============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. TYR 11 0.840 26.302 -33.507 16.882 -99.200 -91.000 TYR 15 0.840 23.365 -37.585 19.296 -99.200 -91.000 HIS 18 0.900 16.443 -46.068 15.625 -99.200 -91.000 HIS 19 0.900 17.458 -51.114 13.749 -99.200 -91.000 TYR 26 0.840 23.774 -50.437 25.206 -99.200 -91.000 TYR 58 0.840 24.955 -45.700 33.879 -99.200 -91.000 TYR 61 0.840 14.400 -40.566 27.327 -99.200 -91.000 PHE 78 1.000 30.198 -43.716 35.890 -99.200 -91.000 TYR 81 0.840 28.199 -44.789 23.184 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3i3uB1 ASN 2 HA 0.00 -0.08 0.21 -0.75 4.76 4.14 3i3uB1 ASN 2 HB2 0.00 0.05 0.11 -0.04 2.88 3.00 3i3uB1 ASN 2 HB3 0.00 -0.09 0.16 -0.04 2.79 2.83 3i3uB1 ASN 2 HD21 0.00 0.04 0.04 -0.04 7.03 7.07 3i3uB1 ASN 2 HD22 0.00 0.01 0.06 -0.04 7.74 7.77 3i3uB1 ASP 3 H 0.01 0.24 0.13 -0.55 8.40 8.23 3i3uB1 ASP 3 HA 0.01 0.10 0.50 -0.75 4.63 4.48 3i3uB1 ASP 3 HB2 0.01 0.02 0.03 -0.04 2.71 2.73 3i3uB1 ASP 3 HB3 0.01 0.03 0.11 -0.04 2.70 2.80 3i3uB1 LYS 4 H 0.01 0.10 -0.19 -0.55 8.42 7.78 3i3uB1 LYS 4 HA 0.01 0.12 0.45 -0.75 4.32 4.15 3i3uB1 LYS 4 HB2 0.01 -0.03 0.08 -0.04 1.87 1.88 3i3uB1 LYS 4 HB3 0.01 0.06 -0.04 -0.04 1.79 1.77 3i3uB1 LYS 4 HG2 0.01 0.05 0.02 -0.04 1.46 1.50 3i3uB1 LYS 4 HG3 0.01 -0.04 0.03 -0.04 1.46 1.42 3i3uB1 LYS 4 HD2 0.00 0.00 0.02 -0.04 1.69 1.67 3i3uB1 LYS 4 HD3 0.01 0.02 -0.00 -0.04 1.68 1.66 3i3uB1 LYS 4 HE2 0.01 0.00 0.00 -0.04 2.99 2.96 3i3uB1 LYS 4 HE3 0.01 0.02 0.00 -0.04 2.99 2.98 3i3uB1 LYS 5 H 0.01 0.16 -0.16 -0.55 8.42 7.87 3i3uB1 LYS 5 HA 0.00 0.08 0.39 -0.75 4.32 4.03 3i3uB1 LYS 5 HB2 0.00 0.09 0.11 -0.04 1.87 2.03 3i3uB1 LYS 5 HB3 -0.00 0.03 -0.01 -0.04 1.79 1.77 3i3uB1 LYS 5 HG2 -0.00 0.02 0.03 -0.04 1.46 1.46 3i3uB1 LYS 5 HG3 -0.00 -0.07 0.06 -0.04 1.46 1.41 3i3uB1 LYS 5 HD2 -0.00 0.05 0.04 -0.04 1.69 1.73 3i3uB1 LYS 5 HD3 -0.01 0.01 0.01 -0.04 1.68 1.66 3i3uB1 LYS 5 HE2 -0.01 -0.00 0.01 -0.04 2.99 2.95 3i3uB1 LYS 5 HE3 -0.00 -0.01 0.03 -0.04 2.99 2.96 3i3uB1 ILE 6 H 0.01 0.28 -0.17 -0.55 8.25 7.82 3i3uB1 ILE 6 HA 0.02 0.03 0.39 -0.75 4.18 3.87 3i3uB1 ILE 6 HB 0.01 0.04 0.15 -0.04 1.89 2.05 3i3uB1 ILE 6 HG12 0.01 -0.01 0.04 -0.04 1.49 1.49 3i3uB1 ILE 6 HG13 0.01 -0.01 0.10 -0.04 1.21 1.27 3i3uB1 ILE 6 HG23 0.02 0.01 -0.09 -0.04 0.93 0.83 3i3uB1 ILE 6 HD13 0.01 0.00 -0.03 -0.04 0.88 0.81 3i3uB1 GLU 7 H 0.02 0.70 -0.11 -0.55 8.60 8.66 3i3uB1 GLU 7 HA 0.03 -0.00 0.37 -0.75 4.29 3.93 3i3uB1 GLU 7 HB2 0.02 0.14 0.18 -0.04 2.09 2.39 3i3uB1 GLU 7 HB3 0.02 0.02 0.13 -0.04 1.99 2.12 3i3uB1 GLU 7 HG2 0.02 -0.02 -0.00 -0.04 2.34 2.29 3i3uB1 GLU 7 HG3 0.03 -0.01 -0.04 -0.04 2.34 2.28 3i3uB1 LEU 8 H 0.03 0.73 -0.11 -0.55 8.37 8.47 3i3uB1 LEU 8 HA 0.06 0.01 0.44 -0.75 4.35 4.11 3i3uB1 LEU 8 HB2 0.03 -0.01 0.12 -0.04 1.64 1.74 3i3uB1 LEU 8 HB3 0.02 0.06 0.22 -0.04 1.64 1.90 3i3uB1 LEU 8 HG 0.03 -0.01 -0.17 -0.04 1.64 1.45 3i3uB1 LEU 8 HD13 0.06 -0.01 0.03 -0.04 0.93 0.97 3i3uB1 LEU 8 HD23 -0.01 -0.02 -0.02 -0.04 0.89 0.81 3i3uB1 LEU 9 H 0.04 0.82 0.04 -0.55 8.37 