============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. TRP 2 1.040 -23.117 5.194 -2.318 -99.200 -91.000 TRP6 2 1.020 -20.787 4.778 -2.383 -99.200 -91.000 PHE 15 1.000 -6.304 15.088 -0.757 -99.200 -91.000 TYR 43 0.840 -11.304 10.846 13.305 -99.200 -91.000 HIS 60 0.900 -10.525 5.043 -1.185 -99.200 -91.000 PHE 61 1.000 -5.144 12.742 -5.601 -99.200 -91.000 TYR 70 0.840 -1.822 9.108 -13.076 -99.200 -91.000 TRP 71 1.040 -8.074 15.268 -12.536 -99.200 -91.000 TRP6 71 1.020 -7.327 13.946 -10.716 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2oyyA1 THR 1 HA -0.14 -0.08 0.13 -0.75 4.39 3.54 2oyyA1 TRP 2 H -0.16 0.09 0.07 -0.55 7.97 7.41 2oyyA1 TRP 2 HA -0.00 0.16 0.73 -0.75 4.62 4.75 2oyyA1 TRP 2 HB2 -0.01 -0.01 0.02 -0.04 3.23 3.19 2oyyA1 TRP 2 HB3 -0.00 0.02 0.05 -0.04 3.23 3.25 2oyyA1 TRP 2 HD1 -0.00 0.06 0.04 -0.04 7.22 7.28 2oyyA1 TRP 2 HE1 -0.00 0.02 0.00 -0.04 10.20 10.17 2oyyA1 TRP 2 HE3 -0.02 0.01 -0.32 -0.04 7.59 7.22 2oyyA1 TRP 2 HZ2 -0.00 0.01 -0.03 -0.04 7.44 7.37 2oyyA1 TRP 2 HZ3 -0.03 -0.01 -0.08 -0.04 7.13 6.97 2oyyA1 TRP 2 HH2 -0.01 0.00 -0.05 -0.04 7.19 7.10 2oyyA1 LEU 3 H -1.28 0.05 -0.07 -0.55 8.37 6.53 2oyyA1 LEU 3 HA -0.18 0.31 1.04 -0.75 4.35 4.76 2oyyA1 LEU 3 HB2 -1.60 -0.04 -0.06 -0.04 1.64 -0.10 2oyyA1 LEU 3 HB3 -1.07 -0.01 0.13 -0.04 1.64 0.65 2oyyA1 LEU 3 HG -0.21 -0.01 -0.22 -0.04 1.64 1.17 2oyyA1 LEU 3 HD13 0.07 0.02 0.00 -0.04 0.93 0.98 2oyyA1 LEU 3 HD23 -0.02 -0.01 -0.06 -0.04 0.89 0.76 2oyyA1 PRO 4 HA -0.15 0.06 0.36 -0.51 4.44 4.20 2oyyA1 PRO 4 HB2 -0.05 -0.00 -0.05 -0.04 2.28 2.14 2oyyA1 PRO 4 HB3 -0.07 0.04 0.01 -0.04 2.02 1.96 2oyyA1 PRO 4 HG2 -0.03 -0.02 0.09 -0.04 2.03 2.03 2oyyA1 PRO 4 HG3 -0.02 0.06 0.01 -0.04 2.03 2.04 2oyyA1 PRO 4 HD2 -0.05 0.19 0.11 -0.04 3.68 3.90 2oyyA1 PRO 4 HD3 -0.07 0.19 -0.45 -0.04 3.65 3.28 2oyyA1 THR 5 H -0.06 0.27 0.03 -0.55 8.28 7.97 2oyyA1 THR 5 HA -0.07 0.19 0.64 -0.75 4.39 4.39 