============================================================================= 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 7.232 52.946 -11.980 -99.200 -91.000 HIS 19 0.900 12.165 47.170 -8.603 -99.200 -91.000 PHE 30 1.000 0.006 50.473 -2.472 -99.200 -91.000 PHE 35 1.000 3.632 57.695 12.512 -99.200 -91.000 HIS 43 0.900 -1.615 36.991 9.520 -99.200 -91.000 HIS 55 0.900 1.750 56.612 28.788 -99.200 -91.000 HIS 56 0.900 1.552 53.465 32.307 -99.200 -91.000 HIS 60 0.900 -8.071 52.371 32.714 -99.200 -91.000 TYR 65 0.840 -10.919 51.052 20.095 -99.200 -91.000 HIS 73 0.900 -21.217 57.726 18.898 -99.200 -91.000 TYR 79 0.840 -4.133 56.508 20.242 -99.200 -91.000 HIS 89 0.900 6.843 57.955 17.441 -99.200 -91.000 TRP 90 1.040 1.866 63.371 22.771 -99.200 -91.000 TRP6 90 1.020 -0.123 63.067 24.011 -99.200 -91.000 HIS 94 0.900 -12.467 61.272 12.026 -99.200 -91.000 PHE 98 1.000 -22.978 49.878 14.345 -99.200 -91.000 PHE 104 1.000 -18.209 47.308 15.847 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3icyA1 SER -2 HA -0.01 0.03 0.19 -0.75 4.49 3.95 3icyA1 SER -2 HB2 -0.15 -0.04 0.04 -0.04 3.95 3.77 3icyA1 SER -2 HB3 -0.01 -0.13 -0.00 -0.04 3.93 3.75 3icyA1 ASN -1 H -0.00 0.16 0.08 -0.55 8.53 8.22 3icyA1 ASN -1 HA -0.01 0.10 0.32 -0.75 4.76 4.42 3icyA1 ASN -1 HB2 -0.01 0.01 0.13 -0.04 2.88 2.97 3icyA1 ASN -1 HB3 -0.00 -0.01 -0.00 -0.04 2.79 2.74 3icyA1 ASN -1 HD21 -0.03 0.02 0.00 -0.04 7.03 6.99 3icyA1 ASN -1 HD22 -0.02 -0.02 -0.07 -0.04 7.74 7.59 3icyA1 ALA 0 H -0.00 0.01 -0.37 -0.55 8.40 7.49 3icyA1 ALA 0 HA 0.01 0.17 0.64 -0.75 4.34 4.41 3icyA1 ALA 0 HB3 0.04 0.01 -0.11 -0.04 1.41 1.31 3icyA1 GLU 1 H -0.08 0.06 -0.10 -0.55 8.60 7.93 3icyA1 GLU 1 HA -0.07 0.06 0.46 -0.75 4.29 3.98 3icyA1 GLU 1 HB2 -0.17 0.05 0.12 -0.04 2.09 2.05 3icyA1 GLU 1 HB3 -0.11 0.07 -0.08 -0.04 1.99 1.83 3icyA1 GLU 1 HG2 -0.18 0.02 0.02 -0.04 2.34 2.17 3icyA1 GLU 1 HG3 -0.48 -0.05 0.02 -0.04 2.34 1.79 3icyA1 GLU 2 H -0.04 0.60 -0.15 -0.55 8.60 8.47 3icyA1 GLU 2 HA -0.02 0.04 0.39 -0.75 4.29 3.95 3icyA1 GLU 2 HB2 -0.02 0.08 0.01 -0.04 2.09 2.12 3icyA1 GLU 2 HB3 -0.01 -0.03 -0.07 -0.04 1.99 1.84 3icyA1 GLU 2 HG2 -0.02 -0.05 -0.02 -0.04 2.34 2.22 3icyA1 GLU 2 HG3 -0.03 0.08 0.02 -0.04 2.34 2.37 3icyA1 LEU 3 H -0.01 0.22 -0.32 -0.55 8.37 7.71 3icyA1 LEU 3 HA 0.01 0.02 0.33 -0.75 4.35 3.95 3icyA1 LEU 3 HB2 0.01 0.18 0.17 -0.04 1.64 1.96 3icyA1 LEU 3 HB3 0.02 -0.05 0.05 -0.04 1.64 1.61 3icyA1 LEU 3 HG 0.00 0.27 0.31 -0.04 1.64 2.18 3icyA1 LEU 3 HD13 0.01 -0.03 0.05 -0.04 0.93 0.92 3icyA1 LEU 3 HD23 0.00 -0.05 0.04 -0.04 0.89 0.85 3icyA1 GLN 4 H 0.00 0.44 -0.14 -0.55 8.47 8.23 3icyA1 GLN 4 HA 0.02 0.01 0.54 -0.75 4.36 4.17 3icyA1 GLN 4 HB2 0.01 0.09 0.14 -0.04 2.15 2.35 3icyA1 GLN 4 HB3 0.01 0.04 -0.03 -0.04 2.02 2.00 3icyA1 GLN 4 HG2 0.02 -0.02 0.04 -0.04 2.40 2.40 3icyA1 GLN 4 HG3 0.02 0.04 0.04 -0.04 2.39 2.44 3icyA1 GLN 4 HE21 0.02 0.03 0.02 -0.04 6.97 7.00 3icyA1 GLN 4 HE22 0.02 0.00 0.04 -0.04 7.69 7.71 3icyA1 ALA 5 H -0.01 0.70 0.01 -0.55 8.40 8.56 3icyA1 ALA 5 HA 0.00 0.01 0.51 -0.75 4.34 4.11 3icyA1 ALA 5 HB3 -0.01 0.03 0.10 -0.04 1.41 1.49 3icyA1 LEU 6 H 0.00 0.26 -0.78 -0.55 8.37 7.31 3icyA1 LEU 6 HA 0.01 0.06 0.54 -0.75 4.35 4.20 3icyA1 LEU 6 HB2 0.00 -0.01 0.04 -0.04 1.64 1.63 3icyA1 LEU 6 HB3 0.01 0.39 0.23 -0.04 1.64 2.22 3icyA1 LEU 6 HG 0.01 -0.03 -0.13 -0.04 1.64 1.46 3icyA1 LEU 6 HD13 0.01 -0.02 0.02 -0.04 0.93 0.89 3icyA1 LEU 6 HD23 0.01 -0.02 -0.01 -0.04 0.89 0.83 3icyA1 VAL 7 H 0.02 0.25 0.16 -0.55 8.24 8.11 3icyA1 VAL 7 HA 0.03 0.04 0.62 -0.75 4.13 4.06 3icyA1 VAL 7 HB 0.02 0.05 0.18 -0.04 2.12 2.34 3icyA1 VAL 7 HG13 0.04 -0.00 0.02 -0.04 0.97 0.99 3icyA1 VAL 7 HG23 0.03 0.03 0.08 -0.04 0.95 1.05 3icyA1 ASP 8 H 0.01 0.52 -0.20 -0.55 8.40 8.18 3icyA1 ASP 8 HA 0.02 0.06 0.38 -0.75 4.63 4.33 3icyA1 ASP 8 HB2 0.01 0.09 0.06 -0.04 2.71 2.83 3icyA1 ASP 8 HB3 0.01 -0.05 0.06 -0.04 2.70 2.68 3icyA1 ASN 9 H 0.02 0.16 -0.59 -0.55 8.53 7.58 3icyA1 ASN 9 HA 0.01 0.13 0.74 -0.75 4.76 4.89 3icyA1 ASN 9 HB2 0.01 0.10 0.11 -0.04 2.88 3.06 3icyA1 ASN 9 HB3 0.01 -0.08 0.01 -0.04 2.79 2.69 3icyA1 ASN 9 HD21 0.00 -0.08 -0.01 -0.04 7.03 6.91 3icyA1 ASN 9 HD22 0.01 -0.03 0.01 -0.04 7.74 7.69 3icyA1 ILE 10 H 0.02 0.22 -0.18 -0.55 8.25 7.76 3icyA1 ILE 10 HA 0.02 0.05 0.59 -0.75 4.18 4.09 3icyA1 ILE 10 HB 0.03 0.14 0.27 -0.04 1.89 2.29 3icyA1 ILE 10 HG12 0.02 -0.07 0.05 -0.04 1.49 1.45 3icyA1 ILE 10 HG13 0.02 0.19 0.16 -0.04 1.21 1.53 3icyA1 ILE 10 HG23 0.03 -0.09 -0.04 -0.04 0.93 0.78 3icyA1 ILE 10 HD13 0.02 -0.05 0.04 -0.04 0.88 0.85 3icyA1 PRO 11 HA 0.03 0.15 0.47 -0.51 4.44 4.58 3icyA1 PRO 11 HB2 0.02 -0.06 0.22 -0.04 2.28 2.42 3icyA1 PRO 11 HB3 0.02 0.01 0.12 -0.04 2.02 2.12 3icyA1 PRO 11 HG2 0.01 -0.07 0.10 -0.04 2.03 2.03 3icyA1 PRO 11 HG3 0.01 0.14 0.12 -0.04 2.03 2.26 3icyA1 PRO 11 HD2 0.02 -0.02 0.11 -0.04 3.68 3.75 3icyA1 PRO 11 HD3 0.02 0.34 0.50 -0.04 3.65 4.46 3icyA1 ALA 12 H 0.03 0.34 -0.61 -0.55 8.40 7.61 3icyA1 ALA 12 HA 0.03 0.15 0.85 -0.75 4.34 4.63 3icyA1 ALA 12 HB3 0.03 -0.01 -0.04 -0.04 1.41 1.35 3icyA1 ALA 13 H 0.05 0.22 0.09 -0.55 8.40 8.22 3icyA1 ALA 13 HA 0.03 0.13 0.69 -0.75 4.34 4.43 3icyA1 ALA 13 HB3 0.02 0.03 -0.10 -0.04 1.41 1.33 3icyA1 ILE 14 H -0.02 0.22 0.15 -0.55 8.25 8.06 3icyA1 ILE 14 HA -0.04 0.10 0.82 -0.75 4.18 4.30 3icyA1 ILE 14 HB -0.05 0.14 0.21 -0.04 1.89 2.15 3icyA1 ILE 14 HG12 -0.03 0.01 0.03 -0.04 1.49 1.45 3icyA1 ILE 14 HG13 -0.01 -0.04 0.02 -0.04 1.21 1.14 3icyA1 ILE 14 HG23 -0.08 -0.01 -0.09 -0.04 0.93 0.70 3icyA1 ILE 14 HD13 -0.01 0.01 0.01 -0.04 0.88 0.84 3icyA1 TYR 15 H -0.36 0.24 0.24 -0.55 8.29 7.86 3icyA1 TYR 15 HA -0.06 0.14 0.97 -0.75 4.56 4.86 3icyA1 TYR 15 HB2 -0.04 -0.01 -0.14 -0.04 3.06 2.82 3icyA1 TYR 15 HB3 -0.06 0.03 -0.26 -0.04 2.98 2.65 3icyA1 TYR 15 HD2 -0.04 0.06 -0.25 -0.04 7.15 6.87 3icyA1 TYR 15 HE2 -0.04 0.00 -0.04 -0.04 6.85 6.73 3icyA1 HIS 16 H 0.16 0.66 0.29 -0.55 8.41 8.98 3icyA1 HIS 16 HA -0.09 0.17 0.82 -0.75 4.63 4.77 3icyA1 HIS 16 HB2 -0.05 0.03 -0.00 -0.04 3.26 3.19 3icyA1 HIS 16 HB3 -0.01 0.01 0.11 -0.04 3.20 3.27 3icyA1 HIS 16 HD2 -0.05 0.02 0.04 -0.04 6.97 6.94 3icyA1 HIS 16 HE1 -0.00 -0.10 -0.12 -0.04 7.75 7.49 3icyA1 LEU 17 H -0.41 0.22 0.07 -0.55 8.37 7.71 3icyA1 LEU 17 HA -0.09 0.23 0.76 -0.75 4.35 4.49 3icyA1 LEU 17 HB2 0.12 -0.01 -0.11 -0.04 1.64 1.59 3icyA1 LEU 17 HB3 -0.05 -0.01 0.11 -0.04 1.64 1.65 3icyA1 LEU 17 HG -0.05 0.09 -0.22 -0.04 1.64 1.42 3icyA1 LEU 17 HD13 -0.03 -0.01 -0.37 -0.04 0.93 0.47 3icyA1 LEU 17 HD23 0.01 -0.00 -0.07 -0.04 0.89 0.79 3icyA1 ASP 18 H -0.09 0.48 0.14 -0.55 8.40 8.39 3icyA1 ASP 18 HA -0.09 0.20 0.58 -0.75 4.63 4.57 3icyA1 ASP 18 HB2 0.09 -0.04 0.19 -0.04 2.71 2.90 3icyA1 ASP 18 HB3 0.13 0.12 0.08 -0.04 2.70 2.98 3icyA1 VAL 19 H 0.02 0.17 0.17 -0.55 8.24 8.05 3icyA1 VAL 19 HA -0.01 0.17 0.40 -0.75 4.13 3.93 3icyA1 VAL 19 HB 0.01 0.05 0.10 -0.04 2.12 2.23 3icyA1 VAL 19 HG13 0.02 0.01 0.07 -0.04 0.97 1.02 3icyA1 VAL 19 HG23 0.02 0.00 0.03 -0.04 0.95 0.96 3icyA1 SER 20 H 0.00 -0.02 -0.32 -0.55 8.46 7.58 3icyA1 SER 20 HA -0.00 0.23 0.68 -0.75 4.49 4.65 3icyA1 SER 20 HB2 0.00 0.06 0.13 -0.04 3.95 4.10 3icyA1 SER 20 HB3 0.01 0.00 0.02 -0.04 3.93 3.92 3icyA1 GLY 21 H -0.02 0.37 -0.44 -0.55 8.43 7.79 3icyA1 GLY 21 HA2 -0.02 0.07 0.19 -0.51 4.01 3.73 3icyA1 GLY 21 HA3 -0.01 0.14 0.47 -0.51 4.01 4.10 3icyA1 GLN 22 H -0.01 -0.06 -0.17 -0.55 8.47 7.68 3icyA1 GLN 22 HA -0.01 0.20 0.68 -0.75 4.36 4.48 3icyA1 GLN 22 HB2 0.01 -0.05 -0.06 -0.04 2.15 2.01 3icyA1 GLN 22 HB3 0.02 -0.03 0.02 -0.04 2.02 1.99 3icyA1 GLN 22 HG2 0.01 -0.02 -0.05 -0.04 2.40 2.30 3icyA1 GLN 22 HG3 0.01 0.07 -0.06 -0.04 2.39 2.37 3icyA1 GLN 22 HE21 -0.00 0.01 -0.02 -0.04 6.97 6.91 3icyA1 GLN 22 HE22 -0.00 0.02 0.00 -0.04 7.69 7.67 3icyA1 ALA 23 H -0.02 0.23 0.20 -0.55 8.40 8.27 3icyA1 ALA 23 HA 0.03 0.32 0.89 -0.75 4.34 4.83 3icyA1 ALA 23 HB3 -0.05 -0.00 0.00 -0.04 1.41 1.32 3icyA1 THR 24 H 0.08 0.64 0.36 -0.55 8.28 8.81 3icyA1 THR 24 HA 0.01 0.16 0.96 -0.75 4.39 4.77 3icyA1 THR 24 HB 0.03 0.07 -0.01 -0.04 4.32 4.37 3icyA1 THR 24 HG23 0.04 0.00 -0.19 -0.04 1.22 1.03 3icyA1 ILE 25 H -0.04 0.15 0.12 -0.55 8.25 7.93 3icyA1 ILE 25 HA -0.07 0.10 0.68 -0.75 4.18 4.14 3icyA1 ILE 25 HB -0.24 -0.04 0.12 -0.04 1.89 1.70 3icyA1 ILE 25 HG12 -0.07 0.05 -0.09 -0.04 1.49 1.34 3icyA1 ILE 25 HG13 -0.05 -0.08 -0.05 -0.04 1.21 0.98 3icyA1 ILE 25 HG23 -0.87 0.02 -0.23 -0.04 0.93 -0.20 3icyA1 ILE 25 HD13 -0.04 0.01 -0.03 -0.04 0.88 0.77 3icyA1 