============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. TYR 7 0.840 14.284 25.767 17.110 -99.200 -91.000 PHE 8 1.000 7.728 20.289 10.231 -99.200 -91.000 TYR 15 0.840 9.776 26.163 6.736 -99.200 -91.000 HIS 22 0.900 16.792 33.694 -6.024 -99.200 -91.000 PHE 29 1.000 16.771 41.205 6.087 -99.200 -91.000 PHE 37 1.000 18.873 33.315 11.223 -99.200 -91.000 TRP 41 1.040 20.646 24.993 5.578 -99.200 -91.000 TRP6 41 1.020 20.269 26.976 4.326 -99.200 -91.000 HIS 58 0.900 0.838 23.742 -0.890 -99.200 -91.000 TYR 64 0.840 4.176 22.197 -3.495 -99.200 -91.000 HIS 75 0.900 3.486 33.670 3.712 -99.200 -91.000 TYR 79 0.840 17.657 39.123 -0.564 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3ic4A1 GLY -9 HA2 0.00 -0.00 0.14 -0.51 4.01 3.63 3ic4A1 GLY -9 HA3 -0.00 -0.04 0.08 -0.51 4.01 3.54 3ic4A1 GLY -8 H 0.00 0.02 0.12 -0.55 8.43 8.03 3ic4A1 GLY -8 HA2 0.01 0.05 0.23 -0.51 4.01 3.79 3ic4A1 GLY -8 HA3 0.00 0.14 0.35 -0.51 4.01 3.99 3ic4A1 ARG -7 H 0.00 0.23 0.07 -0.55 8.46 8.21 3ic4A1 ARG -7 HA 0.01 0.17 0.86 -0.75 4.34 4.62 3ic4A1 ARG -7 HB2 -0.00 0.01 -0.04 -0.04 1.90 1.82 3ic4A1 ARG -7 HB3 -0.00 0.10 -0.38 -0.04 1.80 1.48 3ic4A1 ARG -7 HG2 -0.00 -0.06 -0.27 -0.04 1.67 1.29 3ic4A1 ARG -7 HG3 -0.00 -0.03 -0.27 -0.04 1.67 1.33 3ic4A1 ARG -7 HD2 -0.00 0.04 -0.13 -0.04 3.22 3.09 3ic4A1 ARG -7 HD3 -0.00 0.06 -0.12 -0.04 3.22 3.12 3ic4A1 GLU -6 H 0.01 0.30 0.16 -0.55 8.60 8.53 3ic4A1 GLU -6 HA 0.02 0.11 0.62 -0.75 4.29 4.28 3ic4A1 GLU -6 HB2 0.06 0.05 -0.22 -0.04 2.09 1.94 3ic4A1 GLU -6 HB3 0.07 0.03 -0.08 -0.04 1.99 1.97 3ic4A1 GLU -6 HG2 0.25 0.05 -0.05 -0.04 2.34 2.54 3ic4A1 GLU -6 HG3 0.26 0.12 -0.06 -0.04 2.34 2.63 3ic4A1 ASN -5 H 0.06 0.15 0.12 -0.55 8.53 8.31 3ic4A1 ASN -5 HA -0.00 0.12 0.53 -0.75 4.76 4.65 3ic4A1 ASN -5 HB2 0.03 0.08 0.09 -0.04 2.88 3.04 3ic4A1 ASN -5 HB3 0.13 -0.01 0.13 -0.04 2.79 3.00 3ic4A1 ASN -5 HD21 0.11 0.06 0.03 -0.04 7.03 7.18 3ic4A1 ASN -5 HD22 0.03 0.06 0.03 -0.04 7.74 7.82 3ic4A1 LEU -4 H -0.12 0.18 0.20 -0.55 8.37 8.08 3ic4A1 LEU -4 HA -0.07 0.14 0.33 -0.75 4.35 3.99 3ic4A1 LEU -4 HB2 -0.54 -0.07 0.11 -0.04 1.64 1.10 3ic4A1 LEU -4 HB3 -0.33 0.10 -0.05 -0.04 1.64 1.32 3ic4A1 LEU -4 HG -0.12 -0.01 0.11 -0.04 1.64 1.57 3ic4A1 LEU -4 HD13 -0.19 0.00 0.02 -0.04 0.93 0.73 3ic4A1 LEU -4 HD23 -0.08 0.02 0.00 -0.04 0.89 0.79 3ic4A1 TYR -3 H -0.11 0.01 -0.18 -0.55 8.29 7.45 3ic4A1 TYR -3 HA -0.01 0.30 0.47 -0.75 4.56 4.57 3ic4A1 TYR -3 HB2 -0.01 -0.08 0.03 -0.04 3.06 2.96 3ic4A1 TYR -3 HB3 -0.05 0.08 0.01 -0.04 2.98 2.97 3ic4A1 TYR -3 HD2 -0.03 0.13 -0.00 -0.04 7.15 7.21 3ic4A1 TYR -3 HE2 -0.03 0.02 -0.02 -0.04 6.85 6.78 3ic4A1 PHE -2 H 0.25 0.01 -0.32 -0.55 8.34 7.73 3ic4A1 PHE -2 HA 0.08 0.09 0.36 -0.75 4.62 4.41 3ic4A1 PHE -2 HB2 0.06 -0.10 0.06 -0.04 3.15 3.13 3ic4A1 PHE -2 HB3 0.04 0.12 0.09 -0.04 3.06 3.27 3ic4A1 PHE -2 HD2 0.12 -0.01 -0.04 -0.04 7.28 7.31 3ic4A1 PHE -2 HE2 0.09 -0.01 -0.03 -0.04 7.38 7.39 3ic4A1 PHE -2 HZ 0.06 0.08 -0.11 -0.04 7.32 7.30 3ic4A1 GLN -1 H 0.06 0.17 -0.66 -0.55 8.47 7.50 3ic4A1 GLN -1 HA -0.17 0.12 0.51 -0.75 4.36 4.07 3ic4A1 GLN -1 HB2 0.01 0.06 0.04 -0.04 2.15 2.22 3ic4A1 GLN -1 HB3 -0.01 -0.02 0.12 -0.04 2.02 2.06 3ic4A1 GLN -1 HG2 0.04 0.00 -0.11 -0.04 2.40 2.29 3ic4A1 GLN -1 HG3 0.17 0.00 -0.15 -0.04 2.39 2.38 3ic4A1 GLN -1 HE21 0.03 -0.04 -0.08 -0.04 6.97 6.85 3ic4A1 GLN -1 HE22 0.03 0.03 -0.06 -0.04 7.69 7.66 3ic4A1 GLY 0 H -0.01 0.31 -0.63 -0.55 8.43 7.55 3ic4A1 GLY 0 HA2 0.00 0.07 0.08 -0.51 4.01 3.66 3ic4A1 GLY 0 HA3 -0.01 0.07 0.27 -0.51 4.01 3.83 