============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. TRP 5 1.040 -2.987 9.999 6.368 -99.200 -91.000 TRP6 5 1.020 -1.591 8.344 5.340 -99.200 -91.000 TRP 15 1.040 8.260 3.754 7.595 -99.200 -91.000 TRP6 15 1.020 7.495 2.997 5.454 -99.200 -91.000 PHE 21 1.000 -14.614 -0.688 5.312 -99.200 -91.000 TYR 34 0.840 -3.684 2.334 -0.345 -99.200 -91.000 TYR 35 0.840 0.481 0.141 5.235 -99.200 -91.000 TYR 52 0.840 12.489 4.926 0.650 -99.200 -91.000 PHE 62 1.000 4.767 -3.384 7.850 -99.200 -91.000 PHE 64 1.000 -1.884 -4.476 3.631 -99.200 -91.000 TYR 71 0.840 12.933 -9.299 16.228 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ig4A18 MET 1 H 0.02 0.00 0.04 -0.55 8.47 7.98 1ig4A18 MET 1 HA 0.01 -0.02 0.09 -0.75 4.52 3.85 1ig4A18 MET 1 HB2 0.02 -0.03 0.12 -0.04 2.15 2.22 1ig4A18 MET 1 HB3 0.01 -0.00 0.05 -0.04 2.03 2.05 1ig4A18 MET 1 HG2 0.02 0.00 -0.02 -0.04 2.63 2.58 1ig4A18 MET 1 HG3 0.03 0.02 -0.24 -0.04 2.56 2.33 1ig4A18 MET 1 HE3 0.02 0.00 -0.04 -0.04 2.10 2.04 1ig4A18 ALA 2 H 0.02 0.22 0.01 -0.55 8.40 8.11 1ig4A18 ALA 2 HA 0.08 0.11 0.74 -0.75 4.34 4.52 1ig4A18 ALA 2 HB3 0.05 0.01 0.09 -0.04 1.41 1.52 1ig4A18 GLU 3 H 0.03 0.22 -0.05 -0.55 8.60 8.25 1ig4A18 GLU 3 HA -0.03 0.05 0.31 -0.75 4.29 3.86 1ig4A18 GLU 3 HB2 -0.13 -0.05 0.15 -0.04 2.09 2.02 1ig4A18 GLU 3 HB3 -0.16 0.09 0.11 -0.04 1.99 1.99 1ig4A18 GLU 3 HG2 -0.09 0.03 0.04 -0.04 2.34 2.28 1ig4A18 GLU 3 HG3 -0.04 0.02 0.01 -0.04 2.34 2.28 1ig4A18 ASP 4 H -0.19 0.05 -0.07 -0.55 8.40 7.64 1ig4A18 ASP 4 HA 0.03 0.07 0.33 -0.75 4.63 4.30 1ig4A18 ASP 4 HB2 -0.04 0.33 0.11 -0.04 2.71 3.07 1ig4A18 ASP 4 HB3 -0.10 -0.10 -0.04 -0.04 2.70 2.43 1ig4A18 TRP 5 H 0.25 0.11 0.06 -0.55 7.97 7.84 1ig4A18 TRP 5 HA 0.02 0.13 0.59 -0.75 4.62 4.61 1ig4A18 TRP 5 HB2 0.01 -0.06 0.17 -0.04 3.23 3.31 1ig4A18 TRP 5 HB3 0.03 0.07 -0.02 -0.04 3.23 3.27 1ig4A18 TRP 5 HD1 -0.00 -0.04 -0.01 -0.04 7.22 7.13 1ig4A18 TRP 5 HE1 -0.02 -0.01 -0.04 -0.04 10.20 10.09 1ig4A18 TRP 5 HE3 0.06 0.10 -0.34 -0.04 7.59 7.37 1ig4A18 TRP 5 HZ2 -0.03 -0.03 -0.07 -0.04 7.44 7.27 1ig4A18 TRP 5 HZ3 0.09 0.26 -0.17 -0.04 7.13 7.27 1ig4A18 TRP 5 HH2 0.04 -0.04 -0.17 -0.04 7.19 6.97 1ig4A18 LEU 6 H 0.13 0.75 0.49 -0.55 8.37 9.19 1ig4A18 LEU 6 HA 0.12 0.06 0.82 -0.75 4.35 4.60 1ig4A18 LEU 6 HB2 0.07 0.11 0.22 -0.04 1.64 2.00 1ig4A18 LEU 6 HB3 0.07 -0.05 0.15 -0.04 1.64 1.77 1ig4A18 LEU 6 HG 0.02 0.10 -0.14 -0.04 1.64 1.58 1ig4A18 LEU 6 HD13 -0.01 -0.02 0.03 -0.04 0.93 0.89 1ig4A18 LEU 6 HD23 0.04 -0.01 -0.05 -0.04 0.89 0.83 1ig4A18 ASP 7 H 0.11 0.05 0.18 -0.55 8.40 8.19 1ig4A18 ASP 7 HA 0.17 0.19 0.50 -0.75 4.63 4.74 1ig4A18 ASP 7 HB2 0.09 -0.01 0.11 -0.04 2.71 2.85 1ig4A18 ASP 7 HB3 0.11 -0.07 0.15 -0.04 2.70 2.84 1ig4A18 CYS 8 H 0.18 0.16 0.05 -0.55 8.50 8.34 1ig4A18 CYS 8 HA 0.12 0.27 0.68 -0.75 4.58 4.89 1ig4A18 CYS 8 HB2 0.36 0.02 -0.68 -0.04 2.97 2.62 1ig4A18 CYS 8 HB3 0.36 -0.11 0.06 -0.04 2.97 3.23 