============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. TYR 14 0.840 -17.684 309.677 -16.379 -99.200 -91.000 HIS 51 0.900 -23.006 310.770 -16.672 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3i8iX1 PRO 2 HA -0.00 0.03 0.20 -0.51 4.44 4.16 3i8iX1 PRO 2 HB2 -0.00 -0.03 0.17 -0.04 2.28 2.38 3i8iX1 PRO 2 HB3 -0.00 0.01 0.09 -0.04 2.02 2.08 3i8iX1 PRO 2 HG2 -0.00 0.00 0.03 -0.04 2.03 2.02 3i8iX1 PRO 2 HG3 -0.00 0.01 0.05 -0.04 2.03 2.05 3i8iX1 PRO 2 HD2 -0.00 -0.09 -0.01 -0.04 3.68 3.53 3i8iX1 PRO 2 HD3 -0.00 0.01 0.03 -0.04 3.65 3.64 3i8iX1 ARG 3 H -0.00 0.06 0.12 -0.55 8.46 8.08 3i8iX1 ARG 3 HA -0.00 0.04 0.32 -0.75 4.34 3.94 3i8iX1 ARG 3 HB2 -0.00 -0.01 -0.08 -0.04 1.90 1.77 3i8iX1 ARG 3 HB3 -0.00 0.01 -0.12 -0.04 1.80 1.64 3i8iX1 ARG 3 HG2 -0.00 -0.08 -0.10 -0.04 1.67 1.44 3i8iX1 ARG 3 HG3 -0.00 -0.00 0.07 -0.04 1.67 1.69 3i8iX1 ARG 3 HD2 -0.00 0.05 -0.15 -0.04 3.22 3.08 3i8iX1 ARG 3 HD3 -0.00 0.00 -0.04 -0.04 3.22 3.14 3i8iX1 LEU 4 H -0.01 0.60 0.35 -0.55 8.37 8.77 3i8iX1 LEU 4 HA -0.01 0.16 1.03 -0.75 4.35 4.78 3i8iX1 LEU 4 HB2 -0.01 -0.02 0.07 -0.04 1.64 1.64 3i8iX1 LEU 4 HB3 -0.01 -0.03 -0.03 -0.04 1.64 1.52 3i8iX1 LEU 4 HG -0.01 0.00 -0.12 -0.04 1.64 1.48 3i8iX1 LEU 4 HD13 -0.01 0.00 -0.12 -0.04 0.93 0.76 3i8iX1 LEU 4 HD23 -0.00 0.01 -0.07 -0.04 0.89 0.78 3i8iX1 LYS 5 H -0.01 0.91 0.34 -0.55 8.42 9.11 3i8iX1 LYS 5 HA -0.01 0.30 1.01 -0.75 4.32 4.87 3i8iX1 LYS 5 HB2 -0.01 -0.09 -0.11 -0.04 1.87 1.62 3i8iX1 LYS 5 HB3 -0.01 0.03 0.13 -0.04 1.79 1.90 3i8iX1 LYS 5 HG2 -0.01 0.04 -0.33 -0.04 1.46 1.12 3i8iX1 LYS 5 HG3 -0.01 -0.01 -0.20 -0.04 1.46 1.19 3i8iX1 LYS 5 HD2 -0.01 -0.05 -0.12 -0.04 1.69 1.48 3i8iX1 LYS 5 HD3 -0.01 -0.00 -0.11 -0.04 1.68 1.52 3i8iX1 LYS 5 HE2 -0.01 0.02 -0.13 -0.04 2.99 2.83 3i8iX1 LYS 5 HE3 -0.01 -0.00 -0.13 -0.04 2.99 2.81 3i8iX1 VAL 6 H -0.02 0.54 0.27 -0.55 8.24 8.49 3i8iX1 VAL 6 HA -0.02 0.39 0.98 -0.75 4.13 4.72 3i8iX1 VAL 6 HB -0.03 -0.01 -0.09 -0.04 2.12 1.95 3i8iX1 VAL 6 HG13 -0.02 -0.02 -0.17 -0.04 0.97 0.72 3i8iX1 VAL 6 HG23 -0.02 0.04 -0.01 -0.04 0.95 0.92 3i8iX1 LYS 7 H -0.03 0.44 0.26 -0.55 8.42 8.54 3i8iX1 LYS 7 HA -0.02 0.40 0.89 -0.75 4.32 4.83 3i8iX1 LYS 7 HB2 -0.02 -0.00 -0.15 -0.04 1.87 1.66 3i8iX1 LYS 7 HB3 -0.02 -0.07 0.09 -0.04 1.79 1.75 3i8iX1 LYS 7 HG2 -0.02 0.01 -0.28 -0.04 1.46 1.12 3i8iX1 LYS 7 HG3 -0.02 0.16 -0.36 -0.04 1.46 1.20 3i8iX1 LYS 7 