8.72 3i3uB1 LEU 9 HA 0.10 -0.02 0.41 -0.75 4.35 4.08 3i3uB1 LEU 9 HB2 0.03 0.07 0.14 -0.04 1.64 1.84 3i3uB1 LEU 9 HB3 0.04 -0.06 0.04 -0.04 1.64 1.63 3i3uB1 LEU 9 HG 0.00 0.11 0.10 -0.04 1.64 1.82 3i3uB1 LEU 9 HD13 0.00 -0.04 -0.13 -0.04 0.93 0.73 3i3uB1 LEU 9 HD23 -0.03 -0.02 0.01 -0.04 0.89 0.81 3i3uB1 THR 10 H 0.06 0.78 -0.07 -0.55 8.28 8.50 3i3uB1 THR 10 HA 0.06 -0.01 0.43 -0.75 4.39 4.12 3i3uB1 THR 10 HB 0.05 0.10 0.16 -0.04 4.32 4.58 3i3uB1 THR 10 HG23 0.04 -0.02 -0.10 -0.04 1.22 1.10 3i3uB1 THR 11 H 0.08 0.55 -0.10 -0.55 8.28 8.25 3i3uB1 THR 11 HA 0.06 0.06 0.55 -0.75 4.39 4.30 3i3uB1 THR 11 HB 0.07 0.10 0.16 -0.04 4.32 4.61 3i3uB1 THR 11 HG23 0.04 -0.01 -0.08 -0.04 1.22 1.12 3i3uB1 TYR 12 H 0.21 0.63 -0.02 -0.55 8.29 8.56 3i3uB1 TYR 12 HA 0.08 0.02 0.45 -0.75 4.56 4.36 3i3uB1 TYR 12 HB2 0.06 0.07 0.11 -0.04 3.06 3.25 3i3uB1 TYR 12 HB3 0.07 0.01 0.14 -0.04 2.98 3.16 3i3uB1 TYR 12 HD2 0.09 0.01 -0.10 -0.04 7.15 7.11 3i3uB1 TYR 12 HE2 0.08 -0.02 -0.03 -0.04 6.85 6.84 3i3uB1 LEU 13 H 0.21 0.66 -0.10 -0.55 8.37 8.60 3i3uB1 LEU 13 HA 0.23 -0.01 0.52 -0.75 4.35 4.34 3i3uB1 LEU 13 HB2 0.11 0.14 0.17 -0.04 1.64 2.01 3i3uB1 LEU 13 HB3 0.09 -0.08 0.07 -0.04 1.64 1.68 3i3uB1 LEU 13 HG 0.20 0.06 0.12 -0.04 1.64 1.98 3i3uB1 LEU 13 HD13 0.06 -0.03 -0.03 -0.04 0.93 0.89 3i3uB1 LEU 13 HD23 0.10 -0.03 0.01 -0.04 0.89 0.93 3i3uB1 SER 14 H 0.10 0.40 -0.24 -0.55 8.46 8.16 3i3uB1 SER 14 HA 0.12 0.03 0.38 -0.75 4.49 4.28 3i3uB1 SER 14 HB2 0.11 -0.05 0.16 -0.04 3.95 4.13 3i3uB1 SER 14 HB3 0.08 0.00 0.16 -0.04 3.93 4.13 3i3uB1 LEU 15 H 0.05 0.22 -0.90 -0.55 8.37 7.19 3i3uB1 LEU 15 HA -0.06 0.13 0.65 -0.75 4.35 4.31 3i3uB1 LEU 15 HB2 -0.37 0.18 0.09 -0.04 1.64 1.50 3i3uB1 LEU 15 HB3 -0.37 -0.15 0.07 -0.04 1.64 1.15 3i3uB1 LEU 15 HG -0.08 0.23 0.03 -0.04 1.64 1.77 3i3uB1 LEU 15 HD13 -0.28 -0.01 0.08 -0.04 0.93 0.68 3i3uB1 LEU 15 HD23 -0.12 -0.03 -0.01 -0.04 0.89 0.68 3i3uB1 TYR 16 H 0.24 0.52 -0.03 -0.55 8.29 8.47 3i3uB1 TYR 16 HA 0.08 0.10 1.19 -0.75 4.56 5.18 3i3uB1 TYR 16 HB2 0.00 0.04 0.09 -0.04 3.06 3.16 3i3uB1 TYR 16 HB3 0.01 -0.09 -0.00 -0.04 2.98 2.86 3i3uB1 TYR 16 HD2 -0.05 0.10 -0.18 -0.04 7.15 6.98 3i3uB1 TYR 16 HE2 -0.36 0.01 -0.11 -0.04 6.85 6.35 3i3uB1 ILE 17 H 0.14 0.65 0.23 -0.55 8.25 8.73 3i3uB1 ILE 17 HA -0.20 0.16 0.80 -0.75 4.18 4.18 3i3uB1 ILE 17 HB -0.24 0.10 -0.12 -0.04 1.89 1.59 3i3uB1 ILE 17 HG12 -0.22 -0.01 -0.36 -0.04 1.49 0.87 3i3uB1 ILE 17 HG13 -0.33 0.00 -0.07 -0.04 1.21 0.77 3i3uB1 ILE 17 HG23 -0.01 0.01 -0.22 -0.04 0.93 0.67 3i3uB1 ILE 17 HD13 -0.68 0.01 -0.19 -0.04 0.88 -0.02 3i3uB1 ASP 18 H -0.11 0.22 0.10 -0.55 8.40 8.07 3i3uB1 ASP 18 HA -0.12 0.06 0.45 -0.75 4.63 4.27 3i3uB1 ASP 18 HB2 -0.11 0.16 0.14 -0.04 2.71 2.86 3i3uB1 ASP 18 HB3 -0.11 -0.06 0.11 -0.04 2.70 2.60 3i3uB1 HIS 19 H -0.22 0.20 0.22 -0.55 8.41 8.06 3i3uB1 HIS 19 HA -0.03 0.13 0.40 -0.75 4.63 4.38 3i3uB1 HIS 19 HB2 -0.00 0.06 0.06 -0.04 3.26 3.34 3i3uB1 HIS 19 HB3 -0.01 0.12 0.12 -0.04 3.20 3.40 3i3uB1 HIS 19 HD2 -0.01 0.03 0.06 -0.04 6.97 7.01 3i3uB1 