 -0.75 4.34 4.56 3k77G1 ALA 120 HB3 0.03 0.01 0.03 -0.04 1.41 1.43 3k77G1 ALA 121 H 0.12 0.43 -0.04 -0.55 8.40 8.36 3k77G1 ALA 121 HA 0.21 0.04 0.36 -0.75 4.34 4.20 3k77G1 ALA 121 HB3 0.09 -0.01 0.00 -0.04 1.41 1.45 3k77G1 GLU 122 H 0.14 0.14 -0.77 -0.55 8.60 7.56 3k77G1 GLU 122 HA 0.07 0.03 0.50 -0.75 4.29 4.14 3k77G1 GLU 122 HB2 0.07 0.33 0.23 -0.04 2.09 2.67 3k77G1 GLU 122 HB3 0.04 -0.02 0.03 -0.04 1.99 2.01 3k77G1 GLU 122 HG2 0.03 -0.08 0.03 -0.04 2.34 2.28 3k77G1 GLU 122 HG3 0.02 -0.04 0.07 -0.04 2.34 2.35 3k77G1 LYS 123 H 0.15 0.26 -0.21 -0.55 8.42 8.08 3k77G1 LYS 123 HA -0.16 0.08 0.53 -0.75 4.32 4.01 3k77G1 LYS 123 HB2 -0.58 0.06 0.03 -0.04 1.87 1.34 3k77G1 LYS 123 HB3 -0.62 -0.09 0.15 -0.04 1.79 1.19 3k77G1 LYS 123 HG2 -0.12 -0.05 -0.01 -0.04 1.46 1.24 3k77G1 LYS 123 HG3 0.03 0.08 0.06 -0.04 1.46 1.59 3k77G1 LYS 123 HD2 0.25 -0.00 0.03 -0.04 1.69 1.93 3k77G1 LYS 123 HD3 -0.14 -0.05 0.02 -0.04 1.68 1.46 3k77G1 LYS 123 HE2 0.04 -0.07 -0.00 -0.04 2.99 2.92 3k77G1 LYS 123 HE3 0.10 0.28 0.05 -0.04 2.99 3.38 3k77G1 ARG 124 H -0.50 0.09 0.15 -0.55 8.46 7.64 3k77G1 ARG 124 HA -0.17 0.29 0.74 -0.75 4.34 4.45 3k77G1 ARG 124 HB2 -0.23 -0.06 -0.04 -0.04 1.90 1.53 3k77G1 ARG 124 HB3 -0.11 -0.03 -0.24 -0.04 1.80 1.38 3k77G1 ARG 124 HG2 -0.08 0.09 -0.23 -0.04 1.67 1.41 3k77G1 ARG 124 HG3 -0.15 -0.02 -0.04 -0.04 1.67 1.43 3k77G1 ARG 124 HD2 -0.06 -0.00 -0.04 -0.04 3.22 3.08 3k77G1 ARG 124 HD3 -0.07 -0.02 -0.11 -0.04 3.22 2.98 3k77G1 TRP 125 H 0.10 0.74 0.37 -0.55 7.97 8.63 3k77G1 TRP 125 HA -0.03 0.11 0.87 -0.75 4.62 4.82 3k77G1 TRP 125 HB2 -0.04 0.04 0.07 -0.04 3.23 3.26 3k77G1 TRP 125 HB3 -0.04 0.11 0.28 -0.04 3.23 3.55 3k77G1 TRP 125 HD1 0.00 0.05 -0.05 -0.04 7.22 7.18 3k77G1 TRP 125 HE1 0.01 0.49 -0.06 -0.04 10.20 10.60 3k77G1 TRP 125 HE3 -0.05 -0.08 -0.27 -0.04 7.59 7.14 3k77G1 TRP 125 HZ2 0.00 0.00 0.03 -0.04 7.44 7.44 3k77G1 TRP 125 HZ3 -0.06 -0.00 -0.01 -0.04 7.13 7.01 3k77G1 TRP 125 HH2 -0.02 -0.02 -0.01 -0.04 7.19 7.10 3k77G1 ASP 126 H 0.21 0.23 0.42 -0.55 8.40 8.71 3k77G1 ASP 126 HA 0.05 0.25 0.77 -0.75 4.63 4.95 3k77G1 ASP 126 HB2 0.03 0.11 0.04 -0.04 2.71 2.84 3k77G1 