1ig4A18 PRO 9 HA 0.06 0.11 0.41 -0.51 4.44 4.51 1ig4A18 PRO 9 HB2 0.01 0.05 0.04 -0.04 2.28 2.34 1ig4A18 PRO 9 HB3 0.03 0.02 0.07 -0.04 2.02 2.11 1ig4A18 PRO 9 HG2 -0.01 0.04 -0.01 -0.04 2.03 2.01 1ig4A18 PRO 9 HG3 0.02 0.04 0.02 -0.04 2.03 2.06 1ig4A18 PRO 9 HD2 0.02 0.35 0.17 -0.04 3.68 4.18 1ig4A18 PRO 9 HD3 0.06 0.08 -0.04 -0.04 3.65 3.70 1ig4A18 ALA 10 H -0.00 0.19 -0.64 -0.55 8.40 7.40 1ig4A18 ALA 10 HA -0.04 -0.13 0.40 -0.75 4.34 3.83 1ig4A18 ALA 10 HB3 -0.10 0.06 -0.43 -0.04 1.41 0.90 1ig4A18 LEU 11 H -0.01 0.11 -0.60 -0.55 8.37 7.32 1ig4A18 LEU 11 HA -0.09 0.19 0.78 -0.75 4.35 4.47 1ig4A18 LEU 11 HB2 -0.63 -0.02 0.02 -0.04 1.64 0.97 1ig4A18 LEU 11 HB3 -0.33 0.01 -0.07 -0.04 1.64 1.21 1ig4A18 LEU 11 HG -0.30 0.16 -0.72 -0.04 1.64 0.74 1ig4A18 LEU 11 HD13 -1.84 -0.01 -0.19 -0.04 0.93 -1.16 1ig4A18 LEU 11 HD23 -0.45 -0.00 -0.08 -0.04 0.89 0.32 1ig4A18 GLY 12 H 0.19 0.25 0.21 -0.55 8.43 8.53 1ig4A18 GLY 12 HA2 0.09 0.08 0.34 -0.51 4.01 4.02 1ig4A18 GLY 12 HA3 0.16 0.10 0.37 -0.51 4.01 4.13 1ig4A18 PRO 13 HA 0.10 0.04 0.52 -0.51 4.44 4.59 1ig4A18 PRO 13 HB2 0.05 0.06 0.16 -0.04 2.28 2.50 1ig4A18 PRO 13 HB3 0.05 0.01 0.14 -0.04 2.02 2.18 1ig4A18 PRO 13 HG2 0.05 0.05 0.18 -0.04 2.03 2.28 1ig4A18 PRO 13 HG3 0.04 0.03 0.12 -0.04 2.03 2.19 1ig4A18 PRO 13 HD2 0.09 0.13 0.19 -0.04 3.68 4.05 1ig4A18 PRO 13 HD3 0.07 0.13 0.19 -0.04 3.65 4.00 1ig4A18 GLY 14 H 0.16 0.21 0.35 -0.55 8.43 8.61 1ig4A18 GLY 14 HA2 -0.01 0.01 0.42 -0.51 4.01 3.92 1ig4A18 GLY 14 HA3 -0.02 0.13 0.65 -0.51 4.01 4.26 1ig4A18 TRP 15 H 0.38 0.16 0.18 -0.55 7.97 8.15 1ig4A18 TRP 15 HA 0.10 0.55 0.41 -0.75 4.62 4.93 1ig4A18 TRP 15 HB2 0.11 0.08 0.24 -0.04 3.23 3.61 1ig4A18 TRP 15 HB3 0.17 -0.02 -0.04 -0.04 3.23 3.29 1ig4A18 TRP 15 HD1 0.07 0.00 -0.09 -0.04 7.22 7.16 1ig4A18 TRP 15 HE1 0.07 0.04 -0.11 -0.04 10.20 10.16 1ig4A18 TRP 15 HE3 0.20 0.02 -0.22 -0.04 7.59 7.55 1ig4A18 TRP 15 HZ2 0.14 0.05 -0.07 -0.04 7.44 7.52 1ig4A18 TRP 15 HZ3 0.14 -0.01 -0.37 -0.04 7.13 6.84 1ig4A18 TRP 15 HH2 0.06 -0.03 -0.11 -0.04 7.19 7.06 1ig4A18 LYS 16 H 0.43 0.35 0.30 -0.55 8.42 8.94 1ig4A18 LYS 16 HA 0.33 0.21 0.85 -0.75 4.32 4.95 1ig4A18 LYS 16 HB2 0.05 -0.11 0.14 -0.04 1.87 1.90 1ig4A18 LYS 16 HB3 0.39 -0.02 -0.04 -0.04 1.79 2.09 1ig4A18 LYS 16 HG2 0.09 0.15 -0.79 -0.04 1.46 0.87 1ig4A18 LYS 16 HG3 -0.11 -0.04 -0.14 -0.04 1.46 1.13 1ig4A18 LYS 16 HD2 0.23 0.09 -0.20 -0.04 1.69 1.77 1ig4A18 LYS 16 HD3 0.10 -0.03 -0.13 -0.04 1.68 1.58 1ig4A18 LYS 16 HE2 -0.19 -0.06 -0.09 -0.04 2.99 2.62 1ig4A18 LYS 16 HE3 0.04 -0.00 -0.10 -0.04 2.99 2.89 1ig4A18 ARG 17 H 0.36 0.88 0.26 -0.55 8.46 9.40 1ig4A18 ARG 17 HA 0.35 0.20 1.04 -0.75 4.34 5.17 1ig4A18 ARG 17 HB2 0.41 -0.08 -0.03 -0.04 1.90 2.17 1ig4A18 ARG 17 HB3 0.19 0.14 0.14 -0.04 1.80 2.24 1ig4A18 ARG 17 HG2 0.00 -0.09 -0.34 -0.04 1.67 1.20 1ig4A18 ARG 17 HG3 0.17 -0.01 -0.09 -0.04 1.67 1.70 1ig4A18 ARG 17 HD2 0.07 0.00 -0.23 -0.04 3.22 3.02 1ig4A18 ARG 17 HD3 0.18 -0.06 -0.15 -0.04 3.22 3.14 1ig4A18 ARG 18 H -0.36 0.67 0.37 -0.55 8.46 8.59 1ig4A18 ARG 18 HA -0.45 0.21 0.93 -0.75 4.34 4.28 1ig4A18 ARG 18 HB2 -2.61 -0.00 -0.17 -0.04 1.90 -0.92 1ig4A18 ARG 18 HB3 -1.53 -0.00 0.06 -0.04 1.80 0.28 1ig4A18 ARG 18 HG2 -1.26 -0.07 -0.10 -0.04 1.67 0.20 1ig4A18 ARG 18 HG3 -0.60 0.04 -0.36 -0.04 1.67 0.71 1ig4A18 ARG 18 HD2 -0.65 0.37 -0.03 -0.04 3.22 2.86 1ig4A18 ARG 18 HD3 -0.76 -0.35 -0.16 -0.04 3.22 1.91 1ig4A18 GLU 19 H -0.25 0.22 0.17 -0.55 8.60 8.19 1ig4A18 GLU 19 HA -0.12 0.09 0.78 -0.75 4.29 4.28 1ig4A18 GLU 19 HB2 -0.10 0.03 0.13 -0.04 2.09 2.10 1ig4A18 GLU 19 HB3 -0.03 -0.02 -0.08 -0.04 1.99 1.82 1ig4A18 GLU 19 HG2 -0.02 -0.03 -0.13 -0.04 2.34 2.12 1ig4A18 GLU 19 HG3 -0.10 0.05 -0.11 -0.04 2.34 2.14 1ig4A18 VAL 20 H 0.06 0.58 0.07 -0.55 8.24 8.39 1ig4A18 VAL 20 HA -0.01 0.15 0.88 -0.75 4.13 4.39 1ig4A18 VAL 20 HB 0.20 -0.01 0.38 -0.04 2.12 2.65 1ig4A18 VAL 20 HG13 -0.04 -0.04 -0.01 -0.04 0.97 0.84 1ig4A18 VAL 20 HG23 -0.12 0.01 -0.06 -0.04 0.95 0.75 1ig4A18 PHE 21 H 0.17 0.23 0.05 -0.55 8.34 8.24 1ig4A18 PHE 21 HA 0.00 0.21 0.76 -0.75 4.62 4.84 1ig4A18 PHE 21 HB2 -0.03 -0.05 0.10 -0.04 3.15 3.14 1ig4A18 PHE 21 HB3 -0.02 0.04 0.22 -0.04 3.06 3.27 1ig4A18 PHE 21 HD2 -0.01 -0.07 -0.01 -0.04 7.28 7.15 1ig4A18 PHE 21 HE2 0.00 -0.05 -0.03 -0.04 7.38 7.26 1ig4A18 PHE 21 HZ 0.00 -0.03 -0.01 -0.04 7.32 7.24 1ig4A18 ARG 22 H 0.01 0.19 -0.67 -0.55 8.46 7.44 1ig4A18 ARG 22 HA -0.01 -0.04 0.27 -0.75 4.34 3.81 1ig4A18 ARG 22 HB2 -0.19 0.28 -0.52 -0.04 1.90 1.43 1ig4A18 ARG 22 HB3 -0.07 -0.21 0.11 -0.04 1.80 1.59 1ig4A18 ARG 22 HG2 -0.05 0.04 -0.07 -0.04 1.67 1.55 1ig4A18 ARG 22 HG3 -0.09 0.18 -0.03 -0.04 1.67 1.69 1ig4A18 ARG 22 HD2 -0.03 -0.14 -0.45 -0.04 3.22 2.56 1ig4A18 ARG 22 HD3 -0.02 -0.20 0.04 -0.04 3.22 3.00 1ig4A18 LYS 23 H -0.01 -0.08 0.19 -0.55 8.42 7.96 1ig4A18 LYS 23 HA 0.02 0.27 0.80 -0.75 4.32 4.66 1ig4A18 LYS 23 HB2 -0.00 -0.06 -0.24 -0.04 1.87 1.53 1ig4A18 LYS 23 HB3 -0.00 -0.01 -0.04 -0.04 1.79 1.70 1ig4A18 LYS 23 HG2 0.00 -0.02 -0.03 -0.04 1.46 1.36 1ig4A18 LYS 23 HG3 0.01 -0.00 0.07 -0.04 1.46 1.50 1ig4A18 LYS 23 HD2 0.02 -0.03 0.00 -0.04 1.69 1.64 1ig4A18 LYS 23 HD3 0.03 0.23 0.16 -0.04 1.68 2.06 1ig4A18 LYS 23 HE2 0.01 -0.01 -0.48 -0.04 2.99 2.47 1ig4A18 LYS 23 HE3 -0.00 -0.06 -0.13 -0.04 2.99 2.76 1ig4A18 SER 24 H -0.01 0.02 0.26 -0.55 8.46 8.19 1ig4A18 SER 24 HA -0.01 0.10 0.33 -0.75 4.49 4.16 1ig4A18 SER 24 HB2 0.00 0.37 0.23 -0.04 3.95 4.51 1ig4A18 SER 24 HB3 -0.00 -0.05 -0.28 -0.04 3.93 3.56 1ig4A18 GLY 25 H -0.00 0.26 0.07 -0.55 8.43 8.21 1ig4A18 GLY 25 HA2 -0.00 0.09 0.41 -0.51 4.01 4.00 1ig4A18 GLY 25 HA3 -0.00 0.13 0.86 -0.51 4.01 4.49 1ig4A18 ALA 26 H -0.01 0.05 -0.08 -0.55 8.40 7.81 1ig4A18 ALA 26 HA -0.01 0.16 0.49 -0.75 4.34 4.22 1ig4A18 ALA 26 HB3 -0.01 0.05 -0.08 -0.04 1.41 1.34 1ig4A18 THR 27 H -0.01 