2oyyA1 THR 5 HB -0.04 -0.34 0.15 -0.04 4.32 4.05 2oyyA1 THR 5 HG23 -0.05 0.02 -0.15 -0.04 1.22 1.00 2oyyA1 LEU 6 H -0.05 0.13 0.14 -0.55 8.37 8.04 2oyyA1 LEU 6 HA -0.00 0.18 0.71 -0.75 4.35 4.49 2oyyA1 LEU 6 HB2 -0.07 0.02 -0.00 -0.04 1.64 1.54 2oyyA1 LEU 6 HB3 -0.05 -0.01 0.08 -0.04 1.64 1.61 2oyyA1 LEU 6 HG -0.05 -0.01 -0.10 -0.04 1.64 1.44 2oyyA1 LEU 6 HD13 -0.05 0.01 -0.05 -0.04 0.93 0.80 2oyyA1 LEU 6 HD23 -0.00 0.02 -0.10 -0.04 0.89 0.76 2oyyA1 VAL 7 H -0.04 -0.06 -0.01 -0.55 8.24 7.58 2oyyA1 VAL 7 HA -0.08 0.11 0.46 -0.75 4.13 3.86 2oyyA1 VAL 7 HB -0.02 -0.03 0.04 -0.04 2.12 2.07 2oyyA1 VAL 7 HG13 -0.03 0.01 -0.13 -0.04 0.97 0.79 2oyyA1 VAL 7 HG23 -0.07 0.01 0.02 -0.04 0.95 0.86 2oyyA1 THR 8 H 0.08 0.27 0.12 -0.55 8.28 8.20 2oyyA1 THR 8 HA 0.17 0.10 0.71 -0.75 4.39 4.62 2oyyA1 THR 8 HB 0.48 0.11 -0.06 -0.04 4.32 4.81 2oyyA1 THR 8 HG23 0.52 -0.12 -0.31 -0.04 1.22 1.27 2oyyA1 ALA 9 H 0.16 0.13 0.08 -0.55 8.40 8.22 2oyyA1 ALA 9 HA 0.18 0.12 0.34 -0.75 4.34 4.22 2oyyA1 ALA 9 HB3 0.08 -0.00 0.08 -0.04 1.41 1.53 2oyyA1 THR 10 H 0.07 0.02 -0.03 -0.55 8.28 7.79 2oyyA1 THR 10 HA -0.15 0.39 0.98 -0.75 4.39 4.86 2oyyA1 THR 10 HB -0.17 0.05 0.12 -0.04 4.32 4.28 2oyyA1 THR 10 HG23 -0.01 0.04 -0.12 -0.04 1.22 1.09 2oyyA1 PRO 11 HA -3.34 0.12 0.44 -0.51 4.44 1.15 2oyyA1 PRO 11 HB2 -0.38 -0.01 0.03 -0.04 2.28 1.88 2oyyA1 PRO 11 HB3 -0.49 0.09 0.06 -0.04 2.02 1.64 2oyyA1 PRO 11 HG2 -0.17 0.08 0.09 -0.04 2.03 1.99 2oyyA1 PRO 11 HG3 -0.26 0.13 0.02 -0.04 2.03 1.88 2oyyA1 PRO 11 HD2 -0.33 0.08 0.24 -0.04 3.68 3.62 2oyyA1 PRO 11 HD3 -0.51 0.23 0.17 -0.04 3.65 3.51 2oyyA1 GLN 12 H -0.32 0.15 -0.26 -0.55 8.47 7.49 2oyyA1 GLN 12 HA -0.13 0.09 0.42 -0.75 4.36 3.99 2oyyA1 GLN 12 HB2 -0.14 0.04 0.09 -0.04 2.15 2.10 2oyyA1 GLN 12 HB3 -0.10 -0.03 0.03 -0.04 2.02 1.88 2oyyA1 GLN 12 HG2 -0.04 0.01 -0.12 -0.04 2.40 2.20 2oyyA1 GLN 12 HG3 -0.10 0.01 0.04 -0.04 2.39 2.30 2oyyA1 GLN 12 