3ic4A1 ALA 2 HA 0.11 -0.12 0.22 -0.75 4.34 3.80 3ic4A1 ALA 2 HB3 -0.09 -0.01 -0.17 -0.04 1.41 1.11 3ic4A1 GLU 3 H 0.02 0.03 0.09 -0.55 8.60 8.20 3ic4A1 GLU 3 HA 0.03 0.09 0.56 -0.75 4.29 4.22 3ic4A1 GLU 3 HB2 0.02 0.01 0.19 -0.04 2.09 2.26 3ic4A1 GLU 3 HB3 0.02 0.03 0.08 -0.04 1.99 2.08 3ic4A1 GLU 3 HG2 0.03 -0.05 0.07 -0.04 2.34 2.34 3ic4A1 GLU 3 HG3 0.02 -0.01 0.07 -0.04 2.34 2.37 3ic4A1 VAL 4 H 0.02 0.07 0.03 -0.55 8.24 7.80 3ic4A1 VAL 4 HA 0.03 0.42 0.95 -0.75 4.13 4.77 3ic4A1 VAL 4 HB 0.10 0.02 0.17 -0.04 2.12 2.37 3ic4A1 VAL 4 HG13 0.04 -0.02 -0.12 -0.04 0.97 0.83 3ic4A1 VAL 4 HG23 0.04 -0.01 -0.15 -0.04 0.95 0.78 3ic4A1 LEU 5 H 0.01 0.70 0.22 -0.55 8.37 8.75 3ic4A1 LEU 5 HA -0.09 0.23 0.88 -0.75 4.35 4.62 3ic4A1 LEU 5 HB2 -0.07 0.06 -0.19 -0.04 1.64 1.40 3ic4A1 LEU 5 HB3 -0.06 0.04 0.05 -0.04 1.64 1.64 3ic4A1 LEU 5 HG -0.56 0.04 -0.08 -0.04 1.64 1.00 3ic4A1 LEU 5 HD13 -0.24 0.01 -0.17 -0.04 0.93 0.49 3ic4A1 LEU 5 HD23 -0.22 0.04 -0.09 -0.04 0.89 0.57 3ic4A1 TYR 7 HA -0.02 -0.06 0.44 -0.75 4.56 4.17 3ic4A1 TYR 7 HB2 0.04 -0.05 0.23 -0.04 3.06 3.25 3ic4A1 TYR 7 HB3 0.07 -0.06 0.03 -0.04 2.98 2.99 3ic4A1 TYR 7 HD2 0.06 0.02 -0.03 -0.04 7.15 7.16 3ic4A1 TYR 7 HE2 0.13 0.02 -0.07 -0.04 6.85 6.88 3ic4A1 GLY 8 H 0.16 0.56 0.39 -0.55 8.43 9.00 3ic4A1 GLY 8 HA2 0.24 0.05 0.45 -0.51 4.01 4.24 3ic4A1 GLY 8 HA3 0.31 0.05 0.45 -0.51 4.01 4.31 3ic4A1 LEU 9 H 0.31 0.23 0.21 -0.55 8.37 8.57 3ic4A1 LEU 9 HA 0.29 -0.02 0.88 -0.75 4.35 4.75 3ic4A1 LEU 9 HB2 0.11 -0.00 0.10 -0.04 1.64 1.80 3ic4A1 LEU 9 HB3 0.06 -0.04 0.04 -0.04 1.64 1.66 3ic4A1 LEU 9 HG 0.16 0.03 -0.16 -0.04 1.64 1.63 3ic4A1 LEU 9 HD13 0.08 0.04 -0.02 -0.04 0.93 0.98 3ic4A1 LEU 9 HD23 0.12 0.00 0.05 -0.04 0.89 1.03 3ic4A1 SER 10 H -0.19 0.14 0.12 -0.55 8.46 7.98 3ic4A1 SER 10 HA -1.59 0.13 0.10 -0.75 4.49 2.38 3ic4A1 SER 10 HB2 -1.06 0.10 0.03 -0.04 3.95 2.98 3ic4A1 SER 10 HB3 -1.31 -0.04 0.04 -0.04 3.93 2.58 3ic4A1 THR 11 H -0.15 -0.05 -0.26 -0.55 8.28 7.27 3ic4A1 THR 11 HA -0.13 0.21 0.64 -0.75 4.39 4.35 3ic4A1 THR 11 HB -0.06 0.06 0.10 -0.04 4.32 4.38 3ic4A1 THR 11 HG23 -0.10 -0.00 -0.03 -0.04 1.22 1.05 3ic4A1 CYS 12 H -0.04 0.39 -0.29 -0.55 8.50 8.01 3ic4A1 CYS 12 HA -0.02 0.25 0.57 -0.75 4.58 4.62 3ic4A1 CYS 12 HB2 0.07 0.04 0.05 -0.04 2.97 3.09 3ic4A1 CYS 12 HB3 0.10 0.11 0.23 -0.04 2.97 3.37 3ic4A1 PRO 13 HA -0.09 0.11 0.36 -0.51 4.44 4.31 3ic4A1 PRO 13 HB2 -0.21 0.05 0.04 -0.04 2.28 2.12 3ic4A1 PRO 13 HB3 -0.12 0.09 0.12 -0.04 2.02 2.06 3ic4A1 PRO 13 HG2 -0.52 -0.01 0.14 -0.04 2.03 1.60 3ic4A1 PRO 13 HG3 -0.18 0.10 0.12 -0.04 2.03 2.03 3ic4A1 PRO 13 HD2 -0.13 0.06 0.27 -0.04 3.68 3.84 3ic4A1 PRO 13 HD3 -0.10 0.31 0.29 -0.04 3.65 4.12 3ic4A1 HIS 14 H -0.28 0.15 -0.08 -0.55 8.41 7.65 3ic4A1 HIS 14 HA -0.07 0.11 0.55 -0.75 4.63 4.47 3ic4A1 HIS 14 HB2 0.06 0.03 0.11 -0.04 3.26 3.42 3ic4A1 HIS 14 HB3 0.08 -0.04 0.14 -0.04 3.20 3.34 3ic4A1 HIS 14 HD2 0.04 0.03 0.09 -0.04 6.97 7.09 3ic4A1 HIS 14 HE1 0.03 0.04 0.03 -0.04 7.75 7.81 3ic4A1 CYS 15 H 0.15 0.07 -0.22 -0.55 8.50 7.95 3ic4A1 CYS 15 HA 0.18 0.08 0.48 -0.75 4.58 4.57 3ic4A1 CYS 15 HB2 0.22 0.25 0.19 -0.04 2.97 3.59 3ic4A1 CYS 15 HB3 0.47 0.00 0.01 -0.04 2.97 3.42 3ic4A1 LYS 16 H 0.06 0.55 -0.08 -0.55 8.42 8.39 3ic4A1 LYS 16 HA 0.15 0.03 0.41 -0.75 4.32 4.16 3ic4A1 LYS 16 HB2 -0.04 0.06 0.10 -0.04 1.87 1.95 3ic4A1 LYS 16 HB3 -0.01 -0.01 -0.06 -0.04 1.79 1.67 3ic4A1 LYS 16 HG2 -0.04 -0.01 -0.01 -0.04 1.46 1.37 3ic4A1 LYS 16 HG3 -0.04 0.13 -0.10 -0.04 1.46 1.40 3ic4A1 LYS 16 HD2 -0.06 -0.06 -0.11 -0.04 1.69 