HD2 -0.01 -0.02 -0.07 -0.04 1.69 1.54 3i8iX1 LYS 7 HD3 -0.01 -0.04 -0.08 -0.04 1.68 1.50 3i8iX1 LYS 7 HE2 -0.01 -0.02 0.11 -0.04 2.99 3.03 3i8iX1 LYS 7 HE3 -0.01 0.00 0.01 -0.04 2.99 2.95 3i8iX1 LEU 8 H -0.03 0.41 0.15 -0.55 8.37 8.36 3i8iX1 LEU 8 HA -0.06 0.11 0.55 -0.75 4.35 4.20 3i8iX1 LEU 8 HB2 -0.04 0.07 0.14 -0.04 1.64 1.77 3i8iX1 LEU 8 HB3 -0.04 -0.16 0.09 -0.04 1.64 1.50 3i8iX1 LEU 8 HG -0.07 -0.01 -0.09 -0.04 1.64 1.44 3i8iX1 LEU 8 HD13 -0.04 -0.03 -0.28 -0.04 0.93 0.53 3i8iX1 LEU 8 HD23 -0.09 0.04 -0.00 -0.04 0.89 0.79 3i8iX1 VAL 9 H -0.06 0.71 0.55 -0.55 8.24 8.89 3i8iX1 VAL 9 HA -0.02 0.12 1.09 -0.75 4.13 4.57 3i8iX1 VAL 9 HB -0.02 -0.04 0.07 -0.04 2.12 2.09 3i8iX1 VAL 9 HG13 -0.02 0.04 -0.12 -0.04 0.97 0.83 3i8iX1 VAL 9 HG23 -0.04 0.01 -0.20 -0.04 0.95 0.68 3i8iX1 LYS 10 H -0.07 0.42 0.26 -0.55 8.42 8.47 3i8iX1 LYS 10 HA -0.01 0.11 0.84 -0.75 4.32 4.49 3i8iX1 LYS 10 HB2 -0.01 0.02 -0.06 -0.04 1.87 1.77 3i8iX1 LYS 10 HB3 -0.08 0.04 0.14 -0.04 1.79 1.85 3i8iX1 LYS 10 HG2 0.02 0.19 -0.20 -0.04 1.46 1.42 3i8iX1 LYS 10 HG3 0.04 -0.09 0.11 -0.04 1.46 1.47 3i8iX1 LYS 10 HD2 0.06 -0.04 0.02 -0.04 1.69 1.69 3i8iX1 LYS 10 HD3 0.07 0.11 0.02 -0.04 1.68 1.84 3i8iX1 LYS 10 HE2 0.31 0.08 -0.04 -0.04 2.99 3.29 3i8iX1 LYS 10 HE3 0.13 -0.06 0.00 -0.04 2.99 3.02 3i8iX1 SER 11 H 0.01 0.11 0.11 -0.55 8.46 8.14 3i8iX1 SER 11 HA -0.02 0.10 0.36 -0.75 4.49 4.18 3i8iX1 SER 11 HB2 0.02 0.02 0.13 -0.04 3.95 4.08 3i8iX1 SER 11 HB3 0.06 0.05 0.09 -0.04 3.93 4.09 3i8iX1 PRO 12 HA -0.12 0.15 0.48 -0.51 4.44 4.43 3i8iX1 PRO 12 HB2 0.02 -0.03 0.03 -0.04 2.28 2.25 3i8iX1 PRO 12 HB3 -0.09 0.08 0.02 -0.04 2.02 1.99 3i8iX1 PRO 12 HG2 0.02 0.00 -0.07 -0.04 2.03 1.94 3i8iX1 PRO 12 HG3 -0.02 0.09 -0.01 -0.04 2.03 2.06 3i8iX1 PRO 12 HD2 -0.00 0.04 0.19 -0.04 3.68 3.87 3i8iX1 PRO 12 HD3 -0.05 0.23 0.13 -0.04 3.65 3.92 3i8iX1 ILE 13 H 0.08 0.06 -0.27 -0.55 8.25 7.57 3i8iX1 ILE 13 HA 0.07 0.02 0.38 -0.75 4.18 3.90 3i8iX1 ILE 13 HB 0.07 0.01 0.12 -0.04 1.89 2.04 3i8iX1 ILE 13 HG12 0.04 -0.04 0.06 -0.04 1.49 1.50 3i8iX1 ILE 13 HG13 0.03 0.02 0.04 -0.04 1.21 1.26 3i8iX1 ILE 13 HG23 0.03 0.01 -0.04 -0.04 0.93 0.89 3i8iX1 ILE 13 HD13 0.03 -0.00 -0.02 -0.04 0.88 0.85 3i8iX1 GLY 14 H 0.11 0.24 0.43 -0.55 8.43 8.67 3i8iX1 GLY 14 HA2 -0.00 -0.05 0.30 -0.51 4.01 3.74 3i8iX1 GLY 14 HA3 -0.03 0.20 0.84 -0.51 4.01 4.51 3i8iX1 TYR 15 H 0.32 0.69 0.25 -0.55 8.29 