============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. TYR 18 0.840 -32.177 36.377 47.405 -99.200 -91.000 HIS 19 0.900 -34.811 30.959 41.506 -99.200 -91.000 PHE 30 1.000 -21.175 31.276 44.936 -99.200 -91.000 PHE 35 1.000 -15.690 39.941 31.342 -99.200 -91.000 HIS 43 0.900 -13.601 17.466 34.128 -99.200 -91.000 HIS 55 0.900 -5.152 41.133 19.156 -99.200 -91.000 HIS 56 0.900 -3.244 35.158 18.321 -99.200 -91.000 HIS 60 0.900 3.476 42.387 24.298 -99.200 -91.000 TYR 65 0.840 -0.146 35.725 33.797 -99.200 -91.000 HIS 73 0.900 6.734 43.307 40.863 -99.200 -91.000 TYR 79 0.840 -5.557 41.577 29.400 -99.200 -91.000 HIS 89 0.900 -16.392 40.848 25.431 -99.200 -91.000 TRP 90 1.040 -10.630 47.541 24.001 -99.200 -91.000 TRP6 90 1.020 -8.287 47.812 24.109 -99.200 -91.000 HIS 94 0.900 -7.847 46.399 38.997 -99.200 -91.000 PHE 98 1.000 6.591 36.314 46.036 -99.200 -91.000 PHE 104 1.000 3.925 32.900 42.401 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3icyB1 SER -2 HA 0.01 0.02 0.13 -0.75 4.49 3.91 3icyB1 SER -2 HB2 0.02 0.07 0.01 -0.04 3.95 4.01 3icyB1 SER -2 HB3 0.02 -0.15 0.11 -0.04 3.93 3.86 3icyB1 ASN -1 H 0.01 0.07 0.07 -0.55 8.53 8.13 3icyB1 ASN -1 HA 0.00 0.08 0.48 -0.75 4.76 4.57 3icyB1 ASN -1 HB2 0.00 0.09 0.13 -0.04 2.88 3.06 3icyB1 ASN -1 HB3 0.01 -0.01 0.12 -0.04 2.79 2.87 3icyB1 ASN -1 HD21 0.01 0.03 0.09 -0.04 7.03 7.12 3icyB1 ASN -1 HD22 0.00 0.12 0.16 -0.04 7.74 7.98 3icyB1 ALA 0 H 0.00 0.13 0.18 -0.55 8.40 8.17 3icyB1 ALA 0 HA 0.01 0.21 0.40 -0.75 4.34 4.21 3icyB1 ALA 0 HB3 0.01 0.02 0.10 -0.04 1.41 1.50 3icyB1 GLU 1 H 0.01 0.06 -0.08 -0.55 8.60 8.04 3icyB1 GLU 1 HA 0.01 0.12 0.48 -0.75 4.29 4.15 3icyB1 GLU 1 HB2 0.01 -0.01 0.10 -0.04 2.09 2.15 3icyB1 GLU 1 HB3 0.01 -0.03 0.02 -0.04 1.99 1.95 3icyB1 GLU 1 HG2 0.01 0.04 -0.12 -0.04 2.34 2.23 3icyB1 GLU 1 HG3 0.01 0.03 0.05 -0.04 2.34 2.39 3icyB1 GLU 2 H 0.00 0.05 -0.32 -0.55 8.60 7.79 3icyB1 GLU 2 HA -0.00 0.06 0.34 -0.75 4.29 3.93 3icyB1 GLU 2 HB2 0.01 0.14 0.04 -0.04 2.09 2.23 3icyB1 GLU 2 HB3 0.01 0.08 -0.07 -0.04 1.99 1.97 3icyB1 GLU 2 HG2 0.01 0.03 -0.00 -0.04 2.34 2.33 3icyB1 GLU 2 HG3 0.01 -0.12 0.01 -0.04 2.34 2.19 3icyB1 LEU 3 H 0.00 0.43 -0.26 -0.55 8.37 8.00 3icyB1 LEU 3 HA -0.02 0.07 0.34 -0.75 4.35 3.99 3icyB1 LEU 3 HB2 0.01 0.02 0.04 -0.04 1.64 1.66 3icyB1 LEU 3 HB3 0.01 -0.04 -0.15 -0.04 1.64 1.42 3icyB1 LEU 3 HG 0.01 0.12 -0.18 -0.04 1.64 1.55 3icyB1 LEU 3 HD13 0.02 0.00 -0.18 -0.04 0.93 0.73 3icyB1 LEU 3 HD23 0.04 -0.00 -0.22 -0.04 0.89 0.66 3icyB1 GLN 4 H -0.00 0.47 -0.25 -0.55 8.47 8.14 3icyB1 GLN 4 HA -0.01 0.01 0.36 -0.75 4.36 3.96 3icyB1 GLN 4 HB2 0.01 0.08 0.11 -0.04 2.15 2.30 3icyB1 GLN 4 HB3 0.01 0.01 -0.27 -0.04 2.02 1.72 3icyB1 GLN 4 HG2 0.02 -0.05 -0.05 -0.04 2.40 2.29 3icyB1 GLN 4 HG3 0.02 0.04 0.01 -0.04 2.39 2.42 3icyB1 GLN 4 HE21 0.04 -0.10 -0.02 -0.04 6.97 6.85 3icyB1 GLN 4 HE22 0.04 0.00 -0.05 -0.04 7.69 7.64 3icyB1 ALA 5 H -0.02 0.53 -0.23 -0.55 8.40 8.14 3icyB1 ALA 5 HA -0.02 0.08 0.46 -0.75 4.34 4.10 3icyB1 ALA 5 HB3 -0.01 0.03 0.09 -0.04 1.41 1.48 3icyB1 LEU 6 H -0.08 0.38 -0.54 -0.55 8.37 7.57 3icyB1 LEU 6 HA -0.12 -0.00 0.41 -0.75 4.35 3.88 3icyB1 LEU 6 HB2 -0.32 0.29 0.13 -0.04 1.64 1.70 3icyB1 LEU 6 HB3 -0.74 -0.10 0.01 -0.04 1.64 0.77 3icyB1 LEU 6 HG -0.08 0.17 0.11 -0.04 1.64 1.79 3icyB1 LEU 6 HD13 -0.06 -0.02 0.01 -0.04 0.93 0.82 3icyB1 LEU 6 HD23 -0.03 -0.03 -0.02 -0.04 0.89 0.76 3icyB1 VAL 7 H -0.10 0.41 -0.27 -0.55 8.24 7.72 3icyB1 VAL 7 HA -0.03 0.18 0.86 -0.75 4.13 4.38 3icyB1 VAL 7 HB 0.02 -0.05 0.13 -0.04 2.12 2.18 3icyB1 VAL 7 HG13 -0.01 0.00 -0.16 -0.04 0.97 0.76 3icyB1 VAL 7 HG23 -0.00 0.01 -0.03 -0.04 0.95 0.89 3icyB1 ASP 8 H -0.04 0.44 -0.52 -0.55 8.40 7.73 3icyB1 ASP 8 HA -0.01 0.05 0.30 -0.75 4.63 4.22 3icyB1 ASP 8 HB2 -0.00 -0.02 -0.27 -0.04 2.71 2.38 3icyB1 ASP 8 HB3 -0.00 0.17 0.05 -0.04 2.70 2.88 3icyB1 ASN 9 H -0.01 0.50 -0.22 -0.55 8.53 8.25 3icyB1 ASN 9 HA 0.01 0.11 0.78 -0.75 4.76 4.91 3icyB1 ASN 9 HB2 0.00 0.08 0.01 -0.04 2.88 2.93 3icyB1 ASN 9 HB3 0.02 0.01 -0.10 -0.04 2.79 2.68 3icyB1 ASN 9 HD21 0.03 -0.04 -0.00 -0.04 7.03 6.98 3icyB1 ASN 9 HD22 0.03 -0.03 -0.01 -0.04 7.74 7.69 3icyB1 ILE 10 H 0.01 0.14 0.09 -0.55 8.25 7.94 3icyB1 ILE 10 HA 0.01 