0.06 0.15 -0.55 8.28 7.94 1ig4A18 THR 27 HA -0.02 0.19 0.47 -0.75 4.39 4.27 1ig4A18 THR 27 HB -0.02 0.01 0.11 -0.04 4.32 4.38 1ig4A18 THR 27 HG23 -0.01 0.03 0.02 -0.04 1.22 1.22 1ig4A18 CYS 28 H -0.02 -0.16 -0.64 -0.55 8.50 7.13 1ig4A18 CYS 28 HA -0.05 -0.15 0.25 -0.75 4.58 3.88 1ig4A18 CYS 28 HB2 -0.02 -0.24 -0.15 -0.04 2.97 2.52 1ig4A18 CYS 28 HB3 -0.02 0.11 -0.13 -0.04 2.97 2.89 1ig4A18 GLY 29 H -0.14 0.16 0.06 -0.55 8.43 7.96 1ig4A18 GLY 29 HA2 -0.23 0.03 0.31 -0.51 4.01 3.60 1ig4A18 GLY 29 HA3 -0.13 0.18 0.81 -0.51 4.01 4.35 1ig4A18 ARG 30 H -0.20 0.18 -0.08 -0.55 8.46 7.81 1ig4A18 ARG 30 HA -0.23 0.12 0.52 -0.75 4.34 3.99 1ig4A18 ARG 30 HB2 -0.09 -0.07 0.04 -0.04 1.90 1.74 1ig4A18 ARG 30 HB3 -0.07 -0.08 0.08 -0.04 1.80 1.69 1ig4A18 ARG 30 HG2 -0.07 -0.01 -0.03 -0.04 1.67 1.51 1ig4A18 ARG 30 HG3 -0.09 0.25 -0.05 -0.04 1.67 1.73 1ig4A18 ARG 30 HD2 -0.04 -0.05 0.10 -0.04 3.22 3.19 1ig4A18 ARG 30 HD3 -0.03 -0.07 0.02 -0.04 3.22 3.10 1ig4A18 SER 31 H -0.08 0.13 0.06 -0.55 8.46 8.03 1ig4A18 SER 31 HA 0.03 0.32 0.88 -0.75 4.49 4.96 1ig4A18 SER 31 HB2 0.28 -0.01 -0.04 -0.04 3.95 4.13 1ig4A18 SER 31 HB3 0.13 0.09 -0.19 -0.04 3.93 3.92 1ig4A18 ASP 32 H 0.10 0.59 0.26 -0.55 8.40 8.81 1ig4A18 ASP 32 HA 0.14 0.11 0.87 -0.75 4.63 5.00 1ig4A18 ASP 32 HB2 0.29 -0.02 0.22 -0.04 2.71 3.16 1ig4A18 ASP 32 HB3 0.09 0.06 0.03 -0.04 2.70 2.83 1ig4A18 THR 33 H 0.02 0.16 0.20 -0.55 8.28 8.11 1ig4A18 THR 33 HA -0.16 0.16 1.05 -0.75 4.39 4.68 1ig4A18 THR 33 HB -0.68 -0.06 0.07 -0.04 4.32 3.61 1ig4A18 THR 33 HG23 -0.45 0.04 -0.24 -0.04 1.22 0.53 1ig4A18 TYR 34 H -0.17 0.56 0.40 -0.55 8.29 8.53 1ig4A18 TYR 34 HA -0.27 0.11 0.96 -0.75 4.56 4.61 1ig4A18 TYR 34 HB2 -0.17 -0.02 0.11 -0.04 3.06 2.94 1ig4A18 TYR 34 HB3 0.05 0.05 0.11 -0.04 2.98 3.15 1ig4A18 TYR 34 HD2 -0.04 0.06 -0.04 -0.04 7.15 7.09 1ig4A18 TYR 34 HE2 0.03 -0.02 -0.03 -0.04 6.85 6.79 1ig4A18 TYR 35 H 0.33 0.63 0.31 -0.55 8.29 9.01 1ig4A18 TYR 35 HA 0.50 0.43 1.11 -0.75 4.56 5.85 1ig4A18 TYR 35 HB2 0.50 -0.12 -0.10 -0.04 3.06 3.30 1ig4A18 TYR 35 HB3 0.51 0.06 -0.06 -0.04 2.98 3.45 1ig4A18 TYR 35 HD2 0.19 -0.06 -0.25 -0.04 7.15 6.99 1ig4A18 TYR 35 HE2 -0.03 0.06 -0.28 -0.04 6.85 6.56 1ig4A18 GLN 36 H 0.50 0.52 0.39 -0.55 8.47 9.33 1ig4A18 GLN 36 HA 0.02 -0.00 0.98 -0.75 4.36 4.61 1ig4A18 GLN 36 HB2 -0.12 -0.04 0.08 -0.04 2.15 2.03 1ig4A18 GLN 36 HB3 -0.13 0.09 0.19 -0.04 2.02 2.12 1ig4A18 GLN 36 HG2 -0.26 0.05 -0.05 -0.04 2.40 2.09 1ig4A18 GLN 36 HG3 -0.26 -0.06 0.01 -0.04 2.39 2.04 1ig4A18 GLN 36 HE21 -0.20 0.05 -0.06 -0.04 6.97 6.71 1ig4A18 GLN 36 HE22 -0.12 -0.02 -0.05 -0.04 7.69 7.46 1ig4A18 SER 37 H -0.46 0.69 0.36 -0.55 8.46 8.50 1ig4A18 SER 37 HA -3.57 0.06 0.26 -0.75 4.49 0.49 1ig4A18 SER 37 HB2 -0.56 0.02 0.20 -0.04 3.95 3.57 1ig4A18 SER 37 HB3 -0.46 -0.34 -0.04 -0.04 3.93 3.05 1ig4A18 PRO 38 HA -0.41 -0.07 -0.27 -0.51 4.44 3.18 1ig4A18 PRO 38 HB2 -0.01 0.13 -0.16 -0.04 2.28 2.21 1ig4A18 PRO 38 HB3 0.14 -0.03 -0.18 -0.04 2.02 1.91 1ig4A18 PRO 38 HG2 0.02 0.07 -0.08 -0.04 2.03 2.00 1ig4A18 PRO 38 HG3 0.39 0.08 -0.07 -0.04 2.03 2.38 1ig4A18 PRO 38 HD2 -0.17 0.03 0.09 -0.04 3.68 3.59 1ig4A18 PRO 38 HD3 -0.76 0.15 0.09 -0.04 3.65 3.09 1ig4A18 THR 39 H -0.24 -0.09 -0.21 -0.55 8.28 7.20 1ig4A18 THR 39 HA -0.11 0.20 0.54 -0.75 4.39 4.26 1ig4A18 THR 39 HB -0.04 0.14 -0.33 -0.04 4.32 4.05 1ig4A18 THR 39 HG23 0.02 -0.02 -0.14 -0.04 1.22 1.04 1ig4A18 GLY 40 H -0.24 -0.09 -0.14 -0.55 8.43 7.41 1ig4A18 GLY 40 HA2 -0.16 -0.01 0.26 -0.51 4.01 3.59 1ig4A18 GLY 40 HA3 -0.09 0.21 0.69 -0.51 4.01 4.31 1ig4A18 ASP 41 H -0.28 0.14 0.02 -0.55 8.40 7.73 1ig4A18 ASP 41 HA -0.35 0.05 0.43 -0.75 4.63 4.01 1ig4A18 ASP 41 HB2 -1.09 -0.03 -0.56 -0.04 2.71 0.99 1ig4A18 ASP 41 HB3 -0.73 -0.03 0.00 -0.04 2.70 1.90 1ig4A18 ARG 42 H -0.13 0.17 0.14 -0.55 8.46 8.08 1ig4A18 ARG 42 HA 0.00 0.07 0.68 -0.75 4.34 4.33 1ig4A18 ARG 42 HB2 -0.03 -0.02 0.14 -0.04 1.90 1.95 1ig4A18 ARG 42 HB3 0.02 -0.00 0.16 -0.04 1.80 1.94 1ig4A18 ARG 42 HG2 0.08 -0.02 -0.04 -0.04 1.67 1.65 1ig4A18 ARG 42 HG3 0.14 0.11 -0.04 -0.04 1.67 1.83 1ig4A18 ARG 42 HD2 0.06 0.04 -0.03 -0.04 3.22 3.26 1ig4A18 ARG 42 HD3 -0.02 -0.05 -0.00 -0.04 3.22 3.10 1ig4A18 ILE 43 H 0.21 0.57 0.49 -0.55 8.25 8.97 1ig4A18 ILE 43 HA 0.20 0.08 0.90 -0.75 4.18 4.60 1ig4A18 ILE 43 HB 0.55 0.19 0.03 -0.04 1.89 2.62 1ig4A18 ILE 43 HG12 0.57 0.02 -0.26 -0.04 1.49 1.79 1ig4A18 ILE 43 HG13 0.23 -0.22 -0.51 -0.04 1.21 0.66 1ig4A18 ILE 43 HG23 0.40 -0.11 -0.11 -0.04 0.93 1.07 1ig4A18 ILE 43 HD13 0.06 0.08 -0.52 -0.04 0.88 0.46 1ig4A18 ARG 44 H 0.22 0.01 0.21 -0.55 8.46 8.35 1ig4A18 ARG 44 HA 0.16 0.15 1.02 -0.75 4.34 4.91 1ig4A18 ARG 44 HB2 0.10 -0.04 0.01 -0.04 1.90 1.93 1ig4A18 ARG 44 HB3 -0.09 0.04 0.11 -0.04 1.80 1.83 1ig4A18 ARG 44 HG2 0.36 0.13 -0.57 -0.04 1.67 1.55 1ig4A18 ARG 44 HG3 0.19 -0.01 -0.17 -0.04 1.67 1.64 1ig4A18 ARG 44 HD2 0.19 0.01 -0.06 -0.04 3.22 3.31 1ig4A18 ARG 44 HD3 0.40 -0.00 -0.04 -0.04 3.22 3.54 1ig4A18 SER 45 H 0.26 -0.00 0.18 -0.55 8.46 8.35 1ig4A18 SER 45 HA 0.64 0.28 0.61 -0.75 4.49 5.27 1ig4A18 SER 45 HB2 -0.01 0.16 0.16 -0.04 3.95 4.22 1ig4A18 SER 45 HB3 0.09 -0.02 -0.27 -0.04 3.93 3.69 1ig4A18 LYS 46 H 0.09 0.19 0.17 -0.55 8.42 8.31 1ig4A18 LYS 46 HA -0.28 0.20 0.49 -0.75 4.32 3.98 1ig4A18 LYS 46 HB2 0.14 0.01 0.12 -0.04 1.87 2.10 1ig4A18 LYS 46 HB3 0.00 -0.03 0.09 -0.04 1.79 1.82 1ig4A18 LYS 46 HG2 -0.10 -0.07 -0.01 -0.04 1.46 1.24 1ig4A18 LYS 46 HG3 0.09 0.08 -0.00 -0.04 1.46 1.59 1ig4A18 LYS 46 HD2 0.13 0.43 0.06 -0.04 1.69 2.28 1ig4A18 LYS 46 HD3 0.09 -0.09 0.02 -0.04 1.68 1.66 1ig4A18 LYS 46 HE2 -0.01 -0.07 -0.14 -0.04 2.99 2.73 1ig4A18 LYS 46 HE3 0.02 -0.16 -0.35 -0.04 2.99 2.46 1ig4A18 VAL 47 H -0.01 0.07 0.01 -0.55 8.24 7.76 1ig4A18 VAL 47 HA -0.02 0.16 0.37 -0.75 4.13 3.89 1ig4A18 VAL 47 HB 0.00 -0.10 0.11 -0.04 2.12 2.10 