9.00 3i8iX1 TYR 15 HA 0.03 0.18 0.85 -0.75 4.56 4.86 3i8iX1 TYR 15 HB2 0.05 0.00 0.10 -0.04 3.06 3.17 3i8iX1 TYR 15 HB3 0.09 -0.04 0.08 -0.04 2.98 3.07 3i8iX1 TYR 15 HD2 0.11 -0.03 -0.15 -0.04 7.15 7.04 3i8iX1 TYR 15 HE2 0.08 0.05 -0.10 -0.04 6.85 6.83 3i8iX1 PRO 16 HA 0.05 0.06 0.41 -0.51 4.44 4.45 3i8iX1 PRO 16 HB2 0.08 -0.14 0.12 -0.04 2.28 2.30 3i8iX1 PRO 16 HB3 0.04 0.04 0.15 -0.04 2.02 2.21 3i8iX1 PRO 16 HG2 0.06 0.08 0.12 -0.04 2.03 2.25 3i8iX1 PRO 16 HG3 0.03 0.10 0.14 -0.04 2.03 2.25 3i8iX1 PRO 16 HD2 0.22 0.10 0.20 -0.04 3.68 4.17 3i8iX1 PRO 16 HD3 0.05 0.24 0.30 -0.04 3.65 4.20 3i8iX1 LYS 17 H 0.03 0.19 0.19 -0.55 8.42 8.28 3i8iX1 LYS 17 HA 0.04 0.15 0.39 -0.75 4.32 4.15 3i8iX1 LYS 17 HB2 0.02 0.04 0.02 -0.04 1.87 1.91 3i8iX1 LYS 17 HB3 0.02 0.08 0.13 -0.04 1.79 1.97 3i8iX1 LYS 17 HG2 0.02 0.07 0.05 -0.04 1.46 1.56 3i8iX1 LYS 17 HG3 0.02 -0.05 0.18 -0.04 1.46 1.57 3i8iX1 LYS 17 HD2 0.02 -0.20 0.03 -0.04 1.69 1.51 3i8iX1 LYS 17 HD3 0.02 0.05 -0.06 -0.04 1.68 1.64 3i8iX1 LYS 17 HE2 0.01 -0.01 0.04 -0.04 2.99 3.00 3i8iX1 LYS 17 HE3 0.01 0.02 0.01 -0.04 2.99 2.99 3i8iX1 ASP 18 H 0.04 0.06 -0.33 -0.55 8.40 7.62 3i8iX1 ASP 18 HA 0.02 0.12 0.46 -0.75 4.63 4.48 3i8iX1 ASP 18 HB2 0.02 0.06 -0.03 -0.04 2.71 2.73 3i8iX1 ASP 18 HB3 0.02 0.03 0.06 -0.04 2.70 2.77 3i8iX1 GLN 19 H 0.06 0.17 -0.17 -0.55 8.47 7.99 3i8iX1 GLN 19 HA 0.03 0.05 0.37 -0.75 4.36 4.07 3i8iX1 GLN 19 HB2 0.12 0.15 0.03 -0.04 2.15 2.41 3i8iX1 GLN 19 HB3 0.05 0.03 -0.04 -0.04 2.02 2.02 3i8iX1 GLN 19 HG2 0.12 0.04 -0.01 -0.04 2.40 2.51 3i8iX1 GLN 19 HG3 0.12 -0.12 0.06 -0.04 2.39 2.41 3i8iX1 GLN 19 HE21 0.17 0.02 0.04 -0.04 6.97 7.17 3i8iX1 GLN 19 HE22 0.13 -0.05 0.05 -0.04 7.69 7.78 3i8iX1 LYS 20 H 0.05 0.48 -0.22 -0.55 8.42 8.17 3i8iX1 LYS 20 HA 0.00 0.03 0.30 -0.75 4.32 3.89 3i8iX1 LYS 20 HB2 0.03 0.07 0.11 -0.04 1.87 2.04 3i8iX1 LYS 20 HB3 0.02 -0.02 -0.01 -0.04 1.79 1.74 3i8iX1 LYS 20 HG2 0.04 -0.06 -0.02 -0.04 1.46 1.38 3i8iX1 LYS 20 HG3 0.07 0.13 -0.07 -0.04 1.46 1.56 3i8iX1 LYS 20 HD2 0.05 -0.07 -0.10 -0.04 1.69 1.53 3i8iX1 LYS 20 HD3 0.03 -0.04 -0.02 -0.04 1.68 1.61 3i8iX1 LYS 20 HE2 0.09 0.20 0.11 -0.04 2.99 3.35 3i8iX1 LYS 20 HE3 0.05 -0.08 -0.01 -0.04 2.99 2.92 3i8iX1 ALA 21 H 0.02 0.29 -0.49 -0.55 8.40 7.66 3i8iX1 ALA 21 HA 0.00 0.03 0.46 -0.75 4.34 4.08 3i8iX1 ALA 21 HB3 0.01 0.05 0.14 -0.04 1.41 1.57 3i8iX1 ALA 22 H 0.00 0.57 -0.07 -0.55 8.40 8.36 3i8iX1 ALA 22 HA -0.01 -0.04 0.40 -0.75 4.34 3.94 3i8iX1 ALA 22 HB3 -0.01 0.04 0.11 -0.04 1.41 1.50 3i8iX1 LEU 23 H -0.03 0.47 -0.24 -0.55 8.37 8.03 3i8iX1 LEU 23 HA -0.04 -0.02 0.26 -0.75 4.35 3.80 3i8iX1 LEU 23 HB2 -0.03 0.21 0.05 -0.04 1.64 1.84 3i8iX1 LEU 23 HB3 -0.03 0.04 -0.13 -0.04 1.64 1.48 3i8iX1 LEU 23 HG -0.06 -0.02 -0.10 -0.04 1.64 1.42 3i8iX1 LEU 23 HD13 -0.09 -0.02 -0.11 -0.04 0.93 0.68 3i8iX1 LEU 23 HD23 -0.07 0.04 -0.08 -0.04 0.89 0.73 3i8iX1 LYS 24 H -0.01 0.31 -0.40 -0.55 8.42 7.77 3i8iX1 LYS 24 HA -0.01 0.08 0.41 -0.75 4.32 4.04 3i8iX1 LYS 24 HB2 -0.00 -0.02 0.13 -0.04 1.87 1.94 3i8iX1 LYS 24 HB3 -0.00 0.23 0.26 -0.04 1.79 2.24 3i8iX1 LYS 24 HG2 -0.00 -0.01 -0.24 -0.04 1.46 1.17 3i8iX1 LYS 24 HG3 -0.00 -0.03 0.02 -0.04 1.46 1.41 3i8iX1 LYS 24 HD2 0.00 -0.03 0.01 -0.04 1.69 1.63 3i8iX1 LYS 24 HD3 -0.00 -0.05 -0.02 -0.04 1.68 1.57 3i8iX1 LYS 24 HE2 0.00 0.05 0.00 -0.04 2.99 3.00 3i8iX1 LYS 24 HE3 0.00 -0.05 -0.01 -0.04 2.99 2.89 3i8iX1 ALA 25 H -0.01 0.56 0.02 -0.55 8.40 8.43 3i8iX1 ALA 25 HA -0.00 -0.01 0.44 -0.75 4.34 4.01 3i8iX1 ALA 25 HB3 -0.01 -0.01 0.12 -0.04 1.41 1.48 3i8iX1 LEU 26 H -0.01 0.79 -0.06 -0.55 8.37 8.54 3i8iX1 LEU 26 HA -0.01 -0.02 0.32 -0.75 4.35 3.88 3i8iX1 LEU 26 HB2 -0.02 0.04 -0.02 -0.04 1.64 1.59 3i8iX1 LEU 26 HB3 -0.02 -0.06 0.07 -0.04 1.64 1.59 3i8iX1 LEU 26 HG -0.02 0.18 -0.06 -0.04 1.64 1.70 3i8iX1 LEU 26 HD13 -0.03 -0.03 -0.34 -0.04 0.93 0.48 3i8iX1 LEU 26 HD23 -0.01 -0.04 -0.05 -0.04 0.89 0.75 3i8iX1 GLY 27 H -0.01 0.39 -1.32 -0.55 8.43 6.95 3i8iX1 GLY 27 HA2 -0.01 0.05 0.29 -0.51 4.01 3.83 3i8iX1 GLY 27 HA3 -0.01 -0.08 0.32 -0.51 4.01 3.74 3i8iX1 LEU 28 H -0.02 0.86 -0.16 -0.55 8.37 8.50 3i8iX1 LEU 28 HA -0.02 0.09 0.77 -0.75 4.35 4.43 3i8iX1 LEU 28 HB2 -0.03 -0.03 -0.02 -0.04 1.64 1.52 3i8iX1 LEU 28 HB3 -0.03 -0.07 -0.07 -0.04 1.64 1.43 3i8iX1 LEU 28 HG -0.03 0.09 -0.20 -0.04 1.64 1.47 3i8iX1 LEU 28 HD13 -0.04 -0.05 -0.14 -0.04 0.93 0.66 3i8iX1 LEU 28 HD23 -0.02 0.04 -0.13 -0.04 0.89 0.74 3i8iX1 ARG 29 H -0.02 0.01 0.16 -0.55 8.46 8.06 3i8iX1 ARG 29 HA -0.01 0.21 0.87 -0.75 4.34 4.65 3i8iX1 ARG 29 HB2 -0.01 -0.04 0.02 -0.04 1.90 1.83 3i8iX1 ARG 29 HB3 -0.01 -0.04 -0.07 -0.04 1.80 1.64 3i8iX1 ARG 29 HG2 -0.01 0.09 -0.15 -0.04 1.67 1.56 3i8iX1 ARG 29 HG3 -0.01 0.07 -0.38 -0.04 1.67 1.31 3i8iX1 ARG 29 HD2 -0.00 -0.03 -0.06 -0.04 3.22 3.08 3i8iX1 ARG 29 