============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. HIS 1 0.900 -34.522 91.502 33.498 -99.200 -91.000 HIS 5 0.900 -35.252 84.519 40.513 -99.200 -91.000 TRP 7 1.040 -31.775 80.060 47.156 -99.200 -91.000 TRP6 7 1.020 -31.577 81.336 45.171 -99.200 -91.000 TYR 10 0.840 -28.620 78.414 51.681 -99.200 -91.000 TYR 12 0.840 -27.778 84.896 46.978 -99.200 -91.000 PHE 18 1.000 -31.444 94.891 30.466 -99.200 -91.000 TRP 27 1.040 -26.009 102.239 40.118 -99.200 -91.000 TRP6 27 1.020 -24.985 100.736 41.630 -99.200 -91.000 PHE 30 1.000 -27.285 98.760 45.854 -99.200 -91.000 HIS 32 0.900 -37.747 100.894 48.473 -99.200 -91.000 HIS 43 0.900 -19.573 91.149 43.505 -99.200 -91.000 HIS 47 0.900 -22.464 92.423 33.174 -99.200 -91.000 TYR 52 0.840 -25.991 104.126 22.269 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3iwbA1 HIS 64 HA -0.07 -0.08 0.21 -0.75 4.63 3.94 3iwbA1 HIS 64 HB2 -0.02 -0.02 0.01 -0.04 3.26 3.20 3iwbA1 HIS 64 HB3 -0.07 -0.01 0.04 -0.04 3.20 3.11 3iwbA1 HIS 64 HD2 0.02 0.01 -0.02 -0.04 6.97 6.93 3iwbA1 HIS 64 HE1 0.15 -0.03 -0.11 -0.04 7.75 7.72 3iwbA1 LEU 65 H 0.11 0.17 0.12 -0.55 8.37 8.22 3iwbA1 LEU 65 HA 0.10 0.35 1.08 -0.75 4.35 5.13 3iwbA1 LEU 65 HB2 0.02 -0.04 0.15 -0.04 1.64 1.73 3iwbA1 LEU 65 HB3 0.03 0.01 0.05 -0.04 1.64 1.68 3iwbA1 LEU 65 HG -0.00 0.03 -0.30 -0.04 1.64 1.33 3iwbA1 LEU 65 HD13 0.00 -0.02 -0.04 -0.04 0.93 0.84 3iwbA1 LEU 65 HD23 0.00 0.01 0.14 -0.04 0.89 1.00 3iwbA1 THR 66 H 0.12 0.58 0.36 -0.55 8.28 8.79 3iwbA1 THR 66 HA -0.04 0.23 1.09 -0.75 4.39 4.92 3iwbA1 THR 66 HB -0.09 0.02 0.00 -0.04 4.32 4.21 3iwbA1 THR 66 HG23 0.02 0.00 -0.21 -0.04 1.22 0.99 3iwbA1 ILE 67 H -0.27 0.28 0.21 -0.55 8.25 7.93 3iwbA1 ILE 67 HA -0.07 0.34 0.86 -0.75 4.18 4.56 3iwbA1 ILE 67 HB -0.06 0.03 -0.18 -0.04 1.89 1.64 3iwbA1 ILE 67 HG12 -0.08 -0.06 -0.33 -0.04 1.49 0.98 3iwbA1 ILE 67 HG13 -0.04 0.01 -0.13 -0.04 1.21 1.01 3iwbA1 ILE 67 HG23 -0.11 -0.01 -0.03 -0.04 0.93 0.74 3iwbA1 ILE 67 HD13 -0.04 0.00 -0.13 -0.04 0.88 0.67 3iwbA1 HIS 68 H 0.03 0.45 0.18 -0.55 8.41 8.53 3iwbA1 HIS 68 HA -0.16 0.13 0.82 -0.75 4.63 4.67 3iwbA1 HIS 68 HB2 0.18 -0.04 0.18 -0.04 3.26 3.54 3iwbA1 HIS 68 HB3 -0.29 0.04 0.05 -0.04 3.20 2.96 