============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. TYR 31 0.840 16.212 -36.537 19.416 -99.200 -91.000 TRP 35 1.040 12.677 -22.698 27.165 -99.200 -91.000 TRP6 35 1.020 14.475 -22.253 28.624 -99.200 -91.000 PHE 36 1.000 9.437 -29.320 30.786 -99.200 -91.000 TRP 52 1.040 15.684 -29.360 18.272 -99.200 -91.000 TRP6 52 1.020 16.896 -27.349 18.430 -99.200 -91.000 TYR 58 0.840 3.613 -29.328 20.459 -99.200 -91.000 TYR 59 0.840 3.438 -21.067 23.101 -99.200 -91.000 PHE 67 1.000 6.136 -16.430 29.876 -99.200 -91.000 TYR 79 0.840 17.131 -17.969 20.783 -99.200 -91.000 TYR 93 0.840 10.848 -19.515 34.021 -99.200 -91.000 TRP 104 1.040 7.567 -33.931 27.047 -99.200 -91.000 TRP6 104 1.020 9.263 -32.720 25.944 -99.200 -91.000 TRP 107 1.040 19.498 -36.930 27.023 -99.200 -91.000 TRP6 107 1.020 18.321 -37.321 25.014 -99.200 -91.000 TRP 108 1.040 14.927 -33.347 33.017 -99.200 -91.000 TRP6 108 1.020 13.187 -31.772 32.850 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1shmE1 VAL 2 HA -0.43 0.12 0.29 -0.75 4.13 3.36 1shmE1 VAL 2 HB -1.41 -0.04 0.00 -0.04 2.12 0.64 1shmE1 VAL 2 HG13 -0.60 0.03 -0.28 -0.04 0.97 0.08 1shmE1 VAL 2 HG23 -1.69 -0.05 -0.07 -0.04 0.95 -0.91 1shmE1 GLN 3 H -0.22 0.47 0.27 -0.55 8.47 8.44 1shmE1 GLN 3 HA -0.07 0.16 0.86 -0.75 4.36 4.57 1shmE1 GLN 3 HB2 -0.09 -0.04 0.06 -0.04 2.15 2.03 1shmE1 GLN 3 HB3 -0.06 -0.02 -0.06 -0.04 2.02 1.84 1shmE1 GLN 3 HG2 -0.03 0.04 0.10 -0.04 2.40 2.47 1shmE1 GLN 3 HG3 -0.05 0.04 -0.08 -0.04 2.39 2.26 1shmE1 GLN 3 HE21 -0.02 -0.03 -0.02 -0.04 6.97 6.85 1shmE1 GLN 3 HE22 -0.04 0.01 -0.04 -0.04 7.69 7.58 1shmE1 LEU 4 H -0.02 0.28 0.13 -0.55 8.37 8.22 1shmE1 LEU 4 HA -0.03 0.39 0.94 -0.75 4.35 4.89 1shmE1 LEU 4 HB2 0.01 -0.04 -0.06 -0.04 1.64 1.50 1shmE1 LEU 4 HB3 -0.05 -0.06 -0.10 -0.04 1.64 1.39 1shmE1 LEU 4 HG -0.04 -0.02 -0.49 -0.04 1.64 1.05 1shmE1 LEU 4 HD13 -0.03 -0.04 -0.37 -0.04 0.93 0.45 1shmE1 LEU 4 HD23 -0.05 0.06 -0.18 -0.04 0.89 0.68 1shmE1 GLN 5 H 0.00 0.58 0.25 -0.55 8.47 8.76 1shmE1 GLN 5 HA 0.04 0.03 0.97 -0.75 4.36 4.65 1shmE1 GLN 5 HB2 0.02 0.04 -0.06 -0.04 2.15 2.10 1shmE1 GLN 5 HB3 0.02 -0.00 0.10 -0.04 2.02 2.10 1shmE1 GLN 5 HG2 0.04 -0.03 -0.04 -0.04 2.40 2.32 1shmE1 GLN 5 HG3 0.06 0.20 -0.16 -0.04 2.39 2.45 1shmE1 GLN 5 HE21 0.03 -0.01 0.04 -0.04 6.97 6.99 1shmE1 GLN 5 HE22 0.03 -0.02 0.02 -0.04 7.69 7.67 1shmE1 GLU 6 H 0.09 0.06 0.24 -0.55 8.60 8.45 1shmE1 GLU 6 HA 0.21 0.41 0.94 -0.75 4.29 5.09 1shmE1 GLU 6 HB2 0.20 0.00 -0.00 -0.04 2.09 2.25 1shmE1 GLU 6 HB3 0.40 0.07 0.07 -0.04 1.99 2.49 1shmE1 GLU 6 HG2 0.29 0.07 -0.01 -0.04 2.34 2.66 1shmE1 GLU 6 HG3 0.02 0.06 -0.03 -0.04 2.34 2.34 1shmE1 SER 7 H 0.22 0.60 0.50 -0.55 8.46 9.24 1shmE1 SER 7 HA 0.09 0.06 0.46 -0.75 4.49 4.35 1shmE1 SER 7 HB2 0.06 -0.06 0.22 -0.04 3.95 4.13 1shmE1 SER 7 HB3 0.08 0.14 -0.02 -0.04 3.93 4.08 1shmE1 GLY 8 H 0.04 0.18 0.22 -0.55 8.43 8.32 1shmE1 GLY 8 HA2 0.01 0.03 0.42 -0.51 4.01 3.96 1shmE1 GLY 8 HA3 -0.00 0.27 0.83 -0.51 4.01 4.60 1shmE1 GLY 9 H 0.02 -0.06 -0.16 -0.55 8.43 7.68 1shmE1 GLY 9 HA2 -0.09 0.10 0.44 -0.51 4.01 3.95 1shmE1 GLY 9 HA3 -0.01 0.05 0.21 -0.51 4.01 3.76 1shmE1 GLY 10 H -0.02 0.39 0.38 -0.55 8.43 8.63 1shmE1 GLY 10 HA2 0.00 -0.01 0.26 -0.51 4.01 3.75 1shmE1 GLY 10 HA3 -0.01 0.15 0.69 -0.51 4.01 4.33 1shmE1 LEU 11 H -0.01 0.20 0.19 -0.55 8.37 8.21 1shmE1 LEU 11 HA 0.00 0.29 0.96 -0.75 4.35 4.85 1shmE1 LEU 11 HB2 0.01 -0.04 0.04 -0.04 1.64 1.61 1shmE1 LEU 11 HB3 0.00 -0.02 0.14 -0.04 1.64 1.72 1shmE1 LEU 11 HG 0.00 0.08 -0.06 -0.04 1.64 1.62 1shmE1 LEU 11 HD13 0.01 -0.01 -0.06 -0.04 0.93 0.83 1shmE1 LEU 11 HD23 0.00 -0.01 -0.09 -0.04 0.89 0.75 1shmE1 VAL 12 H -0.00 0.70 0.38 -0.55 8.24 8.76 1shmE1 VAL 12 HA -0.01 0.11 0.86 -0.75 4.13 4.34 1shmE1 VAL 12 HB -0.04 0.02 -0.34 -0.04 2.12 1.72 1shmE1 VAL 12 HG13 -0.03 0.01 -0.29 -0.04 0.97 0.61 1shmE1 VAL 12 HG23 -0.03 0.08 -0.04 -0.04 0.95 0.92 1shmE1 GLN 13 H -0.01 0.13 0.13 -0.55 8.47 8.17 1shmE1 GLN 13 HA 0.00 0.09 0.62 -0.75 4.36 4.32 1shmE1 GLN 13 HB2 -0.00 -0.05 0.08 -0.04 2.15 2.13 1shmE1 GLN 13 HB3 -0.00 -0.05 0.08 -0.04 2.02 2.01 1shmE1 GLN 13 HG2 0.00 0.27 -0.05 -0.04 2.40 2.58 1shmE1 