0.23 0.90 -0.75 4.18 4.56 3icyB1 ILE 10 HB 0.01 0.05 0.05 -0.04 1.89 1.97 3icyB1 ILE 10 HG12 0.01 -0.03 0.04 -0.04 1.49 1.46 3icyB1 ILE 10 HG13 0.02 0.01 -0.19 -0.04 1.21 1.00 3icyB1 ILE 10 HG23 0.01 0.00 -0.15 -0.04 0.93 0.75 3icyB1 ILE 10 HD13 0.01 -0.00 -0.03 -0.04 0.88 0.81 3icyB1 PRO 11 HA 0.03 0.04 0.49 -0.51 4.44 4.49 3icyB1 PRO 11 HB2 0.02 0.01 0.04 -0.04 2.28 2.31 3icyB1 PRO 11 HB3 0.03 -0.00 0.05 -0.04 2.02 2.05 3icyB1 PRO 11 HG2 0.01 0.02 0.08 -0.04 2.03 2.10 3icyB1 PRO 11 HG3 0.02 -0.02 0.07 -0.04 2.03 2.05 3icyB1 PRO 11 HD2 0.01 0.10 0.19 -0.04 3.68 3.94 3icyB1 PRO 11 HD3 0.01 0.20 0.18 -0.04 3.65 4.00 3icyB1 ALA 12 H 0.04 0.23 0.22 -0.55 8.40 8.34 3icyB1 ALA 12 HA 0.03 0.09 0.73 -0.75 4.34 4.44 3icyB1 ALA 12 HB3 0.02 0.03 -0.14 -0.04 1.41 1.28 3icyB1 ALA 13 H 0.04 0.22 0.11 -0.55 8.40 8.23 3icyB1 ALA 13 HA -0.00 0.18 1.03 -0.75 4.34 4.79 3icyB1 ALA 13 HB3 0.02 0.01 -0.01 -0.04 1.41 1.39 3icyB1 ILE 14 H -0.05 0.21 0.14 -0.55 8.25 8.00 3icyB1 ILE 14 HA -0.04 0.13 0.83 -0.75 4.18 4.34 3icyB1 ILE 14 HB -0.08 0.11 0.19 -0.04 1.89 2.07 3icyB1 ILE 14 HG12 -0.04 0.02 0.01 -0.04 1.49 1.43 3icyB1 ILE 14 HG13 -0.02 -0.02 -0.03 -0.04 1.21 1.10 3icyB1 ILE 14 HG23 -0.09 -0.01 -0.05 -0.04 0.93 0.74 3icyB1 ILE 14 HD13 -0.03 0.01 0.02 -0.04 0.88 0.84 3icyB1 TYR 15 H -0.30 0.27 0.24 -0.55 8.29 7.96 3icyB1 TYR 15 HA -0.05 0.18 1.04 -0.75 4.56 4.97 3icyB1 TYR 15 HB2 -0.03 0.08 -0.08 -0.04 3.06 2.99 3icyB1 TYR 15 HB3 -0.05 -0.00 -0.37 -0.04 2.98 2.52 3icyB1 TYR 15 HD2 -0.04 0.04 -0.32 -0.04 7.15 6.79 3icyB1 TYR 15 HE2 -0.03 0.00 -0.04 -0.04 6.85 6.74 3icyB1 HIS 16 H 0.20 0.65 0.32 -0.55 8.41 9.04 3icyB1 HIS 16 HA -0.02 0.15 0.85 -0.75 4.63 4.85 3icyB1 HIS 16 HB2 -0.02 0.03 -0.04 -0.04 3.26 3.19 3icyB1 HIS 16 HB3 0.01 -0.02 0.12 -0.04 3.20 3.27 3icyB1 HIS 16 HD2 0.01 -0.04 -0.09 -0.04 6.97 6.82 3icyB1 HIS 16 HE1 -0.01 0.02 -0.06 -0.04 7.75 7.66 3icyB1 LEU 17 H -0.17 0.23 0.04 -0.55 8.37 7.93 3icyB1 LEU 17 HA -0.07 0.21 0.79 -0.75 4.35 4.53 3icyB1 LEU 17 HB2 0.09 -0.02 -0.02 -0.04 1.64 1.66 3icyB1 LEU 17 HB3 -0.01 0.00 0.17 -0.04 1.64 1.76 3icyB1 LEU 17 HG -0.05 0.07 -0.12 -0.04 1.64 1.50 3icyB1 LEU 17 HD13 -0.04 -0.00 -0.39 -0.04 0.93 0.46 3icyB1 LEU 17 HD23 -0.00 -0.00 -0.03 -0.04 0.89 0.81 3icyB1 ASP 18 H -0.13 0.57 0.08 -0.55 8.40 8.38 3icyB1 ASP 18 HA -0.27 0.11 0.21 -0.75 4.63 3.93 3icyB1 ASP 18 HB2 0.10 -0.09 0.19 -0.04 2.71 2.88 3icyB1 ASP 18 HB3 0.17 0.11 0.11 -0.04 2.70 3.04 3icyB1 VAL 19 H 0.04 0.16 0.15 -0.55 8.24 8.04 3icyB1 VAL 19 HA -0.01 0.21 0.51 -0.75 4.13 4.08 3icyB1 VAL 19 HB 0.01 0.04 0.16 -0.04 2.12 2.30 3icyB1 VAL 19 HG13 0.03 0.01 0.05 -0.04 0.97 1.02 3icyB1 VAL 19 HG23 0.04 -0.00 0.03 -0.04 0.95 0.97 3icyB1 SER 20 H 0.00 -0.05 -0.36 -0.55 8.46 7.51 3icyB1 SER 20 HA -0.00 0.29 0.83 -0.75 4.49 4.85 3icyB1 SER 20 HB2 0.00 0.04 0.12 -0.04 3.95 4.08 3icyB1 SER 20 HB3 0.01 0.06 0.04 -0.04 3.93 4.00 3icyB1 GLY 21 H -0.02 0.33 -0.29 -0.55 8.43 7.90 3icyB1 GLY 21 HA2 -0.03 0.08 0.16 -0.51 4.01 3.72 3icyB1 GLY 21 HA3 -0.02 0.12 0.28 -0.51 4.01 3.88 3icyB1 GLN 22 H -0.01 -0.07 -0.27 -0.55 8.47 7.58 3icyB1 GLN 22 HA -0.01 0.21 0.87 -0.75 4.36 4.67 3icyB1 GLN 22 HB2 0.00 0.04 -0.05 -0.04 2.15 2.10 3icyB1 GLN 22 HB3 0.02 -0.10 0.06 -0.04 2.02 1.96 3icyB1 GLN 22 HG2 0.01 0.02 -0.19 -0.04 2.40 2.21 3icyB1 GLN 22 HG3 0.00 0.05 0.02 -0.04 2.39 2.42 3icyB1 GLN 22 HE21 0.02 0.01 -0.03 -0.04 6.97 6.92 3icyB1 GLN 22 HE22 0.02 -0.03 -0.07 -0.04 7.69 7.58 3icyB1 ALA 23 H -0.03 0.22 0.13 -0.55 8.40 8.17 3icyB1 ALA 23 HA 0.02 0.39 1.19 -0.75 4.34 5.18 3icyB1 ALA 23 HB3 -0.08 -0.01 0.01 -0.04 1.41 1.29 3icyB1 THR 24 H 0.08 0.53 0.35 -0.55 8.28 8.69 3icyB1 THR 24 HA 0.02 0.20 0.95 -0.75 4.39 4.80 3icyB1 THR 24 HB 0.03 0.05 0.09 -0.04 4.32 4.45 3icyB1 THR 24 HG23 0.04 0.00 -0.15 -0.04 1.22 1.07 3icyB1 ILE 25 H -0.02 0.15 0.16 -0.55 8.25 7.99 3icyB1 ILE 25 HA -0.06 0.29 0.86 -0.75 4.18 4.52 3icyB1 ILE 25 HB -0.16 -0.04 0.15 -0.04 1.89 1.79 3icyB1 ILE 25 HG12 -0.04 0.06 -0.11 -0.04 1.49 1.37 3icyB1 ILE 25 HG13 -0.03 -0.06 -0.06 -0.04 1.21 1.02 3icyB1 ILE 25 HG23 -0.61 0.01 -0.11 -0.04 0.93 0.18 3icyB1 ILE 25 HD13 -0.01 0.00 -0.03 -0.04 0.88 0.81 3icyB1 ARG 26 H -0.17 0.56 0.13 -0.55 8.46 