============================================================================= 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 -2.611 9.417 5.411 -99.200 -91.000 TRP6 5 1.020 -1.161 7.691 4.601 -99.200 -91.000 TRP 15 1.040 8.735 3.623 7.930 -99.200 -91.000 TRP6 15 1.020 7.984 2.569 5.915 -99.200 -91.000 PHE 21 1.000 -13.946 -0.169 6.392 -99.200 -91.000 TYR 34 0.840 -3.853 2.118 -0.036 -99.200 -91.000 TYR 35 0.840 0.694 -0.059 4.897 -99.200 -91.000 TYR 52 0.840 12.384 4.863 0.840 -99.200 -91.000 PHE 62 1.000 4.214 -3.211 7.672 -99.200 -91.000 PHE 64 1.000 -2.079 -4.619 3.186 -99.200 -91.000 TYR 71 0.840 10.942 -9.695 16.101 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ig4A20 MET 1 H 0.03 0.00 0.02 -0.55 8.47 7.98 1ig4A20 MET 1 HA 0.04 0.01 0.17 -0.75 4.52 3.97 1ig4A20 MET 1 HB2 0.03 0.03 0.07 -0.04 2.15 2.24 1ig4A20 MET 1 HB3 0.05 -0.02 0.14 -0.04 2.03 2.15 1ig4A20 MET 1 HG2 0.04 -0.00 -0.01 -0.04 2.63 2.62 1ig4A20 MET 1 HG3 0.03 0.01 0.03 -0.04 2.56 2.59 1ig4A20 MET 1 HE3 0.02 0.00 0.01 -0.04 2.10 2.10 1ig4A20 ALA 2 H 0.06 0.20 0.09 -0.55 8.40 8.20 1ig4A20 ALA 2 HA 0.15 0.05 0.30 -0.75 4.34 4.08 1ig4A20 ALA 2 HB3 0.17 0.00 -0.13 -0.04 1.41 1.41 1ig4A20 GLU 3 H 0.07 -0.04 -0.60 -0.55 8.60 7.48 1ig4A20 GLU 3 HA 0.02 -0.03 0.22 -0.75 4.29 3.74 1ig4A20 GLU 3 HB2 -0.04 0.19 -0.41 -0.04 2.09 1.79 1ig4A20 GLU 3 HB3 -0.08 0.09 0.12 -0.04 1.99 2.07 1ig4A20 GLU 3 HG2 0.03 -0.15 -0.16 -0.04 2.34 2.02 1ig4A20 GLU 3 HG3 -0.02 -0.00 -0.14 -0.04 2.34 2.14 1ig4A20 ASP 4 H 0.12 0.36 -0.67 -0.55 8.40 7.66 1ig4A20 ASP 4 HA 0.13 -0.06 0.36 -0.75 4.63 4.31 1ig4A20 ASP 4 HB2 0.04 -0.14 -0.30 -0.04 2.71 2.26 1ig4A20 ASP 4 HB3 0.02 0.13 0.23 -0.04 2.70 3.04 1ig4A20 TRP 5 H 0.41 -0.01 0.08 -0.55 7.97 7.90 1ig4A20 TRP 5 HA 0.03 0.11 0.49 -0.75 4.62 4.49 1ig4A20 TRP 5 HB2 0.02 -0.08 0.10 -0.04 3.23 3.22 1ig4A20 TRP 5 HB3 0.03 0.04 -0.05 -0.04 3.23 3.22 1ig4A20 TRP 5 HD1 -0.00 0.09 0.01 -0.04 7.22 7.28 1ig4A20 TRP 5 HE1 -0.03 -0.08 -0.06 -0.04 10.20 9.99 1ig4A20 TRP 5 HE3 0.07 0.02 -0.24 -0.04 7.59 7.40 1ig4A20 TRP 5 HZ2 -0.05 -0.06 -0.09 -0.04 7.44 7.20 1ig4A20 TRP 5 HZ3 0.10 0.00 -0.14 -0.04 7.13 7.06 1ig4A20 TRP 5 HH2 0.04 -0.06 -0.31 -0.04 7.19 6.82 1ig4A20 LEU 6 H 0.14 0.48 0.32 -0.55 8.37 8.76 1ig4A20 LEU 6 HA 0.12 0.09 0.96 -0.75 4.35 4.77 1ig4A20 LEU 6 HB2 0.04 0.21 0.25 -0.04 1.64 2.10 1ig4A20 LEU 6 HB3 0.06 -0.09 0.18 -0.04 1.64 1.74 1ig4A20 LEU 6 HG 0.01 0.04 -0.27 -0.04 1.64 1.38 1ig4A20 LEU 6 HD13 -0.02 -0.01 0.06 -0.04 0.93 0.92 1ig4A20 LEU 6 HD23 0.05 0.00 -0.03 -0.04 0.89 0.86 1ig4A20 ASP 7 H 0.11 0.05 0.19 -0.55 8.40 8.19 1ig4A20 ASP 7 HA 0.17 0.15 0.48 -0.75 4.63 4.67 1ig4A20 ASP 7 HB2 0.09 -0.02 0.10 -0.04 2.71 2.84 1ig4A20 ASP 7 HB3 0.11 -0.03 0.12 -0.04 2.70 2.85 1ig4A20 CYS 8 H 0.19 0.21 0.06 -0.55 8.50 8.42 1ig4A20 CYS 8 HA 0.12 0.22 0.63 -0.75 4.58 4.80 1ig4A20 CYS 8 HB2 0.31 0.07 -0.62 -0.04 2.97 2.70 