HIS 19 HE1 0.07 0.03 -0.03 -0.04 7.75 7.78 3i3uB1 HIS 20 H -0.30 0.01 -0.44 -0.55 8.41 7.14 3i3uB1 HIS 20 HA 0.07 0.16 0.44 -0.75 4.63 4.54 3i3uB1 HIS 20 HB2 -0.27 -0.06 0.04 -0.04 3.26 2.93 3i3uB1 HIS 20 HB3 -0.10 0.06 -0.11 -0.04 3.20 3.01 3i3uB1 HIS 20 HD2 -0.01 0.02 -0.02 -0.04 6.97 6.91 3i3uB1 HIS 20 HE1 0.06 0.01 -0.01 -0.04 7.75 7.76 3i3uB1 THR 21 H -0.05 0.44 -0.32 -0.55 8.28 7.80 3i3uB1 THR 21 HA 0.01 0.16 0.62 -0.75 4.39 4.42 3i3uB1 THR 21 HB -0.12 0.08 0.01 -0.04 4.32 4.26 3i3uB1 THR 21 HG23 0.02 0.02 -0.03 -0.04 1.22 1.19 3i3uB1 VAL 22 H -0.09 0.38 -0.06 -0.55 8.24 7.92 3i3uB1 VAL 22 HA -0.11 0.10 0.32 -0.75 4.13 3.69 3i3uB1 VAL 22 HB -0.05 0.07 -0.12 -0.04 2.12 1.98 3i3uB1 VAL 22 HG13 -0.15 0.01 -0.04 -0.04 0.97 0.75 3i3uB1 VAL 22 HG23 -0.16 0.02 -0.08 -0.04 0.95 0.69 3i3uB1 LEU 23 H -0.02 -0.01 -0.88 -0.55 8.37 6.91 3i3uB1 LEU 23 HA -0.03 0.04 0.34 -0.75 4.35 3.95 3i3uB1 LEU 23 HB2 -0.06 0.05 0.12 -0.04 1.64 1.70 3i3uB1 LEU 23 HB3 -0.12 0.02 -0.09 -0.04 1.64 1.42 3i3uB1 LEU 23 HG -0.14 -0.04 -0.08 -0.04 1.64 1.34 3i3uB1 LEU 23 HD13 -0.67 -0.04 0.01 -0.04 0.93 0.18 3i3uB1 LEU 23 HD23 -0.19 0.09 -0.22 -0.04 0.89 0.54 3i3uB1 ALA 24 H -0.00 0.32 -0.42 -0.55 8.40 7.75 3i3uB1 ALA 24 HA -0.02 0.06 0.46 -0.75 4.34 4.09 3i3uB1 ALA 24 HB3 0.01 0.02 0.08 -0.04 1.41 1.47 3i3uB1 ASP 25 H 0.07 0.32 -0.69 -0.55 8.40 7.54 3i3uB1 ASP 25 HA 0.03 0.18 0.70 -0.75 4.63 4.80 3i3uB1 ASP 25 HB2 0.23 -0.02 -0.03 -0.04 2.71 2.85 3i3uB1 ASP 25 HB3 0.27 0.09 0.11 -0.04 2.70 3.13 3i3uB1 LYS 32 HA -0.16 -0.03 0.27 -0.75 4.32 3.64 3i3uB1 LYS 32 HB2 -0.17 -0.01 0.09 -0.04 1.87 1.73 3i3uB1 LYS 32 HB3 -0.39 -0.02 0.12 -0.04 1.79 1.46 3i3uB1 LYS 32 HG2 -0.25 0.02 0.10 -0.04 1.46 1.29 3i3uB1 LYS 32 HG3 -0.21 -0.02 0.02 -0.04 1.46 1.21 3i3uB1 LYS 32 HD2 -1.17 0.00 -0.21 -0.04 1.69 0.27 3i3uB1 LYS 32 HD3 -0.41 -0.00 -0.03 -0.04 1.68 1.20 3i3uB1 LYS 32 HE2 -0.56 0.01 -0.05 -0.04 2.99 2.35 3i3uB1 LYS 32 HE3 -0.59 -0.03 -0.08 -0.04 2.99 2.25 3i3uB1 TYR 33 H -0.04 0.20 -0.04 -0.55 8.29 7.86 3i3uB1 TYR 33 HA -0.07 0.38 1.07 -0.75 4.56 5.18 3i3uB1 TYR 33 HB2 -0.01 -0.02 0.05 -0.04 3.06 3.04 3i3uB1 TYR 33 HB3 0.00 -0.05 -0.11 -0.04 2.98 2.78 3i3uB1 TYR 33 HD2 -0.00 0.12 -0.05 -0.04 7.15 7.17 3i3uB1 TYR 33 HE2 0.01 0.03 -0.17 -0.04 6.85 6.68 3i3uB1 VAL 34 H 0.02 0.64 0.19 -0.55 8.24 8.54 3i3uB1 VAL 34 HA 0.06 0.16 0.97 -0.75 4.13 4.56 3i3uB1 VAL 34 HB -0.35 0.00 0.05 -0.04 2.12 1.78 3i3uB1 VAL 34 HG13 0.20 0.01 -0.05 -0.04 0.97 1.09 3i3uB1 VAL 34 HG23 -0.09 -0.00 -0.21 -0.04 0.95 0.60 3i3uB1 VAL 35 H 0.09 0.22 0.14 -0.55 8.24 8.14 3i3uB1 VAL 35 HA 0.13 0.17 0.60 -0.75 4.13 4.28 3i3uB1 VAL 35 HB 0.11 0.13 0.09 -0.04 2.12 2.41 3i3uB1 VAL 35 HG13 0.22 -0.03 -0.10 -0.04 0.97 1.02 3i3uB1 VAL 35 HG23 0.05 0.00 -0.03 -0.04 0.95 0.93 3i3uB1 LEU 36 H 0.13 0.48 0.35 -0.55 8.37 8.78 3i3uB1 LEU 36 HA 0.04 0.20 0.75 -0.75 4.35 4.59 3i3uB1 LEU 36 HB2 -0.01 -0.13 0.08 -0.04 1.64 1.54 3i3uB1 LEU 36 HB3 -0.06 0.03 -0.08 -0.04 1.64 1.50 3i3uB1 LEU 36 HG 0.19 0.10 -0.28 -0.04 