ARG 26 H -0.14 0.63 0.30 -0.55 8.46 8.69 3icyA1 ARG 26 HA -0.09 0.09 0.76 -0.75 4.34 4.34 3icyA1 ARG 26 HB2 -0.07 -0.03 -0.03 -0.04 1.90 1.74 3icyA1 ARG 26 HB3 -0.04 0.00 -0.11 -0.04 1.80 1.61 3icyA1 ARG 26 HG2 -0.02 0.04 -0.16 -0.04 1.67 1.48 3icyA1 ARG 26 HG3 -0.01 -0.04 -0.21 -0.04 1.67 1.37 3icyA1 ARG 26 HD2 -0.04 0.02 -0.08 -0.04 3.22 3.07 3icyA1 ARG 26 HD3 -0.06 -0.03 -0.09 -0.04 3.22 2.99 3icyA1 PHE 27 H 0.05 0.21 0.12 -0.55 8.34 8.17 3icyA1 PHE 27 HA 0.01 0.15 0.88 -0.75 4.62 4.90 3icyA1 PHE 27 HB2 0.01 -0.02 0.12 -0.04 3.15 3.22 3icyA1 PHE 27 HB3 0.00 0.01 -0.06 -0.04 3.06 2.97 3icyA1 PHE 27 HD2 0.01 0.01 0.00 -0.04 7.28 7.26 3icyA1 PHE 27 HE2 0.02 0.01 -0.02 -0.04 7.38 7.35 3icyA1 PHE 27 HZ 0.02 -0.00 -0.03 -0.04 7.32 7.26 3icyA1 ARG 28 H 0.15 0.23 0.10 -0.55 8.46 8.38 3icyA1 ARG 28 HA 0.05 0.21 0.88 -0.75 4.34 4.72 3icyA1 ARG 28 HB2 0.03 -0.06 -0.09 -0.04 1.90 1.74 3icyA1 ARG 28 HB3 0.04 -0.02 0.01 -0.04 1.80 1.78 3icyA1 ARG 28 HG2 0.01 -0.07 -0.05 -0.04 1.67 1.52 3icyA1 ARG 28 HG3 0.01 0.13 0.02 -0.04 1.67 1.78 3icyA1 ARG 28 HD2 0.00 -0.05 -0.08 -0.04 3.22 3.05 3icyA1 ARG 28 HD3 0.00 -0.03 -0.04 -0.04 3.22 3.12 3icyA1 PRO 29 HA -0.02 0.12 0.58 -0.51 4.44 4.61 3icyA1 PRO 29 HB2 -0.13 0.01 -0.12 -0.04 2.28 2.00 3icyA1 PRO 29 HB3 -0.06 0.02 0.01 -0.04 2.02 1.94 3icyA1 PRO 29 HG2 -0.06 -0.01 -0.19 -0.04 2.03 1.73 3icyA1 PRO 29 HG3 -0.05 0.09 -0.08 -0.04 2.03 1.96 3icyA1 PRO 29 HD2 0.00 0.06 0.20 -0.04 3.68 3.91 3icyA1 PRO 29 HD3 0.01 0.17 0.05 -0.04 3.65 3.85 3icyA1 PRO 30 HA 0.04 0.08 0.45 -0.51 4.44 4.50 3icyA1 PRO 30 HB2 -0.17 -0.14 -0.01 -0.04 2.28 1.93 3icyA1 PRO 30 HB3 0.24 0.03 0.12 -0.04 2.02 2.37 3icyA1 PRO 30 HG2 0.05 0.07 0.10 -0.04 2.03 2.21 3icyA1 PRO 30 HG3 0.08 0.10 0.12 -0.04 2.03 2.29 3icyA1 PRO 30 HD2 -0.12 0.09 0.17 -0.04 3.68 3.77 3icyA1 PRO 30 HD3 -0.02 0.21 0.20 -0.04 3.65 4.01 3icyA1 ALA 31 H 0.07 0.16 0.15 -0.55 8.40 8.23 3icyA1 ALA 31 HA 0.00 0.14 0.32 -0.75 4.34 4.05 3icyA1 ALA 31 HB3 0.07 0.02 0.10 -0.04 1.41 1.55 3icyA1 PHE 32 H 0.35 0.08 -0.20 -0.55 8.34 8.03 3icyA1 PHE 32 HA -0.07 0.08 0.29 -0.75 4.62 4.17 3icyA1 PHE 32 HB2 -0.52 0.04 0.02 -0.04 3.15 2.65 3icyA1 PHE 32 HB3 -0.16 -0.01 0.06 -0.04 3.06 2.91 3icyA1 PHE 32 HD2 -0.24 -0.03 -0.14 -0.04 7.28 6.83 3icyA1 PHE 32 HE2 -0.05 0.03 -0.10 -0.04 7.38 7.23 3icyA1 PHE 32 HZ -0.03 0.05 -0.18 -0.04 7.32 7.12 3icyA1 LEU 33 H -0.72 0.28 -0.48 -0.55 8.37 6.89 3icyA1 LEU 33 HA -0.41 0.06 0.43 -0.75 4.35 3.68 3icyA1 LEU 33 HB2 -0.76 0.01 -0.02 -0.04 1.64 0.84 3icyA1 LEU 33 HB3 -0.31 0.03 -0.13 -0.04 1.64 1.19 3icyA1 LEU 33 HG -0.25 0.02 -0.06 -0.04 1.64 1.30 3icyA1 LEU 33 HD13 -0.44 -0.02 -0.13 -0.04 0.93 0.30 3icyA1 LEU 33 HD23 -0.53 -0.01 -0.06 -0.04 0.89 0.24 3icyA1 LYS 34 H -0.13 0.53 -0.42 -0.55 8.42 7.86 3icyA1 LYS 34 HA -0.06 0.04 0.25 -0.75 4.32 3.80 3icyA1 LYS 34 HB2 -0.03 0.04 0.15 -0.04 1.87 1.99 3icyA1 LYS 34 HB3 -0.02 -0.04 0.10 -0.04 1.79 1.79 3icyA1 LYS 34 HG2 -0.01 -0.02 -0.12 -0.04 1.46 1.27 3icyA1 LYS 34 HG3 -0.02 0.00 0.03 -0.04 1.46 1.44 3icyA1 LYS 34 HD2 -0.00 -0.01 0.01 -0.04 1.69 1.65 3icyA1 LYS 34 HD3 0.00 -0.02 -0.01 -0.04 1.68 1.61 3icyA1 LYS 34 HE2 -0.00 -0.01 -0.02 -0.04 2.99 2.91 3icyA1 LYS 34 HE3 -0.01 0.02 -0.01 -0.04 2.99 2.95 3icyA1 THR 35 H -0.03 0.18 -0.31 -0.55 8.28 7.57 3icyA1 THR 35 HA -0.01 0.14 0.41 -0.75 4.39 4.18 3icyA1 THR 35 HB 0.01 -0.02 0.04 -0.04 4.32 4.31 3icyA1 THR 35 HG23 0.03 0.00 -0.05 -0.04 1.22 1.16 3icyA1 LEU 36 H -0.06 0.51 -0.49 -0.55 8.37 7.79 3icyA1 LEU 36 HA -0.01 0.17 0.61 -0.75 4.35 4.37 3icyA1 LEU 36 HB2 -0.09 0.03 0.03 -0.04 1.64 1.56 3icyA1 LEU 36 HB3 -0.01 -0.06 0.05 -0.04 1.64 1.58 3icyA1 LEU 36 HG -0.03 0.01 -0.06 -0.04 1.64 1.52 3icyA1 LEU 36 HD13 0.05 -0.02 -0.13 -0.04 0.93 0.79 3icyA1 LEU 36 HD23 0.05 0.03 -0.26 -0.04 0.89 0.67 3icyA1 VAL 37 H -0.03 0.28 -0.15 -0.55 8.24 7.79 3icyA1 VAL 37 HA -0.02 0.10 1.07 -0.75 4.13 4.53 3icyA1 VAL 37 HB -0.02 0.04 0.10 -0.04 2.12 2.19 3icyA1 VAL 37 HG13 -0.06 -0.03 -0.12 -0.04 0.97 0.72 3icyA1 VAL 37 HG23 -0.03 0.01 -0.05 -0.04 0.95 0.84 3icyA1 SER 38 H -0.00 0.46 0.31 -0.55 8.46 8.69 3icyA1 SER 38 HA 0.01 0.19 0.93 -0.75 4.49 4.87 3icyA1 SER 38 HB2 -0.00 -0.05 -0.05 -0.04 3.95 3.80 3icyA1 