============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. TRP 15 1.040 0.740 -2.789 -3.758 -99.200 -91.000 TRP6 15 1.020 -0.414 -2.550 -1.714 -99.200 -91.000 TYR 28 0.840 -4.311 -5.106 -1.440 -99.200 -91.000 HIS 32 0.900 -5.901 -2.132 -4.970 -99.200 -91.000 TRP 35 1.040 -9.326 5.557 -3.435 -99.200 -91.000 TRP6 35 1.020 -9.281 4.523 -1.315 -99.200 -91.000 PHE 43 1.000 -11.006 8.713 5.093 -99.200 -91.000 TYR 78 0.840 -8.324 -1.383 10.202 -99.200 -91.000 TYR 85 0.840 2.544 -3.199 10.818 -99.200 -91.000 HIS 88 0.900 6.067 0.254 3.849 -99.200 -91.000 TYR 131 0.840 -16.462 22.317 10.425 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jmgA9 GLY 2 H -0.01 0.04 0.12 -0.55 8.43 8.03 2jmgA9 GLY 2 HA2 -0.01 0.01 0.12 -0.51 4.01 3.62 2jmgA9 GLY 2 HA3 -0.02 0.00 0.15 -0.51 4.01 3.63 2jmgA9 ALA 3 H -0.01 0.05 0.09 -0.55 8.40 7.98 2jmgA9 ALA 3 HA -0.01 0.21 0.79 -0.75 4.34 4.59 2jmgA9 ALA 3 HB3 -0.01 -0.00 0.06 -0.04 1.41 1.42 2jmgA9 ARG 4 H -0.01 0.07 -0.07 -0.55 8.46 7.90 2jmgA9 ARG 4 HA -0.00 0.17 0.69 -0.75 4.34 4.45 2jmgA9 ARG 4 HB2 -0.01 -0.08 -0.15 -0.04 1.90 1.62 2jmgA9 ARG 4 HB3 -0.01 0.19 0.04 -0.04 1.80 1.98 2jmgA9 ARG 4 HG2 -0.00 -0.08 0.11 -0.04 1.67 1.65 2jmgA9 ARG 4 HG3 -0.00 0.11 0.12 -0.04 1.67 1.86 2jmgA9 ARG 4 HD2 -0.01 -0.02 -0.04 -0.04 3.22 3.11 2jmgA9 ARG 4 HD3 -0.01 -0.00 0.01 -0.04 3.22 3.18 2jmgA9 ALA 5 H -0.00 0.09 0.11 -0.55 8.40 8.05 2jmgA9 ALA 5 HA -0.00 0.08 0.50 -0.75 4.34 4.17 2jmgA9 ALA 5 HB3 -0.00 0.01 0.10 -0.04 1.41 1.48 2jmgA9 SER 6 H -0.01 0.01 0.11 -0.55 8.46 8.02 2jmgA9 SER 6 HA -0.03 0.12 0.31 -0.75 4.49 4.14 2jmgA9 SER 6 HB2 -0.04 0.06 0.05 -0.04 3.95 3.98 2jmgA9 SER 6 HB3 -0.07 -0.18 0.17 -0.04 3.93 3.81 2jmgA9 ARG 7 H -0.05 0.05 0.14 -0.55 8.46 8.05 2jmgA9 ARG 7 HA -0.02 0.25 0.77 -0.75 4.34 4.59 2jmgA9 ARG 7 HB2 -0.04 -0.04 0.06 -0.04 1.90 1.84 2jmgA9 ARG 7 HB3 -0.03 0.01 -0.04 -0.04 1.80 1.69 2jmgA9 ARG 7 HG2 -0.04 0.01 0.01 -0.04 1.67 1.60 2jmgA9 ARG 7 HG3 -0.03 0.02 0.07 -0.04 1.67 1.69 2jmgA9 ARG 7 HD2 -0.03 0.02 -0.27 -0.04 3.22 2.91 2jmgA9 ARG 7 HD3 -0.03 -0.02 -0.06 -0.04 3.22 3.06 2jmgA9 LEU 8 H -0.06 -0.11 -0.01 -0.55 8.37 7.65 2jmgA9 LEU 8 HA -0.02 0.16 0.57 -0.75 4.35 4.31 2jmgA9 LEU 8 HB2 -0.11 -0.04 -0.02 -0.04 1.64 1.43 2jmgA9 LEU 8 HB3 -0.06 -0.04 0.05 -0.04 1.64 1.55 2jmgA9 LEU 8 HG -0.13 -0.07 0.01 -0.04 1.64 1.40 2jmgA9 LEU 8 HD13 -0.38 0.01 -0.06 -0.04 0.93 0.46 2jmgA9 LEU 8 HD23 0.03 0.02 -0.06 -0.04 0.89 0.84 2jmgA9 SER 9 H 0.00 0.07 0.16 -0.55 8.46 8.14 2jmgA9 SER 9 HA 0.01 0.25 0.64 -0.75 4.49 4.64 2jmgA9 SER 9 HB2 0.01 -0.14 0.05 -0.04 3.95 3.83 2jmgA9 SER 9 HB3 0.01 0.06 0.14 -0.04 3.93 4.10 2jmgA9 GLY 10 H 0.02 0.25 0.13 -0.55 8.43 8.29 2jmgA9 GLY 10 HA2 0.04 0.09 0.36 -0.51 4.01 3.99 2jmgA9 GLY 10 HA3 0.03 0.13 0.34 -0.51 4.01 3.99 2jmgA9 GLY 11 H 0.02 0.07 -0.24 -0.55 8.43 7.74 2jmgA9 GLY 11 HA2 0.03 0.14 0.41 -0.51 4.01 4.08 2jmgA9 GLY 11 HA3 0.02 0.08 0.30 -0.51 4.01 3.91 2jmgA9 GLU 12 H 0.03 0.04 -0.06 -0.55 8.60 8.07 2jmgA9 GLU 12 HA 0.05 0.15 0.45 -0.75 4.29 4.19 2jmgA9 GLU 12 HB2 0.02 -0.15 0.19 -0.04 2.09 2.11 2jmgA9 GLU 12 HB3 0.01 0.00 -0.01 -0.04 1.99 1.95 2jmgA9 GLU 12 HG2 0.03 0.02 0.02 -0.04 2.34 2.37 2jmgA9 GLU 12 HG3 0.04 0.08 0.10 -0.04 2.34 2.52 2jmgA9 LEU 13 H 0.07 0.45 -0.47 -0.55 8.37 7.87 2jmgA9 LEU 13 HA 0.24 -0.04 0.36 -0.75 4.35 4.15 2jmgA9 LEU 13 HB2 0.08 0.09 0.04 -0.04 1.64 1.81 2jmgA9 LEU 13 HB3 0.10 0.08 -0.06 -0.04 1.64 1.72 2jmgA9 LEU 13 HG 0.18 -0.07 -0.06 -0.04 1.64 1.66 2jmgA9 LEU 13 HD13 0.07 -0.02 -0.20 -0.04 0.93 0.74 2jmgA9 LEU 13 HD23 0.17 -0.00 -0.02 -0.04 0.89 0.99 2jmgA9 ASP 14 H 0.08 0.44 -0.33 -0.55 8.40 8.04 2jmgA9 ASP 14 HA 0.06 0.05 0.40 -0.75 4.63 4.38 2jmgA9 ASP 14 HB2 0.04 0.19 0.24 -0.04 2.71 3.15 2jmgA9 ASP 14 HB3 0.04 0.00 -0.00 -0.04 2.70 2.70 2jmgA9 LYS 15 H 0.09 0.21 -0.18 -0.55 8.42 7.99 2jmgA9 LYS 15 HA 0.04 0.14 0.58 -0.75 4.32 4.33 2jmgA9 LYS 15 HB2 0.07 0.03 0.17 -0.04 1.87 2.10 2jmgA9 LYS 15 HB3 0.06 0.02 -0.01 -0.04 1.79 1.82 2jmgA9 LYS 15 HG2 0.02 0.04 -0.01 -0.04 1.46 1.47 2jmgA9 LYS 15 HG3 0.02 0.02 -0.01 -0.04 1.46 1.45 2jmgA9 LYS 15 HD2 0.04 -0.03 0.04 -0.04 1.69 1.70 2jmgA9 LYS 15 HD3 0.03 0.01 0.00 -0.04 1.68 1.68 2jmgA9 LYS 15 HE2 0.02 0.02 -0.06 -0.04 2.99 2.93 2jmgA9 LYS 15 HE3 0.02 -0.02 -0.09 -0.04 2.99 2.86 2jmgA9 TRP 16 H 0.25 0.54 0.01 -0.55 7.97 8.22 2jmgA9 TRP 16 HA -0.05 0.06 0.39 -0.75 4.62 4.26 2jmgA9 TRP 16 HB2 -0.03 0.00 0.05 -0.04 3.23 3.21 2jmgA9 TRP 16 HB3 0.01 0.00 0.09 -0.04 3.23 3.29 2jmgA9 TRP 16 HD1 0.07 -0.01 -0.26 -0.04 7.22 6.98 2jmgA9 TRP 16 HE1 0.19 0.05 -0.39 -0.04 10.20 10.01 2jmgA9 TRP 16 HE3 -0.18 0.07 -0.01 -0.04 7.59 7.44 2jmgA9 TRP 16 HZ2 0.14 -0.09 -0.03 -0.04 7.44 7.42 2jmgA9 TRP 16 HZ3 -0.37 0.04 -0.28 -0.04 7.13 6.48 2jmgA9 TRP 16 HH2 -0.45 0.00 -0.06 -0.04 7.19 6.64 2jmgA9 GLU 17 H 0.12 0.48 -0.35 -0.55 8.60 8.31 2jmgA9 GLU 17 HA -0.19 0.15 0.65 -0.75 4.29 4.15 2jmgA9 GLU 17 HB2 0.05 0.15 0.09 -0.04 2.09 2.34 2jmgA9 GLU 17 HB3 -0.00 -0.05 0.13 -0.04 1.99 2.03 2jmgA9 GLU 17 HG2 0.07 0.18 0.07 -0.04 2.34 2.62 2jmgA9 GLU 17 HG3 0.18 0.02 0.06 -0.04 2.34 2.55 2jmgA9 LYS 18 H -0.02 0.20 -0.75 -0.55 8.42 7.30 2jmgA9 LYS 