ASP 126 HB3 0.03 -0.01 -0.16 -0.04 2.70 2.53 3k77G1 ARG 127 H 0.13 0.36 0.37 -0.55 8.46 8.77 3k77G1 ARG 127 HA -0.01 0.34 0.98 -0.75 4.34 4.88 3k77G1 ARG 127 HB2 0.07 -0.09 -0.42 -0.04 1.90 1.42 3k77G1 ARG 127 HB3 0.17 0.01 -0.17 -0.04 1.80 1.77 3k77G1 ARG 127 HG2 0.04 -0.16 -0.51 -0.04 1.67 1.00 3k77G1 ARG 127 HG3 0.03 0.08 -0.64 -0.04 1.67 1.09 3k77G1 ARG 127 HD2 0.03 -0.02 -0.18 -0.04 3.22 3.01 3k77G1 ARG 127 HD3 -0.02 0.11 -0.02 -0.04 3.22 3.26 3k77G1 VAL 128 H -0.08 0.49 0.24 -0.55 8.24 8.35 3k77G1 VAL 128 HA -0.15 0.23 1.05 -0.75 4.13 4.52 3k77G1 VAL 128 HB -0.31 -0.03 0.05 -0.04 2.12 1.79 3k77G1 VAL 128 HG13 -0.34 0.00 -0.22 -0.04 0.97 0.38 3k77G1 VAL 128 HG23 -0.51 -0.01 -0.25 -0.04 0.95 0.14 3k77G1 LYS 129 H -0.15 0.70 0.26 -0.55 8.42 8.67 3k77G1 LYS 129 HA -0.22 0.29 1.15 -0.75 4.32 4.78 3k77G1 LYS 129 HB2 -0.87 -0.04 -0.08 -0.04 1.87 0.83 3k77G1 LYS 129 HB3 -0.39 -0.06 0.06 -0.04 1.79 1.36 3k77G1 LYS 129 HG2 -0.23 -0.01 -0.32 -0.04 1.46 0.86 3k77G1 LYS 129 HG3 -0.31 0.01 -0.15 -0.04 1.46 0.97 3k77G1 LYS 129 HD2 -0.92 -0.00 -0.15 -0.04 1.69 0.58 3k77G1 LYS 129 HD3 -0.52 0.00 -0.13 -0.04 1.68 1.00 3k77G1 LYS 129 HE2 -0.16 -0.00 -0.16 -0.04 2.99 2.63 3k77G1 LYS 129 HE3 -0.20 -0.04 -0.17 -0.04 2.99 2.54 3k77G1 ILE 130 H -0.11 0.65 0.37 -0.55 8.25 8.61 3k77G1 ILE 130 HA 0.00 0.32 1.17 -0.75 4.18 4.92 3k77G1 ILE 130 HB 0.05 -0.06 0.13 -0.04 1.89 1.97 3k77G1 ILE 130 HG12 0.15 0.03 -0.13 -0.04 1.49 1.50 3k77G1 ILE 130 HG13 0.03 -0.08 -0.34 -0.04 1.21 0.78 3k77G1 ILE 130 HG23 0.11 0.01 -0.16 -0.04 0.93 0.85 3k77G1 ILE 130 HD13 0.16 0.00 -0.12 -0.04 0.88 0.88 3k77G1 VAL 131 H 0.02 0.81 0.35 -0.55 8.24 8.87 3k77G1 VAL 131 HA 0.11 0.26 1.14 -0.75 4.13 4.89 3k77G1 VAL 131 HB 0.00 -0.06 0.10 -0.04 2.12 2.13 3k77G1 VAL 131 HG13 0.03 0.01 -0.13 -0.04 0.97 0.83 3k77G1 VAL 131 HG23 -0.04 -0.01 -0.19 -0.04 0.95 0.66 3k77G1 CYS 132 H 0.15 0.64 0.36 -0.55 8.50 9.10 3k77G1 CYS 132 HA 0.08 0.30 1.14 -0.75 4.58 5.35 3k77G1 CYS 132 HB2 0.09 -0.06 0.01 -0.04 2.97 2.98 3k77G1 CYS 132 HB3 0.17 0.04 -0.02 -0.04 2.97 3.11 3k77G1 SER 133 H 0.07 0.64 0.41 -0.55 8.46 9.03 3k77G1 SER 133 HA 0.01 