SER 38 HB3 0.02 0.05 -0.12 -0.04 3.93 3.84 3icyA1 GLU 39 H 0.03 0.17 0.18 -0.55 8.60 8.42 3icyA1 GLU 39 HA 0.04 0.21 0.88 -0.75 4.29 4.67 3icyA1 GLU 39 HB2 0.02 0.00 0.15 -0.04 2.09 2.22 3icyA1 GLU 39 HB3 0.02 -0.06 -0.03 -0.04 1.99 1.88 3icyA1 GLU 39 HG2 0.02 0.02 -0.10 -0.04 2.34 2.24 3icyA1 GLU 39 HG3 0.01 0.01 -0.02 -0.04 2.34 2.30 3icyA1 HIS 40 H 0.08 0.49 0.17 -0.55 8.41 8.61 3icyA1 HIS 40 HA -0.00 0.03 0.64 -0.75 4.63 4.54 3icyA1 HIS 40 HB2 -0.00 0.08 -0.30 -0.04 3.26 3.00 3icyA1 HIS 40 HB3 -0.01 0.06 -0.02 -0.04 3.20 3.19 3icyA1 HIS 40 HD2 -0.01 0.02 -0.18 -0.04 6.97 6.75 3icyA1 HIS 40 HE1 -0.00 -0.00 -0.01 -0.04 7.75 7.69 3icyA1 ALA 41 H -0.25 0.16 0.12 -0.55 8.40 7.89 3icyA1 ALA 41 HA -0.14 0.04 0.33 -0.75 4.34 3.81 3icyA1 ALA 41 HB3 -0.10 0.08 0.03 -0.04 1.41 1.37 3icyA1 GLY 42 H -0.03 0.00 -0.16 -0.55 8.43 7.69 3icyA1 GLY 42 HA2 0.00 -0.02 0.24 -0.51 4.01 3.72 3icyA1 GLY 42 HA3 -0.00 0.09 0.45 -0.51 4.01 4.03 3icyA1 THR 43 H 0.02 0.24 -0.49 -0.55 8.28 7.50 3icyA1 THR 43 HA 0.01 0.16 0.81 -0.75 4.39 4.62 3icyA1 THR 43 HB 0.01 -0.02 0.04 -0.04 4.32 4.31 3icyA1 THR 43 HG23 0.01 0.06 -0.19 -0.04 1.22 1.06 3icyA1 THR 44 H -0.01 0.15 0.12 -0.55 8.28 8.00 3icyA1 THR 44 HA 0.02 0.18 0.71 -0.75 4.39 4.54 3icyA1 THR 44 HB -0.02 -0.02 0.09 -0.04 4.32 4.33 3icyA1 THR 44 HG23 -0.01 0.02 -0.11 -0.04 1.22 1.07 3icyA1 ARG 45 H 0.01 0.94 0.46 -0.55 8.46 9.32 3icyA1 ARG 45 HA -0.01 0.16 0.83 -0.75 4.34 4.57 3icyA1 ARG 45 HB2 0.00 0.07 0.04 -0.04 1.90 1.97 3icyA1 ARG 45 HB3 -0.02 -0.04 -0.10 -0.04 1.80 1.59 3icyA1 ARG 45 HG2 -0.04 -0.01 0.01 -0.04 1.67 1.58 3icyA1 ARG 45 HG3 -0.01 0.06 -0.13 -0.04 1.67 1.55 3icyA1 ARG 45 HD2 -0.14 -0.01 -0.12 -0.04 3.22 2.91 3icyA1 ARG 45 HD3 -0.11 -0.02 -0.09 -0.04 3.22 2.96 3icyA1 LEU 46 H -0.01 0.22 0.15 -0.55 8.37 8.18 3icyA1 LEU 46 HA -0.02 0.21 0.97 -0.75 4.35 4.76 3icyA1 LEU 46 HB2 -0.01 0.08 0.00 -0.04 1.64 1.67 3icyA1 LEU 46 HB3 0.01 0.01 0.21 -0.04 1.64 1.83 3icyA1 LEU 46 HG 0.03 -0.16 -0.07 -0.04 1.64 1.39 3icyA1 LEU 46 HD13 -0.02 0.04 -0.01 -0.04 0.93 0.89 3icyA1 LEU 46 HD23 0.03 0.02 -0.03 -0.04 0.89 0.86 3icyA1 ASN 47 H -0.01 0.64 0.27 -0.55 8.53 8.89 3icyA1 ASN 47 HA -0.00 0.07 0.41 -0.75 4.76 4.48 3icyA1 ASN 47 HB2 0.00 0.15 0.02 -0.04 2.88 3.01 3icyA1 ASN 47 HB3 -0.00 -0.03 0.11 -0.04 2.79 2.83 3icyA1 ASN 47 HD21 -0.01 -0.04 -0.56 -0.04 7.03 6.38 3icyA1 ASN 47 HD22 -0.00 0.07 -0.41 -0.04 7.74 7.35 3icyA1 THR 48 H 0.02 0.13 -0.65 -0.55 8.28 7.23 3icyA1 THR 48 HA 0.05 0.11 0.15 -0.75 4.39 3.96 3icyA1 THR 48 HB 0.05 -0.04 -0.02 -0.04 4.32 4.27 3icyA1 THR 48 HG23 0.14 0.00 -0.23 -0.04 1.22 1.09 3icyA1 LEU 49 H 0.02 0.10 -0.24 -0.55 8.37 7.70 3icyA1 LEU 49 HA -0.03 0.12 0.36 -0.75 4.35 4.04 3icyA1 LEU 49 HB2 0.02 -0.02 0.05 -0.04 1.64 1.65 3icyA1 LEU 49 HB3 -0.01 0.03 -0.11 -0.04 1.64 1.50 3icyA1 LEU 49 HG -0.01 0.00 -0.02 -0.04 1.64 1.57 3icyA1 LEU 49 HD13 -0.02 0.00 -0.07 -0.04 0.93 0.80 3icyA1 LEU 49 HD23 0.15 -0.01 -0.04 -0.04 0.89 0.95 3icyA1 SER 50 H -0.00 0.16 -0.34 -0.55 8.46 7.74 3icyA1 SER 50 HA -0.03 0.10 0.43 -0.75 4.49 4.24 3icyA1 SER 50 HB2 -0.01 -0.02 0.09 -0.04 3.95 3.96 3icyA1 SER 50 HB3 -0.02 -0.07 0.02 -0.04 3.93 3.82 3icyA1 ILE 52 HA 0.03 0.02 0.40 -0.75 4.18 3.88 3icyA1 ILE 52 HB -0.10 -0.04 -0.04 -0.04 1.89 1.67 3icyA1 ILE 52 HG12 -0.11 0.20 0.11 -0.04 1.49 1.65 3icyA1 ILE 52 HG13 -0.26 -0.05 0.02 -0.04 1.21 0.88 3icyA1 ILE 52 HG23 -0.13 0.05 -0.12 -0.04 0.93 0.68 3icyA1 ILE 52 HD13 -0.34 -0.03 -0.01 -0.04 0.88 0.46 3icyA1 HIS 53 H 0.07 0.47 0.11 -0.55 8.41 8.52 3icyA1 HIS 53 HA -0.10 0.06 0.46 -0.75 4.63 4.29 3icyA1 HIS 53 HB2 -0.19 0.04 -0.08 -0.04 3.26 3.00 3icyA1 HIS 53 HB3 -0.17 -0.07 0.08 -0.04 3.20 3.00 3icyA1 HIS 53 HD2 -0.20 0.07 -0.05 -0.04 6.97 6.75 3icyA1 HIS 53 HE1 -0.41 0.06 0.02 -0.04 7.75 7.37 3icyA1 HIS 54 H -0.56 0.14 0.20 -0.55 8.41 7.64 3icyA1 HIS 54 HA -0.03 0.00 0.35 -0.75 4.63 4.19 3icyA1 HIS 54 HB2 -0.03 0.00 0.10 -0.04 3.26 3.29 3icyA1 HIS 54 HB3 -0.10 0.00 0.15 -0.04 3.20 3.21 3icyA1 HIS 54 HD2 -0.25 0.07 0.10 -0.04 6.97 6.84 3icyA1 HIS 54 HE1 0.01 0.01 0.00 -0.04 7.75 7.73 3icyA1 ASP 55 H 0.12 0.09 -0.19 -0.55 8.40 7.87 3icyA1 ASP 55 HA 0.15 0.17 0.59 -0.75 4.63 4.78 3icyA1 ASP 55 HB2 0.04 -0.01 