============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. TYR 11 0.840 26.323 -28.040 20.530 -99.200 -91.000 TYR 15 0.840 23.389 -23.986 22.871 -99.200 -91.000 HIS 18 0.900 15.167 -21.858 30.755 -99.200 -91.000 HIS 19 0.900 16.291 -19.507 36.907 -99.200 -91.000 TYR 25 0.840 23.632 -12.414 31.010 -99.200 -91.000 TYR 56 0.840 24.841 -7.185 22.635 -99.200 -91.000 PHE 74 1.000 30.127 -6.625 19.886 -99.200 -91.000 TYR 77 0.840 28.174 -17.028 27.052 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3i3uA1 ASN 2 HA 0.00 -0.05 0.19 -0.75 4.76 4.15 3i3uA1 ASN 2 HB2 0.01 0.05 -0.01 -0.04 2.88 2.89 3i3uA1 ASN 2 HB3 0.00 -0.06 0.12 -0.04 2.79 2.81 3i3uA1 ASN 2 HD21 0.00 0.04 0.02 -0.04 7.03 7.05 3i3uA1 ASN 2 HD22 0.00 0.02 0.01 -0.04 7.74 7.73 3i3uA1 ASP 3 H 0.01 0.30 0.12 -0.55 8.40 8.28 3i3uA1 ASP 3 HA 0.01 0.08 0.42 -0.75 4.63 4.38 3i3uA1 ASP 3 HB2 0.01 -0.01 0.11 -0.04 2.71 2.78 3i3uA1 ASP 3 HB3 0.01 0.04 0.05 -0.04 2.70 2.76 3i3uA1 LYS 4 H 0.01 0.13 -0.17 -0.55 8.42 7.84 3i3uA1 LYS 4 HA 0.01 0.13 0.48 -0.75 4.32 4.19 3i3uA1 LYS 4 HB2 0.01 -0.01 0.06 -0.04 1.87 1.88 3i3uA1 LYS 4 HB3 0.01 0.05 -0.02 -0.04 1.79 1.78 3i3uA1 LYS 4 HG2 0.01 0.04 0.01 -0.04 1.46 1.48 3i3uA1 LYS 4 HG3 0.01 -0.02 0.02 -0.04 1.46 1.43 3i3uA1 LYS 4 HD2 0.00 0.01 0.00 -0.04 1.69 1.66 3i3uA1 LYS 4 HD3 0.01 0.02 -0.00 -0.04 1.68 1.66 3i3uA1 LYS 4 HE2 0.01 -0.00 -0.00 -0.04 2.99 2.95 3i3uA1 LYS 4 HE3 0.01 0.02 -0.00 -0.04 2.99 2.97 3i3uA1 LYS 5 H 0.01 0.12 -0.26 -0.55 8.42 7.74 3i3uA1 LYS 5 HA 0.00 0.08 0.47 -0.75 4.32 4.12 3i3uA1 LYS 5 HB2 0.00 0.10 0.16 -0.04 1.87 2.09 3i3uA1 LYS 5 HB3 0.00 0.02 0.01 -0.04 1.79 1.78 3i3uA1 LYS 5 HG2 -0.00 0.02 0.02 -0.04 1.46 1.46 3i3uA1 LYS 5 HG3 0.00 -0.07 0.05 -0.04 1.46 1.39 3i3uA1 LYS 5 HD2 0.00 0.02 0.05 -0.04 1.69 1.72 3i3uA1 LYS 5 HD3 -0.00 0.02 0.02 -0.04 1.68 1.67 3i3uA1 LYS 5 HE2 -0.00 -0.00 0.01 -0.04 2.99 2.95 3i3uA1 LYS 5 HE3 -0.00 0.00 0.02 -0.04 2.99 2.98 3i3uA1 ILE 6 H 0.01 0.68 0.03 -0.55 8.25 8.42 3i3uA1 ILE 6 HA 0.02 0.01 0.43 -0.75 4.18 3.89 3i3uA1 ILE 6 HB 0.01 0.07 0.12 -0.04 1.89 2.06 3i3uA1 ILE 6 HG12 0.01 -0.02 0.03 -0.04 1.49 1.47 3i3uA1 ILE 6 HG13 0.01 -0.01 0.08 -0.04 1.21 1.25 3i3uA1 ILE 6 HG23 0.02 -0.00 -0.08 -0.04 0.93 0.83 3i3uA1 ILE 6 HD13 0.01 -0.01 -0.09 -0.04 0.88 0.74 3i3uA1 GLU 7 H 0.02 0.44 -0.36 -0.55 8.60 8.16 3i3uA1 GLU 7 HA 0.03 0.04 0.45 -0.75 4.29 4.05 3i3uA1 GLU 7 HB2 0.02 0.15 0.16 -0.04 2.09 2.38 3i3uA1 GLU 7 HB3 0.02 0.04 0.11 -0.04 1.99 2.12 3i3uA1 GLU 7 HG2 0.02 -0.02 0.01 -0.04 2.34 2.30 3i3uA1 GLU 7 HG3 0.02 -0.00 -0.05 -0.04 2.34 2.27 3i3uA1 LEU 8 H 0.03 0.40 -0.21 -0.55 8.37 8.05 3i3uA1 LEU 8 HA 0.06 0.07 0.59 -0.75 4.35 4.32 3i3uA1 LEU 8 HB2 0.03 0.00 0.13 -0.04 1.64 1.75 3i3uA1 LEU 8 HB3 0.02 0.07 0.25 -0.04 1.64 1.94 3i3uA1 LEU 8 HG 0.01 -0.01 -0.24 -0.04 1.64 1.36 3i3uA1 LEU 8 HD13 0.08 -0.01 0.05 -0.04 0.93 1.00 3i3uA1 LEU 8 HD23 -0.01 -0.01 -0.00 -0.04 0.89 0.82 3i3uA1 LEU 9 H 0.04 0.75 0.05 -0.55 8.37 8.66 3i3uA1 LEU 9 HA 0.09 0.01 0.42 -0.75 4.35 4.12 3i3uA1 LEU 9 HB2 0.04 0.04 0.12 -0.04 1.64 1.79 3i3uA1 LEU 9 HB3 0.05 -0.03 0.03 -0.04 1.64 1.65 3i3uA1 LEU 9 HG 0.01 0.13 0.09 -0.04 1.64 1.82 3i3uA1 LEU 9 HD13 0.01 -0.03 -0.09 -0.04 0.93 0.77 3i3uA1 LEU 9 HD23 -0.03 -0.01 -0.00 -0.04 0.89 0.80 3i3uA1 THR 10 H 0.06 0.56 -0.19 -0.55 8.28 8.16 3i3uA1 THR 10 HA 0.07 0.01 0.40 -0.75 4.39 4.12 3i3uA1 THR 10 HB 0.05 0.04 0.17 -0.04 4.32 4.54 3i3uA1 THR 10 HG23 0.04 -0.01 -0.08 -0.04 1.22 1.13 3i3uA1 THR 11 H 0.07 0.44 -0.14 -0.55 8.28 8.09 3i3uA1 THR 11 HA 0.05 0.06 0.43 -0.75 4.39 4.18 3i3uA1 THR 11 HB 0.07 0.07 0.16 -0.04 4.32 4.57 3i3uA1 THR 11 HG23 0.02 -0.01 -0.07 -0.04 1.22 1.12 3i3uA1 TYR 12 H 0.20 0.59 -0.18 -0.55 8.29 8.35 3i3uA1 TYR 12 HA 0.05 0.01 0.42 -0.75 4.56 4.29 3i3uA1 TYR 12 HB2 0.06 0.11 0.14 -0.04 3.06 3.32 3i3uA1 TYR 12 HB3 0.08 0.02 0.15 -0.04 2.98 3.19 3i3uA1 TYR 12 HD2 0.11 0.01 -0.09 -0.04 7.15 7.14 3i3uA1 TYR 12 HE2 0.12 -0.03 -0.03 -0.04 6.85 6.87 3i3uA1 LEU 13 H 0.23 0.61 -0.09 -0.55 8.37 8.57 3i3uA1 LEU 13 HA 0.29 -0.02 0.50 -0.75 4.35 4.37 3i3uA1 LEU 13 HB2 0.13 0.15 0.14 -0.04 1.64 2.01 3i3uA1 LEU 13 HB3 0.13 -0.07 0.09 -0.04 1.64 1.74 3i3uA1 LEU 13 HG 0.26 0.01 0.10 -0.04 1.64 1.97 3i3uA1 LEU 13 HD13 0.08 -0.02 -0.02 -0.04 0.93 0.93 3i3uA1 LEU 13 HD23 0.14 -0.03 0.01 -0.04 0.89 0.98 3i3uA1 SER 14 H 0.08 0.33 -0.43 -0.55 8.46 7.90 3i3uA1 SER 14 HA 0.14 0.04 0.46 -0.75 4.49 4.37 3i3uA1 SER 14 HB2 0.09 -0.06 0.14 -0.04 3.95 4.07 3i3uA1 SER 14 HB3 0.07 0.05 0.13 -0.04 3.93 4.13 3i3uA1 LEU 15 H -0.02 0.29 -0.61 -0.55 8.37 7.48 3i3uA1 LEU 15 HA -0.15 0.12 0.57 -0.75 4.35 4.13 3i3uA1 LEU 15 HB2 -0.64 0.06 0.06 -0.04 1.64 1.07 3i3uA1 LEU 15 HB3 -0.43 -0.14 0.10 -0.04 1.64 1.13 3i3uA1 LEU 15 HG -0.18 0.26 0.17 -0.04 1.64 1.85 3i3uA1 LEU 15 HD13 -0.46 -0.04 0.05 -0.04 0.93 0.43 3i3uA1 LEU 15 HD23 -0.15 -0.03 -0.03 -0.04 0.89 0.64 3i3uA1 TYR 16 H 0.21 0.38 -0.17 -0.55 8.29 8.16 3i3uA1 TYR 16 HA 0.08 0.17 1.21 -0.75 4.56 5.27 3i3uA1 TYR 16 HB2 0.02 0.01 0.05 -0.04 3.06 3.10 3i3uA1 TYR 16 HB3 0.02 -0.07 0.05 -0.04 2.98 2.95 3i3uA1 TYR 16 HD2 -0.04 0.11 -0.18 -0.04 7.15 7.00 3i3uA1 TYR 16 HE2 -0.31 0.00 -0.08 -0.04 6.85 6.42 3i3uA1 ILE 17 H 0.16 0.54 0.23 -0.55 8.25 8.64 3i3uA1 ILE 17 HA -0.13 0.17 0.80 -0.75 4.18 4.26 3i3uA1 ILE 17 HB -0.36 0.11 -0.18 -0.04 1.89 1.43 3i3uA1 ILE 17 HG12 -0.29 0.03 -0.25 -0.04 1.49 0.94 3i3uA1 ILE 17 HG13 -0.32 -0.05 0.03 -0.04 1.21 0.82 3i3uA1 ILE 17 HG23 -0.07 0.01 -0.28 -0.04 0.93 0.55 3i3uA1 ILE 17 HD13 -0.78 0.02 -0.15 -0.04 0.88 -0.08 3i3uA1 ASP 18 H -0.10 0.20 0.11 -0.55 8.40 8.07 3i3uA1 ASP 18 HA -0.06 0.03 0.46 -0.75 4.63 4.31 3i3uA1 ASP 18 HB2 -0.07 0.14 0.17 -0.04 2.71 2.91 