============================================================================= 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 5 0.840 15.547 25.823 26.778 -99.200 -91.000 TYR 9 0.840 9.007 21.021 19.296 -99.200 -91.000 HIS 25 0.900 12.496 26.557 40.538 -99.200 -91.000 TYR 28 0.840 8.092 27.207 50.181 -99.200 -91.000 PHE 32 1.000 15.363 26.419 66.115 -99.200 -91.000 TRP 46 1.040 13.856 20.536 51.857 -99.200 -91.000 TRP6 46 1.020 13.358 18.852 50.326 -99.200 -91.000 TYR 60 0.840 6.919 17.651 44.578 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1s1i91 ILE 9 HA -0.09 -0.07 0.19 -0.75 4.18 3.46 1s1i91 ILE 9 HB -0.07 -0.07 0.02 -0.04 1.89 1.74 1s1i91 ILE 9 HG12 -0.10 -0.01 0.01 -0.04 1.49 1.35 1s1i91 ILE 9 HG13 -0.07 0.01 0.01 -0.04 1.21 1.12 1s1i91 ILE 9 HG23 -0.05 -0.01 -0.09 -0.04 0.93 0.74 1s1i91 ILE 9 HD13 -0.11 -0.00 0.03 -0.04 0.88 0.75 1s1i91 THR 10 H -0.06 0.12 -0.16 -0.55 8.28 7.63 1s1i91 THR 10 HA -0.03 0.21 0.55 -0.75 4.39 4.36 1s1i91 THR 10 HB -0.02 -0.05 0.09 -0.04 4.32 4.30 1s1i91 THR 10 HG23 -0.02 0.04 0.03 -0.04 1.22 1.23 1s1i91 GLY 11 H -0.03 0.18 0.18 -0.55 8.43 8.21 1s1i91 GLY 11 HA2 -0.03 0.04 1.01 -0.51 4.01 4.52 1s1i91 GLY 11 HA3 -0.02 0.22 0.40 -0.51 4.01 4.10 1s1i91 LYS 12 H -0.18 -0.27 0.30 -0.55 8.42 7.72 1s1i91 LYS 12 HA -0.10 0.16 0.64 -0.75 4.32 4.27 1s1i91 LYS 12 HB2 -0.31 -0.04 0.07 -0.04 1.87 1.55 1s1i91 LYS 12 HB3 -0.20 -0.02 0.02 -0.04 1.79 1.55 1s1i91 LYS 12 HG2 -0.10 -0.01 0.08 -0.04 1.46 1.39 1s1i91 LYS 12 HG3 -0.11 0.07 -0.16 -0.04 1.46 1.22 1s1i91 LYS 12 HD2 -0.14 0.02 -0.05 -0.04 1.69 1.47 1s1i91 LYS 12 HD3 -0.13 -0.04 -0.01 -0.04 1.68 1.47 1s1i91 LYS 12 HE2 -0.08 -0.03 0.00 -0.04 2.99 2.84 1s1i91 LYS 12 HE3 -0.09 0.03 -0.02 -0.04 2.99 2.87 1s1i91 TYR 13 H -0.35 -0.14 0.22 -0.55 8.29 7.47 1s1i91 TYR 13 HA -0.03 0.11 0.61 -0.75 4.56 4.50 1s1i91 TYR 13 HB2 -0.05 0.00 -0.04 -0.04 3.06 2.93 1s1i91 TYR 13 HB3 -0.04 0.00 -0.10 -0.04 2.98 2.79 1s1i91 TYR 13 HD2 -0.02 0.03 0.02 -0.04 7.15 7.14 1s1i91 TYR 13 HE2 -0.00 0.02 -0.00 -0.04 6.85 6.82 1s1i91 GLY 14 H 0.08 0.10 0.00 -0.55 8.43 8.06 1s1i91 GLY 14 HA2 0.00 0.12 0.04 -0.51 4.01 3.66 1s1i91 GLY 14 HA3 0.01 -0.02 0.30 -0.51 4.01 3.79 1s1i91 VAL 15 H -0.03 0.20 0.08 -0.55 8.24 7.94 1s1i91 VAL 15 HA -0.09 0.20 0.80 -0.75 4.13 4.29 1s1i91 VAL 15 HB -0.12 0.05 0.06 -0.04 2.12 2.08 1s1i91 VAL 15 HG13 -0.04 -0.01 -0.13 -0.04 0.97 0.76 1s1i91 VAL 15 HG23 -0.05 -0.02 0.09 -0.04 0.95 0.94 1s1i91 ARG 16 H -0.22 0.00 -0.13 -0.55 8.46 7.56 1s1i91 ARG 16 HA -0.33 0.17 0.70 -0.75 4.34 4.13 1s1i91 ARG 16 HB2 -0.17 -0.06 0.13 -0.04 