3iwbA1 HIS 68 HD2 0.09 0.03 -0.16 -0.04 6.97 6.88 3iwbA1 HIS 68 HE1 -0.03 -0.00 -0.00 -0.04 7.75 7.67 3iwbA1 THR 69 H -0.19 0.17 0.13 -0.55 8.28 7.84 3iwbA1 THR 69 HA 0.09 0.26 1.19 -0.75 4.39 5.18 3iwbA1 THR 69 HB 0.02 0.04 0.02 -0.04 4.32 4.36 3iwbA1 THR 69 HG23 -0.05 0.00 -0.13 -0.04 1.22 1.00 3iwbA1 TRP 70 H 0.36 0.79 0.19 -0.55 7.97 8.77 3iwbA1 TRP 70 HA 0.11 0.16 0.77 -0.75 4.62 4.91 3iwbA1 TRP 70 HB2 0.42 0.07 0.11 -0.04 3.23 3.79 3iwbA1 TRP 70 HB3 0.49 -0.10 0.14 -0.04 3.23 3.71 3iwbA1 TRP 70 HD1 0.29 -0.04 0.01 -0.04 7.22 7.44 3iwbA1 TRP 70 HE1 0.13 -0.00 -0.03 -0.04 10.20 10.26 3iwbA1 TRP 70 HE3 0.19 0.03 -0.26 -0.04 7.59 7.52 3iwbA1 TRP 70 HZ2 0.06 -0.01 -0.05 -0.04 7.44 7.41 3iwbA1 TRP 70 HZ3 0.17 0.00 -0.04 -0.04 7.13 7.22 3iwbA1 TRP 70 HH2 0.06 -0.01 -0.05 -0.04 7.19 7.14 3iwbA1 PRO 71 HA 0.08 0.10 0.45 -0.51 4.44 4.55 3iwbA1 PRO 71 HB2 -0.00 0.01 0.07 -0.04 2.28 2.32 3iwbA1 PRO 71 HB3 0.01 0.09 0.07 -0.04 2.02 2.15 3iwbA1 PRO 71 HG2 -0.03 0.08 0.04 -0.04 2.03 2.08 3iwbA1 PRO 71 HG3 -0.00 0.06 0.02 -0.04 2.03 2.07 3iwbA1 PRO 71 HD2 -0.02 0.12 0.12 -0.04 3.68 3.86 3iwbA1 PRO 71 HD3 -0.03 0.16 -0.44 -0.04 3.65 3.30 3iwbA1 GLU 72 H -0.01 0.12 -0.20 -0.55 8.60 7.96 3iwbA1 GLU 72 HA -0.10 0.10 0.37 -0.75 4.29 3.91 3iwbA1 GLU 72 HB2 -0.33 0.04 0.09 -0.04 2.09 1.85 3iwbA1 GLU 72 HB3 -0.14 -0.01 0.09 -0.04 1.99 1.89 3iwbA1 GLU 72 HG2 -1.46 0.07 -0.21 -0.04 2.34 0.70 3iwbA1 GLU 72 HG3 -0.38 0.02 -0.03 -0.04 2.34 1.92 3iwbA1 TYR 73 H 0.14 0.46 -0.43 -0.55 8.29 7.91 3iwbA1 TYR 73 HA 0.08 0.23 0.94 -0.75 4.56 5.05 3iwbA1 TYR 73 HB2 0.21 -0.02 0.08 -0.04 3.06 3.29 3iwbA1 TYR 73 HB3 0.04 0.00 0.12 -0.04 2.98 3.11 3iwbA1 TYR 73 HD2 0.10 0.03 -0.01 -0.04 7.15 7.23 3iwbA1 TYR 73 HE2 0.07 0.00 -0.04 -0.04 6.85 6.84 3iwbA1 GLY 74 H 0.16 0.30 0.03 -0.55 8.43 8.37 3iwbA1 GLY 74 HA2 0.12 0.00 0.33 -0.51 4.01 3.95 3iwbA1 GLY 74 HA3 0.13 0.06 0.45 -0.51 4.01 4.14 3iwbA1 TYR 75 H 0.40 0.18 -0.29 -0.55 8.29 8.03 3iwbA1 TYR 75 HA 0.13 0.23 0.89 -0.75 4.56 5.06 3iwbA1 TYR 75 HB2 0.09 0.12 -0.08 -0.04 3.06 3.14 3iwbA1 TYR 75 HB3 0.24 -0.08 0.01 -0.04 2.98 3.11 3iwbA1 TYR 75 HD2 0.02 -0.00 -0.07 -0.04 7.15 7.05 3iwbA1 TYR 75 HE2 -0.22 -0.00 -0.07 -0.04 