1.42 3ic4A1 LYS 16 HD3 -0.05 -0.02 -0.05 -0.04 1.68 1.52 3ic4A1 LYS 16 HE2 -0.12 0.12 0.00 -0.04 2.99 2.96 3ic4A1 LYS 16 HE3 -0.09 -0.05 -0.30 -0.04 2.99 2.50 3ic4A1 ARG 17 H -0.11 0.48 -0.19 -0.55 8.46 8.09 3ic4A1 ARG 17 HA -0.15 0.03 0.45 -0.75 4.34 3.92 3ic4A1 ARG 17 HB2 -0.60 0.10 0.20 -0.04 1.90 1.56 3ic4A1 ARG 17 HB3 -1.40 -0.05 -0.00 -0.04 1.80 0.30 3ic4A1 ARG 17 HG2 -0.21 -0.03 0.04 -0.04 1.67 1.44 3ic4A1 ARG 17 HG3 -0.20 0.13 0.10 -0.04 1.67 1.66 3ic4A1 ARG 17 HD2 -0.48 -0.03 0.01 -0.04 3.22 2.68 3ic4A1 ARG 17 HD3 -0.11 -0.01 0.00 -0.04 3.22 3.07 3ic4A1 THR 18 H -0.04 0.45 -0.19 -0.55 8.28 7.95 3ic4A1 THR 18 HA 0.31 -0.01 0.38 -0.75 4.39 4.31 3ic4A1 THR 18 HB 0.13 0.10 0.10 -0.04 4.32 4.60 3ic4A1 THR 18 HG23 0.09 0.00 -0.17 -0.04 1.22 1.10 3ic4A1 LEU 19 H 0.12 0.58 -0.15 -0.55 8.37 8.38 3ic4A1 LEU 19 HA -0.02 0.03 0.38 -0.75 4.35 3.98 3ic4A1 LEU 19 HB2 0.27 -0.01 0.04 -0.04 1.64 1.90 3ic4A1 LEU 19 HB3 0.21 0.13 0.13 -0.04 1.64 2.07 3ic4A1 LEU 19 HG 0.21 -0.00 -0.25 -0.04 1.64 1.56 3ic4A1 LEU 19 HD13 0.28 -0.01 -0.07 -0.04 0.93 1.08 3ic4A1 LEU 19 HD23 0.38 -0.01 -0.07 -0.04 0.89 1.15 3ic4A1 GLU 20 H 0.07 0.51 -0.19 -0.55 8.60 8.45 3ic4A1 GLU 20 HA 0.05 0.02 0.49 -0.75 4.29 4.09 3ic4A1 GLU 20 HB2 0.04 0.08 0.14 -0.04 2.09 2.31 3ic4A1 GLU 20 HB3 0.04 -0.04 0.04 -0.04 1.99 1.99 3ic4A1 GLU 20 HG2 0.06 0.20 0.07 -0.04 2.34 2.62 3ic4A1 GLU 20 HG3 0.03 -0.05 -0.01 -0.04 2.34 2.27 3ic4A1 PHE 21 H 0.20 0.54 -0.18 -0.55 8.34 8.35 3ic4A1 PHE 21 HA 0.03 0.00 0.47 -0.75 4.62 4.37 3ic4A1 PHE 21 HB2 0.23 -0.05 0.06 -0.04 3.15 3.35 3ic4A1 PHE 21 HB3 0.08 0.17 0.15 -0.04 3.06 3.42 3ic4A1 PHE 21 HD2 -0.01 0.02 -0.14 -0.04 7.28 7.12 3ic4A1 PHE 21 HE2 -0.04 0.03 -0.13 -0.04 7.38 7.20 3ic4A1 PHE 21 HZ -0.04 0.02 -0.20 -0.04 7.32 7.06 3ic4A1 LEU 22 H -0.03 0.54 -0.16 -0.55 8.37 8.17 3ic4A1 LEU 22 HA -0.34 0.01 0.40 -0.75 4.35 3.67 3ic4A1 LEU 22 HB2 -0.93 0.08 0.09 -0.04 1.64 0.84 3ic4A1 LEU 22 HB3 -1.51 -0.01 -0.06 -0.04 1.64 0.02 3ic4A1 LEU 22 HG -0.03 0.10 -0.02 -0.04 1.64 1.65 3ic4A1 LEU 22 HD13 -0.37 -0.02 -0.15 -0.04 0.93 0.35 3ic4A1 LEU 22 HD23 -0.02 -0.01 -0.09 -0.04 0.89 0.72 3ic4A1 LYS 23 H -0.14 0.52 -0.19 -0.55 8.42 8.06 3ic4A1 LYS 23 HA 0.16 0.04 0.36 -0.75 4.32 4.13 3ic4A1 LYS 23 HB2 0.03 0.06 0.13 -0.04 1.87 2.06 3ic4A1 LYS 23 HB3 0.06 -0.04 -0.07 -0.04 1.79 1.70 3ic4A1 LYS 23 HG2 0.24 -0.04 -0.00 -0.04 1.46 1.62 3ic4A1 LYS 23 HG3 0.24 0.10 0.03 -0.04 1.46 1.79 3ic4A1 LYS 23 HD2 0.20 -0.06 -0.09 -0.04 1.69 1.70 3ic4A1 LYS 23 HD3 0.13 -0.02 -0.21 -0.04 1.68 1.54 3ic4A1 LYS 23 HE2 0.07 0.02 -0.04 -0.04 2.99 3.00 3ic4A1 LYS 23 HE3 0.09 -0.00 -0.04 -0.04 2.99 3.00 3ic4A1 ARG 24 H -0.11 0.47 -0.22 -0.55 8.46 8.04 3ic4A1 ARG 24 HA -0.06 0.01 0.47 -0.75 4.34 4.01 3ic4A1 ARG 24 HB2 -0.05 -0.03 0.11 -0.04 1.90 1.90 3ic4A1 ARG 24 HB3 -0.17 0.11 0.17 -0.04 1.80 1.86 3ic4A1 ARG 24 HG2 -0.11 -0.00 -0.10 -0.04 1.67 1.42 3ic4A1 ARG 24 HG3 -0.06 -0.01 0.06 -0.04 1.67 1.62 3ic4A1 ARG 24 HD2 -0.01 -0.02 0.00 -0.04 3.22 3.15 3ic4A1 ARG 24 HD3 -0.00 -0.03 -0.02 -0.04 3.22 3.12 3ic4A1 GLU 25 H -0.33 0.38 -0.28 -0.55 8.60 7.82 3ic4A1 GLU 25 HA -0.23 -0.01 0.31 -0.75 4.29 3.60 3ic4A1 GLU 25 HB2 -0.74 0.10 0.10 -0.04 2.09 1.51 3ic4A1 GLU 25 HB3 -0.26 0.03 0.08 -0.04 1.99 1.80 3ic4A1 GLU 25 HG2 -0.13 -0.03 -0.05 -0.04 2.34 2.10 3ic4A1 GLU 25 HG3 -0.11 0.00 -0.07 -0.04 2.34 2.12 3ic4A1 GLY 26 H -0.07 0.34 -0.34 -0.55 8.43 7.82 3ic4A1 GLY 26 HA2 0.00 0.04 0.22 -0.51 4.01 3.76 3ic4A1 GLY 26 HA3 -0.02 0.08 0.38 -0.51 4.01 3.93 3ic4A1 VAL 27 