3i3uA1 ASP 18 HB3 -0.09 -0.07 0.14 -0.04 2.70 2.64 3i3uA1 HIS 19 H -0.06 0.16 0.26 -0.55 8.41 8.22 3i3uA1 HIS 19 HA -0.03 0.14 0.46 -0.75 4.63 4.45 3i3uA1 HIS 19 HB2 0.00 0.06 0.10 -0.04 3.26 3.39 3i3uA1 HIS 19 HB3 0.00 0.19 0.14 -0.04 3.20 3.49 3i3uA1 HIS 19 HD2 -0.00 -0.03 0.08 -0.04 6.97 6.97 3i3uA1 HIS 19 HE1 0.04 0.03 -0.05 -0.04 7.75 7.73 3i3uA1 HIS 20 H -0.51 0.01 -0.21 -0.55 8.41 7.16 3i3uA1 HIS 20 HA -0.07 0.15 0.51 -0.75 4.63 4.46 3i3uA1 HIS 20 HB2 -0.31 0.02 0.05 -0.04 3.26 2.99 3i3uA1 HIS 20 HB3 -0.29 -0.05 0.04 -0.04 3.20 2.85 3i3uA1 HIS 20 HD2 -0.07 -0.01 -0.15 -0.04 6.97 6.70 3i3uA1 HIS 20 HE1 -0.01 0.03 -0.01 -0.04 7.75 7.71 3i3uA1 THR 21 H -0.13 0.11 -0.39 -0.55 8.28 7.32 3i3uA1 THR 21 HA -0.18 0.10 0.46 -0.75 4.39 4.02 3i3uA1 THR 21 HB -0.17 0.16 0.06 -0.04 4.32 4.34 3i3uA1 THR 21 HG23 0.00 0.02 -0.07 -0.04 1.22 1.14 3i3uA1 VAL 22 H -0.13 0.22 -0.25 -0.55 8.24 7.53 3i3uA1 VAL 22 HA -0.11 0.12 0.40 -0.75 4.13 3.79 3i3uA1 VAL 22 HB -0.04 0.01 0.09 -0.04 2.12 2.14 3i3uA1 VAL 22 HG13 -0.04 0.01 -0.11 -0.04 0.97 0.79 3i3uA1 VAL 22 HG23 -0.21 0.05 -0.05 -0.04 0.95 0.70 3i3uA1 LEU 23 H -0.03 0.26 -0.09 -0.55 8.37 7.97 3i3uA1 LEU 23 HA -0.01 0.08 0.29 -0.75 4.35 3.96 3i3uA1 LEU 23 HB2 -0.01 -0.01 0.10 -0.04 1.64 1.68 3i3uA1 LEU 23 HB3 -0.01 0.00 -0.04 -0.04 1.64 1.55 3i3uA1 LEU 23 HG 0.02 0.04 0.03 -0.04 1.64 1.69 3i3uA1 LEU 23 HD13 0.06 -0.02 0.07 -0.04 0.93 1.00 3i3uA1 LEU 23 HD23 0.04 -0.02 0.00 -0.04 0.89 0.87 3i3uA1 ALA 24 H -0.16 0.18 -0.60 -0.55 8.40 7.28 3i3uA1 ALA 24 HA -0.11 -0.04 0.35 -0.75 4.34 3.79 3i3uA1 ALA 24 HB3 -0.22 0.04 0.10 -0.04 1.41 1.30 3i3uA1 ASP 25 H 0.01 0.42 -0.14 -0.55 8.40 8.14 3i3uA1 ASP 25 HA 0.00 -0.06 0.16 -0.75 4.63 3.98 3i3uA1 ASP 25 HB2 0.17 -0.06 0.12 -0.04 2.71 2.90 3i3uA1 ASP 25 HB3 0.17 0.20 0.28 -0.04 2.70 3.30 3i3uA1 TYR 33 HA -0.10 0.26 0.38 -0.75 4.56 4.35 3i3uA1 TYR 33 HB2 -0.05 -0.00 0.15 -0.04 3.06 3.12 3i3uA1 TYR 33 HB3 -0.04 -0.08 -0.08 -0.04 2.98 2.73 3i3uA1 TYR 33 HD2 -0.03 0.12 0.01 -0.04 7.15 7.22 3i3uA1 TYR 33 HE2 -0.04 0.01 -0.08 -0.04 6.85 6.70 3i3uA1 VAL 34 H -0.13 0.41 0.11 -0.55 8.24 8.08 3i3uA1 VAL 34 HA -0.06 0.19 0.90 -0.75 4.13 4.41 3i3uA1 VAL 34 HB -0.78 -0.08 0.11 -0.04 2.12 1.33 3i3uA1 VAL 34 HG13 -0.03 0.03 -0.04 -0.04 0.97 0.89 3i3uA1 VAL 34 HG23 -0.25 0.00 -0.14 -0.04 0.95 0.52 3i3uA1 VAL 35 H 0.01 0.20 0.04 -0.55 8.24 7.94 3i3uA1 VAL 35 HA 0.04 0.13 0.51 -0.75 4.13 4.06 3i3uA1 VAL 35 HB 0.02 -0.00 0.06 -0.04 2.12 2.16 3i3uA1 VAL 35 HG13 0.02 -0.02 -0.03 -0.04 0.97 0.89 3i3uA1 VAL 35 HG23 0.01 0.03 0.01 -0.04 0.95 0.95 3i3uA1 LEU 36 H 0.05 0.37 0.33 -0.55 8.37 8.57 3i3uA1 LEU 36 HA 0.05 0.24 0.86 -0.75 4.35 4.75 3i3uA1 LEU 36 HB2 0.06 -0.06 0.05 -0.04 1.64 1.65 3i3uA1 LEU 36 HB3 0.02 -0.07 -0.07 -0.04 1.64 1.48 3i3uA1 LEU 36 HG 0.28 0.18 -0.29 -0.04 1.64 1.76 3i3uA1 LEU 36 HD13 -0.06 -0.02 -0.14 -0.04 0.93 0.67 3i3uA1 LEU 36 HD23 0.09 0.03 -0.01 -0.04 0.89 0.96 3i3uA1 ASP 37 H 0.02 0.33 0.03 -0.55 8.40 8.23 3i3uA1 ASP 37 HA 0.01 0.02 0.52 -0.75 4.63 4.42 3i3uA1 ASP 37 HB2 0.01 0.05 -0.02 -0.04 2.71 2.71 3i3uA1 ASP 37 HB3 0.01 0.00 0.02 -0.04 2.70 2.69 3i3uA1 VAL 38 H 0.01 0.26 0.28 -0.55 8.24 8.24 3i3uA1 VAL 38 HA -0.01 0.24 0.48 -0.75 4.13 4.10 3i3uA1 VAL 38 HB -0.01 -0.14 0.09 -0.04 2.12 2.02 3i3uA1 VAL 38 HG13 -0.01 0.13 -0.08 -0.04 0.97 0.96 3i3uA1 VAL 38 HG23 0.00 -0.01 -0.03 -0.04 0.95 0.87 3i3uA1 ARG 39 H 0.00 0.13 -0.54 -0.55 8.46 7.50 3i3uA1 ARG 39 HA 0.00 -0.02 0.56 -0.75 4.34 4.13 3i3uA1 ARG 39 HB2 0.00 0.09 0.04 -0.04 1.90 1.99 3i3uA1 ARG 39 HB3 0.00 -0.07 0.05 -0.04 1.80 1.74 3i3uA1 ARG 39 HG2 0.01 0.02 0.03 -0.04 1.67 1.68 3i3uA1 ARG 39 HG3 0.01 -0.10 0.00 -0.04 1.67 1.54 3i3uA1 ARG 39 HD2 0.01 0.05 0.03 -0.04 3.22 3.27 3i3uA1 ARG 39 HD3 0.01 0.03 0.06 -0.04 3.22 3.28 3i3uA1 ASN 40 H 0.00 0.09 0.24 -0.55 8.53 8.31 3i3uA1 ASN 40 HA -0.00 0.17 0.58 -0.75 4.76 4.75 3i3uA1 ASN 40 HB2 -0.00 -0.01 0.11 -0.04 2.88 2.94 3i3uA1 ASN 40 HB3 -0.00 0.09 0.08 -0.04 2.79 2.91 3i3uA1 ASN 40 HD21 -0.00 -0.06 0.14 -0.04 7.03 7.07 3i3uA1 ASN 40 HD22 -0.00 0.03 0.14 -0.04 7.74 7.86 3i3uA1 ALA 41 H 0.00 -0.05 -0.11 -0.55 8.40 7.69 3i3uA1 ALA 41 HA 0.00 0.11 0.15 -0.75 4.34 3.85 3i3uA1 ALA 41 HB3 0.00 0.01 0.05 -0.04 1.41 1.43 3i3uA1 LYS 51 HA 0.01 -0.12 0.19 -0.75 4.32 3.64 3i3uA1 LYS 51 HB2 0.01 -0.03 0.03 -0.04 1.87 1.83 3i3uA1 LYS 51 HB3 0.01 0.03 -0.01 -0.04 1.79 1.78 3i3uA1 LYS 51 HG2 0.01 0.01 -0.05 -0.04 1.46 1.38 3i3uA1 LYS 51 HG3 0.01 0.07 -0.24 -0.04 1.46 1.26 3i3uA1 LYS 51 HD2 0.00 -0.10 0.06 -0.04 1.69 1.62 3i3uA1 LYS 51 HD3 0.00 -0.00 0.01 -0.04 1.68 1.65 3i3uA1 LYS 51 HE2 0.00 -0.01 0.01 -0.04 2.99 2.96 3i3uA1 LYS 51 HE3 0.00 0.02 -0.01 -0.04 2.99 2.97 3i3uA1 GLY 52 H 0.01 0.04 0.07 -0.55 8.43 8.00 3i3uA1 GLY 52 HA2 0.01 -0.01 0.35 -0.51 4.01 3.85 3i3uA1 GLY 52 HA3 0.01 0.05 0.39 -0.51 4.01 3.95 3i3uA1 ALA 53 H 0.01 -0.04 -0.17 -0.55 8.40 7.65 3i3uA1 ALA 53 HA 0.01 0.27 0.75 -0.75 4.34 4.62 3i3uA1 ALA 53 HB3 0.02 -0.01 -0.13 -0.04 1.41 1.24 3i3uA1 ILE 54 H 0.02 0.17 0.01 -0.55 8.25 7.90 3i3uA1 ILE 54 HA 0.02 0.12 0.79 -0.75 4.18 4.35 3i3uA1 ILE 54 HB 0.05 0.10 0.10 -0.04 1.89 2.09 3i3uA1 ILE 54 HG12 0.02 0.03 -0.06 -0.04 1.49 1.44 3i3uA1 ILE 54 HG13 0.02 -0.09 -0.73 -0.04 1.21 0.37 3i3uA1 ILE 54 HG23 0.03 0.01 -0.12 -0.04 0.93 0.80 3i3uA1 ILE 54 HD13 0.04 0.02 -0.07 -0.04 0.88 0.82 3i3uA1 ALA 55 H 0.01 0.17 0.02 -0.55 8.40 8.05 3i3uA1 ALA 55 HA 0.01 0.18 0.36 -0.75 4.34 4.13 3i3uA1 ALA 55 HB3 0.00 0.01 0.03 -0.04 1.41 1.42 3i3uA1 PRO 57 HA -0.01 -0.02 -0.02 -0.51 4.44 3.88 3i3uA1 PRO 57 HB2 -0.01 -0.13 -0.10 -0.04 2.28 2.00 3i3uA1 PRO 57 HB3 -0.01 -0.08 -0.07 -0.04 2.02 1.82 3i3uA1 PRO 57 HG2 -0.01 0.02 -0.13 -0.04 