HD3 -0.00 -0.03 -0.05 -0.04 3.22 3.10 3i8iX1 ARG 30 H -0.01 0.06 0.20 -0.55 8.46 8.16 3i8iX1 ARG 30 HA -0.01 0.22 0.98 -0.75 4.34 4.78 3i8iX1 ARG 30 HB2 -0.01 0.06 -0.02 -0.04 1.90 1.88 3i8iX1 ARG 30 HB3 -0.01 0.01 0.13 -0.04 1.80 1.89 3i8iX1 ARG 30 HG2 -0.00 0.05 -0.10 -0.04 1.67 1.57 3i8iX1 ARG 30 HG3 -0.01 -0.12 -0.09 -0.04 1.67 1.41 3i8iX1 ARG 30 HD2 -0.00 0.00 -0.02 -0.04 3.22 3.15 3i8iX1 ARG 30 HD3 -0.01 0.01 -0.01 -0.04 3.22 3.17 3i8iX1 LEU 31 H -0.01 0.11 0.13 -0.55 8.37 8.05 3i8iX1 LEU 31 HA -0.02 0.08 0.40 -0.75 4.35 4.06 3i8iX1 LEU 31 HB2 -0.01 -0.04 0.09 -0.04 1.64 1.64 3i8iX1 LEU 31 HB3 -0.01 0.11 -0.05 -0.04 1.64 1.65 3i8iX1 LEU 31 HG -0.01 -0.04 -0.04 -0.04 1.64 1.51 3i8iX1 LEU 31 HD13 -0.00 0.00 -0.06 -0.04 0.93 0.83 3i8iX1 LEU 31 HD23 -0.03 -0.00 -0.46 -0.04 0.89 0.37 3i8iX1 GLN 32 H -0.02 0.97 0.33 -0.55 8.47 9.21 3i8iX1 GLN 32 HA -0.01 0.04 0.30 -0.75 4.36 3.93 3i8iX1 GLN 32 HB2 -0.01 0.36 0.01 -0.04 2.15 2.48 3i8iX1 GLN 32 HB3 -0.01 -0.06 0.12 -0.04 2.02 2.02 3i8iX1 GLN 32 HG2 -0.01 -0.03 -0.05 -0.04 2.40 2.27 3i8iX1 GLN 32 HG3 -0.01 -0.01 0.02 -0.04 2.39 2.35 3i8iX1 GLN 32 HE21 -0.01 0.03 0.07 -0.04 6.97 7.02 3i8iX1 GLN 32 HE22 -0.01 -0.00 0.03 -0.04 7.69 7.66 3i8iX1 GLN 33 H -0.02 0.31 -0.51 -0.55 8.47 7.71 3i8iX1 GLN 33 HA -0.01 0.02 0.46 -0.75 4.36 4.08 3i8iX1 GLN 33 HB2 -0.01 -0.02 0.14 -0.04 2.15 2.22 3i8iX1 GLN 33 HB3 -0.02 -0.05 0.18 -0.04 2.02 2.09 3i8iX1 GLN 33 HG2 -0.01 0.12 -0.05 -0.04 2.40 2.42 3i8iX1 GLN 33 HG3 -0.01 -0.01 0.07 -0.04 2.39 2.40 3i8iX1 GLN 33 HE21 -0.01 0.08 0.02 -0.04 6.97 7.01 3i8iX1 GLN 33 HE22 -0.01 0.01 0.04 -0.04 7.69 7.70 3i8iX1 GLU 34 H -0.01 0.13 0.26 -0.55 8.60 8.44 3i8iX1 GLU 34 HA -0.02 0.34 1.04 -0.75 4.29 4.90 3i8iX1 GLU 34 HB2 -0.01 -0.07 0.13 -0.04 2.09 2.10 3i8iX1 GLU 34 HB3 -0.01 -0.02 -0.08 -0.04 1.99 1.84 3i8iX1 GLU 34 HG2 -0.01 -0.03 -0.15 -0.04 2.34 2.11 3i8iX1 GLU 34 HG3 -0.01 0.32 -0.12 -0.04 2.34 2.49 3i8iX1 ARG 35 H -0.01 0.65 0.32 -0.55 8.46 8.87 3i8iX1 ARG 35 HA -0.01 0.13 1.00 -0.75 4.34 4.70 3i8iX1 ARG 35 HB2 -0.01 0.04 0.01 -0.04 1.90 1.89 3i8iX1 ARG 35 HB3 -0.01 0.00 -0.07 -0.04 1.80 1.68 3i8iX1 ARG 35 HG2 -0.01 -0.05 0.10 -0.04 1.67 1.67 3i8iX1 ARG 35 HG3 -0.01 -0.05 -0.25 -0.04 1.67 1.32 3i8iX1 ARG 35 HD2 -0.01 -0.08 0.03 -0.04 3.22 3.12 3i8iX1 ARG 35 HD3 -0.01 0.24 -0.06 -0.04 3.22 3.36 3i8iX1 VAL 36 H -0.01 0.16 0.16 -0.55 8.24 8.01 