1.90 1.76 1s1i91 ARG 16 HB3 -0.11 -0.06 -0.17 -0.04 1.80 1.42 1s1i91 ARG 16 HG2 -0.11 0.14 -0.54 -0.04 1.67 1.12 1s1i91 ARG 16 HG3 0.00 -0.00 -0.15 -0.04 1.67 1.48 1s1i91 ARG 16 HD2 0.09 0.02 -0.24 -0.04 3.22 3.05 1s1i91 ARG 16 HD3 -0.09 0.00 -0.17 -0.04 3.22 2.91 1s1i91 TYR 17 H -0.09 0.16 0.12 -0.55 8.29 7.93 1s1i91 TYR 17 HA -0.00 0.28 1.48 -0.75 4.56 5.56 1s1i91 TYR 17 HB2 -0.02 -0.04 0.12 -0.04 3.06 3.07 1s1i91 TYR 17 HB3 -0.01 0.12 0.04 -0.04 2.98 3.09 1s1i91 TYR 17 HD2 -0.01 -0.04 0.02 -0.04 7.15 7.07 1s1i91 TYR 17 HE2 -0.01 -0.01 -0.05 -0.04 6.85 6.73 1s1i91 GLY 18 H 0.10 0.12 0.14 -0.55 8.43 8.25 1s1i91 GLY 18 HA2 0.03 0.40 0.71 -0.51 4.01 4.64 1s1i91 GLY 18 HA3 0.03 -0.03 0.37 -0.51 4.01 3.87 1s1i91 SER 19 H 0.03 0.01 0.09 -0.55 8.46 8.04 1s1i91 SER 19 HA 0.02 0.00 0.24 -0.75 4.49 4.00 1s1i91 SER 19 HB2 0.03 -0.04 -0.06 -0.04 3.95 3.84 1s1i91 SER 19 HB3 0.04 0.18 0.05 -0.04 3.93 4.17 1s1i91 SER 20 H 0.03 0.04 -0.42 -0.55 8.46 7.56 1s1i91 SER 20 HA 0.02 0.08 0.38 -0.75 4.49 4.22 1s1i91 SER 20 HB2 0.04 -0.04 -0.12 -0.04 3.95 3.79 1s1i91 SER 20 HB3 0.03 -0.04 -0.10 -0.04 3.93 3.77 1s1i91 LEU 21 H 0.04 0.42 0.10 -0.55 8.37 8.39 1s1i91 LEU 21 HA 0.05 0.13 0.62 -0.75 4.35 4.40 1s1i91 LEU 21 HB2 0.04 0.11 0.12 -0.04 1.64 1.86 1s1i91 LEU 21 HB3 0.10 -0.00 0.05 -0.04 1.64 1.74 1s1i91 LEU 21 HG 0.05 0.04 0.07 -0.04 1.64 1.75 1s1i91 LEU 21 HD13 0.02 -0.02 -0.13 -0.04 0.93 0.76 1s1i91 LEU 21 HD23 0.02 -0.00 0.02 -0.04 0.89 0.89 1s1i91 ARG 22 H 0.05 0.33 0.09 -0.55 8.46 8.37 1s1i91 ARG 22 HA 0.03 0.15 0.70 -0.75 4.34 4.46 1s1i91 ARG 22 HB2 0.02 -0.16 0.08 -0.04 1.90 1.80 1s1i91 ARG 22 HB3 0.03 0.04 -0.67 -0.04 1.80 1.15 1s1i91 ARG 22 HG2 0.01 0.05 -0.67 -0.04 1.67 1.02 1s1i91 ARG 22 HG3 0.02 0.09 -0.36 -0.04 1.67 1.37 1s1i91 ARG 22 HD2 0.02 0.17 -0.26 -0.04 3.22 3.10 1s1i91 ARG 22 HD3 0.03 0.07 -1.53 -0.04 3.22 1.74 1s1i91 ARG 23 H 0.01 0.07 -0.02 -0.55 8.46 7.96 1s1i91 ARG 23 HA 0.00 0.52 0.77 -0.75 4.34 4.88 1s1i91 ARG 23 HB2 -0.00 -0.08 0.17 -0.04 1.90 1.95 1s1i91 ARG 23 HB3 -0.01 0.05 0.08 -0.04 1.80 1.88 1s1i91 ARG 23 HG2 -0.01 0.26 0.07 -0.04 1.67 1.95 1s1i91 ARG 23 HG3 -0.00 -0.11 -0.06 -0.04 1.67 1.45 1s1i91 ARG 23 HD2 -0.01 0.02 0.04 -0.04 3.22 3.23 1s1i91 ARG 23 HD3 -0.01 0.02 0.04 -0.04 3.22 3.23 1s1i91 GLN 24 H 0.01 -0.27 -0.19 -0.55 8.47 7.48 1s1i91 GLN 24 HA -0.02 0.26 0.64 -0.75 4.36 4.49 1s1i91 GLN 24 HB2 -0.01 0.04 0.03 -0.04 2.15 2.17 1s1i91 GLN 24 HB3 0.01 -0.02 -0.11 -0.04 2.02 1.86 1s1i91 GLN 24 HG2 0.02 -0.09 -0.07 -0.04 2.40 2.22 1s1i91 GLN 24 HG3 0.02 0.00 -0.54 -0.04 2.39 1.82 1s1i91 GLN 24 