============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. TYR 15 0.840 -1.113 23.374 -5.283 -99.200 -91.000 HIS 21 0.900 -0.088 23.608 -12.322 -99.200 -91.000 PHE 31 1.000 -11.282 13.358 -14.146 -99.200 -91.000 TYR 32 0.840 -10.622 15.295 -18.395 -99.200 -91.000 PHE 44 1.000 -22.650 13.083 -20.768 -99.200 -91.000 PHE 45 1.000 -15.960 15.053 -21.194 -99.200 -91.000 PHE 60 1.000 -13.611 23.857 -10.319 -99.200 -91.000 PHE 61 1.000 -10.587 18.385 -10.447 -99.200 -91.000 TYR 71 0.840 -12.220 27.777 -13.611 -99.200 -91.000 HIS 80 0.900 -19.838 21.232 -15.746 -99.200 -91.000 HIS 88 0.900 -24.806 5.948 -14.378 -99.200 -91.000 HIS 89 0.900 -25.008 10.650 -17.432 -99.200 -91.000 PHE 90 1.000 -20.404 15.081 -9.208 -99.200 -91.000 HIS 96 0.900 -13.944 6.372 -14.958 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gknA1 GLY 2 HA2 0.07 0.04 0.17 -0.51 4.01 3.77 2gknA1 GLY 2 HA3 0.04 -0.04 0.21 -0.51 4.01 3.72 2gknA1 LEU 3 H 0.06 0.14 0.11 -0.55 8.37 8.13 2gknA1 LEU 3 HA 0.05 0.10 0.43 -0.75 4.35 4.17 2gknA1 LEU 3 HB2 0.04 -0.00 0.14 -0.04 1.64 1.78 2gknA1 LEU 3 HB3 0.02 -0.02 0.13 -0.04 1.64 1.73 2gknA1 LEU 3 HG 0.01 0.03 -0.17 -0.04 1.64 1.47 2gknA1 LEU 3 HD13 0.02 -0.01 0.03 -0.04 0.93 0.93 2gknA1 LEU 3 HD23 0.00 0.01 -0.03 -0.04 0.89 0.83 2gknA1 LEU 4 H 0.02 0.08 -0.15 -0.55 8.37 7.78 2gknA1 LEU 4 HA 0.01 0.08 0.41 -0.75 4.35 4.09 2gknA1 LEU 4 HB2 0.01 -0.02 0.05 -0.04 1.64 1.64 2gknA1 LEU 4 HB3 0.01 0.07 -0.06 -0.04 1.64 1.61 2gknA1 LEU 4 HG 0.01 -0.05 0.04 -0.04 1.64 1.59 2gknA1 LEU 4 HD13 0.01 0.01 0.00 -0.04 0.93 0.91 2gknA1 LEU 4 HD23 0.01 0.01 0.02 -0.04 0.89 0.88 2gknA1 SER 5 H 0.02 0.22 -0.30 -0.55 8.46 7.85 2gknA1 SER 5 HA 0.01 0.04 0.44 -0.75 4.49 4.23 2gknA1 SER 5 HB2 0.01 -0.05 0.07 -0.04 3.95 3.94 2gknA1 SER 5 HB3 0.02 0.22 0.09 -0.04 3.93 4.22 2gknA1 ARG 6 H 0.02 0.51 -0.07 -0.55 8.46 8.37 2gknA1 ARG 6 HA 0.01 0.05 0.46 -0.75 4.34 4.10 2gknA1 ARG 6 HB2 0.03 0.05 0.13 -0.04 1.90 2.06 2gknA1 ARG 6 HB3 0.02 0.01 -0.02 -0.04 1.80 1.77 2gknA1 ARG 6 HG2 0.02 -0.01 -0.01 -0.04 1.67 1.63 2gknA1 ARG 6 HG3 0.03 0.19 -0.00 -0.04 1.67 1.84 2gknA1 ARG 6 HD2 0.05 -0.07 -0.05 -0.04 3.22 3.11 2gknA1 ARG 6 HD3 0.03 0.05 -0.03 -0.04 3.22 3.23 2gknA1 LEU 7 H 0.01 0.56 -0.09 -0.55 8.37 8.30 2gknA1 LEU 7 HA 0.01 0.12 0.46 -0.75 4.35 4.19 2gknA1 LEU 7 HB2 0.01 0.08 0.14 -0.04 1.64 1.82 2gknA1 LEU 7 HB3 0.01 -0.04 0.03 -0.04 1.64 1.60 2gknA1 LEU 7 HG 0.01 0.12 0.03 -0.04 1.64 1.76 2gknA1 LEU 7 HD13 0.01 -0.03 -0.04 -0.04 0.93 0.82 2gknA1 LEU 7 HD23 0.01 0.02 -0.02 -0.04 0.89 0.86 2gknA1 ARG 8 H 0.01 0.36 -0.26 -0.55 8.46 8.01 2gknA1 ARG 8 HA 0.00 0.05 0.54 -0.75 4.34 4.18 2gknA1 ARG 8 HB2 0.01 0.11 0.13 -0.04 1.90 2.10 2gknA1 ARG 8 HB3 0.00 -0.04 0.11 -0.04 1.80 1.83 2gknA1 ARG 8 HG2 0.00 -0.04 0.02 -0.04 1.67 1.62 2gknA1 ARG 8 HG3 0.01 0.18 0.09 -0.04 1.67 1.91 2gknA1 ARG 8 HD2 0.00 -0.01 0.02 -0.04 3.22 3.19 2gknA1 ARG 8 HD3 0.00 -0.05 0.00 -0.04 3.22 3.14 2gknA1 LYS 9 H 0.01 0.29 -0.45 -0.55 8.42 7.71 2gknA1 LYS 9 HA 0.00 0.11 0.76 -0.75 4.32 4.44 2gknA1 LYS 9 HB2 0.01 0.05 0.14 -0.04 1.87 2.03 2gknA1 LYS 9 HB3 0.00 -0.06 0.17 -0.04 1.79 1.86 2gknA1 LYS 9 HG2 0.00 -0.02 -0.09 -0.04 1.46 1.31 2gknA1 LYS 9 HG3 0.01 0.03 -0.01 -0.04 1.46 1.44 2gknA1 LYS 9 HD2 0.00 -0.03 0.02 -0.04 1.69 1.65 2gknA1 LYS 9 HD3 0.00 -0.01 0.01 -0.04 1.68 1.64 2gknA1 LYS 9 HE2 0.00 -0.00 -0.04 -0.04 2.99 2.91 2gknA1 LYS 9 HE3 0.00 -0.04 -0.01 -0.04 2.99 2.90 2gknA1 ARG 10 H 0.00 0.33 -0.47 -0.55 8.46 7.77 2gknA1 ARG 10 HA 0.00 0.07 0.29 -0.75 4.34 3.95 2gknA1 ARG 10 HB2 0.00 0.10 -0.13 -0.04 1.90 1.83 2gknA1 ARG 10 HB3 0.00 -0.08 0.19 -0.04 1.80 1.87 2gknA1 ARG 10 HG2 0.00 -0.03 0.03 -0.04 1.67 1.63 2gknA1 ARG 10 HG3 0.00 0.06 -0.11 -0.04 1.67 1.59 2gknA1 ARG 10 HD2 0.00 -0.02 -0.03 -0.04 3.22 3.13 2gknA1 ARG 10 HD3 0.00 0.01 -0.07 -0.04 3.22 3.12 2gknA1 GLU 11 H 0.01 0.43 -0.26 -0.55 8.60 8.24 2gknA1 GLU 11 HA 0.00 0.11 0.63 -0.75 4.29 4.28 2gknA1 GLU 11 HB2 0.01 -0.06 0.02 -0.04 2.09 2.01 2gknA1 GLU 11 HB3 0.01 0.03 -0.01 -0.04 1.99 1.98 2gknA1 GLU 11 HG2 0.00 -0.00 0.00 -0.04 2.34 2.30 2gknA1 GLU 11 HG3 0.00 0.08 -0.08 -0.04 2.34 2.30 2gknA1 PRO 12 HA 0.01 0.04 0.46 -0.51 4.44 4.43 2gknA1 PRO 12 HB2 0.00 0.05 -0.08 -0.04 2.28 2.22 2gknA1 PRO 12 HB3 0.00 0.02 0.08 -0.04 2.02 2.08 2gknA1 PRO 12 HG2 0.00 -0.01 0.01 -0.04 2.03 2.00 2gknA1 PRO 12 HG3 0.00 0.03 0.06 -0.04 2.03 2.08 2gknA1 PRO 12 HD2 0.00 0.06 0.21 -0.04 3.68 3.91 2gknA1 PRO 12 HD3 0.00 0.22 0.21 -0.04 3.65 4.04 2gknA1 ILE 13 H 0.01 0.10 