1.64 1.61 3i3uB1 LEU 36 HD13 -0.39 -0.02 -0.12 -0.04 0.93 0.36 3i3uB1 LEU 36 HD23 0.05 0.10 -0.05 -0.04 0.89 0.94 3i3uB1 ASP 37 H 0.00 0.20 -0.19 -0.55 8.40 7.86 3i3uB1 ASP 37 HA -0.53 0.09 0.60 -0.75 4.63 4.03 3i3uB1 ASP 37 HB2 0.00 0.10 0.02 -0.04 2.71 2.80 3i3uB1 ASP 37 HB3 -0.06 -0.03 0.08 -0.04 2.70 2.65 3i3uB1 VAL 38 H -0.26 0.33 0.24 -0.55 8.24 8.00 3i3uB1 VAL 38 HA -0.10 0.27 0.91 -0.75 4.13 4.45 3i3uB1 VAL 38 HB -0.08 -0.21 0.19 -0.04 2.12 1.99 3i3uB1 VAL 38 HG13 -0.09 0.11 -0.23 -0.04 0.97 0.71 3i3uB1 VAL 38 HG23 -0.11 0.03 -0.08 -0.04 0.95 0.75 3i3uB1 ARG 39 H -0.14 0.12 -0.23 -0.55 8.46 7.65 3i3uB1 ARG 39 HA -0.07 0.08 0.52 -0.75 4.34 4.12 3i3uB1 ARG 39 HB2 -0.08 0.08 0.06 -0.04 1.90 1.91 3i3uB1 ARG 39 HB3 -0.04 -0.15 0.19 -0.04 1.80 1.76 3i3uB1 ARG 39 HG2 -0.08 -0.04 0.07 -0.04 1.67 1.58 3i3uB1 ARG 39 HG3 -0.20 0.00 0.07 -0.04 1.67 1.49 3i3uB1 ARG 39 HD2 -0.02 0.05 0.00 -0.04 3.22 3.22 3i3uB1 ARG 39 HD3 -0.01 -0.03 0.01 -0.04 3.22 3.15 3i3uB1 ASN 40 H -0.03 0.21 0.02 -0.55 8.53 8.19 3i3uB1 ASN 40 HA -0.03 0.16 0.86 -0.75 4.76 5.00 3i3uB1 ASN 40 HB2 -0.01 0.03 0.12 -0.04 2.88 2.98 3i3uB1 ASN 40 HB3 -0.02 0.05 0.04 -0.04 2.79 2.82 3i3uB1 ASN 40 HD21 -0.01 0.01 0.05 -0.04 7.03 7.04 3i3uB1 ASN 40 HD22 -0.01 0.05 0.10 -0.04 7.74 7.84 3i3uB1 ALA 41 H -0.02 0.19 -0.10 -0.55 8.40 7.92 3i3uB1 ALA 41 HA -0.01 0.06 0.13 -0.75 4.34 3.77 3i3uB1 ALA 41 HB3 -0.01 0.03 0.03 -0.04 1.41 1.42 3i3uB1 ILE 50 HA -0.02 -0.10 0.22 -0.75 4.18 3.52 3i3uB1 ILE 50 HB -0.07 -0.05 -0.00 -0.04 1.89 1.72 3i3uB1 ILE 50 HG12 -0.13 -0.01 0.02 -0.04 1.49 1.33 3i3uB1 ILE 50 HG13 -0.11 -0.04 0.02 -0.04 1.21 1.04 3i3uB1 ILE 50 HG23 -0.10 0.07 -0.12 -0.04 0.93 0.73 3i3uB1 ILE 50 HD13 -0.75 -0.00 -0.04 -0.04 0.88 0.05 3i3uB1 LYS 51 H -0.00 0.04 0.08 -0.55 8.42 7.98 3i3uB1 LYS 51 HA 0.02 0.03 0.40 -0.75 4.32 4.01 3i3uB1 LYS 51 HB2 0.00 -0.01 0.13 -0.04 1.87 1.95 3i3uB1 LYS 51 HB3 0.00 0.02 0.04 -0.04 1.79 1.82 3i3uB1 LYS 51 HG2 0.01 -0.02 0.06 -0.04 1.46 1.47 3i3uB1 LYS 51 HG3 0.01 -0.01 0.09 -0.04 1.46 1.51 3i3uB1 LYS 51 HD2 0.00 -0.01 0.01 -0.04 1.69 1.65 3i3uB1 LYS 51 HD3 0.00 0.04 -0.04 -0.04 1.68 1.64 3i3uB1 LYS 51 HE2 0.01 0.01 0.00 -0.04 2.99 2.97 3i3uB1 LYS 51 HE3 0.01 0.02 0.01 -0.04 2.99 2.98 3i3uB1 GLY 52 H 0.02 0.09 0.16 -0.55 8.43 8.16 3i3uB1 GLY 52 HA2 0.03 0.00 0.32 -0.51 4.01 3.86 3i3uB1 GLY 52 HA3 0.03 0.10 0.41 -0.51 4.01 4.04 3i3uB1 ALA 53 H 0.05 0.13 -0.24 -0.55 8.40 7.80 3i3uB1 ALA 53 HA 0.10 0.18 0.81 -0.75 4.34 4.67 3i3uB1 ALA 53 HB3 0.16 -0.00 -0.04 -0.04 1.41 1.49 3i3uB1 ILE 54 H 0.07 0.50 0.06 -0.55 8.25 8.33 3i3uB1 ILE 54 HA 0.03 0.02 0.54 -0.75 4.18 4.02 3i3uB1 ILE 54 HB 0.05 0.11 0.26 -0.04 1.89 2.27 3i3uB1 ILE 54 HG12 0.04 -0.06 -0.03 -0.04 1.49 1.40 3i3uB1 ILE 54 HG13 0.06 0.03 -0.00 -0.04 1.21 1.25 3i3uB1 ILE 54 HG23 0.01 0.03 -0.05 -0.04 0.93 0.88 3i3uB1 ILE 54 HD13 0.07 0.01 0.02 -0.04 0.88 0.94 3i3uB1 ALA 55 H 0.02 0.20 0.17 -0.55 8.40 8.24 3i3uB1 ALA 55 HA -0.02 0.07 0.26 -0.75 4.34 3.90 3i3uB1 ALA 55 HB3 -0.01 -0.00 0.09 -0.04 1.41 1.45 3i3uB1 PRO 57 HA -0.06 -0.03 0.24 -0.51 4.44 4.08 3i3uB1 PRO 57 HB2 -0.03 -0.10 -0.01 -0.04 2.28 2.09 3i3uB1 PRO 57 HB3 -0.04 0.12 0.10 -0.04 2.02 2.16 3i3uB1 PRO 57 HG2 -0.03 -0.04 -0.02 -0.04 2.03 1.90 3i3uB1 PRO 57 HG3 -0.04 -0.04 -0.07 -0.04 2.03 1.84 3i3uB1 PRO 57 HD2 -0.03 0.02 -0.04 -0.04 3.68 3.58 3i3uB1 PRO 57 HD3 -0.04 -0.03 -0.42 -0.04 3.65 3.12 3i3uB1 ALA 58 H -0.06 0.44 0.24 -0.55 8.40 8.48 3i3uB1 ALA 58 HA -0.06 0.11 0.52 -0.75 4.34 4.15 3i3uB1 ALA 58 HB3 -0.04 0.02 0.17 -0.04 1.41 1.51 3i3uB1 LYS 59 H -0.03 0.14 -0.12 -0.55 8.42 7.85 3i3uB1 LYS 59 HA -0.02 0.09 0.37 -0.75 4.32 4.00 3i3uB1 LYS 59 HB2 -0.02 0.04 0.12 -0.04 1.87 1.97 3i3uB1 LYS 59 HB3 -0.02 -0.02 0.10 -0.04 1.79 1.80 3i3uB1 LYS 59 HG2 -0.03 -0.06 -0.05 -0.04 1.46 1.28 3i3uB1 LYS 59 HG3 -0.02 0.07 -0.34 -0.04 1.46 1.13 3i3uB1 LYS 59 HD2 -0.02 0.02 -0.03 -0.04 1.69 1.63 3i3uB1 LYS 59 HD3 -0.02 -0.01 0.00 -0.04 1.68 1.61 3i3uB1 LYS 59 HE2 -0.02 0.03 -0.05 -0.04 2.99 2.90 3i3uB1 LYS 59 HE3 -0.01 -0.00 -0.02 -0.04 2.99 2.91 3i3uB1 ASP 60 H -0.04 0.22 -0.80 -0.55 8.40 7.24 3i3uB1 ASP 60 HA -0.02 0.14 0.88 -0.75 4.63 4.87 3i3uB1 ASP 60 HB2 -0.03 0.17 -0.00 -0.04 2.71 2.80 3i3uB1 ASP 60 HB3 -0.03 -0.02 0.01 -0.04 2.70 2.62 3i3uB1 LEU 61 H -0.05 0.26 0.15 -0.55 8.37 8.18 3i3uB1 LEU 61 HA -0.08 0.08 0.24 -0.75 4.35 3.84 3i3uB1 LEU 61 HB2 -0.08 0.02 0.06 -0.04 1.64 1.59 3i3uB1 LEU 61 HB3 -0.06 0.02 0.15 -0.04 1.64 1.70 3i3uB1 LEU 61 HG -0.10 0.01 -0.21 -0.04 1.64 1.30 3i3uB1 LEU 61 HD13 -0.20 0.01 -0.08 -0.04 0.93 0.62 3i3uB1 LEU 61 HD23 -0.11 -0.01 -0.02 -0.04 0.89 0.71 3i3uB1 ALA 62 H -0.03 0.12 -0.42 -0.55 8.40 7.52 3i3uB1 ALA 62 HA -0.02 0.09 0.33 -0.75 4.34 3.99 3i3uB1 ALA 62 HB3 -0.01 -0.01 0.04 -0.04 1.41 1.38 3i3uB1 THR 63 H -0.02 0.10 -0.04 -0.55 8.28 7.77 3i3uB1 THR 63 HA -0.01 0.01 0.35 -0.75 4.39 3.99 3i3uB1 THR 63 HB -0.02 0.07 0.01 -0.04 4.32 4.35 3i3uB1 THR 63 HG23 -0.01 -0.01 0.07 -0.04 1.22 1.23 3i3uB1 ARG 64 H -0.03 0.42 -0.64 -0.55 8.46 7.66 3i3uB1 ARG 64 HA -0.02 0.08 0.85 -0.75 4.34 4.49 3i3uB1 ARG 64 HB2 -0.05 0.07 -0.07 -0.04 1.90 1.81 3i3uB1 ARG 64 HB3 -0.05 -0.04 0.14 -0.04 1.80 1.82 3i3uB1 ARG 64 HG2 -0.02 -0.02 -0.06 -0.04 1.67 1.53 3i3uB1 ARG 64 HG3 -0.03 -0.03 -0.18 -0.04 1.67 1.39 3i3uB1 ARG 64 HD2 -0.02 -0.05 -0.05 -0.04 3.22 3.05 3i3uB1 ARG 64 HD3 -0.03 -0.03 -0.12 -0.04 3.22 3.00 3i3uB1 ILE 65 H -0.01 0.60 -0.13 -0.55 8.25 8.15 3i3uB1 ILE 65 HA -0.11 0.08 0.50 -0.75 4.18 3.90 3i3uB1 ILE 65 HB 0.00 0.16 0.24 -0.04 1.89 2.25 3i3uB1 ILE 65 HG12 0.38 -0.00 0.09 -0.04 1.49 1.91 3i3uB1 ILE 65 HG13 -0.08 -0.02 0.07 -0.04 1.21 1.14 3i3uB1 ILE 65 HG23 0.07 -0.02 -0.11 -0.04 0.93 0.83 3i3uB1 ILE 65 HD13 0.17 -0.03 -0.05 -0.04 0.88 0.93 3i3uB1 GLY 66 H 0.01 0.09 -0.37 -0.55 8.43 7.61 3i3uB1 GLY 66 HA2 0.08 0.14 0.52 -0.51 4.01 4.24 3i3uB1 GLY 66 HA3 0.03 -0.01 0.27 -0.51 4.01 3.79 3i3uB1 GLU 67 H -0.01 0.17 -0.21 -0.55 8.60 8.01 3i3uB1 GLU 67 HA 0.03 0.07 0.44 -0.75 4.29 4.08 3i3uB1 GLU 67 HB2 0.00 -0.03 0.15 -0.04 2.09 2.18 