HE21 0.02 0.00 -0.01 -0.04 6.97 6.94 1s1i91 GLN 24 HE22 0.02 -0.05 -0.07 -0.04 7.69 7.55 1s1i91 VAL 25 H 0.02 -0.23 0.08 -0.55 8.24 7.57 1s1i91 VAL 25 HA 0.04 0.10 0.74 -0.75 4.13 4.26 1s1i91 VAL 25 HB 0.04 -0.02 0.08 -0.04 2.12 2.18 1s1i91 VAL 25 HG13 0.06 0.05 0.06 -0.04 0.97 1.10 1s1i91 VAL 25 HG23 0.04 0.02 -0.03 -0.04 0.95 0.94 1s1i91 LYS 26 H 0.06 0.22 0.13 -0.55 8.42 8.28 1s1i91 LYS 26 HA -0.03 0.14 0.20 -0.75 4.32 3.88 1s1i91 LYS 26 HB2 -0.00 0.38 0.09 -0.04 1.87 2.29 1s1i91 LYS 26 HB3 -0.03 0.03 -0.28 -0.04 1.79 1.47 1s1i91 LYS 26 HG2 -0.05 0.31 -0.03 -0.04 1.46 1.65 1s1i91 LYS 26 HG3 -0.07 0.21 -0.10 -0.04 1.46 1.46 1s1i91 LYS 26 HD2 0.00 -0.13 -0.09 -0.04 1.69 1.43 1s1i91 LYS 26 HD3 0.01 -0.06 -0.16 -0.04 1.68 1.42 1s1i91 LYS 26 HE2 -0.10 -0.05 -0.03 -0.04 2.99 2.77 1s1i91 LYS 26 HE3 -0.08 0.07 -0.04 -0.04 2.99 2.90 1s1i91 LYS 27 H 0.02 -0.69 -0.49 -0.55 8.42 6.70 1s1i91 LYS 27 HA -0.01 0.09 0.17 -0.75 4.32 3.82 1s1i91 LYS 27 HB2 -0.01 -0.16 -0.78 -0.04 1.87 0.88 1s1i91 LYS 27 HB3 -0.03 0.02 -0.14 -0.04 1.79 1.60 1s1i91 LYS 27 HG2 -0.01 0.40 -0.07 -0.04 1.46 1.74 1s1i91 LYS 27 HG3 -0.01 -0.09 -0.02 -0.04 1.46 1.30 1s1i91 LYS 27 HD2 -0.02 -0.07 0.04 -0.04 1.69 1.60 1s1i91 LYS 27 HD3 -0.01 0.02 0.13 -0.04 1.68 1.77 1s1i91 LYS 27 HE2 -0.01 0.12 0.11 -0.04 2.99 3.16 1s1i91 LYS 27 HE3 -0.01 -0.08 0.05 -0.04 2.99 2.91 1s1i91 LEU 28 H 0.02 -0.44 -0.07 -0.55 8.37 7.33 1s1i91 LEU 28 HA -0.10 0.13 0.56 -0.75 4.35 4.19 1s1i91 LEU 28 HB2 0.03 -0.02 0.13 -0.04 1.64 1.74 1s1i91 LEU 28 HB3 0.02 0.13 0.30 -0.04 1.64 2.04 1s1i91 LEU 28 HG 0.08 0.01 0.12 -0.04 1.64 1.81 1s1i91 LEU 28 HD13 0.14 -0.13 0.22 -0.04 0.93 1.12 1s1i91 LEU 28 HD23 0.09 0.07 -0.19 -0.04 0.89 0.82 1s1i91 GLU 29 H 0.09 0.03 -0.11 -0.55 8.60 8.06 1s1i91 GLU 29 HA 0.04 0.04 -0.21 -0.75 4.29 3.41 1s1i91 GLU 29 HB2 0.11 0.03 -0.34 -0.04 2.09 1.85 1s1i91 GLU 29 HB3 0.11 -0.31 0.00 -0.04 1.99 1.75 1s1i91 GLU 29 HG2 0.03 0.44 0.08 -0.04 2.34 2.86 1s1i91 GLU 29 HG3 0.09 -0.09 0.02 -0.04 2.34 2.32 1s1i91 ILE 30 H 0.04 0.15 0.05 -0.55 8.25 7.93 1s1i91 ILE 30 HA -0.05 0.16 0.65 -0.75 4.18 4.19 1s1i91 ILE 30 HB -0.02 0.08 0.12 -0.04 1.89 2.03 1s1i91 ILE 30 HG12 -0.08 0.07 0.08 -0.04 1.49 1.51 1s1i91 ILE 30 HG13 -0.03 -0.00 0.01 -0.04 1.21 1.15 1s1i91 ILE 30 HG23 0.03 -0.02 -0.02 -0.04 0.93 0.88 1s1i91 ILE 30 HD13 0.00 -0.01 -0.10 -0.04 0.88 0.73 1s1i91 GLN 31 H 0.08 0.02 0.01 -0.55 8.47 8.04 1s1i91 GLN 31 HA 0.15 -0.03 0.42 -0.75 4.36 4.15 1s1i91 GLN 31 HB2 0.10 0.04 0.11 -0.04 2.15 2.36 1s1i91 GLN 31 HB3 0.08 0.12 -0.01 -0.04 2.02 2.18 1s1i91 GLN 31 HG2 0.05 -0.32 0.16 -0.04 2.40 2.25 1s1i91 GLN 31 HG3 0.35 0.05 0.09 -0.04 2.39 2.84 1s1i91 GLN 31 HE21 -0.32 0.05 0.00 -0.04 6.97 6.66 1s1i91 GLN 31 HE22 -0.93 -0.01 0.02 -0.04 7.69 6.72 1s1i91 GLN 32 H 0.07 0.15 0.13 -0.55 8.47 8.28 1s1i91 GLN 32 HA -0.14 -0.05 0.35 -0.75 4.36 3.77 1s1i91 GLN 32 HB2 0.03 0.34 -0.06 -0.04 2.15 2.43 1s1i91 GLN 32 HB3 -0.12 0.01 0.22 -0.04 2.02 2.08 1s1i91 GLN 32 HG2 0.13 0.04 0.02 -0.04 2.40 2.54 1s1i91 GLN 32 HG3 -0.17 -0.34 0.18 -0.04 2.39 2.01 1s1i91 GLN 32 HE21 0.29 0.00 -0.10 -0.04 6.97 7.12 1s1i91 GLN 32 HE22 0.28 0.15 -0.25 -0.04 7.69 7.83 1s1i91 HIS 33 H 0.11 -0.61 -0.15 -0.55 8.41 7.21 1s1i91 HIS 33 HA 0.00 0.06 0.45 -0.75 4.63 4.39 1s1i91 HIS 33 HB2 0.00 0.60 0.03 -0.04 3.26 3.85 1s1i91 HIS 33 HB3 -0.01 -0.13 0.04 -0.04 3.20 3.06 1s1i91 HIS 33 HD2 -0.00 -0.09 0.07 -0.04 6.97 6.91 1s1i91 HIS 33 HE1 0.01 -0.24 0.06 -0.04 7.75 7.54 1s1i91 ALA 34 H 0.13 -0.35 0.16 -0.55 8.40 7.80 1s1i91 ALA 34 HA -0.04 0.11 0.38 -0.75 4.34 4.04 1s1i91 ALA 34 HB3 -0.01 -0.01 0.06 -0.04 1.41 1.41 1s1i91 ARG 35 H -0.25 0.07 0.18 -0.55 8.46 7.90 1s1i91 ARG 35 HA -0.15 0.17 0.54 -0.75 4.34 4.14 1s1i91 ARG 35 HB2 -0.13 0.22 0.04 -0.04 1.90 2.00 1s1i91 ARG 35 HB3 -0.12 -0.02 0.11 -0.04 1.80 1.74 1s1i91 ARG 35 HG2 -0.24 -0.10 0.15 -0.04 1.67 1.44 1s1i91 ARG 35 HG3 -0.27 -0.02 -0.09 -0.04 1.67 1.25 1s1i91 ARG 35 HD2 -0.10 -0.02 -0.00 -0.04 3.22 3.06 1s1i91 ARG 35 HD3 -0.09 0.03 -0.03 -0.04 3.22 3.09 1s1i91 TYR 36 H -0.03 0.28 0.18 -0.55 8.29 8.18 1s1i91 TYR 36 HA -0.03 0.22 0.98 -0.75 4.56 4.98 1s1i91 TYR 36 HB2 -0.10 -0.05 -0.13 -0.04 3.06 2.74 1s1i91 TYR 36 HB3 -0.05 0.05 -0.08 -0.04 2.98 2.86 1s1i91 TYR 36 HD2 -0.09 -0.01 -0.10 -0.04 7.15 6.92 1s1i91 TYR 36 HE2 -0.05 -0.14 -0.02 -0.04 6.85 6.59 1s1i91 ASP 37 H 0.18 0.12 0.00 -0.55 8.40 8.16 1s1i91 ASP 37 HA 0.04 -0.08 0.14 -0.75 4.63 3.97 1s1i91 ASP 37 HB2 0.03 0.00 -0.11 -0.04 2.71 2.59 1s1i91 ASP 37 HB3 0.04 0.07 -0.06 -0.04 2.70 2.70 1s1i91 CYS 38 H 0.05 -0.12 -0.00 -0.55 8.50 7.88 1s1i91 CYS 38 HA 0.12 0.21 0.56 -0.75 4.58 4.71 1s1i91 CYS 38 HB2 0.09 0.26 0.14 -0.04 2.97 3.43 1s1i91 CYS 38 HB3 0.08 -0.04 -0.14 -0.04 2.97 2.84 1s1i91 SER 39 H 0.11 0.15 0.08 -0.55 8.46 8.26 1s1i91 SER 39 HA 0.06 0.12 0.34 -0.75 4.49 4.26 1s1i91 SER 39 HB2 0.08 0.05 0.11 -0.04 3.95 4.15 1s1i91 SER 39 HB3 0.11 -0.06 0.15 -0.04 3.93 4.09 1s1i91 PHE 40 H 0.20 0.12 -0.06 -0.55 8.34 8.05 1s1i91 PHE 40 HA 0.02 0.23 0.81 -0.75 4.62 4.92 1s1i91 PHE 40 HB2 0.01 0.01 0.06 -0.04 3.15 3.19 1s1i91 PHE 40 HB3 0.01 -0.01 0.21 -0.04 3.06 3.24 1s1i91 PHE 40 HD2 0.01 -0.01 -0.04 -0.04 