============================================================================= 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 -1.704 9.848 5.451 -99.200 -91.000 TRP6 5 1.020 -0.675 7.753 4.910 -99.200 -91.000 TRP 15 1.040 8.905 3.870 8.019 -99.200 -91.000 TRP6 15 1.020 8.378 2.746 5.970 -99.200 -91.000 PHE 21 1.000 -13.534 -0.324 6.693 -99.200 -91.000 TYR 34 0.840 -3.752 2.164 -0.037 -99.200 -91.000 TYR 35 0.840 0.733 -0.093 5.151 -99.200 -91.000 TYR 52 0.840 12.596 4.236 2.714 -99.200 -91.000 PHE 62 1.000 4.378 -3.490 8.106 -99.200 -91.000 PHE 64 1.000 -1.857 -4.773 4.044 -99.200 -91.000 TYR 71 0.840 12.682 -8.104 18.101 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ig4A3 MET 1 H 0.03 0.00 0.11 -0.55 8.47 8.07 1ig4A3 MET 1 HA 0.05 -0.09 0.21 -0.75 4.52 3.94 1ig4A3 MET 1 HB2 0.02 0.03 0.07 -0.04 2.15 2.23 1ig4A3 MET 1 HB3 0.02 -0.07 -0.06 -0.04 2.03 1.88 1ig4A3 MET 1 HG2 0.03 0.02 0.06 -0.04 2.63 2.69 1ig4A3 MET 1 HG3 0.02 0.03 0.03 -0.04 2.56 2.59 1ig4A3 MET 1 HE3 0.03 -0.02 0.04 -0.04 2.10 2.12 1ig4A3 ALA 2 H 0.09 0.04 0.02 -0.55 8.40 8.01 1ig4A3 ALA 2 HA 0.10 0.21 0.68 -0.75 4.34 4.58 1ig4A3 ALA 2 HB3 0.42 0.03 0.01 -0.04 1.41 1.84 1ig4A3 GLU 3 H -0.01 0.14 -0.04 -0.55 8.60 8.15 1ig4A3 GLU 3 HA -0.06 0.01 0.31 -0.75 4.29 3.79 1ig4A3 GLU 3 HB2 -0.16 -0.10 -0.57 -0.04 2.09 1.22 1ig4A3 GLU 3 HB3 -0.30 0.14 0.10 -0.04 1.99 1.88 1ig4A3 GLU 3 HG2 -0.08 -0.06 0.06 -0.04 2.34 2.22 1ig4A3 GLU 3 HG3 -0.13 -0.03 -0.01 -0.04 2.34 2.12 1ig4A3 ASP 4 H 0.01 -0.27 -0.57 -0.55 8.40 7.03 1ig4A3 ASP 4 HA 0.06 -0.09 0.35 -0.75 4.63 4.19 1ig4A3 ASP 4 HB2 -0.02 -0.16 -0.37 -0.04 2.71 2.13 1ig4A3 ASP 4 HB3 -0.04 0.19 0.36 -0.04 2.70 3.16 1ig4A3 TRP 5 H 0.29 -0.08 0.07 -0.55 7.97 7.70 1ig4A3 TRP 5 HA 0.01 0.19 0.51 -0.75 4.62 4.57 1ig4A3 TRP 5 HB2 0.01 -0.11 0.10 -0.04 3.23 3.18 1ig4A3 TRP 5 HB3 0.02 0.04 0.01 -0.04 3.23 3.27 1ig4A3 TRP 5 HD1 -0.01 -0.14 0.01 -0.04 7.22 7.04 1ig4A3 TRP 5 HE1 -0.02 -0.06 -0.04 -0.04 10.20 10.03 1ig4A3 TRP 5 HE3 0.05 -0.01 -0.25 -0.04 7.59 7.34 1ig4A3 TRP 5 HZ2 -0.02 -0.05 -0.12 -0.04 7.44 7.22 1ig4A3 TRP 5 HZ3 0.09 0.26 -0.40 -0.04 7.13 7.03 1ig4A3 TRP 5 HH2 0.06 -0.05 -0.39 -0.04 7.19 6.76 1ig4A3 LEU 6 H 0.44 0.32 0.38 -0.55 8.37 8.96 1ig4A3 LEU 6 HA 0.14 0.08 0.90 -0.75 4.35 4.72 1ig4A3 LEU 6 HB2 0.12 0.14 0.20 -0.04 1.64 2.05 1ig4A3 LEU 6 HB3 0.09 -0.05 0.16 -0.04 1.64 1.80 1ig4A3 LEU 6 HG 0.04 0.05 -0.56 -0.04 1.64 1.13 1ig4A3 LEU 6 HD13 0.00 -0.03 0.02 -0.04 0.93 0.88 1ig4A3 LEU 6 HD23 0.05 0.03 0.06 -0.04 0.89 0.99 1ig4A3 ASP 7 H 0.11 0.07 0.19 -0.55 8.40 8.22 1ig4A3 ASP 7 HA 0.13 0.13 0.47 -0.75 4.63 4.61 1ig4A3 ASP 7 HB2 0.08 -0.02 0.16 -0.04 2.71 2.88 1ig4A3 ASP 7 HB3 0.08 0.00 0.04 -0.04 2.70 2.79 1ig4A3 CYS 8 H 0.15 0.19 0.03 -0.55 8.50 8.33 1ig4A3 CYS 8 HA 0.14 0.26 0.70 -0.75 4.58 4.93 1ig4A3 CYS 8 HB2 0.31 0.06 -0.61 -0.04 