3i8iX1 VAL 36 HA -0.01 0.47 1.01 -0.75 4.13 4.85 3i8iX1 VAL 36 HB -0.01 -0.06 -0.07 -0.04 2.12 1.94 3i8iX1 VAL 36 HG13 -0.01 0.00 -0.14 -0.04 0.97 0.78 3i8iX1 VAL 36 HG23 -0.01 -0.01 0.11 -0.04 0.95 1.01 3i8iX1 LEU 37 H -0.01 0.61 0.39 -0.55 8.37 8.82 3i8iX1 LEU 37 HA -0.01 0.17 1.04 -0.75 4.35 4.81 3i8iX1 LEU 37 HB2 -0.01 0.02 -0.02 -0.04 1.64 1.59 3i8iX1 LEU 37 HB3 -0.01 -0.04 0.04 -0.04 1.64 1.59 3i8iX1 LEU 37 HG -0.01 -0.07 -0.71 -0.04 1.64 0.81 3i8iX1 LEU 37 HD13 -0.01 0.04 -0.08 -0.04 0.93 0.83 3i8iX1 LEU 37 HD23 -0.01 0.08 0.02 -0.04 0.89 0.93 3i8iX1 GLU 38 H -0.00 0.17 0.17 -0.55 8.60 8.39 3i8iX1 GLU 38 HA -0.00 0.02 0.38 -0.75 4.29 3.94 3i8iX1 GLU 38 HB2 -0.00 0.05 0.21 -0.04 2.09 2.30 3i8iX1 GLU 38 HB3 -0.00 -0.11 0.03 -0.04 1.99 1.86 3i8iX1 GLU 38 HG2 -0.00 0.04 0.05 -0.04 2.34 2.38 3i8iX1 GLU 38 HG3 -0.00 0.02 0.04 -0.04 2.34 2.35 3i8iX1 ASP 39 H -0.00 0.14 -0.01 -0.55 8.40 7.98 3i8iX1 ASP 39 HA -0.00 0.12 0.32 -0.75 4.63 4.31 3i8iX1 ASP 39 HB2 -0.00 0.44 0.01 -0.04 2.71 3.12 3i8iX1 ASP 39 HB3 -0.00 -0.08 0.03 -0.04 2.70 2.61 3i8iX1 THR 40 H -0.00 0.24 -1.08 -0.55 8.28 6.88 3i8iX1 THR 40 HA -0.00 0.13 0.33 -0.75 4.39 4.10 3i8iX1 THR 40 HB -0.00 -0.00 0.10 -0.04 4.32 4.38 3i8iX1 THR 40 HG23 -0.00 0.01 -0.03 -0.04 1.22 1.15 3i8iX1 PRO 41 HA -0.00 0.13 0.45 -0.51 4.44 4.51 3i8iX1 PRO 41 HB2 0.00 0.02 0.04 -0.04 2.28 2.30 3i8iX1 PRO 41 HB3 0.00 0.07 0.09 -0.04 2.02 2.14 3i8iX1 PRO 41 HG2 0.00 0.06 0.09 -0.04 2.03 2.15 3i8iX1 PRO 41 HG3 -0.00 0.11 0.10 -0.04 2.03 2.20 3i8iX1 PRO 41 HD2 -0.00 0.06 0.21 -0.04 3.68 3.91 3i8iX1 PRO 41 HD3 -0.00 0.17 0.24 -0.04 3.65 4.02 3i8iX1 ALA 42 H -0.00 0.14 -0.13 -0.55 8.40 7.86 3i8iX1 ALA 42 HA 0.00 0.11 0.45 -0.75 4.34 4.14 3i8iX1 ALA 42 HB3 -0.00 0.02 0.03 -0.04 1.41 1.42 3i8iX1 ILE 43 H -0.00 0.10 -0.35 -0.55 8.25 7.44 3i8iX1 ILE 43 HA -0.01 0.10 0.44 -0.75 4.18 3.96 3i8iX1 ILE 43 HB -0.00 0.22 0.06 -0.04 1.89 2.13 3i8iX1 ILE 43 HG12 -0.00 -0.17 -0.02 -0.04 1.49 1.26 3i8iX1 ILE 43 HG13 -0.00 0.04 0.04 -0.04 1.21 1.25 3i8iX1 ILE 43 HG23 -0.01 -0.01 -0.14 -0.04 0.93 0.73 3i8iX1 ILE 43 HD13 -0.01 0.02 -0.05 -0.04 0.88 0.80 3i8iX1 ARG 44 H -0.00 0.54 -0.12 -0.55 8.46 8.33 3i8iX1 ARG 44 HA -0.01 0.02 0.30 -0.75 4.34 3.90 3i8iX1 ARG 44 HB2 -0.00 0.00 0.13 -0.04 1.90 1.99 3i8iX1 ARG 44 HB3 -0.00 -0.01 -0.10 -0.04 1.80 1.64 3i8iX1 ARG 44 HG2 -0.00 -0.05 -0.03 -0.04 1.67 1.54 