8.44 3icyB1 ARG 26 HA -0.11 0.14 0.86 -0.75 4.34 4.47 3icyB1 ARG 26 HB2 -0.08 -0.03 -0.03 -0.04 1.90 1.72 3icyB1 ARG 26 HB3 -0.06 0.03 -0.12 -0.04 1.80 1.61 3icyB1 ARG 26 HG2 -0.03 0.00 -0.15 -0.04 1.67 1.45 3icyB1 ARG 26 HG3 0.00 -0.04 -0.23 -0.04 1.67 1.36 3icyB1 ARG 26 HD2 -0.05 -0.00 -0.14 -0.04 3.22 2.99 3icyB1 ARG 26 HD3 -0.05 0.03 -0.11 -0.04 3.22 3.05 3icyB1 PHE 27 H -0.01 0.22 0.12 -0.55 8.34 8.12 3icyB1 PHE 27 HA 0.00 0.15 0.88 -0.75 4.62 4.90 3icyB1 PHE 27 HB2 0.00 -0.01 0.15 -0.04 3.15 3.25 3icyB1 PHE 27 HB3 -0.00 0.03 -0.02 -0.04 3.06 3.03 3icyB1 PHE 27 HD2 0.01 0.03 0.01 -0.04 7.28 7.29 3icyB1 PHE 27 HE2 0.01 0.00 -0.01 -0.04 7.38 7.34 3icyB1 PHE 27 HZ 0.01 -0.02 -0.03 -0.04 7.32 7.25 3icyB1 ARG 28 H 0.10 0.33 0.16 -0.55 8.46 8.50 3icyB1 ARG 28 HA 0.05 0.15 0.67 -0.75 4.34 4.45 3icyB1 ARG 28 HB2 0.01 -0.01 -0.07 -0.04 1.90 1.79 3icyB1 ARG 28 HB3 0.01 0.04 0.04 -0.04 1.80 1.85 3icyB1 ARG 28 HG2 0.03 -0.13 -0.99 -0.04 1.67 0.53 3icyB1 ARG 28 HG3 -0.00 -0.04 -0.20 -0.04 1.67 1.39 3icyB1 ARG 28 HD2 0.00 -0.02 -0.02 -0.04 3.22 3.14 3icyB1 ARG 28 HD3 0.02 0.12 0.05 -0.04 3.22 3.37 3icyB1 PRO 29 HA -0.04 0.12 0.48 -0.51 4.44 4.49 3icyB1 PRO 29 HB2 -0.09 0.00 -0.21 -0.04 2.28 1.94 3icyB1 PRO 29 HB3 -0.09 0.05 0.00 -0.04 2.02 1.94 3icyB1 PRO 29 HG2 -0.03 0.07 -0.04 -0.04 2.03 1.99 3icyB1 PRO 29 HG3 -0.03 0.05 -0.02 -0.04 2.03 1.99 3icyB1 PRO 29 HD2 -0.01 0.09 0.12 -0.04 3.68 3.84 3icyB1 PRO 29 HD3 0.01 0.15 0.14 -0.04 3.65 3.91 3icyB1 PRO 30 HA -0.01 0.15 0.64 -0.51 4.44 4.71 3icyB1 PRO 30 HB2 -0.26 -0.16 -0.00 -0.04 2.28 1.83 3icyB1 PRO 30 HB3 0.11 0.09 0.13 -0.04 2.02 2.32 3icyB1 PRO 30 HG2 -0.20 0.09 0.07 -0.04 2.03 1.95 3icyB1 PRO 30 HG3 0.01 0.13 0.11 -0.04 2.03 2.24 3icyB1 PRO 30 HD2 -0.30 0.04 0.15 -0.04 3.68 3.54 3icyB1 PRO 30 HD3 -0.09 0.18 0.21 -0.04 3.65 3.91 3icyB1 ALA 31 H 0.02 0.21 0.15 -0.55 8.40 8.24 3icyB1 ALA 31 HA -0.02 0.09 0.30 -0.75 4.34 3.96 3icyB1 ALA 31 HB3 0.05 0.03 0.09 -0.04 1.41 1.53 3icyB1 PHE 32 H 0.08 0.06 -0.55 -0.55 8.34 7.38 3icyB1 PHE 32 HA -0.18 0.12 0.31 -0.75 4.62 4.11 3icyB1 PHE 32 HB2 -0.85 0.04 0.04 -0.04 3.15 2.34 3icyB1 PHE 32 HB3 -0.22 -0.03 0.00 -0.04 3.06 2.77 3icyB1 PHE 32 HD2 -0.16 -0.03 -0.12 -0.04 7.28 6.93 3icyB1 PHE 32 HE2 -0.02 0.05 -0.13 -0.04 7.38 7.24 3icyB1 PHE 32 HZ -0.01 0.06 -0.38 -0.04 7.32 6.96 3icyB1 LEU 33 H -0.41 0.75 -0.31 -0.55 8.37 7.85 3icyB1 LEU 33 HA -0.20 0.17 0.81 -0.75 4.35 4.38 3icyB1 LEU 33 HB2 -0.50 0.08 0.01 -0.04 1.64 1.19 3icyB1 LEU 33 HB3 -0.21 -0.03 -0.02 -0.04 1.64 1.34 3icyB1 LEU 33 HG -0.17 -0.00 -0.05 -0.04 1.64 1.38 3icyB1 LEU 33 HD13 -0.70 0.01 -0.25 -0.04 0.93 -0.05 3icyB1 LEU 33 HD23 -0.32 0.00 -0.06 -0.04 0.89 0.48 3icyB1 LYS 34 H -0.11 0.31 -0.25 -0.55 8.42 7.82 3icyB1 LYS 34 HA -0.05 0.04 0.27 -0.75 4.32 3.83 3icyB1 LYS 34 HB2 -0.03 0.00 0.14 -0.04 1.87 1.95 3icyB1 LYS 34 HB3 -0.00 -0.01 0.08 -0.04 1.79 1.82 3icyB1 LYS 34 HG2 -0.01 0.02 -0.09 -0.04 1.46 1.34 3icyB1 LYS 34 HG3 -0.01 -0.01 -0.00 -0.04 1.46 1.39 3icyB1 LYS 34 HD2 0.01 -0.01 -0.05 -0.04 1.69 1.60 3icyB1 LYS 34 HD3 0.00 -0.02 -0.02 -0.04 1.68 1.60 3icyB1 LYS 34 HE2 0.00 -0.01 0.09 -0.04 2.99 3.03 3icyB1 LYS 34 HE3 0.02 0.02 0.03 -0.04 2.99 3.02 3icyB1 THR 35 H -0.01 0.09 -0.34 -0.55 8.28 7.48 3icyB1 THR 35 HA -0.00 0.22 0.69 -0.75 4.39 4.55 3icyB1 THR 35 HB 0.02 0.01 0.11 -0.04 4.32 4.42 3icyB1 THR 35 HG23 0.02 0.00 -0.08 -0.04 1.22 1.12 3icyB1 LEU 36 H -0.02 0.28 -0.31 -0.55 8.37 7.77 3icyB1 LEU 36 HA 0.01 0.13 0.77 -0.75 4.35 4.50 3icyB1 LEU 36 HB2 -0.03 -0.04 0.11 -0.04 1.64 1.64 3icyB1 LEU 36 HB3 -0.01 -0.02 -0.08 -0.04 1.64 1.50 3icyB1 LEU 36 HG 0.04 0.03 -0.07 -0.04 1.64 1.60 3icyB1 LEU 36 HD13 0.03 0.02 -0.03 -0.04 0.93 0.91 3icyB1 LEU 36 HD23 0.08 -0.02 -0.11 -0.04 0.89 0.79 3icyB1 VAL 37 H -0.03 0.34 -0.01 -0.55 8.24 7.99 3icyB1 VAL 37 HA -0.01 0.08 0.46 -0.75 4.13 3.90 3icyB1 VAL 37 HB -0.02 -0.01 -0.08 -0.04 2.12 1.98 3icyB1 VAL 37 HG13 -0.05 -0.00 -0.04 -0.04 0.97 0.84 3icyB1 VAL 37 HG23 -0.03 0.02 -0.08 -0.04 0.95 0.82 3icyB1 SER 38 H -0.00 0.45 0.16 -0.55 8.46 8.52 3icyB1 SER 38 HA 0.01 0.19 0.93 -0.75 4.49 4.87 3icyB1 SER 38 HB2 0.01 -0.11 0.12 -0.04 3.95 3.93 3icyB1 SER 38 HB3 0.01 0.02 -0.04 -0.04 