1ig4A18 VAL 47 HG13 0.01 0.04 -0.13 -0.04 0.97 0.85 1ig4A18 VAL 47 HG23 -0.02 0.02 0.04 -0.04 0.95 0.95 1ig4A18 GLU 48 H 0.04 -0.00 -0.24 -0.55 8.60 7.85 1ig4A18 GLU 48 HA 0.07 0.11 0.33 -0.75 4.29 4.05 1ig4A18 GLU 48 HB2 0.10 -0.11 0.14 -0.04 2.09 2.19 1ig4A18 GLU 48 HB3 0.16 0.04 0.09 -0.04 1.99 2.23 1ig4A18 GLU 48 HG2 0.10 0.19 0.13 -0.04 2.34 2.73 1ig4A18 GLU 48 HG3 0.08 0.05 0.08 -0.04 2.34 2.50 1ig4A18 LEU 49 H -0.01 0.17 -0.55 -0.55 8.37 7.44 1ig4A18 LEU 49 HA 0.24 0.03 0.37 -0.75 4.35 4.24 1ig4A18 LEU 49 HB2 -0.35 -0.01 0.04 -0.04 1.64 1.27 1ig4A18 LEU 49 HB3 -0.37 0.09 0.19 -0.04 1.64 1.51 1ig4A18 LEU 49 HG -0.40 0.09 -0.35 -0.04 1.64 0.94 1ig4A18 LEU 49 HD13 -0.78 -0.01 -0.07 -0.04 0.93 0.03 1ig4A18 LEU 49 HD23 -1.47 -0.01 -0.10 -0.04 0.89 -0.73 1ig4A18 THR 50 H -0.08 0.53 -0.09 -0.55 8.28 8.10 1ig4A18 THR 50 HA -0.04 0.17 0.32 -0.75 4.39 4.08 1ig4A18 THR 50 HB -0.02 0.02 0.15 -0.04 4.32 4.43 1ig4A18 THR 50 HG23 -0.01 0.02 -0.22 -0.04 1.22 0.97 1ig4A18 ARG 51 H 0.06 0.28 -0.73 -0.55 8.46 7.52 1ig4A18 ARG 51 HA 0.06 0.02 0.32 -0.75 4.34 3.98 1ig4A18 ARG 51 HB2 0.11 0.19 0.21 -0.04 1.90 2.37 1ig4A18 ARG 51 HB3 0.08 -0.06 -0.00 -0.04 1.80 1.78 1ig4A18 ARG 51 HG2 0.04 0.03 -0.10 -0.04 1.67 1.60 1ig4A18 ARG 51 HG3 0.06 -0.17 -0.11 -0.04 1.67 1.40 1ig4A18 ARG 51 HD2 0.04 0.01 -0.04 -0.04 3.22 3.19 1ig4A18 ARG 51 HD3 0.03 -0.05 -0.10 -0.04 3.22 3.06 1ig4A18 TYR 52 H 0.25 0.38 0.04 -0.55 8.29 8.41 1ig4A18 TYR 52 HA 0.05 -0.01 0.35 -0.75 4.56 4.20 1ig4A18 TYR 52 HB2 0.12 -0.02 0.13 -0.04 3.06 3.26 1ig4A18 TYR 52 HB3 0.20 0.08 0.01 -0.04 2.98 3.23 1ig4A18 TYR 52 HD2 0.07 -0.02 0.01 -0.04 7.15 7.18 1ig4A18 TYR 52 HE2 -0.05 -0.09 -0.02 -0.04 6.85 6.65 1ig4A18 LEU 53 H 0.12 0.24 -0.80 -0.55 8.37 7.38 1ig4A18 LEU 53 HA -0.04 0.04 0.61 -0.75 4.35 4.21 1ig4A18 LEU 53 HB2 0.01 0.17 0.05 -0.04 1.64 1.82 1ig4A18 LEU 53 HB3 -0.00 -0.08 0.09 -0.04 1.64 1.60 1ig4A18 LEU 53 HG 0.17 -0.01 -0.10 -0.04 1.64 1.67 1ig4A18 LEU 53 HD13 -0.09 -0.01 -0.19 -0.04 0.93 0.59 1ig4A18 LEU 53 HD23 0.10 -0.02 -0.08 -0.04 0.89 0.84 1ig4A18 GLY 54 H 0.04 0.41 -0.25 -0.55 8.43 8.08 1ig4A18 GLY 54 HA2 0.01 0.01 0.37 -0.51 4.01 3.88 1ig4A18 GLY 54 HA3 -0.00 0.10 0.90 -0.51 4.01 4.49 1ig4A18 PRO 55 HA 0.01 0.11 0.40 -0.51 4.44 4.45 1ig4A18 PRO 55 HB2 0.01 0.02 0.01 -0.04 2.28 2.27 1ig4A18 PRO 55 HB3 0.01 0.02 0.11 -0.04 2.02 2.12 1ig4A18 PRO 55 HG2 0.01 0.02 0.06 -0.04 2.03 2.08 1ig4A18 PRO 55 HG3 0.01 0.04 0.08 -0.04 2.03 2.12 1ig4A18 PRO 55 HD2 0.01 0.12 0.24 -0.04 3.68 4.00 1ig4A18 PRO 55 HD3 0.02 0.17 0.20 -0.04 3.65 3.99 1ig4A18 ALA 56 H 0.00 0.13 -0.30 -0.55 8.40 7.69 1ig4A18 ALA 56 HA 0.00 0.14 0.72 -0.75 4.34 4.45 1ig4A18 ALA 56 HB3 0.00 0.01 0.05 -0.04 1.41 1.43 1ig4A18 CYS 57 H -0.00 0.37 -0.62 -0.55 8.50 7.70 1ig4A18 CYS 57 HA -0.00 0.13 0.73 -0.75 4.58 4.68 1ig4A18 CYS 57 HB2 -0.01 0.18 -0.24 -0.04 2.97 2.87 1ig4A18 CYS 57 HB3 -0.02 -0.05 