6.85 6.52 3iwbA1 ALA 76 H -0.43 0.30 0.16 -0.55 8.40 7.88 3iwbA1 ALA 76 HA -0.10 0.21 0.89 -0.75 4.34 4.58 3iwbA1 ALA 76 HB3 -0.06 0.01 -0.12 -0.04 1.41 1.20 3iwbA1 ALA 77 H 0.05 0.70 0.27 -0.55 8.40 8.87 3iwbA1 ALA 77 HA -0.02 0.12 0.82 -0.75 4.34 4.51 3iwbA1 ALA 77 HB3 0.33 -0.00 0.10 -0.04 1.41 1.80 3iwbA1 ILE 78 H 0.05 0.23 0.17 -0.55 8.25 8.16 3iwbA1 ILE 78 HA 0.04 0.36 1.08 -0.75 4.18 4.90 3iwbA1 ILE 78 HB 0.05 -0.01 0.07 -0.04 1.89 1.96 3iwbA1 ILE 78 HG12 -0.01 0.05 -0.08 -0.04 1.49 1.41 3iwbA1 ILE 78 HG13 -0.01 -0.09 -0.46 -0.04 1.21 0.60 3iwbA1 ILE 78 HG23 0.03 -0.00 -0.19 -0.04 0.93 0.73 3iwbA1 ILE 78 HD13 -0.01 0.00 -0.11 -0.04 0.88 0.72 3iwbA1 ASP 79 H 0.07 0.62 0.30 -0.55 8.40 8.84 3iwbA1 ASP 79 HA 0.05 0.14 0.88 -0.75 4.63 4.94 3iwbA1 ASP 79 HB2 0.19 -0.05 0.07 -0.04 2.71 2.88 3iwbA1 ASP 79 HB3 0.20 0.04 -0.05 -0.04 2.70 2.85 3iwbA1 LEU 80 H -0.03 0.21 0.07 -0.55 8.37 8.07 3iwbA1 LEU 80 HA -0.00 0.21 0.99 -0.75 4.35 4.80 3iwbA1 LEU 80 HB2 -0.16 -0.03 0.19 -0.04 1.64 1.60 3iwbA1 LEU 80 HB3 -0.06 -0.02 0.09 -0.04 1.64 1.61 3iwbA1 LEU 80 HG -0.02 -0.08 -0.34 -0.04 1.64 1.16 3iwbA1 LEU 80 HD13 -0.02 -0.00 -0.11 -0.04 0.93 0.76 3iwbA1 LEU 80 HD23 0.01 0.07 -0.13 -0.04 0.89 0.80 3iwbA1 PHE 81 H -0.03 0.93 0.22 -0.55 8.34 8.91 3iwbA1 PHE 81 HA -0.16 0.01 0.84 -0.75 4.62 4.56 3iwbA1 PHE 81 HB2 -0.33 -0.13 -0.01 -0.04 3.15 2.63 3iwbA1 PHE 81 HB3 -0.85 0.21 0.19 -0.04 3.06 2.56 3iwbA1 PHE 81 HD2 -0.20 0.00 -0.02 -0.04 7.28 7.03 3iwbA1 PHE 81 HE2 -0.02 0.02 -0.01 -0.04 7.38 7.33 3iwbA1 PHE 81 HZ -0.02 -0.06 -0.05 -0.04 7.32 7.15 3iwbA1 THR 82 H 0.23 0.13 0.18 -0.55 8.28 8.27 3iwbA1 THR 82 HA -0.07 0.27 0.85 -0.75 4.39 4.69 3iwbA1 THR 82 HB 0.02 0.03 -0.04 -0.04 4.32 4.28 3iwbA1 THR 82 HG23 -0.01 -0.02 -0.26 -0.04 1.22 0.88 3iwbA1 CYS 83 H -0.03 0.22 0.14 -0.55 8.50 8.29 3iwbA1 CYS 83 HA 0.06 0.09 0.76 -0.75 4.58 4.73 3iwbA1 CYS 83 HB2 -0.07 -0.00 0.07 -0.04 2.97 2.92 3iwbA1 CYS 83 HB3 0.00 -0.03 0.01 -0.04 2.97 2.91 3iwbA1 GLY 84 H 0.05 0.14 0.09 -0.55 8.43 8.16 3iwbA1 GLY 84 HA2 0.05 0.01 0.43 -0.51 4.01 3.98 3iwbA1 GLY 84 HA3 0.03 0.20 0.89 -0.51 4.01 4.62 3iwbA1 GLU 85 H 0.05 0.17 0.17 -0.55 8.60 8.43 3iwbA1 GLU 85 HA 0.05 0.15 