0.03 -0.04 2.71 2.73 3icyA1 ASP 55 HB3 0.05 0.06 0.12 -0.04 2.70 2.88 3icyA1 ASP 56 H 0.09 0.37 -0.47 -0.55 8.40 7.84 3icyA1 ASP 56 HA 0.05 0.20 0.83 -0.75 4.63 4.95 3icyA1 ASP 56 HB2 0.02 0.15 0.10 -0.04 2.71 2.94 3icyA1 ASP 56 HB3 0.05 0.05 0.19 -0.04 2.70 2.95 3icyA1 ARG 57 H 0.05 0.17 -0.26 -0.55 8.46 7.87 3icyA1 ARG 57 HA -0.13 0.13 0.32 -0.75 4.34 3.91 3icyA1 ARG 57 HB2 -0.04 0.09 0.14 -0.04 1.90 2.05 3icyA1 ARG 57 HB3 -0.18 -0.03 -0.05 -0.04 1.80 1.50 3icyA1 ARG 57 HG2 -0.12 0.02 -0.03 -0.04 1.67 1.50 3icyA1 ARG 57 HG3 -0.06 0.10 -0.13 -0.04 1.67 1.53 3icyA1 ARG 57 HD2 0.01 -0.18 0.01 -0.04 3.22 3.02 3icyA1 ARG 57 HD3 -0.07 -0.06 -0.01 -0.04 3.22 3.04 3icyA1 HIS 58 H 0.19 0.14 -0.12 -0.55 8.41 8.07 3icyA1 HIS 58 HA -0.04 0.06 0.26 -0.75 4.63 4.15 3icyA1 HIS 58 HB2 -0.00 0.07 0.06 -0.04 3.26 3.35 3icyA1 HIS 58 HB3 -0.01 0.00 0.10 -0.04 3.20 3.25 3icyA1 HIS 58 HD2 -0.01 -0.00 0.02 -0.04 6.97 6.93 3icyA1 HIS 58 HE1 0.01 0.01 0.02 -0.04 7.75 7.75 3icyA1 LEU 60 HA -0.08 -0.10 0.32 -0.75 4.35 3.73 3icyA1 LEU 60 HB2 -0.25 0.09 0.12 -0.04 1.64 1.56 3icyA1 LEU 60 HB3 -0.31 0.08 0.11 -0.04 1.64 1.48 3icyA1 LEU 60 HG -0.28 -0.08 -0.02 -0.04 1.64 1.22 3icyA1 LEU 60 HD13 -0.73 0.01 -0.05 -0.04 0.93 0.11 3icyA1 LEU 60 HD23 -0.95 -0.01 -0.27 -0.04 0.89 -0.39 3icyA1 SER 61 H -0.19 0.78 -0.41 -0.55 8.46 8.09 3icyA1 SER 61 HA -0.36 -0.03 0.33 -0.75 4.49 3.67 3icyA1 SER 61 HB2 -0.12 -0.08 0.04 -0.04 3.95 3.75 3icyA1 SER 61 HB3 -0.21 0.05 0.07 -0.04 3.93 3.81 3icyA1 ASN 62 H -0.03 0.60 0.21 -0.55 8.53 8.75 3icyA1 ASN 62 HA 0.00 0.01 0.48 -0.75 4.76 4.51 3icyA1 ASN 62 HB2 0.03 0.18 0.15 -0.04 2.88 3.19 3icyA1 ASN 62 HB3 0.03 -0.01 0.02 -0.04 2.79 2.78 3icyA1 ASN 62 HD21 0.03 -0.01 -0.08 -0.04 7.03 6.93 3icyA1 ASN 62 HD22 0.04 0.01 -0.23 -0.04 7.74 7.52 3icyA1 ALA 63 H 0.03 0.27 -0.20 -0.55 8.40 7.94 3icyA1 ALA 63 HA 0.07 0.03 0.44 -0.75 4.34 4.12 3icyA1 ALA 63 HB3 0.13 0.06 0.06 -0.04 1.41 1.62 3icyA1 TYR 64 H 0.21 0.45 -0.23 -0.55 8.29 8.17 3icyA1 TYR 64 HA -0.06 0.00 0.44 -0.75 4.56 4.18 3icyA1 TYR 64 HB2 -0.06 0.00 0.17 -0.04 3.06 3.13 3icyA1 TYR 64 HB3 -0.07 0.00 -0.01 -0.04 2.98 2.85 3icyA1 TYR 64 HD2 -0.03 -0.07 -0.11 -0.04 7.15 6.90 3icyA1 TYR 64 HE2 -0.02 -0.02 -0.09 -0.04 6.85 6.68 3icyA1 SER 65 H 0.05 0.49 -0.13 -0.55 8.46 8.32 3icyA1 SER 65 HA -0.07 0.02 0.39 -0.75 4.49 4.08 3icyA1 SER 65 HB2 -0.01 0.06 0.16 -0.04 3.95 4.12 3icyA1 SER 65 HB3 -0.02 0.09 0.08 -0.04 3.93 4.05 3icyA1 LYS 66 H -0.02 0.37 -0.25 -0.55 8.42 7.97 3icyA1 LYS 66 HA -0.12 0.02 0.37 -0.75 4.32 3.84 3icyA1 LYS 66 HB2 -0.03 0.12 0.13 -0.04 1.87 2.04 3icyA1 LYS 66 HB3 -0.13 -0.03 -0.01 -0.04 1.79 1.58 3icyA1 LYS 66 HG2 -0.00 -0.05 0.01 -0.04 1.46 1.38 3icyA1 LYS 66 HG3 0.01 0.28 0.09 -0.04 1.46 1.80 3icyA1 LYS 66 HD2 0.05 -0.04 -0.09 -0.04 1.69 1.57 3icyA1 LYS 66 HD3 0.06 -0.02 -0.03 -0.04 1.68 1.65 3icyA1 LYS 66 HE2 0.09 -0.00 -0.02 -0.04 2.99 3.01 3icyA1 LYS 66 HE3 0.08 -0.03 -0.03 -0.04 2.99 2.97 3icyA1 LEU 67 H -0.10 0.43 -0.14 -0.55 8.37 8.01 3icyA1 LEU 67 HA -0.15 0.13 0.55 -0.75 4.35 4.13 3icyA1 LEU 67 HB2 -0.13 0.03 0.13 -0.04 1.64 1.62 3icyA1 LEU 67 HB3 -0.03 -0.05 0.06 -0.04 1.64 1.58 3icyA1 LEU 67 HG -0.01 0.01 0.01 -0.04 1.64 1.61 3icyA1 LEU 67 HD13 -0.04 -0.02 -0.14 -0.04 0.93 0.69 3icyA1 LEU 67 HD23 0.06 -0.03 -0.04 -0.04 0.89 0.83 3icyA1 ARG 68 H -0.26 0.56 -0.14 -0.55 8.46 8.07 3icyA1 ARG 68 HA -1.35 -0.03 0.38 -0.75 4.34 2.58 3icyA1 ARG 68 HB2 -0.58 -0.01 0.10 -0.04 1.90 1.36 3icyA1 ARG 68 HB3 -0.29 0.10 0.12 -0.04 1.80 1.69 3icyA1 ARG 68 HG2 -0.31 0.02 -0.05 -0.04 1.67 1.29 3icyA1 ARG 68 HG3 -1.08 -0.07 0.10 -0.04 1.67 0.58 3icyA1 ARG 68 HD2 -0.12 -0.04 -0.00 -0.04 3.22 3.02 3icyA1 ARG 68 HD3 -0.22 -0.04 -0.01 -0.04 3.22 2.91 3icyA1 GLU 69 H -0.11 0.31 -0.54 -0.55 8.60 7.71 3icyA1 GLU 69 HA 0.05 0.15 0.85 -0.75 4.29 4.59 3icyA1 GLU 69 HB2 -0.03 -0.08 0.13 -0.04 2.09 2.07 3icyA1 GLU 69 HB3 -0.05 -0.03 -0.00 -0.04 1.99 1.86 3icyA1 GLU 69 HG2 -0.09 0.11 0.06 -0.04 2.34 2.38 3icyA1 GLU 69 HG3 -0.10 0.14 -0.15 -0.04 2.34 2.19 3icyA1 ALA 70 H 0.09 0.44 -0.15 -0.55 8.40 8.23 3icyA1 ALA 70 HA -0.17 0.03 0.57 -0.75 4.34 4.01 3icyA1 ALA 70 HB3 -0.03 0.03 -0.12 -0.04 1.41 1.25 3icyA1 LYS 71 H -0.06 0.11 