GLN 13 HG3 0.00 0.17 0.04 -0.04 2.39 2.56 1shmE1 GLN 13 HE21 0.00 -0.09 0.00 -0.04 6.97 6.84 1shmE1 GLN 13 HE22 0.00 0.15 0.01 -0.04 7.69 7.81 1shmE1 ALA 14 H 0.01 0.51 0.24 -0.55 8.40 8.61 1shmE1 ALA 14 HA 0.01 0.07 0.33 -0.75 4.34 4.00 1shmE1 ALA 14 HB3 0.01 0.00 0.12 -0.04 1.41 1.50 1shmE1 GLY 15 H 0.01 0.64 0.18 -0.55 8.43 8.71 1shmE1 GLY 15 HA2 0.01 -0.02 0.38 -0.51 4.01 3.87 1shmE1 GLY 15 HA3 0.00 0.12 0.73 -0.51 4.01 4.35 1shmE1 GLY 16 H -0.00 0.45 -0.31 -0.55 8.43 8.02 1shmE1 GLY 16 HA2 -0.02 0.04 0.41 -0.51 4.01 3.94 1shmE1 GLY 16 HA3 -0.02 0.07 0.32 -0.51 4.01 3.88 1shmE1 SER 17 H -0.04 0.14 0.22 -0.55 8.46 8.24 1shmE1 SER 17 HA -0.07 0.39 0.99 -0.75 4.49 5.05 1shmE1 SER 17 HB2 -0.06 -0.08 0.01 -0.04 3.95 3.79 1shmE1 SER 17 HB3 -0.08 0.08 0.05 -0.04 3.93 3.94 1shmE1 LEU 18 H -0.18 0.51 0.36 -0.55 8.37 8.52 1shmE1 LEU 18 HA -0.11 0.13 0.55 -0.75 4.35 4.17 1shmE1 LEU 18 HB2 -0.26 -0.05 -0.03 -0.04 1.64 1.26 1shmE1 LEU 18 HB3 -0.19 0.12 -0.01 -0.04 1.64 1.52 1shmE1 LEU 18 HG -0.11 -0.01 -0.47 -0.04 1.64 1.01 1shmE1 LEU 18 HD13 -0.16 -0.01 -0.16 -0.04 0.93 0.56 1shmE1 LEU 18 HD23 -0.07 0.05 -0.06 -0.04 0.89 0.77 1shmE1 ARG 19 H -0.11 0.28 0.12 -0.55 8.46 8.21 1shmE1 ARG 19 HA -0.18 0.29 0.85 -0.75 4.34 4.55 1shmE1 ARG 19 HB2 -0.09 -0.03 -0.02 -0.04 1.90 1.72 1shmE1 ARG 19 HB3 -0.04 -0.02 0.12 -0.04 1.80 1.82 1shmE1 ARG 19 HG2 0.09 0.12 -0.28 -0.04 1.67 1.56 1shmE1 ARG 19 HG3 -0.05 -0.03 -0.17 -0.04 1.67 1.38 1shmE1 ARG 19 HD2 -0.28 -0.03 -0.13 -0.04 3.22 2.74 1shmE1 ARG 19 HD3 -0.14 -0.01 -0.08 -0.04 3.22 2.95 1shmE1 LEU 20 H -0.34 0.47 0.18 -0.55 8.37 8.14 1shmE1 LEU 20 HA -0.11 0.24 0.92 -0.75 4.35 4.65 1shmE1 LEU 20 HB2 -1.07 -0.10 0.04 -0.04 1.64 0.46 1shmE1 LEU 20 HB3 -0.51 0.02 0.05 -0.04 1.64 1.15 1shmE1 LEU 20 HG -0.64 0.05 -0.03 -0.04 1.64 0.98 1shmE1 LEU 20 HD13 -0.82 -0.01 -0.09 -0.04 0.93 -0.03 1shmE1 LEU 20 HD23 -0.26 0.00 -0.33 -0.04 0.89 0.26 1shmE1 SER 21 H 0.16 0.60 0.38 -0.55 8.46 9.06 1shmE1 SER 21 HA 0.12 0.28 0.94 -0.75 4.49 5.07 1shmE1 SER 21 HB2 0.13 -0.07 0.02 -0.04 3.95 3.98 1shmE1 SER 21 HB3 0.06 0.01 -0.09 -0.04 3.93 3.87 1shmE1 CYS 22 H 0.10 0.65 0.25 -0.55 8.50 8.94 1shmE1 CYS 22 HA 0.09 0.23 0.80 -0.75 4.58 4.94 1shmE1 CYS 22 HB2 -0.35 -0.05 -0.14 -0.04 2.97 2.39 1shmE1 CYS 22 HB3 -0.09 -0.01 0.10 -0.04 2.97 2.93 1shmE1 ALA 23 H 0.04 0.58 0.25 -0.55 8.40 8.72 1shmE1 ALA 23 HA 0.04 0.19 0.90 -0.75 4.34 4.72 1shmE1 ALA 23 HB3 0.02 -0.00 0.08 -0.04 1.41 1.47 1shmE1 ALA 24 H 0.04 0.78 0.42 -0.55 8.40 9.10 1shmE1 ALA 24 HA -0.05 0.28 1.06 -0.75 4.34 4.89 1shmE1 ALA 24 HB3 0.04 0.01 -0.07 -0.04 1.41 1.34 1shmE1 SER 25 H -0.14 0.63 0.34 -0.55 8.46 8.75 1shmE1 SER 25 HA -0.18 0.08 0.63 -0.75 4.49 4.27 1shmE1 SER 25 HB2 -0.13 -0.04 0.08 -0.04 3.95 3.82 1shmE1 SER 25 HB3 -0.10 0.05 0.07 -0.04 3.93 3.91 1shmE1 GLY 26 H -0.25 0.07 0.02 -0.55 8.43 7.73 1shmE1 GLY 26 HA2 -0.31 -0.08 0.39 -0.51 4.01 3.50 1shmE1 GLY 26 HA3 -0.39 0.21 0.59 -0.51 4.01 3.90 1shmE1 ALA 27 H -0.52 0.10 0.12 -0.55 8.40 7.56 1shmE1 ALA 27 HA -1.40 -0.05 0.33 -0.75 4.34 2.47 1shmE1 ALA 27 HB3 -0.79 0.08 0.02 -0.04 1.41 0.68 1shmE1 THR 28 H -0.43 -0.04 -0.23 -0.55 8.28 7.04 1shmE1 THR 28 HA -1.58 0.27 0.72 -0.75 4.39 3.04 1shmE1 THR 28 HB -1.21 0.02 0.08 -0.04 4.32 3.16 1shmE1 THR 28 HG23 -0.60 0.08 -0.31 -0.04 1.22 0.35 1shmE1 GLY 29 H -0.05 -0.06 -0.06 -0.55 8.43 7.71 1shmE1 GLY 29 HA2 -0.05 0.13 0.39 -0.51 4.01 3.98 1shmE1 GLY 29 HA3 0.11 -0.00 0.30 -0.51 4.01 3.91 1shmE1 SER 30 H 0.05 0.15 0.14 -0.55 8.46 8.26 1shmE1 SER 30 HA 0.19 0.10 0.19 -0.75 4.49 4.22 1shmE1 SER 30 HB2 0.08 -0.02 0.08 -0.04 3.95 4.05 1shmE1 SER 30 HB3 0.07 0.08 0.12 -0.04 3.93 4.16 1shmE1 THR 31 H 0.04 0.03 -0.27 -0.55 8.28 7.53 1shmE1 THR 31 HA 0.03 0.14 0.62 -0.75 4.39 4.42 1shmE1 THR 31 HB -0.09 0.04 0.12 -0.04 4.32 4.34 1shmE1 THR 31 HG23 -0.02 -0.01 -0.02 -0.04 1.22 1.13 1shmE1 TYR 32 H 0.31 0.37 -0.35 -0.55 8.29 8.08 1shmE1 TYR 32 HA 0.19 0.16 0.76 -0.75 4.56 4.91 1shmE1 TYR 32 HB2 0.30 0.06 -0.13 -0.04 3.06 3.24 1shmE1 TYR 32 HB3 0.37 0.19 0.06 -0.04 2.98 3.56 1shmE1 TYR 32 HD2 0.18 0.02 -0.05 -0.04 7.15 7.25 1shmE1 TYR 32 HE2 