3i3uB1 GLU 67 HB3 0.00 -0.07 0.07 -0.04 1.99 1.96 3i3uB1 GLU 67 HG2 -0.03 0.07 0.07 -0.04 2.34 2.41 3i3uB1 GLU 67 HG3 -0.05 0.06 -0.10 -0.04 2.34 2.21 3i3uB1 LEU 68 H 0.02 0.24 -0.92 -0.55 8.37 7.16 3i3uB1 LEU 68 HA 0.04 0.11 0.85 -0.75 4.35 4.60 3i3uB1 LEU 68 HB2 -0.39 0.12 0.01 -0.04 1.64 1.33 3i3uB1 LEU 68 HB3 -0.58 0.00 -0.11 -0.04 1.64 0.91 3i3uB1 LEU 68 HG -0.25 0.02 -0.08 -0.04 1.64 1.28 3i3uB1 LEU 68 HD13 -0.85 -0.01 -0.05 -0.04 0.93 -0.03 3i3uB1 LEU 68 HD23 -0.34 0.00 -0.21 -0.04 0.89 0.31 3i3uB1 ASP 69 H 0.24 0.15 0.10 -0.55 8.40 8.35 3i3uB1 ASP 69 HA 0.17 0.19 0.70 -0.75 4.63 4.94 3i3uB1 ASP 69 HB2 0.08 0.04 0.07 -0.04 2.71 2.86 3i3uB1 ASP 69 HB3 0.07 0.01 0.18 -0.04 2.70 2.92 3i3uB1 PRO 70 HA 0.64 0.12 0.41 -0.51 4.44 5.10 3i3uB1 PRO 70 HB2 0.06 0.02 -0.00 -0.04 2.28 2.32 3i3uB1 PRO 70 HB3 0.05 0.07 0.08 -0.04 2.02 2.18 3i3uB1 PRO 70 HG2 0.09 -0.05 0.05 -0.04 2.03 2.08 3i3uB1 PRO 70 HG3 0.06 0.03 0.08 -0.04 2.03 2.17 3i3uB1 PRO 70 HD2 0.16 -0.01 0.30 -0.04 3.68 4.10 3i3uB1 PRO 70 HD3 0.34 0.36 0.29 -0.04 3.65 4.59 3i3uB1 ALA 71 H 0.09 -0.00 -0.33 -0.55 8.40 7.61 3i3uB1 ALA 71 HA 0.03 0.05 0.40 -0.75 4.34 4.06 3i3uB1 ALA 71 HB3 0.01 -0.02 0.03 -0.04 1.41 1.39 3i3uB1 LYS 72 H -0.04 0.18 -0.26 -0.55 8.42 7.74 3i3uB1 LYS 72 HA -0.12 0.14 0.72 -0.75 4.32 4.31 3i3uB1 LYS 72 HB2 -0.34 0.02 0.00 -0.04 1.87 1.51 3i3uB1 LYS 72 HB3 -0.23 0.06 -0.15 -0.04 1.79 1.43 3i3uB1 LYS 72 HG2 -0.06 -0.13 -0.05 -0.04 1.46 1.18 3i3uB1 LYS 72 HG3 -0.08 -0.02 -0.08 -0.04 1.46 1.24 3i3uB1 LYS 72 HD2 -0.10 0.12 -0.06 -0.04 1.69 1.61 3i3uB1 LYS 72 HD3 -0.07 0.01 -0.30 -0.04 1.68 1.27 3i3uB1 LYS 72 HE2 -0.03 -0.10 -0.07 -0.04 2.99 2.76 3i3uB1 LYS 72 HE3 -0.04 0.00 -0.04 -0.04 2.99 2.87 3i3uB1 THR 73 H -0.12 0.60 0.34 -0.55 8.28 8.55 3i3uB1 THR 73 HA 0.04 0.22 0.81 -0.75 4.39 4.71 3i3uB1 THR 73 HB 0.14 0.00 0.14 -0.04 4.32 4.56 3i3uB1 THR 73 HG23 0.46 -0.02 -0.30 -0.04 1.22 1.31 3i3uB1 TYR 74 H 0.15 0.58 0.37 -0.55 8.29 8.84 3i3uB1 TYR 74 HA 0.08 0.21 0.92 -0.75 4.56 5.01 3i3uB1 TYR 74 HB2 -0.04 -0.01 0.09 -0.04 3.06 3.05 3i3uB1 TYR 74 HB3 -0.04 -0.06 -0.06 -0.04 2.98 2.79 3i3uB1 TYR 74 HD2 -0.11 0.12 -0.02 -0.04 7.15 7.10 3i3uB1 TYR 74 HE2 -0.19 -0.01 -0.17 -0.04 6.85 6.44 3i3uB1 VAL 75 H 0.19 0.52 0.15 -0.55 8.24 8.55 3i3uB1 VAL 75 HA 0.11 0.30 0.92 -0.75 4.13 4.70 3i3uB1 VAL 75 HB 0.05 -0.05 -0.02 -0.04 2.12 2.06 3i3uB1 VAL 75 HG13 0.03 -0.03 -0.28 -0.04 0.97 0.66 3i3uB1 VAL 75 HG23 -0.12 0.01 -0.29 -0.04 0.95 0.51 3i3uB1 VAL 76 H 0.07 0.60 0.38 -0.55 8.24 8.74 3i3uB1 VAL 76 HA 0.07 0.25 1.13 -0.75 4.13 4.82 3i3uB1 VAL 76 HB -0.04 -0.06 0.05 -0.04 2.12 2.03 3i3uB1 VAL 76 HG13 -0.02 0.02 -0.17 -0.04 0.97 0.76 3i3uB1 VAL 76 HG23 -0.02 0.02 0.00 -0.04 0.95 0.91 3i3uB1 TYR 77 H -0.06 0.36 0.26 -0.55 8.29 8.29 3i3uB1 TYR 77 HA 0.03 0.17 0.91 -0.75 4.56 4.93 3i3uB1 TYR 77 HB2 0.04 0.11 0.11 -0.04 3.06 3.29 3i3uB1 TYR 77 HB3 0.03 -0.01 -0.16 -0.04 2.98 2.79 3i3uB1 TYR 77 HD2 0.02 0.09 -0.14 -0.04 7.15 7.08 3i3uB1 TYR 77 HE2 0.01 0.03 -0.09 -0.04 6.85 