HE21 -0.04 0.03 -0.01 -0.04 6.97 6.90 2oyyA1 GLN 12 HE22 -0.03 -0.00 -0.04 -0.04 7.69 7.57 2oyyA1 GLU 13 H -0.10 0.12 -0.18 -0.55 8.60 7.90 2oyyA1 GLU 13 HA 0.05 0.06 0.41 -0.75 4.29 4.05 2oyyA1 GLU 13 HB2 0.07 -0.01 0.11 -0.04 2.09 2.22 2oyyA1 GLU 13 HB3 0.10 0.06 0.05 -0.04 1.99 2.16 2oyyA1 GLU 13 HG2 0.03 0.06 0.05 -0.04 2.34 2.44 2oyyA1 GLU 13 HG3 0.00 -0.04 0.06 -0.04 2.34 2.32 2oyyA1 GLY 14 H -0.01 0.35 -0.50 -0.55 8.43 7.73 2oyyA1 GLY 14 HA2 0.39 0.09 0.44 -0.51 4.01 4.42 2oyyA1 GLY 14 HA3 0.62 0.11 0.25 -0.51 4.01 4.49 2oyyA1 PHE 15 H 0.28 0.44 0.01 -0.55 8.34 8.52 2oyyA1 PHE 15 HA 0.09 0.05 0.52 -0.75 4.62 4.52 2oyyA1 PHE 15 HB2 -0.45 0.04 0.15 -0.04 3.15 2.84 2oyyA1 PHE 15 HB3 -0.15 0.08 0.13 -0.04 3.06 3.07 2oyyA1 PHE 15 HD2 -0.70 0.01 -0.10 -0.04 7.28 6.46 2oyyA1 PHE 15 HE2 -0.16 0.01 -0.04 -0.04 7.38 7.15 2oyyA1 PHE 15 HZ -0.08 0.01 -0.03 -0.04 7.32 7.18 2oyyA1 ASP 16 H 0.16 0.44 -0.14 -0.55 8.40 8.31 2oyyA1 ASP 16 HA 0.08 0.04 0.55 -0.75 4.63 4.54 2oyyA1 ASP 16 HB2 0.08 0.10 0.08 -0.04 2.71 2.92 2oyyA1 ASP 16 HB3 0.06 -0.01 0.04 -0.04 2.70 2.75 2oyyA1 LEU 17 H 0.12 0.40 -0.29 -0.55 8.37 8.06 2oyyA1 LEU 17 HA 0.06 0.05 0.60 -0.75 4.35 4.30 2oyyA1 LEU 17 HB2 0.11 0.05 0.14 -0.04 1.64 1.90 2oyyA1 LEU 17 HB3 0.16 0.11 0.19 -0.04 1.64 2.06 2oyyA1 LEU 17 HG 0.07 -0.06 -0.12 -0.04 1.64 1.50 2oyyA1 LEU 17 HD13 0.07 -0.02 0.09 -0.04 0.93 1.03 2oyyA1 LEU 17 HD23 0.08 0.03 0.00 -0.04 0.89 0.96 2oyyA1 ALA 18 H 0.07 0.45 -0.26 -0.55 8.40 8.11 2oyyA1 ALA 18 HA -0.01 0.00 0.40 -0.75 4.34 3.98 2oyyA1 ALA 18 HB3 -0.01 0.05 0.12 -0.04 1.41 1.53 2oyyA1 VAL 19 H -0.16 0.58 -0.05 -0.55 8.24 8.06 2oyyA1 VAL 19 HA -0.10 0.00 0.48 -0.75 4.13 3.75 2oyyA1 VAL 19 HB -0.02 0.10 0.13 -0.04 2.12 2.29 2oyyA1 VAL 19 HG13 0.01 -0.02 -0.03 -0.04 0.97 0.89 2oyyA1 VAL 19 HG23 -0.13 0.09 0.06 -0.04 0.95 0.93 2oyyA1 LYS 20 H -0.03 0.40 -0.44 -0.55 8.42 7.80 2oyyA1 LYS 20 HA -0.02 