3i8iX1 ARG 44 HG3 -0.00 0.12 -0.12 -0.04 1.67 1.62 3i8iX1 ARG 44 HD2 -0.00 -0.03 -0.05 -0.04 3.22 3.10 3i8iX1 ARG 44 HD3 0.00 -0.04 -0.05 -0.04 3.22 3.09 3i8iX1 GLY 45 H -0.00 0.54 -0.31 -0.55 8.43 8.11 3i8iX1 GLY 45 HA2 0.00 0.00 0.31 -0.51 4.01 3.82 3i8iX1 GLY 45 HA3 0.00 0.06 0.27 -0.51 4.01 3.84 3i8iX1 ASN 46 H -0.00 0.33 -0.28 -0.55 8.53 8.03 3i8iX1 ASN 46 HA -0.00 0.03 0.57 -0.75 4.76 4.60 3i8iX1 ASN 46 HB2 -0.01 0.14 0.09 -0.04 2.88 3.06 3i8iX1 ASN 46 HB3 -0.01 -0.02 -0.02 -0.04 2.79 2.70 3i8iX1 ASN 46 HD21 -0.00 -0.04 0.01 -0.04 7.03 6.96 3i8iX1 ASN 46 HD22 -0.00 0.06 0.02 -0.04 7.74 7.78 3i8iX1 VAL 47 H -0.01 0.53 -0.11 -0.55 8.24 8.10 3i8iX1 VAL 47 HA -0.03 0.02 0.23 -0.75 4.13 3.60 3i8iX1 VAL 47 HB -0.01 0.05 -0.02 -0.04 2.12 2.09 3i8iX1 VAL 47 HG13 -0.02 -0.02 -0.10 -0.04 0.97 0.79 3i8iX1 VAL 47 HG23 -0.01 0.18 -0.03 -0.04 0.95 1.04 3i8iX1 GLU 48 H -0.00 0.48 -0.44 -0.55 8.60 8.08 3i8iX1 GLU 48 HA 0.00 0.10 0.71 -0.75 4.29 4.35 3i8iX1 GLU 48 HB2 0.01 0.12 0.02 -0.04 2.09 2.20 3i8iX1 GLU 48 HB3 0.02 -0.05 0.04 -0.04 1.99 1.95 3i8iX1 GLU 48 HG2 0.00 -0.03 -0.05 -0.04 2.34 2.22 3i8iX1 GLU 48 HG3 -0.00 0.00 -0.09 -0.04 2.34 2.21 3i8iX1 LYS 49 H 0.01 0.31 -0.14 -0.55 8.42 8.04 3i8iX1 LYS 49 HA 0.05 0.04 0.48 -0.75 4.32 4.13 3i8iX1 LYS 49 HB2 0.02 0.14 0.18 -0.04 1.87 2.16 3i8iX1 LYS 49 HB3 0.01 0.06 0.18 -0.04 1.79 2.01 3i8iX1 LYS 49 HG2 0.06 -0.04 -0.12 -0.04 1.46 1.32 3i8iX1 LYS 49 HG3 0.05 -0.02 0.07 -0.04 1.46 1.51 3i8iX1 LYS 49 HD2 0.02 0.02 -0.03 -0.04 1.69 1.66 3i8iX1 LYS 49 HD3 0.02 0.01 -0.05 -0.04 1.68 1.61 3i8iX1 LYS 49 HE2 0.02 -0.02 -0.11 -0.04 2.99 2.85 3i8iX1 LYS 49 HE3 0.04 -0.10 -0.20 -0.04 2.99 2.69 3i8iX1 VAL 50 H -0.04 0.46 -0.31 -0.55 8.24 7.81 3i8iX1 VAL 50 HA -0.24 0.14 0.69 -0.75 4.13 3.97 3i8iX1 VAL 50 HB -0.24 -0.05 0.03 -0.04 2.12 1.81 3i8iX1 VAL 50 HG13 -0.07 -0.03 -0.09 -0.04 0.97 0.75 3i8iX1 VAL 50 HG23 -0.09 0.13 -0.17 -0.04 0.95 0.77 3i8iX1 ALA 51 H -0.01 0.21 -0.79 -0.55 8.40 7.26 3i8iX1 ALA 51 HA -0.05 0.17 0.44 -0.75 4.34 4.15 3i8iX1 ALA 51 HB3 0.05 -0.02 0.14 -0.04 1.41 1.54 3i8iX1 HIS 52 H 0.15 0.11 -0.28 -0.55 8.41 7.85 3i8iX1 HIS 52 HA -0.01 0.04 0.30 -0.75 4.63 4.21 3i8iX1 HIS 52 HB2 0.02 -0.00 0.12 -0.04 3.26 3.37 3i8iX1 HIS 52 HB3 0.02 -0.03 0.07 -0.04 3.20 3.22 3i8iX1 HIS 52 HD2 -0.03 0.00 -0.16 -0.04 6.97 6.74 3i8iX1 HIS 52 HE1 0.02 0.14 0.10 -0.04 7.75 7.96 3i8iX1 