0.33 1.20 -0.75 4.49 5.27 3k77G1 SER 133 HB2 0.17 -0.10 0.08 -0.04 3.95 4.06 3k77G1 SER 133 HB3 -0.01 0.05 0.07 -0.04 3.93 4.00 3k77G1 GLN 134 H -0.37 0.77 0.20 -0.55 8.47 8.52 3k77G1 GLN 134 HA -0.33 -0.03 0.69 -0.75 4.36 3.94 3k77G1 GLN 134 HB2 -1.18 -0.00 0.06 -0.04 2.15 0.99 3k77G1 GLN 134 HB3 -1.37 0.09 0.16 -0.04 2.02 0.86 3k77G1 GLN 134 HG2 -0.32 0.15 0.09 -0.04 2.40 2.28 3k77G1 GLN 134 HG3 -0.26 0.14 0.13 -0.04 2.39 2.37 3k77G1 GLN 134 HE21 -0.05 -0.09 -0.09 -0.04 6.97 6.69 3k77G1 GLN 134 HE22 -0.18 0.60 0.12 -0.04 7.69 8.19 3k77G1 PRO 135 HA -0.19 0.15 0.54 -0.51 4.44 4.44 3k77G1 PRO 135 HB2 -0.58 0.03 -0.05 -0.04 2.28 1.64 3k77G1 PRO 135 HB3 -0.23 0.03 0.08 -0.04 2.02 1.86 3k77G1 PRO 135 HG2 -0.31 0.04 -0.01 -0.04 2.03 1.72 3k77G1 PRO 135 HG3 -0.16 0.05 -0.00 -0.04 2.03 1.88 3k77G1 PRO 135 HD2 -0.64 0.08 0.12 -0.04 3.68 3.20 3k77G1 PRO 135 HD3 -0.14 0.10 -0.15 -0.04 3.65 3.42 3k77G1 TYR 136 H -0.24 0.08 -0.17 -0.55 8.29 7.41 3k77G1 TYR 136 HA -0.02 0.17 0.58 -0.75 4.56 4.53 3k77G1 TYR 136 HB2 -0.07 0.04 0.01 -0.04 3.06 3.00 3k77G1 TYR 136 HB3 -0.03 0.02 0.15 -0.04 2.98 3.07 3k77G1 TYR 136 HD2 -0.05 0.07 -0.05 -0.04 7.15 7.07 3k77G1 TYR 136 HE2 -0.06 0.05 -0.04 -0.04 6.85 6.75 3k77G1 SER 137 H -0.05 0.23 -0.30 -0.55 8.46 7.78 3k77G1 SER 137 HA 0.01 0.08 0.65 -0.75 4.49 4.48 3k77G1 SER 137 HB2 0.01 0.13 -0.27 -0.04 3.95 3.79 3k77G1 SER 137 HB3 -0.01 -0.01 -0.12 -0.04 3.93 3.75 3k77G1 LYS 138 H 0.00 0.19 0.08 -0.55 8.42 8.14 3k77G1 LYS 138 HA 0.01 0.20 0.85 -0.75 4.32 4.62 3k77G1 LYS 138 HB2 0.01 0.01 0.05 -0.04 1.87 1.89 3k77G1 LYS 138 HB3 0.01 0.01 0.14 -0.04 1.79 1.91 3k77G1 LYS 138 HG2 0.00 0.07 -0.03 -0.04 1.46 1.46 3k77G1 LYS 138 HG3 -0.02 -0.02 -0.39 -0.04 1.46 0.99 3k77G1 LYS 138 HD2 -0.00 -0.02 -0.04 -0.04 1.69 1.59 3k77G1 LYS 138 HD3 -0.00 0.01 -0.01 -0.04 1.68 1.64 3k77G1 LYS 138 HE2 -0.02 0.05 -0.11 -0.04 2.99 2.88 3k77G1 LYS 138 HE3 -0.01 -0.03 -0.02 -0.04 2.99 2.88 3k77G1 ASP 139 H 0.01 0.10 -0.16 -0.55 8.40 7.80 3k77G1 ASP 139 HA 0.01 0.08 0.30 -0.75 4.63 4.27 3k77G1 ASP 139 HB2 0.01 0.09 0.01 -0.04 2.71 2.77 3k77G1 ASP 139 HB3 0.01 0.01 0.06 -0.04 