0.00 0.40 -0.75 4.32 3.95 2oyyA1 LYS 20 HB2 0.03 0.05 0.15 -0.04 1.87 2.06 2oyyA1 LYS 20 HB3 0.03 0.18 0.24 -0.04 1.79 2.19 2oyyA1 LYS 20 HG2 0.07 -0.02 -0.23 -0.04 1.46 1.25 2oyyA1 LYS 20 HG3 0.02 -0.07 0.02 -0.04 1.46 1.39 2oyyA1 LYS 20 HD2 0.07 -0.03 0.02 -0.04 1.69 1.70 2oyyA1 LYS 20 HD3 0.10 0.03 0.04 -0.04 1.68 1.81 2oyyA1 LYS 20 HE2 0.27 -0.01 -0.04 -0.04 2.99 3.17 2oyyA1 LYS 20 HE3 0.11 -0.06 -0.01 -0.04 2.99 2.99 2oyyA1 LEU 21 H -0.10 0.71 -0.01 -0.55 8.37 8.42 2oyyA1 LEU 21 HA -0.07 -0.01 0.35 -0.75 4.35 3.87 2oyyA1 LEU 21 HB2 -0.52 0.09 0.15 -0.04 1.64 1.31 2oyyA1 LEU 21 HB3 -0.90 -0.05 0.01 -0.04 1.64 0.66 2oyyA1 LEU 21 HG -0.03 0.20 0.06 -0.04 1.64 1.82 2oyyA1 LEU 21 HD13 0.02 -0.02 -0.03 -0.04 0.93 0.86 2oyyA1 LEU 21 HD23 0.17 -0.02 -0.02 -0.04 0.89 0.98 2oyyA1 SER 22 H -0.16 0.35 -0.58 -0.55 8.46 7.52 2oyyA1 SER 22 HA 0.05 0.03 0.44 -0.75 4.49 4.25 2oyyA1 SER 22 HB2 -0.03 0.18 0.14 -0.04 3.95 4.20 2oyyA1 SER 22 HB3 0.02 -0.07 0.03 -0.04 3.93 3.87 2oyyA1 ARG 23 H -0.06 0.50 -0.05 -0.55 8.46 8.29 2oyyA1 ARG 23 HA -0.06 0.03 0.47 -0.75 4.34 4.03 2oyyA1 ARG 23 HB2 -0.05 0.12 0.14 -0.04 1.90 2.06 2oyyA1 ARG 23 HB3 -0.04 -0.07 0.07 -0.04 1.80 1.71 2oyyA1 ARG 23 HG2 -0.02 -0.07 0.02 -0.04 1.67 1.56 2oyyA1 ARG 23 HG3 -0.03 0.35 0.14 -0.04 1.67 2.09 2oyyA1 ARG 23 HD2 0.02 -0.04 -0.02 -0.04 3.22 3.15 2oyyA1 ARG 23 HD3 -0.00 0.01 -0.03 -0.04 3.22 3.15 2oyyA1 ILE 24 H -0.11 0.47 -0.19 -0.55 8.25 7.87 2oyyA1 ILE 24 HA -0.23 0.03 0.43 -0.75 4.18 3.66 2oyyA1 ILE 24 HB -0.55 -0.03 0.04 -0.04 1.89 1.31 2oyyA1 ILE 24 HG12 -0.36 0.00 -0.06 -0.04 1.49 1.04 2oyyA1 ILE 24 HG13 -0.22 0.07 -0.25 -0.04 1.21 0.78 2oyyA1 ILE 24 HG23 -0.10 0.01 -0.03 -0.04 0.93 0.77 2oyyA1 ILE 24 HD13 -1.04 -0.02 -0.12 -0.04 0.88 -0.34 2oyyA1 ALA 25 H -0.07 0.38 -0.25 -0.55 8.40 7.90 2oyyA1 ALA 25 HA -0.06 0.03 0.41 -0.75 4.34 3.97 2oyyA1 ALA 25 HB3 0.02 0.05 0.09 -0.04 1.41 1.52 2oyyA1 