18 HA -0.03 0.06 0.54 -0.75 4.32 4.15 2jmgA9 LYS 18 HB2 0.01 0.12 0.29 -0.04 1.87 2.25 2jmgA9 LYS 18 HB3 -0.01 0.01 0.05 -0.04 1.79 1.80 2jmgA9 LYS 18 HG2 -0.01 -0.02 0.07 -0.04 1.46 1.46 2jmgA9 LYS 18 HG3 -0.01 -0.01 0.08 -0.04 1.46 1.48 2jmgA9 LYS 18 HD2 0.01 -0.00 -0.02 -0.04 1.69 1.64 2jmgA9 LYS 18 HD3 0.01 -0.04 0.00 -0.04 1.68 1.61 2jmgA9 LYS 18 HE2 0.00 -0.04 -0.02 -0.04 2.99 2.89 2jmgA9 LYS 18 HE3 -0.00 0.01 -0.01 -0.04 2.99 2.95 2jmgA9 ILE 19 H -0.12 0.19 -0.31 -0.55 8.25 7.47 2jmgA9 ILE 19 HA -0.04 0.17 0.54 -0.75 4.18 4.10 2jmgA9 ILE 19 HB -0.16 -0.00 0.06 -0.04 1.89 1.75 2jmgA9 ILE 19 HG12 -0.05 -0.07 -0.01 -0.04 1.49 1.32 2jmgA9 ILE 19 HG13 -0.05 0.03 -0.07 -0.04 1.21 1.08 2jmgA9 ILE 19 HG23 0.04 -0.04 -0.26 -0.04 0.93 0.63 2jmgA9 ILE 19 HD13 -0.10 0.08 0.04 -0.04 0.88 0.85 2jmgA9 ARG 20 H -0.04 0.25 0.03 -0.55 8.46 8.15 2jmgA9 ARG 20 HA -0.13 0.11 0.81 -0.75 4.34 4.38 2jmgA9 ARG 20 HB2 -0.06 0.10 0.21 -0.04 1.90 2.11 2jmgA9 ARG 20 HB3 -0.08 0.02 0.04 -0.04 1.80 1.75 2jmgA9 ARG 20 HG2 -0.06 -0.02 -0.13 -0.04 1.67 1.42 2jmgA9 ARG 20 HG3 -0.04 0.08 0.10 -0.04 1.67 1.76 2jmgA9 ARG 20 HD2 -0.04 0.12 0.00 -0.04 3.22 3.25 2jmgA9 ARG 20 HD3 -0.04 -0.08 -0.03 -0.04 3.22 3.03 2jmgA9 LEU 21 H -0.26 0.40 -0.14 -0.55 8.37 7.82 2jmgA9 LEU 21 HA -0.38 0.02 0.29 -0.75 4.35 3.53 2jmgA9 LEU 21 HB2 -0.22 -0.10 -0.03 -0.04 1.64 1.25 2jmgA9 LEU 21 HB3 -0.32 -0.02 -0.03 -0.04 1.64 1.23 2jmgA9 LEU 21 HG -0.41 -0.02 -0.40 -0.04 1.64 0.77 2jmgA9 LEU 21 HD13 -0.23 -0.01 0.01 -0.04 0.93 0.66 2jmgA9 LEU 21 HD23 -1.53 0.01 -0.30 -0.04 0.89 -0.98 2jmgA9 ARG 22 H -0.12 0.15 -0.13 -0.55 8.46 7.82 2jmgA9 ARG 22 HA -0.06 0.20 0.84 -0.75 4.34 4.57 2jmgA9 ARG 22 HB2 -0.07 -0.07 0.07 -0.04 1.90 1.78 2jmgA9 ARG 22 HB3 -0.05 -0.23 0.05 -0.04 1.80 1.53 2jmgA9 ARG 22 HG2 -0.04 0.07 0.08 -0.04 1.67 1.74 2jmgA9 ARG 22 HG3 -0.06 0.01 -0.08 -0.04 1.67 1.50 2jmgA9 ARG 22 HD2 -0.05 -0.03 0.04 -0.04 3.22 3.14 2jmgA9 ARG 22 HD3 -0.03 -0.05 0.06 -0.04 3.22 3.15 2jmgA9 PRO 23 HA -0.02 0.11 0.41 -0.51 4.44 4.43 2jmgA9 PRO 23 HB2 -0.01 0.11 0.00 -0.04 2.28 2.34 2jmgA9 PRO 23 HB3 -0.01 -0.04 0.10 -0.04 2.02 2.02 2jmgA9 PRO 23 HG2 -0.02 -0.06 0.17 -0.04 2.03 2.08 2jmgA9 PRO 23 HG3 -0.01 0.09 0.11 -0.04 2.03 2.17 2jmgA9 PRO 23 HD2 -0.03 0.06 0.25 -0.04 3.68 3.92 2jmgA9 PRO 23 HD3 -0.02 0.16 0.22 -0.04 3.65 3.96 2jmgA9 GLY 24 H -0.02 -0.02 0.07 -0.55 8.43 7.90 2jmgA9 GLY 24 HA2 -0.02 0.27 0.85 -0.51 4.01 4.60 2jmgA9 GLY 24 HA3 -0.02 -0.03 0.30 -0.51 4.01 3.74 2jmgA9 GLY 25 H -0.03 -0.17 -0.06 -0.55 8.43 7.62 2jmgA9 GLY 25 HA2 -0.03 0.09 0.33 -0.51 4.01 3.89 2jmgA9 GLY 25 HA3 -0.04 -0.09 0.33 -0.51 4.01 3.70 2jmgA9 LYS 26 H -0.04 0.06 0.15 -0.55 8.42 8.04 2jmgA9 LYS 26 HA -0.04 0.35 0.85 -0.75 4.32 4.73 2jmgA9 LYS 26 HB2 -0.03 -0.06 0.07 -0.04 1.87 1.80 2jmgA9 LYS 26 HB3 -0.03 0.04 0.17 -0.04 1.79 1.92 2jmgA9 LYS 26 HG2 -0.03 -0.08 -0.14 -0.04 1.46 1.18 2jmgA9 LYS 26 HG3 -0.02 -0.02 0.00 -0.04 1.46 1.38 2jmgA9 LYS 26 HD2 -0.02 -0.04 0.00 -0.04 1.69 1.59 2jmgA9 LYS 26 HD3 -0.03 0.05 0.04 -0.04 1.68 1.70 2jmgA9 LYS 26 HE2 -0.02 0.03 -0.01 -0.04 2.99 2.95 2jmgA9 LYS 26 HE3 -0.02 0.17 -0.19 -0.04 2.99 2.90 2jmgA9 LYS 27 H -0.07 -0.09 -0.07 -0.55 8.42 7.64 2jmgA9 LYS 27 HA -0.08 0.13 0.57 -0.75 4.32 4.19 2jmgA9 LYS 27 HB2 -0.13 -0.15 0.08 -0.04 1.87 1.63 2jmgA9 LYS 27 HB3 -0.12 0.10 0.12 -0.04 1.79 1.85 2jmgA9 LYS 27 HG2 -0.06 -0.03 0.03 -0.04 1.46 1.36 2jmgA9 LYS 27 HG3 -0.07 -0.05 0.07 -0.04 1.46 1.37 2jmgA9 LYS 27 HD2 -0.05 0.01 0.02 -0.04 1.69 1.63 2jmgA9 LYS 27 HD3 -0.08 0.02 0.03 -0.04 1.68 1.61 2jmgA9 LYS 27 HE2 -0.06 0.03 0.05 -0.04 2.99 2.98 2jmgA9 LYS 27 HE3 -0.05 0.00 -0.00 -0.04 2.99 2.90 2jmgA9 GLN 28 H -0.12 0.15 0.23 -0.55 8.47 8.18 2jmgA9 GLN 28 HA -0.23 0.08 0.97 -0.75 4.36 4.42 2jmgA9 GLN 28 HB2 -0.09 -0.07 0.04 -0.04 2.15 2.00 2jmgA9 GLN 28 HB3 -0.13 0.15 0.14 -0.04 2.02 2.15 2jmgA9 GLN 28 HG2 -0.09 0.07 -0.27 -0.04 2.40 2.08 2jmgA9 GLN 28 HG3 -0.08 -0.06 -0.63 -0.04 2.39 1.58 2jmgA9 GLN 28 HE21 -0.04 0.01 -0.08 -0.04 6.97 6.82 2jmgA9 GLN 28 HE22 -0.03 -0.08 -0.01 -0.04 7.69 7.53 2jmgA9 TYR 29 H -0.23 0.46 0.24 -0.55 8.29 8.21 2jmgA9 TYR 29 HA -0.19 0.05 0.85 -0.75 4.56 4.52 2jmgA9 TYR 29 HB2 -1.24 0.38 0.20 -0.04 3.06 2.36 2jmgA9 TYR 29 HB3 -1.64 -0.11 0.01 -0.04 2.98 1.20 2jmgA9 TYR 29 HD2 -0.65 0.08 -0.04 -0.04 7.15 6.49 2jmgA9 TYR 29 HE2 -0.28 -0.01 -0.15 -0.04 6.85 6.37 2jmgA9 LYS 30 H 0.95 0.14 0.21 -0.55 8.42 9.16 2jmgA9 LYS 30 HA 0.30 0.27 0.70 -0.75 4.32 4.84 2jmgA9 LYS 30 HB2 0.10 0.09 -0.14 -0.04 1.87 1.88 2jmgA9 LYS 30 HB3 0.09 -0.22 0.04 -0.04 1.79 1.66 2jmgA9 LYS 30 HG2 0.08 -0.07 0.09 -0.04 1.46 1.52 2jmgA9 LYS 30 HG3 0.11 0.16 0.15 -0.04 1.46 1.85 2jmgA9 LYS 30 HD2 0.03 0.11 -0.13 -0.04 1.69 1.65 2jmgA9 LYS 30 HD3 0.02 -0.04 -0.04 -0.04 1.68 1.58 2jmgA9 LYS 30 HE2 0.04 -0.05 0.02 -0.04 2.99 2.96 2jmgA9 LYS 30 HE3 0.02 0.08 -0.00 -0.04 2.99 3.05 2jmgA9 LEU 31 H 0.23 0.27 0.14 -0.55 8.37 8.47 2jmgA9 LEU 31 HA 0.20 0.06 0.39 -0.75 4.35 4.24 2jmgA9 LEU 31 HB2 0.11 0.05 0.16 -0.04 1.64 1.93 2jmgA9 LEU 31 HB3 0.08 0.06 -0.05 -0.04 1.64 1.69 2jmgA9 LEU 31 HG 0.06 0.08 0.01 -0.04 1.64 1.75 2jmgA9 LEU 31 HD13 0.02 -0.02 0.04 -0.04 0.93 0.93 2jmgA9 LEU 31 HD23 0.10 0.01 -0.03 -0.04 0.89 0.93 2jmgA9 LYS 32 H 0.07 0.10 -0.28 -0.55 8.42 7.76 2jmgA9 LYS 32 HA 0.05 0.07 0.32 -0.75 4.32 4.00 2jmgA9 LYS 32 HB2 -0.28 -0.02 0.01 -0.04 1.87 1.54 2jmgA9 LYS 32 HB3 -0.13 0.07 -0.00 -0.04 1.79 1.69 2jmgA9 LYS 32 HG2 -0.00 -0.09 0.05 -0.04 1.46 1.38 2jmgA9 LYS 32 HG3 -0.07 0.06 0.02 -0.04 1.46 1.43 2jmgA9 LYS 32 HD2 -0.03 0.05 0.01 -0.04 1.69 1.68 2jmgA9 LYS 32 HD3 -0.02 0.01 0.03 -0.04 1.68 1.66 2jmgA9 LYS 32 HE2 0.03 -0.02 -0.01 -0.04 2.99 2.94 2jmgA9 LYS 32 HE3 0.01 -0.02 -0.00 -0.04 2.99 2.94 2jmgA9 HIS 33 H 0.10 0.29 -0.38 -0.55 8.41 7.88 2jmgA9 HIS 33 HA 0.28 0.09 0.49 -0.75 4.63 4.74 2jmgA9 HIS 33 HB2 0.78 0.08 0.15 -0.04 3.26 4.23 2jmgA9 HIS 33 HB3 0.52 0.03 0.04 -0.04 3.20 3.75 2jmgA9 HIS 33 HD2 0.02 0.04 0.00 -0.04 6.97 6.98 2jmgA9 HIS 33 HE1 -0.11 0.22 0.17 -0.04 7.75 7.99 2jmgA9 ILE 34 H 0.34 0.23 -0.00 -0.55 8.25 8.27 2jmgA9 ILE 34 HA 0.00 0.06 0.39 -0.75 4.18 3.88 2jmgA9 ILE 34 HB -0.02 0.02 0.21 -0.04 1.89 2.04 2jmgA9 ILE 34 HG12 -0.79 0.02 0.00 -0.04 1.49 0.68 2jmgA9 ILE 34 HG13 -0.53 0.00 0.03 -0.04 1.21 0.67 2jmgA9 ILE 34 HG23 -0.14 -0.01 -0.07 -0.04 0.93 0.67 2jmgA9 ILE 34 HD13 -0.41 0.01 -0.12 -0.04 0.88 0.31 2jmgA9 VAL 35 H 0.11 0.55 -0.02 -0.55 8.24 8.33 2jmgA9 VAL 35 HA 0.05 0.02 0.35 -0.75 4.13 3.79 2jmgA9 VAL 35 HB 0.13 0.05 0.09 -0.04 2.12 2.35 2jmgA9 VAL 35 HG13 0.07 0.01 -0.12 -0.04 0.97 0.89 2jmgA9 VAL 35 HG23 0.06 0.01 0.00 -0.04 0.95 0.98 2jmgA9 TRP 36 H 0.33 0.43 -0.14 -0.55 7.97 8.03 2jmgA9 TRP 36 HA 0.05 0.00 0.40 -0.75 4.62 4.32 2jmgA9 TRP 36 HB2 0.05 -0.00 0.15 -0.04 3.23 3.38 2jmgA9 TRP 36 HB3 0.10 0.13 0.19 -0.04 3.23 3.61 2jmgA9 TRP 36 HD1 0.04 0.00 0.03 -0.04 7.22 7.26 2jmgA9 TRP 36 HE1 0.05 -0.00 -0.00 -0.04 10.20 10.20 2jmgA9 TRP 36 HE3 0.16 0.14 -0.19 -0.04 7.59 7.66 2jmgA9 TRP 36 HZ2 0.12 -0.02 -0.01 -0.04 7.44 7.49 2jmgA9 TRP 36 HZ3 0.16 0.06 -0.23 -0.04 7.13 7.08 2jmgA9 TRP 36 HH2 0.18 0.03 -0.13 -0.04 7.19 7.23 2jmgA9 ALA 37 H 0.39 0.54 -0.32 -0.55 8.40 8.46 2jmgA9 ALA 37 HA -0.10 -0.01 0.45 -0.75 4.34 3.92 2jmgA9 ALA 37 HB3 0.21 0.00 0.12 -0.04 1.41 1.70 2jmgA9 SER 38 H 0.01 0.82 0.11 -0.55 8.46 8.85 2jmgA9 SER 38 HA -0.05 0.01 0.41 -0.75 4.49 4.11 2jmgA9 SER 38 HB2 -0.02 0.08 0.07 -0.04 3.95 4.03 2jmgA9 SER 38 HB3 -0.03 -0.03 0.06 -0.04 3.93 3.89 2jmgA9 ARG 39 H -0.10 0.48 -0.32 -0.55 8.46 7.97 2jmgA9 ARG 39 HA -0.08 0.07 0.52 -0.75 4.34 4.09 2jmgA9 ARG 39 HB2 -0.12 0.09 0.17 -0.04 1.90 2.01 2jmgA9 ARG 39 HB3 -0.14 -0.03 -0.03 -0.04 1.80 1.57 2jmgA9 ARG 39 HG2 -0.04 -0.01 0.02 -0.04 1.67 1.60 2jmgA9 ARG 39 HG3 -0.01 0.03 -0.02 -0.04 1.67 1.63 2jmgA9 ARG 39 HD2 0.00 -0.03 -0.04 -0.04 3.22 3.11 2jmgA9 ARG 39 HD3 -0.03 -0.00 -0.02 -0.04 3.22 3.12 2jmgA9 GLU 40 H -0.52 0.80 0.09 -0.55 8.60 8.42 2jmgA9 GLU 40 HA -0.36 -0.01 0.39 -0.75 4.29 3.55 2jmgA9 GLU 40 HB2 -1.70 0.25 0.22 -0.04 2.09 0.83 2jmgA9 GLU 40 HB3 -0.58 0.02 0.08 -0.04 1.99 1.46 2jmgA9 GLU 40 HG2 -0.43 -0.01 -0.03 -0.04 2.34 1.84 2jmgA9 GLU 40 HG3 -0.28 -0.05 0.00 -0.04 2.34 1.97 2jmgA9 LEU 41 H -0.16 0.59 -0.27 -0.55 8.37 7.98 2jmgA9 LEU 41 HA 0.09 -0.06 0.36 -0.75 4.35 3.99 2jmgA9 LEU 41 HB2 -0.05 0.11 0.06 -0.04 1.64 1.72 2jmgA9 LEU 41 HB3 -0.01 0.17 -0.10 -0.04 1.64 1.65 2jmgA9 LEU 41 HG -0.05 0.04 0.03 -0.04 1.64 1.61 2jmgA9 LEU 41 HD13 -0.02 -0.04 -0.12 -0.04 0.93 0.70 2jmgA9 LEU 41 HD23 -0.04 -0.03 -0.07 -0.04 0.89 0.70 2jmgA9 GLU 42 H -0.07 0.36 -0.49 -0.55 8.60 7.86 2jmgA9 GLU 42 HA -0.02 0.04 0.42 -0.75 4.29 3.98 2jmgA9 GLU 42 HB2 -0.04 0.06 0.21 -0.04 2.09 2.27 2jmgA9 GLU 42 HB3 -0.06 0.12 0.15 -0.04 1.99 2.16 2jmgA9 GLU 42 HG2 -0.02 -0.02 0.10 -0.04 2.34 2.35 2jmgA9 GLU 42 HG3 -0.03 -0.06 0.05 -0.04 2.34 2.26 2jmgA9 ARG 43 H -0.08 0.37 -0.18 -0.55 8.46 8.02 2jmgA9 ARG 43 HA -0.05 0.14 0.71 -0.75 4.34 4.38 2jmgA9 ARG 43 HB2 -0.16 0.05 0.13 -0.04 1.90 1.88 2jmgA9 ARG 43 HB3 -0.15 -0.04 0.01 -0.04 1.80 1.59 2jmgA9 ARG 43 HG2 -0.07 0.00 -0.09 -0.04 1.67 1.46 2jmgA9 ARG 43 HG3 -0.09 -0.05 -0.02 -0.04 1.67 1.47 2jmgA9 ARG 43 HD2 -0.06 0.05 0.06 -0.04 3.22 3.24 2jmgA9 ARG 43 HD3 -0.04 -0.02 -0.02 -0.04 3.22 3.10 2jmgA9 PHE 44 H 0.05 0.55 0.00 -0.55 8.34 8.39 2jmgA9 PHE 44 HA -0.04 0.03 0.40 -0.75 4.62 4.26 2jmgA9 PHE 44 HB2 -0.08 0.11 0.09 -0.04 3.15 3.23 2jmgA9 PHE 44 HB3 -0.03 -0.05 -0.03 -0.04 3.06 2.91 2jmgA9 PHE 44 HD2 -0.07 0.03 -0.08 -0.04 7.28 7.12 2jmgA9 PHE 44 HE2 0.03 0.00 -0.10 -0.04 7.38 7.27 2jmgA9 PHE 44 HZ 0.07 -0.19 -0.22 -0.04 7.32 6.94 2jmgA9 ALA 45 H 0.07 0.20 -0.78 -0.55 8.40 7.34 2jmgA9 ALA 45 HA 0.04 0.05 0.14 -0.75 4.34 3.81 2jmgA9 ALA 45 HB3 0.06 -0.01 -0.02 -0.04 1.41 1.40 2jmgA9 VAL 46 H 0.08 0.17 -0.25 -0.55 8.24 7.69 2jmgA9 VAL 46 HA 0.01 0.12 0.78 -0.75 4.13 4.28 2jmgA9 VAL 46 HB -0.00 -0.05 0.02 -0.04 2.12 2.05 2jmgA9 VAL 46 HG13 -0.02 -0.02 -0.18 -0.04 0.97 0.71 2jmgA9 VAL 46 HG23 -0.03 0.01 -0.17 -0.04 0.95 0.72 2jmgA9 ASN 47 H 0.00 0.16 0.07 -0.55 8.53 8.21 2jmgA9 ASN 47 HA -0.00 0.13 0.32 -0.75 4.76 4.45 2jmgA9 ASN 47 HB2 -0.00 0.06 0.12 -0.04 2.88 3.02 2jmgA9 ASN 47 HB3 -0.01 -0.18 -0.03 -0.04 2.79 2.53 2jmgA9 ASN 47 HD21 -0.01 -0.05 -0.02 -0.04 7.03 6.91 2jmgA9 ASN 