0.12 -0.55 8.25 7.93 2gknA1 ILE 13 HA 0.02 0.02 0.52 -0.75 4.18 3.99 2gknA1 ILE 13 HB 0.01 -0.01 0.15 -0.04 1.89 1.99 2gknA1 ILE 13 HG12 0.01 -0.02 0.01 -0.04 1.49 1.45 2gknA1 ILE 13 HG13 0.01 0.04 0.04 -0.04 1.21 1.26 2gknA1 ILE 13 HG23 0.01 0.00 -0.10 -0.04 0.93 0.80 2gknA1 ILE 13 HD13 0.00 0.00 0.00 -0.04 0.88 0.84 2gknA1 SER 14 H 0.04 0.08 0.21 -0.55 8.46 8.25 2gknA1 SER 14 HA 0.02 0.18 0.55 -0.75 4.49 4.49 2gknA1 SER 14 HB2 0.06 0.20 0.31 -0.04 3.95 4.48 2gknA1 SER 14 HB3 0.03 0.15 0.16 -0.04 3.93 4.23 2gknA1 ILE 15 H 0.03 0.28 0.22 -0.55 8.25 8.23 2gknA1 ILE 15 HA 0.00 0.06 0.50 -0.75 4.18 3.99 2gknA1 ILE 15 HB 0.01 0.09 0.22 -0.04 1.89 2.17 2gknA1 ILE 15 HG12 -0.01 -0.01 0.04 -0.04 1.49 1.47 2gknA1 ILE 15 HG13 -0.00 -0.01 0.14 -0.04 1.21 1.29 2gknA1 ILE 15 HG23 -0.03 -0.00 -0.11 -0.04 0.93 0.75 2gknA1 ILE 15 HD13 -0.02 0.02 0.00 -0.04 0.88 0.84 2gknA1 TYR 16 H 0.14 0.65 0.01 -0.55 8.29 8.54 2gknA1 TYR 16 HA -0.02 0.05 0.34 -0.75 4.56 4.18 2gknA1 TYR 16 HB2 -0.01 0.04 -0.29 -0.04 3.06 2.76 2gknA1 TYR 16 HB3 -0.00 0.01 -0.15 -0.04 2.98 2.79 2gknA1 TYR 16 HD2 0.01 0.06 -0.13 -0.04 7.15 7.05 2gknA1 TYR 16 HE2 0.05 0.04 -0.06 -0.04 6.85 6.84 2gknA1 ASP 17 H 0.13 0.16 -0.42 -0.55 8.40 7.72 2gknA1 ASP 17 HA -0.10 -0.04 0.40 -0.75 4.63 4.13 2gknA1 ASP 17 HB2 0.05 0.16 0.13 -0.04 2.71 3.01 2gknA1 ASP 17 HB3 0.01 0.03 -0.01 -0.04 2.70 2.70 2gknA1 LYS 18 H -0.01 0.46 -0.06 -0.55 8.42 8.25 2gknA1 LYS 18 HA -0.03 0.05 0.29 -0.75 4.32 3.88 2gknA1 LYS 18 HB2 -0.02 -0.02 0.07 -0.04 1.87 1.86 2gknA1 LYS 18 HB3 -0.01 -0.02 0.05 -0.04 1.79 1.76 2gknA1 LYS 18 HG2 -0.01 0.13 0.20 -0.04 1.46 1.73 2gknA1 LYS 18 HG3 -0.03 -0.02 -0.05 -0.04 1.46 1.33 2gknA1 LYS 18 HD2 -0.01 -0.05 -0.03 -0.04 1.69 1.56 2gknA1 LYS 18 HD3 -0.01 0.08 -0.14 -0.04 1.68 1.58 2gknA1 LYS 18 HE2 -0.01 -0.07 -0.01 -0.04 2.99 2.86 2gknA1 LYS 18 HE3 -0.02 -0.06 -0.02 -0.04 2.99 2.85 2gknA1 ILE 19 H -0.07 0.40 -0.23 -0.55 8.25 7.80 2gknA1 ILE 19 HA -0.06 0.16 0.75 -0.75 4.18 4.28 2gknA1 ILE 19 HB -0.07 -0.01 0.01 -0.04 1.89 1.77 2gknA1 ILE 19 HG12 -0.08 0.24 0.03 -0.04 1.49 1.65 2gknA1 ILE 19 HG13 -0.12 -0.03 -0.19 -0.04 1.21 0.83 2gknA1 ILE 19 HG23 -0.06 -0.00 -0.06 -0.04 0.93 0.77 2gknA1 ILE 19 HD13 -0.07 -0.03 -0.15 -0.04 0.88 0.58 2gknA1 GLY 20 H -0.15 0.15 -0.15 -0.55 8.43 7.73 2gknA1 GLY 20 HA2 -0.10 0.07 0.20 -0.51 4.01 3.67 2gknA1 GLY 20 HA3 -0.09 0.16 0.87 -0.51 4.01 4.44 2gknA1 GLY 21 H -0.42 0.61 0.30 -0.55 8.43 8.38 2gknA1 GLY 21 HA2 -1.70 0.05 0.25 -0.51 4.01 2.10 2gknA1 GLY 21 HA3 -0.40 -0.00 0.41 -0.51 4.01 3.51 2gknA1 HIS 22 H 0.08 0.16 0.19 -0.55 8.41 8.28 2gknA1 HIS 22 HA 0.15 0.07 0.38 -0.75 4.63 4.48 2gknA1 HIS 22 HB2 0.22 0.01 0.16 -0.04 3.26 3.62 2gknA1 HIS 22 HB3 0.08 0.02 0.12 -0.04 3.20 3.37 2gknA1 HIS 22 HD2 0.06 0.00 -0.20 -0.04 6.97 6.79 2gknA1 HIS 22 HE1 0.09 0.05 -0.07 -0.04 7.75 7.77 2gknA1 GLU 23 H 0.07 0.16 -0.06 -0.55 8.60 8.23 2gknA1 GLU 23 HA 0.10 0.04 0.40 -0.75 4.29 4.08 2gknA1 GLU 23 HB2 0.02 0.08 0.12 -0.04 2.09 2.27 2gknA1 GLU 23 HB3 0.02 0.06 -0.01 -0.04 1.99 2.02 2gknA1 GLU 23 HG2 0.08 -0.01 0.04 -0.04 2.34 2.41 2gknA1 GLU 23 HG3 0.06 -0.04 0.06 -0.04 2.34 2.38 2gknA1 ALA 24 H -0.06 0.34 -0.38 -0.55 8.40 7.75 2gknA1 ALA 24 HA -0.03 0.08 0.45 -0.75 4.34 4.08 2gknA1 ALA 24 HB3 -0.08 0.06 -0.11 -0.04 1.41 1.23 2gknA1 ILE 25 H -0.07 0.37 -0.23 -0.55 8.25 7.77 2gknA1 ILE 25 HA -0.03 0.03 0.40 -0.75 4.18 3.83 2gknA1 ILE 25 HB -0.07 0.09 0.11 -0.04 1.89 1.98 2gknA1 ILE 25 HG12 -0.02 -0.02 -0.09 -0.04 1.49 1.32 2gknA1 ILE 25 HG13 -0.06 0.07 -0.09 -0.04 1.21 1.09 2gknA1 ILE 25 HG23 0.07 -0.01 -0.09 -0.04 0.93 0.86 2gknA1 ILE 25 HD13 0.18 -0.03 -0.16 -0.04 0.88 0.83 2gknA1 GLU 26 H -0.05 0.59 -0.07 -0.55 8.60 8.52 2gknA1 GLU 26 HA 0.03 -0.00 0.48 -0.75 4.29 4.04 2gknA1 GLU 26 HB2 0.05 0.12 0.16 -0.04 2.09 2.37 2gknA1 GLU 26 HB3 0.06 -0.02 -0.02 -0.04 1.99 1.97 2gknA1 GLU 26 HG2 0.04 -0.04 0.04 -0.04 2.34 2.34 2gknA1 GLU 26 HG3 -0.10 0.12 0.03 -0.04 2.34 2.35 2gknA1 VAL 27 H 0.01 0.43 -0.27 -0.55 8.24 7.87 2gknA1 VAL 27 HA 0.03 0.00 0.39 -0.75 4.13 3.80 2gknA1 VAL 27 HB 0.00 0.17 0.16 -0.04 2.12 2.40 2gknA1 VAL 27 HG13 0.01 -0.01 -0.06 -0.04 0.97 0.87 2gknA1 VAL 27 HG23 0.02 0.02 0.06 -0.04 0.95 1.01 2gknA1 VAL 28 H 0.01 0.41 -0.19 -0.55 8.24 7.92 2gknA1 VAL 28 HA 0.00 0.08 0.49 -0.75 4.13 3.95 2gknA1 VAL 28 HB -0.04 0.05 0.15 -0.04 2.12 2.23 2gknA1 VAL 28 HG13 -0.12 -0.03 -0.18 -0.04 0.97 0.59 2gknA1 VAL 28 HG23 -0.05 0.07 -0.03 -0.04 0.95 0.89 2gknA1 VAL 29 H 0.08 0.68 -0.04 -0.55 8.24 