0.06 -0.55 8.42 7.97 3icyA1 LYS 71 HA 0.41 0.08 0.51 -0.75 4.32 4.57 3icyA1 LYS 71 HB2 0.09 -0.03 0.05 -0.04 1.87 1.94 3icyA1 LYS 71 HB3 0.08 -0.05 0.17 -0.04 1.79 1.95 3icyA1 LYS 71 HG2 0.13 -0.06 -0.11 -0.04 1.46 1.38 3icyA1 LYS 71 HG3 0.23 0.30 -0.03 -0.04 1.46 1.91 3icyA1 LYS 71 HD2 0.23 -0.07 -0.03 -0.04 1.69 1.79 3icyA1 LYS 71 HD3 0.10 -0.06 -0.00 -0.04 1.68 1.67 3icyA1 LYS 71 HE2 0.13 0.38 0.12 -0.04 2.99 3.59 3icyA1 LYS 71 HE3 0.12 -0.10 0.05 -0.04 2.99 3.02 3icyA1 HIS 72 H 0.27 0.23 0.41 -0.55 8.41 8.77 3icyA1 HIS 72 HA 0.04 0.15 0.87 -0.75 4.63 4.94 3icyA1 HIS 72 HB2 0.05 0.01 0.02 -0.04 3.26 3.30 3icyA1 HIS 72 HB3 0.02 -0.00 -0.13 -0.04 3.20 3.05 3icyA1 HIS 72 HD2 0.04 -0.07 -0.89 -0.04 6.97 6.01 3icyA1 HIS 72 HE1 0.02 -0.05 -0.06 -0.04 7.75 7.61 3icyA1 SER 73 H 0.04 0.21 0.20 -0.55 8.46 8.37 3icyA1 SER 73 HA -0.03 0.20 0.70 -0.75 4.49 4.60 3icyA1 SER 73 HB2 0.05 0.09 0.17 -0.04 3.95 4.22 3icyA1 SER 73 HB3 0.06 -0.02 0.12 -0.04 3.93 4.04 3icyA1 LEU 74 H -0.17 0.32 0.22 -0.55 8.37 8.20 3icyA1 LEU 74 HA 0.02 0.16 0.83 -0.75 4.35 4.61 3icyA1 LEU 74 HB2 0.03 0.01 -0.02 -0.04 1.64 1.62 3icyA1 LEU 74 HB3 0.06 0.01 -0.00 -0.04 1.64 1.67 3icyA1 LEU 74 HG 0.14 -0.05 -0.35 -0.04 1.64 1.33 3icyA1 LEU 74 HD13 0.11 0.00 -0.04 -0.04 0.93 0.96 3icyA1 LEU 74 HD23 0.10 0.09 0.07 -0.04 0.89 1.11 3icyA1 THR 75 H 0.06 0.21 0.16 -0.55 8.28 8.16 3icyA1 THR 75 HA 0.09 0.27 1.00 -0.75 4.39 4.99 3icyA1 THR 75 HB 0.10 0.00 0.12 -0.04 4.32 4.50 3icyA1 THR 75 HG23 0.12 -0.02 -0.15 -0.04 1.22 1.13 3icyA1 LEU 76 H 0.13 0.68 0.26 -0.55 8.37 8.90 3icyA1 LEU 76 HA 0.14 0.18 1.05 -0.75 4.35 4.96 3icyA1 LEU 76 HB2 0.29 0.04 0.10 -0.04 1.64 2.03 3icyA1 LEU 76 HB3 0.31 0.05 -0.01 -0.04 1.64 1.95 3icyA1 LEU 76 HG 0.12 -0.06 -0.51 -0.04 1.64 1.16 3icyA1 LEU 76 HD13 0.16 0.03 -0.09 -0.04 0.93 0.99 3icyA1 LEU 76 HD23 0.12 0.01 0.01 -0.04 0.89 0.99 3icyA1 VAL 77 H 0.17 0.24 0.22 -0.55 8.24 8.32 3icyA1 VAL 77 HA 0.02 0.55 1.20 -0.75 4.13 5.15 3icyA1 VAL 77 HB 0.14 -0.03 0.16 -0.04 2.12 2.35 3icyA1 VAL 77 HG13 0.27 -0.01 -0.12 -0.04 0.97 1.07 3icyA1 VAL 77 HG23 0.04 -0.02 -0.13 -0.04 0.95 0.80 3icyA1 TYR 78 H -0.31 0.54 0.38 -0.55 8.29 8.35 3icyA1 TYR 78 HA 0.05 0.11 0.78 -0.75 4.56 4.74 3icyA1 TYR 78 HB2 -0.05 0.02 0.15 -0.04 3.06 3.14 3icyA1 TYR 78 HB3 0.04 0.10 -0.04 -0.04 2.98 3.03 3icyA1 TYR 78 HD2 0.03 0.05 -0.39 -0.04 7.15 6.80 3icyA1 TYR 78 HE2 0.07 0.01 -0.16 -0.04 6.85 6.73 3icyA1 ARG 79 H -0.25 0.10 0.23 -0.55 8.46 7.99 3icyA1 ARG 79 HA -0.51 0.33 1.05 -0.75 4.34 4.45 3icyA1 ARG 79 HB2 -0.50 -0.11 0.11 -0.04 1.90 1.35 3icyA1 ARG 79 HB3 -0.50 0.07 0.07 -0.04 1.80 1.40 3icyA1 ARG 79 HG2 -2.20 0.04 -0.06 -0.04 1.67 -0.59 3icyA1 ARG 79 HG3 -2.45 -0.07 -0.07 -0.04 1.67 -0.97 3icyA1 ARG 79 HD2 -0.74 0.01 -0.02 -0.04 3.22 2.42 3icyA1 ARG 79 HD3 -0.74 0.03 -0.04 -0.04 3.22 2.43 3icyA1 ILE 80 H -0.08 0.49 0.39 -0.55 8.25 8.50 3icyA1 ILE 80 HA 0.06 0.12 0.73 -0.75 4.18 4.34 3icyA1 ILE 80 HB 0.11 0.12 -0.04 -0.04 1.89 2.04 3icyA1 ILE 80 HG12 0.14 0.01 -0.02 -0.04 1.49 1.58 3icyA1 ILE 80 HG13 0.16 -0.09 -0.09 -0.04 1.21 1.15 3icyA1 ILE 80 HG23 0.25 0.03 -0.15 -0.04 0.93 1.02 3icyA1 ILE 80 HD13 0.22 -0.00 -0.17 -0.04 0.88 0.89 3icyA1 VAL 81 H 0.02 0.34 -0.01 -0.55 8.24 8.04 3icyA1 VAL 81 HA -0.02 0.32 0.91 -0.75 4.13 4.60 3icyA1 VAL 81 HB -0.02 0.03 0.02 -0.04 2.12 2.10 3icyA1 VAL 81 HG13 -0.02 0.06 -0.17 -0.04 0.97 0.80 3icyA1 VAL 81 HG23 -0.03 -0.04 -0.18 -0.04 0.95 0.66 3icyA1 THR 82 H 0.02 0.46 0.07 -0.55 8.28 8.27 3icyA1 THR 82 HA 0.05 0.21 0.40 -0.75 4.39 4.29 3icyA1 THR 82 HB 0.07 0.04 0.07 -0.04 4.32 4.46 3icyA1 THR 82 HG23 0.19 0.07 -0.10 -0.04 1.22 1.33 3icyA1 PRO 83 HA 0.01 0.12 0.51 -0.51 4.44 4.57 3icyA1 PRO 83 HB2 0.02 -0.05 0.09 -0.04 2.28 2.30 3icyA1 PRO 83 HB3 0.01 0.05 0.08 -0.04 2.02 2.12 3icyA1 PRO 83 HG2 0.02 0.11 0.09 -0.04 2.03 2.20 3icyA1 PRO 83 HG3 0.01 0.08 0.10 -0.04 2.03 2.18 3icyA1 PRO 83 HD2 0.04 0.07 0.17 -0.04 3.68 3.92 3icyA1 PRO 83 HD3 0.02 0.23 0.13 -0.04 3.65 3.99 3icyA1 GLU 84 H 0.02 0.11 -0.19 -0.55 8.60 8.00 3icyA1 GLU 84 HA 0.01 0.18 0.49 -0.75 4.29 4.22 3icyA1 GLU 84 HB2 0.02 -0.00 0.15 -0.04 2.09 2.22 3icyA1 GLU 84 HB3 0.02 0.04 0.08 -0.04 1.99 2.09 3icyA1 GLU 84 HG2 0.03 