7.28 7.20 1s1i91 PHE 40 HE2 0.01 -0.00 -0.04 -0.04 7.38 7.30 1s1i91 PHE 40 HZ 0.01 0.00 -0.03 -0.04 7.32 7.26 1s1i91 CYS 41 H -0.26 0.34 -0.06 -0.55 8.50 7.98 1s1i91 CYS 41 HA -0.23 0.07 0.26 -0.75 4.58 3.93 1s1i91 CYS 41 HB2 0.01 -0.01 0.11 -0.04 2.97 3.04 1s1i91 CYS 41 HB3 0.09 0.46 0.40 -0.04 2.97 3.88 1s1i91 GLY 42 H -0.04 0.46 -0.08 -0.55 8.43 8.23 1s1i91 GLY 42 HA2 -0.02 0.08 0.28 -0.51 4.01 3.84 1s1i91 GLY 42 HA3 -0.06 0.09 0.28 -0.51 4.01 3.80 1s1i91 LYS 43 H -0.01 -0.09 -0.67 -0.55 8.42 7.10 1s1i91 LYS 43 HA -0.02 0.17 0.20 -0.75 4.32 3.92 1s1i91 LYS 43 HB2 0.01 -0.08 0.11 -0.04 1.87 1.87 1s1i91 LYS 43 HB3 -0.00 0.01 -0.02 -0.04 1.79 1.73 1s1i91 LYS 43 HG2 0.01 -0.04 -0.03 -0.04 1.46 1.36 1s1i91 LYS 43 HG3 -0.01 0.05 -0.01 -0.04 1.46 1.45 1s1i91 LYS 43 HD2 -0.04 0.45 -0.16 -0.04 1.69 1.90 1s1i91 LYS 43 HD3 0.00 -0.08 -0.03 -0.04 1.68 1.53 1s1i91 LYS 43 HE2 -0.02 -0.03 0.05 -0.04 2.99 2.95 1s1i91 LYS 43 HE3 0.01 -0.07 -0.00 -0.04 2.99 2.88 1s1i91 LYS 44 H 0.01 0.04 -0.04 -0.55 8.42 7.88 1s1i91 LYS 44 HA -0.02 -0.02 -0.05 -0.75 4.32 3.47 1s1i91 LYS 44 HB2 -0.03 0.29 0.32 -0.04 1.87 2.41 1s1i91 LYS 44 HB3 -0.02 -0.07 -0.40 -0.04 1.79 1.25 1s1i91 LYS 44 HG2 -0.09 -0.05 -0.09 -0.04 1.46 1.19 1s1i91 LYS 44 HG3 -0.05 0.01 -0.06 -0.04 1.46 1.32 1s1i91 LYS 44 HD2 -0.04 0.01 -0.66 -0.04 1.69 0.96 1s1i91 LYS 44 HD3 -0.07 -0.04 -0.08 -0.04 1.68 1.45 1s1i91 LYS 44 HE2 -0.03 0.01 -0.11 -0.04 2.99 2.82 1s1i91 LYS 44 HE3 -0.02 -0.01 -0.25 -0.04 2.99 2.67 1s1i91 THR 45 H 0.01 -0.03 0.02 -0.55 8.28 7.74 1s1i91 THR 45 HA 0.01 0.07 0.51 -0.75 4.39 4.23 1s1i91 THR 45 HB 0.03 0.08 0.01 -0.04 4.32 4.39 1s1i91 THR 45 HG23 0.01 -0.00 -0.10 -0.04 1.22 1.08 1s1i91 VAL 46 H 0.03 0.38 0.33 -0.55 8.24 8.43 1s1i91 VAL 46 HA 0.11 0.02 0.12 -0.75 4.13 3.62 1s1i91 VAL 46 HB 0.12 0.19 -0.41 -0.04 2.12 1.98 1s1i91 VAL 46 HG13 0.12 -0.18 -0.17 -0.04 0.97 0.69 1s1i91 VAL 46 HG23 0.20 -0.06 -0.25 -0.04 0.95 0.80 1s1i91 LYS 47 H 0.17 0.19 -0.09 -0.55 8.42 8.15 1s1i91 LYS 47 HA 0.03 0.18 0.61 -0.75 4.32 4.38 1s1i91 LYS 47 HB2 0.04 0.08 -0.20 -0.04 1.87 1.76 1s1i91 LYS 47 HB3 0.08 -0.05 -0.08 -0.04 1.79 1.70 1s1i91 LYS 47 HG2 0.04 -0.04 -0.11 -0.04 1.46 1.30 1s1i91 LYS 47 HG3 0.05 0.09 -0.42 -0.04 1.46 1.14 1s1i91 LYS 47 HD2 0.01 0.06 0.03 -0.04 1.69 1.74 1s1i91 LYS 47 HD3 -0.00 -0.00 -0.03 -0.04 1.68 1.61 1s1i91 LYS 47 HE2 -0.10 0.12 -0.06 -0.04 2.99 2.91 1s1i91 LYS 47 HE3 -0.02 0.05 0.05 -0.04 2.99 3.04 1s1i91 ARG 48 H -0.01 0.17 0.02 -0.55 8.46 8.08 1s1i91 ARG 48 HA 0.59 -0.02 0.71 -0.75 4.34 4.87 1s1i91 ARG 48 HB2 0.41 0.31 -0.08 -0.04 1.90 