H -0.02 0.06 -0.25 -0.55 8.24 7.49 3ic4A1 VAL 27 HA 0.03 0.06 0.60 -0.75 4.13 4.06 3ic4A1 VAL 27 HB 0.04 0.08 0.01 -0.04 2.12 2.22 3ic4A1 VAL 27 HG13 -0.00 0.02 -0.10 -0.04 0.97 0.85 3ic4A1 VAL 27 HG23 -0.01 -0.02 -0.08 -0.04 0.95 0.79 3ic4A1 ASP 28 H 0.04 0.11 0.16 -0.55 8.40 8.16 3ic4A1 ASP 28 HA 0.00 0.07 0.67 -0.75 4.63 4.62 3ic4A1 ASP 28 HB2 0.01 -0.03 0.19 -0.04 2.71 2.84 3ic4A1 ASP 28 HB3 -0.03 -0.02 -0.02 -0.04 2.70 2.59 3ic4A1 PHE 29 H -0.20 0.28 0.19 -0.55 8.34 8.05 3ic4A1 PHE 29 HA -0.11 0.18 0.64 -0.75 4.62 4.57 3ic4A1 PHE 29 HB2 -0.08 0.03 -0.03 -0.04 3.15 3.03 3ic4A1 PHE 29 HB3 -0.05 0.04 -0.31 -0.04 3.06 2.69 3ic4A1 PHE 29 HD2 -0.09 0.21 -0.26 -0.04 7.28 7.09 3ic4A1 PHE 29 HE2 -0.07 -0.02 -0.19 -0.04 7.38 7.05 3ic4A1 PHE 29 HZ -0.02 -0.03 -0.10 -0.04 7.32 7.14 3ic4A1 GLU 30 H -0.09 0.67 0.35 -0.55 8.60 8.99 3ic4A1 GLU 30 HA -0.48 0.13 0.86 -0.75 4.29 4.04 3ic4A1 GLU 30 HB2 -0.40 0.06 0.04 -0.04 2.09 1.74 3ic4A1 GLU 30 HB3 -0.52 -0.05 0.04 -0.04 1.99 1.42 3ic4A1 GLU 30 HG2 -0.54 -0.04 -0.31 -0.04 2.34 1.41 3ic4A1 GLU 30 HG3 -1.83 -0.01 -0.04 -0.04 2.34 0.41 3ic4A1 VAL 31 H -0.32 0.21 0.15 -0.55 8.24 7.73 3ic4A1 VAL 31 HA -0.30 0.25 0.96 -0.75 4.13 4.29 3ic4A1 VAL 31 HB -0.23 0.08 -0.15 -0.04 2.12 1.77 3ic4A1 VAL 31 HG13 -0.48 -0.01 -0.05 -0.04 0.97 0.38 3ic4A1 VAL 31 HG23 -1.43 -0.02 -0.25 -0.04 0.95 -0.78 3ic4A1 ILE 32 H -0.36 0.33 0.16 -0.55 8.25 7.82 3ic4A1 ILE 32 HA -0.16 0.15 0.82 -0.75 4.18 4.24 3ic4A1 ILE 32 HB -0.13 0.06 0.15 -0.04 1.89 1.93 3ic4A1 ILE 32 HG12 -0.03 0.01 -0.05 -0.04 1.49 1.38 3ic4A1 ILE 32 HG13 -0.19 -0.01 -0.29 -0.04 1.21 0.67 3ic4A1 ILE 32 HG23 0.11 -0.01 -0.21 -0.04 0.93 0.77 3ic4A1 ILE 32 HD13 0.06 0.01 -0.12 -0.04 0.88 0.79 3ic4A1 TRP 33 H 0.06 0.24 0.01 -0.55 7.97 7.73 3ic4A1 TRP 33 HA 0.07 0.22 0.72 -0.75 4.62 4.88 3ic4A1 TRP 33 HB2 0.03 0.06 0.17 -0.04 3.23 3.45 3ic4A1 TRP 33 HB3 0.04 -0.16 0.04 -0.04 3.23 3.10 3ic4A1 TRP 33 HD1 0.02 0.05 -0.02 -0.04 7.22 7.23 3ic4A1 TRP 33 HE1 0.02 0.07 -0.07 -0.04 10.20 10.19 3ic4A1 TRP 33 HE3 0.06 -0.07 -0.59 -0.04 7.59 6.95 3ic4A1 TRP 33 HZ2 0.05 0.06 -0.10 -0.04 7.44 7.41 3ic4A1 TRP 33 HZ3 0.06 -0.01 -0.34 -0.04 7.13 6.80 3ic4A1 TRP 33 HH2 0.05 0.07 -0.22 -0.04 7.19 7.06 3ic4A1 ILE 34 H 0.31 0.75 0.41 -0.55 8.25 9.17 3ic4A1 ILE 34 HA 0.15 0.08 0.23 -0.75 4.18 3.89 3ic4A1 ILE 34 HB 0.17 -0.02 0.10 -0.04 1.89 2.10 3ic4A1 ILE 34 HG12 0.21 -0.02 -0.06 -0.04 1.49 1.58 3ic4A1 ILE 34 HG13 0.24 0.10 0.10 -0.04 1.21 1.61 3ic4A1 ILE 34 HG23 0.11 0.01 -0.07 -0.04 0.93 0.93 3ic4A1 ILE 34 HD13 0.17 0.01 -0.12 -0.04 0.88 0.91 3ic4A1 ASP 35 H 0.18 -0.03 -0.03 -0.55 8.40 7.98 3ic4A1 ASP 35 HA 0.06 0.21 0.59 -0.75 4.63 4.74 3ic4A1 ASP 35 HB2 0.01 0.11 0.10 -0.04 2.71 2.89 3ic4A1 ASP 35 HB3 0.05 -0.01 0.13 -0.04 2.70 2.83 3ic4A1 LYS 36 H 0.16 0.21 -0.43 -0.55 8.42 7.80 3ic4A1 LYS 36 HA 0.05 0.14 0.72 -0.75 4.32 4.47 3ic4A1 LYS 36 HB2 0.19 0.13 0.08 -0.04 1.87 2.23 3ic4A1 LYS 36 HB3 0.10 0.01 0.13 -0.04 1.79 1.99 3ic4A1 LYS 36 HG2 0.06 -0.20 -0.08 -0.04 1.46 1.20 3ic4A1 LYS 36 HG3 0.17 -0.01 0.02 -0.04 1.46 1.60 3ic4A1 LYS 36 HD2 0.02 0.03 0.01 -0.04 1.69 1.71 3ic4A1 LYS 36 HD3 0.02 0.08 0.03 -0.04 1.68 1.77 3ic4A1 LYS 36 HE2 -0.07 0.05 -0.04 -0.04 2.99 2.89 3ic4A1 LYS 36 HE3 -0.11 -0.11 -0.11 -0.04 2.99 2.62 3ic4A1 LEU 37 H 0.08 0.29 -0.26 -0.55 8.37 7.94 3ic4A1 LEU 37 HA 0.03 0.10 0.76 -0.75 4.35 4.49 3ic4A1 LEU 37 HB2 0.05 0.16 0.06 -0.04 1.64 1.86 3ic4A1 LEU 37 HB3 0.01 -0.15 -0.10 -0.04 1.64 1.37 3ic4A1 LEU 37 HG 0.09 0.11 -0.06 -0.04 1.64 