============================================================================= 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. TRP 6 1.040 -19.804 0.511 123.795 -99.200 -91.000 TRP6 6 1.020 -22.136 0.847 123.722 -99.200 -91.000 TRP 42 1.040 6.428 22.813 104.791 -99.200 -91.000 TRP6 42 1.020 5.177 24.806 104.523 -99.200 -91.000 PHE 53 1.000 -12.527 28.724 105.225 -99.200 -91.000 TYR 59 0.840 5.260 18.086 106.411 -99.200 -91.000 HIS 69 0.900 -1.959 -3.793 112.234 -99.200 -91.000 PHE 99 1.000 -23.290 -1.789 110.066 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3ggvI1 PRO 1 HA 0.02 -0.11 0.20 -0.51 4.44 4.04 3ggvI1 PRO 1 HB2 -0.01 -0.03 -0.16 -0.04 2.28 2.03 3ggvI1 PRO 1 HB3 0.01 -0.02 -0.00 -0.04 2.02 1.97 3ggvI1 PRO 1 HG2 -0.02 0.02 0.01 -0.04 2.03 2.01 3ggvI1 PRO 1 HG3 0.04 -0.01 0.05 -0.04 2.03 2.06 3ggvI1 PRO 1 HD2 0.04 0.04 0.04 -0.04 3.68 3.77 3ggvI1 PRO 1 HD3 0.09 -0.03 0.05 -0.04 3.65 3.72 3ggvI1 GLN 2 H 0.02 0.15 0.12 -0.55 8.47 8.21 3ggvI1 GLN 2 HA 0.01 0.21 0.67 -0.75 4.36 4.49 3ggvI1 GLN 2 HB2 0.02 0.04 0.06 -0.04 2.15 2.23 3ggvI1 GLN 2 HB3 0.03 -0.05 0.11 -0.04 2.02 2.07 3ggvI1 GLN 2 HG2 0.03 -0.07 -0.20 -0.04 2.40 2.12 3ggvI1 GLN 2 HG3 0.02 0.05 0.02 -0.04 2.39 2.43 3ggvI1 GLN 2 HE21 0.02 -0.03 -0.02 -0.04 6.97 6.90 3ggvI1 GLN 2 HE22 0.01 0.06 0.01 -0.04 7.69 7.73 3ggvI1 ILE 3 H 0.00 0.26 0.02 -0.55 8.25 7.98 3ggvI1 ILE 3 HA 0.02 0.15 1.04 -0.75 4.18 4.63 3ggvI1 ILE 3 HB -0.01 -0.01 0.07 -0.04 1.89 1.90 3ggvI1 ILE 3 HG12 0.01 0.03 -0.01 -0.04 1.49 1.48 3ggvI1 ILE 3 HG13 0.01 -0.01 -0.51 -0.04 1.21 0.66 3ggvI1 ILE 3 HG23 -0.00 0.00 -0.09 -0.04 0.93 0.80 3ggvI1 ILE 3 HD13 -0.01 0.01 -0.10 -0.04 0.88 0.74 3ggvI1 THR 4 H 0.05 0.13 0.08 -0.55 8.28 8.00 3ggvI1 THR 4 HA -0.05 0.16 0.73 -0.75 4.39 4.48 3ggvI1 THR 4 HB 0.02 -0.06 0.13 -0.04 4.32 4.38 3ggvI1 THR 4 HG23 0.11 0.02 -0.01 -0.04 1.22 1.30 3ggvI1 LEU 5 H -0.37 0.12 0.11 -0.55 8.37 7.67 3ggvI1 LEU 5 HA -0.08 0.33 0.81 -0.75 4.35 4.66 3ggvI1 LEU 5 HB2 -0.28 -0.03 0.13 -0.04 1.64 1.41 3ggvI1 LEU 5 HB3 -0.14 0.04 0.16 -0.04 1.64 1.67 3ggvI1 LEU 5 HG -0.13 -0.06 -0.09 -0.04 1.64 1.31 3ggvI1 LEU 5 HD13 -0.13 -0.01 0.03 -0.04 0.93 0.78 3ggvI1 LEU 5 HD23 -0.06 0.03 -0.13 -0.04 0.89 0.69 3ggvI1 TRP 6 H 0.01 0.00 -0.20 -0.55 7.97 7.24 3ggvI1 TRP 6 HA -0.01 0.11 0.61 -0.75 4.62 4.59 3ggvI1 TRP 6 HB2 -0.00 -0.03 0.03 -0.04 3.23 3.19 3ggvI1 TRP 6 HB3 -0.00 0.02 0.03 -0.04 3.23 3.24 3ggvI1 TRP 6 HD1 0.00 -0.00 -0.00 -0.04 7.22 7.18 3ggvI1 TRP 6 HE1 0.00 0.01 0.01 -0.04 10.20 10.18 3ggvI1 TRP 6 HE3 -0.01 0.04 0.02 -0.04 7.59 7.60 3ggvI1 TRP 6 HZ2 -0.00 0.00 0.00 -0.04 7.44 7.40 3ggvI1 TRP 6 HZ3 -0.01 0.01 0.00 -0.04 7.13 7.09 3ggvI1 TRP 6 HH2 -0.01 0.00 -0.00 -0.04 7.19 7.15 3ggvI1 GLN 7 H 0.18 0.01 -0.05 -0.55 8.47 8.06 3ggvI1 GLN 7 HA 0.09 0.14 0.77 -0.75 4.36 4.61 3ggvI1 GLN 7 HB2 0.07 0.06 0.05 -0.04 2.15 2.29 3ggvI1 GLN 7 HB3 0.05 -0.08 0.22 -0.04 2.02 2.17 3ggvI1 GLN 7 HG2 0.05 0.01 0.06 -0.04 2.40 2.47 3ggvI1 GLN 7 HG3 0.10 -0.05 -0.05 -0.04 2.39 2.34 3ggvI1 GLN 7 HE21 0.03 0.00 0.03 -0.04 6.97 6.99 3ggvI1 GLN 7 HE22 0.03 0.01 0.05 -0.04 7.69 7.74 3ggvI1 ARG 8 H 0.03 0.06 0.11 -0.55 8.46 8.11 3ggvI1 ARG 8 HA 0.00 0.22 0.68 -0.75 4.34 4.48 3ggvI1 ARG 8 HB2 0.01 -0.05 0.11 -0.04 1.90 1.93 3ggvI1 ARG 8 HB3 0.01 0.01 -0.07 -0.04 1.80 1.71 3ggvI1 ARG 8 HG2 0.00 0.04 -0.00 -0.04 1.67 1.67 3ggvI1 ARG 8 HG3 0.01 0.01 -0.04 -0.04 1.67 1.61 3ggvI1 ARG 8 HD2 0.01 -0.02 0.01 -0.04 3.22 3.17 3ggvI1 ARG 8 HD3 0.00 -0.01 -0.04 -0.04 3.22 3.14 3ggvI1 PRO 9 HA 0.01 0.16 0.52 -0.51 4.44 4.62 3ggvI1 PRO 9 HB2 -0.01 -0.07 0.27 -0.04 2.28 2.43 3ggvI1 PRO 9 HB3 -0.01 0.08 0.09 -0.04 2.02 2.13 3ggvI1 PRO 9 HG2 -0.01 -0.08 0.13 -0.04 2.03 2.03 3ggvI1 PRO 9 HG3 -0.02 0.08 0.15 -0.04 2.03 2.19 3ggvI1 PRO 9 HD2 -0.01 0.01 0.13 -0.04 3.68 3.78 3ggvI1 PRO 9 HD3 -0.02 0.21 0.17 -0.04 3.65 3.97 3ggvI1 LEU 10 H 0.01 0.64 -0.29 -0.55 8.37 8.19 3ggvI1 LEU 10 HA 0.00 0.13 0.45 -0.75 4.35 4.18 3ggvI1 LEU 10 HB2 0.01 0.00 0.02 -0.04 1.64 1.63 3ggvI1 LEU 10 HB3 0.01 0.00 -0.05 -0.04 1.64 1.56 3ggvI1 LEU 10 HG 0.00 -0.01 -0.08 -0.04 1.64 1.52 3ggvI1 LEU 10 HD13 0.00 0.02 -0.27 -0.04 0.93 0.64 3ggvI1 LEU 10 HD23 0.01 -0.01 -0.04 -0.04 0.89 0.80 3ggvI1 VAL 11 H 0.00 0.26 0.35 -0.55 8.24 8.30 3ggvI1 VAL 11 HA 0.01 0.11 0.85 -0.75 4.13 4.34 3ggvI1 VAL 11 HB -0.00 0.11 -0.34 -0.04 2.12 1.86 3ggvI1 VAL 11 HG13 0.00 0.02 -0.24 -0.04 0.97 0.71 3ggvI1 VAL 11 HG23 0.00 -0.00 -0.00 -0.04 0.95 0.91 3ggvI1 THR 12 H 0.01 0.15 0.21 -0.55 8.28 8.10 3ggvI1 THR 12 HA 0.01 0.30 0.93 -0.75 4.39 4.87 3ggvI1 THR 12 HB 0.01 -0.03 0.13 -0.04 4.32 4.40 3ggvI1 THR 12 HG23 0.02 -0.01 -0.07 -0.04 1.22 1.11 3ggvI1 ILE 13 H 0.00 0.83 0.45 -0.55 8.25 8.98 3ggvI1 ILE 13 HA 0.01 0.16 0.98 -0.75 4.18 4.58 3ggvI1 ILE 13 HB 0.00 0.03 -0.10 -0.04 1.89 1.79 3ggvI1 ILE 13 HG12 -0.00 -0.00 -0.49 -0.04 1.49 0.96 3ggvI1 ILE 13 HG13 -0.00 -0.12 -0.22 -0.04 1.21 0.82 3ggvI1 ILE 13 HG23 0.00 -0.03 -0.33 -0.04 0.93 0.53 3ggvI1 ILE 13 HD13 -0.01 0.00 -0.31 -0.04 0.88 0.53 3ggvI1 LYS 14 H 0.01 0.60 0.33 -0.55 8.42 8.81 3ggvI1 LYS 14 HA -0.00 0.39 1.05 -0.75 4.32 5.00 3ggvI1 LYS 14 HB2 0.01 -0.04 0.09 -0.04 1.87 1.89 3ggvI1 LYS 14 HB3 -0.00 -0.08 -0.14 -0.04 1.79 1.52 3ggvI1 LYS 14 HG2 -0.00 0.12 -0.21 -0.04 1.46 1.32 3ggvI1 LYS 14 HG3 0.00 -0.05 -0.26 -0.04 1.46 1.12 3ggvI1 LYS 14 HD2 0.00 0.02 -0.10 -0.04 1.69 1.57 3ggvI1 LYS 14 HD3 0.00 -0.03 -0.11 -0.04 1.68 1.50 3ggvI1 LYS 14 HE2 -0.00 -0.12 -0.17 -0.04 2.99 2.66 3ggvI1 LYS 14 HE3 -0.00 0.17 -0.12 -0.04 2.99 3.00 3ggvI1 ILE 15 H -0.01 0.80 0.10 -0.55 8.25 8.59 3ggvI1 ILE 15 HA -0.01 0.14 0.67 -0.75 4.18 4.23 3ggvI1 ILE 15 HB -0.03 0.02 0.09 -0.04 1.89 1.92 3ggvI1 ILE 15 HG12 -0.02 0.05 -0.23 -0.04 1.49 1.26 3ggvI1 ILE 15 HG13 -0.02 -0.05 -0.38 -0.04 1.21 0.73 3ggvI1 ILE 15 HG23 -0.04 0.04 -0.01 -0.04 0.93 0.87 3ggvI1 ILE 15 HD13 -0.04 0.00 -0.13 -0.04 0.88 0.67 3ggvI1 GLY 16 H -0.01 0.19 0.05 -0.55 8.43 8.11 3ggvI1 GLY 16 HA2 -0.01 0.03 0.35 -0.51 4.01 3.87 3ggvI1 GLY 16 HA3 -0.02 0.10 0.37 -0.51 4.01 3.95 3ggvI1 GLY 17 H -0.01 0.05 -0.21 -0.55 8.43 7.72 3ggvI1 GLY 17 HA2 -0.00 -0.02 0.30 -0.51 4.01 3.78 3ggvI1 GLY 17 HA3 -0.01 0.15 0.50 -0.51 4.01 4.14 3ggvI1 GLN 18 H -0.01 0.50 -0.58 -0.55 8.47 7.83 3ggvI1 GLN 18 HA -0.01 0.05 0.46 -0.75 4.36 4.11 3ggvI1 GLN 18 HB2 -0.02 0.08 0.08 -0.04 2.15 2.25 3ggvI1 GLN 18 HB3 -0.01 0.02 0.00 -0.04 2.02 1.99 3ggvI1 GLN 18 HG2 -0.01 -0.04 0.03 -0.04 2.40 2.34 3ggvI1 GLN 18 HG3 -0.01 0.05 0.06 -0.04 2.39 2.45 3ggvI1 GLN 18 HE21 -0.02 -0.04 0.04 -0.04 6.97 6.91 3ggvI1 GLN 18 HE22 -0.01 -0.03 0.03 -0.04 7.69 7.63 3ggvI1 LEU 19 H -0.01 0.13 0.22 -0.55 8.37 8.17 3ggvI1 LEU 19 HA -0.00 0.22 0.81 -0.75 4.35 4.62 3ggvI1 LEU 19 HB2 -0.00 -0.00 0.17 -0.04 1.64 1.76 3ggvI1 LEU 19 HB3 -0.00 -0.03 0.15 -0.04 1.64 1.72 3ggvI1 LEU 19 HG 0.00 0.06 0.03 -0.04 1.64 1.70 3ggvI1 LEU 19 HD13 0.00 -0.01 -0.04 -0.04 0.93 0.84 3ggvI1 LEU 19 HD23 0.00 -0.01 -0.02 -0.04 0.89 0.82 3ggvI1 LYS 20 H -0.00 0.98 0.45 -0.55 8.42 9.29 3ggvI1 LYS 20 HA -0.01 0.19 0.89 -0.75 4.32 4.64 3ggvI1 LYS 20 HB2 -0.01 -0.02 -0.12 -0.04 1.87 1.68 3ggvI1 LYS 20 HB3 -0.01 -0.04 0.07 -0.04 1.79 1.78 3ggvI1 LYS 20 HG2 -0.01 0.01 -0.02 -0.04 1.46 1.39 3ggvI1 LYS 20 HG3 -0.01 0.04 -0.60 -0.04 1.46 0.85 3ggvI1 LYS 20 HD2 -0.02 -0.01 -0.20 -0.04 1.69 1.41 3ggvI1 LYS 20 HD3 -0.02 -0.02 -0.11 -0.04 1.68 1.48 3ggvI1 LYS 20 HE2 -0.02 -0.02 -0.12 -0.04 2.99 2.79 3ggvI1 LYS 20 HE3 -0.03 0.02 -0.08 -0.04 2.99 2.85 3ggvI1 GLU 21 H -0.01 0.22 0.21 -0.55 8.60 8.48 3ggvI1 GLU 21 HA 0.00 0.41 1.11 -0.75 4.29 5.06 3ggvI1 GLU 21 HB2 0.00 -0.00 -0.05 -0.04 2.09 2.00 3ggvI1 GLU 21 HB3 -0.00 -0.03 0.15 -0.04 1.99 2.07 3ggvI1 