2.49 1s1i91 ARG 48 HB3 -0.39 -0.08 -0.11 -0.04 1.80 1.18 1s1i91 ARG 48 HG2 -0.05 0.03 0.11 -0.04 1.67 1.72 1s1i91 ARG 48 HG3 -0.16 -0.03 -0.03 -0.04 1.67 1.42 1s1i91 ARG 48 HD2 -0.13 -0.07 0.02 -0.04 3.22 3.00 1s1i91 ARG 48 HD3 -0.22 -0.11 -0.02 -0.04 3.22 2.83 1s1i91 GLY 49 H 0.29 0.15 0.58 -0.55 8.43 8.90 1s1i91 GLY 49 HA2 0.09 -0.01 0.47 -0.51 4.01 4.05 1s1i91 GLY 49 HA3 0.08 -0.06 0.36 -0.51 4.01 3.88 1s1i91 ALA 50 H 0.05 -0.01 0.15 -0.55 8.40 8.04 1s1i91 ALA 50 HA 0.08 0.05 0.28 -0.75 4.34 3.98 1s1i91 ALA 50 HB3 0.03 -0.02 0.09 -0.04 1.41 1.47 1s1i91 ALA 51 H 0.09 0.02 0.14 -0.55 8.40 8.10 1s1i91 ALA 51 HA 0.09 -0.04 0.33 -0.75 4.34 3.96 1s1i91 ALA 51 HB3 0.01 0.05 -0.02 -0.04 1.41 1.40 1s1i91 GLY 52 H 0.05 0.07 0.08 -0.55 8.43 8.09 1s1i91 GLY 52 HA2 0.57 0.19 0.31 -0.51 4.01 4.57 1s1i91 GLY 52 HA3 0.03 -0.05 0.33 -0.51 4.01 3.80 1s1i91 ILE 53 H -0.19 0.91 0.06 -0.55 8.25 8.48 1s1i91 ILE 53 HA -1.05 0.22 0.50 -0.75 4.18 3.09 1s1i91 ILE 53 HB -0.27 0.02 -0.20 -0.04 1.89 1.40 1s1i91 ILE 53 HG12 -0.35 0.03 -0.09 -0.04 1.49 1.05 1s1i91 ILE 53 HG13 -0.18 -0.04 -0.08 -0.04 1.21 0.87 1s1i91 ILE 53 HG23 -0.08 0.07 -0.21 -0.04 0.93 0.68 1s1i91 ILE 53 HD13 -0.21 -0.06 -0.09 -0.04 0.88 0.48 1s1i91 TRP 54 H -0.92 0.51 0.25 -0.55 7.97 7.26 1s1i91 TRP 54 HA -0.00 -0.01 0.70 -0.75 4.62 4.55 1s1i91 TRP 54 HB2 0.01 -0.10 -0.51 -0.04 3.23 2.58 1s1i91 TRP 54 HB3 -0.01 -0.08 0.06 -0.04 3.23 3.16 1s1i91 TRP 54 HD1 -0.00 -0.07 -0.19 -0.04 7.22 6.91 1s1i91 TRP 54 HE1 -0.05 0.02 -0.13 -0.04 10.20 10.00 1s1i91 TRP 54 HE3 -0.03 0.27 -0.30 -0.04 7.59 7.49 1s1i91 TRP 54 HZ2 -0.09 0.04 0.09 -0.04 7.44 7.44 1s1i91 TRP 54 HZ3 -0.05 0.04 -0.21 -0.04 7.13 6.88 1s1i91 TRP 54 HH2 -0.10 -0.04 -0.54 -0.04 7.19 6.47 1s1i91 THR 55 H 0.18 0.41 0.25 -0.55 8.28 8.57 1s1i91 THR 55 HA 0.20 0.09 0.47 -0.75 4.39 4.40 1s1i91 THR 55 HB 0.05 0.04 -0.30 -0.04 4.32 4.07 1s1i91 THR 55 HG23 0.03 0.07 -0.10 -0.04 1.22 1.18 1s1i91 CYS 56 H 0.10 0.11 0.14 -0.55 8.50 8.31 1s1i91 CYS 56 HA 0.07 0.22 0.45 -0.75 4.58 4.56 1s1i91 CYS 56 HB2 0.05 -0.14 -0.51 -0.04 2.97 2.33 1s1i91 CYS 56 HB3 0.06 0.09 0.09 -0.04 2.97 3.17 1s1i91 SER 57 H 0.04 0.13 0.07 -0.55 8.46 8.16 1s1i91 SER 57 HA 0.03 0.02 0.31 -0.75 4.49 4.09 1s1i91 SER 57 HB2 0.04 0.02 -0.06 -0.04 3.95 3.91 1s1i91 SER 57 HB3 0.04 0.18 0.33 -0.04 3.93 4.44 1s1i91 CYS 58 H 0.04 0.23 -0.52 -0.55 8.50 7.70 1s1i91 CYS 58 HA 0.03 0.07 0.34 -0.75 4.58 4.26 1s1i91 CYS 58 HB2 0.03 -0.03 -0.12 -0.04 2.97 2.81 1s1i91 CYS 58 HB3 0.03 -0.01 -0.00 -0.04 2.97 2.95 1s1i91 CYS 59 H 0.04 0.16 0.09 -0.55 8.50 8.24 1s1i91 CYS 59 