3.93 3.88 3icyB1 GLU 39 H 0.02 0.21 0.09 -0.55 8.60 8.38 3icyB1 GLU 39 HA 0.02 0.36 1.08 -0.75 4.29 5.00 3icyB1 GLU 39 HB2 0.02 -0.06 -0.06 -0.04 2.09 1.94 3icyB1 GLU 39 HB3 0.01 0.02 -0.01 -0.04 1.99 1.96 3icyB1 GLU 39 HG2 0.02 -0.01 0.19 -0.04 2.34 2.49 3icyB1 GLU 39 HG3 0.01 -0.02 0.03 -0.04 2.34 2.32 3icyB1 HIS 40 H 0.06 0.73 0.30 -0.55 8.41 8.96 3icyB1 HIS 40 HA -0.01 0.06 0.52 -0.75 4.63 4.45 3icyB1 HIS 40 HB2 -0.01 0.09 -0.05 -0.04 3.26 3.25 3icyB1 HIS 40 HB3 -0.01 0.02 0.02 -0.04 3.20 3.19 3icyB1 HIS 40 HD2 -0.01 0.01 -0.09 -0.04 6.97 6.84 3icyB1 HIS 40 HE1 -0.00 -0.01 0.02 -0.04 7.75 7.72 3icyB1 ALA 41 H -0.31 0.17 0.10 -0.55 8.40 7.80 3icyB1 ALA 41 HA -0.21 0.03 0.36 -0.75 4.34 3.76 3icyB1 ALA 41 HB3 -0.46 0.03 0.03 -0.04 1.41 0.97 3icyB1 GLY 42 H -0.08 0.04 -0.20 -0.55 8.43 7.64 3icyB1 GLY 42 HA2 -0.04 -0.02 0.27 -0.51 4.01 3.71 3icyB1 GLY 42 HA3 -0.06 0.11 0.45 -0.51 4.01 4.01 3icyB1 THR 43 H -0.05 0.65 -0.19 -0.55 8.28 8.14 3icyB1 THR 43 HA -0.03 0.15 0.97 -0.75 4.39 4.73 3icyB1 THR 43 HB -0.00 0.07 0.07 -0.04 4.32 4.42 3icyB1 THR 43 HG23 -0.01 -0.02 -0.16 -0.04 1.22 0.99 3icyB1 THR 44 H -0.02 0.21 0.10 -0.55 8.28 8.02 3icyB1 THR 44 HA 0.00 0.27 0.99 -0.75 4.39 4.90 3icyB1 THR 44 HB -0.02 -0.01 0.13 -0.04 4.32 4.38 3icyB1 THR 44 HG23 -0.02 0.00 -0.18 -0.04 1.22 0.99 3icyB1 ARG 45 H 0.01 0.59 0.19 -0.55 8.46 8.69 3icyB1 ARG 45 HA -0.00 0.13 0.62 -0.75 4.34 4.34 3icyB1 ARG 45 HB2 0.01 0.04 0.10 -0.04 1.90 2.00 3icyB1 ARG 45 HB3 0.01 -0.05 0.01 -0.04 1.80 1.72 3icyB1 ARG 45 HG2 0.00 0.01 -0.03 -0.04 1.67 1.61 3icyB1 ARG 45 HG3 0.01 0.00 -0.11 -0.04 1.67 1.54 3icyB1 ARG 45 HD2 0.02 0.02 -0.03 -0.04 3.22 3.20 3icyB1 ARG 45 HD3 0.01 -0.02 -0.03 -0.04 3.22 3.13 3icyB1 LEU 46 H 0.00 0.24 0.05 -0.55 8.37 8.12 3icyB1 LEU 46 HA 0.01 0.13 0.65 -0.75 4.35 4.38 3icyB1 LEU 46 HB2 -0.00 0.09 -0.27 -0.04 1.64 1.42 3icyB1 LEU 46 HB3 0.02 -0.00 0.08 -0.04 1.64 1.69 3icyB1 LEU 46 HG 0.04 -0.04 -0.31 -0.04 1.64 1.29 3icyB1 LEU 46 HD13 -0.00 0.01 -0.12 -0.04 0.93 0.77 3icyB1 LEU 46 HD23 0.02 0.00 -0.10 -0.04 0.89 0.78 3icyB1 ASN 47 H 0.02 0.28 0.02 -0.55 8.53 8.30 3icyB1 ASN 47 HA 0.03 0.11 0.86 -0.75 4.76 5.02 3icyB1 ASN 47 HB2 0.02 0.11 0.21 -0.04 2.88 3.17 3icyB1 ASN 47 HB3 0.02 -0.11 0.12 -0.04 2.79 2.79 3icyB1 ASN 47 HD21 0.01 0.02 -0.02 -0.04 7.03 7.01 3icyB1 ASN 47 HD22 0.02 -0.02 0.01 -0.04 7.74 7.71 3icyB1 THR 48 H 0.07 0.31 0.08 -0.55 8.28 8.19 3icyB1 THR 48 HA 0.08 0.10 0.22 -0.75 4.39 4.03 3icyB1 THR 48 HB 0.15 0.05 -0.02 -0.04 4.32 4.46 3icyB1 THR 48 HG23 0.13 0.03 -0.06 -0.04 1.22 1.28 3icyB1 LEU 49 H 0.07 -0.05 -0.27 -0.55 8.37 7.58 3icyB1 LEU 49 HA -0.02 0.17 0.51 -0.75 4.35 4.26 3icyB1 LEU 49 HB2 0.07 -0.10 0.03 -0.04 1.64 1.60 3icyB1 LEU 49 HB3 0.03 0.04 -0.09 -0.04 1.64 1.58 3icyB1 LEU 49 HG 0.03 0.02 -0.02 -0.04 1.64 1.63 3icyB1 LEU 49 HD13 0.01 0.01 -0.11 -0.04 0.93 0.79 3icyB1 LEU 49 HD23 0.16 -0.01 -0.03 -0.04 0.89 0.96 3icyB1 SER 50 H 0.02 -0.03 -0.35 -0.55 8.46 7.56 3icyB1 SER 50 HA 0.01 0.09 0.46 -0.75 4.49 4.29 3icyB1 SER 50 HB2 0.01 0.12 0.15 -0.04 3.95 4.19 3icyB1 SER 50 HB3 0.01 0.00 0.11 -0.04 3.93 4.00 3icyB1 ILE 52 HA -0.04 -0.05 0.44 -0.75 4.18 3.78 3icyB1 ILE 52 HB -0.28 0.06 0.10 -0.04 1.89 1.73 3icyB1 ILE 52 HG12 -0.16 0.01 -0.25 -0.04 1.49 1.05 3icyB1 ILE 52 HG13 -0.30 0.05 0.08 -0.04 1.21 1.00 3icyB1 ILE 52 HG23 -0.11 -0.01 -0.06 -0.04 0.93 0.70 3icyB1 ILE 52 HD13 -0.69 -0.01 -0.17 -0.04 0.88 -0.03 3icyB1 HIS 53 H 0.01 0.43 0.16 -0.55 8.41 8.46 3icyB1 HIS 53 HA -0.23 0.06 0.44 -0.75 4.63 4.15 3icyB1 HIS 53 HB2 -0.17 0.03 -0.04 -0.04 3.26 3.05 3icyB1 HIS 53 HB3 -0.13 -0.06 0.12 -0.04 3.20 3.08 3icyB1 HIS 53 HD2 -0.13 0.05 -0.03 -0.04 6.97 6.82 3icyB1 HIS 53 HE1 0.01 0.05 0.01 -0.04 7.75 7.78 3icyB1 HIS 54 H -0.76 0.13 0.20 -0.55 8.41 7.43 3icyB1 HIS 54 HA -0.06 0.20 0.27 -0.75 4.63 4.29 3icyB1 HIS 54 HB2 -0.21 -0.06 0.12 -0.04 3.26 3.07 3icyB1 HIS 54 HB3 -0.07 0.01 0.05 -0.04 3.20 3.15 3icyB1 HIS 54 HD2 -0.17 -0.04 0.05 -0.04 6.97 6.77 3icyB1 HIS 54 HE1 -0.06 0.04 0.03 -0.04 7.75 7.72 3icyB1 ASP 55 H 0.68 0.02 -0.34 -0.55 8.40 8.22 3icyB1 ASP 55 HA 0.09 0.15 0.52 -0.75 4.63 4.64 3icyB1 ASP 55 HB2 0.12 -0.02 0.03 -0.04 2.71 2.80 3icyB1 ASP 55 HB3 