2.03 1.87 3i3uA1 PRO 57 HG3 -0.00 0.18 -0.12 -0.04 2.03 2.04 3i3uA1 PRO 57 HD2 -0.01 0.03 0.28 -0.04 3.68 3.94 3i3uA1 PRO 57 HD3 -0.01 -0.07 -4.95 -0.04 3.65 -1.41 3i3uA1 ALA 58 H -0.01 0.28 0.12 -0.55 8.40 8.25 3i3uA1 ALA 58 HA -0.03 0.14 0.52 -0.75 4.34 4.22 3i3uA1 ALA 58 HB3 -0.01 0.01 0.16 -0.04 1.41 1.52 3i3uA1 LYS 59 H -0.01 0.09 0.02 -0.55 8.42 7.97 3i3uA1 LYS 59 HA -0.01 0.08 0.33 -0.75 4.32 3.96 3i3uA1 LYS 59 HB2 -0.01 0.06 0.10 -0.04 1.87 1.98 3i3uA1 LYS 59 HB3 -0.01 -0.04 0.12 -0.04 1.79 1.83 3i3uA1 LYS 59 HG2 -0.01 -0.12 -0.06 -0.04 1.46 1.23 3i3uA1 LYS 59 HG3 -0.01 0.09 -0.30 -0.04 1.46 1.20 3i3uA1 LYS 59 HD2 -0.00 0.03 -0.02 -0.04 1.69 1.66 3i3uA1 LYS 59 HD3 -0.00 -0.05 0.02 -0.04 1.68 1.60 3i3uA1 LYS 59 HE2 -0.00 0.04 -0.04 -0.04 2.99 2.95 3i3uA1 LYS 59 HE3 -0.00 0.03 -0.00 -0.04 2.99 2.98 3i3uA1 ASP 60 H -0.02 0.10 -1.00 -0.55 8.40 6.93 3i3uA1 ASP 60 HA -0.02 0.17 0.94 -0.75 4.63 4.97 3i3uA1 ASP 60 HB2 -0.02 0.11 -0.06 -0.04 2.71 2.71 3i3uA1 ASP 60 HB3 -0.01 -0.00 0.07 -0.04 2.70 2.72 3i3uA1 LEU 61 H -0.03 0.41 0.03 -0.55 8.37 8.23 3i3uA1 LEU 61 HA -0.06 0.09 0.33 -0.75 4.35 3.95 3i3uA1 LEU 61 HB2 -0.05 0.08 0.12 -0.04 1.64 1.75 3i3uA1 LEU 61 HB3 -0.05 0.01 0.21 -0.04 1.64 1.77 3i3uA1 LEU 61 HG -0.10 0.01 -0.31 -0.04 1.64 1.20 3i3uA1 LEU 61 HD13 -0.16 0.00 -0.10 -0.04 0.93 0.64 3i3uA1 LEU 61 HD23 -0.08 -0.01 0.02 -0.04 0.89 0.77 3i3uA1 ALA 62 H -0.03 0.16 -0.16 -0.55 8.40 7.82 3i3uA1 ALA 62 HA -0.03 0.11 0.36 -0.75 4.34 4.02 3i3uA1 ALA 62 HB3 -0.02 0.01 0.03 -0.04 1.41 1.38 3i3uA1 THR 63 H -0.02 0.10 -0.24 -0.55 8.28 7.57 3i3uA1 THR 63 HA -0.01 0.05 0.40 -0.75 4.39 4.07 3i3uA1 THR 63 HB -0.01 0.12 0.07 -0.04 4.32 4.46 3i3uA1 THR 63 HG23 -0.01 -0.01 -0.01 -0.04 1.22 1.15 3i3uA1 ARG 64 H -0.03 0.44 -0.32 -0.55 8.46 8.00 3i3uA1 ARG 64 HA -0.02 0.06 0.69 -0.75 4.34 4.31 3i3uA1 ARG 64 HB2 -0.04 0.09 0.02 -0.04 1.90 1.92 3i3uA1 ARG 64 HB3 -0.03 -0.07 0.12 -0.04 1.80 1.78 3i3uA1 ARG 64 HG2 -0.01 -0.05 -0.03 -0.04 1.67 1.53 3i3uA1 ARG 64 HG3 -0.02 -0.02 -0.03 -0.04 1.67 1.56 3i3uA1 ARG 64 HD2 -0.01 -0.10 -0.03 -0.04 3.22 3.04 3i3uA1 ARG 64 HD3 -0.02 0.04 -0.16 -0.04 3.22 3.03 3i3uA1 ILE 65 H -0.03 0.38 -0.55 -0.55 8.25 7.50 3i3uA1 ILE 65 HA -0.14 0.02 0.31 -0.75 4.18 3.61 3i3uA1 ILE 65 HB -0.03 0.06 0.19 -0.04 1.89 2.07 3i3uA1 ILE 65 HG12 0.14 0.02 -0.10 -0.04 1.49 1.52 3i3uA1 ILE 65 HG13 -0.07 -0.04 0.02 -0.04 1.21 1.08 3i3uA1 ILE 65 HG23 0.02 -0.00 -0.05 -0.04 0.93 0.85 3i3uA1 ILE 65 HD13 0.15 -0.02 -0.01 -0.04 0.88 0.96 3i3uA1 GLY 66 H -0.00 0.11 -0.36 -0.55 8.43 7.64 3i3uA1 GLY 66 HA2 0.05 0.06 0.34 -0.51 4.01 3.95 3i3uA1 GLY 66 HA3 0.02 -0.03 0.26 -0.51 4.01 3.74 3i3uA1 GLU 67 H -0.01 0.11 -0.15 -0.55 8.60 8.00 3i3uA1 GLU 67 HA 0.02 -0.05 0.27 -0.75 4.29 3.79 3i3uA1 GLU 67 HB2 -0.02 0.10 -0.03 -0.04 2.09 2.10 3i3uA1 GLU 67 HB3 0.01 -0.06 0.03 -0.04 1.99 1.93 3i3uA1 GLU 67 HG2 0.00 -0.06 0.05 -0.04 2.34 2.29 3i3uA1 GLU 67 HG3 -0.01 -0.01 0.10 -0.04 2.34 2.38 3i3uA1 LEU 68 H -0.07 0.27 -0.67 -0.55 8.37 7.35 3i3uA1 LEU 68 HA -0.01 -0.11 0.34 -0.75 4.35 3.83 3i3uA1 LEU 68 HB2 -0.29 0.19 0.08 -0.04 1.64 1.58 3i3uA1 LEU 68 HB3 -1.01 -0.09 -0.08 -0.04 1.64 0.42 3i3uA1 LEU 68 HG -0.31 0.07 0.01 -0.04 1.64 1.37 3i3uA1 LEU 68 HD13 -0.82 -0.02 -0.02 -0.04 0.93 0.03 3i3uA1 LEU 68 HD23 -0.78 -0.03 -0.09 -0.04 0.89 -0.06 3i3uA1 ASP 69 H 0.40 0.07 0.17 -0.55 8.40 8.49 3i3uA1 ASP 69 HA 0.19 0.26 0.78 -0.75 4.63 5.10 3i3uA1 ASP 69 HB2 0.14 0.10 0.13 -0.04 2.71 3.04 3i3uA1 ASP 69 HB3 0.19 -0.08 0.24 -0.04 2.70 3.00 3i3uA1 PRO 70 HA 0.16 0.09 0.33 -0.51 4.44 4.52 3i3uA1 PRO 70 HB2 -0.02 -0.03 0.06 -0.04 2.28 2.25 3i3uA1 PRO 70 HB3 -0.23 0.04 0.12 -0.04 2.02 1.92 3i3uA1 PRO 70 HG2 -0.01 -0.01 0.07 -0.04 2.03 2.03 3i3uA1 PRO 70 HG3 -0.05 0.08 0.01 -0.04 2.03 2.03 3i3uA1 PRO 70 HD2 0.10 0.00 0.20 -0.04 3.68 3.94 3i3uA1 PRO 70 HD3 0.22 0.66 0.43 -0.04 3.65 4.91 3i3uA1 ALA 71 H 0.17 0.05 -0.92 -0.55 8.40 7.15 3i3uA1 ALA 71 HA 0.05 0.21 0.92 -0.75 4.34 4.77 3i3uA1 ALA 71 HB3 0.03 -0.02 -0.04 -0.04 1.41 1.35 3i3uA1 LYS 72 H 0.19 0.40 0.20 -0.55 8.42 8.66 3i3uA1 LYS 72 HA -0.03 0.16 0.80 -0.75 4.32 4.49 3i3uA1 LYS 72 HB2 -0.21 0.01 0.04 -0.04 1.87 1.67 3i3uA1 LYS 72 HB3 -0.23 0.04 0.04 -0.04 1.79 1.60 3i3uA1 LYS 72 HG2 -0.03 0.05 -0.06 -0.04 1.46 1.37 3i3uA1 LYS 72 HG3 0.05 -0.13 0.03 -0.04 1.46 1.37 3i3uA1 LYS 72 HD2 -0.02 -0.05 0.05 -0.04 1.69 1.63 3i3uA1 LYS 72 HD3 -0.13 0.06 -0.02 -0.04 1.68 1.55 3i3uA1 LYS 72 HE2 -0.01 0.01 -0.01 -0.04 2.99 2.94 3i3uA1 LYS 72 HE3 0.04 -0.04 0.01 -0.04 2.99 2.96 3i3uA1 THR 73 H -0.07 0.22 0.15 -0.55 8.28 8.03 3i3uA1 THR 73 HA 0.21 0.31 0.94 -0.75 4.39 5.10 3i3uA1 THR 73 HB 0.13 -0.02 0.16 -0.04 4.32 4.55 3i3uA1 THR 73 HG23 0.45 0.03 -0.16 -0.04 1.22 1.49 3i3uA1 TYR 74 H 0.38 0.34 0.17 -0.55 8.29 8.63 3i3uA1 TYR 74 HA 0.09 0.12 0.72 -0.75 4.56 4.74 3i3uA1 TYR 74 HB2 -0.01 -0.02 0.02 -0.04 3.06 3.00 3i3uA1 TYR 74 HB3 -0.03 -0.02 -0.09 -0.04 2.98 2.79 3i3uA1 TYR 74 HD2 0.00 0.09 -0.09 -0.04 7.15 7.12 3i3uA1 TYR 74 HE2 0.01 0.13 -0.04 -0.04 6.85 6.91 3i3uA1 VAL 75 H 0.12 0.42 0.05 -0.55 8.24 8.27 3i3uA1 VAL 75 HA 0.09 0.41 0.90 -0.75 4.13 4.78 3i3uA1 VAL 75 HB 0.01 -0.09 0.03 -0.04 2.12 2.03 3i3uA1 VAL 75 HG13 -0.01 -0.02 -0.21 -0.04 0.97 0.69 3i3uA1 VAL 75 HG23 -0.11 0.03 -0.29 -0.04 0.95 0.53 3i3uA1 VAL 76 H 0.04 0.60 0.30 -0.55 8.24 8.64 3i3uA1 VAL 76 HA 0.03 0.29 0.87 -0.75 4.13 4.57 3i3uA1 VAL 76 HB -0.00 -0.06 0.14 -0.04 2.12 2.16 3i3uA1 VAL 76 HG13 -0.00 0.01 -0.17 -0.04 0.97 0.78 3i3uA1 VAL 76 HG23 -0.02 0.05 0.06 -0.04 0.95 1.00 3i3uA1 THR 83 HA 0.04 0.05 0.20 -0.75 4.39 3.92 3i3uA1 THR 83 HB 0.02 -0.06 0.19 -0.04 4.32 4.43 3i3uA1 THR 83 HG23 0.02 0.04 0.08 -0.04 1.22 1.32 