HA 0.06 0.05 0.35 -0.75 4.58 4.29 1s1i91 CYS 59 HB2 0.10 -0.01 0.05 -0.04 2.97 3.06 1s1i91 CYS 59 HB3 0.09 0.10 0.16 -0.04 2.97 3.29 1s1i91 LYS 60 H 0.03 0.07 -0.06 -0.55 8.42 7.91 1s1i91 LYS 60 HA 0.03 -0.11 0.21 -0.75 4.32 3.71 1s1i91 LYS 60 HB2 0.01 0.09 -0.01 -0.04 1.87 1.93 1s1i91 LYS 60 HB3 0.02 -0.04 0.06 -0.04 1.79 1.79 1s1i91 LYS 60 HG2 0.01 0.05 0.08 -0.04 1.46 1.56 1s1i91 LYS 60 HG3 0.01 0.03 0.02 -0.04 1.46 1.47 1s1i91 LYS 60 HD2 0.02 -0.01 0.06 -0.04 1.69 1.72 1s1i91 LYS 60 HD3 0.02 -0.14 0.06 -0.04 1.68 1.58 1s1i91 LYS 60 HE2 0.00 0.03 0.02 -0.04 2.99 3.00 1s1i91 LYS 60 HE3 0.01 0.03 0.02 -0.04 2.99 3.00 1s1i91 LYS 61 H 0.04 0.01 0.27 -0.55 8.42 8.18 1s1i91 LYS 61 HA 0.01 0.21 0.86 -0.75 4.32 4.64 1s1i91 LYS 61 HB2 0.02 -0.05 0.24 -0.04 1.87 2.04 1s1i91 LYS 61 HB3 0.05 0.11 0.11 -0.04 1.79 2.03 1s1i91 LYS 61 HG2 0.06 -0.09 -0.07 -0.04 1.46 1.32 1s1i91 LYS 61 HG3 0.09 -0.07 0.08 -0.04 1.46 1.52 1s1i91 LYS 61 HD2 0.07 0.16 0.33 -0.04 1.69 2.22 1s1i91 LYS 61 HD3 0.09 -0.51 0.27 -0.04 1.68 1.49 1s1i91 LYS 61 HE2 0.13 -0.22 0.06 -0.04 2.99 2.91 1s1i91 LYS 61 HE3 0.14 0.07 0.17 -0.04 2.99 3.33 1s1i91 THR 62 H -0.02 0.35 0.21 -0.55 8.28 8.27 1s1i91 THR 62 HA -0.05 0.10 0.45 -0.75 4.39 4.13 1s1i91 THR 62 HB -0.09 0.02 -0.02 -0.04 4.32 4.19 1s1i91 THR 62 HG23 -0.03 0.00 -0.23 -0.04 1.22 0.92 1s1i91 VAL 63 H -0.23 0.25 0.06 -0.55 8.24 7.76 1s1i91 VAL 63 HA -0.12 0.19 1.23 -0.75 4.13 4.68 1s1i91 VAL 63 HB -0.08 0.13 0.13 -0.04 2.12 2.27 1s1i91 VAL 63 HG13 -0.01 0.10 -0.05 -0.04 0.97 0.97 1s1i91 VAL 63 HG23 0.04 -0.07 -0.14 -0.04 0.95 0.74 1s1i91 ALA 64 H -0.17 0.10 0.18 -0.55 8.40 7.96 1s1i91 ALA 64 HA -0.41 0.17 0.69 -0.75 4.34 4.05 1s1i91 ALA 64 HB3 -0.13 0.00 0.13 -0.04 1.41 1.37 1s1i91 GLY 65 H -0.42 0.37 0.14 -0.55 8.43 7.98 1s1i91 GLY 65 HA2 0.14 0.07 0.55 -0.51 4.01 4.26 1s1i91 GLY 65 HA3 0.69 0.05 0.27 -0.51 4.01 4.52 1s1i91 GLY 66 H 0.40 0.64 0.07 -0.55 8.43 8.99 1s1i91 GLY 66 HA2 0.13 0.06 1.16 -0.51 4.01 4.84 1s1i91 GLY 66 HA3 0.05 -0.05 0.25 -0.51 4.01 3.76 1s1i91 ALA 67 H 0.21 -0.04 0.08 -0.55 8.40 8.11 1s1i91 ALA 67 HA 0.19 -0.12 0.22 -0.75 4.34 3.88 1s1i91 ALA 67 HB3 0.19 -0.01 0.06 -0.04 1.41 1.60 1s1i91 TYR 68 H 0.32 -0.03 0.12 -0.55 8.29 8.15 1s1i91 TYR 68 HA -0.15 -0.05 0.40 -0.75 4.56 4.00 1s1i91 TYR 68 HB2 -0.06 0.04 -0.04 -0.04 3.06 2.95 1s1i91 TYR 68 HB3 -0.03 -0.06 0.13 -0.04 2.98 2.98 1s1i91 TYR 68 HD2 -0.03 -0.09 -0.04 -0.04 7.15 6.95 1s1i91 TYR 68 HE2 -0.01 -0.06 -0.03 -0.04 6.85 6.70 1s1i91 THR 69 H -0.37 -0.09 0.05 -0.55 8.28 7.32 1s1i91 THR 69 HA -0.46 -0.23 0.39 -0.75 4.39 3.33 