8.41 2gknA1 VAL 29 HA 0.28 -0.02 0.34 -0.75 4.13 3.97 2gknA1 VAL 29 HB 0.18 0.13 0.13 -0.04 2.12 2.51 2gknA1 VAL 29 HG13 0.41 -0.02 -0.07 -0.04 0.97 1.24 2gknA1 VAL 29 HG23 0.30 0.03 -0.04 -0.04 0.95 1.20 2gknA1 GLU 30 H 0.11 0.46 -0.25 -0.55 8.60 8.37 2gknA1 GLU 30 HA 0.13 0.00 0.49 -0.75 4.29 4.16 2gknA1 GLU 30 HB2 0.07 0.18 0.14 -0.04 2.09 2.44 2gknA1 GLU 30 HB3 0.05 0.10 0.06 -0.04 1.99 2.16 2gknA1 GLU 30 HG2 0.04 0.01 -0.02 -0.04 2.34 2.33 2gknA1 GLU 30 HG3 0.04 -0.03 -0.03 -0.04 2.34 2.27 2gknA1 ASP 31 H 0.06 0.45 -0.15 -0.55 8.40 8.21 2gknA1 ASP 31 HA 0.02 0.02 0.54 -0.75 4.63 4.45 2gknA1 ASP 31 HB2 0.03 0.04 0.14 -0.04 2.71 2.88 2gknA1 ASP 31 HB3 0.04 0.14 0.21 -0.04 2.70 3.05 2gknA1 PHE 32 H 0.15 0.68 -0.08 -0.55 8.34 8.54 2gknA1 PHE 32 HA -0.12 0.05 0.40 -0.75 4.62 4.19 2gknA1 PHE 32 HB2 -0.11 0.04 0.04 -0.04 3.15 3.08 2gknA1 PHE 32 HB3 -0.18 0.11 0.18 -0.04 3.06 3.13 2gknA1 PHE 32 HD2 -0.23 0.01 -0.16 -0.04 7.28 6.86 2gknA1 PHE 32 HE2 -0.11 0.07 -0.06 -0.04 7.38 7.24 2gknA1 PHE 32 HZ -0.07 -0.03 -0.11 -0.04 7.32 7.07 2gknA1 TYR 33 H -0.06 0.50 -0.21 -0.55 8.29 7.97 2gknA1 TYR 33 HA -0.51 -0.02 0.37 -0.75 4.56 3.64 2gknA1 TYR 33 HB2 -0.15 0.13 0.10 -0.04 3.06 3.11 2gknA1 TYR 33 HB3 -0.26 -0.04 0.01 -0.04 2.98 2.65 2gknA1 TYR 33 HD2 -0.37 0.08 -0.01 -0.04 7.15 6.80 2gknA1 TYR 33 HE2 -0.23 -0.02 -0.09 -0.04 6.85 6.47 2gknA1 VAL 34 H -0.02 0.38 -0.27 -0.55 8.24 7.78 2gknA1 VAL 34 HA -0.05 0.01 0.53 -0.75 4.13 3.87 2gknA1 VAL 34 HB -0.02 0.17 0.20 -0.04 2.12 2.43 2gknA1 VAL 34 HG13 -0.02 -0.02 -0.05 -0.04 0.97 0.83 2gknA1 VAL 34 HG23 0.00 0.09 0.09 -0.04 0.95 1.08 2gknA1 ARG 35 H -0.11 0.53 -0.19 -0.55 8.46 8.14 2gknA1 ARG 35 HA -0.18 0.01 0.33 -0.75 4.34 3.75 2gknA1 ARG 35 HB2 -0.15 0.20 0.21 -0.04 1.90 2.11 2gknA1 ARG 35 HB3 -0.29 -0.09 0.02 -0.04 1.80 1.40 2gknA1 ARG 35 HG2 -0.01 -0.07 0.01 -0.04 1.67 1.55 2gknA1 ARG 35 HG3 -0.03 0.27 0.10 -0.04 1.67 1.98 2gknA1 ARG 35 HD2 0.09 0.07 -0.02 -0.04 3.22 3.32 2gknA1 ARG 35 HD3 0.13 -0.09 -0.00 -0.04 3.22 3.22 2gknA1 VAL 36 H -0.39 0.57 0.04 -0.55 8.24 7.91 2gknA1 VAL 36 HA -0.38 -0.00 0.40 -0.75 4.13 3.39 2gknA1 VAL 36 HB -0.48 0.04 0.07 -0.04 2.12 1.71 2gknA1 VAL 36 HG13 -0.18 -0.01 -0.22 -0.04 0.97 0.52 2gknA1 VAL 36 HG23 -0.41 0.01 -0.00 -0.04 0.95 0.51 2gknA1 LEU 37 H -0.17 0.52 -0.27 -0.55 8.37 7.91 2gknA1 LEU 37 HA -0.03 0.03 0.57 -0.75 4.35 4.17 2gknA1 LEU 37 HB2 -0.08 0.16 0.11 -0.04 1.64 1.80 2gknA1 LEU 37 HB3 -0.04 -0.05 0.07 -0.04 1.64 1.57 2gknA1 LEU 37 HG -0.19 0.06 0.04 -0.04 1.64 1.50 2gknA1 LEU 37 HD13 -0.11 -0.02 -0.01 -0.04 0.93 0.75 2gknA1 LEU 37 HD23 -0.13 -0.01 -0.04 -0.04 0.89 0.67 2gknA1 ALA 38 H -0.10 0.42 -0.20 -0.55 8.40 7.97 2gknA1 ALA 38 HA -0.02 0.08 0.68 -0.75 4.34 4.33 2gknA1 ALA 38 HB3 -0.04 0.01 0.11 -0.04 1.41 1.45 2gknA1 ASP 39 H -0.05 0.27 -0.57 -0.55 8.40 7.50 2gknA1 ASP 39 HA 0.06 0.08 0.78 -0.75 4.63 4.80 2gknA1 ASP 39 HB2 -0.01 0.18 0.08 -0.04 2.71 2.92 2gknA1 ASP 39 HB3 0.05 0.19 0.24 -0.04 2.70 3.14 2gknA1 ASP 40 H 0.07 0.27 0.10 -0.55 8.40 8.29 2gknA1 ASP 40 HA 0.07 0.09 0.33 -0.75 4.63 4.37 2gknA1 ASP 40 HB2 0.05 0.02 0.15 -0.04 2.71 2.87 2gknA1 ASP 40 HB3 0.04 0.09 0.07 -0.04 2.70 2.85 2gknA1 GLN 41 H 0.14 0.06 -0.56 -0.55 8.47 7.56 2gknA1 GLN 41 HA 0.18 0.16 0.69 -0.75 4.36 4.64 2gknA1 GLN 41 HB2 0.18 -0.01 0.01 -0.04 2.15 2.29 2gknA1 GLN 41 HB3 0.29 -0.01 -0.01 -0.04 2.02 2.25 2gknA1 GLN 41 HG2 0.15 -0.02 -0.07 -0.04 2.40 2.42 2gknA1 GLN 41 HG3 0.19 0.01 -0.01 -0.04 2.39 2.54 2gknA1 GLN 41 HE21 0.11 -0.01 0.01 -0.04 6.97 7.03 2gknA1 GLN 41 HE22 0.11 0.02 -0.03 -0.04 7.69 7.75 2gknA1 LEU 42 H 0.18 0.44 -0.05 -0.55 8.37 8.40 2gknA1 LEU 42 HA 0.51 0.15 0.86 -0.75 4.35 5.11 2gknA1 LEU 42 HB2 0.18 0.34 0.15 -0.04 1.64 2.27 2gknA1 LEU 42 HB3 0.29 -0.04 0.02 -0.04 1.64 1.86 2gknA1 LEU 42 HG 0.20 -0.14 -0.20 -0.04 1.64 1.46 2gknA1 LEU 42 HD13 0.19 -0.01 -0.11 -0.04 0.93 0.97 2gknA1 LEU 42 HD23 0.15 0.03 -0.06 -0.04 0.89 0.97 2gknA1 SER 43 H 0.15 0.34 0.19 -0.55 8.46 8.60 2gknA1 SER 43 HA 0.22 0.05 0.27 -0.75 4.49 4.29 2gknA1 SER 43 HB2 0.07 -0.01 0.05 -0.04 3.95 4.01 2gknA1 SER 43 HB3 0.06 0.27 0.11 -0.04 3.93 4.33 2gknA1 ALA 44 H 0.05 0.14 -0.26 -0.55 8.40 7.78 2gknA1 ALA 44 HA -0.01 0.05 0.32 -0.75 4.34 3.95 2gknA1 ALA 44 HB3 -0.13 0.02 0.02 -0.04 1.41 1.28 2gknA1 PHE 45 H 0.14 0.42 -0.38 -0.55 8.34 7.97 2gknA1 PHE 45 HA -0.18 0.08 0.50 -0.75 4.62 4.27 2gknA1 PHE 45 HB2 -0.30 0.19 0.09 -0.04 3.15 3.08 2gknA1 PHE 45 HB3 -0.59 -0.04 0.01 -0.04 3.06 2.40 2gknA1 PHE 45 HD2 -0.11 0.10 