47 HD22 -0.01 0.04 -0.01 -0.04 7.74 7.72 2jmgA9 PRO 48 HA -0.02 0.12 0.39 -0.51 4.44 4.42 2jmgA9 PRO 48 HB2 -0.03 -0.05 0.04 -0.04 2.28 2.21 2jmgA9 PRO 48 HB3 -0.03 0.21 0.15 -0.04 2.02 2.31 2jmgA9 PRO 48 HG2 -0.02 -0.03 0.01 -0.04 2.03 1.96 2jmgA9 PRO 48 HG3 -0.02 0.10 0.06 -0.04 2.03 2.13 2jmgA9 PRO 48 HD2 -0.01 0.04 0.18 -0.04 3.68 3.85 2jmgA9 PRO 48 HD3 -0.01 0.31 0.09 -0.04 3.65 4.00 2jmgA9 GLY 49 H -0.02 0.14 -0.49 -0.55 8.43 7.52 2jmgA9 GLY 49 HA2 -0.02 0.09 0.39 -0.51 4.01 3.96 2jmgA9 GLY 49 HA3 -0.02 0.09 0.23 -0.51 4.01 3.80 2jmgA9 LEU 50 H -0.01 0.36 -0.69 -0.55 8.37 7.47 2jmgA9 LEU 50 HA -0.01 0.08 0.36 -0.75 4.35 4.03 2jmgA9 LEU 50 HB2 -0.01 0.06 -0.12 -0.04 1.64 1.53 2jmgA9 LEU 50 HB3 -0.00 0.11 -0.09 -0.04 1.64 1.62 2jmgA9 LEU 50 HG -0.01 -0.04 -0.07 -0.04 1.64 1.48 2jmgA9 LEU 50 HD13 -0.01 -0.03 -0.06 -0.04 0.93 0.79 2jmgA9 LEU 50 HD23 -0.01 -0.01 -0.05 -0.04 0.89 0.78 2jmgA9 LEU 51 H -0.01 0.33 -0.60 -0.55 8.37 7.55 2jmgA9 LEU 51 HA 0.04 0.13 0.60 -0.75 4.35 4.37 2jmgA9 LEU 51 HB2 -0.02 0.08 0.00 -0.04 1.64 1.67 2jmgA9 LEU 51 HB3 -0.01 -0.08 0.06 -0.04 1.64 1.57 2jmgA9 LEU 51 HG -0.02 0.11 -0.02 -0.04 1.64 1.68 2jmgA9 LEU 51 HD13 -0.03 -0.02 -0.06 -0.04 0.93 0.78 2jmgA9 LEU 51 HD23 0.00 -0.00 -0.16 -0.04 0.89 0.68 2jmgA9 GLU 52 H -0.04 0.30 -0.41 -0.55 8.60 7.90 2jmgA9 GLU 52 HA -0.18 0.15 0.76 -0.75 4.29 4.27 2jmgA9 GLU 52 HB2 -0.09 0.01 0.19 -0.04 2.09 2.16 2jmgA9 GLU 52 HB3 -0.06 -0.05 0.01 -0.04 1.99 1.85 2jmgA9 GLU 52 HG2 -0.04 -0.09 0.09 -0.04 2.34 2.26 2jmgA9 GLU 52 HG3 -0.05 0.10 0.10 -0.04 2.34 2.45 2jmgA9 THR 53 H -0.18 0.27 -0.65 -0.55 8.28 7.18 2jmgA9 THR 53 HA -0.16 0.08 0.41 -0.75 4.39 3.96 2jmgA9 THR 53 HB -0.06 0.25 0.17 -0.04 4.32 4.63 2jmgA9 THR 53 HG23 -0.03 0.08 -0.28 -0.04 1.22 0.95 2jmgA9 SER 54 H -0.09 0.26 0.09 -0.55 8.46 8.17 2jmgA9 SER 54 HA 0.11 0.09 0.38 -0.75 4.49 4.32 2jmgA9 SER 54 HB2 -0.03 0.05 0.06 -0.04 3.95 3.99 2jmgA9 SER 54 HB3 0.01 0.05 -0.06 -0.04 3.93 3.88 2jmgA9 GLU 55 H 0.03 0.05 -0.34 -0.55 8.60 7.79 2jmgA9 GLU 55 HA 0.12 0.15 0.53 -0.75 4.29 4.34 2jmgA9 GLU 55 HB2 0.02 -0.02 -0.03 -0.04 2.09 2.02 2jmgA9 GLU 55 HB3 0.03 0.09 -0.02 -0.04 1.99 2.05 2jmgA9 GLU 55 HG2 0.06 0.04 -0.05 -0.04 2.34 2.35 2jmgA9 GLU 55 HG3 0.03 -0.09 -0.05 -0.04 2.34 2.20 2jmgA9 GLY 56 H 0.03 0.05 -0.37 -0.55 8.43 7.59 2jmgA9 GLY 56 HA2 0.01 0.08 0.44 -0.51 4.01 4.02 2jmgA9 GLY 56 HA3 0.01 0.06 0.29 -0.51 4.01 3.86 2jmgA9 CYS 57 H 0.10 0.45 -0.05 -0.55 8.50 8.45 2jmgA9 CYS 57 HA 0.04 0.06 0.38 -0.75 4.58 4.30 2jmgA9 CYS 57 HB2 0.25 0.07 0.15 -0.04 2.97 3.39 2jmgA9 CYS 57 HB3 0.16 0.01 0.00 -0.04 2.97 3.11 2jmgA9 ARG 58 H 0.10 0.32 -0.14 -0.55 8.46 8.19 2jmgA9 ARG 58 HA -0.27 -0.01 0.30 -0.75 4.34 3.61 2jmgA9 ARG 58 HB2 -0.25 0.11 0.13 -0.04 1.90 1.85 2jmgA9 ARG 58 HB3 -0.11 0.10 -0.06 -0.04 1.80 1.69 2jmgA9 ARG 58 HG2 -0.42 -0.05 0.04 -0.04 1.67 1.19 2jmgA9 ARG 58 HG3 -0.86 0.01 -0.00 -0.04 1.67 0.78 2jmgA9 ARG 58 HD2 -0.16 -0.02 -0.04 -0.04 3.22 2.96 2jmgA9 ARG 58 HD3 -0.10 0.04 -0.07 -0.04 3.22 3.05 2jmgA9 GLN 59 H -0.01 0.26 -0.70 -0.55 8.47 7.48 2jmgA9 GLN 59 HA -0.02 0.02 0.37 -0.75 4.36 3.98 2jmgA9 GLN 59 HB2 -0.00 0.16 0.19 -0.04 2.15 2.46 2jmgA9 GLN 59 HB3 -0.01 -0.04 -0.04 -0.04 2.02 1.89 2jmgA9 GLN 59 HG2 -0.00 -0.03 -0.01 -0.04 2.40 2.32 2jmgA9 GLN 59 HG3 -0.01 -0.04 0.04 -0.04 2.39 2.34 2jmgA9 GLN 59 HE21 0.00 -0.02 -0.04 -0.04 6.97 6.87 2jmgA9 GLN 59 HE22 0.01 -0.02 -0.03 -0.04 7.69 7.61 2jmgA9 ILE 60 H -0.02 0.54 -0.18 -0.55 8.25 8.04 2jmgA9 ILE 60 HA -0.02 0.04 0.46 -0.75 4.18 3.91 2jmgA9 ILE 60 HB -0.02 0.08 0.11 -0.04 1.89 2.02 2jmgA9 ILE 60 HG12 -0.02 -0.05 -0.03 -0.04 1.49 1.35 2jmgA9 ILE 60 HG13 -0.01 0.30 0.13 -0.04 1.21 1.59 2jmgA9 ILE 60 HG23 -0.04 -0.03 -0.11 -0.04 0.93 0.71 2jmgA9 ILE 60 HD13 -0.00 0.00 -0.18 -0.04 0.88 0.66 2jmgA9 LEU 61 H -0.04 0.45 -0.11 -0.55 8.37 8.12 2jmgA9 LEU 61 HA 0.18 -0.04 0.33 -0.75 4.35 4.07 2jmgA9 LEU 61 HB2 -0.08 0.19 0.06 -0.04 1.64 1.77 2jmgA9 LEU 61 HB3 0.02 -0.03 0.03 -0.04 1.64 1.62 2jmgA9 LEU 61 HG -0.16 0.09 -0.10 -0.04 1.64 1.42 2jmgA9 LEU 61 HD13 -0.29 -0.00 -0.09 -0.04 0.93 0.51 2jmgA9 LEU 61 HD23 -0.76 -0.04 -0.03 -0.04 0.89 0.02 2jmgA9 GLY 62 H 0.00 0.34 -0.64 -0.55 8.43 7.59 2jmgA9 GLY 62 HA2 0.03 0.01 0.42 -0.51 4.01 3.96 2jmgA9 GLY 62 HA3 0.00 0.11 0.27 -0.51 4.01 3.88 2jmgA9 GLN 63 H 0.01 0.42 -0.23 -0.55 8.47 8.13 2jmgA9 GLN 63 HA -0.01 0.09 0.53 -0.75 4.36 4.22 2jmgA9 GLN 63 HB2 -0.02 0.16 0.23 -0.04 2.15 2.49 2jmgA9 GLN 63 HB3 -0.03 -0.05 -0.03 -0.04 2.02 1.87 2jmgA9 GLN 63 HG2 -0.01 -0.03 0.04 -0.04 2.40 2.36 2jmgA9 GLN 63 HG3 -0.01 0.01 0.03 -0.04 2.39 2.38 2jmgA9 GLN 63 HE21 -0.01 0.08 0.01 -0.04 6.97 7.01 2jmgA9 GLN 63 HE22 -0.01 -0.05 -0.03 -0.04 7.69 7.56 2jmgA9 LEU 64 H 0.02 0.38 -0.02 -0.55 8.37 8.21 2jmgA9 LEU 64 HA -0.06 0.08 0.45 -0.75 4.35 4.07 2jmgA9 LEU 64 HB2 0.14 0.05 -0.01 -0.04 1.64 1.77 2jmgA9 LEU 64 HB3 -0.06 -0.07 0.02 -0.04 1.64 1.49 2jmgA9 LEU 64 HG -0.04 0.13 0.02 -0.04 1.64 1.70 2jmgA9 LEU 64 HD13 -0.02 -0.01 -0.07 -0.04 0.93 0.79 2jmgA9 LEU 64 HD23 -0.25 -0.00 -0.05 -0.04 0.89 0.55 2jmgA9 GLN 65 H 0.02 0.30 -0.51 -0.55 8.47 7.73 2jmgA9 GLN 65 HA -0.23 -0.05 