LEU 53 H -0.33 0.67 -0.54 -0.55 8.37 7.62 3i8iX1 LEU 53 HA -0.19 0.14 0.96 -0.75 4.35 4.51 3i8iX1 LEU 53 HB2 -0.40 0.13 0.02 -0.04 1.64 1.34 3i8iX1 LEU 53 HB3 -0.26 -0.05 0.07 -0.04 1.64 1.36 3i8iX1 LEU 53 HG -0.76 -0.04 -0.41 -0.04 1.64 0.39 3i8iX1 LEU 53 HD13 -0.56 -0.04 -0.10 -0.04 0.93 0.20 3i8iX1 LEU 53 HD23 -0.52 0.04 -0.21 -0.04 0.89 0.16 3i8iX1 VAL 54 H -0.14 0.58 0.24 -0.55 8.24 8.37 3i8iX1 VAL 54 HA -0.07 0.09 1.12 -0.75 4.13 4.52 3i8iX1 VAL 54 HB -0.09 -0.05 -0.25 -0.04 2.12 1.69 3i8iX1 VAL 54 HG13 -0.08 0.01 -0.16 -0.04 0.97 0.70 3i8iX1 VAL 54 HG23 -0.04 0.04 -0.36 -0.04 0.95 0.54 3i8iX1 ARG 55 H -0.04 0.51 0.31 -0.55 8.46 8.68 3i8iX1 ARG 55 HA -0.02 0.12 0.81 -0.75 4.34 4.49 3i8iX1 ARG 55 HB2 -0.02 0.01 0.13 -0.04 1.90 1.98 3i8iX1 ARG 55 HB3 -0.02 -0.01 0.09 -0.04 1.80 1.83 3i8iX1 ARG 55 HG2 -0.01 0.04 0.00 -0.04 1.67 1.66 3i8iX1 ARG 55 HG3 -0.01 0.02 0.04 -0.04 1.67 1.68 3i8iX1 ARG 55 HD2 -0.01 -0.02 -0.01 -0.04 3.22 3.14 3i8iX1 ARG 55 HD3 -0.01 0.00 -0.02 -0.04 3.22 3.15 3i8iX1 VAL 56 H -0.02 0.17 0.19 -0.55 8.24 8.04 3i8iX1 VAL 56 HA -0.02 0.33 0.99 -0.75 4.13 4.68 3i8iX1 VAL 56 HB -0.01 -0.02 -0.02 -0.04 2.12 2.03 3i8iX1 VAL 56 HG13 -0.01 -0.02 -0.15 -0.04 0.97 0.75 3i8iX1 VAL 56 HG23 -0.02 0.02 -0.17 -0.04 0.95 0.73 3i8iX1 GLU 57 H -0.01 0.26 0.18 -0.55 8.60 8.48 3i8iX1 GLU 57 HA -0.01 0.04 0.61 -0.75 4.29 4.18 3i8iX1 GLU 57 HB2 -0.01 0.10 -0.12 -0.04 2.09 2.02 3i8iX1 GLU 57 HB3 -0.01 0.04 -0.03 -0.04 1.99 1.96 3i8iX1 GLU 57 HG2 -0.00 0.12 -0.26 -0.04 2.34 2.15 3i8iX1 GLU 57 HG3 -0.00 -0.06 0.08 -0.04 2.34 2.31 3i8iX1 VAL 58 H -0.00 0.12 0.15 -0.55 8.24 7.95 3i8iX1 VAL 58 HA -0.00 0.15 0.70 -0.75 4.13 4.22 3i8iX1 VAL 58 HB -0.00 -0.05 0.09 -0.04 2.12 2.12 3i8iX1 VAL 58 HG13 -0.00 0.05 -0.09 -0.04 0.97 0.88 3i8iX1 VAL 58 HG23 -0.00 -0.01 0.04 -0.04 0.95 0.94 3i8iX1 VAL 59 H -0.00 1.02 0.29 -0.55 8.24 8.99 3i8iX1 VAL 59 HA -0.00 0.18 0.90 -0.75 4.13 4.45 3i8iX1 VAL 59 HB -0.00 -0.03 -0.25 -0.04 2.12 1.80 3i8iX1 VAL 59 HG13 -0.00 -0.04 -0.13 -0.04 0.97 0.76 3i8iX1 VAL 59 HG23 -0.01 0.03 -0.31 -0.04 0.95 0.63 3i8iX1 GLU 60 H -0.00 0.19 0.02 -0.55 8.60 8.26 3i8iX1 GLU 60 HA -0.00 0.14 0.34 -0.75 4.29 4.01 3i8iX1 GLU 60 HB2 -0.00 0.03 0.04 -0.04 2.09 2.11 3i8iX1 GLU 60 HB3 -0.00 0.02 0.08 -0.04 1.99 2.04 3i8iX1 GLU 60 HG2 -0.00 0.00 0.04 -0.04 2.34 2.33 3i8iX1 GLU 60 HG3 -0.00 0.01 0.03 -0.04 2.34 2.34