0.07 0.03 0.07 -0.04 2.70 2.83 3icyB1 ASP 56 H 0.16 0.34 -0.16 -0.55 8.40 8.19 3icyB1 ASP 56 HA 0.17 0.13 0.74 -0.75 4.63 4.92 3icyB1 ASP 56 HB2 -0.06 0.15 0.09 -0.04 2.71 2.85 3icyB1 ASP 56 HB3 -0.07 0.04 0.13 -0.04 2.70 2.75 3icyB1 ARG 57 H 0.09 0.24 -0.33 -0.55 8.46 7.90 3icyB1 ARG 57 HA -0.13 0.07 0.13 -0.75 4.34 3.66 3icyB1 ARG 57 HB2 0.01 0.18 -0.02 -0.04 1.90 2.03 3icyB1 ARG 57 HB3 0.06 0.02 0.05 -0.04 1.80 1.89 3icyB1 ARG 57 HG2 0.01 -0.08 -0.15 -0.04 1.67 1.40 3icyB1 ARG 57 HG3 -0.05 -0.10 0.03 -0.04 1.67 1.51 3icyB1 ARG 57 HD2 0.01 -0.15 -0.02 -0.04 3.22 3.02 3icyB1 ARG 57 HD3 -0.01 0.38 0.08 -0.04 3.22 3.63 3icyB1 HIS 58 H 0.34 0.12 -0.41 -0.55 8.41 7.92 3icyB1 HIS 58 HA -0.05 -0.00 0.18 -0.75 4.63 4.01 3icyB1 HIS 58 HB2 -0.03 -0.04 0.07 -0.04 3.26 3.23 3icyB1 HIS 58 HB3 -0.02 0.01 0.04 -0.04 3.20 3.18 3icyB1 HIS 58 HD2 -0.01 -0.06 0.01 -0.04 6.97 6.87 3icyB1 HIS 58 HE1 0.00 0.01 0.16 -0.04 7.75 7.88 3icyB1 LEU 60 HA -0.40 -0.08 0.30 -0.75 4.35 3.42 3icyB1 LEU 60 HB2 -0.36 0.16 0.10 -0.04 1.64 1.50 3icyB1 LEU 60 HB3 -0.55 -0.05 -0.10 -0.04 1.64 0.90 3icyB1 LEU 60 HG -0.62 0.02 -0.03 -0.04 1.64 0.97 3icyB1 LEU 60 HD13 -0.22 0.01 -0.15 -0.04 0.93 0.53 3icyB1 LEU 60 HD23 -0.35 -0.02 -0.06 -0.04 0.89 0.41 3icyB1 SER 61 H -0.23 0.61 -0.20 -0.55 8.46 8.09 3icyB1 SER 61 HA -0.08 -0.06 0.34 -0.75 4.49 3.93 3icyB1 SER 61 HB2 -0.06 0.13 0.08 -0.04 3.95 4.06 3icyB1 SER 61 HB3 -0.02 -0.07 -0.06 -0.04 3.93 3.74 3icyB1 ASN 62 H -0.14 0.58 0.02 -0.55 8.53 8.44 3icyB1 ASN 62 HA -0.03 0.01 0.40 -0.75 4.76 4.39 3icyB1 ASN 62 HB2 -0.04 0.05 0.10 -0.04 2.88 2.95 3icyB1 ASN 62 HB3 -0.09 0.02 0.05 -0.04 2.79 2.72 3icyB1 ASN 62 HD21 -0.01 -0.02 -0.01 -0.04 7.03 6.95 3icyB1 ASN 62 HD22 -0.01 -0.00 0.02 -0.04 7.74 7.71 3icyB1 ALA 63 H -0.15 0.19 -0.03 -0.55 8.40 7.86 3icyB1 ALA 63 HA -0.06 -0.01 0.43 -0.75 4.34 3.95 3icyB1 ALA 63 HB3 -0.11 0.04 0.08 -0.04 1.41 1.38 3icyB1 TYR 64 H -0.13 0.69 -0.19 -0.55 8.29 8.11 3icyB1 TYR 64 HA -0.01 0.00 0.23 -0.75 4.56 4.04 3icyB1 TYR 64 HB2 -0.02 0.17 0.06 -0.04 3.06 3.23 3icyB1 TYR 64 HB3 -0.02 -0.06 -0.06 -0.04 2.98 2.81 3icyB1 TYR 64 HD2 0.01 -0.02 -0.12 -0.04 7.15 6.98 3icyB1 TYR 64 HE2 0.02 -0.03 -0.12 -0.04 6.85 6.68 3icyB1 SER 65 H 0.06 0.48 -0.14 -0.55 8.46 8.32 3icyB1 SER 65 HA -0.01 -0.00 0.42 -0.75 4.49 4.14 3icyB1 SER 65 HB2 0.00 -0.00 -0.03 -0.04 3.95 3.88 3icyB1 SER 65 HB3 0.01 -0.07 0.10 -0.04 3.93 3.93 3icyB1 LYS 66 H 0.00 0.61 -0.13 -0.55 8.42 8.35 3icyB1 LYS 66 HA 0.03 -0.00 0.49 -0.75 4.32 4.08 3icyB1 LYS 66 HB2 -0.06 0.20 0.20 -0.04 1.87 2.17 3icyB1 LYS 66 HB3 -0.17 -0.03 -0.04 -0.04 1.79 1.52 3icyB1 LYS 66 HG2 -0.08 -0.04 -0.02 -0.04 1.46 1.27 3icyB1 LYS 66 HG3 -0.02 -0.04 0.02 -0.04 1.46 1.39 3icyB1 LYS 66 HD2 -0.00 -0.07 -0.11 -0.04 1.69 1.47 3icyB1 LYS 66 HD3 -0.03 0.11 0.00 -0.04 1.68 1.73 3icyB1 LYS 66 HE2 0.00 -0.01 -0.03 -0.04 2.99 2.91 3icyB1 LYS 66 HE3 -0.00 -0.03 -0.03 -0.04 2.99 2.89 3icyB1 LEU 67 H 0.05 0.56 -0.12 -0.55 8.37 8.31 3icyB1 LEU 67 HA 0.30 0.19 0.59 -0.75 4.35 4.68 3icyB1 LEU 67 HB2 0.12 0.08 0.04 -0.04 1.64 1.84 3icyB1 LEU 67 HB3 0.15 -0.05 -0.02 -0.04 1.64 1.68 3icyB1 LEU 67 HG 0.25 -0.04 0.08 -0.04 1.64 1.88 3icyB1 LEU 67 HD13 0.03 -0.00 -0.16 -0.04 0.93 0.75 3icyB1 LEU 67 HD23 0.17 -0.01 -0.15 -0.04 0.89 0.86 3icyB1 ARG 68 H -0.10 0.33 -0.29 -0.55 8.46 7.85 3icyB1 ARG 68 HA -1.30 -0.03 0.53 -0.75 4.34 2.78 3icyB1 ARG 68 HB2 -0.18 0.13 0.26 -0.04 1.90 2.07 3icyB1 ARG 68 HB3 -0.21 -0.02 -0.01 -0.04 1.80 1.52 3icyB1 ARG 68 HG2 -0.99 -0.05 0.05 -0.04 1.67 0.63 3icyB1 ARG 68 HG3 -0.23 -0.02 -0.02 -0.04 1.67 1.36 3icyB1 ARG 68 HD2 -0.10 -0.03 -0.00 -0.04 3.22 3.05 3icyB1 ARG 68 HD3 -0.22 0.01 0.00 -0.04 3.22 2.96 3icyB1 GLU 69 H 0.02 0.29 -0.29 -0.55 8.60 8.08 3icyB1 GLU 69 HA 0.09 0.07 0.54 -0.75 4.29 4.23 3icyB1 GLU 69 HB2 0.04 -0.09 0.12 -0.04 2.09 2.12 3icyB1 GLU 69 HB3 0.02 -0.02 0.08 -0.04 1.99 2.03 3icyB1 GLU 69 HG2 0.07 0.16 0.21 -0.04 2.34 2.74 3icyB1 GLU 69 HG3 0.08 -0.01 -0.13 -0.04 2.34 2.24 3icyB1 ALA 70 H 0.22 0.32 -0.33 -0.55 8.40 8.06 3icyB1 ALA 70 HA -0.44 0.03 0.39 -0.75 4.34 3.57 3icyB1 ALA 70 HB3 -0.16 0.02 -0.07 -0.04 1.41 1.17 3icyB1 LYS 71 H -0.47 0.08 0.08 -0.55 8.42 7.56 3icyB1 LYS 