0.39 -0.75 4.36 3.71 2jmgA9 GLN 65 HB2 0.03 0.13 0.24 -0.04 2.15 2.50 2jmgA9 GLN 65 HB3 -0.01 -0.03 0.02 -0.04 2.02 1.95 2jmgA9 GLN 65 HG2 0.03 -0.09 0.02 -0.04 2.40 2.32 2jmgA9 GLN 65 HG3 0.21 0.02 0.02 -0.04 2.39 2.60 2jmgA9 GLN 65 HE21 0.12 -0.04 -0.06 -0.04 6.97 6.94 2jmgA9 GLN 65 HE22 0.02 -0.02 -0.07 -0.04 7.69 7.59 2jmgA9 PRO 66 HA -0.04 0.04 0.40 -0.51 4.44 4.33 2jmgA9 PRO 66 HB2 -0.02 -0.01 0.07 -0.04 2.28 2.28 2jmgA9 PRO 66 HB3 -0.02 -0.01 0.11 -0.04 2.02 2.07 2jmgA9 PRO 66 HG2 -0.02 0.15 0.00 -0.04 2.03 2.12 2jmgA9 PRO 66 HG3 -0.01 0.02 0.11 -0.04 2.03 2.11 2jmgA9 PRO 66 HD2 -0.02 0.01 -0.54 -0.04 3.68 3.08 2jmgA9 PRO 66 HD3 -0.01 0.16 0.15 -0.04 3.65 3.90 2jmgA9 SER 67 H -0.07 0.29 -1.13 -0.55 8.46 7.00 2jmgA9 SER 67 HA -0.03 0.15 0.80 -0.75 4.49 4.66 2jmgA9 SER 67 HB2 -0.05 0.05 0.05 -0.04 3.95 3.96 2jmgA9 SER 67 HB3 -0.02 -0.08 0.02 -0.04 3.93 3.81 2jmgA9 LEU 68 H -0.13 0.50 0.00 -0.55 8.37 8.19 2jmgA9 LEU 68 HA -0.12 -0.04 0.35 -0.75 4.35 3.78 2jmgA9 LEU 68 HB2 -0.17 0.18 0.18 -0.04 1.64 1.79 2jmgA9 LEU 68 HB3 -0.16 -0.06 0.03 -0.04 1.64 1.40 2jmgA9 LEU 68 HG -0.49 0.22 0.01 -0.04 1.64 1.33 2jmgA9 LEU 68 HD13 -0.70 -0.01 0.05 -0.04 0.93 0.22 2jmgA9 LEU 68 HD23 -0.47 -0.04 -0.02 -0.04 0.89 0.32 2jmgA9 GLN 69 H -0.06 0.14 -0.56 -0.55 8.47 7.44 2jmgA9 GLN 69 HA -0.03 0.04 0.38 -0.75 4.36 3.99 2jmgA9 GLN 69 HB2 -0.03 -0.00 0.03 -0.04 2.15 2.10 2jmgA9 GLN 69 HB3 -0.02 0.05 -0.02 -0.04 2.02 1.98 2jmgA9 GLN 69 HG2 -0.01 -0.00 -0.04 -0.04 2.40 2.30 2jmgA9 GLN 69 HG3 -0.01 0.01 -0.21 -0.04 2.39 2.14 2jmgA9 GLN 69 HE21 -0.01 0.04 0.17 -0.04 6.97 7.13 2jmgA9 GLN 69 HE22 -0.01 -0.03 0.04 -0.04 7.69 7.65 2jmgA9 THR 70 H -0.02 0.27 -0.34 -0.55 8.28 7.64 2jmgA9 THR 70 HA -0.00 0.17 0.78 -0.75 4.39 4.58 2jmgA9 THR 70 HB 0.00 -0.06 0.19 -0.04 4.32 4.41 2jmgA9 THR 70 HG23 -0.00 -0.01 -0.13 -0.04 1.22 1.04 2jmgA9 GLY 71 H -0.01 0.28 -0.17 -0.55 8.43 7.99 2jmgA9 GLY 71 HA2 0.03 0.08 0.93 -0.51 4.01 4.55 2jmgA9 GLY 71 HA3 0.01 0.00 0.24 -0.51 4.01 3.75 2jmgA9 SER 72 H 0.08 0.14 0.17 -0.55 8.46 8.30 2jmgA9 SER 72 HA 0.05 0.17 0.40 -0.75 4.49 4.36 2jmgA9 SER 72 HB2 0.07 -0.04 0.18 -0.04 3.95 4.11 2jmgA9 SER 72 HB3 0.06 0.16 0.16 -0.04 3.93 4.26 2jmgA9 GLU 73 H 0.06 0.21 0.18 -0.55 8.60 8.50 2jmgA9 GLU 73 HA 0.07 0.13 0.37 -0.75 4.29 4.11 2jmgA9 GLU 73 HB2 0.05 0.01 0.17 -0.04 2.09 2.28 2jmgA9 GLU 73 HB3 0.06 0.03 -0.04 -0.04 1.99 2.00 2jmgA9 GLU 73 HG2 0.03 -0.00 0.07 -0.04 2.34 2.40 2jmgA9 GLU 73 HG3 0.03 0.05 0.08 -0.04 2.34 2.46 2jmgA9 GLU 74 H 0.14 0.02 -0.46 -0.55 8.60 7.76 2jmgA9 GLU 74 HA 0.32 0.11 0.42 -0.75 4.29 4.39 2jmgA9 GLU 74 HB2 0.14 -0.02 0.06 -0.04 2.09 2.23 2jmgA9 GLU 74 HB3 0.27 0.05 -0.03 -0.04 1.99 2.24 2jmgA9 GLU 74 HG2 -0.00 0.06 -0.05 -0.04 2.34 2.31 2jmgA9 GLU 74 HG3 0.45 -0.01 0.03 -0.04 2.34 2.77 2jmgA9 LEU 75 H 0.27 0.12 -0.16 -0.55 8.37 8.05 2jmgA9 LEU 75 HA 0.15 0.06 0.35 -0.75 4.35 4.16 2jmgA9 LEU 75 HB2 0.19 -0.01 0.10 -0.04 1.64 1.87 2jmgA9 LEU 75 HB3 0.10 0.13 0.01 -0.04 1.64 1.84 2jmgA9 LEU 75 HG -0.08 -0.07 -0.01 -0.04 1.64 1.44 2jmgA9 LEU 75 HD13 -0.03 0.02 -0.02 -0.04 0.93 0.86 2jmgA9 LEU 75 HD23 -0.03 0.02 -0.30 -0.04 0.89 0.54 2jmgA9 ARG 76 H 0.14 0.44 -0.33 -0.55 8.46 8.16 2jmgA9 ARG 76 HA 0.11 0.03 0.33 -0.75 4.34 4.06 2jmgA9 ARG 76 HB2 0.09 0.08 0.06 -0.04 1.90 2.09 2jmgA9 ARG 76 HB3 0.08 -0.03 -0.06 -0.04 1.80 1.75 2jmgA9 ARG 76 HG2 0.04 -0.03 0.02 -0.04 1.67 1.65 2jmgA9 ARG 76 HG3 0.03 0.09 -0.04 -0.04 1.67 1.71 2jmgA9 ARG 76 HD2 0.02 0.08 -0.01 -0.04 3.22 3.27 2jmgA9 ARG 76 HD3 0.04 -0.04 -0.03 -0.04 3.22 3.15 2jmgA9 SER 77 H 0.21 0.39 -0.35 -0.55 8.46 8.17 2jmgA9 SER 77 HA 0.12 -0.02 0.36 -0.75 4.49 4.20 2jmgA9 SER 77 HB2 0.49 0.23 0.16 -0.04 3.95 4.79 2jmgA9 SER 77 HB3 -0.18 -0.07 0.03 -0.04 3.93 3.66 2jmgA9 LEU 78 H 0.35 0.37 -0.39 -0.55 8.37 8.16 2jmgA9 LEU 78 HA 0.38 0.02 0.49 -0.75 4.35 4.48 2jmgA9 LEU 78 HB2 0.10 0.13 0.17 -0.04 1.64 2.00 2jmgA9 LEU 78 HB3 0.00 -0.00 -0.04 -0.04 1.64 1.55 2jmgA9 LEU 78 HG -0.16 0.02 -0.06 -0.04 1.64 1.40 2jmgA9 LEU 78 HD13 0.05 -0.02 0.00 -0.04 0.93 0.92 2jmgA9 LEU 78 HD23 0.16 0.02 -0.06 -0.04 0.89 0.97 2jmgA9 TYR 79 H 0.22 0.61 0.05 -0.55 8.29 8.61 2jmgA9 TYR 79 HA 0.01 -0.02 0.29 -0.75 4.56 4.09 2jmgA9 TYR 79 HB2 0.00 0.05 0.06 -0.04 3.06 3.13 2jmgA9 TYR 79 HB3 0.04 0.04 0.10 -0.04 2.98 3.11 2jmgA9 TYR 79 HD2 -0.00 -0.02 -0.07 -0.04 7.15 7.01 2jmgA9 TYR 79 HE2 -0.02 0.10 0.04 -0.04 6.85 6.93 2jmgA9 ASN 80 H 0.22 0.59 -0.21 -0.55 8.53 8.59 2jmgA9 ASN 80 HA 0.08 0.01 0.34 -0.75 4.76 4.43 2jmgA9 ASN 80 HB2 0.15 0.19 0.12 -0.04 2.88 3.30 2jmgA9 ASN 80 HB3 0.14 -0.04 -0.01 -0.04 2.79 2.85 2jmgA9 ASN 80 HD21 0.05 -0.01 -0.02 -0.04 7.03 7.01 2jmgA9 ASN 80 HD22 0.05 -0.02 -0.02 -0.04 7.74 7.70 2jmgA9 THR 81 H 0.18 0.41 -0.10 -0.55 8.28 8.22 2jmgA9 THR 81 HA 0.06 -0.03 0.36 -0.75 4.39 4.03 2jmgA9 THR 81 HB 0.25 0.08 0.16 -0.04 4.32 4.78 2jmgA9 THR 81 HG23 0.33 -0.04 -0.11 -0.04 1.22 1.36 2jmgA9 ILE 82 H 0.08 0.82 -0.06 -0.55 8.25 8.54 2jmgA9 ILE 82 HA 0.02 -0.06 0.32 -0.75 4.18 3.71 2jmgA9 ILE 82 HB -0.10 0.14 0.06 -0.04 1.89 1.96 2jmgA9 ILE 82 HG12 0.00 -0.05 -0.05 -0.04 1.49 1.36 2jmgA9 ILE 82 HG13 0.06 0.11 0.01 -0.04 