0.10 -0.04 7.28 7.33 2gknA1 PHE 45 HE2 -0.26 0.16 -0.04 -0.04 7.38 7.19 2gknA1 PHE 45 HZ -1.10 -0.04 0.03 -0.04 7.32 6.16 2gknA1 PHE 46 H 0.25 0.55 -0.19 -0.55 8.34 8.40 2gknA1 PHE 46 HA 0.03 0.12 0.67 -0.75 4.62 4.68 2gknA1 PHE 46 HB2 0.01 0.14 0.07 -0.04 3.15 3.33 2gknA1 PHE 46 HB3 -0.03 -0.08 0.13 -0.04 3.06 3.04 2gknA1 PHE 46 HD2 0.03 0.05 -0.07 -0.04 7.28 7.25 2gknA1 PHE 46 HE2 0.05 -0.01 -0.10 -0.04 7.38 7.27 2gknA1 PHE 46 HZ 0.08 -0.03 -0.09 -0.04 7.32 7.23 2gknA1 SER 47 H 0.03 0.33 -0.41 -0.55 8.46 7.87 2gknA1 SER 47 HA 0.04 0.04 0.36 -0.75 4.49 4.17 2gknA1 SER 47 HB2 -0.01 -0.01 0.12 -0.04 3.95 4.02 2gknA1 SER 47 HB3 -0.02 0.08 0.09 -0.04 3.93 4.04 2gknA1 GLY 48 H -0.00 0.15 -0.26 -0.55 8.43 7.78 2gknA1 GLY 48 HA2 -0.00 0.18 0.75 -0.51 4.01 4.43 2gknA1 GLY 48 HA3 -0.01 -0.00 0.31 -0.51 4.01 3.79 2gknA1 THR 49 H 0.04 0.55 -0.37 -0.55 8.28 7.95 2gknA1 THR 49 HA 0.01 0.11 0.66 -0.75 4.39 4.42 2gknA1 THR 49 HB 0.16 0.16 0.10 -0.04 4.32 4.70 2gknA1 THR 49 HG23 0.09 -0.04 -0.27 -0.04 1.22 0.95 2gknA1 ASN 50 H -0.01 0.21 0.15 -0.55 8.53 8.33 2gknA1 ASN 50 HA -0.02 0.13 0.76 -0.75 4.76 4.88 2gknA1 ASN 50 HB2 -0.01 0.13 0.14 -0.04 2.88 3.10 2gknA1 ASN 50 HB3 -0.02 -0.00 0.23 -0.04 2.79 2.96 2gknA1 ASN 50 HD21 -0.01 0.03 0.01 -0.04 7.03 7.02 2gknA1 ASN 50 HD22 -0.01 0.09 0.05 -0.04 7.74 7.82 2gknA1 MET 51 H -0.05 0.34 0.19 -0.55 8.47 8.40 2gknA1 MET 51 HA -0.17 0.05 0.22 -0.75 4.52 3.87 2gknA1 MET 51 HB2 -0.09 0.01 0.10 -0.04 2.15 2.13 2gknA1 MET 51 HB3 -0.19 0.01 0.03 -0.04 2.03 1.84 2gknA1 MET 51 HG2 -0.06 0.22 0.10 -0.04 2.63 2.85 2gknA1 MET 51 HG3 -0.12 0.04 0.03 -0.04 2.56 2.47 2gknA1 MET 51 HE3 -0.70 -0.02 -0.01 -0.04 2.10 1.33 2gknA1 SER 52 H -0.05 0.11 -0.14 -0.55 8.46 7.83 2gknA1 SER 52 HA -0.03 0.13 0.49 -0.75 4.49 4.32 2gknA1 SER 52 HB2 -0.02 -0.00 0.01 -0.04 3.95 3.90 2gknA1 SER 52 HB3 -0.01 0.06 0.03 -0.04 3.93 3.97 2gknA1 ARG 53 H -0.03 0.11 -0.19 -0.55 8.46 7.80 2gknA1 ARG 53 HA -0.00 0.09 0.48 -0.75 4.34 4.15 2gknA1 ARG 53 HB2 -0.01 -0.02 0.09 -0.04 1.90 1.91 2gknA1 ARG 53 HB3 -0.02 0.14 0.11 -0.04 1.80 1.99 2gknA1 ARG 53 HG2 -0.01 -0.04 -0.06 -0.04 1.67 1.51 2gknA1 ARG 53 HG3 -0.01 0.02 0.03 -0.04 1.67 1.67 2gknA1 ARG 53 HD2 -0.02 0.01 0.02 -0.04 3.22 3.19 2gknA1 ARG 53 HD3 -0.02 0.01 -0.01 -0.04 3.22 3.16 2gknA1 LEU 54 H -0.06 0.47 -0.09 -0.55 8.37 8.15 2gknA1 LEU 54 HA -0.01 0.04 0.44 -0.75 4.35 4.06 2gknA1 LEU 54 HB2 -0.05 0.05 0.01 -0.04 1.64 1.60 2gknA1 LEU 54 HB3 -0.22 0.05 0.07 -0.04 1.64 1.49 2gknA1 LEU 54 HG -0.20 -0.01 -0.27 -0.04 1.64 1.12 2gknA1 LEU 54 HD13 0.07 -0.01 -0.02 -0.04 0.93 0.92 2gknA1 LEU 54 HD23 -0.01 0.01 -0.09 -0.04 0.89 0.77 2gknA1 LYS 55 H -0.12 0.57 -0.12 -0.55 8.42 8.20 2gknA1 LYS 55 HA 0.13 -0.01 0.38 -0.75 4.32 4.06 2gknA1 LYS 55 HB2 -0.01 0.11 0.12 -0.04 1.87 2.05 2gknA1 LYS 55 HB3 0.09 -0.03 -0.02 -0.04 1.79 1.79 2gknA1 LYS 55 HG2 0.18 -0.03 -0.02 -0.04 1.46 1.55 2gknA1 LYS 55 HG3 -0.29 0.12 0.09 -0.04 1.46 1.35 2gknA1 LYS 55 HD2 0.08 -0.03 -0.05 -0.04 1.69 1.65 2gknA1 LYS 55 HD3 0.15 0.03 -0.02 -0.04 1.68 1.79 2gknA1 LYS 55 HE2 -0.14 0.02 -0.09 -0.04 2.99 2.74 2gknA1 LYS 55 HE3 -0.03 -0.04 -0.08 -0.04 2.99 2.80 2gknA1 GLY 56 H 0.02 0.34 -0.49 -0.55 8.43 7.75 2gknA1 GLY 56 HA2 0.08 0.03 0.51 -0.51 4.01 4.12 2gknA1 GLY 56 HA3 0.05 0.10 0.31 -0.51 4.01 3.96 2gknA1 LYS 57 H 0.05 0.55 0.01 -0.55 8.42 8.48 2gknA1 LYS 57 HA 0.12 -0.02 0.46 -0.75 4.32 4.13 2gknA1 LYS 57 HB2 0.09 0.13 0.13 -0.04 1.87 2.18 2gknA1 LYS 57 HB3 0.18 -0.11 0.09 -0.04 1.79 1.90 2gknA1 LYS 57 HG2 0.01 0.34 0.11 -0.04 1.46 1.88 2gknA1 LYS 57 HG3 0.00 -0.04 0.01 -0.04 1.46 1.40 2gknA1 LYS 57 HD2 -0.12 -0.12 -0.07 -0.04 1.69 1.33 2gknA1 LYS 57 HD3 -0.01 -0.03 -0.08 -0.04 1.68 1.52 2gknA1 LYS 57 HE2 -0.02 0.01 -0.04 -0.04 2.99 2.90 2gknA1 LYS 57 HE3 -0.06 -0.01 -0.06 -0.04 2.99 2.83 2gknA1 VAL 58 H 0.11 0.50 -0.24 -0.55 8.24 8.07 2gknA1 VAL 58 HA -0.01 0.02 0.42 -0.75 4.13 3.81 2gknA1 VAL 58 HB 0.22 0.05 0.06 -0.04 2.12 2.41 2gknA1 VAL 58 HG13 0.00 -0.01 -0.13 -0.04 0.97 0.80 2gknA1 VAL 58 HG23 0.13 0.03 -0.07 -0.04 0.95 1.01 2gknA1 VAL 59 H 0.14 0.58 -0.07 -0.55 8.24 8.34 2gknA1 VAL 59 HA 0.16 0.01 0.54 -0.75 4.13 4.08 2gknA1 VAL 59 HB 0.10 0.17 0.16 -0.04 2.12 2.51 2gknA1 VAL 59 HG13 -0.18 -0.03 -0.12 -0.04 0.97 0.60 2gknA1 VAL 59 HG23 0.10 0.03 0.03 -0.04 0.95 1.07 2gknA1 GLU 60 H 0.17 0.38 -0.33 -0.55 8.60 8.27 2gknA1 GLU 60 HA 0.18 0.04 0.35 -0.75 4.29 4.10 2gknA1 GLU 60 HB2 0.27 0.08 0.22 -0.04 2.09 2.62 2gknA1 GLU 60 HB3 0.29 -0.05 0.03 -0.04 1.99 2.22 