0.45 -0.75 4.29 4.19 3iwbA1 GLU 85 HB2 0.05 -0.02 0.16 -0.04 2.09 2.23 3iwbA1 GLU 85 HB3 0.04 0.05 0.01 -0.04 1.99 2.05 3iwbA1 GLU 85 HG2 0.06 -0.03 0.06 -0.04 2.34 2.39 3iwbA1 GLU 85 HG3 0.05 0.02 0.05 -0.04 2.34 2.43 3iwbA1 ASP 86 H 0.03 0.04 -0.31 -0.55 8.40 7.61 3iwbA1 ASP 86 HA 0.03 0.21 0.75 -0.75 4.63 4.87 3iwbA1 ASP 86 HB2 0.02 -0.02 0.03 -0.04 2.71 2.70 3iwbA1 ASP 86 HB3 0.02 0.03 0.09 -0.04 2.70 2.79 3iwbA1 VAL 87 H 0.03 0.37 -0.41 -0.55 8.24 7.68 3iwbA1 VAL 87 HA 0.03 0.12 0.81 -0.75 4.13 4.34 3iwbA1 VAL 87 HB 0.02 0.06 -0.02 -0.04 2.12 2.14 3iwbA1 VAL 87 HG13 0.01 -0.02 -0.15 -0.04 0.97 0.76 3iwbA1 VAL 87 HG23 0.01 -0.01 -0.10 -0.04 0.95 0.81 3iwbA1 ASP 88 H 0.05 0.20 0.04 -0.55 8.40 8.14 3iwbA1 ASP 88 HA 0.09 0.30 0.89 -0.75 4.63 5.16 3iwbA1 ASP 88 HB2 0.09 0.13 -0.05 -0.04 2.71 2.83 3iwbA1 ASP 88 HB3 0.10 -0.05 0.17 -0.04 2.70 2.88 3iwbA1 PRO 89 HA -0.03 0.07 0.39 -0.51 4.44 4.37 3iwbA1 PRO 89 HB2 -0.28 0.07 0.05 -0.04 2.28 2.08 3iwbA1 PRO 89 HB3 -0.07 0.07 0.01 -0.04 2.02 1.99 3iwbA1 PRO 89 HG2 -0.28 -0.03 0.06 -0.04 2.03 1.74 3iwbA1 PRO 89 HG3 -0.09 0.12 0.10 -0.04 2.03 2.11 3iwbA1 PRO 89 HD2 0.10 0.10 0.26 -0.04 3.68 4.11 3iwbA1 PRO 89 HD3 0.03 0.26 0.12 -0.04 3.65 4.02 3iwbA1 TRP 90 H 0.19 0.15 -0.32 -0.55 7.97 7.44 3iwbA1 TRP 90 HA 0.11 0.10 0.46 -0.75 4.62 4.54 3iwbA1 TRP 90 HB2 0.03 0.01 0.02 -0.04 3.23 3.25 3iwbA1 TRP 90 HB3 0.06 0.04 -0.01 -0.04 3.23 3.29 3iwbA1 TRP 90 HD1 -0.02 0.01 0.01 -0.04 7.22 7.18 3iwbA1 TRP 90 HE1 -0.07 0.03 -0.02 -0.04 10.20 10.09 3iwbA1 TRP 90 HE3 -0.16 -0.04 0.01 -0.04 7.59 7.36 3iwbA1 TRP 90 HZ2 -0.17 0.01 -0.08 -0.04 7.44 7.15 3iwbA1 TRP 90 HZ3 -1.23 0.02 -0.06 -0.04 7.13 5.81 3iwbA1 TRP 90 HH2 -0.37 0.02 -0.08 -0.04 7.19 6.72 3iwbA1 LYS 91 H 0.19 0.36 -0.25 -0.55 8.42 8.16 3iwbA1 LYS 91 HA 0.18 0.09 0.50 -0.75 4.32 4.33 3iwbA1 LYS 91 HB2 0.09 0.12 0.11 -0.04 1.87 2.14 3iwbA1 LYS 91 HB3 0.08 0.02 0.02 -0.04 1.79 1.87 3iwbA1 LYS 91 HG2 0.13 -0.06 0.05 -0.04 1.46 1.53 3iwbA1 LYS 91 HG3 0.08 0.04 0.04 -0.04 1.46 1.58 3iwbA1 LYS 91 HD2 0.09 0.03 0.02 -0.04 1.69 1.78 3iwbA1 LYS 91 HD3 0.15 -0.03 -0.07 -0.04 1.68 1.68 3iwbA1 LYS 91 HE2 0.07 0.02 -0.03 -0.04 2.99 3.01 3iwbA1 LYS 91 HE3 