1.21 1.34 2jmgA9 ILE 82 HG23 -0.06 -0.04 -0.17 -0.04 0.93 0.62 2jmgA9 ILE 82 HD13 -0.00 -0.05 -0.35 -0.04 0.88 0.43 2jmgA9 ALA 83 H -0.15 0.76 -0.24 -0.55 8.40 8.23 2jmgA9 ALA 83 HA -0.10 -0.03 0.41 -0.75 4.34 3.86 2jmgA9 ALA 83 HB3 -0.21 0.04 0.04 -0.04 1.41 1.23 2jmgA9 VAL 84 H -0.02 0.60 -0.03 -0.55 8.24 8.25 2jmgA9 VAL 84 HA -0.02 -0.03 0.40 -0.75 4.13 3.73 2jmgA9 VAL 84 HB -0.25 0.06 0.09 -0.04 2.12 1.97 2jmgA9 VAL 84 HG13 -0.42 -0.02 -0.04 -0.04 0.97 0.45 2jmgA9 VAL 84 HG23 0.02 -0.03 -0.07 -0.04 0.95 0.83 2jmgA9 LEU 85 H 0.05 0.64 -0.28 -0.55 8.37 8.23 2jmgA9 LEU 85 HA 0.02 0.03 0.53 -0.75 4.35 4.17 2jmgA9 LEU 85 HB2 -0.11 -0.04 0.01 -0.04 1.64 1.46 2jmgA9 LEU 85 HB3 -0.01 0.17 0.13 -0.04 1.64 1.90 2jmgA9 LEU 85 HG -0.08 -0.00 -0.23 -0.04 1.64 1.29 2jmgA9 LEU 85 HD13 -0.62 -0.03 0.01 -0.04 0.93 0.24 2jmgA9 LEU 85 HD23 -0.04 -0.01 0.01 -0.04 0.89 0.80 2jmgA9 TYR 86 H 0.11 0.63 -0.01 -0.55 8.29 8.47 2jmgA9 TYR 86 HA 0.04 -0.03 0.39 -0.75 4.56 4.21 2jmgA9 TYR 86 HB2 -0.02 -0.03 0.10 -0.04 3.06 3.06 2jmgA9 TYR 86 HB3 -0.04 0.21 0.17 -0.04 2.98 3.28 2jmgA9 TYR 86 HD2 0.00 0.03 0.05 -0.04 7.15 7.19 2jmgA9 TYR 86 HE2 0.00 0.04 -0.01 -0.04 6.85 6.84 2jmgA9 CYS 87 H 0.05 0.38 -0.41 -0.55 8.50 7.97 2jmgA9 CYS 87 HA -0.21 0.03 0.44 -0.75 4.58 4.09 2jmgA9 CYS 87 HB2 0.01 0.14 0.08 -0.04 2.97 3.15 2jmgA9 CYS 87 HB3 -0.02 0.15 -0.01 -0.04 2.97 3.05 2jmgA9 VAL 88 H -0.07 0.31 -0.23 -0.55 8.24 7.69 2jmgA9 VAL 88 HA -0.03 0.04 0.38 -0.75 4.13 3.76 2jmgA9 VAL 88 HB -0.30 0.14 0.18 -0.04 2.12 2.09 2jmgA9 VAL 88 HG13 -0.03 -0.04 0.00 -0.04 0.97 0.86 2jmgA9 VAL 88 HG23 0.20 -0.02 0.07 -0.04 0.95 1.16 2jmgA9 HIS 89 H -0.20 0.42 -0.38 -0.55 8.41 7.71 2jmgA9 HIS 89 HA -0.05 0.10 0.66 -0.75 4.63 4.58 2jmgA9 HIS 89 HB2 -0.11 0.13 0.09 -0.04 3.26 3.33 2jmgA9 HIS 89 HB3 -0.07 -0.12 0.02 -0.04 3.20 2.98 2jmgA9 HIS 89 HD2 -0.02 -0.02 -0.23 -0.04 6.97 6.65 2jmgA9 HIS 89 HE1 -0.08 -0.08 -0.05 -0.04 7.75 7.49 2jmgA9 GLN 90 H -0.19 0.40 -0.02 -0.55 8.47 8.11 2jmgA9 GLN 90 HA -0.10 0.06 0.53 -0.75 4.36 4.10 2jmgA9 GLN 90 HB2 -0.55 0.16 0.16 -0.04 2.15 1.88 2jmgA9 GLN 90 HB3 -0.20 -0.01 -0.01 -0.04 2.02 1.75 2jmgA9 GLN 90 HG2 -0.21 -0.06 0.01 -0.04 2.40 2.10 2jmgA9 GLN 90 HG3 -0.26 -0.02 0.00 -0.04 2.39 2.07 2jmgA9 GLN 90 HE21 -0.06 -0.01 -0.01 -0.04 6.97 6.85 2jmgA9 GLN 90 HE22 -0.03 -0.01 0.03 -0.04 7.69 7.64 2jmgA9 ARG 91 H -0.05 0.11 -0.83 -0.55 8.46 7.13 2jmgA9 ARG 91 HA -0.02 0.03 0.20 -0.75 4.34 3.80 2jmgA9 ARG 91 HB2 -0.02 -0.01 -0.35 -0.04 1.90 1.48 2jmgA9 ARG 91 HB3 -0.02 0.07 0.29 -0.04 1.80 2.10 2jmgA9 ARG 91 HG2 -0.01 -0.04 0.05 -0.04 1.67 1.64 2jmgA9 ARG 91 HG3 -0.00 -0.02 0.01 -0.04 1.67 1.62 2jmgA9 ARG 91 HD2 0.00 0.06 -0.04 -0.04 3.22 3.19 2jmgA9 ARG 91 HD3 -0.00 -0.04 -0.01 -0.04 3.22 3.13 2jmgA9 ILE 92 H -0.05 0.62 -0.02 -0.55 8.25 8.25 2jmgA9 ILE 92 HA -0.02 0.17 0.87 -0.75 4.18 4.45 2jmgA9 ILE 92 HB -0.04 -0.10 0.05 -0.04 1.89 1.75 2jmgA9 ILE 92 HG12 -0.03 0.07 -0.18 -0.04 1.49 1.32 2jmgA9 ILE 92 HG13 -0.08 0.01 -0.46 -0.04 1.21 0.63 2jmgA9 ILE 92 HG23 0.00 -0.01 -0.21 -0.04 0.93 0.67 2jmgA9 ILE 92 HD13 -0.03 -0.02 -0.09 -0.04 0.88 0.70 2jmgA9 ASP 93 H -0.01 0.20 0.04 -0.55 8.40 8.08 2jmgA9 ASP 93 HA -0.01 0.12 0.58 -0.75 4.63 4.58 2jmgA9 ASP 93 HB2 -0.00 0.01 0.04 -0.04 2.71 2.72 2jmgA9 ASP 93 HB3 -0.00 -0.03 0.16 -0.04 2.70 2.78 2jmgA9 VAL 94 H -0.01 0.27 0.12 -0.55 8.24 8.07 2jmgA9 VAL 94 HA 0.00 0.09 0.64 -0.75 4.13 4.11 2jmgA9 VAL 94 HB 0.00 -0.11 -0.01 -0.04 2.12 1.96 2jmgA9 VAL 94 HG13 0.01 0.00 -0.19 -0.04 0.97 0.75 2jmgA9 VAL 94 HG23 -0.01 0.02 -0.11 -0.04 0.95 0.81 2jmgA9 LYS 95 H -0.00 0.07 0.17 -0.55 8.42 8.10 2jmgA9 LYS 95 HA -0.01 0.22 0.58 -0.75 4.32 4.35 2jmgA9 LYS 95 HB2 -0.00 -0.13 0.17 -0.04 1.87 1.86 2jmgA9 LYS 95 HB3 -0.01 0.07 0.08 -0.04 1.79 1.89 2jmgA9 LYS 95 HG2 -0.01 0.08 0.04 -0.04 1.46 1.53 2jmgA9 LYS 95 HG3 -0.00 -0.00 0.04 -0.04 1.46 1.46 2jmgA9 LYS 95 HD2 -0.01 -0.01 0.05 -0.04 1.69 1.68 2jmgA9 LYS 95 HD3 -0.01 0.03 0.04 -0.04 1.68 1.70 2jmgA9 LYS 95 HE2 -0.00 0.01 0.02 -0.04 2.99 2.98 2jmgA9 LYS 95 HE3 -0.00 0.02 0.03 -0.04 2.99 3.00 2jmgA9 ASP 96 H -0.00 0.01 -0.01 -0.55 8.40 7.85 2jmgA9 ASP 96 HA -0.02 0.35 0.38 -0.75 4.63 4.59 2jmgA9 ASP 96 HB2 -0.02 -0.17 -0.21 -0.04 2.71 2.26 2jmgA9 ASP 96 HB3 -0.03 0.51 -0.02 -0.04 2.70 3.12 2jmgA9 THR 97 H -0.00 0.58 0.06 -0.55 8.28 8.36 2jmgA9 THR 97 HA 0.06 0.06 0.36 -0.75 4.39 4.12 2jmgA9 THR 97 HB 0.01 0.13 0.14 -0.04 4.32 4.56 2jmgA9 THR 97 HG23 0.07 -0.01 -0.01 -0.04 1.22 1.23 2jmgA9 LYS 98 H 0.01 0.10 -0.42 -0.55 8.42 7.55 2jmgA9 LYS 98 HA 0.03 0.17 0.52 -0.75 4.32 4.28 2jmgA9 LYS 98 HB2 0.00 0.04 0.06 -0.04 1.87 1.93 2jmgA9 LYS 98 HB3 0.01 -0.04 0.04 -0.04 1.79 1.75 2jmgA9 LYS 98 HG2 0.01 0.02 -0.11 -0.04 1.46 1.33 2jmgA9 LYS 98 HG3 0.02 0.02 0.01 -0.04 1.46 1.47 2jmgA9 LYS 98 HD2 0.01 0.02 -0.00 -0.04 1.69 1.67 2jmgA9 LYS 98 HD3 0.00 -0.02 0.00 -0.04 1.68 1.63 2jmgA9 LYS 98 HE2 0.00 0.01 -0.02 -0.04 2.99 2.94 2jmgA9 LYS 98 HE3 0.01 0.01 -0.03 -0.04 2.99 2.94 2jmgA9 GLU 99 H 0.01 0.11 -0.09 -0.55 8.60 8.08 2jmgA9 GLU 99 HA 0.01 0.08 0.37 -0.75 4.29 4.00 2jmgA9 GLU 99 HB2 0.00 -0.02 0.17 -0.04 2.09 2.20 2jmgA9 GLU 99 HB3 