3i3uA1 THR 84 H 0.02 0.13 0.15 -0.55 8.28 8.03 3i3uA1 THR 84 HA 0.02 0.21 0.63 -0.75 4.39 4.50 3i3uA1 THR 84 HB 0.01 0.02 0.03 -0.04 4.32 4.34 3i3uA1 THR 84 HG23 0.02 0.03 0.02 -0.04 1.22 1.25 3i3uA1 LEU 85 H 0.01 0.10 -0.00 -0.55 8.37 7.94 3i3uA1 LEU 85 HA -0.00 0.08 0.48 -0.75 4.35 4.16 3i3uA1 LEU 85 HB2 0.01 0.00 0.13 -0.04 1.64 1.74 3i3uA1 LEU 85 HB3 -0.00 0.08 0.04 -0.04 1.64 1.71 3i3uA1 LEU 85 HG 0.00 -0.01 0.10 -0.04 1.64 1.69 3i3uA1 LEU 85 HD13 0.00 0.03 0.12 -0.04 0.93 1.04 3i3uA1 LEU 85 HD23 -0.00 0.00 0.09 -0.04 0.89 0.94 3i3uA1 GLY 86 H 0.01 0.17 -0.19 -0.55 8.43 7.87 3i3uA1 GLY 86 HA2 -0.01 0.02 0.39 -0.51 4.01 3.89 3i3uA1 GLY 86 HA3 0.00 0.16 0.12 -0.51 4.01 3.79 3i3uA1 LYS 87 H -0.01 0.19 -0.42 -0.55 8.42 7.62 3i3uA1 LYS 87 HA -0.08 0.09 0.38 -0.75 4.32 3.95 3i3uA1 LYS 87 HB2 -0.01 0.09 0.18 -0.04 1.87 2.09 3i3uA1 LYS 87 HB3 -0.03 -0.01 -0.01 -0.04 1.79 1.70 3i3uA1 LYS 87 HG2 0.00 0.15 0.07 -0.04 1.46 1.64 3i3uA1 LYS 87 HG3 0.02 -0.03 0.03 -0.04 1.46 1.44 3i3uA1 LYS 87 HD2 -0.07 -0.01 -0.00 -0.04 1.69 1.57 3i3uA1 LYS 87 HD3 -0.14 -0.02 -0.05 -0.04 1.68 1.44 3i3uA1 LYS 87 HE2 0.09 -0.03 -0.02 -0.04 2.99 2.99 3i3uA1 LYS 87 HE3 -0.16 0.03 -0.02 -0.04 2.99 2.79 3i3uA1 THR 88 H -0.02 0.60 0.01 -0.55 8.28 8.32 3i3uA1 THR 88 HA -0.02 0.02 0.35 -0.75 4.39 3.99 3i3uA1 THR 88 HB -0.02 -0.00 0.17 -0.04 4.32 4.43 3i3uA1 THR 88 HG23 -0.02 -0.01 -0.04 -0.04 1.22 1.11 3i3uA1 ALA 89 H -0.03 0.60 -0.13 -0.55 8.40 8.30 3i3uA1 ALA 89 HA -0.05 -0.02 0.36 -0.75 4.34 3.88 3i3uA1 ALA 89 HB3 -0.04 0.01 0.07 -0.04 1.41 1.41 3i3uA1 LEU 90 H -0.06 0.46 -0.23 -0.55 8.37 8.00 3i3uA1 LEU 90 HA -0.07 -0.01 0.36 -0.75 4.35 3.88 3i3uA1 LEU 90 HB2 -0.10 0.02 0.07 -0.04 1.64 1.59 3i3uA1 LEU 90 HB3 -0.10 0.09 0.17 -0.04 1.64 1.75 3i3uA1 LEU 90 HG -0.13 -0.01 -0.23 -0.04 1.64 1.23 3i3uA1 LEU 90 HD13 -0.12 0.02 -0.25 -0.04 0.93 0.54 3i3uA1 LEU 90 HD23 -0.22 0.00 -0.02 -0.04 0.89 0.61 3i3uA1 LEU 91 H -0.06 0.68 -0.03 -0.55 8.37 8.42 3i3uA1 LEU 91 HA -0.05 -0.00 0.32 -0.75 4.35 3.87 3i3uA1 LEU 91 HB2 -0.04 -0.03 0.07 -0.04 1.64 1.60 3i3uA1 LEU 91 HB3 -0.03 0.13 0.17 -0.04 1.64 1.87 3i3uA1 LEU 91 HG -0.02 0.01 -0.22 -0.04 1.64 1.36 3i3uA1 LEU 91 HD13 -0.02 -0.01 -0.00 -0.04 0.93 0.86 3i3uA1 LEU 91 HD23 -0.02 -0.02 -0.03 -0.04 0.89 0.78 3i3uA1 VAL 92 H -0.04 0.64 -0.15 -0.55 8.24 8.14 3i3uA1 VAL 92 HA -0.01 -0.04 0.34 -0.75 4.13 3.66 3i3uA1 VAL 92 HB -0.05 0.14 0.15 -0.04 2.12 2.31 3i3uA1 VAL 92 HG13 -0.04 -0.02 -0.21 -0.04 0.97 0.65 3i3uA1 VAL 92 HG23 -0.03 0.00 -0.01 -0.04 0.95 0.88 3i3uA1 LEU 93 H -0.06 0.64 -0.06 -0.55 8.37 8.35 3i3uA1 LEU 93 HA -0.03 -0.02 0.34 -0.75 4.35 3.88 3i3uA1 LEU 93 HB2 -0.06 0.07 0.14 -0.04 1.64 1.76 3i3uA1 LEU 93 HB3 -0.05 -0.05 -0.10 -0.04 1.64 1.40 3i3uA1 LEU 93 HG -0.15 0.10 0.04 -0.04 1.64 1.59 3i3uA1 LEU 93 HD13 -0.10 -0.03 -0.17 -0.04 0.93 0.59 