6.76 3i3uB1 ASP 78 H 0.16 0.28 0.07 -0.55 8.40 8.37 3i3uB1 ASP 78 HA -0.13 0.13 0.59 -0.75 4.63 4.47 3i3uB1 ASP 78 HB2 0.02 -0.07 0.05 -0.04 2.71 2.67 3i3uB1 ASP 78 HB3 0.07 0.12 0.54 -0.04 2.70 3.38 3i3uB1 THR 83 HA 0.04 0.04 0.18 -0.75 4.39 3.90 3i3uB1 THR 83 HB 0.02 -0.09 0.22 -0.04 4.32 4.43 3i3uB1 THR 83 HG23 0.04 0.04 -0.01 -0.04 1.22 1.25 3i3uB1 THR 84 H 0.02 -0.08 0.22 -0.55 8.28 7.89 3i3uB1 THR 84 HA 0.02 0.27 0.92 -0.75 4.39 4.84 3i3uB1 THR 84 HB 0.01 0.03 0.07 -0.04 4.32 4.38 3i3uB1 THR 84 HG23 0.02 0.03 -0.13 -0.04 1.22 1.10 3i3uB1 LEU 85 H -0.00 -0.02 0.19 -0.55 8.37 7.99 3i3uB1 LEU 85 HA -0.02 0.11 0.44 -0.75 4.35 4.12 3i3uB1 LEU 85 HB2 -0.02 -0.06 0.21 -0.04 1.64 1.73 3i3uB1 LEU 85 HB3 -0.04 0.08 -0.04 -0.04 1.64 1.60 3i3uB1 LEU 85 HG -0.03 0.02 0.08 -0.04 1.64 1.67 3i3uB1 LEU 85 HD13 -0.04 0.08 0.17 -0.04 0.93 1.10 3i3uB1 LEU 85 HD23 -0.02 0.00 0.05 -0.04 0.89 0.89 3i3uB1 GLY 86 H -0.01 0.07 -0.18 -0.55 8.43 7.76 3i3uB1 GLY 86 HA2 -0.04 0.09 0.25 -0.51 4.01 3.80 3i3uB1 GLY 86 HA3 -0.02 0.10 0.11 -0.51 4.01 3.69 3i3uB1 LYS 87 H -0.02 0.05 -0.41 -0.55 8.42 7.48 3i3uB1 LYS 87 HA -0.09 0.09 0.28 -0.75 4.32 3.85 3i3uB1 LYS 87 HB2 -0.01 -0.02 0.12 -0.04 1.87 1.92 3i3uB1 LYS 87 HB3 -0.02 0.03 -0.04 -0.04 1.79 1.71 3i3uB1 LYS 87 HG2 -0.04 0.02 0.01 -0.04 1.46 1.41 3i3uB1 LYS 87 HG3 -0.11 -0.01 -0.02 -0.04 1.46 1.28 3i3uB1 LYS 87 HD2 0.02 -0.06 -0.03 -0.04 1.69 1.58 3i3uB1 LYS 87 HD3 0.05 0.06 0.10 -0.04 1.68 1.85 3i3uB1 LYS 87 HE2 -0.06 -0.03 -0.03 -0.04 2.99 2.83 3i3uB1 LYS 87 HE3 0.18 0.05 0.02 -0.04 2.99 3.20 3i3uB1 THR 88 H -0.02 0.71 -0.04 -0.55 8.28 8.37 3i3uB1 THR 88 HA -0.02 0.02 0.34 -0.75 4.39 3.98 3i3uB1 THR 88 HB -0.03 -0.00 0.12 -0.04 4.32 4.37 3i3uB1 THR 88 HG23 -0.02 -0.01 -0.06 -0.04 1.22 1.10 3i3uB1 ALA 89 H -0.04 0.51 -0.13 -0.55 8.40 8.19 3i3uB1 ALA 89 HA -0.05 -0.03 0.38 -0.75 4.34 3.89 3i3uB1 ALA 89 HB3 -0.06 0.01 0.10 -0.04 1.41 1.41 3i3uB1 LEU 90 H -0.06 0.74 -0.14 -0.55 8.37 8.36 3i3uB1 LEU 90 HA -0.06 -0.01 0.33 -0.75 4.35 3.86 3i3uB1 LEU 90 HB2 -0.10 -0.04 -0.04 -0.04 1.64 1.42 3i3uB1 LEU 90 HB3 -0.09 0.10 0.15 -0.04 1.64 1.76 3i3uB1 LEU 90 HG -0.11 -0.01 -0.27 -0.04 1.64 1.21 3i3uB1 LEU 90 HD13 -0.12 0.02 -0.23 -0.04 0.93 0.55 3i3uB1 LEU 90 HD23 -0.21 -0.02 -0.06 -0.04 0.89 0.56 3i3uB1 LEU 91 H -0.05 0.81 -0.03 -0.55 8.37 8.55 3i3uB1 LEU 91 HA -0.04 -0.01 0.39 -0.75 4.35 3.94 3i3uB1 LEU 91 HB2 -0.03 -0.05 0.06 -0.04 1.64 1.57 3i3uB1 LEU 91 HB3 -0.03 0.12 0.17 -0.04 1.64 1.86 3i3uB1 LEU 91 HG -0.01 0.01 -0.24 -0.04 1.64 1.35 3i3uB1 LEU 91 HD13 -0.02 -0.01 0.01 -0.04 0.93 0.87 3i3uB1 LEU 91 HD23 -0.01 -0.02 -0.04 -0.04 0.89 0.77 3i3uB1 VAL 92 H -0.03 0.51 -0.20 -0.55 8.24 7.97 3i3uB1 VAL 92 HA -0.00 -0.01 0.41 -0.75 4.13 3.78 3i3uB1 VAL 92 HB -0.04 0.12 0.15 -0.04 2.12 2.32 3i3uB1 VAL 92 HG13 -0.00 -0.02 -0.17 -0.04 0.97 0.74 3i3uB1 VAL 92 HG23 -0.02 0.02 -0.03 -0.04 0.95 0.88 3i3uB1 LEU 93 H -0.02 0.52 -0.06 -0.55 8.37 8.26 3i3uB1 LEU 93 HA 0.15 0.01 0.34 -0.75 4.35 4.10 3i3uB1 LEU 93 HB2 -0.01 