1s1i91 THR 69 HB -0.33 -0.17 0.04 -0.04 4.32 3.82 1s1i91 THR 69 HG23 0.08 -0.06 -0.27 -0.04 1.22 0.93 1s1i91 VAL 70 H -0.69 -0.02 0.08 -0.55 8.24 7.05 1s1i91 VAL 70 HA -0.98 0.08 0.27 -0.75 4.13 2.74 1s1i91 VAL 70 HB -0.67 -0.02 -0.02 -0.04 2.12 1.37 1s1i91 VAL 70 HG13 -0.36 -0.03 0.05 -0.04 0.97 0.59 1s1i91 VAL 70 HG23 0.58 0.01 -0.21 -0.04 0.95 1.28 1s1i91 SER 71 H -0.26 -0.05 -0.05 -0.55 8.46 7.56 1s1i91 SER 71 HA 0.01 0.12 0.53 -0.75 4.49 4.39 1s1i91 SER 71 HB2 -0.04 -0.04 0.12 -0.04 3.95 3.95 1s1i91 SER 71 HB3 -0.06 -0.03 0.05 -0.04 3.93 3.84 1s1i91 THR 72 H -0.02 0.09 0.18 -0.55 8.28 7.99 1s1i91 THR 72 HA -0.07 0.24 0.78 -0.75 4.39 4.59 1s1i91 THR 72 HB 0.00 0.06 -0.15 -0.04 4.32 4.19 1s1i91 THR 72 HG23 0.02 -0.03 0.10 -0.04 1.22 1.26 1s1i91 ALA 73 H 0.02 0.15 0.09 -0.55 8.40 8.11 1s1i91 ALA 73 HA 0.00 0.13 0.68 -0.75 4.34 4.40 1s1i91 ALA 73 HB3 0.02 0.01 0.06 -0.04 1.41 1.46 1s1i91 ALA 74 H 0.01 0.15 -0.03 -0.55 8.40 7.98 1s1i91 ALA 74 HA 0.01 -0.03 0.24 -0.75 4.34 3.80 1s1i91 ALA 74 HB3 0.01 0.08 0.04 -0.04 1.41 1.50 1s1i91 ALA 75 H 0.01 -0.00 -0.71 -0.55 8.40 7.15 1s1i91 ALA 75 HA 0.01 0.18 0.50 -0.75 4.34 4.28 1s1i91 ALA 75 HB3 0.01 0.12 0.03 -0.04 1.41 1.53 1s1i91 ALA 76 H -0.00 0.29 0.09 -0.55 8.40 8.24 1s1i91 ALA 76 HA 0.01 0.17 0.67 -0.75 4.34 4.43 1s1i91 ALA 76 HB3 -0.00 0.01 0.15 -0.04 1.41 1.52 1s1i91 THR 77 H 0.01 0.50 -0.11 -0.55 8.28 8.13 1s1i91 THR 77 HA 0.01 0.08 0.40 -0.75 4.39 4.13 1s1i91 THR 77 HB 0.01 0.01 0.13 -0.04 4.32 4.42 1s1i91 THR 77 HG23 0.01 0.01 -0.11 -0.04 1.22 1.09 1s1i91 VAL 78 H 0.01 0.10 0.02 -0.55 8.24 7.82 1s1i91 VAL 78 HA 0.01 0.13 0.65 -0.75 4.13 4.17 1s1i91 VAL 78 HB 0.00 0.03 0.09 -0.04 2.12 2.20 1s1i91 VAL 78 HG13 0.00 -0.01 0.03 -0.04 0.97 0.96 1s1i91 VAL 78 HG23 0.01 -0.01 0.13 -0.04 0.95 1.04 1s1i91 ARG 79 H 0.01 0.69 0.30 -0.55 8.46 8.90 1s1i91 ARG 79 HA 0.01 0.05 0.40 -0.75 4.34 4.04 1s1i91 ARG 79 HB2 0.01 0.10 -0.08 -0.04 1.90 1.89 1s1i91 ARG 79 HB3 0.01 -0.30 0.22 -0.04 1.80 1.69 1s1i91 ARG 79 HG2 0.01 -0.08 -0.00 -0.04 1.67 1.56 1s1i91 ARG 79 HG3 0.01 -0.04 0.15 -0.04 1.67 1.74 1s1i91 ARG 79 HD2 0.01 0.39 -0.36 -0.04 3.22 3.22 1s1i91 ARG 79 HD3 0.01 0.23 -0.13 -0.04 3.22 3.28 1s1i91 SER 80 H 0.01 0.09 0.13 -0.55 8.46 8.14 1s1i91 SER 80 HA 0.01 0.04 0.46 -0.75 4.49 4.25 1s1i91 SER 80 HB2 0.01 0.04 0.09 -0.04 3.95 4.05 1s1i91 SER 80 HB3 0.01 -0.02 0.13 -0.04 3.93 4.01 1s1i91 THR 81 H 0.01 0.07 0.11 -0.55 8.28 7.92 1s1i91 THR 81 HA 0.01 0.18 0.26 -0.75 4.39 4.09 1s1i91 THR 81 HB 0.01 0.03 0.11 -0.04 4.32 4.42 1s1i91 THR 81 HG23 0.01 -0.01 0.06 -0.04 1.22 1.24