GLU 21 HG2 0.00 -0.03 -0.17 -0.04 2.34 2.10 3ggvI1 GLU 21 HG3 0.00 0.04 -0.03 -0.04 2.34 2.31 3ggvI1 ALA 22 H 0.00 0.72 0.35 -0.55 8.40 8.93 3ggvI1 ALA 22 HA -0.00 0.11 0.86 -0.75 4.34 4.56 3ggvI1 ALA 22 HB3 -0.00 0.00 -0.30 -0.04 1.41 1.07 3ggvI1 LEU 23 H -0.00 0.86 0.29 -0.55 8.37 8.97 3ggvI1 LEU 23 HA -0.00 0.21 0.62 -0.75 4.35 4.42 3ggvI1 LEU 23 HB2 -0.00 0.03 0.08 -0.04 1.64 1.71 3ggvI1 LEU 23 HB3 -0.00 -0.12 0.09 -0.04 1.64 1.57 3ggvI1 LEU 23 HG -0.01 0.11 -0.22 -0.04 1.64 1.48 3ggvI1 LEU 23 HD13 -0.00 0.00 -0.20 -0.04 0.93 0.69 3ggvI1 LEU 23 HD23 -0.00 -0.02 -0.11 -0.04 0.89 0.71 3ggvI1 LEU 24 H -0.01 0.68 0.23 -0.55 8.37 8.73 3ggvI1 LEU 24 HA -0.01 0.08 0.77 -0.75 4.35 4.43 3ggvI1 LEU 24 HB2 -0.01 0.14 0.24 -0.04 1.64 1.97 3ggvI1 LEU 24 HB3 -0.02 -0.05 0.04 -0.04 1.64 1.57 3ggvI1 LEU 24 HG -0.02 -0.02 -0.04 -0.04 1.64 1.52 3ggvI1 LEU 24 HD13 -0.01 0.02 -0.17 -0.04 0.93 0.72 3ggvI1 LEU 24 HD23 -0.02 0.01 -0.06 -0.04 0.89 0.78 3ggvI1 ASP 25 H -0.01 0.68 0.15 -0.55 8.40 8.68 3ggvI1 ASP 25 HA -0.01 0.16 0.98 -0.75 4.63 5.01 3ggvI1 ASP 25 HB2 -0.01 0.01 -0.23 -0.04 2.71 2.43 3ggvI1 ASP 25 HB3 -0.00 0.06 -0.03 -0.04 2.70 2.69 3ggvI1 THR 26 H -0.01 0.25 0.06 -0.55 8.28 8.03 3ggvI1 THR 26 HA -0.01 0.09 0.35 -0.75 4.39 4.07 3ggvI1 THR 26 HB -0.00 0.02 0.07 -0.04 4.32 4.36 3ggvI1 THR 26 HG23 -0.01 0.02 -0.05 -0.04 1.22 1.14 3ggvI1 GLY 27 H -0.01 0.05 -0.32 -0.55 8.43 7.61 3ggvI1 GLY 27 HA2 -0.01 0.13 0.52 -0.51 4.01 4.14 3ggvI1 GLY 27 HA3 -0.01 -0.00 0.27 -0.51 4.01 3.75 3ggvI1 ALA 28 H -0.00 0.43 -0.40 -0.55 8.40 7.88 3ggvI1 ALA 28 HA 0.00 0.16 0.95 -0.75 4.34 4.70 3ggvI1 ALA 28 HB3 0.00 0.03 -0.01 -0.04 1.41 1.39 3ggvI1 ASP 29 H 0.01 0.21 0.12 -0.55 8.40 8.19 3ggvI1 ASP 29 HA 0.01 0.08 0.57 -0.75 4.63 4.53 3ggvI1 ASP 29 HB2 0.01 0.00 0.13 -0.04 2.71 2.80 3ggvI1 ASP 29 HB3 0.01 0.01 0.05 -0.04 2.70 2.73 3ggvI1 ASP 30 H 0.01 0.10 -0.07 -0.55 8.40 7.90 3ggvI1 ASP 30 HA 0.02 0.17 0.69 -0.75 4.63 4.75 3ggvI1 ASP 30 HB2 0.02 -0.02 -0.07 -0.04 2.71 2.60 3ggvI1 ASP 30 HB3 0.02 0.14 -0.13 -0.04 2.70 2.69 3ggvI1 THR 31 H 0.02 0.28 0.15 -0.55 8.28 8.19 3ggvI1 THR 31 HA 0.01 0.15 0.78 -0.75 4.39 4.58 3ggvI1 THR 31 HB 0.02 0.18 0.24 -0.04 4.32 4.72 3ggvI1 THR 31 HG23 0.01 0.06 -0.06 -0.04 1.22 1.19 3ggvI1 VAL 32 H 0.01 0.31 0.20 -0.55 8.24 8.21 3ggvI1 VAL 32 HA 0.01 0.22 1.03 -0.75 4.13 4.63 3ggvI1 VAL 32 HB 0.01 -0.03 -0.14 -0.04 2.12 1.92 3ggvI1 VAL 32 HG13 0.01 -0.02 -0.13 -0.04 0.97 0.79 3ggvI1 VAL 32 HG23 -0.00 0.01 -0.32 -0.04 0.95 0.60 3ggvI1 LEU 33 H -0.00 1.06 0.39 -0.55 8.37 9.27 3ggvI1 LEU 33 HA -0.01 0.02 0.94 -0.75 4.35 4.55 3ggvI1 LEU 33 HB2 -0.03 0.06 0.00 -0.04 1.64 1.62 3ggvI1 LEU 33 HB3 -0.03 0.03 0.06 -0.04 1.64 1.66 3ggvI1 LEU 33 HG -0.01 -0.05 -0.13 -0.04 1.64 1.41 3ggvI1 LEU 33 HD13 -0.04 0.01 -0.13 -0.04 0.93 0.72 3ggvI1 LEU 33 HD23 -0.01 -0.01 -0.19 -0.04 0.89 0.63 3ggvI1 GLU 34 H -0.02 0.04 0.11 -0.55 8.60 8.18 3ggvI1 GLU 34 HA -0.02 0.17 0.69 -0.75 4.29 4.37 3ggvI1 GLU 34 HB2 -0.02 0.01 -0.03 -0.04 2.09 2.00 3ggvI1 GLU 34 HB3 -0.02 -0.02 0.11 -0.04 1.99 2.02 3ggvI1 GLU 34 HG2 -0.01 0.29 -0.08 -0.04 2.34 2.49 3ggvI1 GLU 34 HG3 -0.02 -0.13 -0.07 -0.04 2.34 2.08 3ggvI1 GLU 35 H -0.03 0.08 0.12 -0.55 8.60 8.22 3ggvI1 GLU 35 HA -0.05 0.00 0.24 -0.75 4.29 3.72 3ggvI1 GLU 35 HB2 -0.04 -0.03 0.08 -0.04 2.09 2.07 3ggvI1 GLU 35 HB3 -0.03 -0.00 0.04 -0.04 1.99 1.96 3ggvI1 GLU 35 HG2 -0.04 -0.02 -0.05 -0.04 2.34 2.19 3ggvI1 GLU 35 HG3 -0.05 0.03 -0.07 -0.04 2.34 2.21 3ggvI1 MET 36 H -0.06 0.28 0.18 -0.55 8.47 8.32 3ggvI1 MET 36 HA -0.04 0.02 0.52 -0.75 4.52 4.26 3ggvI1 MET 36 HB2 -0.05 -0.06 0.11 -0.04 2.15 2.10 3ggvI1 MET 36 HB3 -0.05 0.17 -0.35 -0.04 2.03 1.77 3ggvI1 MET 36 HG2 -0.09 0.00 -0.20 -0.04 2.63 2.30 3ggvI1 MET 36 HG3 -0.12 0.12 -0.49 -0.04 2.56 2.03 3ggvI1 MET 36 HE3 -0.07 0.02 -0.02 -0.04 2.10 1.99 3ggvI1 