2.97 2.69 1ig4A3 CYS 8 HB3 0.36 -0.06 -0.38 -0.04 2.97 2.84 1ig4A3 PRO 9 HA 0.03 0.13 0.37 -0.51 4.44 4.46 1ig4A3 PRO 9 HB2 0.01 0.04 -0.03 -0.04 2.28 2.26 1ig4A3 PRO 9 HB3 0.03 0.01 0.04 -0.04 2.02 2.06 1ig4A3 PRO 9 HG2 0.02 0.02 -0.03 -0.04 2.03 2.00 1ig4A3 PRO 9 HG3 0.03 0.03 -0.01 -0.04 2.03 2.04 1ig4A3 PRO 9 HD2 0.06 0.32 0.11 -0.04 3.68 4.13 1ig4A3 PRO 9 HD3 0.07 0.06 -0.11 -0.04 3.65 3.62 1ig4A3 ALA 10 H 0.02 0.24 -0.53 -0.55 8.40 7.58 1ig4A3 ALA 10 HA 0.01 -0.24 0.22 -0.75 4.34 3.58 1ig4A3 ALA 10 HB3 0.18 0.07 -0.49 -0.04 1.41 1.13 1ig4A3 LEU 11 H -0.30 0.12 -0.74 -0.55 8.37 6.91 1ig4A3 LEU 11 HA -0.41 0.19 0.84 -0.75 4.35 4.21 1ig4A3 LEU 11 HB2 -2.32 -0.04 0.04 -0.04 1.64 -0.72 1ig4A3 LEU 11 HB3 -1.33 0.02 -0.07 -0.04 1.64 0.22 1ig4A3 LEU 11 HG -0.86 0.16 -0.57 -0.04 1.64 0.32 1ig4A3 LEU 11 HD13 -1.17 -0.01 -0.26 -0.04 0.93 -0.56 1ig4A3 LEU 11 HD23 -1.75 -0.01 -0.13 -0.04 0.89 -1.04 1ig4A3 GLY 12 H -0.18 0.20 0.14 -0.55 8.43 8.04 1ig4A3 GLY 12 HA2 0.05 0.09 0.40 -0.51 4.01 4.04 1ig4A3 GLY 12 HA3 0.17 0.07 0.36 -0.51 4.01 4.11 1ig4A3 PRO 13 HA 0.09 0.04 0.53 -0.51 4.44 4.60 1ig4A3 PRO 13 HB2 0.03 0.06 0.03 -0.04 2.28 2.36 1ig4A3 PRO 13 HB3 0.04 0.01 0.12 -0.04 2.02 2.16 1ig4A3 PRO 13 HG2 0.05 0.05 0.14 -0.04 2.03 2.24 1ig4A3 PRO 13 HG3 0.04 0.04 0.11 -0.04 2.03 2.18 1ig4A3 PRO 13 HD2 0.12 0.13 0.23 -0.04 3.68 4.11 1ig4A3 PRO 13 HD3 0.07 0.14 0.21 -0.04 3.65 4.03 1ig4A3 GLY 14 H 0.05 0.14 0.20 -0.55 8.43 8.27 1ig4A3 GLY 14 HA2 -0.09 -0.03 0.42 -0.51 4.01 3.80 1ig4A3 GLY 14 HA3 -0.18 0.29 1.03 -0.51 4.01 4.65 1ig4A3 TRP 15 H 0.21 0.15 -0.36 -0.55 7.97 7.43 1ig4A3 TRP 15 HA -0.09 0.40 0.28 -0.75 4.62 4.46 1ig4A3 TRP 15 HB2 -0.02 0.23 0.22 -0.04 3.23 3.61 1ig4A3 TRP 15 HB3 0.01 -0.03 0.02 -0.04 3.23 3.19 1ig4A3 TRP 15 HD1 -0.09 0.09 -0.28 -0.04 7.22 6.90 1ig4A3 TRP 15 HE1 -0.18 0.06 -0.15 -0.04 10.20 9.89 1ig4A3 TRP 15 HE3 -0.04 0.09 -0.17 -0.04 7.59 7.44 1ig4A3 TRP 15 HZ2 -0.38 0.06 -0.10 -0.04 7.44 6.98 1ig4A3 TRP 15 HZ3 -0.10 -0.05 -0.28 -0.04 7.13 6.66 1ig4A3 TRP 15 HH2 -0.19 -0.00 -0.05 -0.04 7.19 6.91 1ig4A3 LYS 16 H 0.24 0.34 0.38 -0.55 8.42 8.82 1ig4A3 LYS 16 HA 0.25 0.26 0.87 -0.75 4.32 4.94 1ig4A3 LYS 16 HB2 -0.43 -0.10 0.13 -0.04 1.87 1.43 1ig4A3 LYS 16 HB3 0.08 -0.06 0.06 -0.04 1.79 1.82 1ig4A3 LYS 16 HG2 -0.01 0.25 -0.60 -0.04 1.46 1.05 1ig4A3 LYS 16 HG3 -0.27 0.01 -0.12 -0.04 1.46 1.04 1ig4A3 LYS 16 HD2 -0.01 -0.10 -0.07 -0.04 1.69 1.47 1ig4A3 LYS 16 HD3 0.08 0.01 -0.15 -0.04 1.68 1.58 1ig4A3 LYS 16 HE2 -0.12 0.07 -0.07 -0.04 2.99 2.82 1ig4A3 LYS 16 HE3 -0.16 -0.07 -0.06 -0.04 2.99 2.66 1ig4A3 ARG 17 H 0.49 0.75 0.36 -0.55 8.46 9.50 1ig4A3 ARG 17 HA 0.49 0.27 1.11 -0.75 4.34 5.46 1ig4A3 ARG 17 HB2 0.38 -0.03 -0.09 -0.04 1.90 2.12 1ig4A3 ARG 17 HB3 0.22 0.11 0.07 -0.04 1.80 2.16 1ig4A3 ARG 17 HG2 0.04 -0.09 -0.22 -0.04 1.67 1.35 1ig4A3 ARG 17 