1ig4A20 CYS 8 HB3 0.43 -0.08 -0.49 -0.04 2.97 2.79 1ig4A20 PRO 9 HA 0.07 0.12 0.39 -0.51 4.44 4.52 1ig4A20 PRO 9 HB2 0.01 0.08 0.02 -0.04 2.28 2.35 1ig4A20 PRO 9 HB3 0.04 -0.00 0.05 -0.04 2.02 2.06 1ig4A20 PRO 9 HG2 -0.00 0.07 -0.04 -0.04 2.03 2.02 1ig4A20 PRO 9 HG3 0.02 0.02 -0.00 -0.04 2.03 2.03 1ig4A20 PRO 9 HD2 0.03 0.29 0.14 -0.04 3.68 4.09 1ig4A20 PRO 9 HD3 0.06 0.08 -0.05 -0.04 3.65 3.70 1ig4A20 ALA 10 H 0.00 0.18 -0.76 -0.55 8.40 7.29 1ig4A20 ALA 10 HA -0.04 0.04 -0.05 -0.75 4.34 3.53 1ig4A20 ALA 10 HB3 -0.02 -0.01 -0.40 -0.04 1.41 0.94 1ig4A20 LEU 11 H -0.15 0.10 -0.68 -0.55 8.37 7.09 1ig4A20 LEU 11 HA -0.25 0.17 0.77 -0.75 4.35 4.29 1ig4A20 LEU 11 HB2 -1.87 -0.02 -0.01 -0.04 1.64 -0.30 1ig4A20 LEU 11 HB3 -0.93 0.02 -0.08 -0.04 1.64 0.61 1ig4A20 LEU 11 HG -0.59 0.20 -0.57 -0.04 1.64 0.65 1ig4A20 LEU 11 HD13 -2.13 -0.01 -0.21 -0.04 0.93 -1.46 1ig4A20 LEU 11 HD23 -0.67 -0.00 -0.09 -0.04 0.89 0.09 1ig4A20 GLY 12 H 0.07 0.21 0.14 -0.55 8.43 8.30 1ig4A20 GLY 12 HA2 0.10 0.09 0.36 -0.51 4.01 4.05 1ig4A20 GLY 12 HA3 0.20 0.08 0.37 -0.51 4.01 4.15 1ig4A20 PRO 13 HA 0.13 0.04 0.53 -0.51 4.44 4.63 1ig4A20 PRO 13 HB2 0.07 0.06 0.04 -0.04 2.28 2.41 1ig4A20 PRO 13 HB3 0.07 0.01 0.12 -0.04 2.02 2.19 1ig4A20 PRO 13 HG2 0.08 0.05 0.16 -0.04 2.03 2.28 1ig4A20 PRO 13 HG3 0.06 0.04 0.11 -0.04 2.03 2.20 1ig4A20 PRO 13 HD2 0.14 0.13 0.22 -0.04 3.68 4.13 1ig4A20 PRO 13 HD3 0.09 0.14 0.20 -0.04 3.65 4.05 1ig4A20 GLY 14 H 0.13 0.15 0.19 -0.55 8.43 8.35 1ig4A20 GLY 14 HA2 0.02 -0.03 0.40 -0.51 4.01 3.89 1ig4A20 GLY 14 HA3 -0.01 0.34 1.05 -0.51 4.01 4.89 1ig4A20 TRP 15 H 0.36 0.15 -0.33 -0.55 7.97 7.60 1ig4A20 TRP 15 HA 0.12 0.34 0.22 -0.75 4.62 4.54 1ig4A20 TRP 15 HB2 0.10 0.20 0.23 -0.04 3.23 3.72 1ig4A20 TRP 15 HB3 0.15 -0.02 -0.00 -0.04 3.23 3.32 1ig4A20 TRP 15 HD1 0.07 0.02 -0.19 -0.04 7.22 7.08 1ig4A20 TRP 15 HE1 0.06 0.05 -0.11 -0.04 10.20 10.15 1ig4A20 TRP 15 HE3 0.17 0.09 -0.16 -0.04 7.59 7.65 1ig4A20 TRP 15 HZ2 0.09 0.06 -0.10 -0.04 7.44 7.45 1ig4A20 TRP 15 HZ3 0.07 -0.02 -0.30 -0.04 7.13 6.84 1ig4A20 TRP 15 HH2 0.05 -0.02 -0.09 -0.04 7.19 7.09 1ig4A20 LYS 16 H 0.40 0.37 0.35 -0.55 8.42 8.99 1ig4A20 LYS 16 HA 0.33 0.17 0.84 -0.75 4.32 4.91 1ig4A20 LYS 16 HB2 0.24 -0.13 0.12 -0.04 1.87 2.06 1ig4A20 LYS 16 HB3 0.57 -0.02 0.02 -0.04 1.79 2.32 1ig4A20 LYS 16 HG2 0.17 0.19 -0.71 -0.04 1.46 1.06 1ig4A20 LYS 16 HG3 0.04 -0.02 -0.11 -0.04 1.46 1.33 1ig4A20 LYS 16 HD2 0.26 0.13 -0.29 -0.04 1.69 1.74 1ig4A20 LYS 16 HD3 0.13 -0.07 -0.16 -0.04 1.68 1.54 1ig4A20 LYS 16 HE2 0.01 -0.05 -0.09 -0.04 2.99 2.82 1ig4A20 LYS 16 HE3 0.13 -0.02 -0.15 -0.04 2.99 2.91 1ig4A20 ARG 17 H 0.33 0.96 0.33 -0.55 8.46 9.52 1ig4A20 ARG 17 HA 0.24 0.25 1.05 -0.75 4.34 5.14 1ig4A20 ARG 17 HB2 0.40 -0.06 -0.16 -0.04 1.90 2.04 1ig4A20 ARG 17 HB3 0.17 0.15 0.06 -0.04 1.80 2.13 1ig4A20 ARG 17 HG2 -0.02 -0.08 -0.43 -0.04 1.67 1.10 1ig4A20 ARG 17 HG3 0.18 -0.01 -0.16 -0.04 1.67 1.64 1ig4A20 ARG 17 HD2 0.01 -0.03 -0.29 -0.04 3.22 2.87 1ig4A20 ARG 17 HD3 0.09 -0.12 -0.26 -0.04 3.22 2.89 1ig4A20 ARG 18 H -0.59 0.64 0.36 -0.55 8.46 8.32 1ig4A20 ARG 18 HA -0.40 0.18 0.93 -0.75 4.34 4.29 1ig4A20 ARG 18 HB2 -1.71 -0.05 -0.09 -0.04 1.90 0.01 1ig4A20 ARG 18 HB3 -2.17 -0.06 0.04 -0.04 1.80 -0.43 1ig4A20 ARG 18 HG2 -0.86 -0.02 -0.18 -0.04 1.67 0.57 1ig4A20 ARG 18 HG3 -0.52 -0.06 -0.39 -0.04 1.67 0.66 1ig4A20 ARG 18 HD2 -0.33 -0.14 0.29 -0.04 3.22 3.00 1ig4A20 ARG 18 HD3 -0.30 0.46 -0.17 -0.04 3.22 3.17 1ig4A20 GLU 19 H -0.23 0.24 0.19 -0.55 8.60 8.25 1ig4A20 GLU 19 HA -0.20 0.10 0.75 -0.75 4.29 4.19 1ig4A20 GLU 19 HB2 -0.11 0.02 0.16 -0.04 2.09 2.12 1ig4A20 GLU 19 HB3 -0.13 -0.03 -0.07 -0.04 1.99 1.72 1ig4A20 GLU 19 HG2 -0.19 -0.02 -0.12 -0.04 2.34 1.98 1ig4A20 GLU 19 HG3 -0.15 0.06 -0.12 -0.04 2.34 2.09 1ig4A20 VAL 20 H -0.06 0.71 0.13 -0.55 8.24 8.46 1ig4A20 VAL 20 HA -0.02 0.15 0.83 -0.75 4.13 4.33 1ig4A20 VAL 20 HB 0.17 -0.05 0.37 -0.04 2.12 2.56 1ig4A20 VAL 20 HG13 -0.03 -0.04 -0.04 -0.04 0.97 0.82 1ig4A20 VAL 20 HG23 -0.12 0.03 -0.03 -0.04 0.95 0.79 1ig4A20 PHE 21 H 0.15 0.25 0.07 -0.55 8.34 8.26 1ig4A20 PHE 21 HA 0.01 0.19 0.67 -0.75 4.62 4.74 1ig4A20 PHE 21 HB2 -0.01 -0.02 0.15 -0.04 3.15 3.22 1ig4A20 PHE 21 HB3 -0.00 0.02 0.24 -0.04 3.06 3.28 1ig4A20 PHE 21 HD2 -0.00 0.04 -0.11 -0.04 7.28 7.17 1ig4A20 PHE 21 HE2 -0.00 0.05 -0.04 -0.04 7.38 7.35 1ig4A20 PHE 21 HZ 0.00 -0.03 -0.02 -0.04 7.32 7.23 1ig4A20 ARG 22 H 0.08 0.22 -0.63 -0.55 8.46 7.58 1ig4A20 ARG 22 HA 0.06 -0.05 0.28 -0.75 4.34 3.89 1ig4A20 ARG 22 HB2 0.15 0.27 -0.53 -0.04 1.90 1.75 1ig4A20 ARG 22 HB3 0.08 -0.20 0.10 -0.04 1.80 1.73 1ig4A20 ARG 22 HG2 0.07 0.07 -0.05 -0.04 1.67 1.71 1ig4A20 ARG 22 HG3 0.07 0.18 -0.08 -0.04 1.67 1.79 1ig4A20 ARG 22 HD2 0.05 -0.14 -0.48 -0.04 3.22 2.61 1ig4A20 ARG 22 HD3 0.05 -0.21 0.06 -0.04 3.22 3.08 1ig4A20 LYS 23 H 0.04 -0.07 0.18 -0.55 8.42 8.03 1ig4A20 LYS 23 HA 0.03 0.28 0.86 -0.75 4.32 4.74 1ig4A20 LYS 23 HB2 0.02 -0.03 -0.19 -0.04 1.87 1.63 1ig4A20 LYS 23 HB3 0.02 -0.02 0.00 -0.04 1.79 1.75 1ig4A20 LYS 23 HG2 0.01 -0.03 -0.04 -0.04 1.46 1.37 1ig4A20 LYS 23 HG3 0.01 0.03 0.10 -0.04 1.46 1.56 1ig4A20 LYS 23 HD2 0.01 -0.05 -0.07 -0.04 1.69 1.54 1ig4A20 LYS 23 HD3 0.01 -0.01 -0.01 -0.04 1.68 1.63 1ig4A20 LYS 23 HE2 0.03 0.07 0.14 -0.04 2.99 3.19 1ig4A20 LYS 23 HE3 0.04 -0.04 -0.41 -0.04 2.99 2.54 1ig4A20 SER 24 H 0.03 0.02 0.25 -0.55 8.46 8.22 1ig4A20 SER 24 HA 0.02 0.11 0.31 -0.75 4.49 4.18 1ig4A20 SER 24 HB2 0.01 0.35 0.24 -0.04 3.95 4.51 1ig4A20 SER 24 HB3 0.01 -0.06 -0.29 -0.04 3.93 3.55 1ig4A20 GLY 25 H 0.01 0.26 0.09 -0.55 8.43 8.24 1ig4A20 GLY 25 HA2 0.01 0.08 0.39 -0.51 4.01 3.99 1ig4A20 GLY 25 HA3 0.02 0.10 0.90 -0.51 4.01 4.51 1ig4A20 ALA 26 H 0.02 0.04 0.12 -0.55 8.40 8.03 1ig4A20 ALA 26 HA 0.02 0.23 0.73 -0.75 4.34 4.57 1ig4A20 ALA 26 HB3 0.02 0.03 -0.00 -0.04 1.41 1.41 