SER 37 H -0.05 0.12 0.14 -0.55 8.46 8.13 3ggvI1 SER 37 HA -0.04 0.11 0.61 -0.75 4.49 4.42 3ggvI1 SER 37 HB2 -0.03 0.01 -0.01 -0.04 3.95 3.87 3ggvI1 SER 37 HB3 -0.00 0.04 0.04 -0.04 3.93 3.96 3ggvI1 LEU 38 H -0.06 0.31 0.15 -0.55 8.37 8.22 3ggvI1 LEU 38 HA -0.14 0.11 0.48 -0.75 4.35 4.04 3ggvI1 LEU 38 HB2 -1.18 0.01 -0.11 -0.04 1.64 0.32 3ggvI1 LEU 38 HB3 -0.55 -0.03 -0.11 -0.04 1.64 0.90 3ggvI1 LEU 38 HG -0.33 0.08 -0.49 -0.04 1.64 0.87 3ggvI1 LEU 38 HD13 -0.56 -0.02 -0.17 -0.04 0.93 0.14 3ggvI1 LEU 38 HD23 -0.16 -0.01 0.03 -0.04 0.89 0.71 3ggvI1 PRO 39 HA 0.06 0.02 0.38 -0.51 4.44 4.39 3ggvI1 PRO 39 HB2 0.06 -0.13 0.19 -0.04 2.28 2.36 3ggvI1 PRO 39 HB3 0.04 0.02 0.15 -0.04 2.02 2.19 3ggvI1 PRO 39 HG2 -0.00 0.03 0.11 -0.04 2.03 2.12 3ggvI1 PRO 39 HG3 0.01 0.03 0.10 -0.04 2.03 2.13 3ggvI1 PRO 39 HD2 -0.08 0.13 0.19 -0.04 3.68 3.88 3ggvI1 PRO 39 HD3 -0.03 0.13 0.07 -0.04 3.65 3.78 3ggvI1 GLY 40 H 0.15 0.04 0.03 -0.55 8.43 8.10 3ggvI1 GLY 40 HA2 0.10 -0.02 0.07 -0.51 4.01 3.65 3ggvI1 GLY 40 HA3 0.14 -0.03 0.40 -0.51 4.01 4.01 3ggvI1 ARG 41 H 0.06 -0.00 0.16 -0.55 8.46 8.13 3ggvI1 ARG 41 HA -0.03 0.21 0.81 -0.75 4.34 4.58 3ggvI1 ARG 41 HB2 -0.16 0.01 0.12 -0.04 1.90 1.82 3ggvI1 ARG 41 HB3 -0.10 0.02 0.14 -0.04 1.80 1.81 3ggvI1 ARG 41 HG2 -0.00 -0.06 0.11 -0.04 1.67 1.68 3ggvI1 ARG 41 HG3 -0.05 0.01 0.01 -0.04 1.67 1.60 3ggvI1 ARG 41 HD2 -0.01 0.01 0.04 -0.04 3.22 3.21 3ggvI1 ARG 41 HD3 -0.00 -0.02 0.05 -0.04 3.22 3.20 3ggvI1 TRP 42 H -0.45 0.20 0.21 -0.55 7.97 7.38 3ggvI1 TRP 42 HA -0.29 0.26 0.92 -0.75 4.62 4.75 3ggvI1 TRP 42 HB2 -0.61 -0.01 -0.15 -0.04 3.23 2.41 3ggvI1 TRP 42 HB3 -1.20 0.09 -0.36 -0.04 3.23 1.72 3ggvI1 TRP 42 HD1 -0.05 0.20 -0.07 -0.04 7.22 7.25 3ggvI1 TRP 42 HE1 0.01 -0.00 0.00 -0.04 10.20 10.17 3ggvI1 TRP 42 HE3 -0.13 0.02 -0.80 -0.04 7.59 6.64 3ggvI1 TRP 42 HZ2 -0.01 -0.01 -0.02 -0.04 7.44 7.36 3ggvI1 TRP 42 HZ3 -0.04 -0.03 -0.09 -0.04 7.13 6.92 3ggvI1 TRP 42 HH2 -0.02 -0.02 -0.03 -0.04 7.19 7.08 3ggvI1 LYS 43 H 0.10 0.38 0.30 -0.55 8.42 8.65 3ggvI1 LYS 43 HA 0.03 0.19 1.00 -0.75 4.32 4.79 3ggvI1 LYS 43 HB2 0.05 -0.00 0.10 -0.04 1.87 1.98 3ggvI1 LYS 43 HB3 0.03 0.05 0.17 -0.04 1.79 2.00 3ggvI1 LYS 43 HG2 -0.04 0.02 -0.04 -0.04 1.46 1.35 3ggvI1 LYS 43 HG3 -0.02 -0.10 -0.16 -0.04 1.46 1.13 3ggvI1 LYS 43 HD2 0.02 0.03 0.01 -0.04 1.69 1.70 3ggvI1 LYS 43 HD3 -0.01 -0.01 -0.01 -0.04 1.68 1.61 3ggvI1 LYS 43 HE2 0.02 0.02 -0.04 -0.04 2.99 2.95 3ggvI1 LYS 43 HE3 0.01 -0.03 -0.03 -0.04 2.99 2.90 3ggvI1 PRO 44 HA 0.15 0.25 0.86 -0.51 4.44 5.20 3ggvI1 PRO 44 HB2 0.10 -0.01 0.00 -0.04 2.28 2.33 3ggvI1 PRO 44 HB3 0.18 0.03 0.16 -0.04 2.02 2.35 3ggvI1 PRO 44 HG2 0.08 0.00 0.11 -0.04 2.03 2.18 3ggvI1 PRO 44 HG3 0.11 0.04 0.10 -0.04 2.03 2.24 3ggvI1 PRO 44 HD2 0.05 0.07 0.31 -0.04 3.68 4.08 3ggvI1 PRO 44 HD3 0.29 0.15 0.15 -0.04 3.65 4.21 3ggvI1 LYS 45 H 0.05 0.54 0.30 -0.55 8.42 8.75 3ggvI1 LYS 45 HA 0.05 0.04 0.42 -0.75 4.32 4.07 3ggvI1 LYS 45 HB2 0.05 0.07 -0.20 -0.04 1.87 1.75 3ggvI1 LYS 45 HB3 0.04 -0.05 -0.12 -0.04 1.79 1.62 3ggvI1 LYS 45 HG2 0.04 0.12 0.02 -0.04 1.46 1.60 3ggvI1 LYS 45 HG3 0.04 -0.01 0.05 -0.04 1.46 1.50 3ggvI1 LYS 45 HD2 0.04 -0.04 -0.10 -0.04 1.69 1.54 3ggvI1 LYS 45 HD3 0.03 -0.03 -0.20 -0.04 1.68 1.44 3ggvI1 LYS 45 HE2 0.03 -0.05 -0.06 -0.04 2.99 2.87 3ggvI1 LYS 45 HE3 0.03 0.06 -0.00 -0.04 2.99 3.04 3ggvI1 MET 46 H 0.06 0.13 0.13 -0.55 8.47 8.24 3ggvI1 MET 46 HA 0.07 0.36 0.96 -0.75 4.52 5.16 3ggvI1 MET 46 HB2 0.10 -0.03 0.11 -0.04 2.15 2.30 3ggvI1 MET 46 HB3 0.20 -0.02 -0.05 -0.04 2.03 2.13 3ggvI1 MET 46 HG2 0.07 -0.05 -0.09 -0.04 2.63 2.52 3ggvI1 MET 46 HG3 0.13 0.00 -0.04 -0.04 2.56 2.61 3ggvI1 MET 46 HE3 -0.01 -0.01 -0.07 -0.04 2.10 1.97 3ggvI1 ILE 47 H 0.08 0.49 0.24 -0.55 8.25 8.52 3ggvI1 ILE 47 HA 0.06 0.17 0.67 -0.75 4.18 4.33 3ggvI1 ILE 47 HB 0.04 0.03 -0.11 -0.04 1.89 1.82 