0.09 -0.03 -0.03 -0.04 2.99 2.98 3iwbA1 ALA 92 H 0.09 0.21 -0.23 -0.55 8.40 7.92 3iwbA1 ALA 92 HA 0.07 0.05 0.40 -0.75 4.34 4.12 3iwbA1 ALA 92 HB3 0.02 0.06 0.07 -0.04 1.41 1.53 3iwbA1 PHE 93 H 0.17 0.36 -0.20 -0.55 8.34 8.13 3iwbA1 PHE 93 HA -0.02 0.03 0.35 -0.75 4.62 4.22 3iwbA1 PHE 93 HB2 -0.25 0.00 0.06 -0.04 3.15 2.92 3iwbA1 PHE 93 HB3 0.05 0.07 0.16 -0.04 3.06 3.30 3iwbA1 PHE 93 HD2 0.17 0.04 -0.08 -0.04 7.28 7.37 3iwbA1 PHE 93 HE2 0.15 0.00 -0.09 -0.04 7.38 7.40 3iwbA1 PHE 93 HZ 0.14 0.02 -0.10 -0.04 7.32 7.34 3iwbA1 GLU 94 H 0.27 0.46 -0.21 -0.55 8.60 8.58 3iwbA1 GLU 94 HA -0.19 0.03 0.40 -0.75 4.29 3.77 3iwbA1 GLU 94 HB2 0.25 0.07 0.15 -0.04 2.09 2.52 3iwbA1 GLU 94 HB3 0.13 0.06 0.12 -0.04 1.99 2.26 3iwbA1 GLU 94 HG2 0.10 -0.02 -0.00 -0.04 2.34 2.38 3iwbA1 GLU 94 HG3 0.05 -0.00 -0.10 -0.04 2.34 2.24 3iwbA1 HIS 95 H 0.12 0.54 -0.14 -0.55 8.41 8.38 3iwbA1 HIS 95 HA -0.03 0.03 0.44 -0.75 4.63 4.32 3iwbA1 HIS 95 HB2 0.00 0.00 0.11 -0.04 3.26 3.33 3iwbA1 HIS 95 HB3 -0.01 0.08 0.11 -0.04 3.20 3.34 3iwbA1 HIS 95 HD2 -0.02 0.01 -0.14 -0.04 6.97 6.78 3iwbA1 HIS 95 HE1 -0.01 0.01 0.01 -0.04 7.75 7.71 3iwbA1 LEU 96 H -0.06 0.49 -0.22 -0.55 8.37 8.04 3iwbA1 LEU 96 HA -0.18 0.03 0.51 -0.75 4.35 3.96 3iwbA1 LEU 96 HB2 -0.09 0.07 0.10 -0.04 1.64 1.67 3iwbA1 LEU 96 HB3 -0.07 -0.04 -0.04 -0.04 1.64 1.44 3iwbA1 LEU 96 HG 0.05 0.12 0.03 -0.04 1.64 1.79 3iwbA1 LEU 96 HD13 0.01 -0.02 -0.12 -0.04 0.93 0.76 3iwbA1 LEU 96 HD23 0.01 -0.01 -0.07 -0.04 0.89 0.78 3iwbA1 LYS 97 H -0.39 0.69 -0.03 -0.55 8.42 8.14 3iwbA1 LYS 97 HA -0.20 -0.03 0.35 -0.75 4.32 3.69 3iwbA1 LYS 97 HB2 -0.80 -0.02 0.07 -0.04 1.87 1.07 3iwbA1 LYS 97 HB3 -0.45 0.08 0.11 -0.04 1.79 1.49 3iwbA1 LYS 97 HG2 -0.11 -0.01 -0.01 -0.04 1.46 1.30 3iwbA1 LYS 97 HG3 -0.12 -0.05 -0.08 -0.04 1.46 1.17 3iwbA1 LYS 97 HD2 -0.06 -0.05 -0.09 -0.04 1.69 1.44 3iwbA1 LYS 97 HD3 -0.13 0.05 -0.33 -0.04 1.68 1.23 3iwbA1 LYS 97 HE2 -0.02 -0.05 -0.10 -0.04 2.99 2.78 3iwbA1 LYS 97 HE3 -0.05 -0.01 -0.17 -0.04 2.99 2.72 3iwbA1 LYS 98 H -0.20 0.36 -0.39 -0.55 8.42 7.63 3iwbA1 LYS 98 HA -0.09 0.06 0.47 -0.75 4.32 4.01 3iwbA1 LYS 98 HB2 -0.08 -0.03 0.08 -0.04 1.87 1.80 3iwbA1 LYS 98 HB3 -0.17 0.14 0.19 -0.04 