0.22 -0.00 -0.02 -0.04 6.85 7.00 1shmE1 ASP 33 H 0.37 0.78 0.49 -0.55 8.40 9.49 1shmE1 ASP 33 HA 0.04 0.22 1.06 -0.75 4.63 5.19 1shmE1 ASP 33 HB2 -0.12 -0.05 -0.09 -0.04 2.71 2.41 1shmE1 ASP 33 HB3 -0.24 0.02 -0.07 -0.04 2.70 2.38 1shmE1 MET 34 H -0.09 0.66 0.37 -0.55 8.47 8.86 1shmE1 MET 34 HA 0.17 0.28 1.01 -0.75 4.52 5.23 1shmE1 MET 34 HB2 -0.34 -0.05 0.05 -0.04 2.15 1.77 1shmE1 MET 34 HB3 -0.17 0.00 -0.04 -0.04 2.03 1.79 1shmE1 MET 34 HG2 0.15 -0.02 -0.48 -0.04 2.63 2.24 1shmE1 MET 34 HG3 -0.66 -0.03 -0.16 -0.04 2.56 1.67 1shmE1 MET 34 HE3 -0.09 0.05 -0.18 -0.04 2.10 1.83 1shmE1 GLY 35 H 0.12 0.70 0.37 -0.55 8.43 9.08 1shmE1 GLY 35 HA2 0.08 0.18 1.12 -0.51 4.01 4.88 1shmE1 GLY 35 HA3 0.25 0.01 0.33 -0.51 4.01 4.09 1shmE1 TRP 36 H 0.10 0.58 0.34 -0.55 7.97 8.44 1shmE1 TRP 36 HA 0.17 0.23 0.94 -0.75 4.62 5.20 1shmE1 TRP 36 HB2 0.06 -0.07 0.10 -0.04 3.23 3.28 1shmE1 TRP 36 HB3 0.18 0.05 -0.06 -0.04 3.23 3.36 1shmE1 TRP 36 HD1 0.02 0.00 -0.25 -0.04 7.22 6.95 1shmE1 TRP 36 HE1 -0.00 -0.00 -0.55 -0.04 10.20 9.61 1shmE1 TRP 36 HE3 0.27 0.09 -0.20 -0.04 7.59 7.71 1shmE1 TRP 36 HZ2 0.01 0.00 -0.56 -0.04 7.44 6.85 1shmE1 TRP 36 HZ3 0.18 0.04 -0.35 -0.04 7.13 6.96 1shmE1 TRP 36 HH2 0.07 0.04 -0.18 -0.04 7.19 7.08 1shmE1 PHE 37 H 0.61 0.65 0.36 -0.55 8.34 9.40 1shmE1 PHE 37 HA 0.21 0.15 0.89 -0.75 4.62 5.12 1shmE1 PHE 37 HB2 0.32 -0.02 -0.05 -0.04 3.15 3.36 1shmE1 PHE 37 HB3 0.17 0.05 -0.04 -0.04 3.06 3.20 1shmE1 PHE 37 HD2 0.16 0.08 -0.38 -0.04 7.28 7.10 1shmE1 PHE 37 HE2 -0.14 0.05 -0.17 -0.04 7.38 7.08 1shmE1 PHE 37 HZ -0.47 -0.02 -0.15 -0.04 7.32 6.65 1shmE1 ARG 38 H 0.17 0.65 0.31 -0.55 8.46 9.03 1shmE1 ARG 38 HA -0.17 0.31 0.89 -0.75 4.34 4.61 1shmE1 ARG 38 HB2 -0.85 0.05 -0.10 -0.04 1.90 0.96 1shmE1 ARG 38 HB3 -0.71 -0.03 -0.29 -0.04 1.80 0.73 1shmE1 ARG 38 HG2 -0.02 -0.01 -0.11 -0.04 1.67 1.50 1shmE1 ARG 38 HG3 -0.09 -0.02 -0.20 -0.04 1.67 1.32 1shmE1 ARG 38 HD2 -0.09 0.12 -0.18 -0.04 3.22 3.03 1shmE1 ARG 38 HD3 0.08 -0.05 -0.16 -0.04 3.22 3.05 1shmE1 GLN 39 H -0.10 0.59 0.22 -0.55 8.47 8.64 1shmE1 GLN 39 HA -0.03 0.17 0.75 -0.75 4.36 4.50 1shmE1 GLN 39 HB2 -0.05 -0.08 -0.15 -0.04 2.15 1.83 1shmE1 GLN 39 HB3 -0.04 -0.04 0.06 -0.04 2.02 1.95 1shmE1 GLN 39 HG2 -0.03 0.00 -0.37 -0.04 2.40 1.96 1shmE1 GLN 39 HG3 -0.03 0.13 -0.32 -0.04 2.39 2.13 1shmE1 GLN 39 HE21 -0.08 -0.09 0.01 -0.04 6.97 6.77 1shmE1 GLN 39 HE22 -0.05 0.62 0.17 -0.04 7.69 8.39 1shmE1 ALA 40 H -0.01 0.19 0.06 -0.55 8.40 8.10 1shmE1 ALA 40 HA 0.01 0.08 0.80 -0.75 4.34 4.48 1shmE1 ALA 40 HB3 0.01 0.06 0.08 -0.04 1.41 1.53 1shmE1 PRO 41 HA -0.01 0.00 0.39 -0.51 4.44 4.32 1shmE1 PRO 41 HB2 0.01 0.03 0.08 -0.04 2.28 2.36 1shmE1 PRO 41 HB3 0.00 0.02 0.07 -0.04 2.02 2.07 1shmE1 PRO 41 HG2 0.01 0.03 0.07 -0.04 2.03 2.11 1shmE1 PRO 41 HG3 0.01 0.04 0.09 -0.04 2.03 2.12 1shmE1 PRO 41 HD2 0.02 0.13 0.16 -0.04 3.68 3.95 1shmE1 PRO 41 HD3 0.02 0.11 0.24 -0.04 3.65 3.99 1shmE1 GLY 42 H -0.01 0.13 0.19 -0.55 8.43 8.18 1shmE1 GLY 42 HA2 -0.01 -0.03 0.34 -0.51 4.01 3.80 1shmE1 GLY 42 HA3 -0.00 0.11 0.56 -0.51 4.01 4.17 1shmE1 LYS 43 H -0.01 0.49 -0.17 -0.55 8.42 8.17 1shmE1 LYS 43 HA -0.01 0.11 0.85 -0.75 4.32 4.52 1shmE1 LYS 43 HB2 -0.00 0.04 -0.00 -0.04 1.87 1.86 1shmE1 LYS 43 HB3 0.00 0.02 0.09 -0.04 1.79 1.86 1shmE1 LYS 43 HG2 0.00 -0.01 -0.06 -0.04 1.46 1.35 1shmE1 LYS 43 HG3 0.00 0.04 -0.34 -0.04 1.46 1.12 1shmE1 LYS 43 HD2 0.01 -0.00 -0.06 -0.04 1.69 1.60 1shmE1 LYS 43 HD3 0.01 0.00 -0.01 -0.04 1.68 1.64 1shmE1 LYS 43 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.93 1shmE1 LYS 43 HE3 0.01 -0.02 -0.03 -0.04 2.99 2.90 1shmE1 GLU 44 H -0.01 0.10 0.13 -0.55 8.60 8.28 1shmE1 GLU 44 HA -0.03 0.05 0.67 -0.75 4.29 4.23 1shmE1 GLU 44 HB2 0.00 -0.02 0.11 -0.04 2.09 2.15 1shmE1 GLU 44 HB3 -0.01 0.10 0.06 -0.04 1.99 2.10 1shmE1 GLU 44 HG2 -0.02 0.01 0.03 -0.04 2.34 2.31 1shmE1 GLU 44 HG3 -0.01 -0.03 0.00 -0.04 2.34 2.26 1shmE1 ARG 45 H -0.05 0.05 0.13 -0.55 8.46 8.05 1shmE1 ARG 45 HA 0.00 0.19 0.58 -0.75 4.34 4.36 1shmE1 ARG 45 HB2 -0.11 -0.00 0.04 -0.04 1.90 1.78 1shmE1 ARG 45 HB3 -0.08 -0.06 0.03 -0.04 1.80 1.65 1shmE1 ARG 45 HG2 0.10 -0.04 -0.27 -0.04 