2gknA1 GLU 60 HG2 0.15 0.11 0.02 -0.04 2.34 2.58 2gknA1 GLU 60 HG3 0.16 0.03 0.05 -0.04 2.34 2.54 2gknA1 PHE 61 H 0.31 0.57 -0.03 -0.55 8.34 8.63 2gknA1 PHE 61 HA -0.19 0.02 0.41 -0.75 4.62 4.10 2gknA1 PHE 61 HB2 -0.42 0.04 0.12 -0.04 3.15 2.85 2gknA1 PHE 61 HB3 -0.31 0.02 0.16 -0.04 3.06 2.90 2gknA1 PHE 61 HD2 -0.90 0.01 -0.10 -0.04 7.28 6.24 2gknA1 PHE 61 HE2 -0.12 -0.01 -0.04 -0.04 7.38 7.16 2gknA1 PHE 61 HZ -0.05 0.00 -0.02 -0.04 7.32 7.21 2gknA1 PHE 62 H 0.13 0.69 -0.09 -0.55 8.34 8.51 2gknA1 PHE 62 HA -0.03 0.02 0.34 -0.75 4.62 4.20 2gknA1 PHE 62 HB2 0.07 0.15 0.15 -0.04 3.15 3.48 2gknA1 PHE 62 HB3 0.01 -0.05 -0.07 -0.04 3.06 2.91 2gknA1 PHE 62 HD2 0.06 -0.01 -0.06 -0.04 7.28 7.23 2gknA1 PHE 62 HE2 -0.09 -0.01 -0.07 -0.04 7.38 7.17 2gknA1 PHE 62 HZ -0.16 -0.02 -0.07 -0.04 7.32 7.03 2gknA1 ALA 63 H 0.16 0.55 -0.27 -0.55 8.40 8.28 2gknA1 ALA 63 HA 0.19 -0.04 0.40 -0.75 4.34 4.13 2gknA1 ALA 63 HB3 0.12 0.01 0.07 -0.04 1.41 1.57 2gknA1 ALA 64 H -0.03 0.51 -0.23 -0.55 8.40 8.09 2gknA1 ALA 64 HA -0.11 0.15 0.51 -0.75 4.34 4.13 2gknA1 ALA 64 HB3 -0.10 0.05 0.09 -0.04 1.41 1.41 2gknA1 ALA 65 H -0.21 0.52 -0.10 -0.55 8.40 8.06 2gknA1 ALA 65 HA -0.18 0.05 0.40 -0.75 4.34 3.85 2gknA1 ALA 65 HB3 -0.22 0.01 0.08 -0.04 1.41 1.24 2gknA1 LEU 66 H -0.03 0.22 -0.52 -0.55 8.37 7.49 2gknA1 LEU 66 HA -0.01 0.22 0.86 -0.75 4.35 4.66 2gknA1 LEU 66 HB2 0.09 0.03 0.04 -0.04 1.64 1.76 2gknA1 LEU 66 HB3 0.04 -0.23 0.11 -0.04 1.64 1.52 2gknA1 LEU 66 HG 0.00 0.20 -0.07 -0.04 1.64 1.73 2gknA1 LEU 66 HD13 -0.07 -0.03 -0.11 -0.04 0.93 0.68 2gknA1 LEU 66 HD23 -0.05 0.02 -0.09 -0.04 0.89 0.73 2gknA1 GLY 67 H -0.08 0.35 -0.13 -0.55 8.43 8.02 2gknA1 GLY 67 HA2 -0.06 0.11 0.26 -0.51 4.01 3.81 2gknA1 GLY 67 HA3 -0.01 -0.01 0.83 -0.51 4.01 4.31 2gknA1 GLY 68 H -0.33 0.62 0.24 -0.55 8.43 8.43 2gknA1 GLY 68 HA2 -1.22 -0.01 0.40 -0.51 4.01 2.67 2gknA1 GLY 68 HA3 -1.06 -0.05 0.27 -0.51 4.01 2.66 2gknA1 PRO 69 HA -0.09 0.22 0.64 -0.51 4.44 4.70 2gknA1 PRO 69 HB2 -0.03 0.02 0.03 -0.04 2.28 2.26 2gknA1 PRO 69 HB3 -0.04 0.06 0.08 -0.04 2.02 2.08 2gknA1 PRO 69 HG2 -0.01 0.01 0.02 -0.04 2.03 2.00 2gknA1 PRO 69 HG3 -0.00 0.03 0.07 -0.04 2.03 2.09 2gknA1 PRO 69 HD2 -0.25 -0.01 0.19 -0.04 3.68 3.57 2gknA1 PRO 69 HD3 -0.27 0.10 0.20 -0.04 3.65 3.64 2gknA1 GLU 70 H -0.08 -0.03 -0.25 -0.55 8.60 7.69 2gknA1 GLU 70 HA 0.01 0.14 0.43 -0.75 4.29 4.11 2gknA1 GLU 70 HB2 0.09 0.10 0.00 -0.04 2.09 2.24 2gknA1 GLU 70 HB3 0.06 -0.06 0.04 -0.04 1.99 1.99 2gknA1 GLU 70 HG2 0.08 0.05 -0.09 -0.04 2.34 2.34 2gknA1 GLU 70 HG3 0.26 0.00 -0.06 -0.04 2.34 2.51 2gknA1 PRO 71 HA 0.05 0.09 0.56 -0.51 4.44 4.63 2gknA1 PRO 71 HB2 0.03 0.07 -0.14 -0.04 2.28 2.20 2gknA1 PRO 71 HB3 0.02 0.05 0.07 -0.04 2.02 2.11 2gknA1 PRO 71 HG2 0.02 -0.02 0.04 -0.04 2.03 2.03 2gknA1 PRO 71 HG3 0.01 0.04 0.05 -0.04 2.03 2.09 2gknA1 PRO 71 HD2 0.03 0.01 0.20 -0.04 3.68 3.87 2gknA1 PRO 71 HD3 0.01 0.22 0.20 -0.04 3.65 4.04 2gknA1 TYR 72 H 0.17 0.16 0.12 -0.55 8.29 8.19 2gknA1 TYR 72 HA 0.07 0.00 0.62 -0.75 4.56 4.50 2gknA1 TYR 72 HB2 0.06 0.08 -0.03 -0.04 3.06 3.13 2gknA1 TYR 72 HB3 0.06 0.03 0.11 -0.04 2.98 3.14 2gknA1 TYR 72 HD2 0.14 0.02 -0.07 -0.04 7.15 7.21 2gknA1 TYR 72 HE2 0.10 0.06 -0.25 -0.04 6.85 6.71 2gknA1 THR 73 H -0.17 0.10 0.13 -0.55 8.28 7.79 2gknA1 THR 73 HA -0.16 0.24 0.78 -0.75 4.39 4.49 2gknA1 THR 73 HB -0.08 0.00 0.11 -0.04 4.32 4.30 2gknA1 THR 73 HG23 -0.02 0.04 -0.13 -0.04 1.22 1.07 2gknA1 GLY 74 H -1.36 -0.05 -0.07 -0.55 8.43 6.40 2gknA1 GLY 74 HA2 -0.25 0.11 0.49 -0.51 4.01 3.85 2gknA1 GLY 74 HA3 -0.46 -0.03 0.32 -0.51 4.01 3.33 2gknA1 ALA 75 H -0.01 0.07 0.10 -0.55 8.40 8.01 2gknA1 ALA 75 HA 0.02 0.21 0.59 -0.75 4.34 4.40 2gknA1 ALA 75 HB3 -0.00 0.01 0.04 -0.04 1.41 1.41 2gknA1 PRO 76 HA 0.17 0.07 0.36 -0.51 4.44 4.52 2gknA1 PRO 76 HB2 0.06 -0.16 0.06 -0.04 2.28 2.19 2gknA1 PRO 76 HB3 0.08 0.05 0.11 -0.04 2.02 2.22 2gknA1 PRO 76 HG2 0.05 0.06 0.09 -0.04 2.03 2.18 2gknA1 PRO 76 HG3 0.08 0.11 0.09 -0.04 2.03 2.27 2gknA1 PRO 76 HD2 0.04 0.08 0.16 -0.04 3.68 3.93 2gknA1 PRO 76 HD3 0.05 0.21 0.21 -0.04 3.65 4.09 2gknA1 MET 77 H 0.09 0.16 0.16 -0.55 8.47 8.33 2gknA1 MET 77 HA 0.09 0.12 0.33 -0.75 4.52 4.30 2gknA1 MET 77 HB2 0.07 -0.06 0.12 -0.04 2.15 2.24 2gknA1 MET 77 HB3 0.05 0.04 -0.07 -0.04 2.03 2.01 2gknA1 MET 77 HG2 -0.07 -0.00 0.08 -0.04 2.63 2.59 2gknA1 MET 77 HG3 0.01 0.04 0.03 -0.04 2.56 2.60 2gknA1 MET 77 HE3 -0.32 0.00 -0.06 -0.04 2.10 1.68 2gknA1 LYS 78 H 0.07 0.05 -0.09 -0.55 8.42 7.90 2gknA1 LYS 78 HA 0.08 0.33 0.43 -0.75 4.32 4.41 