3ggvI1 ILE 47 HG12 0.03 0.06 -0.16 -0.04 1.49 1.38 3ggvI1 ILE 47 HG13 0.05 -0.09 0.04 -0.04 1.21 1.16 3ggvI1 ILE 47 HG23 0.03 -0.00 -0.22 -0.04 0.93 0.70 3ggvI1 ILE 47 HD13 0.02 -0.00 -0.21 -0.04 0.88 0.65 3ggvI1 GLY 48 H 0.04 0.19 0.11 -0.55 8.43 8.23 3ggvI1 GLY 48 HA2 0.13 0.17 1.11 -0.51 4.01 4.91 3ggvI1 GLY 48 HA3 0.02 0.04 0.36 -0.51 4.01 3.92 3ggvI1 GLY 49 H 0.06 0.23 0.07 -0.55 8.43 8.24 3ggvI1 GLY 49 HA2 0.01 0.19 0.60 -0.51 4.01 4.30 3ggvI1 GLY 49 HA3 0.02 -0.07 0.39 -0.51 4.01 3.85 3ggvI1 ILE 50 H 0.02 0.11 0.12 -0.55 8.25 7.95 3ggvI1 ILE 50 HA 0.01 0.16 0.42 -0.75 4.18 4.02 3ggvI1 ILE 50 HB 0.01 -0.03 0.15 -0.04 1.89 1.97 3ggvI1 ILE 50 HG12 -0.00 0.00 0.01 -0.04 1.49 1.46 3ggvI1 ILE 50 HG13 -0.00 0.01 0.02 -0.04 1.21 1.20 3ggvI1 ILE 50 HG23 0.01 -0.01 -0.12 -0.04 0.93 0.77 3ggvI1 ILE 50 HD13 0.00 0.01 0.05 -0.04 0.88 0.90 3ggvI1 GLY 51 H 0.03 0.05 -0.04 -0.55 8.43 7.92 3ggvI1 GLY 51 HA2 0.03 0.19 0.55 -0.51 4.01 4.26 3ggvI1 GLY 51 HA3 0.03 -0.00 0.30 -0.51 4.01 3.83 3ggvI1 GLY 52 H 0.06 0.28 -0.47 -0.55 8.43 7.75 3ggvI1 GLY 52 HA2 0.18 0.05 0.26 -0.51 4.01 3.99 3ggvI1 GLY 52 HA3 0.22 0.17 0.79 -0.51 4.01 4.69 3ggvI1 PHE 53 H 0.38 0.27 0.15 -0.55 8.34 8.59 3ggvI1 PHE 53 HA -0.00 0.20 0.86 -0.75 4.62 4.92 3ggvI1 PHE 53 HB2 0.00 -0.02 -0.14 -0.04 3.15 2.95 3ggvI1 PHE 53 HB3 0.00 0.01 -0.20 -0.04 3.06 2.82 3ggvI1 PHE 53 HD2 0.00 -0.14 -0.07 -0.04 7.28 7.03 3ggvI1 PHE 53 HE2 0.00 0.02 -0.03 -0.04 7.38 7.33 3ggvI1 PHE 53 HZ 0.00 0.01 -0.03 -0.04 7.32 7.26 3ggvI1 ILE 54 H 0.11 0.45 0.23 -0.55 8.25 8.49 3ggvI1 ILE 54 HA -0.09 0.14 0.67 -0.75 4.18 4.15 3ggvI1 ILE 54 HB -0.02 0.16 -0.04 -0.04 1.89 1.95 3ggvI1 ILE 54 HG12 0.03 -0.06 -0.20 -0.04 1.49 1.22 3ggvI1 ILE 54 HG13 0.03 -0.04 -0.03 -0.04 1.21 1.13 3ggvI1 ILE 54 HG23 -0.03 0.02 -0.03 -0.04 0.93 0.85 3ggvI1 ILE 54 HD13 0.00 0.02 -0.24 -0.04 0.88 0.62 3ggvI1 LYS 55 H -0.06 0.15 0.16 -0.55 8.42 8.11 3ggvI1 LYS 55 HA -0.01 0.10 0.75 -0.75 4.32 4.40 3ggvI1 LYS 55 HB2 -0.05 -0.04 0.23 -0.04 1.87 1.97 3ggvI1 LYS 55 HB3 -0.04 0.05 0.04 -0.04 1.79 1.80 3ggvI1 LYS 55 HG2 -0.01 0.03 0.04 -0.04 1.46 1.47 3ggvI1 LYS 55 HG3 -0.01 -0.01 0.07 -0.04 1.46 1.47 3ggvI1 LYS 55 HD2 -0.02 0.01 0.02 -0.04 1.69 1.65 3ggvI1 LYS 55 HD3 -0.06 -0.02 0.01 -0.04 1.68 1.57 3ggvI1 LYS 55 HE2 -0.06 0.00 0.04 -0.04 2.99 2.93 3ggvI1 LYS 55 HE3 -0.05 -0.01 0.08 -0.04 2.99 2.97 3ggvI1 VAL 56 H -0.00 0.52 0.35 -0.55 8.24 8.56 3ggvI1 VAL 56 HA -0.06 0.23 0.69 -0.75 4.13 4.24 3ggvI1 VAL 56 HB -0.01 -0.04 -0.13 -0.04 2.12 1.90 3ggvI1 VAL 56 HG13 -0.00 -0.03 -0.38 -0.04 0.97 0.52 3ggvI1 VAL 56 HG23 0.02 0.03 -0.27 -0.04 0.95 0.69 3ggvI1 ARG 57 H -0.08 0.66 0.36 -0.55 8.46 8.84 3ggvI1 ARG 57 HA -0.09 0.19 1.01 -0.75 4.34 4.70 3ggvI1 ARG 57 HB2 -0.36 0.03 0.13 -0.04 1.90 1.66 3ggvI1 ARG 57 HB3 -0.67 0.03 -0.10 -0.04 1.80 1.02 3ggvI1 ARG 57 HG2 -2.53 0.01 -0.13 -0.04 1.67 -1.02 3ggvI1 ARG 57 HG3 -0.53 0.03 -0.16 -0.04 1.67 0.97 3ggvI1 ARG 57 HD2 -0.65 -0.03 -0.11 -0.04 3.22 2.39 3ggvI1 ARG 57 HD3 -0.47 0.02 -0.11 -0.04 3.22 2.62 3ggvI1 GLN 58 H 0.05 0.93 0.30 -0.55 8.47 9.21 3ggvI1 GLN 58 HA 0.07 0.17 0.74 -0.75 4.36 4.59 3ggvI1 GLN 58 HB2 0.05 -0.03 -0.07 -0.04 2.15 2.06 3ggvI1 GLN 58 HB3 0.05 0.03 0.14 -0.04 2.02 2.20 3ggvI1 GLN 58 HG2 0.05 -0.06 -0.44 -0.04 2.40 1.91 3ggvI1 GLN 58 HG3 0.06 0.02 -0.13 -0.04 2.39 2.30 3ggvI1 GLN 58 HE21 0.03 -0.01 -0.06 -0.04 6.97 6.89 3ggvI1 GLN 58 HE22 0.04 -0.04 -0.14 -0.04 7.69 7.51 3ggvI1 TYR 59 H 0.23 0.57 0.36 -0.55 8.29 8.90 3ggvI1 TYR 59 HA 0.11 0.23 0.99 -0.75 4.56 5.15 3ggvI1 TYR 59 HB2 0.04 -0.02 0.15 -0.04 3.06 3.19 3ggvI1 TYR 59 HB3 0.06 0.03 -0.07 -0.04 2.98 2.95 3ggvI1 TYR 59 HD2 0.05 0.04 -0.18 -0.04 7.15 7.02 3ggvI1 TYR 59 HE2 -0.00 0.15 -0.19 -0.04 6.85 6.77 3ggvI1 ASP 60 H 0.13 0.21 0.13 -0.55 8.40 8.33 3ggvI1 ASP 60 HA 0.08 0.09 0.71 -0.75 4.63 4.76 