1.67 1.42 1shmE1 ARG 45 HG3 0.08 0.09 -0.17 -0.04 1.67 1.63 1shmE1 ARG 45 HD2 0.00 -0.05 -0.21 -0.04 3.22 2.92 1shmE1 ARG 45 HD3 -0.15 0.02 -0.18 -0.04 3.22 2.86 1shmE1 GLU 46 H 0.09 0.71 0.39 -0.55 8.60 9.24 1shmE1 GLU 46 HA 0.14 0.12 0.86 -0.75 4.29 4.66 1shmE1 GLU 46 HB2 0.09 0.01 0.12 -0.04 2.09 2.26 1shmE1 GLU 46 HB3 0.06 0.02 0.00 -0.04 1.99 2.04 1shmE1 GLU 46 HG2 0.04 0.14 0.13 -0.04 2.34 2.60 1shmE1 GLU 46 HG3 0.07 -0.04 -0.08 -0.04 2.34 2.25 1shmE1 SER 47 H 0.21 0.14 0.09 -0.55 8.46 8.35 1shmE1 SER 47 HA -0.04 0.09 0.67 -0.75 4.49 4.46 1shmE1 SER 47 HB2 0.12 -0.04 0.01 -0.04 3.95 4.01 1shmE1 SER 47 HB3 0.02 -0.02 -0.07 -0.04 3.93 3.82 1shmE1 VAL 48 H -0.11 0.46 0.33 -0.55 8.24 8.37 1shmE1 VAL 48 HA 0.12 0.11 0.86 -0.75 4.13 4.47 1shmE1 VAL 48 HB 0.26 0.06 -0.07 -0.04 2.12 2.33 1shmE1 VAL 48 HG13 0.40 -0.01 -0.20 -0.04 0.97 1.12 1shmE1 VAL 48 HG23 0.19 0.01 -0.31 -0.04 0.95 0.81 1shmE1 ALA 49 H 0.07 0.41 0.38 -0.55 8.40 8.71 1shmE1 ALA 49 HA -0.04 0.18 0.65 -0.75 4.34 4.37 1shmE1 ALA 49 HB3 0.06 0.02 0.03 -0.04 1.41 1.48 1shmE1 ALA 50 H -0.12 0.60 0.42 -0.55 8.40 8.76 1shmE1 ALA 50 HA 0.03 0.21 0.80 -0.75 4.34 4.63 1shmE1 ALA 50 HB3 -0.05 -0.01 -0.05 -0.04 1.41 1.26 1shmE1 ILE 51 H -0.05 0.61 0.35 -0.55 8.25 8.61 1shmE1 ILE 51 HA -0.03 0.37 0.79 -0.75 4.18 4.57 1shmE1 ILE 51 HB -0.09 -0.00 -0.33 -0.04 1.89 1.43 1shmE1 ILE 51 HG12 -0.16 0.06 -0.30 -0.04 1.49 1.05 1shmE1 ILE 51 HG13 -0.10 0.16 -0.37 -0.04 1.21 0.86 1shmE1 ILE 51 HG23 -0.29 0.00 -0.20 -0.04 0.93 0.40 1shmE1 ILE 51 HD13 -0.07 0.00 -0.24 -0.04 0.88 0.54 1shmE1 ASN 52 H -0.03 0.44 0.16 -0.55 8.53 8.55 1shmE1 ASN 52 HA -0.00 0.23 0.87 -0.75 4.76 5.10 1shmE1 ASN 52 HB2 0.06 0.06 0.09 -0.04 2.88 3.05 1shmE1 ASN 52 HB3 0.02 -0.24 0.19 -0.04 2.79 2.72 1shmE1 ASN 52 HD21 0.09 0.14 0.07 -0.04 7.03 7.29 1shmE1 ASN 52 HD22 0.07 0.04 -0.16 -0.04 7.74 7.66 1shmE1 TRP 52 H 0.22 0.65 0.23 -0.55 7.97 8.52 1shmE1 TRP 52 HA 0.05 0.03 0.30 -0.75 4.62 4.24 1shmE1 TRP 52 HB2 0.08 0.11 -0.03 -0.04 3.23 3.35 1shmE1 TRP 52 HB3 0.05 -0.00 -0.16 -0.04 3.23 3.08 1shmE1 TRP 52 HD1 0.15 0.04 -0.27 -0.04 7.22 7.10 1shmE1 TRP 52 HE1 0.02 0.13 -0.10 -0.04 10.20 10.21 1shmE1 TRP 52 HE3 0.03 -0.06 -0.10 -0.04 7.59 7.42 1shmE1 TRP 52 HZ2 -0.05 0.04 -0.17 -0.04 7.44 7.21 1shmE1 TRP 52 HZ3 0.01 -0.03 -0.25 -0.04 7.13 6.82 1shmE1 TRP 52 HH2 -0.04 -0.01 -0.61 -0.04 7.19 6.49 1shmE1 GLY 53 H 0.21 0.35 0.00 -0.55 8.43 8.45 1shmE1 GLY 53 HA2 0.14 0.05 0.42 -0.51 4.01 4.11 1shmE1 GLY 53 HA3 0.11 0.04 0.36 -0.51 4.01 4.00 1shmE1 SER 54 H 0.06 0.04 -0.05 -0.55 8.46 7.97 1shmE1 SER 54 HA 0.03 0.18 0.55 -0.75 4.49 4.49 1shmE1 SER 54 HB2 0.00 0.06 0.09 -0.04 3.95 4.06 1shmE1 SER 54 HB3 0.02 0.01 0.06 -0.04 3.93 3.98 1shmE1 ALA 55 H 0.03 0.31 -0.28 -0.55 8.40 7.92 1shmE1 ALA 55 HA -0.03 0.14 0.28 -0.75 4.34 3.97 1shmE1 ALA 55 HB3 0.01 0.05 0.18 -0.04 1.41 1.61 1shmE1 GLY 56 H -0.03 -0.10 -0.24 -0.55 8.43 7.52 1shmE1 GLY 56 HA2 -0.12 0.09 0.44 -0.51 4.01 3.91 1shmE1 GLY 56 HA3 -0.14 -0.02 0.27 -0.51 4.01 3.61 1shmE1 THR 57 H -0.24 0.12 0.25 -0.55 8.28 7.86 1shmE1 THR 57 HA -0.26 0.31 0.99 -0.75 4.39 4.69 1shmE1 THR 57 HB -0.39 -0.00 0.10 -0.04 4.32 3.98 1shmE1 THR 57 HG23 -0.04 0.06 0.02 -0.04 1.22 1.21 1shmE1 TYR 58 H -0.25 0.61 0.41 -0.55 8.29 8.51 1shmE1 TYR 58 HA -0.09 0.11 0.70 -0.75 4.56 4.53 1shmE1 TYR 58 HB2 -0.17 -0.09 0.00 -0.04 3.06 2.76 1shmE1 TYR 58 HB3 -0.10 0.05 0.03 -0.04 2.98 2.91 1shmE1 TYR 58 HD2 -0.14 0.03 -0.20 -0.04 7.15 6.80 1shmE1 TYR 58 HE2 -0.13 -0.02 -0.16 -0.04 6.85 6.50 1shmE1 TYR 59 H 0.15 0.23 0.17 -0.55 8.29 8.30 1shmE1 TYR 59 HA 0.08 0.22 0.98 -0.75 4.56 5.08 1shmE1 TYR 59 HB2 0.02 -0.06 -0.00 -0.04 3.06 2.98 1shmE1 TYR 59 HB3 0.02 0.16 0.06 -0.04 2.98 3.18 1shmE1 TYR 59 HD2 0.04 0.02 -0.05 -0.04 7.15 7.11 1shmE1 TYR 59 HE2 0.04 -0.04 -0.10 -0.04 6.85 6.71 1shmE1 ALA 60 H 0.17 0.66 0.21 -0.55 8.40 8.90 1shmE1 ALA 60 HA 0.08 0.12 0.76 -0.75 4.34 4.55 1shmE1 ALA 60 HB3 0.07 0.00 0.04 -0.04 1.41 1.48 1shmE1 SER 61 H 0.04 0.19 0.13 -0.55 8.46 8.28 1shmE1 SER 61 HA 0.01 0.08 0.35 -0.75 4.49 4.18 1shmE1 SER 61 HB2 0.02 0.02 0.14 -0.04 3.95 4.09 1shmE1 SER 61 HB3 