0.06 0.02 -0.04 2.34 2.40 3icyA1 GLU 84 HG3 0.03 -0.10 0.07 -0.04 2.34 2.30 3icyA1 GLY 85 H 0.00 0.54 -0.81 -0.55 8.43 7.62 3icyA1 GLY 85 HA2 -0.01 0.08 0.21 -0.51 4.01 3.78 3icyA1 GLY 85 HA3 -0.01 0.03 0.21 -0.51 4.01 3.73 3icyA1 LYS 86 H -0.01 -0.04 -0.57 -0.55 8.42 7.25 3icyA1 LYS 86 HA -0.09 0.10 0.63 -0.75 4.32 4.20 3icyA1 LYS 86 HB2 -0.00 0.05 0.00 -0.04 1.87 1.87 3icyA1 LYS 86 HB3 -0.01 -0.07 -0.01 -0.04 1.79 1.65 3icyA1 LYS 86 HG2 -0.44 -0.01 -0.13 -0.04 1.46 0.84 3icyA1 LYS 86 HG3 -0.23 0.01 0.07 -0.04 1.46 1.28 3icyA1 LYS 86 HD2 0.01 0.02 0.01 -0.04 1.69 1.69 3icyA1 LYS 86 HD3 0.09 -0.02 -0.02 -0.04 1.68 1.69 3icyA1 LYS 86 HE2 0.10 -0.01 -0.01 -0.04 2.99 3.03 3icyA1 LYS 86 HE3 0.28 -0.03 -0.02 -0.04 2.99 3.18 3icyA1 LEU 87 H -0.20 0.15 0.21 -0.55 8.37 7.99 3icyA1 LEU 87 HA -0.16 0.37 1.09 -0.75 4.35 4.90 3icyA1 LEU 87 HB2 -0.08 0.04 0.04 -0.04 1.64 1.59 3icyA1 LEU 87 HB3 -0.10 -0.04 0.13 -0.04 1.64 1.58 3icyA1 LEU 87 HG -0.23 0.06 0.05 -0.04 1.64 1.48 3icyA1 LEU 87 HD13 -0.07 -0.01 -0.04 -0.04 0.93 0.77 3icyA1 LEU 87 HD23 -0.19 -0.02 -0.15 -0.04 0.89 0.48 3icyA1 HIS 88 H -0.10 0.50 0.32 -0.55 8.41 8.59 3icyA1 HIS 88 HA -0.02 0.16 0.94 -0.75 4.63 4.96 3icyA1 HIS 88 HB2 0.03 -0.01 -0.02 -0.04 3.26 3.23 3icyA1 HIS 88 HB3 -0.05 0.03 -0.04 -0.04 3.20 3.09 3icyA1 HIS 88 HD2 0.11 0.03 -0.23 -0.04 6.97 6.84 3icyA1 HIS 88 HE1 0.07 -0.02 -0.05 -0.04 7.75 7.70 3icyA1 TRP 89 H 0.23 0.20 0.21 -0.55 7.97 8.06 3icyA1 TRP 89 HA -0.05 0.17 0.92 -0.75 4.62 4.90 3icyA1 TRP 89 HB2 -0.05 0.06 0.20 -0.04 3.23 3.39 3icyA1 TRP 89 HB3 -0.08 0.00 -0.02 -0.04 3.23 3.10 3icyA1 TRP 89 HD1 -0.04 0.02 -0.04 -0.04 7.22 7.12 3icyA1 TRP 89 HE1 -0.05 0.01 -0.05 -0.04 10.20 10.06 3icyA1 TRP 89 HE3 -0.07 0.05 -0.15 -0.04 7.59 7.37 3icyA1 TRP 89 HZ2 -0.07 0.00 -0.04 -0.04 7.44 7.28 3icyA1 TRP 89 HZ3 -0.02 0.10 -0.24 -0.04 7.13 6.93 3icyA1 TRP 89 HH2 -0.06 0.02 -0.05 -0.04 7.19 7.07 3icyA1 ILE 90 H -0.06 0.80 0.39 -0.55 8.25 8.83 3icyA1 ILE 90 HA -0.07 0.24 1.21 -0.75 4.18 4.81 3icyA1 ILE 90 HB -1.01 -0.01 0.07 -0.04 1.89 0.90 3icyA1 ILE 90 HG12 -0.08 0.01 -0.28 -0.04 1.49 1.10 3icyA1 ILE 90 HG13 0.03 0.02 -0.18 -0.04 1.21 1.04 3icyA1 ILE 90 HG23 -0.10 -0.01 -0.26 -0.04 0.93 0.52 3icyA1 ILE 90 HD13 0.09 0.02 -0.26 -0.04 0.88 0.68 3icyA1 GLU 91 H -0.04 0.57 0.29 -0.55 8.60 8.88 3icyA1 GLU 91 HA -0.01 0.32 1.09 -0.75 4.29 4.93 3icyA1 GLU 91 HB2 0.00 -0.01 0.02 -0.04 2.09 2.06 3icyA1 GLU 91 HB3 0.01 -0.05 0.09 -0.04 1.99 2.00 3icyA1 GLU 91 HG2 0.06 -0.03 -0.19 -0.04 2.34 2.15 3icyA1 GLU 91 HG3 0.04 0.08 -0.03 -0.04 2.34 2.38 3icyA1 ASP 92 H 0.07 0.71 0.27 -0.55 8.40 8.90 3icyA1 ASP 92 HA 0.12 0.19 1.08 -0.75 4.63 5.26 3icyA1 ASP 92 HB2 0.14 -0.02 -0.24 -0.04 2.71 2.56 3icyA1 ASP 92 HB3 0.33 -0.02 0.12 -0.04 2.70 3.09 3icyA1 HIS 93 H 0.18 0.62 0.27 -0.55 8.41 8.94 3icyA1 HIS 93 HA 0.07 0.31 0.92 -0.75 4.63 5.18 3icyA1 HIS 93 HB2 0.04 -0.16 0.08 -0.04 3.26 3.18 3icyA1 HIS 93 HB3 0.04 0.01 0.19 -0.04 3.20 3.40 3icyA1 HIS 93 HD2 0.03 0.03 -0.06 -0.04 6.97 6.93 3icyA1 HIS 93 HE1 0.03 -0.01 -0.08 -0.04 7.75 7.65 3icyA1 ARG 95 HA 0.01 0.01 0.57 -0.75 4.34 4.17 3icyA1 ARG 95 HB2 0.04 -0.00 0.19 -0.04 1.90 2.09 3icyA1 ARG 95 HB3 0.06 0.07 0.02 -0.04 1.80 1.91 3icyA1 ARG 95 HG2 0.10 -0.03 0.07 -0.04 1.67 1.76 3icyA1 ARG 95 HG3 0.02 -0.09 0.01 -0.04 1.67 1.57 3icyA1 ARG 95 HD2 0.10 0.01 -0.02 -0.04 3.22 3.27 3icyA1 ARG 95 HD3 0.20 -0.05 -0.03 -0.04 3.22 3.30 3icyA1 SER 96 H 0.09 0.50 0.38 -0.55 8.46 8.88 3icyA1 SER 96 HA 0.07 0.06 0.66 -0.75 4.49 4.52 3icyA1 SER 96 HB2 0.12 -0.07 0.33 -0.04 3.95 4.29 3icyA1 SER 96 HB3 0.27 -0.28 0.35 -0.04 3.93 4.23 3icyA1 SER 97 H -0.16 0.39 0.33 -0.55 8.46 8.47 3icyA1 SER 97 HA 0.12 0.14 0.80 -0.75 4.49 4.80 3icyA1 SER 97 HB2 -0.04 -0.05 0.02 -0.04 3.95 3.84 3icyA1 SER 97 HB3 -0.05 0.07 -0.21 -0.04 3.93 3.70 3icyA1 PHE 98 H 0.15 0.25 0.14 -0.55 8.34 8.33 3icyA1 PHE 98 HA -0.02 0.14 1.02 -0.75 4.62 5.01 3icyA1 PHE 98 HB2 0.03 -0.06 -0.09 -0.04 3.15 3.00 3icyA1 PHE 98 HB3 0.04 0.00 -0.24 -0.04 3.06 2.82 3icyA1 PHE 98 HD2 0.09 -0.07 -0.74 -0.04 7.28 6.51 3icyA1 PHE 98 HE2 0.11 0.06 -0.32 -0.04 7.38 7.19 3icyA1 PHE 98 HZ 0.03 0.07 -0.47 -0.04 7.32 6.91 3icyA1 SER 99 H 0.08 0.73 0.19 -0.55 