2gknA1 LYS 78 HB2 0.05 -0.04 0.11 -0.04 1.87 1.95 2gknA1 LYS 78 HB3 0.04 -0.05 0.05 -0.04 1.79 1.80 2gknA1 LYS 78 HG2 0.03 0.02 -0.04 -0.04 1.46 1.43 2gknA1 LYS 78 HG3 0.03 0.08 0.09 -0.04 1.46 1.62 2gknA1 LYS 78 HD2 0.02 -0.02 0.00 -0.04 1.69 1.66 2gknA1 LYS 78 HD3 0.03 -0.01 -0.04 -0.04 1.68 1.61 2gknA1 LYS 78 HE2 0.02 -0.01 -0.01 -0.04 2.99 2.95 2gknA1 LYS 78 HE3 0.02 0.03 0.01 -0.04 2.99 3.00 2gknA1 GLN 79 H 0.04 0.01 -0.26 -0.55 8.47 7.71 2gknA1 GLN 79 HA 0.02 0.04 0.35 -0.75 4.36 4.02 2gknA1 GLN 79 HB2 0.02 -0.08 0.08 -0.04 2.15 2.13 2gknA1 GLN 79 HB3 0.01 0.12 0.05 -0.04 2.02 2.17 2gknA1 GLN 79 HG2 -0.01 0.06 -0.17 -0.04 2.40 2.25 2gknA1 GLN 79 HG3 0.01 -0.02 0.02 -0.04 2.39 2.35 2gknA1 GLN 79 HE21 -0.00 -0.01 -0.02 -0.04 6.97 6.90 2gknA1 GLN 79 HE22 -0.01 0.03 -0.06 -0.04 7.69 7.61 2gknA1 VAL 80 H -0.03 0.42 -0.21 -0.55 8.24 7.87 2gknA1 VAL 80 HA -0.11 0.02 0.33 -0.75 4.13 3.62 2gknA1 VAL 80 HB -0.39 0.06 0.05 -0.04 2.12 1.81 2gknA1 VAL 80 HG13 -0.41 -0.02 -0.14 -0.04 0.97 0.36 2gknA1 VAL 80 HG23 -0.06 0.03 -0.10 -0.04 0.95 0.78 2gknA1 HIS 81 H 0.03 0.41 -0.15 -0.55 8.41 8.15 2gknA1 HIS 81 HA -0.02 0.09 0.51 -0.75 4.63 4.46 2gknA1 HIS 81 HB2 -0.00 0.16 0.12 -0.04 3.26 3.51 2gknA1 HIS 81 HB3 -0.01 0.00 0.18 -0.04 3.20 3.33 2gknA1 HIS 81 HD2 -0.05 -0.02 -0.05 -0.04 6.97 6.80 2gknA1 HIS 81 HE1 -0.14 -0.07 -0.03 -0.04 7.75 7.47 2gknA1 GLN 82 H 0.05 0.43 -0.15 -0.55 8.47 8.26 2gknA1 GLN 82 HA 0.05 -0.09 0.48 -0.75 4.36 4.05 2gknA1 GLN 82 HB2 0.02 0.25 0.15 -0.04 2.15 2.53 2gknA1 GLN 82 HB3 0.02 -0.08 -0.07 -0.04 2.02 1.84 2gknA1 GLN 82 HG2 0.03 -0.12 0.05 -0.04 2.40 2.32 2gknA1 GLN 82 HG3 0.03 0.16 0.06 -0.04 2.39 2.60 2gknA1 GLN 82 HE21 0.01 -0.06 -0.02 -0.04 6.97 6.86 2gknA1 GLN 82 HE22 0.01 0.03 -0.03 -0.04 7.69 7.67 2gknA1 GLY 83 H 0.04 0.05 0.22 -0.55 8.43 8.19 2gknA1 GLY 83 HA2 0.03 -0.10 0.37 -0.51 4.01 3.80 2gknA1 GLY 83 HA3 0.02 0.10 0.33 -0.51 4.01 3.95 2gknA1 ARG 84 H 0.06 0.36 -0.18 -0.55 8.46 8.15 2gknA1 ARG 84 HA 0.05 0.22 0.83 -0.75 4.34 4.68 2gknA1 ARG 84 HB2 0.08 0.05 0.09 -0.04 1.90 2.08 2gknA1 ARG 84 HB3 0.12 -0.06 0.14 -0.04 1.80 1.97 2gknA1 ARG 84 HG2 0.01 -0.02 -0.06 -0.04 1.67 1.55 2gknA1 ARG 84 HG3 0.01 0.22 -0.23 -0.04 1.67 1.63 2gknA1 ARG 84 HD2 -0.04 -0.07 0.03 -0.04 3.22 3.10 2gknA1 ARG 84 HD3 -0.03 -0.08 0.04 -0.04 3.22 3.11 2gknA1 GLY 85 H 0.08 0.00 -0.12 -0.55 8.43 7.85 2gknA1 GLY 85 HA2 0.10 -0.07 0.23 -0.51 4.01 3.77 2gknA1 GLY 85 HA3 0.11 0.15 0.36 -0.51 4.01 4.12 2gknA1 ILE 86 H 0.11 0.14 -0.15 -0.55 8.25 7.79 2gknA1 ILE 86 HA 0.08 0.11 0.66 -0.75 4.18 4.28 2gknA1 ILE 86 HB 0.03 0.17 0.09 -0.04 1.89 2.15 2gknA1 ILE 86 HG12 -0.62 0.00 -0.06 -0.04 1.49 0.77 2gknA1 ILE 86 HG13 0.02 -0.03 -0.21 -0.04 1.21 0.95 2gknA1 ILE 86 HG23 -0.02 -0.02 -0.16 -0.04 0.93 0.69 2gknA1 ILE 86 HD13 0.00 0.06 0.01 -0.04 0.88 0.91 2gknA1 THR 87 H 0.84 0.20 0.22 -0.55 8.28 8.99 2gknA1 THR 87 HA 0.12 0.06 0.91 -0.75 4.39 4.73 2gknA1 THR 87 HB 0.07 -0.04 0.22 -0.04 4.32 4.52 2gknA1 THR 87 HG23 0.20 0.08 0.00 -0.04 1.22 1.46 2gknA1 MET 88 H 0.05 0.19 0.17 -0.55 8.47 8.33 2gknA1 MET 88 HA 0.08 0.13 0.52 -0.75 4.52 4.49 2gknA1 MET 88 HB2 -0.00 0.03 0.11 -0.04 2.15 2.25 2gknA1 MET 88 HB3 0.03 0.02 0.08 -0.04 2.03 2.12 2gknA1 MET 88 HG2 -0.00 0.07 -0.01 -0.04 2.63 2.65 2gknA1 MET 88 HG3 0.05 0.00 -0.08 -0.04 2.56 2.49 2gknA1 MET 88 HE3 -0.15 0.01 -0.05 -0.04 2.10 1.87 2gknA1 HIS 89 H 0.08 0.08 -0.06 -0.55 8.41 7.97 2gknA1 HIS 89 HA -0.02 0.14 0.53 -0.75 4.63 4.53 2gknA1 HIS 89 HB2 -0.08 0.05 0.10 -0.04 3.26 3.29 2gknA1 HIS 89 HB3 -0.25 -0.07 0.09 -0.04 3.20 2.93 2gknA1 HIS 89 HD2 -0.41 0.02 -0.10 -0.04 6.97 6.44 2gknA1 HIS 89 HE1 0.00 0.03 -0.03 -0.04 7.75 7.72 2gknA1 HIS 90 H -0.11 0.01 -0.29 -0.55 8.41 7.47 2gknA1 HIS 90 HA -0.13 0.11 0.34 -0.75 4.63 4.19 2gknA1 HIS 90 HB2 -0.05 0.05 0.13 -0.04 3.26 3.35 2gknA1 HIS 90 HB3 -0.22 0.09 0.03 -0.04 3.20 3.06 2gknA1 HIS 90 HD2 0.29 0.10 0.00 -0.04 6.97 7.32 2gknA1 HIS 90 HE1 0.25 0.09 0.12 -0.04 7.75 8.17 2gknA1 PHE 91 H 0.20 0.42 -0.11 -0.55 8.34 8.30 2gknA1 PHE 91 HA -0.01 0.07 0.40 -0.75 4.62 4.32 2gknA1 PHE 91 HB2 -0.02 0.04 0.03 -0.04 3.15 3.16 2gknA1 PHE 91 HB3 -0.01 0.02 0.13 -0.04 3.06 3.15 2gknA1 PHE 91 HD2 -0.04 0.03 -0.18 -0.04 7.28 7.04 2gknA1 PHE 91 HE2 -0.02 0.02 -0.13 -0.04 7.38 7.21 2gknA1 PHE 91 HZ 0.01 0.23 -0.19 -0.04 7.32 7.34 2gknA1 SER 92 H 0.14 0.68 -0.11 -0.55 8.46 8.64 2gknA1 SER 92 HA 0.07 0.01 0.43 -0.75 4.49 4.24 2gknA1 SER 92 HB2 -0.01 0.08 0.13 -0.04 3.95 4.11 2gknA1 SER 92 HB3 0.01 -0.03 