HG3 0.01 -0.00 -0.08 -0.04 1.67 1.56 1ig4A3 ARG 17 HD2 0.08 0.05 -0.15 -0.04 3.22 3.16 1ig4A3 ARG 17 HD3 0.26 -0.10 -0.07 -0.04 3.22 3.27 1ig4A3 ARG 18 H -0.33 0.73 0.35 -0.55 8.46 8.66 1ig4A3 ARG 18 HA -0.44 0.21 0.93 -0.75 4.34 4.28 1ig4A3 ARG 18 HB2 -2.86 -0.06 -0.20 -0.04 1.90 -1.25 1ig4A3 ARG 18 HB3 -1.52 -0.08 0.06 -0.04 1.80 0.22 1ig4A3 ARG 18 HG2 -1.04 -0.06 -0.13 -0.04 1.67 0.39 1ig4A3 ARG 18 HG3 -0.57 0.01 -0.24 -0.04 1.67 0.83 1ig4A3 ARG 18 HD2 -0.59 0.01 0.10 -0.04 3.22 2.69 1ig4A3 ARG 18 HD3 -0.55 -0.10 -0.57 -0.04 3.22 1.97 1ig4A3 GLU 19 H -0.23 0.24 0.21 -0.55 8.60 8.27 1ig4A3 GLU 19 HA -0.18 0.14 0.87 -0.75 4.29 4.36 1ig4A3 GLU 19 HB2 -0.11 0.03 0.14 -0.04 2.09 2.11 1ig4A3 GLU 19 HB3 -0.10 -0.04 -0.04 -0.04 1.99 1.76 1ig4A3 GLU 19 HG2 -0.20 -0.06 -0.14 -0.04 2.34 1.90 1ig4A3 GLU 19 HG3 -0.16 0.07 -0.09 -0.04 2.34 2.12 1ig4A3 VAL 20 H -0.07 0.70 0.29 -0.55 8.24 8.62 1ig4A3 VAL 20 HA -0.06 0.18 0.95 -0.75 4.13 4.44 1ig4A3 VAL 20 HB 0.13 -0.06 0.38 -0.04 2.12 2.52 1ig4A3 VAL 20 HG13 -0.07 -0.03 0.02 -0.04 0.97 0.85 1ig4A3 VAL 20 HG23 -0.23 0.05 -0.08 -0.04 0.95 0.65 1ig4A3 PHE 21 H 0.13 0.25 0.05 -0.55 8.34 8.22 1ig4A3 PHE 21 HA 0.00 0.07 0.45 -0.75 4.62 4.40 1ig4A3 PHE 21 HB2 -0.03 -0.01 0.12 -0.04 3.15 3.19 1ig4A3 PHE 21 HB3 -0.01 0.06 0.20 -0.04 3.06 3.27 1ig4A3 PHE 21 HD2 -0.01 0.01 -0.09 -0.04 7.28 7.14 1ig4A3 PHE 21 HE2 -0.01 0.03 -0.02 -0.04 7.38 7.34 1ig4A3 PHE 21 HZ -0.00 -0.01 -0.01 -0.04 7.32 7.26 1ig4A3 ARG 22 H 0.06 0.14 -0.73 -0.55 8.46 7.38 1ig4A3 ARG 22 HA 0.04 -0.03 0.33 -0.75 4.34 3.92 1ig4A3 ARG 22 HB2 0.12 0.10 -0.49 -0.04 1.90 1.59 1ig4A3 ARG 22 HB3 0.06 -0.23 0.07 -0.04 1.80 1.66 1ig4A3 ARG 22 HG2 0.05 0.16 0.11 -0.04 1.67 1.95 1ig4A3 ARG 22 HG3 0.06 0.04 0.14 -0.04 1.67 1.86 1ig4A3 ARG 22 HD2 0.04 -0.10 -0.33 -0.04 3.22 2.78 1ig4A3 ARG 22 HD3 0.04 -0.22 0.00 -0.04 3.22 3.00 1ig4A3 LYS 23 H 0.03 -0.03 0.18 -0.55 8.42 8.05 1ig4A3 LYS 23 HA 0.02 0.28 0.90 -0.75 4.32 4.78 1ig4A3 LYS 23 HB2 0.01 -0.06 -0.02 -0.04 1.87 1.75 1ig4A3 LYS 23 HB3 0.01 0.01 -0.05 -0.04 1.79 1.71 1ig4A3 LYS 23 HG2 -0.00 -0.02 -0.01 -0.04 1.46 1.39 1ig4A3 LYS 23 HG3 0.00 0.08 0.09 -0.04 1.46 1.59 1ig4A3 LYS 23 HD2 -0.01 -0.04 -0.11 -0.04 1.69 1.49 1ig4A3 LYS 23 HD3 -0.01 0.00 -0.05 -0.04 1.68 1.58 1ig4A3 LYS 23 HE2 0.02 0.18 -0.14 -0.04 2.99 3.01 1ig4A3 LYS 23 HE3 0.02 -0.22 -0.70 -0.04 2.99 2.05 1ig4A3 SER 24 H 0.02 0.04 0.25 -0.55 8.46 8.21 1ig4A3 SER 24 HA 0.02 0.06 0.32 -0.75 4.49 4.13 1ig4A3 SER 24 HB2 0.01 -0.10 0.13 -0.04 3.95 3.94 1ig4A3 SER 24 HB3 0.01 0.25 0.35 -0.04 3.93 4.50 1ig4A3 GLY 25 H 0.01 0.25 0.07 -0.55 8.43 8.21 1ig4A3 GLY 25 HA2 0.01 0.08 0.41 -0.51 4.01 4.00 1ig4A3 GLY 25 HA3 0.01 0.18 0.86 -0.51 4.01 4.55 1ig4A3 ALA 26 H 0.02 0.03 -0.31 -0.55 8.40 7.59 1ig4A3 ALA 26 HA 0.01 0.12 0.40 -0.75 4.34 4.12 1ig4A3 ALA 26 HB3 0.01 0.06 -0.02 -0.04 1.41 1.42 1ig4A3 THR 27 H 0.02 0.11 0.08 -0.55 8.28 7.95 1ig4A3 THR 27 HA 0.03 0.21 0.51 -0.75 4.39 4.37 1ig4A3 THR 27 HB 0.03 0.04 0.13 -0.04 4.32 4.48 1ig4A3 THR 27 HG23 0.02 0.03 -0.02 -0.04 1.22 1.21 1ig4A3 CYS 28 H 0.03 -0.15 -0.69 -0.55 8.50 7.14 1ig4A3 CYS 28 HA 0.04 -0.10 0.22 -0.75 4.58 3.98 1ig4A3 CYS 28 HB2 0.02 -0.25 -0.08 -0.04 2.97 2.62 1ig4A3 CYS 28 HB3 0.02 0.11 -0.10 -0.04 2.97 2.96 1ig4A3 GLY 29 H 0.09 0.19 0.05 -0.55 8.43 8.22 1ig4A3 GLY 29 HA2 0.14 0.04 0.28 -0.51 4.01 3.96 1ig4A3 GLY 29 HA3 0.08 0.16 0.71 -0.51 4.01 4.45 1ig4A3 ARG 30 H 0.08 0.24 -0.13 -0.55 8.46 8.11 1ig4A3 ARG 30 HA 0.04 0.08 0.67 -0.75 4.34 4.38 1ig4A3 ARG 30 HB2 0.04 0.23 0.17 -0.04 1.90 2.30 1ig4A3 ARG 30 HB3 0.03 -0.04 -0.05 -0.04 1.80 1.70 1ig4A3 ARG 30 HG2 0.03 -0.06 -0.00 -0.04 1.67 1.59 1ig4A3 ARG 30 HG3 0.02 -0.01 0.01 -0.04 1.67 1.65 1ig4A3 ARG 30 HD2 0.05 0.04 -0.37 -0.04 3.22 2.89 1ig4A3 ARG 30 HD3 0.04 0.20 -0.27 -0.04 3.22 3.15 1ig4A3 SER 31 H -0.09 0.15 0.16 -0.55 8.46 8.14 1ig4A3 SER 31 HA -0.31 0.34 0.87 -0.75 4.49 4.64 1ig4A3 SER 31 HB2 -0.66 -0.02 -0.08 -0.04 3.95 3.15 1ig4A3 SER 31 HB3 -1.56 0.02 -0.03 -0.04 3.93 2.32 1ig4A3 ASP 32 H -0.06 0.68 0.38 -0.55 8.40 8.84 1ig4A3 ASP 32 HA 0.03 0.14 0.95 -0.75 4.63 5.00 1ig4A3 ASP 32 HB2 0.24 -0.00 0.18 -0.04 2.71 3.09 1ig4A3 ASP 32 HB3 -0.08 0.04 -0.00 -0.04 2.70 2.62 1ig4A3 THR 33 H -0.18 0.16 0.14 -0.55 8.28 7.85 1ig4A3 THR 33 HA -0.27 0.19 0.98 -0.75 4.39 4.53 1ig4A3 THR 33 HB -0.75 0.01 0.17 -0.04 4.32 3.70 1ig4A3 THR 33 HG23 -0.30 0.05 -0.13 -0.04 1.22 0.80 1ig4A3 TYR 34 H -0.19 0.73 0.44 -0.55 8.29 8.72 1ig4A3 TYR 34 HA -0.44 0.09 0.88 -0.75 4.56 4.33 1ig4A3 TYR 34 HB2 -0.30 0.02 0.15 -0.04 3.06 2.89 1ig4A3 TYR 34 HB3 0.04 0.02 0.08 -0.04 2.98 3.09 1ig4A3 TYR 34 HD2 -0.09 0.10 -0.01 -0.04 7.15 7.12 1ig4A3 TYR 34 HE2 -0.01 -0.03 -0.01 -0.04 6.85 6.76 1ig4A3 TYR 35 H 0.24 0.52 0.29 -0.55 8.29 8.79 1ig4A3 TYR 35 HA 0.64 0.33 1.04 -0.75 4.56 5.82 1ig4A3 TYR 35 HB2 0.36 -0.13 -0.10 -0.04 3.06 3.15 1ig4A3 TYR 35 HB3 0.38 0.13 0.07 -0.04 2.98 3.52 1ig4A3 TYR 35 HD2 0.19 -0.06 -0.22 -0.04 7.15 7.02 1ig4A3 TYR 35 HE2 -0.06 0.02 -0.29 -0.04 6.85 6.48 1ig4A3 GLN 36 H 0.27 0.41 0.33 -0.55 8.47 8.94 1ig4A3 GLN 36 HA -0.01 0.02 1.09 -0.75 4.36 4.72 1ig4A3 GLN 36 HB2 -0.46 -0.05 0.02 -0.04 2.15 1.61 1ig4A3 GLN 36 HB3 -0.48 0.06 0.18 -0.04 2.02 1.74 1ig4A3 GLN 36 HG2 -0.34 0.11 -0.11 -0.04 2.40 2.03 1ig4A3 GLN 36 HG3 -0.21 -0.12 -0.03 -0.04 2.39 1.99 1ig4A3 GLN 36 HE21 -0.34 0.21 -0.12 -0.04 6.97 6.68 1ig4A3 GLN 36 HE22 -0.32 -0.02 -0.07 -0.04 7.69 7.24 1ig4A3 SER 37 H -0.37 0.63 0.30 -0.55 8.46 8.48 1ig4A3 SER 37 HA -3.20 0.07 0.26 -0.75 4.49 0.87 1ig4A3 SER 37 HB2 -1.93 0.08 0.05 -0.04 3.95 2.11 1ig4A3 SER 37 HB3 -0.53 0.09 0.11 -0.04 3.93 3.56 1ig4A3 PRO 38 HA -0.61 -0.05 -0.08 -0.51 4.44 3.19 1ig4A3 PRO 38 