VAL 26 H -0.07 0.24 -0.44 -0.55 8.24 7.42 2oyyA1 VAL 26 HA -0.06 0.03 0.41 -0.75 4.13 3.75 2oyyA1 VAL 26 HB -0.07 0.19 0.19 -0.04 2.12 2.39 2oyyA1 VAL 26 HG13 -0.07 -0.01 -0.13 -0.04 0.97 0.72 2oyyA1 VAL 26 HG23 -0.08 0.03 0.04 -0.04 0.95 0.89 2oyyA1 LYS 27 H -0.10 0.62 0.04 -0.55 8.42 8.42 2oyyA1 LYS 27 HA -0.07 0.09 0.24 -0.75 4.32 3.83 2oyyA1 LYS 27 HB2 -0.11 0.02 0.09 -0.04 1.87 1.84 2oyyA1 LYS 27 HB3 -0.18 0.04 0.07 -0.04 1.79 1.68 2oyyA1 LYS 27 HG2 -0.11 -0.01 -0.06 -0.04 1.46 1.24 2oyyA1 LYS 27 HG3 -0.07 -0.01 0.04 -0.04 1.46 1.38 2oyyA1 LYS 27 HD2 -0.08 -0.02 -0.01 -0.04 1.69 1.53 2oyyA1 LYS 27 HD3 -0.15 0.00 -0.03 -0.04 1.68 1.46 2oyyA1 LYS 27 HE2 -0.09 0.00 -0.00 -0.04 2.99 2.86 2oyyA1 LYS 27 HE3 -0.06 -0.01 0.02 -0.04 2.99 2.90 2oyyA1 LYS 28 H -0.12 0.45 -0.49 -0.55 8.42 7.71 2oyyA1 LYS 28 HA -0.10 0.04 0.48 -0.75 4.32 3.99 2oyyA1 LYS 28 HB2 -0.09 0.12 0.11 -0.04 1.87 1.96 2oyyA1 LYS 28 HB3 -0.06 -0.06 -0.00 -0.04 1.79 1.63 2oyyA1 LYS 28 HG2 -0.17 -0.04 -0.02 -0.04 1.46 1.19 2oyyA1 LYS 28 HG3 -0.28 0.12 -0.01 -0.04 1.46 1.25 2oyyA1 LYS 28 HD2 -0.10 -0.01 -0.06 -0.04 1.69 1.48 2oyyA1 LYS 28 HD3 -0.04 -0.02 -0.02 -0.04 1.68 1.56 2oyyA1 LYS 28 HE2 -0.09 -0.01 -0.02 -0.04 2.99 2.83 2oyyA1 LYS 28 HE3 -0.56 -0.01 -0.04 -0.04 2.99 2.33 2oyyA1 THR 29 H -0.06 0.39 -0.15 -0.55 8.28 7.92 2oyyA1 THR 29 HA -0.03 0.04 0.43 -0.75 4.39 4.08 2oyyA1 THR 29 HB -0.02 -0.09 0.12 -0.04 4.32 4.28 2oyyA1 THR 29 HG23 -0.03 0.07 0.06 -0.04 1.22 1.29 2oyyA1 GLN 30 H -0.05 0.37 -0.48 -0.55 8.47 7.77 2oyyA1 GLN 30 HA -0.03 0.07 0.63 -0.75 4.36 4.28 2oyyA1 GLN 30 HB2 -0.03 0.03 -0.13 -0.04 2.15 1.98 2oyyA1 GLN 30 HB3 -0.04 0.06 0.06 -0.04 2.02 2.06 2oyyA1 GLN 30 HG2 -0.02 -0.04 -0.06 -0.04 2.40 2.25 2oyyA1 GLN 30 HG3 -0.02 -0.02 -0.05 -0.04 2.39 2.26 2oyyA1 GLN 30 HE21 -0.01 -0.02 0.03 -0.04 6.97 6.92 2oyyA1 GLN 30 HE22 -0.01 0.01 -0.00 -0.04 7.69 7.64 2oyyA1 PRO 31 HA -0.05 