0.12 0.11 -0.04 1.64 1.82 3i3uB1 LEU 93 HB3 0.06 -0.02 -0.14 -0.04 1.64 1.50 3i3uB1 LEU 93 HG -0.12 0.02 0.02 -0.04 1.64 1.52 3i3uB1 LEU 93 HD13 -0.08 -0.02 -0.14 -0.04 0.93 0.65 3i3uB1 LEU 93 HD23 -0.43 -0.00 -0.07 -0.04 0.89 0.35 3i3uB1 LEU 94 H -0.00 0.58 -0.07 -0.55 8.37 8.33 3i3uB1 LEU 94 HA 0.02 0.25 0.39 -0.75 4.35 4.26 3i3uB1 LEU 94 HB2 -0.03 -0.01 0.07 -0.04 1.64 1.63 3i3uB1 LEU 94 HB3 -0.04 -0.04 0.04 -0.04 1.64 1.56 3i3uB1 LEU 94 HG -0.07 0.17 0.03 -0.04 1.64 1.73 3i3uB1 LEU 94 HD13 -0.10 -0.02 -0.04 -0.04 0.93 0.73 3i3uB1 LEU 94 HD23 -0.12 0.07 0.07 -0.04 0.89 0.87 3i3uB1 SER 95 H 0.01 0.50 -0.26 -0.55 8.46 8.17 3i3uB1 SER 95 HA -0.01 -0.00 0.49 -0.75 4.49 4.21 3i3uB1 SER 95 HB2 0.01 0.11 0.17 -0.04 3.95 4.19 3i3uB1 SER 95 HB3 -0.00 -0.11 0.05 -0.04 3.93 3.82 3i3uB1 ALA 96 H 0.06 0.52 -0.12 -0.55 8.40 8.31 3i3uB1 ALA 96 HA -0.02 -0.02 0.44 -0.75 4.34 3.98 3i3uB1 ALA 96 HB3 0.16 -0.00 0.13 -0.04 1.41 1.65 3i3uB1 GLY 97 H -0.01 0.26 -0.69 -0.55 8.43 7.45 3i3uB1 GLY 97 HA2 -0.06 0.01 0.29 -0.51 4.01 3.74 3i3uB1 GLY 97 HA3 -0.16 0.09 0.81 -0.51 4.01 4.24 3i3uB1 PHE 98 H 0.05 0.24 -0.12 -0.55 8.34 7.96 3i3uB1 PHE 98 HA 0.05 0.08 0.46 -0.75 4.62 4.46 3i3uB1 PHE 98 HB2 0.04 -0.03 -0.08 -0.04 3.15 3.03 3i3uB1 PHE 98 HB3 0.17 0.03 -0.04 -0.04 3.06 3.17 3i3uB1 PHE 98 HD2 0.07 0.04 0.02 -0.04 7.28 7.37 3i3uB1 PHE 98 HE2 0.04 -0.02 -0.09 -0.04 7.38 7.28 3i3uB1 PHE 98 HZ 0.02 0.14 0.04 -0.04 7.32 7.48 3i3uB1 GLU 99 H 0.24 0.26 0.16 -0.55 8.60 8.72 3i3uB1 GLU 99 HA 0.00 0.12 0.76 -0.75 4.29 4.42 3i3uB1 GLU 99 HB2 0.11 0.08 0.19 -0.04 2.09 2.43 3i3uB1 GLU 99 HB3 0.11 -0.04 0.03 -0.04 1.99 2.05 3i3uB1 GLU 99 HG2 0.05 0.07 -0.05 -0.04 2.34 2.37 3i3uB1 GLU 99 HG3 0.07 -0.03 0.02 -0.04 2.34 2.36 3i3uB1 ALA 100 H -0.19 0.27 0.13 -0.55 8.40 8.07 3i3uB1 ALA 100 HA 0.07 0.31 0.92 -0.75 4.34 4.89 3i3uB1 ALA 100 HB3 0.03 -0.02 -0.11 -0.04 1.41 1.26 3i3uB1 TYR 101 H 0.10 0.60 0.42 -0.55 8.29 8.86 3i3uB1 TYR 101 HA -0.06 0.30 0.80 -0.75 4.56 4.85 3i3uB1 TYR 101 HB2 -0.04 -0.10 -0.11 -0.04 3.06 2.78 3i3uB1 TYR 101 HB3 -0.03 -0.08 -0.13 -0.04 2.98 2.70 3i3uB1 TYR 101 HD2 0.03 0.01 -0.40 -0.04 7.15 6.75 3i3uB1 TYR 101 HE2 0.06 0.05 -0.08 -0.04 6.85 6.83 3i3uB1 GLU 102 H -0.05 0.67 0.43 -0.55 8.60 9.10 3i3uB1 GLU 102 HA 0.01 0.21 1.05 -0.75 4.29 4.80 3i3uB1 GLU 102 HB2 -0.26 -0.01 -0.03 -0.04 2.09 1.76 3i3uB1 GLU 102 HB3 -0.63 -0.01 0.01 -0.04 1.99 1.31 3i3uB1 GLU 102 HG2 0.15 0.06 -0.24 -0.04 2.34 2.28 3i3uB1 GLU 102 HG3 0.03 0.15 0.09 -0.04 2.34 2.57 3i3uB1 LEU 103 H 0.13 0.57 0.17 -0.55 8.37 8.70 3i3uB1 LEU 103 HA 0.09 0.08 0.50 -0.75 4.35 4.27 3i3uB1 LEU 103 HB2 0.10 -0.02 -0.09 -0.04 1.64 1.59 3i3uB1 LEU 103 HB3 0.20 -0.10 0.09 -0.04 1.64 1.79 3i3uB1 LEU 103 HG 0.05 0.20 -0.24 -0.04 1.64 1.62 3i3uB1 LEU 103 HD13 0.02 -0.01 -0.05 -0.04 0.93 0.85 3i3uB1 LEU 103 HD23 -0.17 -0.02 -0.08 -0.04 0.89 0.58 3i3uB1 ALA 104 H 0.14 0.37 0.19 -0.55 8.40 8.55 3i3uB1 ALA 104 HA 0.09 0.11 0.13 -0.75 4.34 3.92 3i3uB1 ALA 104 HB3 0.02 -0.03 0.04 -0.04 1.41 1.40