2.70 2.74 3k77G1 SER 140 H 0.03 0.15 -0.23 -0.55 8.46 7.87 3k77G1 SER 140 HA 0.02 0.19 0.92 -0.75 4.49 4.87 3k77G1 SER 140 HB2 0.02 0.02 -0.08 -0.04 3.95 3.87 3k77G1 SER 140 HB3 0.01 0.10 0.04 -0.04 3.93 4.04 3k77G1 PRO 141 HA -0.04 0.09 0.52 -0.51 4.44 4.49 3k77G1 PRO 141 HB2 -0.08 0.00 -0.11 -0.04 2.28 2.05 3k77G1 PRO 141 HB3 -0.11 0.19 -0.12 -0.04 2.02 1.94 3k77G1 PRO 141 HG2 -0.01 0.03 -0.03 -0.04 2.03 1.99 3k77G1 PRO 141 HG3 -0.02 -0.05 -0.20 -0.04 2.03 1.72 3k77G1 PRO 141 HD2 -0.00 0.12 0.18 -0.04 3.68 3.93 3k77G1 PRO 141 HD3 0.01 0.13 0.13 -0.04 3.65 3.87 3k77G1 PHE 142 H -0.45 0.16 0.22 -0.55 8.34 7.72 3k77G1 PHE 142 HA -0.16 0.31 0.77 -0.75 4.62 4.78 3k77G1 PHE 142 HB2 -0.14 -0.12 -0.38 -0.04 3.15 2.47 3k77G1 PHE 142 HB3 -0.10 0.13 -0.29 -0.04 3.06 2.76 3k77G1 PHE 142 HD2 -0.15 0.03 -0.19 -0.04 7.28 6.93 3k77G1 PHE 142 HE2 -0.11 0.17 -0.23 -0.04 7.38 7.16 3k77G1 PHE 142 HZ -0.08 -0.05 -0.36 -0.04 7.32 6.79 3k77G1 GLY 143 H -0.06 0.48 0.01 -0.55 8.43 8.32 3k77G1 GLY 143 HA2 -0.65 -0.06 0.24 -0.51 4.01 3.03 3k77G1 GLY 143 HA3 -0.69 0.34 0.61 -0.51 4.01 3.76 3k77G1 LEU 144 H -0.20 0.46 0.23 -0.55 8.37 8.31 3k77G1 LEU 144 HA -0.10 0.10 0.84 -0.75 4.35 4.43 3k77G1 LEU 144 HB2 0.25 -0.06 -0.06 -0.04 1.64 1.72 3k77G1 LEU 144 HB3 -0.00 0.12 -0.02 -0.04 1.64 1.70 3k77G1 LEU 144 HG 0.04 -0.10 -0.31 -0.04 1.64 1.24 3k77G1 LEU 144 HD13 0.11 0.01 -0.14 -0.04 0.93 0.87 3k77G1 LEU 144 HD23 -0.22 0.02 -0.10 -0.04 0.89 0.55 3k77G1 SER 145 H -0.06 0.85 0.11 -0.55 8.46 8.81 3k77G1 SER 145 HA 0.10 0.04 0.68 -0.75 4.49 4.55 3k77G1 SER 145 HB2 0.06 0.19 -0.05 -0.04 3.95 4.11 3k77G1 SER 145 HB3 0.14 -0.10 0.01 -0.04 3.93 3.93 3k77G1 PHE 146 H -0.21 0.27 0.27 -0.55 8.34 8.13 3k77G1 PHE 146 HA 0.07 0.20 0.38 -0.75 4.62 4.51 3k77G1 PHE 146 HB2 0.03 -0.06 0.13 -0.04 3.15 3.21 3k77G1 PHE 146 HB3 0.06 0.19 -0.13 -0.04 3.06 3.14 3k77G1 PHE 146 HD2 0.04 0.01 -0.29 -0.04 7.28 7.01 3k77G1 PHE 146 HE2 0.06 0.00 -0.16 -0.04 7.38 7.23 3k77G1 PHE 146 HZ 0.06 -0.00 -0.18 -0.04 7.32 7.16 3k77G1 VAL 147 H 0.25 0.35 0.12 -0.55 8.24 8.40 3k77G1 VAL 147 HA -0.15 0.26 0.67 -0.75 4.13 4.16 3k77G1 VAL 147 HB -0.02 