0.10 -0.04 2.97 2.96 1ig4A18 ASP 58 H -0.00 0.18 -0.37 -0.55 8.40 7.66 1ig4A18 ASP 58 HA -0.02 0.05 0.32 -0.75 4.63 4.22 1ig4A18 ASP 58 HB2 0.00 0.08 0.04 -0.04 2.71 2.79 1ig4A18 ASP 58 HB3 0.00 -0.09 -0.06 -0.04 2.70 2.51 1ig4A18 LEU 59 H -0.02 0.10 0.00 -0.55 8.37 7.91 1ig4A18 LEU 59 HA 0.02 0.21 0.76 -0.75 4.35 4.58 1ig4A18 LEU 59 HB2 -0.11 -0.03 0.10 -0.04 1.64 1.56 1ig4A18 LEU 59 HB3 0.01 -0.08 0.17 -0.04 1.64 1.69 1ig4A18 LEU 59 HG -0.08 0.17 -0.70 -0.04 1.64 0.98 1ig4A18 LEU 59 HD13 -0.34 0.00 -0.13 -0.04 0.93 0.42 1ig4A18 LEU 59 HD23 -0.04 0.04 0.03 -0.04 0.89 0.89 1ig4A18 THR 60 H 0.03 0.23 -0.05 -0.55 8.28 7.94 1ig4A18 THR 60 HA 0.04 0.07 0.40 -0.75 4.39 4.14 1ig4A18 THR 60 HB 0.02 0.05 -0.05 -0.04 4.32 4.30 1ig4A18 THR 60 HG23 0.01 0.01 0.06 -0.04 1.22 1.25 1ig4A18 LEU 61 H 0.07 -0.01 -0.46 -0.55 8.37 7.43 1ig4A18 LEU 61 HA 0.03 0.12 0.57 -0.75 4.35 4.32 1ig4A18 LEU 61 HB2 0.12 0.04 -0.00 -0.04 1.64 1.75 1ig4A18 LEU 61 HB3 0.10 -0.06 -0.01 -0.04 1.64 1.63 1ig4A18 LEU 61 HG 0.04 -0.09 -0.17 -0.04 1.64 1.37 1ig4A18 LEU 61 HD13 0.17 0.03 -0.03 -0.04 0.93 1.06 1ig4A18 LEU 61 HD23 -0.02 0.01 -0.01 -0.04 0.89 0.83 1ig4A18 PHE 62 H 0.17 0.04 -0.24 -0.55 8.34 7.76 1ig4A18 PHE 62 HA -0.07 0.08 0.33 -0.75 4.62 4.21 1ig4A18 PHE 62 HB2 -0.12 0.05 0.04 -0.04 3.15 3.09 1ig4A18 PHE 62 HB3 -0.09 0.11 0.16 -0.04 3.06 3.19 1ig4A18 PHE 62 HD2 -0.18 0.03 -0.32 -0.04 7.28 6.77 1ig4A18 PHE 62 HE2 -0.39 -0.07 -0.27 -0.04 7.38 6.61 1ig4A18 PHE 62 HZ -0.76 0.03 -0.15 -0.04 7.32 6.40 1ig4A18 ASP 63 H -0.51 0.24 0.33 -0.55 8.40 7.91 1ig4A18 ASP 63 HA -0.05 0.15 0.62 -0.75 4.63 4.59 1ig4A18 ASP 63 HB2 -0.17 0.24 0.22 -0.04 2.71 2.96 1ig4A18 ASP 63 HB3 -0.25 -0.29 0.13 -0.04 2.70 2.25 1ig4A18 PHE 64 H 0.16 0.18 0.18 -0.55 8.34 8.31 1ig4A18 PHE 64 HA 0.08 0.16 0.43 -0.75 4.62 4.52 1ig4A18 PHE 64 HB2 0.09 -0.01 0.13 -0.04 3.15 3.32 1ig4A18 PHE 64 HB3 0.04 -0.07 0.26 -0.04 3.06 3.25 1ig4A18 PHE 64 HD2 0.10 -0.13 0.02 -0.04 7.28 7.23 1ig4A18 PHE 64 HE2 0.12 0.20 0.15 -0.04 7.38 7.81 1ig4A18 PHE 64 HZ -0.06 -0.04 0.18 -0.04 7.32 7.36 1ig4A18 LYS 65 H 0.31 0.08 0.10 -0.55 8.42 8.35 1ig4A18 LYS 65 HA -0.17 0.09 0.33 -0.75 4.32 3.82 1ig4A18 LYS 65 HB2 0.21 -0.07 0.16 -0.04 1.87 2.13 1ig4A18 LYS 65 HB3 0.05 0.04 -0.06 -0.04 1.79 1.78 1ig4A18 LYS 65 HG2 0.09 0.01 0.04 -0.04 1.46 1.56 1ig4A18 LYS 65 HG3 0.04 0.05 0.09 -0.04 1.46 1.59 1ig4A18 LYS 65 HD2 0.14 -0.01 0.06 -0.04 1.69 1.84 1ig4A18 LYS 65 HD3 0.34 -0.05 0.08 -0.04 1.68 2.01 1ig4A18 LYS 65 HE2 0.20 0.15 0.14 -0.04 2.99 3.43 1ig4A18 LYS 65 HE3 0.13 -0.03 0.06 -0.04 2.99 3.11 1ig4A18 GLN 66 H -0.09 -0.20 -0.81 -0.55 8.47 6.82 1ig4A18 GLN 66 HA -0.07 0.20 0.67 -0.75 4.36 4.40 1ig4A18 GLN 66 HB2 -0.09 -0.15 -0.03 -0.04 2.15 1.85 1ig4A18 GLN 66 HB3 -0.15 0.01 -0.13 -0.04 2.02 1.72 1ig4A18 GLN 66 HG2 -0.06 0.05 -0.06 -0.04 2.40 2.29 1ig4A18 GLN 66 HG3 -0.04 0.02 -0.12 -0.04 2.39 2.21 