1.74 3ic4A1 LEU 37 HD13 0.03 -0.00 -0.12 -0.04 0.93 0.79 3ic4A1 LEU 37 HD23 0.02 0.01 -0.11 -0.04 0.89 0.78 3ic4A1 GLU 38 H 0.01 0.19 0.18 -0.55 8.60 8.43 3ic4A1 GLU 38 HA 0.01 0.23 0.86 -0.75 4.29 4.64 3ic4A1 GLU 38 HB2 0.01 -0.02 0.02 -0.04 2.09 2.05 3ic4A1 GLU 38 HB3 0.01 -0.02 0.05 -0.04 1.99 1.98 3ic4A1 GLU 38 HG2 0.01 0.04 -0.50 -0.04 2.34 1.85 3ic4A1 GLU 38 HG3 0.01 0.00 -0.08 -0.04 2.34 2.23 3ic4A1 GLY 39 H 0.00 0.22 0.15 -0.55 8.43 8.26 3ic4A1 GLY 39 HA2 -0.00 0.12 0.35 -0.51 4.01 3.97 3ic4A1 GLY 39 HA3 -0.00 0.05 0.26 -0.51 4.01 3.81 3ic4A1 GLU 40 H -0.01 0.20 0.23 -0.55 8.60 8.48 3ic4A1 GLU 40 HA -0.00 0.08 0.46 -0.75 4.29 4.07 3ic4A1 GLU 40 HB2 -0.01 0.02 0.17 -0.04 2.09 2.23 3ic4A1 GLU 40 HB3 -0.01 0.06 0.02 -0.04 1.99 2.01 3ic4A1 GLU 40 HG2 -0.00 -0.01 0.08 -0.04 2.34 2.37 3ic4A1 GLU 40 HG3 -0.00 0.07 0.05 -0.04 2.34 2.41 3ic4A1 GLU 41 H -0.02 0.22 0.03 -0.55 8.60 8.28 3ic4A1 GLU 41 HA -0.08 0.10 0.49 -0.75 4.29 4.04 3ic4A1 GLU 41 HB2 -0.04 0.02 0.16 -0.04 2.09 2.19 3ic4A1 GLU 41 HB3 -0.03 0.02 0.16 -0.04 1.99 2.11 3ic4A1 GLU 41 HG2 -0.08 -0.02 -0.07 -0.04 2.34 2.13 3ic4A1 GLU 41 HG3 -0.13 0.01 0.08 -0.04 2.34 2.27 3ic4A1 ARG 42 H -0.01 0.30 -0.53 -0.55 8.46 7.67 3ic4A1 ARG 42 HA 0.02 0.05 0.37 -0.75 4.34 4.03 3ic4A1 ARG 42 HB2 0.02 -0.03 -0.48 -0.04 1.90 1.37 3ic4A1 ARG 42 HB3 0.01 0.09 -0.18 -0.04 1.80 1.68 3ic4A1 ARG 42 HG2 0.04 -0.05 -0.25 -0.04 1.67 1.36 3ic4A1 ARG 42 HG3 0.05 0.10 -0.03 -0.04 1.67 1.76 3ic4A1 ARG 42 HD2 0.02 -0.06 -0.09 -0.04 3.22 3.05 3ic4A1 ARG 42 HD3 0.03 -0.04 -0.09 -0.04 3.22 3.09 3ic4A1 LYS 43 H 0.00 0.46 -0.17 -0.55 8.42 8.17 3ic4A1 LYS 43 HA 0.02 0.02 0.37 -0.75 4.32 3.98 3ic4A1 LYS 43 HB2 0.00 0.04 0.16 -0.04 1.87 2.02 3ic4A1 LYS 43 HB3 0.01 0.01 0.01 -0.04 1.79 1.77 3ic4A1 LYS 43 HG2 -0.00 -0.02 0.01 -0.04 1.46 1.41 3ic4A1 LYS 43 HG3 0.00 0.12 0.01 -0.04 1.46 1.54 3ic4A1 LYS 43 HD2 -0.00 -0.01 -0.03 -0.04 1.69 1.61 3ic4A1 LYS 43 HD3 -0.01 0.02 -0.02 -0.04 1.68 1.63 3ic4A1 LYS 43 HE2 -0.01 0.00 -0.03 -0.04 2.99 2.92 3ic4A1 LYS 43 HE3 -0.01 -0.06 -0.09 -0.04 2.99 2.79 3ic4A1 LYS 44 H -0.01 0.53 -0.24 -0.55 8.42 8.14 3ic4A1 LYS 44 HA 0.07 0.03 0.41 -0.75 4.32 4.07 3ic4A1 LYS 44 HB2 -0.02 0.04 0.15 -0.04 1.87 2.00 3ic4A1 LYS 44 HB3 -0.13 0.11 0.19 -0.04 1.79 1.92 3ic4A1 LYS 44 HG2 0.08 0.00 -0.14 -0.04 1.46 1.37 3ic4A1 LYS 44 HG3 0.11 -0.01 0.03 -0.04 1.46 1.55 3ic4A1 LYS 44 HD2 -0.11 -0.02 0.03 -0.04 1.69 1.55 3ic4A1 LYS 44 HD3 -0.42 -0.03 -0.00 -0.04 1.68 1.18 3ic4A1 LYS 44 HE2 0.10 0.01 -0.01 -0.04 2.99 3.05 3ic4A1 LYS 44 HE3 0.02 -0.01 -0.00 -0.04 2.99 2.95 3ic4A1 VAL 45 H -0.02 0.43 -0.16 -0.55 8.24 7.95 3ic4A1 VAL 45 HA 0.35 0.07 0.48 -0.75 4.13 4.28 3ic4A1 VAL 45 HB 0.08 0.06 0.13 -0.04 2.12 2.35 3ic4A1 VAL 45 HG13 0.35 -0.01 -0.07 -0.04 0.97 1.19 3ic4A1 VAL 45 HG23 -0.17 0.05 0.04 -0.04 0.95 0.82 3ic4A1 ILE 46 H 0.08 0.63 -0.08 -0.55 8.25 8.33 3ic4A1 ILE 46 HA 0.10 0.01 0.47 -0.75 4.18 4.00 3ic4A1 ILE 46 HB 0.08 0.07 0.12 -0.04 1.89 2.11 3ic4A1 ILE 46 HG12 0.10 -0.04 -0.02 -0.04 1.49 1.49 3ic4A1 ILE 46 HG13 0.09 0.05 0.03 -0.04 1.21 1.33 3ic4A1 ILE 46 HG23 0.21 -0.01 -0.09 -0.04 0.93 1.00 3ic4A1 ILE 46 HD13 0.04 -0.03 -0.12 -0.04 0.88 0.73 3ic4A1 GLU 47 H 0.11 0.53 -0.18 -0.55 8.60 8.51 3ic4A1 GLU 47 HA 0.16 0.02 0.45 -0.75 4.29 4.16 3ic4A1 GLU 47 HB2 0.10 0.11 0.16 -0.04 2.09 2.42 3ic4A1 GLU 47 HB3 0.09 -0.02 0.04 -0.04 1.99 2.05 3ic4A1 GLU 47 HG2 0.07 0.11 0.04 -0.04 2.34 2.51 3ic4A1 GLU 47 HG3 0.06 -0.04 -0.00 -0.04 2.34 2.31 3ic4A1 LYS 48 H 0.14 0.40 -0.24 -0.55 