0.01 0.02 0.07 -0.04 3.93 3.99 1shmE1 SER 62 H 0.00 0.07 -0.24 -0.55 8.46 7.74 1shmE1 SER 62 HA -0.05 0.10 0.35 -0.75 4.49 4.14 1shmE1 SER 62 HB2 -0.04 0.04 0.07 -0.04 3.95 3.98 1shmE1 SER 62 HB3 -0.01 -0.03 0.07 -0.04 3.93 3.92 1shmE1 VAL 63 H -0.08 0.30 -0.40 -0.55 8.24 7.51 1shmE1 VAL 63 HA -0.43 0.26 0.89 -0.75 4.13 4.10 1shmE1 VAL 63 HB -0.83 -0.09 0.15 -0.04 2.12 1.31 1shmE1 VAL 63 HG13 -0.47 -0.01 -0.18 -0.04 0.97 0.27 1shmE1 VAL 63 HG23 0.09 -0.01 -0.00 -0.04 0.95 0.98 1shmE1 ARG 64 H -0.10 0.33 -0.09 -0.55 8.46 8.04 1shmE1 ARG 64 HA -0.27 0.02 0.41 -0.75 4.34 3.74 1shmE1 ARG 64 HB2 -0.05 0.03 0.15 -0.04 1.90 1.98 1shmE1 ARG 64 HB3 -0.08 0.03 0.08 -0.04 1.80 1.79 1shmE1 ARG 64 HG2 -0.14 -0.00 0.00 -0.04 1.67 1.49 1shmE1 ARG 64 HG3 -0.13 -0.02 0.01 -0.04 1.67 1.49 1shmE1 ARG 64 HD2 -0.02 0.01 -0.00 -0.04 3.22 3.16 1shmE1 ARG 64 HD3 -0.03 -0.00 -0.02 -0.04 3.22 3.13 1shmE1 GLY 65 H -0.26 0.17 0.22 -0.55 8.43 8.02 1shmE1 GLY 65 HA2 -0.11 -0.01 0.35 -0.51 4.01 3.73 1shmE1 GLY 65 HA3 -0.08 0.11 0.57 -0.51 4.01 4.09 1shmE1 ARG 66 H -0.12 0.33 -0.40 -0.55 8.46 7.72 1shmE1 ARG 66 HA 0.03 0.16 0.94 -0.75 4.34 4.72 1shmE1 ARG 66 HB2 -0.16 -0.01 -0.02 -0.04 1.90 1.67 1shmE1 ARG 66 HB3 0.09 0.14 -0.00 -0.04 1.80 1.98 1shmE1 ARG 66 HG2 -0.04 -0.03 -0.17 -0.04 1.67 1.40 1shmE1 ARG 66 HG3 -0.10 0.05 -0.36 -0.04 1.67 1.21 1shmE1 ARG 66 HD2 -0.08 -0.05 -0.05 -0.04 3.22 2.99 1shmE1 ARG 66 HD3 -0.21 0.04 -0.02 -0.04 3.22 2.98 1shmE1 PHE 67 H 0.02 0.44 0.27 -0.55 8.34 8.51 1shmE1 PHE 67 HA -0.03 0.33 1.13 -0.75 4.62 5.30 1shmE1 PHE 67 HB2 0.07 -0.02 0.07 -0.04 3.15 3.23 1shmE1 PHE 67 HB3 0.05 -0.02 -0.05 -0.04 3.06 3.00 1shmE1 PHE 67 HD2 0.03 -0.03 -0.45 -0.04 7.28 6.80 1shmE1 PHE 67 HE2 0.09 0.09 -0.14 -0.04 7.38 7.38 1shmE1 PHE 67 HZ 0.05 -0.02 -0.09 -0.04 7.32 7.22 1shmE1 THR 68 H 0.09 0.63 0.31 -0.55 8.28 8.76 1shmE1 THR 68 HA 0.24 0.12 0.87 -0.75 4.39 4.86 1shmE1 THR 68 HB 0.04 -0.07 0.10 -0.04 4.32 4.35 1shmE1 THR 68 HG23 0.09 0.00 -0.15 -0.04 1.22 1.12 1shmE1 ILE 69 H 0.39 0.17 0.16 -0.55 8.25 8.42 1shmE1 ILE 69 HA 0.13 0.38 1.09 -0.75 4.18 5.02 1shmE1 ILE 69 HB 0.13 -0.06 0.00 -0.04 1.89 1.92 1shmE1 ILE 69 HG12 0.07 0.01 -0.16 -0.04 1.49 1.36 1shmE1 ILE 69 HG13 0.26 0.20 0.07 -0.04 1.21 1.70 1shmE1 ILE 69 HG23 -0.16 0.01 -0.00 -0.04 0.93 0.74 1shmE1 ILE 69 HD13 0.19 -0.04 -0.30 -0.04 0.88 0.68 1shmE1 SER 70 H 0.15 0.50 0.35 -0.55 8.46 8.91 1shmE1 SER 70 HA 0.05 0.18 0.60 -0.75 4.49 4.56 1shmE1 SER 70 HB2 0.09 0.00 0.10 -0.04 3.95 4.10 1shmE1 SER 70 HB3 0.08 0.08 -0.22 -0.04 3.93 3.82 1shmE1 ARG 71 H 0.07 0.30 0.21 -0.55 8.46 8.49 1shmE1 ARG 71 HA 0.06 0.23 0.94 -0.75 4.34 4.82 1shmE1 ARG 71 HB2 -0.37 0.05 -0.04 -0.04 1.90 1.50 1shmE1 ARG 71 HB3 -0.33 0.00 -0.28 -0.04 1.80 1.15 1shmE1 ARG 71 HG2 -0.20 0.04 -0.18 -0.04 1.67 1.29 1shmE1 ARG 71 HG3 -0.02 -0.05 0.04 -0.04 1.67 1.60 1shmE1 ARG 71 HD2 0.18 -0.13 -0.59 -0.04 3.22 2.65 1shmE1 ARG 71 HD3 0.34 0.00 -0.18 -0.04 3.22 3.34 1shmE1 ASP 72 H 0.23 0.78 0.26 -0.55 8.40 9.12 1shmE1 ASP 72 HA 0.18 0.14 0.89 -0.75 4.63 5.08 1shmE1 ASP 72 HB2 0.30 0.08 -0.07 -0.04 2.71 2.97 1shmE1 ASP 72 HB3 0.28 -0.01 0.15 -0.04 2.70 3.08 1shmE1 ASN 73 H 0.19 0.24 0.13 -0.55 8.53 8.54 1shmE1 ASN 73 HA 0.25 0.14 0.46 -0.75 4.76 4.85 1shmE1 ASN 73 HB2 0.11 -0.04 0.15 -0.04 2.88 3.07 1shmE1 ASN 73 HB3 0.07 0.03 -0.03 -0.04 2.79 2.81 1shmE1 ASN 73 HD21 0.18 0.27 0.07 -0.04 7.03 7.51 1shmE1 ASN 73 HD22 0.12 -0.06 0.06 -0.04 7.74 7.81 1shmE1 ALA 74 H 0.09 0.06 -0.03 -0.55 8.40 7.98 1shmE1 ALA 74 HA 0.02 0.13 0.48 -0.75 4.34 4.22 1shmE1 ALA 74 HB3 0.04 0.01 0.07 -0.04 1.41 1.49 1shmE1 LYS 75 H 0.11 -0.01 -0.29 -0.55 8.42 7.68 1shmE1 LYS 75 HA 0.05 0.16 0.62 -0.75 4.32 4.40 1shmE1 LYS 75 HB2 0.16 -0.01 0.01 -0.04 1.87 1.99 1shmE1 LYS 75 HB3 0.11 0.03 0.03 -0.04 1.79 1.92 1shmE1 LYS 75 HG2 0.09 0.05 -0.04 -0.04 1.46 1.52 1shmE1 LYS 75 HG3 0.11 -0.11 -0.04 -0.04 1.46 1.38 1shmE1 LYS 75 HD2 0.26 -0.02 -0.04 -0.04 1.69 1.85 1shmE1 LYS 75 HD3 0.20 0.03 -0.05 -0.04 1.68 1.82 1shmE1 LYS 75 HE2 0.09 -0.03 -0.04 -0.04 2.99 2.97 1shmE1 LYS 75 HE3 0.10 0.01 -0.05 -0.04 2.99 3.01 1shmE1 LYS 76 H 0.08 