3ggvI1 ASP 60 HB2 0.06 0.04 0.04 -0.04 2.71 2.81 3ggvI1 ASP 60 HB3 0.05 -0.04 0.07 -0.04 2.70 2.74 3ggvI1 GLN 61 H 0.05 0.08 0.03 -0.55 8.47 8.08 3ggvI1 GLN 61 HA 0.04 -0.01 0.27 -0.75 4.36 3.91 3ggvI1 GLN 61 HB2 0.05 0.03 -0.28 -0.04 2.15 1.90 3ggvI1 GLN 61 HB3 0.03 0.02 0.19 -0.04 2.02 2.22 3ggvI1 GLN 61 HG2 0.03 -0.05 0.03 -0.04 2.40 2.37 3ggvI1 GLN 61 HG3 0.03 0.02 -0.02 -0.04 2.39 2.38 3ggvI1 GLN 61 HE21 0.02 0.03 -0.03 -0.04 6.97 6.95 3ggvI1 GLN 61 HE22 0.02 -0.03 -0.01 -0.04 7.69 7.63 3ggvI1 ILE 62 H 0.05 0.28 -0.18 -0.55 8.25 7.85 3ggvI1 ILE 62 HA 0.02 0.16 0.98 -0.75 4.18 4.58 3ggvI1 ILE 62 HB 0.02 0.11 0.04 -0.04 1.89 2.03 3ggvI1 ILE 62 HG12 0.09 0.03 -0.52 -0.04 1.49 1.05 3ggvI1 ILE 62 HG13 0.06 -0.03 -0.11 -0.04 1.21 1.09 3ggvI1 ILE 62 HG23 -0.03 -0.00 -0.17 -0.04 0.93 0.69 3ggvI1 ILE 62 HD13 0.04 -0.01 -0.11 -0.04 0.88 0.76 3ggvI1 LEU 63 H 0.01 0.15 0.18 -0.55 8.37 8.16 3ggvI1 LEU 63 HA 0.01 0.29 0.94 -0.75 4.35 4.83 3ggvI1 LEU 63 HB2 0.01 -0.00 0.02 -0.04 1.64 1.63 3ggvI1 LEU 63 HB3 0.01 -0.04 0.18 -0.04 1.64 1.74 3ggvI1 LEU 63 HG 0.00 -0.09 -0.14 -0.04 1.64 1.38 3ggvI1 LEU 63 HD13 0.01 0.01 -0.26 -0.04 0.93 0.65 3ggvI1 LEU 63 HD23 0.01 -0.00 -0.05 -0.04 0.89 0.81 3ggvI1 ILE 64 H 0.01 0.85 0.42 -0.55 8.25 8.98 3ggvI1 ILE 64 HA -0.00 0.20 0.85 -0.75 4.18 4.48 3ggvI1 ILE 64 HB 0.01 0.03 0.02 -0.04 1.89 1.90 3ggvI1 ILE 64 HG12 -0.01 0.03 -0.01 -0.04 1.49 1.46 3ggvI1 ILE 64 HG13 -0.01 -0.01 -0.38 -0.04 1.21 0.77 3ggvI1 ILE 64 HG23 0.00 -0.01 -0.28 -0.04 0.93 0.60 3ggvI1 ILE 64 HD13 -0.01 -0.02 -0.17 -0.04 0.88 0.65 3ggvI1 GLU 65 H 0.01 0.66 0.24 -0.55 8.60 8.96 3ggvI1 GLU 65 HA 0.03 0.29 0.83 -0.75 4.29 4.69 3ggvI1 GLU 65 HB2 0.01 -0.01 -0.11 -0.04 2.09 1.94 3ggvI1 GLU 65 HB3 0.01 -0.12 0.14 -0.04 1.99 1.98 3ggvI1 GLU 65 HG2 0.02 -0.14 -0.40 -0.04 2.34 1.78 3ggvI1 GLU 65 HG3 0.02 0.09 -0.44 -0.04 2.34 1.97 3ggvI1 ILE 66 H 0.05 0.77 0.15 -0.55 8.25 8.67 3ggvI1 ILE 66 HA 0.02 0.12 0.86 -0.75 4.18 4.43 3ggvI1 ILE 66 HB 0.01 0.08 0.10 -0.04 1.89 2.05 3ggvI1 ILE 66 HG12 0.00 -0.02 -0.16 -0.04 1.49 1.26 3ggvI1 ILE 66 HG13 0.01 -0.06 -0.28 -0.04 1.21 0.83 3ggvI1 ILE 66 HG23 -0.01 0.00 -0.18 -0.04 0.93 0.70 3ggvI1 ILE 66 HD13 0.01 0.03 -0.17 -0.04 0.88 0.71 3ggvI1 CYS 67 H 0.04 0.38 0.21 -0.55 8.50 8.58 3ggvI1 CYS 67 HA 0.04 0.03 0.34 -0.75 4.58 4.24 3ggvI1 CYS 67 HB2 0.01 -0.06 -0.39 -0.04 2.97 2.49 3ggvI1 CYS 67 HB3 0.03 0.15 -0.18 -0.04 2.97 2.93 3ggvI1 GLY 68 H 0.07 0.01 -0.46 -0.55 8.43 7.51 3ggvI1 GLY 68 HA2 0.02 -0.05 0.30 -0.51 4.01 3.76 3ggvI1 GLY 68 HA3 0.09 0.23 0.81 -0.51 4.01 4.62 3ggvI1 HIS 69 H 0.25 0.80 -0.11 -0.55 8.41 8.81 3ggvI1 HIS 69 HA 0.00 0.09 0.49 -0.75 4.63 4.45 3ggvI1 HIS 69 HB2 0.00 0.04 0.11 -0.04 3.26 3.37 3ggvI1 HIS 69 HB3 0.00 0.07 0.01 -0.04 3.20 3.23 3ggvI1 HIS 69 HD2 0.00 0.04 -0.00 -0.04 6.97 6.96 3ggvI1 HIS 69 HE1 0.00 0.00 0.01 -0.04 7.75 7.72 3ggvI1 LYS 70 H 0.03 0.14 0.20 -0.55 8.42 8.24 3ggvI1 LYS 70 HA 0.03 0.06 0.54 -0.75 4.32 4.19 3ggvI1 LYS 70 HB2 0.01 0.01 0.16 -0.04 1.87 2.01 3ggvI1 LYS 70 HB3 0.02 -0.01 -0.04 -0.04 1.79 1.72 3ggvI1 LYS 70 HG2 0.01 -0.02 -0.04 -0.04 1.46 1.37 3ggvI1 LYS 70 HG3 -0.00 0.03 0.03 -0.04 1.46 1.48 3ggvI1 LYS 70 HD2 0.00 -0.00 -0.02 -0.04 1.69 1.63 3ggvI1 LYS 70 HD3 0.00 -0.03 -0.03 -0.04 1.68 1.58 3ggvI1 LYS 70 HE2 -0.01 0.02 0.03 -0.04 2.99 2.99 3ggvI1 LYS 70 HE3 -0.00 -0.02 -0.00 -0.04 2.99 2.93 3ggvI1 ALA 71 H 0.02 0.60 0.40 -0.55 8.40 8.88 3ggvI1 ALA 71 HA 0.02 0.10 0.65 -0.75 4.34 4.37 3ggvI1 ALA 71 HB3 0.02 0.02 -0.02 -0.04 1.41 1.39 3ggvI1 ILE 72 H 0.02 0.20 0.18 -0.55 8.25 8.10 3ggvI1 ILE 72 HA 0.02 0.39 1.04 -0.75 4.18 4.88 3ggvI1 ILE 72 HB 0.02 -0.00 0.06 -0.04 1.89 1.92 3ggvI1 ILE 72 HG12 0.02 -0.00 -0.18 -0.04 1.49 1.29 3ggvI1 ILE 72 HG13 0.02 -0.10 -0.36 -0.04 1.21 0.73 3ggvI1 ILE 72 HG23 0.02 -0.02 -0.26 -0.04 0.93 0.63 3ggvI1 ILE 