8.42 8.16 3ic4A1 LYS 48 HA 0.00 0.03 0.46 -0.75 4.32 4.06 3ic4A1 LYS 48 HB2 0.29 0.03 0.14 -0.04 1.87 2.29 3ic4A1 LYS 48 HB3 0.24 0.08 0.23 -0.04 1.79 2.30 3ic4A1 LYS 48 HG2 -0.16 -0.00 0.01 -0.04 1.46 1.27 3ic4A1 LYS 48 HG3 -0.13 0.00 -0.22 -0.04 1.46 1.07 3ic4A1 LYS 48 HD2 -0.12 -0.04 0.01 -0.04 1.69 1.51 3ic4A1 LYS 48 HD3 -0.13 -0.05 0.03 -0.04 1.68 1.49 3ic4A1 LYS 48 HE2 -0.68 0.14 0.05 -0.04 2.99 2.46 3ic4A1 LYS 48 HE3 -0.17 0.02 -0.02 -0.04 2.99 2.78 3ic4A1 VAL 49 H -0.15 0.60 -0.01 -0.55 8.24 8.13 3ic4A1 VAL 49 HA -0.53 0.03 0.45 -0.75 4.13 3.33 3ic4A1 VAL 49 HB -0.09 0.12 0.19 -0.04 2.12 2.30 3ic4A1 VAL 49 HG13 -0.08 0.01 -0.18 -0.04 0.97 0.68 3ic4A1 VAL 49 HG23 -0.39 -0.02 0.01 -0.04 0.95 0.51 3ic4A1 HIS 50 H -0.02 0.44 -0.27 -0.55 8.41 8.01 3ic4A1 HIS 50 HA -0.35 0.14 0.47 -0.75 4.63 4.14 3ic4A1 HIS 50 HB2 -0.70 -0.00 0.05 -0.04 3.26 2.57 3ic4A1 HIS 50 HB3 -0.16 0.12 0.15 -0.04 3.20 3.27 3ic4A1 HIS 50 HD2 -0.93 -0.08 -0.46 -0.04 6.97 5.46 3ic4A1 HIS 50 HE1 -0.04 -0.03 -0.09 -0.04 7.75 7.55 3ic4A1 SER 51 H -0.06 0.46 -0.17 -0.55 8.46 8.15 3ic4A1 SER 51 HA -0.16 -0.01 0.39 -0.75 4.49 3.95 3ic4A1 SER 51 HB2 -0.04 -0.08 0.09 -0.04 3.95 3.87 3ic4A1 SER 51 HB3 0.00 0.04 0.13 -0.04 3.93 4.07 3ic4A1 ILE 52 H -0.23 0.31 -0.40 -0.55 8.25 7.38 3ic4A1 ILE 52 HA -0.21 0.10 0.61 -0.75 4.18 3.93 3ic4A1 ILE 52 HB -0.28 0.05 0.17 -0.04 1.89 1.79 3ic4A1 ILE 52 HG12 -0.08 -0.00 -0.06 -0.04 1.49 1.31 3ic4A1 ILE 52 HG13 -0.15 0.05 -0.05 -0.04 1.21 1.02 3ic4A1 ILE 52 HG23 -0.34 -0.02 -0.20 -0.04 0.93 0.33 3ic4A1 ILE 52 HD13 -0.09 -0.03 -0.11 -0.04 0.88 0.61 3ic4A1 SER 53 H -0.34 0.54 0.15 -0.55 8.46 8.26 3ic4A1 SER 53 HA -0.62 0.17 0.50 -0.75 4.49 3.79 3ic4A1 SER 53 HB2 -0.08 -0.08 0.06 -0.04 3.95 3.81 3ic4A1 SER 53 HB3 -0.22 0.01 0.02 -0.04 3.93 3.70 3ic4A1 GLY 54 H -0.43 0.60 -0.01 -0.55 8.43 8.05 3ic4A1 GLY 54 HA2 -0.61 0.09 0.32 -0.51 4.01 3.29 3ic4A1 GLY 54 HA3 -0.22 0.04 0.57 -0.51 4.01 3.88 3ic4A1 SER 55 H -0.25 0.09 -0.29 -0.55 8.46 7.47 3ic4A1 SER 55 HA -0.06 0.20 0.82 -0.75 4.49 4.69 3ic4A1 SER 55 HB2 0.00 -0.06 0.06 -0.04 3.95 3.91 3ic4A1 SER 55 HB3 -0.05 0.14 -0.16 -0.04 3.93 3.82 3ic4A1 TYR 56 H 0.12 0.15 0.05 -0.55 8.29 8.06 3ic4A1 TYR 56 HA 0.05 0.28 0.74 -0.75 4.56 4.88 3ic4A1 TYR 56 HB2 0.03 -0.02 0.11 -0.04 3.06 3.14 3ic4A1 TYR 56 HB3 0.03 -0.03 0.19 -0.04 2.98 3.13 3ic4A1 TYR 56 HD2 0.03 -0.01 -0.02 -0.04 7.15 7.11 3ic4A1 TYR 56 HE2 -0.12 0.00 -0.11 -0.04 6.85 6.59 3ic4A1 SER 57 H 0.03 0.09 -0.28 -0.55 8.46 7.75 3ic4A1 SER 57 HA 0.09 0.17 0.91 -0.75 4.49 4.91 3ic4A1 SER 57 HB2 0.03 0.02 -0.06 -0.04 3.95 3.90 3ic4A1 SER 57 HB3 0.04 0.05 0.04 -0.04 3.93 4.02 3ic4A1 VAL 58 H 0.08 0.22 0.17 -0.55 8.24 8.17 3ic4A1 VAL 58 HA 0.09 0.26 0.44 -0.75 4.13 4.16 3ic4A1 VAL 58 HB 0.16 0.06 0.13 -0.04 2.12 2.43 3ic4A1 VAL 58 HG13 0.12 0.02 -0.36 -0.04 0.97 0.72 3ic4A1 VAL 58 HG23 0.14 -0.04 -0.10 -0.04 0.95 0.91 3ic4A1 PRO 59 HA 0.15 0.25 0.52 -0.51 4.44 4.85 3ic4A1 PRO 59 HB2 0.11 0.18 -0.16 -0.04 2.28 2.37 3ic4A1 PRO 59 HB3 0.15 -0.06 0.06 -0.04 2.02 2.13 3ic4A1 PRO 59 HG2 0.11 -0.05 -0.20 -0.04 2.03 1.84 3ic4A1 PRO 59 HG3 0.17 0.08 -0.20 -0.04 2.03 2.04 3ic4A1 PRO 59 HD2 0.09 0.06 0.36 -0.04 3.68 4.14 3ic4A1 PRO 59 HD3 0.19 -0.09 0.02 -0.04 3.65 3.73 3ic4A1 VAL 60 H 0.16 0.64 0.36 -0.55 8.24 8.85 3ic4A1 VAL 60 HA 0.10 0.27 0.90 -0.75 4.13 4.65 3ic4A1 VAL 60 HB 0.11 -0.03 0.22 -0.04 2.12 2.38 3ic4A1 VAL 60 HG13 0.05 0.00 -0.14 -0.04 0.97 0.84 3ic4A1 VAL 60 HG23 0.00 -0.03 -0.02 -0.04 0.95 0.86 3ic4A1 VAL 61 H 0.10 0.56 