71 HA 0.26 0.11 0.51 -0.75 4.32 4.45 3icyB1 LYS 71 HB2 -0.19 -0.02 0.06 -0.04 1.87 1.68 3icyB1 LYS 71 HB3 -0.16 -0.05 0.15 -0.04 1.79 1.69 3icyB1 LYS 71 HG2 0.02 -0.05 -0.16 -0.04 1.46 1.23 3icyB1 LYS 71 HG3 0.14 0.24 0.03 -0.04 1.46 1.83 3icyB1 LYS 71 HD2 0.09 -0.02 0.01 -0.04 1.69 1.73 3icyB1 LYS 71 HD3 -0.03 -0.04 0.00 -0.04 1.68 1.58 3icyB1 LYS 71 HE2 0.03 -0.05 -0.00 -0.04 2.99 2.92 3icyB1 LYS 71 HE3 0.02 -0.03 -0.03 -0.04 2.99 2.91 3icyB1 HIS 72 H 0.21 0.22 0.35 -0.55 8.41 8.66 3icyB1 HIS 72 HA 0.05 0.10 0.85 -0.75 4.63 4.88 3icyB1 HIS 72 HB2 0.10 0.03 0.01 -0.04 3.26 3.36 3icyB1 HIS 72 HB3 0.07 0.02 -0.15 -0.04 3.20 3.10 3icyB1 HIS 72 HD2 0.03 -0.03 0.04 -0.04 6.97 6.96 3icyB1 HIS 72 HE1 0.01 -0.01 -0.10 -0.04 7.75 7.60 3icyB1 SER 73 H 0.15 0.16 0.20 -0.55 8.46 8.42 3icyB1 SER 73 HA 0.13 0.24 0.95 -0.75 4.49 5.05 3icyB1 SER 73 HB2 0.09 -0.05 0.12 -0.04 3.95 4.07 3icyB1 SER 73 HB3 0.09 0.02 0.04 -0.04 3.93 4.04 3icyB1 LEU 74 H 0.11 0.34 0.22 -0.55 8.37 8.49 3icyB1 LEU 74 HA 0.05 0.07 0.70 -0.75 4.35 4.42 3icyB1 LEU 74 HB2 0.04 0.09 -0.35 -0.04 1.64 1.38 3icyB1 LEU 74 HB3 0.06 0.01 -0.09 -0.04 1.64 1.59 3icyB1 LEU 74 HG 0.01 0.01 -0.23 -0.04 1.64 1.39 3icyB1 LEU 74 HD13 -0.01 -0.01 0.04 -0.04 0.93 0.91 3icyB1 LEU 74 HD23 -0.02 -0.00 -0.09 -0.04 0.89 0.74 3icyB1 THR 75 H 0.01 0.20 0.15 -0.55 8.28 8.09 3icyB1 THR 75 HA -0.13 0.35 1.06 -0.75 4.39 4.92 3icyB1 THR 75 HB -0.04 -0.05 0.13 -0.04 4.32 4.32 3icyB1 THR 75 HG23 -0.31 -0.01 -0.21 -0.04 1.22 0.64 3icyB1 LEU 76 H -0.08 0.72 0.31 -0.55 8.37 8.77 3icyB1 LEU 76 HA -0.00 0.17 1.05 -0.75 4.35 4.81 3icyB1 LEU 76 HB2 0.14 -0.00 0.08 -0.04 1.64 1.81 3icyB1 LEU 76 HB3 0.20 0.04 -0.02 -0.04 1.64 1.81 3icyB1 LEU 76 HG 0.04 -0.02 -0.17 -0.04 1.64 1.45 3icyB1 LEU 76 HD13 0.04 0.00 -0.03 -0.04 0.93 0.90 3icyB1 LEU 76 HD23 0.00 0.03 -0.08 -0.04 0.89 0.80 3icyB1 VAL 77 H 0.03 0.21 0.21 -0.55 8.24 8.14 3icyB1 VAL 77 HA -0.12 0.38 1.11 -0.75 4.13 4.74 3icyB1 VAL 77 HB 0.06 -0.04 0.15 -0.04 2.12 2.25 3icyB1 VAL 77 HG13 0.13 0.00 -0.06 -0.04 0.97 1.00 3icyB1 VAL 77 HG23 -0.06 -0.00 -0.11 -0.04 0.95 0.74 3icyB1 TYR 78 H -0.22 0.59 0.34 -0.55 8.29 8.44 3icyB1 TYR 78 HA 0.14 0.08 0.64 -0.75 4.56 4.67 3icyB1 TYR 78 HB2 -0.06 -0.07 0.19 -0.04 3.06 3.09 3icyB1 TYR 78 HB3 0.01 0.11 -0.07 -0.04 2.98 2.99 3icyB1 TYR 78 HD2 -0.03 0.03 -0.41 -0.04 7.15 6.70 3icyB1 TYR 78 HE2 0.01 -0.01 -0.13 -0.04 6.85 6.67 3icyB1 ARG 79 H -0.18 0.11 0.24 -0.55 8.46 8.08 3icyB1 ARG 79 HA -0.48 0.35 1.12 -0.75 4.34 4.57 3icyB1 ARG 79 HB2 -0.40 -0.11 0.13 -0.04 1.90 1.48 3icyB1 ARG 79 HB3 -0.47 0.06 0.07 -0.04 1.80 1.43 3icyB1 ARG 79 HG2 -1.99 0.03 -0.03 -0.04 1.67 -0.35 3icyB1 ARG 79 HG3 -2.09 -0.06 -0.01 -0.04 1.67 -0.53 3icyB1 ARG 79 HD2 -0.59 -0.00 -0.00 -0.04 3.22 2.58 3icyB1 ARG 79 HD3 -0.58 0.02 -0.01 -0.04 3.22 2.61 3icyB1 ILE 80 H -0.06 0.63 0.47 -0.55 8.25 8.75 3icyB1 ILE 80 HA 0.03 0.12 0.75 -0.75 4.18 4.33 3icyB1 ILE 80 HB 0.11 0.10 0.01 -0.04 1.89 2.07 3icyB1 ILE 80 HG12 0.17 -0.00 -0.05 -0.04 1.49 1.57 3icyB1 ILE 80 HG13 0.20 -0.10 -0.10 -0.04 1.21 1.17 3icyB1 ILE 80 HG23 0.27 0.02 -0.19 -0.04 0.93 0.99 3icyB1 ILE 80 HD13 0.25 0.01 -0.15 -0.04 0.88 0.94 3icyB1 VAL 81 H -0.00 0.40 0.06 -0.55 8.24 8.14 3icyB1 VAL 81 HA -0.01 0.31 0.89 -0.75 4.13 4.56 3icyB1 VAL 81 HB -0.10 0.07 -0.01 -0.04 2.12 2.05 3icyB1 VAL 81 HG13 -0.05 0.05 -0.20 -0.04 0.97 0.73 3icyB1 VAL 81 HG23 -0.06 -0.03 -0.23 -0.04 0.95 0.59 3icyB1 THR 82 H 0.03 0.44 0.20 -0.55 8.28 8.40 3icyB1 THR 82 HA 0.04 0.23 0.51 -0.75 4.39 4.42 3icyB1 THR 82 HB 0.05 0.07 0.09 -0.04 4.32 4.49 3icyB1 THR 82 HG23 0.17 0.09 -0.03 -0.04 1.22 1.40 3icyB1 PRO 83 HA -0.00 0.15 0.47 -0.51 4.44 4.54 3icyB1 PRO 83 HB2 0.01 0.00 -0.00 -0.04 2.28 2.24 3icyB1 PRO 83 HB3 0.00 0.04 0.13 -0.04 2.02 2.14 3icyB1 PRO 83 HG2 0.01 0.20 0.13 -0.04 2.03 2.32 3icyB1 PRO 83 HG3 0.00 0.07 0.11 -0.04 2.03 2.17 3icyB1 PRO 83 HD2 0.02 0.03 0.13 -0.04 3.68 3.82 3icyB1 PRO 83 HD3 0.02 0.14 0.14 -0.04 3.65 3.91 3icyB1 GLU 84 H 0.02 0.02 -0.35 -0.55 8.60 7.74 3icyB1 GLU 84 HA 0.00 0.21 0.67 -0.75 4.29 4.42 3icyB1 GLU 84 HB2 0.02 -0.07 -0.01 -0.04 2.09 1.99 3icyB1 GLU 84 HB3 0.01 0.03 0.09 -0.04 1.99 2.07 3icyB1 GLU 84 HG2 0.01 0.01 -0.00 -0.04 2.34 2.32 3icyB1 GLU 84 HG3 0.01 0.06 -0.08 -0.04 2.34 2.29 3icyB1 GLY 85 H -0.00 0.42 -0.45 -0.55 8.43 7.85 3icyB1 GLY 85 HA2 -0.02 0.08 0.19 -0.51 4.01 3.75 3icyB1 GLY 85 HA3 -0.01 0.13 0.46 -0.51 4.01 4.07 3icyB1 LYS 86 H -0.01 -0.05 -0.08 -0.55 8.42 7.73 3icyB1 LYS 86 HA -0.07 0.17 0.78 -0.75 4.32 4.45 3icyB1 LYS 86 HB2 -0.02 0.03 -0.05 -0.04 1.87 1.79 3icyB1 LYS 86 HB3 -0.01 -0.08 0.04 -0.04 1.79 1.70 3icyB1 LYS 86 HG2 -0.37 0.06 -0.16 -0.04 1.46 0.96 3icyB1 LYS 86 HG3 -0.14 0.00 0.07 -0.04 1.46 1.35 3icyB1 LYS 86 HD2 -0.02 0.01 -0.01 -0.04 1.69 1.63 3icyB1 LYS 86 HD3 0.01 -0.02 -0.04 -0.04 1.68 1.59 3icyB1 LYS 86 HE2 0.10 -0.02 -0.04 -0.04 2.99 2.99 3icyB1 LYS 86 HE3 0.20 -0.01 -0.07 -0.04 2.99 3.07 3icyB1 LEU 87 H -0.14 0.15 0.21 -0.55 8.37 8.04 3icyB1 LEU 87 HA -0.11 0.37 0.99 -0.75 4.35 4.84 3icyB1 LEU 87 HB2 -0.09 0.00 0.04 -0.04 1.64 1.56 3icyB1 LEU 87 HB3 -0.10 -0.04 0.14 -0.04 1.64 1.60 3icyB1 LEU 87 HG -0.26 0.09 -0.03 -0.04 1.64 1.39 3icyB1 LEU 87 HD13 -0.25 -0.01 -0.04 -0.04 0.93 0.59 3icyB1 LEU 87 HD23 -0.16 -0.02 -0.13 -0.04 0.89 0.54 3icyB1 HIS 88 H -0.05 0.67 0.42 -0.55 8.41 8.90 3icyB1 HIS 88 HA 0.01 0.13 0.81 -0.75 4.63 4.83 3icyB1 HIS 88 HB2 0.05 -0.02 -0.00 -0.04 3.26 3.25 3icyB1 HIS 88 HB3 -0.05 0.03 -0.07 -0.04 3.20 3.08 3icyB1 HIS 88 HD2 0.11 0.03 -0.21 -0.04 6.97 6.85 3icyB1 HIS 88 HE1 0.08 -0.04 -0.06 -0.04 7.75 7.69 3icyB1 TRP 89 H 0.27 0.20 0.19 -0.55 7.97 8.09 3icyB1 TRP 89 HA -0.01 0.24 0.98 -0.75 4.62 5.08 3icyB1 TRP 89 HB2 -0.04 0.07 0.26 -0.04 3.23 3.48 3icyB1 TRP 89 HB3 -0.06 0.03 0.05 -0.04 3.23 3.21 3icyB1 TRP 89 HD1 -0.02 0.00 -0.01 -0.04 7.22 7.15 3icyB1 TRP 89 HE1 -0.02 -0.01 -0.04 -0.04 10.20 10.09 3icyB1 TRP 89 HE3 -0.04 0.08 -0.14 -0.04 7.59 7.45 3icyB1 TRP 89 HZ2 -0.04 -0.01 -0.03 -0.04 7.44 7.33 3icyB1 TRP 89 HZ3 -0.00 0.10 -0.14 -0.04 7.13 7.04 3icyB1 TRP 89 HH2 -0.03 0.01 -0.02 -0.04 7.19 7.11 3icyB1 ILE 90 H -0.02 0.81 0.38 -0.55 8.25 8.88 3icyB1 ILE 90 HA -0.12 0.10 1.21 -0.75 4.18 4.62 3icyB1 ILE 90 HB -0.08 0.09 0.02 -0.04 1.89 1.88 3icyB1 ILE 90 HG12 0.00 -0.01 -0.16 -0.04 1.49 1.29 3icyB1 ILE 90 HG13 -0.61 -0.05 -0.06 -0.04 1.21 0.45 3icyB1 ILE 90 HG23 -0.02 -0.01 -0.32 -0.04 0.93 0.53 3icyB1 ILE 90 HD13 -0.16 0.00 -0.31 -0.04 0.88 0.37 3icyB1 GLU 91 H -0.10 0.88 0.40 -0.55 8.60 9.24 3icyB1 GLU 91 HA -0.19 0.29 1.13 -0.75 4.29 4.77 3icyB1 GLU 91 HB2 -0.06 -0.05 -0.06 -0.04 2.09 1.88 3icyB1 GLU 91 HB3 -0.02 -0.03 0.07 -0.04 1.99 1.97 3icyB1 GLU 91 HG2 -0.35 0.00 -0.30 -0.04 2.34 1.65 3icyB1 GLU 91 HG3 -0.20 0.03 -0.08 -0.04 2.34 2.04 3icyB1 ASP 92 H -0.22 0.70 0.30 -0.55 8.40 8.63 3icyB1 ASP 92 HA 0.04 0.29 1.00 -0.75 4.63 5.21 3icyB1 ASP 92 HB2 -0.08 -0.04 -0.18 -0.04 2.71 2.37 3icyB1 ASP 92 HB3 -0.01 -0.03 0.14 -0.04 2.70 2.76 3icyB1 HIS 93 H 0.22 0.50 0.26 -0.55 8.41 8.85 3icyB1 HIS 93 HA 0.05 0.35 1.02 -0.75 4.63 5.30 3icyB1 HIS 93 HB2 0.04 -0.05 0.19 -0.04 3.26 3.40 3icyB1 HIS 93 HB3 0.04 0.05 0.14 -0.04 3.20 3.39 3icyB1 HIS 93 HD2 0.02 0.10 -0.09 -0.04 6.97 6.96 3icyB1 HIS 93 HE1 0.01 0.02 -0.06 -0.04 7.75 7.68 3icyB1 ARG 95 HA 0.14 0.11 0.57 -0.75 4.34 4.40 3icyB1 ARG 95 HB2 0.08 -0.00 0.13 -0.04 1.90 2.08 3icyB1 ARG 95 HB3 0.10 0.03 0.02 -0.04 1.80 1.92 3icyB1 ARG 95 HG2 0.08 -0.06 0.05 -0.04 1.67 1.70 3icyB1 ARG 95 HG3 0.10 -0.12 0.13 -0.04 1.67 1.74 3icyB1 ARG 95 HD2 0.07 -0.08 -0.12 -0.04 3.22 3.05 3icyB1 ARG 95 HD3 0.06 0.11 -0.06 -0.04 3.22 3.29 3icyB1 SER 96 H 0.21 0.27 0.38 -0.55 8.46 8.78 3icyB1 SER 96 HA 0.23 0.19 1.05 -0.75 4.49 5.21 3icyB1 SER 96 HB2 0.41 0.06 0.16 -0.04 3.95 4.54 3icyB1 SER 96 HB3 0.28 -0.11 0.21 -0.04 3.93 4.26 3icyB1 SER 97 H -0.00 0.50 0.33 -0.55 8.46 8.74 3icyB1 SER 97 HA 0.24 0.14 0.79 -0.75 4.49 4.91 3icyB1 SER 97 HB2 0.03 -0.08 0.03 -0.04 3.95 3.89 3icyB1 SER 97 HB3 0.04 0.08 -0.17 -0.04 3.93 3.84 3icyB1 PHE 98 H 0.21 0.22 0.12 -0.55 8.34 8.34 3icyB1 PHE 98 HA 0.03 0.22 1.00 -0.75 4.62 5.11 3icyB1 PHE 98 HB2 0.04 -0.06 -0.07 -0.04 3.15 3.02 3icyB1 PHE 98 HB3 0.04 0.02 -0.22 -0.04 3.06 2.86 3icyB1 PHE 98 HD2 0.10 -0.03 -0.58 -0.04 7.28 6.73 3icyB1 PHE 98 HE2 0.12 0.10 -0.38 -0.04 7.38 7.19 3icyB1 PHE 98 HZ 0.05 0.13 -0.53 -0.04 7.32 6.93 3icyB1 SER 99 H 0.05 0.81 0.22 -0.55 8.46 8.99 3icyB1 SER 99 HA 0.03 0.10 0.56 -0.75 4.49 4.42 3icyB1 SER 99 HB2 0.02 -0.02 0.18 -0.04 3.95 4.08 3icyB1 SER 99 HB3 0.00 0.17 0.14 -0.04 3.93 4.20 3icyB1 ASP 100 H 0.03 0.16 0.18 -0.55 8.40 8.22 3icyB1 ASP 100 HA 0.04 0.17 0.45 -0.75 4.63 4.54 3icyB1 ASP 100 HB2 0.02 -0.04 0.11 -0.04 2.71 2.76 3icyB1 ASP 100 HB3 0.02 0.04 0.08 -0.04 2.70 2.80 3icyB1 ASP 101 H 0.04 -0.02 -0.37 -0.55 8.40 7.50 3icyB1 ASP 101 HA 0.03 0.19 0.56 -0.75 4.63 4.65 3icyB1 ASP 101 HB2 0.03 -0.08 0.03 -0.04 2.71 2.65 3icyB1 ASP 101 HB3 0.03 0.06 0.07 -0.04 2.70 2.82 3icyB1 GLY 102 H 0.09 0.42 -0.55 -0.55 8.43 7.84 3icyB1 GLY 102 HA2 0.13 0.09 0.17 -0.51 4.01 3.89 3icyB1 GLY 102 HA3 0.08 0.13 0.55 -0.51 4.01 4.26 3icyB1 LEU 103 H 0.11 -0.12 -0.19 -0.55 8.37 7.63 3icyB1 LEU 103 HA 0.17 0.19 0.76 -0.75 4.35 4.72 3icyB1 LEU 103 HB2 0.05 -0.15 0.06 -0.04 1.64 1.56 3icyB1 LEU 103 HB3 0.02 0.12 -0.07 -0.04 1.64 1.67 3icyB1 LEU 103 HG 0.06 0.00 -0.06 -0.04 1.64 1.60 3icyB1 LEU 103 HD13 0.02 -0.00 -0.01 -0.04 0.93 0.90 3icyB1 LEU 103 HD23 0.08 0.04 0.07 -0.04 0.89 1.04 3icyB1 PHE 104 H 0.19 0.16 0.20 -0.55 8.34 8.34 3icyB1 PHE 104 HA -1.19 0.18 0.57 -0.75 4.62 3.42 3icyB1 PHE 104 HB2 -0.23 0.27 0.21 -0.04 3.15 3.36 3icyB1 PHE 104 HB3 -0.13 -0.09 0.21 -0.04 3.06 3.01 3icyB1 PHE 104 HD2 -0.56 0.05 0.06 -0.04 7.28 6.79 3icyB1 PHE 104 HE2 -0.12 0.05 -0.07 -0.04 7.38 7.20 3icyB1 PHE 104 HZ -0.10 -0.03 -0.17 -0.04 7.32 6.98 3icyB1 SER 105 H -0.80 0.71 0.38 -0.55 8.46 8.20 3icyB1 SER 105 HA -0.43 0.18 0.94 -0.75 4.49 4.42 3icyB1 SER 105 HB2 -0.20 -0.04 0.09 -0.04 3.95 3.77 3icyB1 SER 105 HB3 -0.18 -0.05 -0.16 -0.04 3.93 3.49 3icyB1 GLY 106 H -2.20 0.10 0.08 -0.55 8.43 5.87 3icyB1 GLY 106 HA2 -0.60 -0.02 0.29 -0.51 4.01 3.17 3icyB1 GLY 106 HA3 -0.36 0.25 0.93 -0.51 4.01 4.32 3icyB1 ILE 107 H -0.04 0.15 0.18 -0.55 8.25 7.99 3icyB1 ILE 107 HA 0.10 0.40 1.08 -0.75 4.18 5.01 3icyB1 ILE 107 HB 0.03 -0.11 0.06 -0.04 1.89 1.83 3icyB1 ILE 107 HG12 0.24 0.11 -0.12 -0.04 1.49 1.68 3icyB1 ILE 107 HG13 0.45 -0.16 -0.25 -0.04 1.21 1.21 3icyB1 ILE 107 HG23 0.11 0.03 -0.31 -0.04 0.93 0.72 3icyB1 ILE 107 HD13 0.03 -0.00 -0.10 -0.04 0.88 0.76 3icyB1 ASP 108 H 0.06 0.81 0.33 -0.55 8.40 9.05 3icyB1 ASP 108 HA 0.02 0.03 0.94 -0.75 4.63 4.86 3icyB1 ASP 108 HB2 0.03 0.08 0.14 -0.04 2.71 2.92 3icyB1 ASP 108 HB3 0.02 0.03 0.06 -0.04 2.70 2.76 3icyB1 GLY 109 H 0.04 0.13 0.21 -0.55 8.43 8.27 3icyB1 GLY 109 HA2 0.10 0.34 1.09 -0.51 4.01 5.03 3icyB1 GLY 109 HA3 0.10 -0.04 0.29 -0.51 4.01 3.86 3icyB1 ILE 110 H 0.14 0.57 0.27 -0.55 8.25 8.67 3icyB1 ILE 110 HA 0.08 0.07 0.55 -0.75 4.18 4.13 3icyB1 ILE 110 HB 0.05 0.05 -0.02 -0.04 1.89 1.92 3icyB1 ILE 110 HG12 0.09 0.00 -0.30 -0.04 1.49 1.24 3icyB1 ILE 110 HG13 0.07 -0.04 0.08 -0.04 1.21 1.28 3icyB1 ILE 110 HG23 0.04 0.04 -0.04 -0.04 0.93 0.93 3icyB1 ILE 110 HD13 0.03 0.00 -0.11 -0.04 0.88 0.76 3icyB1 LEU 111 H 0.11 0.17 0.15 -0.55 8.37 8.25 3icyB1 LEU 111 HA 0.13 0.36 1.11 -0.75 4.35 5.20 3icyB1 LEU 111 HB2 0.14 -0.05 0.10 -0.04 1.64 1.80 3icyB1 LEU 111 HB3 0.31 -0.02 -0.10 -0.04 1.64 1.79 3icyB1 LEU 111 HG 0.17 0.02 -0.10 -0.04 1.64 1.69 3icyB1 LEU 111 HD13 0.14 0.02 -0.20 -0.04 0.93 0.85 3icyB1 LEU 111 HD23 0.12 -0.01 -0.10 -0.04 0.89 0.86 3icyB1 CYS 112 H 0.07 0.67 0.38 -0.55 8.50 9.08 3icyB1 CYS 112 HA 0.17 0.07 0.44 -0.75 4.58 4.51 3icyB1 CYS 112 HB2 0.02 -0.04 0.19 -0.04 2.97 3.10 3icyB1 CYS 112 HB3 0.09 0.07 0.01 -0.04 2.97 3.10 3icyB1 GLU 113 H -0.35 0.11 0.17 -0.55 8.60 7.97 3icyB1 GLU 113 HA -0.39 0.19 0.90 -0.75 4.29 4.25 3icyB1 GLU 113 HB2 -1.25 -0.03 0.03 -0.04 2.09 0.79 3icyB1 GLU 113 HB3 -0.46 -0.06 0.09 -0.04 1.99 1.51 3icyB1 GLU 113 HG2 -0.10 -0.07 -0.51 -0.04 2.34 1.62 3icyB1 GLU 113 HG3 -0.11 0.23 0.12 -0.04 2.34 2.53 3icyB1 VAL 114 H -0.03 0.79 0.28 -0.55 8.24 8.73 3icyB1 VAL 114 HA -0.04 0.15 0.90 -0.75 4.13 4.39 3icyB1 VAL 114 HB 0.05 -0.02 0.08 -0.04 2.12 2.19 3icyB1 VAL 114 HG13 -0.08 -0.01 -0.12 -0.04 0.97 0.71 3icyB1 VAL 114 HG23 -0.03 0.01 -0.20 -0.04 0.95 0.69 3icyB1 THR 115 H -0.03 0.25 -0.00 -0.55 8.28 7.95 3icyB1 THR 115 HA 0.02 0.24 0.72 -0.75 4.39 4.61 3icyB1 THR 115 HB 0.01 0.01 0.05 -0.04 4.32 4.35 3icyB1 THR 115 HG23 -0.01 0.02 -0.17 -0.04 1.22 1.01