0.03 -0.04 3.93 3.90 2gknA1 LEU 93 H -0.13 0.45 -0.28 -0.55 8.37 7.86 2gknA1 LEU 93 HA -0.18 0.04 0.50 -0.75 4.35 3.96 2gknA1 LEU 93 HB2 -0.11 0.12 0.12 -0.04 1.64 1.74 2gknA1 LEU 93 HB3 -0.05 -0.03 -0.02 -0.04 1.64 1.49 2gknA1 LEU 93 HG -0.55 0.18 0.03 -0.04 1.64 1.26 2gknA1 LEU 93 HD13 -0.09 -0.02 -0.06 -0.04 0.93 0.72 2gknA1 LEU 93 HD23 -0.10 -0.01 -0.02 -0.04 0.89 0.72 2gknA1 VAL 94 H -0.07 0.51 -0.14 -0.55 8.24 7.99 2gknA1 VAL 94 HA 0.16 0.03 0.49 -0.75 4.13 4.06 2gknA1 VAL 94 HB -0.16 0.10 0.20 -0.04 2.12 2.22 2gknA1 VAL 94 HG13 0.13 -0.01 -0.15 -0.04 0.97 0.89 2gknA1 VAL 94 HG23 0.06 0.02 0.00 -0.04 0.95 0.98 2gknA1 ALA 95 H -0.28 0.77 0.02 -0.55 8.40 8.36 2gknA1 ALA 95 HA -0.20 -0.01 0.39 -0.75 4.34 3.77 2gknA1 ALA 95 HB3 -0.22 0.02 0.08 -0.04 1.41 1.24 2gknA1 GLY 96 H -0.12 0.58 -0.30 -0.55 8.43 8.04 2gknA1 GLY 96 HA2 -0.09 -0.03 0.43 -0.51 4.01 3.81 2gknA1 GLY 96 HA3 -0.17 0.10 0.30 -0.51 4.01 3.73 2gknA1 HIS 97 H -0.07 0.49 -0.20 -0.55 8.41 8.08 2gknA1 HIS 97 HA 0.03 0.03 0.55 -0.75 4.63 4.49 2gknA1 HIS 97 HB2 0.15 0.12 0.14 -0.04 3.26 3.63 2gknA1 HIS 97 HB3 0.10 -0.02 0.05 -0.04 3.20 3.29 2gknA1 HIS 97 HD2 -0.00 -0.04 -0.11 -0.04 6.97 6.77 2gknA1 HIS 97 HE1 0.01 -0.02 -0.06 -0.04 7.75 7.64 2gknA1 LEU 98 H 0.04 0.49 -0.18 -0.55 8.37 8.18 2gknA1 LEU 98 HA -0.36 0.03 0.55 -0.75 4.35 3.81 2gknA1 LEU 98 HB2 -0.59 0.03 0.07 -0.04 1.64 1.11 2gknA1 LEU 98 HB3 -0.27 0.18 0.16 -0.04 1.64 1.67 2gknA1 LEU 98 HG -0.42 -0.03 -0.20 -0.04 1.64 0.96 2gknA1 LEU 98 HD13 -0.95 -0.01 -0.02 -0.04 0.93 -0.09 2gknA1 LEU 98 HD23 -0.52 -0.00 -0.08 -0.04 0.89 0.25 2gknA1 ALA 99 H -0.10 0.54 -0.07 -0.55 8.40 8.23 2gknA1 ALA 99 HA -0.10 -0.01 0.42 -0.75 4.34 3.90 2gknA1 ALA 99 HB3 -0.07 0.04 0.08 -0.04 1.41 1.42 2gknA1 ASP 100 H -0.01 0.44 -0.25 -0.55 8.40 8.02 2gknA1 ASP 100 HA -0.01 0.01 0.43 -0.75 4.63 4.31 2gknA1 ASP 100 HB2 0.09 0.08 0.17 -0.04 2.71 3.01 2gknA1 ASP 100 HB3 0.05 -0.02 -0.02 -0.04 2.70 2.67 2gknA1 ALA 101 H 0.02 0.53 -0.22 -0.55 8.40 8.18 2gknA1 ALA 101 HA 0.02 0.02 0.45 -0.75 4.34 4.07 2gknA1 ALA 101 HB3 0.02 0.04 0.10 -0.04 1.41 1.53 2gknA1 LEU 102 H -0.08 0.54 -0.18 -0.55 8.37 8.10 2gknA1 LEU 102 HA -0.07 0.03 0.38 -0.75 4.35 3.94 2gknA1 LEU 102 HB2 -0.10 0.06 0.16 -0.04 1.64 1.72 2gknA1 LEU 102 HB3 -0.09 -0.05 -0.04 -0.04 1.64 1.42 2gknA1 LEU 102 HG -0.18 0.06 0.00 -0.04 1.64 1.48 2gknA1 LEU 102 HD13 -0.21 -0.03 -0.13 -0.04 0.93 0.53 2gknA1 LEU 102 HD23 -0.14 -0.01 -0.06 -0.04 0.89 0.64 2gknA1 THR 103 H -0.04 0.66 -0.03 -0.55 8.28 8.32 2gknA1 THR 103 HA -0.03 0.08 0.45 -0.75 4.39 4.14 2gknA1 THR 103 HB -0.02 0.11 0.15 -0.04 4.32 4.52 2gknA1 THR 103 HG23 -0.01 -0.02 -0.08 -0.04 1.22 1.06 2gknA1 ALA 104 H -0.01 0.49 -0.28 -0.55 8.40 8.05 2gknA1 ALA 104 HA -0.01 0.01 0.43 -0.75 4.34 4.02 2gknA1 ALA 104 HB3 0.00 0.02 0.11 -0.04 1.41 1.50 2gknA1 ALA 105 H -0.02 0.37 -0.27 -0.55 8.40 7.94 2gknA1 ALA 105 HA -0.01 0.06 0.63 -0.75 4.34 4.26 2gknA1 ALA 105 HB3 -0.03 -0.00 0.11 -0.04 1.41 1.45 2gknA1 GLY 106 H -0.02 0.35 -0.59 -0.55 8.43 7.63 2gknA1 GLY 106 HA2 -0.02 0.04 0.25 -0.51 4.01 3.77 2gknA1 GLY 106 HA3 -0.02 0.02 0.38 -0.51 4.01 3.88 2gknA1 VAL 107 H -0.04 0.40 -0.13 -0.55 8.24 7.93 2gknA1 VAL 107 HA -0.04 0.14 0.56 -0.75 4.13 4.04 2gknA1 VAL 107 HB -0.05 -0.08 -0.13 -0.04 2.12 1.81 2gknA1 VAL 107 HG13 -0.05 0.02 -0.14 -0.04 0.97 0.76 2gknA1 VAL 107 HG23 -0.06 0.02 -0.04 -0.04 0.95 0.83 2gknA1 PRO 108 HA -0.02 0.08 0.53 -0.51 4.44 4.52 2gknA1 PRO 108 HB2 -0.02 -0.18 0.06 -0.04 2.28 2.10 2gknA1 PRO 108 HB3 -0.02 0.02 0.12 -0.04 2.02 2.11 2gknA1 PRO 108 HG2 -0.02 0.04 0.10 -0.04 2.03 2.11 2gknA1 PRO 108 HG3 -0.02 0.11 0.13 -0.04 2.03 2.20 2gknA1 PRO 108 HD2 -0.03 0.04 0.22 -0.04 3.68 3.87 2gknA1 PRO 108 HD3 -0.03 0.40 0.31 -0.04 3.65 4.29 2gknA1 SER 109 H -0.02 0.20 0.19 -0.55 8.46 8.28 2gknA1 SER 109 HA -0.03 0.12 0.29 -0.75 4.49 4.12 2gknA1 SER 109 HB2 -0.02 0.02 0.08 -0.04 3.95 3.98 2gknA1 SER 109 HB3 -0.02 0.10 0.14 -0.04 3.93 4.11 2gknA1 GLU 110 H -0.02 0.11 -0.16 -0.55 8.60 7.98 2gknA1 GLU 110 HA -0.02 0.10 0.51 -0.75 4.29 4.13 2gknA1 GLU 110 HB2 -0.02 0.01 0.01 -0.04 2.09 2.05 2gknA1 GLU 110 HB3 -0.02 0.06 0.00 -0.04 1.99 1.99 2gknA1 GLU 110 HG2 -0.01 0.01 0.01 -0.04 2.34 2.31 2gknA1 GLU 110 HG3 -0.01 -0.03 0.04 -0.04 2.34 2.30 2gknA1 THR 111 H -0.03 0.20 -0.30 -0.55 8.28 7.61 2gknA1 THR 111 HA -0.03 0.08 0.52 -0.75 4.39 4.20 2gknA1 THR 111 HB -0.04 0.19 0.02 -0.04 4.32 4.45 2gknA1 THR 111 HG23 -0.04 0.00 -0.07 -0.04 1.22 1.07 2gknA1 ILE 112 H -0.04 0.32 -0.24 -0.55 8.25 7.74 2gknA1 ILE 112 HA -0.08 0.06 0.46 -0.75 4.18 3.87 2gknA1 ILE 112 HB -0.05 0.08 0.11 -0.04 1.89 1.99 2gknA1 ILE 112 HG12 -0.08 -0.05 -0.09 -0.04 1.49 1.23 2gknA1 ILE 112 HG13 -0.05 0.13 -0.19 -0.04 1.21 1.06 2gknA1 ILE 112 HG23 -0.07 -0.00 -0.06 -0.04 0.93 0.75 2gknA1 ILE 112 HD13 -0.05 0.03 -0.17 -0.04 0.88 0.65 2gknA1 THR 113 H -0.04 0.57 -0.05 -0.55 8.28 8.21 2gknA1 THR 113 HA -0.03 -0.00 0.42 -0.75 4.39 4.03 2gknA1 THR 113 HB -0.02 0.13 0.13 -0.04 4.32 4.52 2gknA1 THR 113 HG23 -0.01 -0.01 -0.10 -0.04 1.22 1.06 2gknA1 GLU 114 H -0.03 0.33 -0.44 -0.55 8.60 7.91 2gknA1 GLU 114 HA -0.02 0.03 0.45 -0.75 4.29 4.00 2gknA1 GLU 114 HB2 -0.02 0.11 0.15 -0.04 2.09 2.29 2gknA1 GLU 114 HB3 -0.03 0.16 0.11 -0.04 1.99 2.19 2gknA1 GLU 114 HG2 -0.02 -0.02 -0.03 -0.04 2.34 2.23 2gknA1 GLU 114 HG3 -0.02 -0.02 0.05 -0.04 2.34 2.32 2gknA1 ILE 115 H -0.06 0.40 -0.24 -0.55 8.25 7.80 2gknA1 ILE 115 HA -0.06 0.06 0.58 -0.75 4.18 4.01 2gknA1 ILE 115 HB -0.11 0.11 0.20 -0.04 1.89 2.05 2gknA1 ILE 115 HG12 -0.11 -0.05 -0.01 -0.04 1.49 1.28 2gknA1 ILE 115 HG13 -0.07 0.04 0.01 -0.04 1.21 1.14 2gknA1 ILE 115 HG23 -0.22 -0.02 -0.17 -0.04 0.93 0.48 2gknA1 ILE 115 HD13 -0.12 -0.01 -0.10 -0.04 0.88 0.61 2gknA1 LEU 116 H -0.06 0.71 0.05 -0.55 8.37 8.51 2gknA1 LEU 116 HA -0.03 -0.03 0.50 -0.75 4.35 4.04 2gknA1 LEU 116 HB2 -0.03 0.15 0.15 -0.04 1.64 1.87 2gknA1 LEU 116 HB3 -0.00 -0.03 -0.03 -0.04 1.64 1.54 2gknA1 LEU 116 HG -0.02 -0.03 -0.01 -0.04 1.64 1.54 2gknA1 LEU 116 HD13 -0.08 -0.00 0.01 -0.04 0.93 0.81 2gknA1 LEU 116 HD23 -0.06 0.03 -0.11 -0.04 0.89 0.72 2gknA1 GLY 117 H -0.02 0.30 -0.69 -0.55 8.43 7.48 2gknA1 GLY 117 HA2 0.01 0.02 0.52 -0.51 4.01 4.05 2gknA1 GLY 117 HA3 -0.00 0.10 0.26 -0.51 4.01 3.85 2gknA1 VAL 118 H -0.01 0.31 -0.09 -0.55 8.24 7.90 2gknA1 VAL 118 HA 0.01 0.09 0.69 -0.75 4.13 4.17 2gknA1 VAL 118 HB -0.01 0.09 0.18 -0.04 2.12 2.34 2gknA1 VAL 118 HG13 0.00 0.00 -0.02 -0.04 0.97 0.92 2gknA1 VAL 118 HG23 -0.01 0.04 0.10 -0.04 0.95 1.03 2gknA1 ILE 119 H 0.03 0.26 -0.24 -0.55 8.25 7.75 2gknA1 ILE 119 HA 0.17 0.07 0.34 -0.75 4.18 4.01 2gknA1 ILE 119 HB 0.03 0.01 0.12 -0.04 1.89 2.01 2gknA1 ILE 119 HG12 -0.05 0.29 -0.03 -0.04 1.49 1.67 2gknA1 ILE 119 HG13 -0.11 -0.06 -0.08 -0.04 1.21 0.92 2gknA1 ILE 119 HG23 0.13 -0.02 -0.15 -0.04 0.93 0.84 2gknA1 ILE 119 HD13 0.23 -0.01 -0.14 -0.04 0.88 0.92 2gknA1 ALA 120 H 0.10 0.68 0.03 -0.55 8.40 8.66 2gknA1 ALA 120 HA 0.29 -0.07 0.37 -0.75 4.34 4.18 2gknA1 ALA 120 HB3 0.06 0.02 0.10 -0.04 1.41 1.55 2gknA1 PRO 121 HA -0.04 0.00 0.50 -0.51 4.44 4.39 2gknA1 PRO 121 HB2 0.02 0.10 -0.05 -0.04 2.28 2.31 2gknA1 PRO 121 HB3 -0.00 -0.03 0.08 -0.04 2.02 2.03 2gknA1 PRO 121 HG2 0.01 0.15 0.05 -0.04 2.03 2.20 2gknA1 PRO 121 HG3 0.00 -0.04 0.05 -0.04 2.03 2.00 2gknA1 PRO 121 HD2 0.05 0.17 -0.64 -0.04 3.68 3.22 2gknA1 PRO 121 HD3 0.03 0.08 0.00 -0.04 3.65 3.72 2gknA1 LEU 122 H 0.09 0.55 -0.45 -0.55 8.37 8.02 2gknA1 LEU 122 HA 0.04 -0.00 0.36 -0.75 4.35 4.00 2gknA1 LEU 122 HB2 0.27 0.23 0.11 -0.04 1.64 2.20 2gknA1 LEU 122 HB3 0.14 -0.13 0.05 -0.04 1.64 1.65 2gknA1 LEU 122 HG 0.17 0.18 0.09 -0.04 1.64 2.04 2gknA1 LEU 122 HD13 0.36 -0.02 0.00 -0.04 0.93 1.23 2gknA1 LEU 122 HD23 0.23 -0.03 0.01 -0.04 0.89 1.06 2gknA1 ALA 123 H -0.35 0.58 -0.29 -0.55 8.40 7.79 2gknA1 ALA 123 HA -0.69 -0.05 0.34 -0.75 4.34 3.19 2gknA1 ALA 123 HB3 -1.19 0.00 0.06 -0.04 1.41 0.25 2gknA1 VAL 124 H -0.15 0.43 -0.34 -0.55 8.24 7.63 2gknA1 VAL 124 HA -0.09 -0.03 0.38 -0.75 4.13 3.64 2gknA1 VAL 124 HB -0.04 0.14 0.12 -0.04 2.12 2.30 2gknA1 VAL 124 HG13 -0.02 -0.01 -0.10 -0.04 0.97 0.79 2gknA1 VAL 124 HG23 -0.06 -0.01 0.05 -0.04 0.95 0.89 2gknA1 ASP 125 H -0.04 0.30 -0.14 -0.55 8.40 7.97 2gknA1 ASP 125 HA 0.00 0.10 0.61 -0.75 4.63 4.60 2gknA1 ASP 125 HB2 0.01 0.12 0.07 -0.04 2.71 2.88 2gknA1 ASP 125 HB3 0.04 -0.11 -0.17 -0.04 2.70 2.42 2gknA1 VAL 126 H -0.08 0.28 -0.14 -0.55 8.24 7.75 2gknA1 VAL 126 HA -0.11 0.09 0.37 -0.75 4.13 3.72 2gknA1 VAL 126 HB 0.00 -0.04 0.03 -0.04 2.12 2.07 2gknA1 VAL 126 HG13 -0.05 -0.02 -0.17 -0.04 0.97 0.68 2gknA1 VAL 126 HG23 -0.38 0.01 -0.09 -0.04 0.95 0.45 2gknA1 THR 127 H -0.07 0.59 -0.06 -0.55 8.28 8.19 2gknA1 THR 127 HA 0.03 0.19 0.33 -0.75 4.39 4.18 2gknA1 THR 127 HB 0.01 -0.28 -0.01 -0.04 4.32 4.00 2gknA1 THR 127 HG23 -0.02 -0.00 -0.27 -0.04 1.22 0.88 2gknA1 SER 128 H 0.06 0.56 0.23 -0.55 8.46 8.76 2gknA1 SER 128 HA 0.03 0.27 0.72 -0.75 4.49 4.76 2gknA1 SER 128 HB2 0.04 -0.01 0.07 -0.04 3.95 4.02 2gknA1 SER 128 HB3 0.05 -0.04 0.03 -0.04 3.93 3.93