HB2 -0.23 0.12 0.13 -0.04 2.28 2.26 1ig4A3 PRO 38 HB3 -0.41 -0.03 -0.15 -0.04 2.02 1.38 1ig4A3 PRO 38 HG2 -0.30 0.05 -0.05 -0.04 2.03 1.70 1ig4A3 PRO 38 HG3 -0.20 0.04 -0.05 -0.04 2.03 1.78 1ig4A3 PRO 38 HD2 -1.64 0.07 0.06 -0.04 3.68 2.13 1ig4A3 PRO 38 HD3 -2.64 0.11 0.09 -0.04 3.65 1.18 1ig4A3 THR 39 H -0.46 0.00 -0.41 -0.55 8.28 6.87 1ig4A3 THR 39 HA -0.16 0.11 0.38 -0.75 4.39 3.96 1ig4A3 THR 39 HB -0.10 0.23 -0.32 -0.04 4.32 4.09 1ig4A3 THR 39 HG23 0.02 -0.01 -0.12 -0.04 1.22 1.08 1ig4A3 GLY 40 H -0.22 0.12 -0.15 -0.55 8.43 7.63 1ig4A3 GLY 40 HA2 -0.09 -0.05 0.30 -0.51 4.01 3.66 1ig4A3 GLY 40 HA3 -0.05 0.27 0.91 -0.51 4.01 4.63 1ig4A3 ASP 41 H -0.10 0.10 -0.01 -0.55 8.40 7.84 1ig4A3 ASP 41 HA 0.02 0.04 0.38 -0.75 4.63 4.32 1ig4A3 ASP 41 HB2 0.11 -0.05 -0.56 -0.04 2.71 2.17 1ig4A3 ASP 41 HB3 0.12 -0.04 0.02 -0.04 2.70 2.75 1ig4A3 ARG 42 H 0.03 0.15 0.13 -0.55 8.46 8.23 1ig4A3 ARG 42 HA 0.06 0.08 0.67 -0.75 4.34 4.39 1ig4A3 ARG 42 HB2 0.07 -0.02 0.21 -0.04 1.90 2.12 1ig4A3 ARG 42 HB3 0.12 0.06 0.02 -0.04 1.80 1.96 1ig4A3 ARG 42 HG2 0.00 -0.11 0.02 -0.04 1.67 1.54 1ig4A3 ARG 42 HG3 0.04 0.03 0.02 -0.04 1.67 1.72 1ig4A3 ARG 42 HD2 0.11 0.09 0.02 -0.04 3.22 3.41 1ig4A3 ARG 42 HD3 -0.03 -0.02 -0.04 -0.04 3.22 3.09 1ig4A3 ILE 43 H 0.20 0.52 0.52 -0.55 8.25 8.94 1ig4A3 ILE 43 HA 0.21 0.05 0.88 -0.75 4.18 4.57 1ig4A3 ILE 43 HB 0.37 0.25 0.06 -0.04 1.89 2.53 1ig4A3 ILE 43 HG12 0.22 -0.07 -0.32 -0.04 1.49 1.28 1ig4A3 ILE 43 HG13 0.17 -0.04 -0.48 -0.04 1.21 0.82 1ig4A3 ILE 43 HG23 0.32 -0.11 -0.11 -0.04 0.93 0.99 1ig4A3 ILE 43 HD13 0.38 -0.00 -0.15 -0.04 0.88 1.07 1ig4A3 ARG 44 H 0.24 -0.02 0.21 -0.55 8.46 8.33 1ig4A3 ARG 44 HA 0.11 0.17 0.97 -0.75 4.34 4.84 1ig4A3 ARG 44 HB2 0.13 -0.05 0.01 -0.04 1.90 1.95 1ig4A3 ARG 44 HB3 -0.07 0.04 0.12 -0.04 1.80 1.84 1ig4A3 ARG 44 HG2 0.43 0.14 -0.32 -0.04 1.67 1.89 1ig4A3 ARG 44 HG3 0.23 -0.06 -0.51 -0.04 1.67 1.29 1ig4A3 ARG 44 HD2 0.19 -0.02 -0.07 -0.04 3.22 3.28 1ig4A3 ARG 44 HD3 0.43 0.01 -0.05 -0.04 3.22 3.57 1ig4A3 SER 45 H 0.30 -0.02 0.17 -0.55 8.46 8.38 1ig4A3 SER 45 HA 0.70 0.28 0.55 -0.75 4.49 5.28 1ig4A3 SER 45 HB2 0.14 -0.08 -0.22 -0.04 3.95 3.75 1ig4A3 SER 45 HB3 0.09 -0.23 0.18 -0.04 3.93 3.93 1ig4A3 LYS 46 H 0.12 0.19 0.17 -0.55 8.42 8.35 1ig4A3 LYS 46 HA 0.09 0.20 0.49 -0.75 4.32 4.35 1ig4A3 LYS 46 HB2 0.14 0.07 0.13 -0.04 1.87 2.17 1ig4A3 LYS 46 HB3 0.04 -0.07 0.19 -0.04 1.79 1.92 1ig4A3 LYS 46 HG2 0.03 0.00 -0.10 -0.04 1.46 1.35 1ig4A3 LYS 46 HG3 0.04 -0.01 -0.04 -0.04 1.46 1.41 1ig4A3 LYS 46 HD2 0.10 -0.01 0.02 -0.04 1.69 1.76 1ig4A3 LYS 46 HD3 0.05 -0.02 -0.06 -0.04 1.68 1.61 1ig4A3 LYS 46 HE2 0.09 -0.20 -0.19 -0.04 2.99 2.65 1ig4A3 LYS 46 HE3 0.24 -0.06 0.00 -0.04 2.99 3.12 1ig4A3 VAL 47 H 0.05 0.09 0.03 -0.55 8.24 7.86 1ig4A3 VAL 47 HA 0.03 0.14 0.32 -0.75 4.13 3.87 1ig4A3 VAL 47 HB 0.05 -0.11 0.12 -0.04 2.12 