1.79 1.91 3iwbA1 LYS 98 HG2 -0.14 0.05 -0.28 -0.04 1.46 1.04 3iwbA1 LYS 98 HG3 -0.06 -0.03 -0.09 -0.04 1.46 1.23 3iwbA1 LYS 98 HD2 -0.02 -0.03 -0.01 -0.04 1.69 1.59 3iwbA1 LYS 98 HD3 -0.03 -0.00 0.02 -0.04 1.68 1.63 3iwbA1 LYS 98 HE2 0.03 -0.04 -0.01 -0.04 2.99 2.93 3iwbA1 LYS 98 HE3 -0.02 0.01 -0.03 -0.04 2.99 2.91 3iwbA1 ALA 99 H -0.31 0.58 0.08 -0.55 8.40 8.20 3iwbA1 ALA 99 HA -0.14 -0.01 0.38 -0.75 4.34 3.82 3iwbA1 ALA 99 HB3 -0.30 -0.02 0.11 -0.04 1.41 1.16 3iwbA1 LEU 100 H -0.12 0.60 -0.30 -0.55 8.37 8.00 3iwbA1 LEU 100 HA -0.05 0.11 0.70 -0.75 4.35 4.35 3iwbA1 LEU 100 HB2 -0.07 0.19 0.02 -0.04 1.64 1.74 3iwbA1 LEU 100 HB3 -0.03 -0.05 -0.02 -0.04 1.64 1.50 3iwbA1 LEU 100 HG -0.03 -0.01 -0.04 -0.04 1.64 1.51 3iwbA1 LEU 100 HD13 -0.06 -0.00 -0.18 -0.04 0.93 0.65 3iwbA1 LEU 100 HD23 -0.04 -0.03 -0.11 -0.04 0.89 0.68 3iwbA1 LYS 101 H -0.07 0.33 -0.39 -0.55 8.42 7.74 3iwbA1 LYS 101 HA -0.04 0.07 0.37 -0.75 4.32 3.97 3iwbA1 LYS 101 HB2 -0.01 0.12 -0.10 -0.04 1.87 1.83 3iwbA1 LYS 101 HB3 -0.01 -0.10 0.17 -0.04 1.79 1.81 3iwbA1 LYS 101 HG2 -0.03 0.02 0.03 -0.04 1.46 1.44 3iwbA1 LYS 101 HG3 -0.03 0.09 -0.27 -0.04 1.46 1.21 3iwbA1 LYS 101 HD2 -0.01 -0.02 -0.06 -0.04 1.69 1.56 3iwbA1 LYS 101 HD3 -0.01 -0.06 -0.01 -0.04 1.68 1.56 3iwbA1 LYS 101 HE2 -0.01 -0.07 -0.01 -0.04 2.99 2.85 3iwbA1 LYS 101 HE3 -0.02 -0.03 -0.01 -0.04 2.99 2.89 3iwbA1 ALA 102 H -0.04 0.20 -0.10 -0.55 8.40 7.92 3iwbA1 ALA 102 HA 0.03 0.08 0.49 -0.75 4.34 4.18 3iwbA1 ALA 102 HB3 0.02 -0.01 0.03 -0.04 1.41 1.42 3iwbA1 LYS 103 H 0.04 0.14 0.24 -0.55 8.42 8.29 3iwbA1 LYS 103 HA 0.03 0.19 0.78 -0.75 4.32 4.57 3iwbA1 LYS 103 HB2 0.04 -0.02 0.09 -0.04 1.87 1.94 3iwbA1 LYS 103 HB3 0.03 -0.04 0.14 -0.04 1.79 1.88 3iwbA1 LYS 103 HG2 0.02 0.08 -0.07 -0.04 1.46 1.45 3iwbA1 LYS 103 HG3 0.03 0.07 0.08 -0.04 1.46 1.60 3iwbA1 LYS 103 HD2 0.02 -0.04 0.03 -0.04 1.69 1.66 3iwbA1 LYS 103 HD3 0.02 0.01 0.02 -0.04 1.68 1.69 3iwbA1 LYS 103 HE2 0.03 -0.02 0.02 -0.04 2.99 2.98 3iwbA1 LYS 103 HE3 0.02 -0.04 0.02 -0.04 2.99 2.95 3iwbA1 ARG 104 H 0.07 0.15 0.00 -0.55 8.46 8.13 3iwbA1 ARG 104 HA 0.08 0.11 0.67 -0.75 4.34 4.44 3iwbA1 ARG 104 HB2 0.06 0.06 -0.26 -0.04 1.90 1.71 3iwbA1 ARG 104 HB3 