8.46 8.90 3icyA1 SER 99 HA 0.02 0.11 0.50 -0.75 4.49 4.37 3icyA1 SER 99 HB2 0.05 -0.13 0.08 -0.04 3.95 3.90 3icyA1 SER 99 HB3 0.02 -0.05 0.12 -0.04 3.93 3.97 3icyA1 ASP 100 H 0.02 0.17 0.17 -0.55 8.40 8.22 3icyA1 ASP 100 HA 0.03 0.12 0.39 -0.75 4.63 4.41 3icyA1 ASP 100 HB2 0.02 -0.04 0.13 -0.04 2.71 2.78 3icyA1 ASP 100 HB3 0.02 0.04 0.03 -0.04 2.70 2.74 3icyA1 ASP 101 H 0.04 -0.06 -0.72 -0.55 8.40 7.12 3icyA1 ASP 101 HA 0.03 0.22 0.58 -0.75 4.63 4.70 3icyA1 ASP 101 HB2 0.04 -0.05 0.00 -0.04 2.71 2.66 3icyA1 ASP 101 HB3 0.03 0.05 0.13 -0.04 2.70 2.86 3icyA1 GLY 102 H 0.07 0.56 -0.30 -0.55 8.43 8.22 3icyA1 GLY 102 HA2 0.04 0.04 0.22 -0.51 4.01 3.80 3icyA1 GLY 102 HA3 0.02 0.08 0.50 -0.51 4.01 4.11 3icyA1 LEU 103 H 0.13 -0.09 -0.32 -0.55 8.37 7.54 3icyA1 LEU 103 HA 0.20 0.17 0.68 -0.75 4.35 4.66 3icyA1 LEU 103 HB2 0.07 -0.19 0.04 -0.04 1.64 1.51 3icyA1 LEU 103 HB3 0.07 0.17 -0.04 -0.04 1.64 1.79 3icyA1 LEU 103 HG 0.05 -0.05 -0.08 -0.04 1.64 1.52 3icyA1 LEU 103 HD13 0.04 0.00 -0.01 -0.04 0.93 0.92 3icyA1 LEU 103 HD23 0.08 0.03 -0.09 -0.04 0.89 0.86 3icyA1 PHE 104 H 0.33 0.16 0.20 -0.55 8.34 8.48 3icyA1 PHE 104 HA -1.05 0.20 0.67 -0.75 4.62 3.68 3icyA1 PHE 104 HB2 -0.04 0.27 0.24 -0.04 3.15 3.58 3icyA1 PHE 104 HB3 -0.07 -0.08 0.22 -0.04 3.06 3.09 3icyA1 PHE 104 HD2 -0.62 0.07 0.06 -0.04 7.28 6.75 3icyA1 PHE 104 HE2 -0.21 0.03 -0.06 -0.04 7.38 7.09 3icyA1 PHE 104 HZ -0.20 -0.03 -0.14 -0.04 7.32 6.92 3icyA1 SER 105 H -0.87 0.77 0.32 -0.55 8.46 8.13 3icyA1 SER 105 HA -0.41 0.18 0.91 -0.75 4.49 4.42 3icyA1 SER 105 HB2 -0.20 -0.01 0.07 -0.04 3.95 3.77 3icyA1 SER 105 HB3 -0.16 -0.10 -0.16 -0.04 3.93 3.47 3icyA1 GLY 106 H -2.31 0.09 -0.01 -0.55 8.43 5.65 3icyA1 GLY 106 HA2 -0.59 -0.01 0.29 -0.51 4.01 3.19 3icyA1 GLY 106 HA3 -0.38 0.21 0.80 -0.51 4.01 4.13 3icyA1 ILE 107 H -0.13 0.16 0.14 -0.55 8.25 7.87 3icyA1 ILE 107 HA -0.06 0.32 0.97 -0.75 4.18 4.66 3icyA1 ILE 107 HB -0.11 -0.07 0.01 -0.04 1.89 1.67 3icyA1 ILE 107 HG12 0.14 0.07 -0.42 -0.04 1.49 1.25 3icyA1 ILE 107 HG13 0.02 -0.07 -0.13 -0.04 1.21 0.98 3icyA1 ILE 107 HG23 -0.09 0.01 -0.35 -0.04 0.93 0.46 3icyA1 ILE 107 HD13 -0.28 0.00 -0.12 -0.04 0.88 0.44 3icyA1 ASP 108 H -0.03 0.79 0.27 -0.55 8.40 8.89 3icyA1 ASP 108 HA -0.02 0.06 0.96 -0.75 4.63 4.88 3icyA1 ASP 108 HB2 0.01 0.09 0.18 -0.04 2.71 2.94 3icyA1 ASP 108 HB3 0.01 -0.02 0.01 -0.04 2.70 2.66 3icyA1 GLY 109 H 0.01 0.12 0.17 -0.55 8.43 8.19 3icyA1 GLY 109 HA2 0.07 0.49 1.31 -0.51 4.01 5.37 3icyA1 GLY 109 HA3 0.05 -0.08 0.19 -0.51 4.01 3.65 3icyA1 ILE 110 H 0.13 0.63 0.22 -0.55 8.25 8.69 3icyA1 ILE 110 HA 0.06 0.14 0.70 -0.75 4.18 4.33 3icyA1 ILE 110 HB 0.09 -0.13 0.06 -0.04 1.89 1.87 3icyA1 ILE 110 HG12 0.04 0.06 -0.03 -0.04 1.49 1.52 3icyA1 ILE 110 HG13 0.09 0.02 -0.56 -0.04 1.21 0.72 3icyA1 ILE 110 HG23 0.04 0.00 -0.10 -0.04 0.93 0.84 3icyA1 ILE 110 HD13 0.02 -0.02 -0.06 -0.04 0.88 0.78 3icyA1 LEU 111 H 0.08 0.23 0.14 -0.55 8.37 8.27 3icyA1 LEU 111 HA 0.09 0.29 1.29 -0.75 4.35 5.27 3icyA1 LEU 111 HB2 0.11 0.08 0.07 -0.04 1.64 1.86 3icyA1 LEU 111 HB3 0.12 -0.05 -0.11 -0.04 1.64 1.56 3icyA1 LEU 111 HG 0.19 -0.01 -0.33 -0.04 1.64 1.45 3icyA1 LEU 111 HD13 0.15 -0.00 -0.12 -0.04 0.93 0.91 3icyA1 LEU 111 HD23 0.08 -0.01 0.03 -0.04 0.89 0.95 3icyA1 CYS 112 H 0.06 0.69 0.39 -0.55 8.50 9.09 3icyA1 CYS 112 HA 0.16 0.13 0.73 -0.75 4.58 4.84 3icyA1 CYS 112 HB2 0.03 -0.00 0.16 -0.04 2.97 3.12 3icyA1 CYS 112 HB3 0.05 0.02 -0.12 -0.04 2.97 2.88 3icyA1 GLU 113 H -0.21 0.11 0.17 -0.55 8.60 8.12 3icyA1 GLU 113 HA -0.28 0.28 0.89 -0.75 4.29 4.42 3icyA1 GLU 113 HB2 -1.71 -0.07 0.09 -0.04 2.09 0.36 3icyA1 GLU 113 HB3 -0.48 -0.03 0.02 -0.04 1.99 1.46 3icyA1 GLU 113 HG2 -0.21 0.14 0.08 -0.04 2.34 2.32 3icyA1 GLU 113 HG3 -0.58 -0.00 0.04 -0.04 2.34 1.77 3icyA1 VAL 114 H -0.03 0.60 0.28 -0.55 8.24 8.54 3icyA1 VAL 114 HA -0.05 0.10 0.80 -0.75 4.13 4.23 3icyA1 VAL 114 HB 0.07 -0.03 0.04 -0.04 2.12 2.16 3icyA1 VAL 114 HG13 -0.09 0.00 -0.11 -0.04 0.97 0.73 3icyA1 VAL 114 HG23 -0.01 -0.00 -0.19 -0.04 0.95 0.71 3icyA1 THR 115 H -0.04 0.24 0.05 -0.55 8.28 7.98 3icyA1 THR 115 HA -0.03 0.11 0.10 -0.75 4.39 3.82 3icyA1 THR 115 HB -0.00 0.13 0.18 -0.04 4.32 4.58 3icyA1 THR 115 HG23 -0.05 -0.01 -0.37 -0.04 1.22 0.75