2.14 1ig4A3 VAL 47 HG13 0.04 0.03 -0.14 -0.04 0.97 0.86 1ig4A3 VAL 47 HG23 0.02 0.03 0.05 -0.04 0.95 1.00 1ig4A3 GLU 48 H 0.09 0.01 -0.25 -0.55 8.60 7.90 1ig4A3 GLU 48 HA 0.10 0.10 0.32 -0.75 4.29 4.07 1ig4A3 GLU 48 HB2 0.16 -0.18 0.15 -0.04 2.09 2.17 1ig4A3 GLU 48 HB3 0.19 0.09 0.09 -0.04 1.99 2.32 1ig4A3 GLU 48 HG2 0.11 0.01 0.06 -0.04 2.34 2.48 1ig4A3 GLU 48 HG3 0.15 -0.05 0.15 -0.04 2.34 2.55 1ig4A3 LEU 49 H 0.06 0.20 -0.49 -0.55 8.37 7.59 1ig4A3 LEU 49 HA 0.13 0.02 0.38 -0.75 4.35 4.12 1ig4A3 LEU 49 HB2 -0.22 0.15 0.17 -0.04 1.64 1.70 1ig4A3 LEU 49 HB3 -0.28 0.08 0.13 -0.04 1.64 1.53 1ig4A3 LEU 49 HG -0.63 0.01 -0.07 -0.04 1.64 0.90 1ig4A3 LEU 49 HD13 -0.59 -0.01 -0.12 -0.04 0.93 0.17 1ig4A3 LEU 49 HD23 -1.92 -0.00 -0.13 -0.04 0.89 -1.20 1ig4A3 THR 50 H -0.01 0.77 0.00 -0.55 8.28 8.50 1ig4A3 THR 50 HA -0.02 0.14 0.30 -0.75 4.39 4.05 1ig4A3 THR 50 HB 0.02 0.01 0.11 -0.04 4.32 4.42 1ig4A3 THR 50 HG23 0.01 0.03 -0.06 -0.04 1.22 1.16 1ig4A3 ARG 51 H 0.08 0.28 -0.86 -0.55 8.46 7.41 1ig4A3 ARG 51 HA 0.05 0.02 0.43 -0.75 4.34 4.08 1ig4A3 ARG 51 HB2 0.12 0.18 0.23 -0.04 1.90 2.38 1ig4A3 ARG 51 HB3 0.06 -0.05 0.00 -0.04 1.80 1.77 1ig4A3 ARG 51 HG2 0.05 0.02 -0.16 -0.04 1.67 1.55 1ig4A3 ARG 51 HG3 0.07 -0.18 -0.19 -0.04 1.67 1.34 1ig4A3 ARG 51 HD2 0.04 0.01 -0.04 -0.04 3.22 3.19 1ig4A3 ARG 51 HD3 0.03 -0.01 -0.08 -0.04 3.22 3.12 1ig4A3 TYR 52 H 0.26 0.37 0.09 -0.55 8.29 8.46 1ig4A3 TYR 52 HA 0.05 -0.00 0.34 -0.75 4.56 4.19 1ig4A3 TYR 52 HB2 0.11 -0.04 0.13 -0.04 3.06 3.21 1ig4A3 TYR 52 HB3 0.34 0.08 0.05 -0.04 2.98 3.41 1ig4A3 TYR 52 HD2 0.06 0.03 -0.19 -0.04 7.15 7.00 1ig4A3 TYR 52 HE2 -0.06 0.06 -0.10 -0.04 6.85 6.71 1ig4A3 LEU 53 H 0.21 0.25 -0.65 -0.55 8.37 7.64 1ig4A3 LEU 53 HA 0.20 0.05 0.62 -0.75 4.35 4.46 1ig4A3 LEU 53 HB2 0.04 0.11 0.02 -0.04 1.64 1.77 1ig4A3 LEU 53 HB3 0.03 -0.03 0.04 -0.04 1.64 1.64 1ig4A3 LEU 53 HG 0.33 -0.12 -0.21 -0.04 1.64 1.59 1ig4A3 LEU 53 HD13 -0.21 -0.03 -0.14 -0.04 0.93 0.51 1ig4A3 LEU 53 HD23 0.01 -0.02 -0.04 -0.04 0.89 0.80 1ig4A3 GLY 54 H 0.06 0.18 -0.35 -0.55 8.43 7.78 1ig4A3 GLY 54 HA2 0.01 0.01 0.41 -0.51 4.01 3.93 1ig4A3 GLY 54 HA3 0.01 0.06 0.87 -0.51 4.01 4.44 1ig4A3 PRO 55 HA 0.01 0.12 0.40 -0.51 4.44 4.45 1ig4A3 PRO 55 HB2 0.01 0.01 -0.02 -0.04 2.28 2.24 1ig4A3 PRO 55 HB3 0.01 0.01 0.08 -0.04 2.02 2.08 1ig4A3 PRO 55 HG2 0.00 0.01 0.08 -0.04 2.03 2.08 1ig4A3 PRO 55 HG3 0.00 0.04 0.08 -0.04 2.03 2.11 1ig4A3 PRO 55 HD2 0.00 0.10 0.25 -0.04 3.68 4.00 1ig4A3 PRO 55 HD3 0.01 0.16 0.21 -0.04 3.65 3.99 1ig4A3 ALA 56 H 0.01 0.14 -0.16 -0.55 8.40 7.84 1ig4A3 ALA 56 HA 0.00 0.06 0.47 -0.75 4.34 4.12 1ig4A3 ALA 56 HB3 0.00 0.01 0.05 -0.04 1.41 1.44 1ig4A3 CYS 57 H 0.01 0.16 -0.64 -0.55 8.50 7.47 1ig4A3 CYS 57 HA -0.00 0.07 0.62 -0.75 4.58 4.52 1ig4A3 CYS 57 HB2 0.01 0.03 -0.02 -0.04 2.97 2.96 1ig4A3 CYS 57 HB3 0.00 0.02 0.03 -0.04 