72 HD13 0.01 0.01 -0.07 -0.04 0.88 0.79 3ggvI1 GLY 73 H 0.03 0.63 0.28 -0.55 8.43 8.81 3ggvI1 GLY 73 HA2 0.03 -0.06 0.30 -0.51 4.01 3.77 3ggvI1 GLY 73 HA3 0.02 0.20 0.65 -0.51 4.01 4.37 3ggvI1 THR 74 H 0.03 0.11 0.17 -0.55 8.28 8.04 3ggvI1 THR 74 HA 0.07 0.35 0.70 -0.75 4.39 4.76 3ggvI1 THR 74 HB 0.04 -0.05 0.16 -0.04 4.32 4.43 3ggvI1 THR 74 HG23 0.06 0.00 -0.22 -0.04 1.22 1.02 3ggvI1 VAL 75 H 0.11 0.52 0.39 -0.55 8.24 8.71 3ggvI1 VAL 75 HA 0.04 0.15 0.96 -0.75 4.13 4.52 3ggvI1 VAL 75 HB 0.03 -0.01 0.07 -0.04 2.12 2.17 3ggvI1 VAL 75 HG13 -0.01 -0.01 -0.21 -0.04 0.97 0.71 3ggvI1 VAL 75 HG23 0.01 0.03 -0.20 -0.04 0.95 0.75 3ggvI1 LEU 76 H 0.04 0.62 0.32 -0.55 8.37 8.80 3ggvI1 LEU 76 HA 0.09 0.32 1.08 -0.75 4.35 5.10 3ggvI1 LEU 76 HB2 0.03 -0.04 0.09 -0.04 1.64 1.68 3ggvI1 LEU 76 HB3 0.03 -0.02 -0.08 -0.04 1.64 1.52 3ggvI1 LEU 76 HG 0.04 0.07 -0.16 -0.04 1.64 1.54 3ggvI1 LEU 76 HD13 0.03 -0.02 -0.20 -0.04 0.93 0.70 3ggvI1 LEU 76 HD23 0.06 0.03 -0.31 -0.04 0.89 0.62 3ggvI1 VAL 77 H 0.05 0.47 0.31 -0.55 8.24 8.52 3ggvI1 VAL 77 HA -0.01 0.42 0.98 -0.75 4.13 4.75 3ggvI1 VAL 77 HB 0.02 -0.05 0.10 -0.04 2.12 2.15 3ggvI1 VAL 77 HG13 -0.06 0.06 -0.16 -0.04 0.97 0.77 3ggvI1 VAL 77 HG23 -0.02 0.03 -0.25 -0.04 0.95 0.68 3ggvI1 GLY 78 H -0.03 0.61 0.26 -0.55 8.43 8.71 3ggvI1 GLY 78 HA2 -0.06 0.04 0.48 -0.51 4.01 3.96 3ggvI1 GLY 78 HA3 -0.04 0.12 0.34 -0.51 4.01 3.92 3ggvI1 PRO 79 HA -0.03 0.05 0.28 -0.51 4.44 4.23 3ggvI1 PRO 79 HB2 -0.02 0.02 0.21 -0.04 2.28 2.44 3ggvI1 PRO 79 HB3 -0.03 0.01 0.09 -0.04 2.02 2.06 3ggvI1 PRO 79 HG2 -0.03 0.01 0.15 -0.04 2.03 2.11 3ggvI1 PRO 79 HG3 -0.04 0.02 0.13 -0.04 2.03 2.10 3ggvI1 PRO 79 HD2 -0.03 0.07 0.06 -0.04 3.68 3.74 3ggvI1 PRO 79 HD3 -0.04 0.28 0.31 -0.04 3.65 4.16 3ggvI1 THR 80 H -0.02 0.42 0.33 -0.55 8.28 8.47 3ggvI1 THR 80 HA -0.01 0.21 0.96 -0.75 4.39 4.80 3ggvI1 THR 80 HB -0.00 -0.04 -0.17 -0.04 4.32 4.07 3ggvI1 THR 80 HG23 -0.01 0.07 -0.20 -0.04 1.22 1.04 3ggvI1 PRO 81 HA -0.01 0.07 0.38 -0.51 4.44 4.37 3ggvI1 PRO 81 HB2 -0.00 0.02 -0.03 -0.04 2.28 2.23 3ggvI1 PRO 81 HB3 -0.00 0.02 0.09 -0.04 2.02 2.09 3ggvI1 PRO 81 HG2 -0.00 -0.00 0.03 -0.04 2.03 2.01 3ggvI1 PRO 81 HG3 -0.00 0.03 0.05 -0.04 2.03 2.07 3ggvI1 PRO 81 HD2 -0.00 0.09 0.22 -0.04 3.68 3.94 3ggvI1 PRO 81 HD3 -0.00 0.17 0.14 -0.04 3.65 3.92 3ggvI1 VAL 82 H -0.00 0.12 -0.32 -0.55 8.24 7.49 3ggvI1 VAL 82 HA -0.01 0.21 0.74 -0.75 4.13 4.32 3ggvI1 VAL 82 HB -0.00 0.08 -0.18 -0.04 2.12 1.98 3ggvI1 VAL 82 HG13 -0.00 0.00 0.05 -0.04 0.97 0.98 3ggvI1 VAL 82 HG23 -0.00 -0.01 -0.23 -0.04 0.95 0.67 3ggvI1 ASN 83 H -0.01 0.21 0.22 -0.55 8.53 8.40 3ggvI1 ASN 83 HA -0.01 0.25 0.97 -0.75 4.76 5.22 3ggvI1 ASN 83 HB2 -0.01 0.06 0.31 -0.04 2.88 3.21 3ggvI1 ASN 83 HB3 -0.01 0.00 -0.04 -0.04 2.79 2.70 3ggvI1 ASN 83 HD21 -0.01 -0.05 0.07 -0.04 7.03 7.00 3ggvI1 ASN 83 HD22 -0.01 0.73 0.24 -0.04 7.74 8.66 3ggvI1 ILE 84 H -0.00 0.62 0.24 -0.55 8.25 8.56 3ggvI1 ILE 84 HA -0.00 0.13 0.86 -0.75 4.18 4.42 3ggvI1 ILE 84 HB 0.00 -0.04 0.19 -0.04 1.89 2.00 3ggvI1 ILE 84 HG12 -0.00 -0.02 -0.15 -0.04 1.49 1.28 3ggvI1 ILE 84 HG13 -0.00 -0.03 -0.63 -0.04 1.21 0.50 3ggvI1 ILE 84 HG23 0.00 -0.01 -0.16 -0.04 0.93 0.72 3ggvI1 ILE 84 HD13 0.00 0.01 -0.08 -0.04 0.88 0.77 3ggvI1 ILE 85 H -0.00 0.89 0.25 -0.55 8.25 8.83 3ggvI1 ILE 85 HA 0.00 0.06 0.89 -0.75 4.18 4.38 3ggvI1 ILE 85 HB -0.01 -0.04 0.15 -0.04 1.89 1.96 3ggvI1 ILE 85 HG12 -0.00 0.08 -0.28 -0.04 1.49 1.25 3ggvI1 ILE 85 HG13 -0.00 0.01 -0.24 -0.04 1.21 0.93 3ggvI1 ILE 85 HG23 -0.00 0.02 -0.15 -0.04 0.93 0.75 3ggvI1 ILE 85 HD13 -0.00 0.01 -0.32 -0.04 0.88 0.52 3ggvI1 GLY 86 H 0.00 0.06 -0.11 -0.55 8.43 7.84 3ggvI1 GLY 86 HA2 0.00 0.34 0.57 -0.51 4.01 4.41 3ggvI1 GLY 86 HA3 0.00 0.06 -0.23 -0.51 4.01 3.33 3ggvI1 ARG 87 H 0.00 0.73 0.17 -0.55 8.46 8.81 3ggvI1 ARG 87 HA -0.00 0.00 0.26 -0.75 4.34 3.85 3ggvI1 