1ig4A20 THR 27 H 0.03 0.02 0.18 -0.55 8.28 7.96 1ig4A20 THR 27 HA 0.03 0.16 0.42 -0.75 4.39 4.24 1ig4A20 THR 27 HB 0.04 0.02 0.10 -0.04 4.32 4.44 1ig4A20 THR 27 HG23 0.03 0.02 0.05 -0.04 1.22 1.27 1ig4A20 CYS 28 H 0.03 -0.14 -0.76 -0.55 8.50 7.08 1ig4A20 CYS 28 HA 0.05 -0.14 0.23 -0.75 4.58 3.97 1ig4A20 CYS 28 HB2 0.03 0.13 -0.22 -0.04 2.97 2.87 1ig4A20 CYS 28 HB3 0.03 -0.25 -0.22 -0.04 2.97 2.49 1ig4A20 GLY 29 H 0.10 0.16 0.04 -0.55 8.43 8.19 1ig4A20 GLY 29 HA2 0.12 0.02 0.30 -0.51 4.01 3.94 1ig4A20 GLY 29 HA3 0.08 0.18 0.77 -0.51 4.01 4.53 1ig4A20 ARG 30 H 0.10 0.18 -0.15 -0.55 8.46 8.04 1ig4A20 ARG 30 HA 0.06 0.11 0.53 -0.75 4.34 4.28 1ig4A20 ARG 30 HB2 0.06 0.02 0.07 -0.04 1.90 2.01 1ig4A20 ARG 30 HB3 0.03 -0.06 -0.00 -0.04 1.80 1.72 1ig4A20 ARG 30 HG2 0.03 0.00 -0.01 -0.04 1.67 1.66 1ig4A20 ARG 30 HG3 0.04 0.16 -0.04 -0.04 1.67 1.79 1ig4A20 ARG 30 HD2 0.03 -0.05 0.02 -0.04 3.22 3.18 1ig4A20 ARG 30 HD3 0.02 -0.03 0.00 -0.04 3.22 3.17 1ig4A20 SER 31 H -0.09 0.13 0.07 -0.55 8.46 8.03 1ig4A20 SER 31 HA -0.34 0.34 0.88 -0.75 4.49 4.62 1ig4A20 SER 31 HB2 -0.62 -0.01 -0.03 -0.04 3.95 3.25 1ig4A20 SER 31 HB3 -1.64 0.07 -0.13 -0.04 3.93 2.19 1ig4A20 ASP 32 H -0.01 0.57 0.24 -0.55 8.40 8.66 1ig4A20 ASP 32 HA 0.02 0.12 0.85 -0.75 4.63 4.86 1ig4A20 ASP 32 HB2 0.28 -0.02 0.21 -0.04 2.71 3.14 1ig4A20 ASP 32 HB3 -0.12 0.06 0.02 -0.04 2.70 2.62 1ig4A20 THR 33 H -0.32 0.18 0.23 -0.55 8.28 7.82 1ig4A20 THR 33 HA -0.28 0.22 1.08 -0.75 4.39 4.66 1ig4A20 THR 33 HB -0.53 0.10 0.24 -0.04 4.32 4.08 1ig4A20 THR 33 HG23 -0.22 0.00 -0.28 -0.04 1.22 0.68 1ig4A20 TYR 34 H -0.27 0.46 0.39 -0.55 8.29 8.33 1ig4A20 TYR 34 HA -0.78 0.14 0.96 -0.75 4.56 4.13 1ig4A20 TYR 34 HB2 -0.25 -0.02 0.12 -0.04 3.06 2.88 1ig4A20 TYR 34 HB3 0.02 0.05 0.11 -0.04 2.98 3.12 1ig4A20 TYR 34 HD2 -0.12 0.06 0.01 -0.04 7.15 7.06 1ig4A20 TYR 34 HE2 -0.02 -0.01 -0.00 -0.04 6.85 6.77 1ig4A20 TYR 35 H -0.01 0.43 0.27 -0.55 8.29 8.43 1ig4A20 TYR 35 HA 0.58 0.29 1.06 -0.75 4.56 5.74 1ig4A20 TYR 35 HB2 0.51 -0.10 -0.10 -0.04 3.06 3.32 1ig4A20 TYR 35 HB3 0.42 0.18 0.08 -0.04 2.98 3.61 1ig4A20 TYR 35 HD2 0.13 -0.03 -0.25 -0.04 7.15 6.97 1ig4A20 TYR 35 HE2 -0.16 -0.05 -0.44 -0.04 6.85 6.16 1ig4A20 GLN 36 H 0.52 0.38 0.33 -0.55 8.47 9.16 1ig4A20 GLN 36 HA 0.02 -0.01 1.09 -0.75 4.36 4.70 1ig4A20 GLN 36 HB2 -0.21 -0.06 0.02 -0.04 2.15 1.87 1ig4A20 GLN 36 HB3 -0.13 0.08 0.15 -0.04 2.02 2.08 1ig4A20 GLN 36 HG2 -0.27 0.03 -0.02 -0.04 2.40 2.10 1ig4A20 GLN 36 HG3 -0.21 -0.13 -0.10 -0.04 2.39 1.90 1ig4A20 GLN 36 HE21 -0.20 0.35 -0.12 -0.04 6.97 6.96 1ig4A20 GLN 36 HE22 -0.19 -0.02 -0.11 -0.04 7.69 7.33 1ig4A20 SER 37 H -0.41 0.79 0.34 -0.55 8.46 8.64 1ig4A20 SER 37 HA -2.73 0.08 0.28 -0.75 4.49 1.36 1ig4A20 SER 37 HB2 -0.17 0.10 0.07 -0.04 3.95 3.90 1ig4A20 SER 37 HB3 -0.59 0.13 0.14 -0.04 3.93 3.57 1ig4A20 PRO 38 HA -0.31 -0.03 -0.12 -0.51 4.44 3.47 1ig4A20 PRO 38 HB2 -0.02 0.22 0.12 -0.04 2.28 2.56 1ig4A20 PRO 38 HB3 0.04 -0.11 -0.21 -0.04 2.02 1.69 1ig4A20 PRO 38 HG2 -0.02 0.06 -0.06 -0.04 2.03 1.97 1ig4A20 PRO 38 HG3 0.28 0.04 -0.05 -0.04 2.03 2.26 1ig4A20 PRO 38 HD2 -0.17 0.07 0.08 -0.04 3.68 3.62 1ig4A20 PRO 38 HD3 -1.25 0.13 0.10 -0.04 3.65 2.59 1ig4A20 THR 39 H -0.21 -0.10 -0.37 -0.55 8.28 7.05 1ig4A20 THR 39 HA -0.09 0.13 0.40 -0.75 4.39 4.08 1ig4A20 THR 39 HB -0.03 0.23 -0.32 -0.04 4.32 4.15 1ig4A20 THR 39 HG23 0.03 -0.01 -0.20 -0.04 1.22 0.99 1ig4A20 GLY 40 H -0.21 -0.02 -0.15 -0.55 8.43 7.50 1ig4A20 GLY 40 HA2 -0.16 -0.03 0.26 -0.51 4.01 3.57 1ig4A20 GLY 40 HA3 -0.10 0.25 0.85 -0.51 4.01 4.50 1ig4A20 ASP 41 H -0.28 0.12 -0.01 -0.55 8.40 7.67 1ig4A20 ASP 41 HA -0.37 0.04 0.42 -0.75 4.63 3.97 1ig4A20 ASP 41 HB2 -1.35 -0.02 -0.54 -0.04 2.71 0.76 1ig4A20 ASP 41 HB3 -0.88 -0.03 0.05 -0.04 2.70 1.79 1ig4A20 ARG 42 H -0.16 0.15 0.15 -0.55 8.46 8.04 1ig4A20 ARG 42 HA -0.06 0.06 0.66 -0.75 4.34 4.25 1ig4A20 ARG 42 HB2 -0.08 -0.04 0.15 -0.04 1.90 1.90 1ig4A20 ARG 42 HB3 -0.01 0.01 0.08 -0.04 1.80 1.83 1ig4A20 ARG 42 HG2 -0.01 -0.01 -0.02 -0.04 1.67 1.59 1ig4A20 ARG 42 HG3 0.08 0.09 -0.05 -0.04 1.67 1.74 1ig4A20 ARG 42 HD2 -0.10 0.06 -0.04 -0.04 3.22 3.10 1ig4A20 ARG 42 HD3 -0.14 -0.10 -0.03 -0.04 3.22 2.91 1ig4A20 ILE 43 H 0.15 0.47 0.44 -0.55 8.25 8.77 1ig4A20 ILE 43 HA 0.15 0.06 0.90 -0.75 4.18 4.54 1ig4A20 ILE 43 HB 0.35 0.25 0.09 -0.04 1.89 2.54 1ig4A20 ILE 43 HG12 0.17 -0.09 -0.33 -0.04 1.49 1.20 1ig4A20 ILE 43 HG13 0.05 0.01 -0.66 -0.04 1.21 0.57 1ig4A20 ILE 43 HG23 0.36 -0.14 -0.10 -0.04 0.93 1.02 1ig4A20 ILE 43 HD13 0.37 0.03 -0.14 -0.04 0.88 1.09 1ig4A20 ARG 44 H 0.21 -0.01 0.22 -0.55 8.46 8.32 1ig4A20 ARG 44 HA 0.02 0.17 1.03 -0.75 4.34 4.81 1ig4A20 ARG 44 HB2 0.16 -0.05 0.02 -0.04 1.90 1.99 1ig4A20 ARG 44 HB3 0.10 0.04 0.10 -0.04 1.80 2.01 1ig4A20 ARG 44 HG2 0.40 0.11 -0.31 -0.04 1.67 1.83 1ig4A20 ARG 44 HG3 0.20 -0.08 -0.28 -0.04 1.67 1.47 1ig4A20 ARG 44 HD2 0.17 -0.02 -0.05 -0.04 3.22 3.28 1ig4A20 ARG 44 HD3 0.36 0.01 -0.05 -0.04 3.22 3.50 1ig4A20 SER 45 H 0.29 -0.06 0.18 -0.55 8.46 8.32 1ig4A20 SER 45 HA 0.78 0.33 0.70 -0.75 4.49 5.55 1ig4A20 SER 45 HB2 0.18 -0.09 -0.02 -0.04 3.95 3.97 1ig4A20 SER 45 HB3 0.17 -0.21 0.22 -0.04 3.93 4.07 1ig4A20 LYS 46 H 0.22 0.18 0.18 -0.55 8.42 8.45 1ig4A20 LYS 46 HA -0.18 0.22 0.56 -0.75 4.32 4.16 1ig4A20 LYS 46 HB2 0.15 0.02 0.17 -0.04 1.87 2.17 1ig4A20 LYS 46 HB3 0.03 -0.02 0.11 -0.04 1.79 1.88 1ig4A20 LYS 46 HG2 -0.07 -0.05 -0.01 -0.04 1.46 1.29 1ig4A20 LYS 46 HG3 -0.08 0.05 0.05 -0.04 1.46 1.43 1ig4A20 LYS 46 HD2 0.13 0.35 0.09 -0.04 1.69 2.22 1ig4A20 LYS 46 HD3 0.11 -0.07 0.05 -0.04 1.68 1.72 1ig4A20 LYS 46 HE2 0.00 -0.06 -0.07 -0.04 2.99 2.83 1ig4A20 LYS 46 HE3 -0.00 -0.18 -0.29 -0.04 2.99 2.48 1ig4A20 VAL 47 H 0.05 0.10 0.07 -0.55 8.24 7.91 1ig4A20 VAL 47 HA 0.01 0.14 0.35 -0.75 4.13 3.88 1ig4A20 VAL 47 HB 0.04 -0.10 0.13 -0.04 2.12 2.16 