0.01 -0.01 0.04 -0.04 1.99 1.99 2jmgA9 GLU 99 HG2 0.01 0.00 0.13 -0.04 2.34 2.44 2jmgA9 GLU 99 HG3 0.00 0.06 0.08 -0.04 2.34 2.44 2jmgA9 ALA 100 H 0.02 0.29 -0.62 -0.55 8.40 7.55 2jmgA9 ALA 100 HA 0.03 0.06 0.46 -0.75 4.34 4.14 2jmgA9 ALA 100 HB3 0.02 0.08 -0.06 -0.04 1.41 1.41 2jmgA9 LEU 101 H 0.03 0.38 -0.13 -0.55 8.37 8.10 2jmgA9 LEU 101 HA 0.00 0.02 0.39 -0.75 4.35 4.01 2jmgA9 LEU 101 HB2 0.05 0.23 0.26 -0.04 1.64 2.14 2jmgA9 LEU 101 HB3 0.06 0.00 0.02 -0.04 1.64 1.68 2jmgA9 LEU 101 HG 0.15 -0.02 0.03 -0.04 1.64 1.75 2jmgA9 LEU 101 HD13 0.19 -0.01 0.06 -0.04 0.93 1.13 2jmgA9 LEU 101 HD23 0.02 -0.01 0.00 -0.04 0.89 0.86 2jmgA9 ASP 102 H 0.03 0.23 -0.70 -0.55 8.40 7.40 2jmgA9 ASP 102 HA 0.03 0.16 0.71 -0.75 4.63 4.77 2jmgA9 ASP 102 HB2 0.02 0.07 0.10 -0.04 2.71 2.85 2jmgA9 ASP 102 HB3 0.02 0.01 0.01 -0.04 2.70 2.70 2jmgA9 LYS 103 H 0.02 0.41 0.14 -0.55 8.42 8.44 2jmgA9 LYS 103 HA 0.03 0.00 0.34 -0.75 4.32 3.94 2jmgA9 LYS 103 HB2 0.03 0.10 0.18 -0.04 1.87 2.14 2jmgA9 LYS 103 HB3 0.04 -0.01 0.01 -0.04 1.79 1.78 2jmgA9 LYS 103 HG2 0.02 0.02 0.19 -0.04 1.46 1.64 2jmgA9 LYS 103 HG3 0.02 -0.02 0.04 -0.04 1.46 1.47 2jmgA9 LYS 103 HD2 0.02 0.00 0.06 -0.04 1.69 1.73 2jmgA9 LYS 103 HD3 0.02 -0.04 0.05 -0.04 1.68 1.67 2jmgA9 LYS 103 HE2 0.01 -0.01 0.02 -0.04 2.99 2.97 2jmgA9 LYS 103 HE3 0.01 0.01 0.03 -0.04 2.99 3.00 2jmgA9 ILE 104 H 0.04 0.38 -0.51 -0.55 8.25 7.62 2jmgA9 ILE 104 HA 0.11 0.02 0.45 -0.75 4.18 4.01 2jmgA9 ILE 104 HB 0.00 0.12 0.10 -0.04 1.89 2.07 2jmgA9 ILE 104 HG12 0.36 -0.07 -0.01 -0.04 1.49 1.72 2jmgA9 ILE 104 HG13 0.11 -0.03 0.08 -0.04 1.21 1.32 2jmgA9 ILE 104 HG23 -0.20 -0.02 -0.13 -0.04 0.93 0.54 2jmgA9 ILE 104 HD13 0.12 -0.09 -0.03 -0.04 0.88 0.84 2jmgA9 GLU 105 H 0.01 0.29 -0.14 -0.55 8.60 8.21 2jmgA9 GLU 105 HA -0.01 -0.01 0.38 -0.75 4.29 3.89 2jmgA9 GLU 105 HB2 0.04 0.19 0.25 -0.04 2.09 2.52 2jmgA9 GLU 105 HB3 0.03 0.02 0.14 -0.04 1.99 2.13 2jmgA9 GLU 105 HG2 0.03 -0.04 0.09 -0.04 2.34 2.38 2jmgA9 GLU 105 HG3 0.05 0.01 0.05 -0.04 2.34 2.40 2jmgA9 GLU 106 H 0.02 0.70 -0.46 -0.55 8.60 8.31 2jmgA9 GLU 106 HA 0.01 0.04 0.48 -0.75 4.29 4.07 2jmgA9 GLU 106 HB2 0.02 0.09 -0.09 -0.04 2.09 2.08 2jmgA9 GLU 106 HB3 0.02 0.01 -0.09 -0.04 1.99 1.89 2jmgA9 GLU 106 HG2 0.01 -0.02 -0.00 -0.04 2.34 2.29 2jmgA9 GLU 106 HG3 0.01 -0.00 -0.03 -0.04 2.34 2.28 2jmgA9 GLU 107 H 0.03 0.52 -0.09 -0.55 8.60 8.51 2jmgA9 GLU 107 HA 0.03 -0.01 0.45 -0.75 4.29 4.01 2jmgA9 GLU 107 HB2 0.07 0.08 0.19 -0.04 2.09 2.38 2jmgA9 GLU 107 HB3 0.08 0.14 0.22 -0.04 1.99 2.38 2jmgA9 GLU 107 HG2 0.12 -0.00 -0.01 -0.04 2.34 2.41 2jmgA9 GLU 107 HG3 0.07 -0.05 -0.16 -0.04 2.34 2.16 2jmgA9 GLN 108 H 0.00 0.50 -0.24 -0.55 8.47 8.19 2jmgA9 GLN 108 HA -0.00 0.01 0.40 -0.75 4.36 4.02 2jmgA9 GLN 108 HB2 -0.06 0.01 0.06 -0.04 2.15 2.12 2jmgA9 GLN 108 HB3 -0.02 0.18 0.09 -0.04 2.02 2.23 2jmgA9 GLN 108 HG2 -0.01 -0.07 -0.02 -0.04 2.40 2.26 2jmgA9 GLN 108 HG3 -0.04 -0.01 -0.01 -0.04 2.39 2.29 2jmgA9 GLN 108 HE21 -0.00 -0.06 -0.24 -0.04 6.97 6.63 2jmgA9 GLN 108 HE22 -0.00 0.01 -0.07 -0.04 7.69 7.58 2jmgA9 ASN 109 H 0.01 0.36 -0.32 -0.55 8.53 8.03 2jmgA9 ASN 109 HA 0.00 0.05 0.42 -0.75 4.76 4.47 2jmgA9 ASN 109 HB2 0.01 0.10 0.18 -0.04 2.88 3.13 2jmgA9 ASN 109 HB3 0.01 0.08 0.09 -0.04 2.79 2.92 2jmgA9 ASN 109 HD21 0.01 0.01 -0.01 -0.04 7.03 7.00 2jmgA9 ASN 109 HD22 0.01 -0.01 -0.01 -0.04 7.74 7.68 2jmgA9 LYS 110 H 0.01 0.42 -0.22 -0.55 8.42 8.07 2jmgA9 LYS 110 HA 0.01 0.04 0.45 -0.75 4.32 4.07 2jmgA9 LYS 110 HB2 0.02 0.18 0.19 -0.04 1.87 2.22 2jmgA9 LYS 110 HB3 0.02 -0.05 0.00 -0.04 1.79 1.71 2jmgA9 LYS 110 HG2 0.01 -0.04 0.07 -0.04 1.46 1.46 2jmgA9 LYS 110 HG3 0.01 0.03 0.04 -0.04 1.46 1.50 2jmgA9 LYS 110 HD2 0.02 0.03 0.02 -0.04 1.69 1.72 2jmgA9 LYS 110 HD3 0.01 -0.03 0.02 -0.04 1.68 1.64 2jmgA9 LYS 110 HE2 0.01 0.01 -0.01 -0.04 2.99 2.96 2jmgA9 LYS 110 HE3 0.01 -0.01 -0.00 -0.04 2.99 2.95 2jmgA9 SER 111 H 0.01 0.40 -0.37 -0.55 8.46 7.96 2jmgA9 SER 111 HA 0.01 -0.10 0.49 -0.75 4.49 4.15 2jmgA9 SER 111 HB2 0.01 0.29 0.19 -0.04 3.95 4.40 2jmgA9 SER 111 HB3 0.01 -0.06 0.04 -0.04 3.93 3.89 2jmgA9 LYS 112 H 0.01 0.37 -0.28 -0.55 8.42 7.96 2jmgA9 LYS 112 HA 0.00 0.08 0.55 -0.75 4.32 4.20 2jmgA9 LYS 112 HB2 0.00 0.00 0.08 -0.04 1.87 1.92 2jmgA9 LYS 112 HB3 0.00 0.11 0.11 -0.04 1.79 1.98 2jmgA9 LYS 112 HG2 0.00 0.00 0.08 -0.04 1.46 1.50 2jmgA9 LYS 112 HG3 0.00 -0.03 0.01 -0.04 1.46 1.40 2jmgA9 LYS 112 HD2 0.00 -0.03 -0.04 -0.04 1.69 1.58 2jmgA9 LYS 112 HD3 0.00 0.05 -0.32 -0.04 1.68 1.37 2jmgA9 LYS 112 HE2 0.00 -0.00 -0.05 -0.04 2.99 2.89 2jmgA9 LYS 112 HE3 0.00 0.00 -0.01 -0.04 2.99 2.94 2jmgA9 LYS 113 H 0.01 0.29 -0.15 -0.55 8.42 8.01 2jmgA9 LYS 113 HA 0.00 0.09 0.50 -0.75 4.32 4.16 2jmgA9 LYS 113 HB2 0.01 0.10 0.15 -0.04 1.87 2.08 2jmgA9 LYS 113 HB3 0.01 -0.01 0.04 -0.04 1.79 1.79 2jmgA9 LYS 113 HG2 0.00 -0.02 -0.01 -0.04 1.46 1.40 2jmgA9 LYS 113 HG3 0.00 0.01 0.06 -0.04 1.46 1.49 2jmgA9 LYS 113 HD2 0.00 0.01 -0.02 -0.04 1.69 1.65 2jmgA9 LYS 113 HD3 0.01 -0.03 -0.02 -0.04 1.68 1.60 2jmgA9 LYS 113 HE2 0.00 0.01 -0.00 -0.04 2.99 2.96 2jmgA9 LYS 113 HE3 0.00 -0.02 -0.01 -0.04 2.99 2.92 2jmgA9 LYS 114 H 0.01 0.47 -0.05 -0.55 8.42 8.28 2jmgA9 