0.29 -0.55 8.24 8.63 3ic4A1 VAL 61 HA 0.08 0.40 0.96 -0.75 4.13 4.81 3ic4A1 VAL 61 HB 0.03 -0.08 0.07 -0.04 2.12 2.09 3ic4A1 VAL 61 HG13 0.03 -0.00 -0.16 -0.04 0.97 0.79 3ic4A1 VAL 61 HG23 0.03 -0.02 -0.24 -0.04 0.95 0.68 3ic4A1 VAL 62 H 0.07 0.72 0.26 -0.55 8.24 8.74 3ic4A1 VAL 62 HA 0.11 0.22 1.01 -0.75 4.13 4.72 3ic4A1 VAL 62 HB 0.09 -0.06 0.07 -0.04 2.12 2.18 3ic4A1 VAL 62 HG13 0.07 0.02 -0.14 -0.04 0.97 0.87 3ic4A1 VAL 62 HG23 0.19 -0.00 -0.18 -0.04 0.95 0.92 3ic4A1 LYS 63 H 0.05 0.55 0.12 -0.55 8.42 8.59 3ic4A1 LYS 63 HA 0.03 0.33 0.76 -0.75 4.32 4.68 3ic4A1 LYS 63 HB2 0.03 -0.07 -0.07 -0.04 1.87 1.71 3ic4A1 LYS 63 HB3 0.02 -0.06 0.09 -0.04 1.79 1.80 3ic4A1 LYS 63 HG2 0.02 -0.08 -0.15 -0.04 1.46 1.21 3ic4A1 LYS 63 HG3 0.02 0.20 0.09 -0.04 1.46 1.73 3ic4A1 LYS 63 HD2 0.02 -0.08 -0.04 -0.04 1.69 1.56 3ic4A1 LYS 63 HD3 0.02 0.17 -0.00 -0.04 1.68 1.82 3ic4A1 LYS 63 HE2 0.01 -0.06 -0.02 -0.04 2.99 2.88 3ic4A1 LYS 63 HE3 0.02 -0.04 -0.00 -0.04 2.99 2.92 3ic4A1 GLY 64 H 0.02 0.28 0.12 -0.55 8.43 8.32 3ic4A1 GLY 64 HA2 0.02 0.06 0.39 -0.51 4.01 3.96 3ic4A1 GLY 64 HA3 0.01 -0.03 0.58 -0.51 4.01 4.06 3ic4A1 ASP 65 H 0.01 0.09 0.25 -0.55 8.40 8.21 3ic4A1 ASP 65 HA 0.02 0.20 0.63 -0.75 4.63 4.73 3ic4A1 ASP 65 HB2 0.01 -0.02 0.13 -0.04 2.71 2.79 3ic4A1 ASP 65 HB3 0.01 0.00 0.19 -0.04 2.70 2.87 3ic4A1 LYS 66 H 0.03 0.47 -0.14 -0.55 8.42 8.22 3ic4A1 LYS 66 HA 0.02 0.13 0.78 -0.75 4.32 4.50 3ic4A1 LYS 66 HB2 -0.00 0.13 0.14 -0.04 1.87 2.10 3ic4A1 LYS 66 HB3 -0.04 -0.01 0.11 -0.04 1.79 1.81 3ic4A1 LYS 66 HG2 -0.02 0.03 -0.06 -0.04 1.46 1.37 3ic4A1 LYS 66 HG3 -0.00 -0.09 -0.05 -0.04 1.46 1.27 3ic4A1 LYS 66 HD2 -0.02 -0.04 0.00 -0.04 1.69 1.59 3ic4A1 LYS 66 HD3 -0.02 0.06 0.02 -0.04 1.68 1.70 3ic4A1 LYS 66 HE2 -0.04 -0.02 -0.01 -0.04 2.99 2.88 3ic4A1 LYS 66 HE3 -0.06 0.04 0.03 -0.04 2.99 2.96 3ic4A1 HIS 67 H -0.20 0.24 0.25 -0.55 8.41 8.15 3ic4A1 HIS 67 HA 0.00 0.24 0.70 -0.75 4.63 4.82 3ic4A1 HIS 67 HB2 0.01 0.00 0.01 -0.04 3.26 3.25 3ic4A1 HIS 67 HB3 -0.00 0.07 -0.17 -0.04 3.20 3.06 3ic4A1 HIS 67 HD2 -0.03 -0.10 -0.39 -0.04 6.97 6.40 3ic4A1 HIS 67 HE1 -0.05 0.00 0.04 -0.04 7.75 7.70 3ic4A1 VAL 68 H 0.08 0.64 0.33 -0.55 8.24 8.74 3ic4A1 VAL 68 HA -0.10 0.10 0.64 -0.75 4.13 4.01 3ic4A1 VAL 68 HB -0.04 -0.02 0.04 -0.04 2.12 2.06 3ic4A1 VAL 68 HG13 -0.08 -0.00 -0.21 -0.04 0.97 0.64 3ic4A1 VAL 68 HG23 -0.09 -0.00 -0.26 -0.04 0.95 0.56 3ic4A1 LEU 69 H 0.01 0.20 0.09 -0.55 8.37 8.13 3ic4A1 LEU 69 HA 0.07 0.26 0.99 -0.75 4.35 4.92 3ic4A1 LEU 69 HB2 0.12 0.04 0.02 -0.04 1.64 1.77 3ic4A1 LEU 69 HB3 0.06 -0.02 0.14 -0.04 1.64 1.78 3ic4A1 LEU 69 HG 0.01 -0.05 -0.25 -0.04 1.64 1.31 3ic4A1 LEU 69 HD13 0.02 0.01 -0.18 -0.04 0.93 0.74 3ic4A1 LEU 69 HD23 0.01 -0.01 -0.05 -0.04 0.89 0.80 3ic4A1 GLY 70 H 0.04 0.70 0.12 -0.55 8.43 8.75 3ic4A1 GLY 70 HA2 0.01 -0.02 0.25 -0.51 4.01 3.74 3ic4A1 GLY 70 HA3 -0.02 0.13 0.51 -0.51 4.01 4.11 3ic4A1 TYR 71 H 0.11 0.10 0.09 -0.55 8.29 8.03 3ic4A1 TYR 71 HA -0.06 0.13 0.68 -0.75 4.56 4.56 3ic4A1 TYR 71 HB2 0.07 0.10 0.15 -0.04 3.06 3.34 3ic4A1 TYR 71 HB3 0.05 -0.03 0.23 -0.04 2.98 3.19 3ic4A1 TYR 71 HD2 0.01 0.01 -0.06 -0.04 7.15 7.07 3ic4A1 TYR 71 HE2 0.02 0.05 -0.13 -0.04 6.85 6.75 3ic4A1 ASN 72 H -0.32 0.38 0.05 -0.55 8.53 8.09 3ic4A1 ASN 72 HA -0.34 0.15 0.60 -0.75 4.76 4.42 3ic4A1 ASN 72 HB2 -0.14 0.16 -0.10 -0.04 2.88 2.76 3ic4A1 ASN 72 HB3 -0.18 0.03 0.07 -0.04 2.79 2.67 3ic4A1 ASN 72 HD21 -0.09 0.01 0.02 -0.04 7.03 6.92 3ic4A1 ASN 72 HD22 -0.10 0.11 0.04 -0.04 7.74 7.76 3ic4A1 GLU 73 H -0.43 0.22 