0.07 -0.02 0.03 -0.04 1.80 1.84 3iwbA1 ARG 104 HG2 0.08 -0.01 -0.15 -0.04 1.67 1.55 3iwbA1 ARG 104 HG3 0.07 0.02 0.08 -0.04 1.67 1.80 3iwbA1 ARG 104 HD2 0.04 -0.02 -0.02 -0.04 3.22 3.19 3iwbA1 ARG 104 HD3 0.04 0.02 -0.02 -0.04 3.22 3.21 3iwbA1 VAL 105 H 0.12 0.26 0.14 -0.55 8.24 8.21 3iwbA1 VAL 105 HA 0.17 0.21 0.85 -0.75 4.13 4.60 3iwbA1 VAL 105 HB 0.28 -0.00 -0.02 -0.04 2.12 2.34 3iwbA1 VAL 105 HG13 0.15 0.00 -0.27 -0.04 0.97 0.82 3iwbA1 VAL 105 HG23 0.31 -0.01 -0.14 -0.04 0.95 1.08 3iwbA1 HIS 106 H 0.21 0.31 0.15 -0.55 8.41 8.54 3iwbA1 HIS 106 HA 0.06 0.14 0.81 -0.75 4.63 4.89 3iwbA1 HIS 106 HB2 0.05 0.04 -0.08 -0.04 3.26 3.23 3iwbA1 HIS 106 HB3 0.06 -0.00 0.11 -0.04 3.20 3.33 3iwbA1 HIS 106 HD2 0.02 0.02 0.01 -0.04 6.97 6.97 3iwbA1 HIS 106 HE1 0.00 -0.03 -0.14 -0.04 7.75 7.54 3iwbA1 VAL 107 H -0.29 0.22 0.11 -0.55 8.24 7.73 3iwbA1 VAL 107 HA -0.04 0.24 1.10 -0.75 4.13 4.68 3iwbA1 VAL 107 HB -0.02 -0.02 -0.00 -0.04 2.12 2.04 3iwbA1 VAL 107 HG13 -0.33 0.00 -0.17 -0.04 0.97 0.44 3iwbA1 VAL 107 HG23 -0.13 0.00 -0.24 -0.04 0.95 0.54 3iwbA1 VAL 108 H -0.07 0.25 0.17 -0.55 8.24 8.04 3iwbA1 VAL 108 HA -0.14 0.16 0.86 -0.75 4.13 4.26 3iwbA1 VAL 108 HB -0.07 0.00 0.10 -0.04 2.12 2.11 3iwbA1 VAL 108 HG13 -0.42 -0.00 -0.15 -0.04 0.97 0.35 3iwbA1 VAL 108 HG23 0.09 0.01 -0.11 -0.04 0.95 0.90 3iwbA1 GLU 109 H -0.15 0.21 0.11 -0.55 8.60 8.22 3iwbA1 GLU 109 HA -0.16 0.20 1.03 -0.75 4.29 4.60 3iwbA1 GLU 109 HB2 0.12 0.01 -0.04 -0.04 2.09 2.14 3iwbA1 GLU 109 HB3 0.03 -0.01 0.13 -0.04 1.99 2.09 3iwbA1 GLU 109 HG2 0.01 -0.03 -0.29 -0.04 2.34 1.99 3iwbA1 GLU 109 HG3 -0.02 0.06 -0.01 -0.04 2.34 2.34 3iwbA1 HIS 110 H -0.09 0.22 0.13 -0.55 8.41 8.11 3iwbA1 HIS 110 HA -0.06 0.18 0.95 -0.75 4.63 4.94 3iwbA1 HIS 110 HB2 -0.17 0.01 0.04 -0.04 3.26 3.11 3iwbA1 HIS 110 HB3 -0.13 0.03 -0.13 -0.04 3.20 2.93 3iwbA1 HIS 110 HD2 -0.07 0.04 -0.07 -0.04 6.97 6.82 3iwbA1 HIS 110 HE1 -0.02 0.01 -0.06 -0.04 7.75 7.64 3iwbA1 GLU 111 H 0.04 0.19 0.11 -0.55 8.60 8.39 3iwbA1 GLU 111 HA -0.04 0.16 0.72 -0.75 4.29 4.38 3iwbA1 GLU 111 HB2 -0.03 -0.05 0.17 -0.04 2.09 2.15 3iwbA1 GLU 111 HB3 -0.06 0.02 0.01 -0.04 1.99 1.92 3iwbA1 GLU 111 HG2 -0.02 0.05 -0.06 -0.04 2.34 2.27 3iwbA1 