0.01 -0.16 -0.04 2.12 1.91 3k77G1 VAL 147 HG13 0.15 -0.01 -0.09 -0.04 0.97 0.98 3k77G1 VAL 147 HG23 -0.37 -0.00 -0.06 -0.04 0.95 0.47 3k77G1 ARG 148 H -0.13 0.60 0.27 -0.55 8.46 8.65 3k77G1 ARG 148 HA -0.08 0.20 1.00 -0.75 4.34 4.71 3k77G1 ARG 148 HB2 0.16 -0.06 0.07 -0.04 1.90 2.04 3k77G1 ARG 148 HB3 -0.20 0.04 -0.07 -0.04 1.80 1.52 3k77G1 ARG 148 HG2 -0.00 0.07 0.08 -0.04 1.67 1.78 3k77G1 ARG 148 HG3 0.13 -0.04 -0.17 -0.04 1.67 1.55 3k77G1 ARG 148 HD2 0.08 0.03 -0.04 -0.04 3.22 3.25 3k77G1 ARG 148 HD3 0.01 -0.03 -0.04 -0.04 3.22 3.13 3k77G1 PHE 149 H 0.03 0.24 0.19 -0.55 8.34 8.25 3k77G1 PHE 149 HA 0.00 0.33 1.03 -0.75 4.62 5.23 3k77G1 PHE 149 HB2 -0.01 -0.01 0.06 -0.04 3.15 3.14 3k77G1 PHE 149 HB3 0.03 0.05 0.06 -0.04 3.06 3.15 3k77G1 PHE 149 HD2 0.02 0.06 -0.07 -0.04 7.28 7.25 3k77G1 PHE 149 HE2 -0.01 0.01 -0.16 -0.04 7.38 7.19 3k77G1 PHE 149 HZ -0.02 -0.01 -0.17 -0.04 7.32 7.08 3k77G1 HIS 150 H 0.27 0.48 0.34 -0.55 8.41 8.95 3k77G1 HIS 150 HA 0.13 0.16 0.97 -0.75 4.63 5.13 3k77G1 HIS 150 HB2 0.17 -0.12 0.00 -0.04 3.26 3.27 3k77G1 HIS 150 HB3 0.10 0.18 -0.08 -0.04 3.20 3.35 3k77G1 HIS 150 HD2 0.10 -0.01 -0.42 -0.04 6.97 6.60 3k77G1 HIS 150 HE1 0.06 -0.02 -0.11 -0.04 7.75 7.63 3k77G1 SER 151 H 0.16 0.74 0.27 -0.55 8.46 9.08 3k77G1 SER 151 HA 0.17 0.33 0.93 -0.75 4.49 5.16 3k77G1 SER 151 HB2 0.07 0.03 0.20 -0.04 3.95 4.22 3k77G1 SER 151 HB3 0.09 -0.12 0.11 -0.04 3.93 3.97 3k77G1 PRO 152 HA -0.32 0.05 0.49 -0.51 4.44 4.14 3k77G1 PRO 152 HB2 0.02 -0.00 0.01 -0.04 2.28 2.26 3k77G1 PRO 152 HB3 0.05 -0.00 0.07 -0.04 2.02 2.10 3k77G1 PRO 152 HG2 0.09 0.02 0.04 -0.04 2.03 2.13 3k77G1 PRO 152 HG3 0.20 0.07 -0.05 -0.04 2.03 2.21 3k77G1 PRO 152 HD2 0.08 0.02 0.26 -0.04 3.68 4.00 3k77G1 PRO 152 HD3 0.15 0.40 0.12 -0.04 3.65 4.28 3k77G1 PRO 153 HA -0.05 0.17 0.25 -0.51 4.44 4.30 3k77G1 PRO 153 HB2 -0.08 -0.01 0.08 -0.04 2.28 2.24 3k77G1 PRO 153 HB3 -0.08 0.02 0.05 -0.04 2.02 1.98 3k77G1 PRO 153 HG2 -0.23 -0.00 0.06 -0.04 2.03 1.82 3k77G1 PRO 153 HG3 -0.29 0.09 0.04 -0.04 2.03 1.83 3k77G1 PRO 153 HD2 -0.24 0.09 0.13 -0.04 3.68 3.61 3k77G1 PRO 153 HD3 -0.88 0.11 0.23 -0.04 3.65 3.07