1ig4A20 VAL 47 HG13 0.03 0.04 -0.14 -0.04 0.97 0.86 1ig4A20 VAL 47 HG23 0.01 0.03 0.05 -0.04 0.95 1.00 1ig4A20 GLU 48 H 0.09 -0.00 -0.32 -0.55 8.60 7.82 1ig4A20 GLU 48 HA 0.09 0.10 0.33 -0.75 4.29 4.05 1ig4A20 GLU 48 HB2 0.15 -0.18 0.11 -0.04 2.09 2.13 1ig4A20 GLU 48 HB3 0.17 0.10 0.06 -0.04 1.99 2.28 1ig4A20 GLU 48 HG2 0.09 0.02 0.06 -0.04 2.34 2.47 1ig4A20 GLU 48 HG3 0.12 -0.09 0.13 -0.04 2.34 2.46 1ig4A20 LEU 49 H 0.05 0.10 -0.67 -0.55 8.37 7.29 1ig4A20 LEU 49 HA 0.27 0.03 0.38 -0.75 4.35 4.28 1ig4A20 LEU 49 HB2 -0.21 0.06 0.28 -0.04 1.64 1.73 1ig4A20 LEU 49 HB3 -0.28 0.04 0.09 -0.04 1.64 1.45 1ig4A20 LEU 49 HG -0.19 -0.01 -0.04 -0.04 1.64 1.37 1ig4A20 LEU 49 HD13 -0.14 0.02 -0.11 -0.04 0.93 0.65 1ig4A20 LEU 49 HD23 -1.32 -0.01 -0.09 -0.04 0.89 -0.57 1ig4A20 THR 50 H -0.02 0.68 0.08 -0.55 8.28 8.48 1ig4A20 THR 50 HA -0.01 0.15 0.30 -0.75 4.39 4.07 1ig4A20 THR 50 HB 0.01 0.01 0.11 -0.04 4.32 4.41 1ig4A20 THR 50 HG23 0.00 -0.00 -0.13 -0.04 1.22 1.05 1ig4A20 ARG 51 H 0.08 0.31 -0.83 -0.55 8.46 7.47 1ig4A20 ARG 51 HA 0.07 0.01 0.40 -0.75 4.34 4.06 1ig4A20 ARG 51 HB2 0.12 0.20 0.21 -0.04 1.90 2.38 1ig4A20 ARG 51 HB3 0.09 -0.05 0.01 -0.04 1.80 1.81 1ig4A20 ARG 51 HG2 0.05 0.03 -0.11 -0.04 1.67 1.60 1ig4A20 ARG 51 HG3 0.07 -0.17 -0.15 -0.04 1.67 1.38 1ig4A20 ARG 51 HD2 0.05 0.02 -0.03 -0.04 3.22 3.21 1ig4A20 ARG 51 HD3 0.04 -0.04 -0.09 -0.04 3.22 3.09 1ig4A20 TYR 52 H 0.25 0.40 0.08 -0.55 8.29 8.47 1ig4A20 TYR 52 HA 0.04 0.02 0.40 -0.75 4.56 4.27 1ig4A20 TYR 52 HB2 0.07 -0.02 0.14 -0.04 3.06 3.20 1ig4A20 TYR 52 HB3 0.17 0.06 0.03 -0.04 2.98 3.19 1ig4A20 TYR 52 HD2 -0.04 -0.02 0.02 -0.04 7.15 7.07 1ig4A20 TYR 52 HE2 -0.10 -0.09 -0.03 -0.04 6.85 6.59 1ig4A20 LEU 53 H 0.13 0.19 -0.78 -0.55 8.37 7.36 1ig4A20 LEU 53 HA -0.00 0.09 0.74 -0.75 4.35 4.43 1ig4A20 LEU 53 HB2 0.03 0.08 0.00 -0.04 1.64 1.71 1ig4A20 LEU 53 HB3 0.01 -0.07 0.04 -0.04 1.64 1.58 1ig4A20 LEU 53 HG 0.27 -0.02 -0.17 -0.04 1.64 1.69 1ig4A20 LEU 53 HD13 -0.11 -0.06 -0.27 -0.04 0.93 0.45 1ig4A20 LEU 53 HD23 0.25 -0.02 -0.08 -0.04 0.89 0.99 1ig4A20 GLY 54 H 0.04 0.27 -0.22 -0.55 8.43 7.97 1ig4A20 GLY 54 HA2 0.01 0.03 0.39 -0.51 4.01 3.93 1ig4A20 GLY 54 HA3 0.00 0.09 0.91 -0.51 4.01 4.50 1ig4A20 PRO 55 HA 0.01 0.12 0.40 -0.51 4.44 4.46 1ig4A20 PRO 55 HB2 0.01 0.02 0.01 -0.04 2.28 2.27 1ig4A20 PRO 55 HB3 0.01 0.02 0.11 -0.04 2.02 2.12 1ig4A20 PRO 55 HG2 0.01 0.02 0.07 -0.04 2.03 2.08 1ig4A20 PRO 55 HG3 0.01 0.05 0.09 -0.04 2.03 2.13 1ig4A20 PRO 55 HD2 0.01 0.10 0.25 -0.04 3.68 4.00 1ig4A20 PRO 55 HD3 0.02 0.18 0.21 -0.04 3.65 4.02 1ig4A20 ALA 56 H 0.00 0.12 -0.26 -0.55 8.40 7.72 1ig4A20 ALA 56 HA -0.00 0.13 0.65 -0.75 4.34 4.36 1ig4A20 ALA 56 HB3 -0.00 0.01 0.03 -0.04 1.41 1.41 1ig4A20 CYS 57 H -0.00 0.19 -0.56 -0.55 8.50 7.58 1ig4A20 CYS 57 HA -0.01 0.08 0.50 -0.75 4.58 4.40 1ig4A20 CYS 57 HB2 -0.00 0.07 -0.10 -0.04 2.97 2.90 1ig4A20 CYS 57 HB3 -0.01 0.02 -0.03 -0.04 2.97 2.92 1ig4A20 ASP 58 H -0.01 0.42 -0.24 -0.55 8.40 8.02 1ig4A20 ASP 58 HA -0.02 0.01 0.28 -0.75 4.63 4.14 1ig4A20 ASP 58 HB2 -0.02 0.11 0.12 -0.04 2.71 2.87 1ig4A20 ASP 58 HB3 -0.03 -0.14 -0.02 -0.04 2.70 2.47 1ig4A20 LEU 59 H -0.03 0.10 0.04 -0.55 8.37 7.93 1ig4A20 LEU 59 HA -0.03 0.22 0.79 -0.75 4.35 4.57 1ig4A20 LEU 59 HB2 -0.11 -0.05 0.13 -0.04 1.64 1.58 1ig4A20 LEU 59 HB3 -0.05 -0.08 0.18 -0.04 1.64 1.65 1ig4A20 LEU 59 HG -0.09 0.18 -0.54 -0.04 1.64 1.15 1ig4A20 LEU 59 HD13 -0.30 -0.01 -0.13 -0.04 0.93 0.46 1ig4A20 LEU 59 HD23 -0.07 0.01 -0.06 -0.04 0.89 0.72 1ig4A20 THR 60 H -0.04 0.24 -0.04 -0.55 8.28 7.89 1ig4A20 THR 60 HA -0.01 0.08 0.41 -0.75 4.39 4.12 1ig4A20 THR 60 HB -0.07 0.06 -0.04 -0.04 4.32 4.23 1ig4A20 THR 60 HG23 -0.03 0.01 0.06 -0.04 1.22 1.22 1ig4A20 LEU 61 H -0.05 0.02 -0.48 -0.55 8.37 7.31 1ig4A20 LEU 61 HA -0.09 0.14 0.56 -0.75 4.35 4.20 1ig4A20 LEU 61 HB2 -0.09 0.07 0.02 -0.04 1.64 1.59 1ig4A20 LEU 61 HB3 -0.14 -0.12 -0.00 -0.04 1.64 1.33 1ig4A20 LEU 61 HG -0.21 -0.11 -0.16 -0.04 1.64 1.12 1ig4A20 LEU 61 HD13 -0.42 0.03 -0.01 -0.04 0.93 0.49 1ig4A20 LEU 61 HD23 -0.57 0.01 0.01 -0.04 0.89 0.30 1ig4A20 PHE 62 H 0.10 0.16 -0.21 -0.55 8.34 7.83 1ig4A20 PHE 62 HA -0.11 -0.24 0.51 -0.75 4.62 4.02 1ig4A20 PHE 62 HB2 -0.17 0.10 0.12 -0.04 3.15 3.16 1ig4A20 PHE 62 HB3 -0.12 0.18 0.20 -0.04 3.06 3.28 1ig4A20 PHE 62 HD2 -0.22 0.03 -0.23 -0.04 7.28 6.83 1ig4A20 PHE 62 HE2 -0.47 0.00 -0.26 -0.04 7.38 6.61 1ig4A20 PHE 62 HZ -1.11 0.10 -0.20 -0.04 7.32 6.06 1ig4A20 ASP 63 H -0.47 -0.13 0.33 -0.55 8.40 7.58 1ig4A20 ASP 63 HA -0.08 0.19 0.58 -0.75 4.63 4.57 1ig4A20 ASP 63 HB2 -0.29 -0.17 0.32 -0.04 2.71 2.53 1ig4A20 ASP 63 HB3 -0.14 -0.11 0.14 -0.04 2.70 2.54 1ig4A20 PHE 64 H 0.16 0.24 0.21 -0.55 8.34 8.40 1ig4A20 PHE 64 HA 0.12 0.11 0.28 -0.75 4.62 4.38 1ig4A20 PHE 64 HB2 0.11 -0.03 0.14 -0.04 3.15 3.33 1ig4A20 PHE 64 HB3 0.03 -0.02 0.15 -0.04 3.06 3.17 1ig4A20 PHE 64 HD2 0.10 -0.12 -0.10 -0.04 7.28 7.12 1ig4A20 PHE 64 HE2 -0.01 0.10 0.23 -0.04 7.38 7.66 1ig4A20 PHE 64 HZ -0.17 -0.03 0.14 -0.04 7.32 7.22 1ig4A20 LYS 65 H 0.06 -0.09 -0.35 -0.55 8.42 7.49 1ig4A20 LYS 65 HA -0.04 0.19 0.62 -0.75 4.32 4.33 1ig4A20 LYS 65 HB2 0.10 -0.08 0.06 -0.04 1.87 1.91 1ig4A20 LYS 65 HB3 -0.01 0.01 -0.05 -0.04 1.79 1.70 1ig4A20 LYS 65 HG2 0.01 -0.01 0.00 -0.04 1.46 1.43 1ig4A20 LYS 65 HG3 -0.02 0.06 0.05 -0.04 1.46 1.51 1ig4A20 LYS 65 HD2 0.19 0.03 -0.01 -0.04 1.69 1.86 1ig4A20 LYS 65 HD3 0.13 -0.05 0.01 -0.04 1.68 1.73 1ig4A20 LYS 65 HE2 -0.06 0.00 0.05 -0.04 2.99 2.94 1ig4A20 LYS 65 HE3 0.04 0.15 0.12 -0.04 2.99 3.25 1ig4A20 GLN 66 H -0.16 -0.18 -0.18 -0.55 8.47 7.39 1ig4A20 GLN 66 HA -0.10 0.26 0.77 -0.75 4.36 4.54 1ig4A20 GLN 66 HB2 -0.15 -0.18 0.10 -0.04 2.15 1.88 1ig4A20 GLN 66 HB3 -0.13 0.04 -0.13 -0.04 2.02 1.77 1ig4A20 GLN 66 HG2 -0.06 0.11 -0.06 -0.04 2.40 2.35 1ig4A20 GLN 66 HG3 -0.06 -0.07 -0.21 -0.04 