3i3uA1 LEU 93 HD23 -0.59 -0.01 -0.07 -0.04 0.89 0.18 3i3uA1 LEU 94 H -0.02 0.70 -0.03 -0.55 8.37 8.47 3i3uA1 LEU 94 HA 0.02 0.27 0.41 -0.75 4.35 4.30 3i3uA1 LEU 94 HB2 -0.04 -0.00 0.04 -0.04 1.64 1.59 3i3uA1 LEU 94 HB3 -0.04 -0.03 0.04 -0.04 1.64 1.56 3i3uA1 LEU 94 HG -0.08 0.13 -0.04 -0.04 1.64 1.61 3i3uA1 LEU 94 HD13 -0.12 -0.02 -0.07 -0.04 0.93 0.68 3i3uA1 LEU 94 HD23 -0.13 0.07 0.03 -0.04 0.89 0.82 3i3uA1 SER 95 H 0.00 0.71 -0.10 -0.55 8.46 8.52 3i3uA1 SER 95 HA -0.01 -0.01 0.47 -0.75 4.49 4.20 3i3uA1 SER 95 HB2 0.01 0.09 0.15 -0.04 3.95 4.15 3i3uA1 SER 95 HB3 -0.00 -0.09 0.01 -0.04 3.93 3.80 3i3uA1 ALA 96 H 0.07 0.55 -0.08 -0.55 8.40 8.39 3i3uA1 ALA 96 HA 0.03 -0.04 0.39 -0.75 4.34 3.96 3i3uA1 ALA 96 HB3 0.28 0.01 0.12 -0.04 1.41 1.78 3i3uA1 GLY 97 H 0.03 0.25 -0.56 -0.55 8.43 7.60 3i3uA1 GLY 97 HA2 -0.06 0.03 0.27 -0.51 4.01 3.74 3i3uA1 GLY 97 HA3 -0.15 0.11 0.88 -0.51 4.01 4.34 3i3uA1 PHE 98 H 0.17 0.26 0.00 -0.55 8.34 8.22 3i3uA1 PHE 98 HA 0.02 0.10 0.45 -0.75 4.62 4.43 3i3uA1 PHE 98 HB2 -0.05 0.01 -0.10 -0.04 3.15 2.97 3i3uA1 PHE 98 HB3 0.04 -0.02 -0.10 -0.04 3.06 2.93 3i3uA1 PHE 98 HD2 0.01 0.10 -0.04 -0.04 7.28 7.31 3i3uA1 PHE 98 HE2 -0.03 -0.05 -0.39 -0.04 7.38 6.87 3i3uA1 PHE 98 HZ -0.06 0.16 -0.09 -0.04 7.32 7.29 3i3uA1 GLU 99 H 0.23 0.22 0.10 -0.55 8.60 8.61 3i3uA1 GLU 99 HA 0.02 0.14 0.75 -0.75 4.29 4.45 3i3uA1 GLU 99 HB2 0.09 0.03 0.07 -0.04 2.09 2.25 3i3uA1 GLU 99 HB3 0.17 -0.02 0.19 -0.04 1.99 2.28 3i3uA1 GLU 99 HG2 0.15 0.06 -0.12 -0.04 2.34 2.38 3i3uA1 GLU 99 HG3 0.07 0.01 0.02 -0.04 2.34 2.40 3i3uA1 ALA 100 H -0.10 0.23 0.03 -0.55 8.40 8.01 3i3uA1 ALA 100 HA 0.15 0.35 0.97 -0.75 4.34 5.05 3i3uA1 ALA 100 HB3 0.01 -0.04 -0.09 -0.04 1.41 1.25 3i3uA1 TYR 101 H 0.11 0.47 0.35 -0.55 8.29 8.66 3i3uA1 TYR 101 HA -0.06 0.26 0.68 -0.75 4.56 4.68 3i3uA1 TYR 101 HB2 -0.03 -0.07 -0.16 -0.04 3.06 2.76 3i3uA1 TYR 101 HB3 -0.03 -0.07 -0.20 -0.04 2.98 2.64 3i3uA1 TYR 101 HD2 0.03 -0.01 -0.47 -0.04 7.15 6.66 3i3uA1 TYR 101 HE2 0.06 0.03 -0.07 -0.04 6.85 6.82 3i3uA1 GLU 102 H -0.03 0.76 0.41 -0.55 8.60 9.19 3i3uA1 GLU 102 HA 0.02 0.06 0.97 -0.75 4.29 4.58 3i3uA1 GLU 102 HB2 -0.20 -0.01 0.01 -0.04 2.09 1.85 3i3uA1 GLU 102 HB3 -0.33 -0.01 0.01 -0.04 1.99 1.62 3i3uA1 GLU 102 HG2 0.13 0.17 -0.04 -0.04 2.34 2.56 3i3uA1 GLU 102 HG3 0.01 -0.01 0.14 -0.04 2.34 2.43 3i3uA1 LEU 103 H 0.07 0.64 0.14 -0.55 8.37 8.66 3i3uA1 LEU 103 HA 0.07 0.04 0.44 -0.75 4.35 4.15 3i3uA1 LEU 103 HB2 0.04 -0.03 0.08 -0.04 1.64 1.68 3i3uA1 LEU 103 HB3 0.06 -0.04 0.17 -0.04 1.64 1.79 3i3uA1 LEU 103 HG 0.07 0.25 -0.17 -0.04 1.64 1.75 3i3uA1 LEU 103 HD13 0.06 -0.01 0.02 -0.04 0.93 0.96 3i3uA1 LEU 103 HD23 0.03 -0.02 -0.01 -0.04 0.89 0.85 3i3uA1 ALA 104 H 0.12 0.37 0.24 -0.55 8.40 8.58 3i3uA1 ALA 104 HA -0.00 0.18 0.41 -0.75 4.34 4.17 3i3uA1 ALA 104 HB3 -0.02 -0.02 0.04 -0.04 1.41 1.37