2.97 2.98 1ig4A3 ASP 58 H 0.00 0.27 -0.15 -0.55 8.40 7.98 1ig4A3 ASP 58 HA -0.00 0.05 0.31 -0.75 4.63 4.23 1ig4A3 ASP 58 HB2 0.01 0.08 0.12 -0.04 2.71 2.87 1ig4A3 ASP 58 HB3 0.01 -0.19 0.01 -0.04 2.70 2.49 1ig4A3 LEU 59 H 0.01 0.10 0.07 -0.55 8.37 8.00 1ig4A3 LEU 59 HA 0.01 0.25 0.82 -0.75 4.35 4.67 1ig4A3 LEU 59 HB2 -0.02 -0.05 0.08 -0.04 1.64 1.62 1ig4A3 LEU 59 HB3 -0.03 -0.04 0.14 -0.04 1.64 1.68 1ig4A3 LEU 59 HG -0.07 0.09 -0.43 -0.04 1.64 1.18 1ig4A3 LEU 59 HD13 -0.32 -0.00 -0.23 -0.04 0.93 0.33 1ig4A3 LEU 59 HD23 -0.12 0.07 -0.08 -0.04 0.89 0.72 1ig4A3 THR 60 H 0.03 0.20 -0.10 -0.55 8.28 7.86 1ig4A3 THR 60 HA 0.04 0.06 0.37 -0.75 4.39 4.10 1ig4A3 THR 60 HB 0.03 0.05 -0.04 -0.04 4.32 4.31 1ig4A3 THR 60 HG23 0.01 0.01 0.05 -0.04 1.22 1.25 1ig4A3 LEU 61 H 0.06 0.03 -0.50 -0.55 8.37 7.41 1ig4A3 LEU 61 HA 0.03 0.08 0.50 -0.75 4.35 4.20 1ig4A3 LEU 61 HB2 0.08 0.06 -0.00 -0.04 1.64 1.74 1ig4A3 LEU 61 HB3 0.08 -0.12 0.01 -0.04 1.64 1.58 1ig4A3 LEU 61 HG 0.05 -0.07 -0.11 -0.04 1.64 1.47 1ig4A3 LEU 61 HD13 0.15 0.03 -0.02 -0.04 0.93 1.05 1ig4A3 LEU 61 HD23 0.05 -0.02 0.03 -0.04 0.89 0.91 1ig4A3 PHE 62 H 0.15 0.18 -0.27 -0.55 8.34 7.85 1ig4A3 PHE 62 HA -0.09 0.13 0.38 -0.75 4.62 4.30 1ig4A3 PHE 62 HB2 -0.15 0.06 0.03 -0.04 3.15 3.04 1ig4A3 PHE 62 HB3 -0.10 0.17 0.19 -0.04 3.06 3.28 1ig4A3 PHE 62 HD2 -0.17 -0.01 -0.21 -0.04 7.28 6.85 1ig4A3 PHE 62 HE2 -0.31 -0.05 -0.27 -0.04 7.38 6.71 1ig4A3 PHE 62 HZ -0.95 0.08 -0.21 -0.04 7.32 6.19 1ig4A3 ASP 63 H -0.44 0.33 0.31 -0.55 8.40 8.05 1ig4A3 ASP 63 HA -0.20 0.14 0.62 -0.75 4.63 4.43 1ig4A3 ASP 63 HB2 -0.25 0.05 0.31 -0.04 2.71 2.78 1ig4A3 ASP 63 HB3 -0.19 -0.28 0.14 -0.04 2.70 2.33 1ig4A3 PHE 64 H -0.06 0.25 0.17 -0.55 8.34 8.14 1ig4A3 PHE 64 HA -0.30 0.08 0.21 -0.75 4.62 3.86 1ig4A3 PHE 64 HB2 0.00 -0.02 0.11 -0.04 3.15 3.20 1ig4A3 PHE 64 HB3 -0.06 -0.06 0.15 -0.04 3.06 3.05 1ig4A3 PHE 64 HD2 0.07 -0.10 -0.10 -0.04 7.28 7.12 1ig4A3 PHE 64 HE2 0.07 0.14 0.10 -0.04 7.38 7.64 1ig4A3 PHE 64 HZ -0.08 -0.03 0.13 -0.04 7.32 7.29 1ig4A3 LYS 65 H 0.05 -0.02 -0.24 -0.55 8.42 7.66 1ig4A3 LYS 65 HA -0.19 0.11 0.44 -0.75 4.32 3.92 1ig4A3 LYS 65 HB2 0.09 -0.06 0.10 -0.04 1.87 1.96 1ig4A3 LYS 65 HB3 -0.03 -0.01 0.02 -0.04 1.79 1.74 1ig4A3 LYS 65 HG2 0.01 -0.00 -0.01 -0.04 1.46 1.42 1ig4A3 LYS 65 HG3 -0.04 0.05 -0.03 -0.04 1.46 1.40 1ig4A3 LYS 65 HD2 0.15 -0.01 -0.04 -0.04 1.69 1.75 1ig4A3 LYS 65 HD3 0.17 -0.03 0.01 -0.04 1.68 1.79 1ig4A3 LYS 65 HE2 -0.04 -0.00 -0.03 -0.04 2.99 2.87 1ig4A3 LYS 65 HE3 -0.01 -0.00 -0.06 -0.04 2.99 2.88 1ig4A3 GLN 66 H -0.13 -0.07 -0.10 -0.55 8.47 7.62 1ig4A3 GLN 66 HA -0.07 0.07 0.36 -0.75 4.36 3.97 1ig4A3 GLN 66 HB2 -0.16 -0.12 0.15 -0.04 2.15 1.98 1ig4A3 GLN 66 HB3 -0.08 0.05 -0.04 -0.04 2.02 1.90 1ig4A3 GLN 66 HG2 -0.05 0.03 -0.01 -0.04 2.40 2.33 1ig4A3 GLN 66 HG3 -0.07 -0.08 0.06 -0.04 2.39 2.26 