0.21 0.46 -0.51 4.44 4.55 2oyyA1 PRO 31 HB2 -0.03 -0.08 0.04 -0.04 2.28 2.16 2oyyA1 PRO 31 HB3 -0.04 0.14 0.13 -0.04 2.02 2.20 2oyyA1 PRO 31 HG2 -0.02 -0.09 0.02 -0.04 2.03 1.90 2oyyA1 PRO 31 HG3 -0.03 0.06 0.04 -0.04 2.03 2.07 2oyyA1 PRO 31 HD2 -0.02 0.04 0.02 -0.04 3.68 3.68 2oyyA1 PRO 31 HD3 -0.03 0.37 -0.20 -0.04 3.65 3.74 2oyyA1 ASP 32 H -0.02 0.13 -0.31 -0.55 8.40 7.66 2oyyA1 ASP 32 HA -0.01 0.06 0.54 -0.75 4.63 4.46 2oyyA1 ASP 32 HB2 -0.01 0.10 0.11 -0.04 2.71 2.87 2oyyA1 ASP 32 HB3 -0.01 0.02 0.15 -0.04 2.70 2.82 2oyyA1 ALA 33 H -0.01 0.29 0.32 -0.55 8.40 8.45 2oyyA1 ALA 33 HA -0.01 0.12 0.35 -0.75 4.34 4.05 2oyyA1 ALA 33 HB3 -0.01 0.04 0.12 -0.04 1.41 1.51 2oyyA1 GLN 34 H -0.01 0.06 -0.34 -0.55 8.47 7.64 2oyyA1 GLN 34 HA 0.00 0.14 0.54 -0.75 4.36 4.28 2oyyA1 GLN 34 HB2 -0.00 0.02 0.08 -0.04 2.15 2.21 2oyyA1 GLN 34 HB3 -0.00 -0.01 0.05 -0.04 2.02 2.02 2oyyA1 GLN 34 HG2 0.00 -0.01 -0.06 -0.04 2.40 2.28 2oyyA1 GLN 34 HG3 -0.00 0.03 0.04 -0.04 2.39 2.42 2oyyA1 GLN 34 HE21 -0.00 0.03 -0.00 -0.04 6.97 6.95 2oyyA1 GLN 34 HE22 -0.00 -0.01 0.01 -0.04 7.69 7.65 2oyyA1 VAL 35 H -0.00 0.22 -0.11 -0.55 8.24 7.79 2oyyA1 VAL 35 HA 0.01 0.09 0.55 -0.75 4.13 4.03 2oyyA1 VAL 35 HB 0.00 0.01 0.09 -0.04 2.12 2.18 2oyyA1 VAL 35 HG13 -0.00 -0.00 0.04 -0.04 0.97 0.96 2oyyA1 VAL 35 HG23 -0.00 0.05 -0.15 -0.04 0.95 0.81 2oyyA1 ARG 36 H -0.00 0.34 -0.24 -0.55 8.46 8.01 2oyyA1 ARG 36 HA 0.01 0.06 0.44 -0.75 4.34 4.10 2oyyA1 ARG 36 HB2 -0.00 0.02 0.07 -0.04 1.90 1.95 2oyyA1 ARG 36 HB3 0.01 -0.03 -0.01 -0.04 1.80 1.73 2oyyA1 ARG 36 HG2 -0.02 -0.07 -0.04 -0.04 1.67 1.50 2oyyA1 ARG 36 HG3 -0.02 0.18 -0.15 -0.04 1.67 1.65 2oyyA1 ARG 36 HD2 -0.03 -0.10 -0.10 -0.04 3.22 2.94 2oyyA1 ARG 36 HD3 -0.04 0.31 -0.08 -0.04 3.22 3.37 2oyyA1 ASP 37 H 0.01 0.34 -0.38 -0.55 8.40 7.82 2oyyA1 ASP 37 HA 0.03 0.06 0.58 -0.75 4.63 4.55 2oyyA1 ASP 37 HB2 0.01 0.17 0.19 -0.04 2.71 3.03 2oyyA1 ASP 37 HB3 