2.39 2.01 1ig4A20 GLN 66 HE21 -0.03 0.04 -0.05 -0.04 6.97 6.89 1ig4A20 GLN 66 HE22 -0.03 0.01 -0.04 -0.04 7.69 7.58 1ig4A20 GLY 67 H -0.48 -0.05 0.18 -0.55 8.43 7.54 1ig4A20 GLY 67 HA2 -1.71 -0.11 0.31 -0.51 4.01 2.00 1ig4A20 GLY 67 HA3 -0.56 0.18 0.38 -0.51 4.01 3.50 1ig4A20 ILE 68 H -0.42 -0.22 0.16 -0.55 8.25 7.22 1ig4A20 ILE 68 HA -0.10 0.15 0.41 -0.75 4.18 3.89 1ig4A20 ILE 68 HB -0.07 0.06 -0.10 -0.04 1.89 1.74 1ig4A20 ILE 68 HG12 -0.16 0.11 -0.91 -0.04 1.49 0.49 1ig4A20 ILE 68 HG13 -0.18 -0.20 -0.14 -0.04 1.21 0.65 1ig4A20 ILE 68 HG23 -0.05 0.03 -0.11 -0.04 0.93 0.76 1ig4A20 ILE 68 HD13 -0.07 0.03 -0.13 -0.04 0.88 0.67 1ig4A20 LEU 69 H -0.22 -0.19 0.14 -0.55 8.37 7.56 1ig4A20 LEU 69 HA -0.01 -0.07 0.05 -0.75 4.35 3.57 1ig4A20 LEU 69 HB2 0.00 0.08 -0.59 -0.04 1.64 1.09 1ig4A20 LEU 69 HB3 0.09 0.05 0.15 -0.04 1.64 1.89 1ig4A20 LEU 69 HG 0.06 -0.03 0.06 -0.04 1.64 1.69 1ig4A20 LEU 69 HD13 0.02 0.01 -0.03 -0.04 0.93 0.89 1ig4A20 LEU 69 HD23 0.08 -0.05 -0.05 -0.04 0.89 0.82 1ig4A20 CYS 70 H -0.07 -0.04 -0.13 -0.55 8.50 7.72 1ig4A20 CYS 70 HA 0.00 0.08 0.21 -0.75 4.58 4.12 1ig4A20 CYS 70 HB2 -0.05 -0.10 0.08 -0.04 2.97 2.86 1ig4A20 CYS 70 HB3 -0.03 -0.03 0.04 -0.04 2.97 2.91 1ig4A20 TYR 71 H 0.01 -0.09 -0.34 -0.55 8.29 7.31 1ig4A20 TYR 71 HA -0.02 -0.08 0.30 -0.75 4.56 4.01 1ig4A20 TYR 71 HB2 -0.02 0.21 -0.34 -0.04 3.06 2.86 1ig4A20 TYR 71 HB3 -0.02 0.07 0.25 -0.04 2.98 3.24 1ig4A20 TYR 71 HD2 -0.02 0.09 -0.05 -0.04 7.15 7.13 1ig4A20 TYR 71 HE2 -0.01 -0.01 -0.01 -0.04 6.85 6.78 1ig4A20 PRO 72 HA 0.05 0.14 0.34 -0.51 4.44 4.45 1ig4A20 PRO 72 HB2 0.00 -0.01 -0.04 -0.04 2.28 2.19 1ig4A20 PRO 72 HB3 0.00 0.02 0.01 -0.04 2.02 2.01 1ig4A20 PRO 72 HG2 -0.04 0.04 -0.08 -0.04 2.03 1.90 1ig4A20 PRO 72 HG3 -0.03 0.02 -0.01 -0.04 2.03 1.96 1ig4A20 PRO 72 HD2 -0.13 0.07 0.12 -0.04 3.68 3.69 1ig4A20 PRO 72 HD3 -0.04 0.01 0.01 -0.04 3.65 3.59 1ig4A20 ALA 73 H 0.03 0.10 0.05 -0.55 8.40 8.03 1ig4A20 ALA 73 HA 0.06 0.28 0.84 -0.75 4.34 4.76 1ig4A20 ALA 73 HB3 0.03 0.00 0.09 -0.04 1.41 1.48 1ig4A20 PRO 74 HA 0.00 0.05 0.38 -0.51 4.44 4.36 1ig4A20 PRO 74 HB2 -0.00 0.03 0.18 -0.04 2.28 2.45 1ig4A20 PRO 74 HB3 -0.01 -0.00 0.05 -0.04 2.02 2.02 1ig4A20 PRO 74 HG2 0.01 0.04 0.05 -0.04 2.03 2.09 1ig4A20 PRO 74 HG3 -0.01 0.03 0.02 -0.04 2.03 2.02 1ig4A20 PRO 74 HD2 0.04 0.14 0.10 -0.04 3.68 3.92 1ig4A20 PRO 74 HD3 0.01 0.19 -0.22 -0.04 3.65 3.59 1ig4A20 LYS 75 H 0.01 0.55 0.09 -0.55 8.42 8.51 1ig4A20 LYS 75 HA 0.01 0.19 0.57 -0.75 4.32 4.33 1ig4A20 LYS 75 HB2 0.01 0.05 -0.37 -0.04 1.87 1.52 1ig4A20 LYS 75 HB3 0.01 0.03 -0.08 -0.04 1.79 1.70 1ig4A20 LYS 75 HG2 0.00 -0.02 0.02 -0.04 1.46 1.43 1ig4A20 LYS 75 HG3 0.01 0.02 0.02 -0.04 1.46 1.46 1ig4A20 LYS 75 HD2 0.01 0.00 -0.03 -0.04 1.69 1.63 1ig4A20 LYS 75 HD3 0.01 0.00 -0.05 -0.04 1.68 1.60 1ig4A20 LYS 75 HE2 0.00 -0.00 -0.01 -0.04 2.99 2.94 1ig4A20 LYS 75 HE3 0.00 -0.01 -0.00 -0.04 2.99 2.95