1ig4A3 GLN 66 HE21 -0.06 -0.03 0.03 -0.04 6.97 6.87 1ig4A3 GLN 66 HE22 -0.04 0.02 -0.01 -0.04 7.69 7.63 1ig4A3 GLY 67 H -0.40 0.38 -0.01 -0.55 8.43 7.85 1ig4A3 GLY 67 HA2 -0.49 0.01 0.16 -0.51 4.01 3.18 1ig4A3 GLY 67 HA3 -0.02 0.17 0.52 -0.51 4.01 4.18 1ig4A3 ILE 68 H -0.33 0.06 0.15 -0.55 8.25 7.57 1ig4A3 ILE 68 HA 0.00 0.06 0.50 -0.75 4.18 3.98 1ig4A3 ILE 68 HB -0.02 0.03 -0.21 -0.04 1.89 1.65 1ig4A3 ILE 68 HG12 -0.07 0.14 -0.72 -0.04 1.49 0.79 1ig4A3 ILE 68 HG13 -0.12 -0.15 -0.05 -0.04 1.21 0.85 1ig4A3 ILE 68 HG23 -0.00 0.03 -0.15 -0.04 0.93 0.77 1ig4A3 ILE 68 HD13 -0.04 0.02 -0.13 -0.04 0.88 0.69 1ig4A3 LEU 69 H 0.00 0.24 -0.10 -0.55 8.37 7.97 1ig4A3 LEU 69 HA 0.04 0.12 0.63 -0.75 4.35 4.38 1ig4A3 LEU 69 HB2 -0.02 0.07 0.10 -0.04 1.64 1.75 1ig4A3 LEU 69 HB3 0.00 0.02 0.03 -0.04 1.64 1.65 1ig4A3 LEU 69 HG 0.06 0.02 -0.05 -0.04 1.64 1.63 1ig4A3 LEU 69 HD13 -0.10 -0.01 0.02 -0.04 0.93 0.80 1ig4A3 LEU 69 HD23 0.06 -0.03 -0.20 -0.04 0.89 0.67 1ig4A3 CYS 70 H 0.01 0.28 -0.06 -0.55 8.50 8.18 1ig4A3 CYS 70 HA 0.03 0.02 0.24 -0.75 4.58 4.12 1ig4A3 CYS 70 HB2 -0.00 0.02 0.12 -0.04 2.97 3.07 1ig4A3 CYS 70 HB3 0.02 -0.10 0.10 -0.04 2.97 2.95 1ig4A3 TYR 71 H 0.10 -0.02 -0.14 -0.55 8.29 7.68 1ig4A3 TYR 71 HA -0.01 -0.03 0.30 -0.75 4.56 4.07 1ig4A3 TYR 71 HB2 -0.01 -0.08 -0.26 -0.04 3.06 2.67 1ig4A3 TYR 71 HB3 -0.01 0.26 -0.04 -0.04 2.98 3.16 1ig4A3 TYR 71 HD2 -0.00 -0.04 -0.02 -0.04 7.15 7.04 1ig4A3 TYR 71 HE2 -0.00 -0.04 -0.05 -0.04 6.85 6.72 1ig4A3 PRO 72 HA -0.08 0.06 0.40 -0.51 4.44 4.31 1ig4A3 PRO 72 HB2 -0.10 0.04 -0.01 -0.04 2.28 2.17 1ig4A3 PRO 72 HB3 -0.07 -0.01 0.04 -0.04 2.02 1.95 1ig4A3 PRO 72 HG2 -0.16 0.05 0.11 -0.04 2.03 1.99 1ig4A3 PRO 72 HG3 -0.08 0.00 0.06 -0.04 2.03 1.97 1ig4A3 PRO 72 HD2 -0.19 0.08 0.17 -0.04 3.68 3.71 1ig4A3 PRO 72 HD3 -0.05 0.02 0.08 -0.04 3.65 3.66 1ig4A3 ALA 73 H -0.08 0.09 0.07 -0.55 8.40 7.93 1ig4A3 ALA 73 HA -0.17 0.20 0.81 -0.75 4.34 4.43 1ig4A3 ALA 73 HB3 -0.01 0.01 0.04 -0.04 1.41 1.41 1ig4A3 PRO 74 HA -0.02 0.01 0.46 -0.51 4.44 4.37 1ig4A3 PRO 74 HB2 -0.03 0.01 -0.06 -0.04 2.28 2.16 1ig4A3 PRO 74 HB3 -0.03 -0.01 0.05 -0.04 2.02 1.99 1ig4A3 PRO 74 HG2 -0.05 0.04 0.01 -0.04 2.03 1.99 1ig4A3 PRO 74 HG3 -0.05 0.00 -0.01 -0.04 2.03 1.93 1ig4A3 PRO 74 HD2 -0.11 0.26 -0.20 -0.04 3.68 3.59 1ig4A3 PRO 74 HD3 -0.09 -0.08 -0.30 -0.04 3.65 3.15 1ig4A3 LYS 75 H -0.01 0.03 0.09 -0.55 8.42 7.97 1ig4A3 LYS 75 HA -0.01 0.01 0.20 -0.75 4.32 3.77 1ig4A3 LYS 75 HB2 -0.02 0.09 -0.62 -0.04 1.87 1.28 1ig4A3 LYS 75 HB3 -0.01 0.02 0.06 -0.04 1.79 1.81 1ig4A3 LYS 75 HG2 -0.01 -0.01 0.03 -0.04 1.46 1.43 1ig4A3 LYS 75 HG3 -0.01 -0.01 -0.09 -0.04 1.46 1.31 1ig4A3 LYS 75 HD2 -0.01 -0.02 -0.01 -0.04 1.69 1.62 1ig4A3 LYS 75 HD3 -0.01 0.02 -0.02 -0.04 1.68 1.63 1ig4A3 LYS 75 HE2 -0.00 0.00 0.01 -0.04 2.99 2.95 1ig4A3 LYS 75 HE3 -0.01 0.02 0.04 -0.04 2.99 3.00