ARG 87 HB2 0.00 0.05 0.20 -0.04 1.90 2.11 3ggvI1 ARG 87 HB3 0.00 -0.03 0.06 -0.04 1.80 1.79 3ggvI1 ARG 87 HG2 0.00 -0.05 0.07 -0.04 1.67 1.66 3ggvI1 ARG 87 HG3 -0.00 0.07 0.13 -0.04 1.67 1.83 3ggvI1 ARG 87 HD2 0.00 0.05 0.05 -0.04 3.22 3.28 3ggvI1 ARG 87 HD3 0.00 0.01 -0.10 -0.04 3.22 3.09 3ggvI1 ASN 88 H 0.01 0.34 -0.15 -0.55 8.53 8.18 3ggvI1 ASN 88 HA 0.01 0.04 0.32 -0.75 4.76 4.38 3ggvI1 ASN 88 HB2 0.02 -0.03 0.14 -0.04 2.88 2.97 3ggvI1 ASN 88 HB3 0.01 0.15 0.19 -0.04 2.79 3.11 3ggvI1 ASN 88 HD21 0.02 0.39 0.02 -0.04 7.03 7.42 3ggvI1 ASN 88 HD22 0.02 -0.16 0.05 -0.04 7.74 7.61 3ggvI1 LEU 89 H 0.01 0.28 -0.57 -0.55 8.37 7.55 3ggvI1 LEU 89 HA 0.01 0.20 0.85 -0.75 4.35 4.66 3ggvI1 LEU 89 HB2 0.00 0.03 -0.06 -0.04 1.64 1.57 3ggvI1 LEU 89 HB3 0.01 0.01 -0.11 -0.04 1.64 1.51 3ggvI1 LEU 89 HG 0.01 -0.09 -0.23 -0.04 1.64 1.30 3ggvI1 LEU 89 HD13 0.01 0.01 -0.16 -0.04 0.93 0.74 3ggvI1 LEU 89 HD23 0.02 0.04 -0.41 -0.04 0.89 0.49 3ggvI1 LEU 90 H -0.00 0.41 -0.00 -0.55 8.37 8.23 3ggvI1 LEU 90 HA -0.02 0.05 0.31 -0.75 4.35 3.94 3ggvI1 LEU 90 HB2 -0.01 -0.03 0.05 -0.04 1.64 1.62 3ggvI1 LEU 90 HB3 -0.01 0.02 -0.07 -0.04 1.64 1.54 3ggvI1 LEU 90 HG -0.01 0.23 -0.28 -0.04 1.64 1.54 3ggvI1 LEU 90 HD13 -0.01 -0.01 -0.35 -0.04 0.93 0.53 3ggvI1 LEU 90 HD23 -0.02 -0.01 -0.12 -0.04 0.89 0.70 3ggvI1 THR 91 H -0.00 0.57 -0.05 -0.55 8.28 8.25 3ggvI1 THR 91 HA -0.00 0.05 0.40 -0.75 4.39 4.08 3ggvI1 THR 91 HB 0.00 -0.02 -0.01 -0.04 4.32 4.26 3ggvI1 THR 91 HG23 0.00 0.03 0.04 -0.04 1.22 1.25 3ggvI1 GLN 92 H 0.01 0.21 -0.47 -0.55 8.47 7.67 3ggvI1 GLN 92 HA 0.01 0.01 0.36 -0.75 4.36 3.99 3ggvI1 GLN 92 HB2 0.01 0.15 0.18 -0.04 2.15 2.46 3ggvI1 GLN 92 HB3 0.02 -0.07 0.18 -0.04 2.02 2.11 3ggvI1 GLN 92 HG2 0.01 0.13 0.15 -0.04 2.40 2.65 3ggvI1 GLN 92 HG3 0.01 0.10 0.20 -0.04 2.39 2.67 3ggvI1 GLN 92 HE21 0.01 -0.04 -0.01 -0.04 6.97 6.89 3ggvI1 GLN 92 HE22 0.01 -0.05 -0.08 -0.04 7.69 7.53 3ggvI1 ILE 93 H 0.00 0.33 -0.27 -0.55 8.25 7.76 3ggvI1 ILE 93 HA 0.05 0.18 0.84 -0.75 4.18 4.50 3ggvI1 ILE 93 HB -0.09 -0.03 0.11 -0.04 1.89 1.84 3ggvI1 ILE 93 HG12 -0.03 -0.10 -0.10 -0.04 1.49 1.22 3ggvI1 ILE 93 HG13 -0.03 0.25 0.05 -0.04 1.21 1.43 3ggvI1 ILE 93 HG23 0.06 -0.02 -0.24 -0.04 0.93 0.68 3ggvI1 ILE 93 HD13 -0.12 -0.02 -0.15 -0.04 0.88 0.55 3ggvI1 GLY 94 H 0.00 0.41 -0.46 -0.55 8.43 7.84 3ggvI1 GLY 94 HA2 -0.00 0.03 0.28 -0.51 4.01 3.80 3ggvI1 GLY 94 HA3 0.00 -0.01 0.28 -0.51 4.01 3.77 3ggvI1 CYS 95 H -0.02 0.39 -0.08 -0.55 8.50 8.24 3ggvI1 CYS 95 HA -0.04 0.16 0.68 -0.75 4.58 4.63 3ggvI1 CYS 95 HB2 -0.06 0.07 -0.11 -0.04 2.97 2.83 3ggvI1 CYS 95 HB3 -0.03 -0.12 -0.03 -0.04 2.97 2.75 3ggvI1 THR 96 H -0.02 0.27 0.17 -0.55 8.28 8.15 3ggvI1 THR 96 HA -0.01 0.15 1.01 -0.75 4.39 4.79 3ggvI1 THR 96 HB -0.01 0.01 0.06 -0.04 4.32 4.33 3ggvI1 THR 96 HG23 -0.01 0.03 -0.27 -0.04 1.22 0.93 3ggvI1 LEU 97 H 0.01 0.11 0.13 -0.55 8.37 8.08 3ggvI1 LEU 97 HA 0.04 0.10 0.68 -0.75 4.35 4.41 3ggvI1 LEU 97 HB2 0.05 -0.03 0.15 -0.04 1.64 1.77 3ggvI1 LEU 97 HB3 0.14 0.02 -0.09 -0.04 1.64 1.67 3ggvI1 LEU 97 HG 0.09 0.01 -0.01 -0.04 1.64 1.69 3ggvI1 LEU 97 HD13 0.01 0.01 0.02 -0.04 0.93 0.92 3ggvI1 LEU 97 HD23 0.03 -0.01 -0.01 -0.04 0.89 0.86 3ggvI1 ASN 98 H 0.09 0.26 0.20 -0.55 8.53 8.53 3ggvI1 ASN 98 HA -0.10 0.14 0.71 -0.75 4.76 4.76 3ggvI1 ASN 98 HB2 0.01 -0.01 0.01 -0.04 2.88 2.86 3ggvI1 ASN 98 HB3 -0.03 -0.03 -0.01 -0.04 2.79 2.68 3ggvI1 ASN 98 HD21 -0.01 -0.01 -0.22 -0.04 7.03 6.75 3ggvI1 ASN 98 HD22 -0.00 0.11 -0.27 -0.04 7.74 7.53 3ggvI1 PHE 99 H -0.31 0.28 0.03 -0.55 8.34 7.79 3ggvI1 PHE 99 HA -0.02 0.11 0.19 -0.75 4.62 4.15 3ggvI1 PHE 99 HB2 -0.03 -0.00 0.08 -0.04 3.15 3.16 3ggvI1 PHE 99 HB3 -0.04 0.25 0.02 -0.04 3.06 3.24 3ggvI1 PHE 99 HD2 -0.03 0.00 -0.22 -0.04 7.28 7.00 3ggvI1 PHE 99 HE2 -0.02 0.01 -0.07 -0.04 7.38 7.26 3ggvI1 PHE 99 HZ -0.02 0.01 -0.04 -0.04 7.32 7.23