0.15 -0.43 -0.55 8.42 7.66 1shmE1 LYS 76 HA -0.07 0.01 0.34 -0.75 4.32 3.85 1shmE1 LYS 76 HB2 -0.06 0.13 0.16 -0.04 1.87 2.06 1shmE1 LYS 76 HB3 -0.23 0.00 0.25 -0.04 1.79 1.77 1shmE1 LYS 76 HG2 -0.09 0.17 -0.13 -0.04 1.46 1.36 1shmE1 LYS 76 HG3 -0.11 -0.03 -0.09 -0.04 1.46 1.20 1shmE1 LYS 76 HD2 -0.29 -0.08 0.02 -0.04 1.69 1.30 1shmE1 LYS 76 HD3 -0.45 -0.00 0.06 -0.04 1.68 1.24 1shmE1 LYS 76 HE2 -0.12 0.11 0.03 -0.04 2.99 2.96 1shmE1 LYS 76 HE3 -0.16 -0.08 0.00 -0.04 2.99 2.72 1shmE1 THR 77 H 0.29 0.32 0.02 -0.55 8.28 8.35 1shmE1 THR 77 HA 0.11 0.32 0.97 -0.75 4.39 5.03 1shmE1 THR 77 HB -0.02 -0.13 -0.08 -0.04 4.32 4.06 1shmE1 THR 77 HG23 -0.44 -0.00 -0.24 -0.04 1.22 0.50 1shmE1 VAL 78 H -0.09 0.55 0.31 -0.55 8.24 8.47 1shmE1 VAL 78 HA -0.14 0.21 1.01 -0.75 4.13 4.46 1shmE1 VAL 78 HB -0.09 -0.02 0.07 -0.04 2.12 2.04 1shmE1 VAL 78 HG13 0.07 0.02 -0.15 -0.04 0.97 0.87 1shmE1 VAL 78 HG23 -0.61 -0.01 -0.17 -0.04 0.95 0.12 1shmE1 TYR 79 H 0.20 0.69 0.33 -0.55 8.29 8.96 1shmE1 TYR 79 HA 0.17 0.34 1.02 -0.75 4.56 5.34 1shmE1 TYR 79 HB2 0.04 -0.08 -0.04 -0.04 3.06 2.93 1shmE1 TYR 79 HB3 -0.00 0.04 -0.08 -0.04 2.98 2.90 1shmE1 TYR 79 HD2 0.05 0.06 -0.25 -0.04 7.15 6.97 1shmE1 TYR 79 HE2 0.07 -0.02 -0.18 -0.04 6.85 6.67 1shmE1 LEU 80 H -0.14 0.58 0.15 -0.55 8.37 8.41 1shmE1 LEU 80 HA -0.12 0.28 0.91 -0.75 4.35 4.66 1shmE1 LEU 80 HB2 -1.58 -0.05 -0.09 -0.04 1.64 -0.12 1shmE1 LEU 80 HB3 -0.81 -0.08 0.11 -0.04 1.64 0.82 1shmE1 LEU 80 HG -0.71 -0.06 -0.13 -0.04 1.64 0.70 1shmE1 LEU 80 HD13 -0.38 -0.00 -0.17 -0.04 0.93 0.34 1shmE1 LEU 80 HD23 0.06 0.03 -0.18 -0.04 0.89 0.76 1shmE1 GLN 81 H -0.05 0.56 0.17 -0.55 8.47 8.61 1shmE1 GLN 81 HA -0.16 0.14 0.94 -0.75 4.36 4.53 1shmE1 GLN 81 HB2 -0.06 -0.03 0.09 -0.04 2.15 2.11 1shmE1 GLN 81 HB3 -0.03 -0.03 0.21 -0.04 2.02 2.13 1shmE1 GLN 81 HG2 -0.04 -0.02 -0.06 -0.04 2.40 2.23 1shmE1 GLN 81 HG3 -0.07 0.03 -0.30 -0.04 2.39 2.00 1shmE1 GLN 81 HE21 -0.07 -0.04 -0.13 -0.04 6.97 6.70 1shmE1 GLN 81 HE22 -0.06 -0.00 -0.15 -0.04 7.69 7.43 1shmE1 MET 82 H -0.28 0.78 0.36 -0.55 8.47 8.78 1shmE1 MET 82 HA -0.73 0.14 0.85 -0.75 4.52 4.03 1shmE1 MET 82 HB2 -0.45 -0.14 0.19 -0.04 2.15 1.71 1shmE1 MET 82 HB3 -0.89 0.05 -0.05 -0.04 2.03 1.10 1shmE1 MET 82 HG2 -1.35 0.00 -0.25 -0.04 2.63 0.99 1shmE1 MET 82 HG3 -0.64 0.12 -0.29 -0.04 2.56 1.71 1shmE1 MET 82 HE3 -0.75 0.02 -0.12 -0.04 2.10 1.21 1shmE1 ASN 82 H 0.10 0.58 0.19 -0.55 8.53 8.85 1shmE1 ASN 82 HA -0.02 0.11 0.97 -0.75 4.76 5.07 1shmE1 ASN 82 HB2 0.05 0.18 0.13 -0.04 2.88 3.20 1shmE1 ASN 82 HB3 0.01 -0.06 0.11 -0.04 2.79 2.81 1shmE1 ASN 82 HD21 -0.02 -0.09 -0.11 -0.04 7.03 6.78 1shmE1 ASN 82 HD22 0.02 0.16 -0.05 -0.04 7.74 7.83 1shmE1 SER 82 H 0.02 0.18 0.07 -0.55 8.46 8.18 1shmE1 SER 82 HA 0.02 0.06 0.33 -0.75 4.49 4.15 1shmE1 SER 82 HB2 0.05 0.12 -0.17 -0.04 3.95 3.90 1shmE1 SER 82 HB3 0.02 -0.04 0.13 -0.04 3.93 4.00 1shmE1 LEU 82 H 0.03 0.52 -0.17 -0.55 8.37 8.21 1shmE1 LEU 82 HA 0.13 0.08 0.26 -0.75 4.35 4.07 1shmE1 LEU 82 HB2 0.01 0.01 -0.13 -0.04 1.64 1.48 1shmE1 LEU 82 HB3 0.03 -0.03 -0.20 -0.04 1.64 1.40 1shmE1 LEU 82 HG -0.01 0.11 -0.34 -0.04 1.64 1.36 1shmE1 LEU 82 HD13 -0.10 -0.04 -0.35 -0.04 0.93 0.40 1shmE1 LEU 82 HD23 0.01 -0.01 -0.17 -0.04 0.89 0.68 1shmE1 LYS 83 H 0.09 0.19 0.17 -0.55 8.42 8.31 1shmE1 LYS 83 HA 0.03 0.20 0.87 -0.75 4.32 4.67 1shmE1 LYS 83 HB2 0.04 -0.12 0.02 -0.04 1.87 1.77 1shmE1 LYS 83 HB3 0.03 -0.00 0.10 -0.04 1.79 1.88 1shmE1 LYS 83 HG2 0.02 0.07 -0.14 -0.04 1.46 1.37 1shmE1 LYS 83 HG3 0.04 0.14 -0.04 -0.04 1.46 1.55 1shmE1 LYS 83 HD2 0.01 -0.08 -0.01 -0.04 1.69 1.57 1shmE1 LYS 83 HD3 0.01 -0.02 -0.01 -0.04 1.68 1.62 1shmE1 LYS 83 HE2 -0.01 0.05 -0.00 -0.04 2.99 2.99 1shmE1 LYS 83 HE3 -0.01 0.04 0.00 -0.04 2.99 2.98 1shmE1 PRO 84 HA 0.04 0.18 0.43 -0.51 4.44 4.58 1shmE1 PRO 84 HB2 0.03 0.00 0.06 -0.04 2.28 2.32 1shmE1 PRO 84 HB3 0.02 0.07 0.09 -0.04 2.02 2.16 1shmE1 PRO 84 HG2 0.02 0.03 0.06 -0.04 2.03 2.10 1shmE1 PRO 84 HG3 0.02 0.07 -0.03 -0.04 2.03 2.05 1shmE1 PRO 84 HD2 0.02 0.10 0.20 -0.04 3.68 3.97 1shmE1 PRO 84 HD3 0.02 0.16 0.17 -0.04 3.65 3.96 1shmE1 GLU 85 H 0.04 0.08 -0.29 -0.55 8.60 7.88 