GLU 111 HG3 -0.00 0.01 0.02 -0.04 2.34 2.32 3iwbA1 ARG 112 H -0.09 0.27 0.07 -0.55 8.46 8.15 3iwbA1 ARG 112 HA -0.10 0.09 0.78 -0.75 4.34 4.35 3iwbA1 ARG 112 HB2 -0.09 0.06 0.10 -0.04 1.90 1.93 3iwbA1 ARG 112 HB3 -0.11 0.01 0.01 -0.04 1.80 1.66 3iwbA1 ARG 112 HG2 -0.51 0.06 -0.07 -0.04 1.67 1.11 3iwbA1 ARG 112 HG3 -1.38 0.05 -0.02 -0.04 1.67 0.28 3iwbA1 ARG 112 HD2 -0.20 -0.02 -0.33 -0.04 3.22 2.62 3iwbA1 ARG 112 HD3 -0.34 -0.00 -0.12 -0.04 3.22 2.71 3iwbA1 GLY 113 H -0.03 0.13 0.13 -0.55 8.43 8.11 3iwbA1 GLY 113 HA2 0.01 0.03 0.31 -0.51 4.01 3.85 3iwbA1 GLY 113 HA3 0.02 0.11 0.41 -0.51 4.01 4.04 3iwbA1 ARG 114 H -0.04 0.09 -0.02 -0.55 8.46 7.93 3iwbA1 ARG 114 HA -0.19 0.11 0.41 -0.75 4.34 3.92 3iwbA1 ARG 114 HB2 -0.02 -0.09 0.09 -0.04 1.90 1.84 3iwbA1 ARG 114 HB3 -0.04 -0.00 0.06 -0.04 1.80 1.77 3iwbA1 ARG 114 HG2 -0.06 0.03 -0.08 -0.04 1.67 1.52 3iwbA1 ARG 114 HG3 -0.04 0.03 0.05 -0.04 1.67 1.67 3iwbA1 ARG 114 HD2 -0.01 0.06 0.06 -0.04 3.22 3.28 3iwbA1 ARG 114 HD3 -0.01 -0.02 0.03 -0.04 3.22 3.18 3iwbA1 TYR 115 H -0.28 0.17 0.18 -0.55 8.29 7.81 3iwbA1 TYR 115 HA 0.02 0.16 0.31 -0.75 4.56 4.29 3iwbA1 TYR 115 HB2 0.01 -0.06 0.12 -0.04 3.06 3.09 3iwbA1 TYR 115 HB3 0.01 0.07 0.03 -0.04 2.98 3.04 3iwbA1 TYR 115 HD2 0.02 0.02 0.04 -0.04 7.15 7.18 3iwbA1 TYR 115 HE2 0.02 0.01 0.04 -0.04 6.85 6.87 3iwbA1 ASP 116 H 0.09 0.03 -0.19 -0.55 8.40 7.78 3iwbA1 ASP 116 HA 0.07 0.15 0.43 -0.75 4.63 4.52 3iwbA1 ASP 116 HB2 0.03 0.06 -0.01 -0.04 2.71 2.75 3iwbA1 ASP 116 HB3 0.05 0.01 0.05 -0.04 2.70 2.77 3iwbA1 GLU 117 H 0.04 0.06 -0.42 -0.55 8.60 7.74 3iwbA1 GLU 117 HA 0.02 0.08 0.50 -0.75 4.29 4.13 3iwbA1 GLU 117 HB2 0.01 0.08 0.14 -0.04 2.09 2.27 3iwbA1 GLU 117 HB3 0.01 0.01 -0.02 -0.04 1.99 1.95 3iwbA1 GLU 117 HG2 0.00 -0.09 0.01 -0.04 2.34 2.23 3iwbA1 GLU 117 HG3 -0.00 -0.02 0.05 -0.04 2.34 2.33 3iwbA1 ILE 118 H 0.06 0.51 -0.18 -0.55 8.25 8.09 3iwbA1 ILE 118 HA 0.04 0.13 0.42 -0.75 4.18 4.01 3iwbA1 ILE 118 HB 0.06 -0.01 0.02 -0.04 1.89 1.91 3iwbA1 ILE 118 HG12 0.12 0.20 -0.15 -0.04 1.49 1.62 3iwbA1 ILE 118 HG13 0.13 0.08 0.04 -0.04 1.21 1.41 3iwbA1 ILE 118 HG23 0.05 -0.02 -0.10 -0.04 0.93 0.82 3iwbA1 ILE 118 HD13 0.18 -0.03 -0.08 -0.04 0.88 0.91