LYS 114 HA 0.01 0.14 0.64 -0.75 4.32 4.35 2jmgA9 LYS 114 HB2 0.01 0.08 0.22 -0.04 1.87 2.14 2jmgA9 LYS 114 HB3 0.01 -0.14 0.02 -0.04 1.79 1.64 2jmgA9 LYS 114 HG2 0.01 0.00 -0.02 -0.04 1.46 1.41 2jmgA9 LYS 114 HG3 0.01 -0.03 0.04 -0.04 1.46 1.44 2jmgA9 LYS 114 HD2 0.01 0.02 0.03 -0.04 1.69 1.71 2jmgA9 LYS 114 HD3 0.01 0.01 -0.01 -0.04 1.68 1.65 2jmgA9 LYS 114 HE2 0.01 0.00 0.00 -0.04 2.99 2.96 2jmgA9 LYS 114 HE3 0.01 -0.07 0.01 -0.04 2.99 2.90 2jmgA9 ALA 115 H 0.01 0.24 0.02 -0.55 8.40 8.13 2jmgA9 ALA 115 HA 0.01 0.05 0.39 -0.75 4.34 4.03 2jmgA9 ALA 115 HB3 0.00 0.07 -0.02 -0.04 1.41 1.43 2jmgA9 GLN 116 H 0.01 0.00 -0.18 -0.55 8.47 7.75 2jmgA9 GLN 116 HA 0.01 0.29 0.81 -0.75 4.36 4.70 2jmgA9 GLN 116 HB2 0.01 0.08 -0.05 -0.04 2.15 2.15 2jmgA9 GLN 116 HB3 0.01 -0.07 0.04 -0.04 2.02 1.96 2jmgA9 GLN 116 HG2 0.00 -0.00 0.02 -0.04 2.40 2.38 2jmgA9 GLN 116 HG3 0.00 0.07 -0.01 -0.04 2.39 2.41 2jmgA9 GLN 116 HE21 0.00 -0.02 -0.13 -0.04 6.97 6.78 2jmgA9 GLN 116 HE22 0.00 0.00 -0.07 -0.04 7.69 7.59 2jmgA9 GLN 117 H 0.01 0.10 0.10 -0.55 8.47 8.14 2jmgA9 GLN 117 HA 0.01 0.12 0.37 -0.75 4.36 4.10 2jmgA9 GLN 117 HB2 0.01 0.06 0.04 -0.04 2.15 2.23 2jmgA9 GLN 117 HB3 0.01 0.03 0.10 -0.04 2.02 2.12 2jmgA9 GLN 117 HG2 0.02 0.03 0.05 -0.04 2.40 2.45 2jmgA9 GLN 117 HG3 0.01 -0.20 0.06 -0.04 2.39 2.22 2jmgA9 GLN 117 HE21 0.03 -0.00 -0.02 -0.04 6.97 6.94 2jmgA9 GLN 117 HE22 0.04 0.02 -0.05 -0.04 7.69 7.66 2jmgA9 ALA 118 H 0.01 -0.01 -0.50 -0.55 8.40 7.36 2jmgA9 ALA 118 HA 0.01 0.21 0.36 -0.75 4.34 4.16 2jmgA9 ALA 118 HB3 0.01 0.04 -0.07 -0.04 1.41 1.35 2jmgA9 ALA 119 H 0.01 0.14 -0.40 -0.55 8.40 7.60 2jmgA9 ALA 119 HA 0.00 0.04 0.28 -0.75 4.34 3.91 2jmgA9 ALA 119 HB3 0.00 0.05 0.11 -0.04 1.41 1.53 2jmgA9 ALA 120 H 0.00 0.17 -0.66 -0.55 8.40 7.36 2jmgA9 ALA 120 HA 0.00 0.12 0.68 -0.75 4.34 4.38 2jmgA9 ALA 120 HB3 0.00 0.01 0.02 -0.04 1.41 1.39 2jmgA9 ASP 121 H 0.01 0.30 -0.21 -0.55 8.40 7.95 2jmgA9 ASP 121 HA 0.00 0.09 0.86 -0.75 4.63 4.82 2jmgA9 ASP 121 HB2 0.01 0.11 0.18 -0.04 2.71 2.97 2jmgA9 ASP 121 HB3 0.01 -0.08 0.11 -0.04 2.70 2.69 2jmgA9 THR 122 H 0.00 0.21 -0.37 -0.55 8.28 7.57 2jmgA9 THR 122 HA 0.00 0.11 0.33 -0.75 4.39 4.07 2jmgA9 THR 122 HB 0.00 0.01 -0.06 -0.04 4.32 4.23 2jmgA9 THR 122 HG23 0.00 0.02 -0.03 -0.04 1.22 1.17 2jmgA9 GLY 123 H 0.00 0.00 -0.19 -0.55 8.43 7.70 2jmgA9 GLY 123 HA2 -0.00 -0.09 0.30 -0.51 4.01 3.70 2jmgA9 GLY 123 HA3 0.00 0.15 0.36 -0.51 4.01 4.02 2jmgA9 ASN 124 H -0.00 0.09 0.04 -0.55 8.53 8.11 2jmgA9 ASN 124 HA -0.00 0.19 0.67 -0.75 4.76 4.86 2jmgA9 ASN 124 HB2 -0.00 -0.06 0.13 -0.04 2.88 2.91 2jmgA9 ASN 124 HB3 -0.00 -0.00 0.14 -0.04 2.79 2.88 2jmgA9 ASN 124 HD21 -0.00 -0.06 -0.07 -0.04 7.03 6.87 2jmgA9 ASN 124 HD22 -0.00 0.02 -0.05 -0.04 7.74 7.67 2jmgA9 ASN 125 H -0.00 0.38 0.14 -0.55 8.53 8.51 2jmgA9 ASN 125 HA -0.00 0.13 0.91 -0.75 4.76 5.04 2jmgA9 ASN 125 HB2 -0.00 0.06 -0.03 -0.04 2.88 2.86 2jmgA9 ASN 125 HB3 -0.00 0.06 -0.01 -0.04 2.79 2.79 2jmgA9 ASN 125 HD21 -0.00 0.18 -0.28 -0.04 7.03 6.89 2jmgA9 ASN 125 HD22 -0.00 -0.06 -0.23 -0.04 7.74 7.41 2jmgA9 SER 126 H -0.00 0.11 0.14 -0.55 8.46 8.16 2jmgA9 SER 126 HA -0.00 0.15 0.81 -0.75 4.49 4.70 2jmgA9 SER 126 HB2 -0.00 -0.04 0.07 -0.04 3.95 3.93 2jmgA9 SER 126 HB3 -0.00 0.08 0.01 -0.04 3.93 3.98 2jmgA9 GLN 127 H 0.00 0.08 0.14 -0.55 8.47 8.15 2jmgA9 GLN 127 HA 0.00 0.22 0.81 -0.75 4.36 4.63 2jmgA9 GLN 127 HB2 0.00 -0.02 0.16 -0.04 2.15 2.25 2jmgA9 GLN 127 HB3 0.00 0.04 0.02 -0.04 2.02 2.04 2jmgA9 GLN 127 HG2 0.00 -0.05 -0.04 -0.04 2.40 2.27 2jmgA9 GLN 127 HG3 0.00 -0.01 -0.12 -0.04 2.39 2.22 2jmgA9 GLN 127 HE21 0.00 0.02 -0.01 -0.04 6.97 6.94 2jmgA9 GLN 127 HE22 0.00 0.01 -0.01 -0.04 7.69 7.65 2jmgA9 VAL 128 H 0.00 0.25 0.17 -0.55 8.24 8.11 2jmgA9 VAL 128 HA 0.01 0.04 0.51 -0.75 4.13 3.94 2jmgA9 VAL 128 HB 0.00 0.12 -0.19 -0.04 2.12 2.01 2jmgA9 VAL 128 HG13 0.01 -0.02 -0.11 -0.04 0.97 0.82 2jmgA9 VAL 128 HG23 0.01 0.01 0.04 -0.04 0.95 0.97 2jmgA9 SER 129 H 0.01 0.15 0.17 -0.55 8.46 8.25 2jmgA9 SER 129 HA 0.02 0.18 0.95 -0.75 4.49 4.88 2jmgA9 SER 129 HB2 0.02 0.07 0.08 -0.04 3.95 4.07 2jmgA9 SER 129 HB3 0.02 -0.05 0.15 -0.04 3.93 4.01 2jmgA9 GLN 130 H 0.03 0.07 0.16 -0.55 8.47 8.18 2jmgA9 GLN 130 HA 0.04 0.12 0.35 -0.75 4.36 4.12 2jmgA9 GLN 130 HB2 0.04 0.00 0.17 -0.04 2.15 2.32 2jmgA9 GLN 130 HB3 0.06 -0.07 0.00 -0.04 2.02 1.97 2jmgA9 GLN 130 HG2 0.04 0.09 0.09 -0.04 2.40 2.59 2jmgA9 GLN 130 HG3 0.03 0.03 0.07 -0.04 2.39 2.48 2jmgA9 GLN 130 HE21 0.01 0.01 0.03 -0.04 6.97 6.98 2jmgA9 GLN 130 HE22 -0.04 0.03 0.03 -0.04 7.69 7.67 2jmgA9 ASN 131 H 0.06 0.14 0.09 -0.55 8.53 8.28 2jmgA9 ASN 131 HA 0.08 0.15 0.61 -0.75 4.76 4.84 2jmgA9 ASN 131 HB2 0.05 -0.03 0.22 -0.04 2.88 3.07 2jmgA9 ASN 131 HB3 0.04 0.14 -0.01 -0.04 2.79 2.91 2jmgA9 ASN 131 HD21 0.04 -0.04 0.08 -0.04 7.03 7.07 2jmgA9 ASN 131 HD22 0.03 0.05 -0.01 -0.04 7.74 7.77 2jmgA9 TYR 132 H 0.18 0.11 -0.04 -0.55 8.29 7.99 2jmgA9 TYR 132 HA 0.01 0.04 0.20 -0.75 4.56 4.05 2jmgA9 TYR 132 HB2 0.00 0.02 -0.48 -0.04 3.06 2.56 2jmgA9 TYR 132 HB3 -0.00 0.05 0.13 -0.04 2.98 3.13 2jmgA9 TYR 132 HD2 0.00 -0.01 -0.01 -0.04 7.15 7.09 2jmgA9 TYR 132 HE2 0.00 -0.00 -0.00 -0.04 6.85 6.81