1shmE1 GLU 85 HA 0.04 0.12 0.42 -0.75 4.29 4.12 1shmE1 GLU 85 HB2 0.03 0.05 0.07 -0.04 2.09 2.20 1shmE1 GLU 85 HB3 0.03 -0.01 0.06 -0.04 1.99 2.02 1shmE1 GLU 85 HG2 0.04 -0.04 -0.10 -0.04 2.34 2.20 1shmE1 GLU 85 HG3 0.02 0.05 -0.06 -0.04 2.34 2.31 1shmE1 ASP 86 H 0.09 0.37 -0.30 -0.55 8.40 8.01 1shmE1 ASP 86 HA 0.19 0.11 0.64 -0.75 4.63 4.81 1shmE1 ASP 86 HB2 0.14 0.12 0.02 -0.04 2.71 2.95 1shmE1 ASP 86 HB3 0.28 -0.03 0.01 -0.04 2.70 2.91 1shmE1 THR 87 H 0.09 0.37 -0.29 -0.55 8.28 7.90 1shmE1 THR 87 HA 0.14 0.14 0.47 -0.75 4.39 4.38 1shmE1 THR 87 HB 0.06 0.04 0.21 -0.04 4.32 4.59 1shmE1 THR 87 HG23 0.06 -0.01 0.05 -0.04 1.22 1.28 1shmE1 ALA 88 H 0.20 0.56 0.43 -0.55 8.40 9.04 1shmE1 ALA 88 HA 0.06 -0.00 0.39 -0.75 4.34 4.03 1shmE1 ALA 88 HB3 -0.08 0.04 -0.30 -0.04 1.41 1.03 1shmE1 VAL 89 H 0.03 0.55 0.24 -0.55 8.24 8.52 1shmE1 VAL 89 HA 0.18 0.08 0.82 -0.75 4.13 4.45 1shmE1 VAL 89 HB 0.03 0.01 0.12 -0.04 2.12 2.24 1shmE1 VAL 89 HG13 0.10 -0.00 -0.22 -0.04 0.97 0.81 1shmE1 VAL 89 HG23 0.04 0.01 0.02 -0.04 0.95 0.99 1shmE1 TYR 90 H 0.40 0.68 0.33 -0.55 8.29 9.15 1shmE1 TYR 90 HA 0.28 0.35 1.00 -0.75 4.56 5.44 1shmE1 TYR 90 HB2 0.15 0.01 0.17 -0.04 3.06 3.35 1shmE1 TYR 90 HB3 0.33 -0.04 0.01 -0.04 2.98 3.24 1shmE1 TYR 90 HD2 0.08 0.01 -0.12 -0.04 7.15 7.08 1shmE1 TYR 90 HE2 0.13 0.06 -0.08 -0.04 6.85 6.92 1shmE1 THR 91 H 0.44 0.59 0.23 -0.55 8.28 8.99 1shmE1 THR 91 HA 0.28 0.00 0.89 -0.75 4.39 4.81 1shmE1 THR 91 HB 0.32 -0.01 -0.09 -0.04 4.32 4.50 1shmE1 THR 91 HG23 0.28 0.03 -0.21 -0.04 1.22 1.28 1shmE1 CYS 92 H -0.09 0.03 0.16 -0.55 8.50 8.05 1shmE1 CYS 92 HA -0.32 0.44 1.24 -0.75 4.58 5.20 1shmE1 CYS 92 HB2 -0.78 0.11 0.07 -0.04 2.97 2.32 1shmE1 CYS 92 HB3 -1.98 -0.04 -0.04 -0.04 2.97 0.87 1shmE1 GLY 93 H -0.16 0.57 0.37 -0.55 8.43 8.66 1shmE1 GLY 93 HA2 -0.41 0.25 0.88 -0.51 4.01 4.22 1shmE1 GLY 93 HA3 -1.08 -0.00 0.32 -0.51 4.01 2.74 1shmE1 ALA 94 H -0.21 0.56 0.37 -0.55 8.40 8.57 1shmE1 ALA 94 HA 0.21 0.30 1.16 -0.75 4.34 5.25 1shmE1 ALA 94 HB3 0.25 0.01 0.06 -0.04 1.41 1.68 1shmE1 GLY 95 H 0.53 0.65 0.37 -0.55 8.43 9.43 1shmE1 GLY 95 HA2 0.39 0.02 0.41 -0.51 4.01 4.32 1shmE1 GLY 95 HA3 0.25 0.28 0.61 -0.51 4.01 4.63 1shmE1 ARG 96 H 0.32 0.43 0.16 -0.55 8.46 8.82 1shmE1 ARG 96 HA 0.07 0.04 0.86 -0.75 4.34 4.56 1shmE1 ARG 96 HB2 0.05 0.04 0.14 -0.04 1.90 2.08 1shmE1 ARG 96 HB3 -0.02 0.01 0.02 -0.04 1.80 1.76 1shmE1 ARG 96 HG2 0.07 0.05 -0.26 -0.04 1.67 1.49 1shmE1 ARG 96 HG3 -0.00 -0.03 -0.10 -0.04 1.67 1.50 1shmE1 ARG 96 HD2 -0.09 0.00 0.06 -0.04 3.22 3.15 1shmE1 ARG 96 HD3 -0.28 0.10 -0.15 -0.04 3.22 2.86 1shmE1 ILE 97 H -0.40 0.12 -0.05 -0.55 8.25 7.38 1shmE1 ILE 97 HA -0.48 0.14 0.33 -0.75 4.18 3.41 1shmE1 ILE 97 HB -0.68 0.02 0.00 -0.04 1.89 1.19 1shmE1 ILE 97 HG12 -3.23 0.03 -0.20 -0.04 1.49 -1.96 1shmE1 ILE 97 HG13 -1.34 -0.05 -0.13 -0.04 1.21 -0.36 1shmE1 ILE 97 HG23 -0.70 0.01 0.01 -0.04 0.93 0.21 1shmE1 ILE 97 HD13 -1.12 0.01 -0.14 -0.04 0.88 -0.41 1shmE1 ARG 98 HA 0.15 -0.01 0.20 -0.75 4.34 3.92 1shmE1 ARG 98 HB2 0.18 0.02 0.14 -0.04 1.90 2.20 1shmE1 ARG 98 HB3 0.14 -0.19 0.05 -0.04 1.80 1.75 1shmE1 ARG 98 HG2 0.08 0.02 0.07 -0.04 1.67 1.80 1shmE1 ARG 98 HG3 0.09 0.03 0.06 -0.04 1.67 1.80 1shmE1 ARG 98 HD2 0.06 0.03 0.03 -0.04 3.22 3.30 1shmE1 ARG 98 HD3 0.08 -0.04 0.03 -0.04 3.22 3.25 1shmE1 GLU 98 H 0.09 0.14 0.05 -0.55 8.60 8.34 1shmE1 GLU 98 HA -0.05 0.22 0.75 -0.75 4.29 4.45 1shmE1 GLU 98 HB2 -0.20 0.01 0.02 -0.04 2.09 1.87 1shmE1 GLU 98 HB3 0.01 0.03 -0.17 -0.04 1.99 1.82 1shmE1 GLU 98 HG2 0.00 -0.03 -0.05 -0.04 2.34 2.22 1shmE1 GLU 98 HG3 0.01 0.05 -0.21 -0.04 2.34 2.14 1shmE1 SER 98 H 0.08 0.08 -0.13 -0.55 8.46 7.94 1shmE1 SER 98 HA -0.02 0.11 0.27 -0.75 4.49 4.10 1shmE1 SER 98 HB2 0.06 -0.05 0.07 -0.04 3.95 3.99 1shmE1 SER 98 HB3 0.11 0.03 -0.05 -0.04 3.93 3.97 1shmE1 TRP 99 H 0.16 0.03 -0.56 -0.55 7.97 7.06 1shmE1 TRP 99 HA -0.06 0.13 0.31 -0.75 4.62 4.25 1shmE1 TRP 99 HB2 -0.04 0.15 -0.21 -0.04 3.23 3.09 1shmE1 TRP 99 HB3 -0.03 0.00 -0.10 -0.04 3.23 3.07 1shmE1 TRP 99 HD1 0.03 -0.01 -0.89 -0.04 7.22 6.31 1shmE1 TRP 99 HE1 0.14 0.15 -0.09 -0.04 10.20 10.36 1shmE1 TRP 99 HE3 -0.03 -0.12 -0.65 -0.04 7.59 6.75 1shmE1 TRP 99 HZ2 0.01 0.02 -0.17 -0.04 7.44 7.26 1shmE1 TRP 99 HZ3 0.01 0.05 -0.44 -0.04 7.13 6.70 1shmE1 TRP 99 HH2 -0.03 -0.04 -0.42 -0.04 7.19 6.66 1shmE1 VAL 100 H -0.76 0.35 -0.49 -0.55 8.24 6.79 1shmE1 VAL 100 HA -0.79 -0.01 0.25 -0.75 4.13 2.82 1shmE1 VAL 100 HB -0.95 0.13 -0.03 -0.04 2.12 1.22 1shmE1 VAL 100 HG13 -1.96 -0.04 -0.23 -0.04 0.97 -1.31 1shmE1 VAL 100 HG23 -1.87 -0.04 -0.21 -0.04 0.95 -1.20 1shmE1 THR 101 H -0.45 0.58 0.47 -0.55 8.28 8.33 1shmE1 THR 101 HA -0.52 0.19 0.94 -0.75 4.39 4.25 1shmE1 THR 101 HB -1.46 0.02 0.18 -0.04 4.32 3.02 1shmE1 THR 101 HG23 -1.52 -0.02 -0.01 -0.04 1.22 -0.37 1shmE1 TRP 102 H -0.27 0.34 0.31 -0.55 7.97 7.81 1shmE1 TRP 102 HA -0.09 0.21 0.88 -0.75 4.62 4.86 1shmE1 TRP 102 HB2 -0.16 -0.10 0.02 -0.04 3.23 2.94 1shmE1 TRP 102 HB3 -0.09 0.11 -0.03 -0.04 3.23 3.18 1shmE1 TRP 102 HD1 -0.03 0.05 0.04 -0.04 7.22 7.23 1shmE1 TRP 102 HE1 -0.03 -0.01 -0.02 -0.04 10.20 10.10 1shmE1 TRP 102 HE3 -0.12 -0.02 -0.11 -0.04 7.59 7.29 1shmE1 TRP 102 HZ2 -0.01 -0.00 -0.02 -0.04 7.44 7.37 1shmE1 TRP 102 HZ3 -0.04 -0.05 -0.09 -0.04 7.13 6.91 1shmE1 TRP 102 HH2 0.09 -0.05 -0.02 -0.04 7.19 7.16 1shmE1 TRP 103 H 0.28 0.24 0.17 -0.55 7.97 8.11 1shmE1 TRP 103 HA -0.06 0.14 1.03 -0.75 4.62 4.97 1shmE1 TRP 103 HB2 -0.05 0.00 0.08 -0.04 3.23 3.22 1shmE1 TRP 103 HB3 -0.08 0.09 -0.02 -0.04 3.23 3.19 1shmE1 TRP 103 HD1 -0.14 0.04 -0.18 -0.04 7.22 6.89 1shmE1 TRP 103 HE1 -0.27 0.09 -0.19 -0.04 10.20 9.78 1shmE1 TRP 103 HE3 -0.17 0.04 -0.20 -0.04 7.59 7.22 1shmE1 TRP 103 HZ2 -0.58 0.06 -0.11 -0.04 7.44 6.78 1shmE1 TRP 103 HZ3 -0.48 -0.02 -0.29 -0.04 7.13 6.30 1shmE1 TRP 103 HH2 -1.64 -0.04 -0.17 -0.04 7.19 5.30 1shmE1 GLY 104 H 0.19 0.60 0.29 -0.55 8.43 8.96 1shmE1 GLY 104 HA2 0.08 0.23 0.67 -0.51 4.01 4.49 1shmE1 GLY 104 HA3 0.07 -0.18 0.41 -0.51 4.01 3.80 1shmE1 GLN 105 H 0.08 -0.02 0.26 -0.55 8.47 8.24 1shmE1 GLN 105 HA 0.06 0.25 0.85 -0.75 4.36 4.76 1shmE1 GLN 105 HB2 0.06 0.06 0.10 -0.04 2.15 2.33 1shmE1 GLN 105 HB3 0.04 0.01 0.14 -0.04 2.02 2.18 1shmE1 GLN 105 HG2 0.05 -0.03 0.23 -0.04 2.40 2.61 1shmE1 GLN 105 HG3 0.04 0.00 0.11 -0.04 2.39 2.50 1shmE1 GLN 105 HE21 0.06 0.06 0.04 -0.04 6.97 7.08 1shmE1 GLN 105 HE22 0.05 0.07 0.12 -0.04 7.69 7.89 1shmE1 GLY 106 H 0.12 -0.16 0.14 -0.55 8.43 7.99 1shmE1 GLY 106 HA2 0.20 0.16 0.38 -0.51 4.01 4.24 1shmE1 GLY 106 HA3 0.11 0.19 0.66 -0.51 4.01 4.46 1shmE1 THR 107 H 0.26 0.64 0.32 -0.55 8.28 8.96 1shmE1 THR 107 HA 0.12 0.13 0.66 -0.75 4.39 4.55 1shmE1 THR 107 HB 0.17 0.03 -0.12 -0.04 4.32 4.36 1shmE1 THR 107 HG23 0.21 0.04 -0.03 -0.04 1.22 1.40 1shmE1 GLN 108 H 0.08 0.15 0.11 -0.55 8.47 8.27 1shmE1 GLN 108 HA 0.13 0.13 0.62 -0.75 4.36 4.49 1shmE1 GLN 108 HB2 0.06 0.01 0.04 -0.04 2.15 2.23 1shmE1 GLN 108 HB3 0.05 -0.04 0.10 -0.04 2.02 2.10 1shmE1 GLN 108 HG2 0.04 -0.02 -0.12 -0.04 2.40 2.26 1shmE1 GLN 108 HG3 0.05 -0.01 -0.45 -0.04 2.39 1.95 1shmE1 GLN 108 HE21 0.07 -0.03 -0.13 -0.04 6.97 6.83 1shmE1 GLN 108 HE22 0.07 0.00 -0.33 -0.04 7.69 7.38 1shmE1 VAL 109 H 0.19 0.71 0.41 -0.55 8.24 9.00 1shmE1 VAL 109 HA -0.01 0.15 1.03 -0.75 4.13 4.55 1shmE1 VAL 109 HB 0.13 0.12 0.20 -0.04 2.12 2.53 1shmE1 VAL 109 HG13 -0.11 -0.01 -0.23 -0.04 0.97 0.58 1shmE1 VAL 109 HG23 -0.36 -0.01 -0.12 -0.04 0.95 0.42 1shmE1 THR 110 H 0.01 0.70 0.27 -0.55 8.28 8.71 1shmE1 THR 110 HA 0.05 0.11 0.89 -0.75 4.39 4.69 1shmE1 THR 110 HB 0.02 -0.04 0.11 -0.04 4.32 4.38 1shmE1 THR 110 HG23 0.02 -0.00 -0.13 -0.04 1.22 1.08 1shmE1 VAL 111 H 0.04 0.23 0.07 -0.55 8.24 8.03 1shmE1 VAL 111 HA 0.01 0.36 0.90 -0.75 4.13 4.65 1shmE1 VAL 111 HB 0.04 -0.02 -0.11 -0.04 2.12 1.99 1shmE1 VAL 111 HG13 0.02 0.00 -0.54 -0.04 0.97 0.41 1shmE1 VAL 111 HG23 0.04 0.00 -0.34 -0.04 0.95 0.61 1shmE1 SER 112 H 0.01 0.60 0.22 -0.55 8.46 8.74 1shmE1 SER 112 HA 0.01 0.12 0.65 -0.75 4.49 4.52 1shmE1 SER 112 HB2 0.01 -0.08 0.05 -0.04 3.95 3.88 1shmE1 SER 112 HB3 0.01 0.00 -0.06 -0.04 3.93 3.84 1shmE1 SER 113 H 0.01 0.10 0.07 -0.55 8.46 8.09 1shmE1 SER 113 HA 0.01 0.21 0.66 -0.75 4.49 4.61 1shmE1 SER 113 HB2 0.01 0.01 0.11 -0.04 3.95 4.04 1shmE1 SER 113 HB3 0.01 0.04 0.09 -0.04 3.93 4.02