1ig4A18 GLN 66 HE21 -0.02 0.00 -0.07 -0.04 6.97 6.85 1ig4A18 GLN 66 HE22 -0.02 0.01 -0.04 -0.04 7.69 7.60 1ig4A18 GLY 67 H -0.40 0.01 -0.17 -0.55 8.43 7.33 1ig4A18 GLY 67 HA2 -1.14 0.10 0.35 -0.51 4.01 2.81 1ig4A18 GLY 67 HA3 -0.25 0.12 0.52 -0.51 4.01 3.90 1ig4A18 ILE 68 H -0.64 0.02 0.19 -0.55 8.25 7.27 1ig4A18 ILE 68 HA -0.16 0.05 0.47 -0.75 4.18 3.78 1ig4A18 ILE 68 HB -0.09 0.04 -0.21 -0.04 1.89 1.59 1ig4A18 ILE 68 HG12 -0.18 -0.02 -0.88 -0.04 1.49 0.37 1ig4A18 ILE 68 HG13 -0.18 -0.10 -0.04 -0.04 1.21 0.85 1ig4A18 ILE 68 HG23 -0.07 0.03 -0.13 -0.04 0.93 0.72 1ig4A18 ILE 68 HD13 -0.07 0.02 -0.15 -0.04 0.88 0.63 1ig4A18 LEU 69 H -0.06 0.24 -0.05 -0.55 8.37 7.95 1ig4A18 LEU 69 HA -0.00 0.12 0.57 -0.75 4.35 4.28 1ig4A18 LEU 69 HB2 -0.01 0.06 0.15 -0.04 1.64 1.79 1ig4A18 LEU 69 HB3 0.02 0.04 0.02 -0.04 1.64 1.67 1ig4A18 LEU 69 HG 0.08 -0.04 -0.05 -0.04 1.64 1.59 1ig4A18 LEU 69 HD13 -0.01 -0.00 0.00 -0.04 0.93 0.88 1ig4A18 LEU 69 HD23 0.10 -0.03 -0.18 -0.04 0.89 0.74 1ig4A18 CYS 70 H -0.01 0.28 -0.04 -0.55 8.50 8.18 1ig4A18 CYS 70 HA 0.02 0.02 0.24 -0.75 4.58 4.10 1ig4A18 CYS 70 HB2 0.00 0.04 0.17 -0.04 2.97 3.14 1ig4A18 CYS 70 HB3 0.01 -0.01 0.02 -0.04 2.97 2.95 1ig4A18 TYR 71 H 0.07 -0.02 -0.08 -0.55 8.29 7.71 1ig4A18 TYR 71 HA -0.01 -0.02 0.31 -0.75 4.56 4.08 1ig4A18 TYR 71 HB2 -0.01 -0.07 -0.55 -0.04 3.06 2.39 1ig4A18 TYR 71 HB3 -0.01 0.15 0.12 -0.04 2.98 3.20 1ig4A18 TYR 71 HD2 -0.00 -0.03 -0.20 -0.04 7.15 6.88 1ig4A18 TYR 71 HE2 -0.00 -0.02 -0.04 -0.04 6.85 6.74 1ig4A18 PRO 72 HA 0.01 0.00 0.36 -0.51 4.44 4.30 1ig4A18 PRO 72 HB2 -0.05 0.44 -0.20 -0.04 2.28 2.43 1ig4A18 PRO 72 HB3 -0.04 -0.07 -0.00 -0.04 2.02 1.87 1ig4A18 PRO 72 HG2 -0.18 0.04 0.03 -0.04 2.03 1.88 1ig4A18 PRO 72 HG3 -0.12 -0.03 0.02 -0.04 2.03 1.86 1ig4A18 PRO 72 HD2 -0.47 0.06 0.14 -0.04 3.68 3.37 1ig4A18 PRO 72 HD3 -0.14 0.03 0.09 -0.04 3.65 3.59 1ig4A18 ALA 73 H 0.04 0.10 0.16 -0.55 8.40 8.15 1ig4A18 ALA 73 HA 0.11 0.05 0.41 -0.75 4.34 4.16 1ig4A18 ALA 73 HB3 0.04 -0.01 0.11 -0.04 1.41 1.51 1ig4A18 PRO 74 HA 0.01 0.04 0.40 -0.51 4.44 4.38 1ig4A18 PRO 74 HB2 0.00 0.01 0.16 -0.04 2.28 2.41 1ig4A18 PRO 74 HB3 0.01 -0.01 0.09 -0.04 2.02 2.07 1ig4A18 PRO 74 HG2 -0.00 0.06 0.05 -0.04 2.03 2.10 1ig4A18 PRO 74 HG3 0.01 0.01 0.07 -0.04 2.03 2.07 1ig4A18 PRO 74 HD2 0.01 -0.03 0.05 -0.04 3.68 3.67 1ig4A18 PRO 74 HD3 0.02 0.08 0.15 -0.04 3.65 3.86 1ig4A18 LYS 75 H 0.01 0.45 0.11 -0.55 8.42 8.44 1ig4A18 LYS 75 HA -0.01 0.05 0.15 -0.75 4.32 3.75 1ig4A18 LYS 75 HB2 -0.01 0.09 -0.57 -0.04 1.87 1.34 1ig4A18 LYS 75 HB3 -0.01 -0.02 0.05 -0.04 1.79 1.76 1ig4A18 LYS 75 HG2 -0.00 0.00 0.01 -0.04 1.46 1.43 1ig4A18 LYS 75 HG3 0.00 0.00 -0.03 -0.04 1.46 1.39 1ig4A18 LYS 75 HD2 -0.01 0.01 -0.05 -0.04 1.69 1.60 1ig4A18 LYS 75 HD3 -0.00 -0.02 -0.02 -0.04 1.68 1.60 1ig4A18 LYS 75 HE2 0.00 -0.02 -0.13 -0.04 2.99 2.79 1ig4A18 LYS 75 HE3 -0.00 -0.01 -0.06 -0.04 2.99 2.88