0.06 -0.55 8.60 7.90 3ic4A1 GLU 73 HA -0.67 0.12 0.19 -0.75 4.29 3.17 3ic4A1 GLU 73 HB2 -0.19 -0.03 0.12 -0.04 2.09 1.96 3ic4A1 GLU 73 HB3 -0.12 0.08 -0.04 -0.04 1.99 1.88 3ic4A1 GLU 73 HG2 -0.26 0.04 -0.03 -0.04 2.34 2.04 3ic4A1 GLU 73 HG3 -0.41 -0.02 0.00 -0.04 2.34 1.88 3ic4A1 GLU 74 H -0.17 0.08 -0.06 -0.55 8.60 7.91 3ic4A1 GLU 74 HA -0.07 0.12 0.45 -0.75 4.29 4.03 3ic4A1 GLU 74 HB2 -0.09 -0.03 0.07 -0.04 2.09 1.99 3ic4A1 GLU 74 HB3 -0.06 0.08 0.02 -0.04 1.99 1.99 3ic4A1 GLU 74 HG2 -0.05 0.06 0.03 -0.04 2.34 2.33 3ic4A1 GLU 74 HG3 -0.05 0.06 0.03 -0.04 2.34 2.34 3ic4A1 LYS 75 H -0.16 0.05 -0.25 -0.55 8.42 7.51 3ic4A1 LYS 75 HA -0.09 0.07 0.38 -0.75 4.32 3.93 3ic4A1 LYS 75 HB2 -0.15 0.03 0.07 -0.04 1.87 1.78 3ic4A1 LYS 75 HB3 -0.11 0.08 0.00 -0.04 1.79 1.71 3ic4A1 LYS 75 HG2 -0.08 0.02 0.01 -0.04 1.46 1.37 3ic4A1 LYS 75 HG3 -0.10 -0.09 0.01 -0.04 1.46 1.24 3ic4A1 LYS 75 HD2 -0.10 0.06 0.04 -0.04 1.69 1.65 3ic4A1 LYS 75 HD3 -0.08 0.01 0.02 -0.04 1.68 1.59 3ic4A1 LYS 75 HE2 -0.09 -0.09 -0.00 -0.04 2.99 2.77 3ic4A1 LYS 75 HE3 -0.09 0.05 -0.02 -0.04 2.99 2.88 3ic4A1 LEU 76 H -0.30 0.46 -0.15 -0.55 8.37 7.83 3ic4A1 LEU 76 HA -0.14 0.07 0.42 -0.75 4.35 3.95 3ic4A1 LEU 76 HB2 -0.99 0.01 0.08 -0.04 1.64 0.70 3ic4A1 LEU 76 HB3 -0.60 0.01 -0.05 -0.04 1.64 0.96 3ic4A1 LEU 76 HG -0.31 0.06 0.04 -0.04 1.64 1.39 3ic4A1 LEU 76 HD13 -0.38 -0.03 -0.09 -0.04 0.93 0.39 3ic4A1 LEU 76 HD23 -0.08 0.02 -0.06 -0.04 0.89 0.72 3ic4A1 LYS 77 H -0.15 0.59 -0.09 -0.55 8.42 8.22 3ic4A1 LYS 77 HA 0.23 0.04 0.41 -0.75 4.32 4.25 3ic4A1 LYS 77 HB2 0.01 0.07 0.21 -0.04 1.87 2.12 3ic4A1 LYS 77 HB3 0.07 -0.03 0.04 -0.04 1.79 1.83 3ic4A1 LYS 77 HG2 0.28 0.00 0.02 -0.04 1.46 1.73 3ic4A1 LYS 77 HG3 0.21 0.07 0.08 -0.04 1.46 1.78 3ic4A1 LYS 77 HD2 0.03 -0.06 -0.07 -0.04 1.69 1.55 3ic4A1 LYS 77 HD3 0.07 0.00 -0.02 -0.04 1.68 1.69 3ic4A1 LYS 77 HE2 0.24 0.04 -0.04 -0.04 2.99 3.19 3ic4A1 LYS 77 HE3 0.14 -0.09 -0.09 -0.04 2.99 2.92 3ic4A1 GLU 78 H -0.04 0.55 -0.11 -0.55 8.60 8.46 3ic4A1 GLU 78 HA -0.01 -0.03 0.32 -0.75 4.29 3.82 3ic4A1 GLU 78 HB2 -0.03 -0.03 0.09 -0.04 2.09 2.08 3ic4A1 GLU 78 HB3 -0.05 0.10 0.15 -0.04 1.99 2.15 3ic4A1 GLU 78 HG2 -0.03 -0.04 -0.02 -0.04 2.34 2.21 3ic4A1 GLU 78 HG3 -0.03 0.06 -0.19 -0.04 2.34 2.13 3ic4A1 LEU 79 H -0.03 0.54 -0.18 -0.55 8.37 8.15 3ic4A1 LEU 79 HA -0.02 0.00 0.37 -0.75 4.35 3.95 3ic4A1 LEU 79 HB2 -0.04 0.01 0.02 -0.04 1.64 1.58 3ic4A1 LEU 79 HB3 -0.01 0.07 0.09 -0.04 1.64 1.75 3ic4A1 LEU 79 HG 0.01 0.03 -0.32 -0.04 1.64 1.33 3ic4A1 LEU 79 HD13 -0.01 0.00 -0.16 -0.04 0.93 0.72 3ic4A1 LEU 79 HD23 0.01 -0.03 -0.27 -0.04 0.89 0.56 3ic4A1 ILE 80 H 0.05 0.48 -0.16 -0.55 8.25 8.07 3ic4A1 ILE 80 HA 0.03 0.05 0.29 -0.75 4.18 3.80 3ic4A1 ILE 80 HB 0.11 0.03 0.09 -0.04 1.89 2.09 3ic4A1 ILE 80 HG12 0.14 0.15 0.00 -0.04 1.49 1.74 3ic4A1 ILE 80 HG13 0.15 -0.08 -0.07 -0.04 1.21 1.18 3ic4A1 ILE 80 HG23 0.02 -0.02 -0.08 -0.04 0.93 0.81 3ic4A1 ILE 80 HD13 0.04 -0.01 -0.14 -0.04 0.88 0.73 3ic4A1 ARG 81 H 0.03 0.47 -0.10 -0.55 8.46 8.31 3ic4A1 ARG 81 HA 0.01 0.11 0.39 -0.75 4.34 4.10 3ic4A1 ARG 81 HB2 0.02 -0.01 -0.01 -0.04 1.90 1.86 3ic4A1 ARG 81 HB3 0.01 -0.06 -0.01 -0.04 1.80 1.70 3ic4A1 ARG 81 HG2 0.02 -0.00 -0.05 -0.04 1.67 1.59 3ic4A1 ARG 81 HG3 0.05 0.06 0.08 -0.04 1.67 1.82 3ic4A1 ARG 81 HD2 0.04 -0.06 -0.06 -0.04 3.22 3.10 3ic4A1 ARG 81 HD3 0.02 -0.03 -0.03 -0.04 3.22 3.14 3ic4A1 GLY 82 H 0.01 0.46 -0.07 -0.55 8.43 8.28 3ic4A1 GLY 82 HA2 -0.00 0.01 0.18 -0.51 4.01 3.69 3ic4A1 GLY 82 HA3 -0.00 0.03 0.21 -0.51 4.01 3.74