0.01 -0.04 -0.02 -0.04 2.70 2.61 2oyyA1 THR 38 H 0.02 0.34 -0.11 -0.55 8.28 7.98 2oyyA1 THR 38 HA 0.01 0.05 0.44 -0.75 4.39 4.14 2oyyA1 THR 38 HB 0.01 0.07 0.14 -0.04 4.32 4.51 2oyyA1 THR 38 HG23 0.01 -0.01 -0.03 -0.04 1.22 1.15 2oyyA1 LEU 39 H 0.04 0.40 -0.33 -0.55 8.37 7.94 2oyyA1 LEU 39 HA 0.06 0.07 0.47 -0.75 4.35 4.20 2oyyA1 LEU 39 HB2 0.07 0.10 0.04 -0.04 1.64 1.81 2oyyA1 LEU 39 HB3 0.07 -0.06 0.04 -0.04 1.64 1.65 2oyyA1 LEU 39 HG 0.02 0.38 0.06 -0.04 1.64 2.05 2oyyA1 LEU 39 HD13 -0.00 -0.01 -0.04 -0.04 0.93 0.84 2oyyA1 LEU 39 HD23 0.02 -0.03 -0.07 -0.04 0.89 0.77 2oyyA1 ARG 40 H 0.10 0.33 -0.31 -0.55 8.46 8.03 2oyyA1 ARG 40 HA 0.26 -0.01 0.46 -0.75 4.34 4.31 2oyyA1 ARG 40 HB2 0.15 0.07 0.16 -0.04 1.90 2.24 2oyyA1 ARG 40 HB3 0.04 0.17 0.24 -0.04 1.80 2.21 2oyyA1 ARG 40 HG2 -0.00 -0.00 -0.01 -0.04 1.67 1.61 2oyyA1 ARG 40 HG3 -0.07 0.01 -0.29 -0.04 1.67 1.28 2oyyA1 ARG 40 HD2 -0.49 -0.11 0.05 -0.04 3.22 2.63 2oyyA1 ARG 40 HD3 0.07 0.02 0.02 -0.04 3.22 3.28 2oyyA1 ALA 41 H 0.01 0.47 -0.18 -0.55 8.40 8.15 2oyyA1 ALA 41 HA -0.06 0.01 0.32 -0.75 4.34 3.86 2oyyA1 ALA 41 HB3 -0.01 0.04 0.08 -0.04 1.41 1.48 2oyyA1 VAL 42 H 0.03 0.17 -0.75 -0.55 8.24 7.14 2oyyA1 VAL 42 HA 0.01 0.08 0.55 -0.75 4.13 4.01 2oyyA1 VAL 42 HB 0.08 0.15 0.20 -0.04 2.12 2.52 2oyyA1 VAL 42 HG13 0.05 -0.03 -0.12 -0.04 0.97 0.83 2oyyA1 VAL 42 HG23 0.02 0.03 0.01 -0.04 0.95 0.98 2oyyA1 TYR 43 H 0.20 0.60 0.17 -0.55 8.29 8.71 2oyyA1 TYR 43 HA 0.00 0.02 0.55 -0.75 4.56 4.38 2oyyA1 TYR 43 HB2 0.00 -0.09 0.10 -0.04 3.06 3.03 2oyyA1 TYR 43 HB3 -0.00 0.05 0.11 -0.04 2.98 3.09 2oyyA1 TYR 43 HD2 0.00 0.06 -0.15 -0.04 7.15 7.02 2oyyA1 TYR 43 HE2 -0.00 -0.02 -0.05 -0.04 6.85 6.74 2oyyA1 GLU 44 H -0.46 0.62 -0.16 -0.55 8.60 8.05 2oyyA1 GLU 44 HA -0.52 0.02 0.37 -0.75 4.29 3.40 2oyyA1 GLU 44 HB2 -0.31 -0.07 0.08 -0.04 2.09 1.75 2oyyA1 GLU 44 HB3 -0.45 0.23 0.08 -0.04 1.99 1.81 2oyyA1 GLU 44 HG2 -0.14 0.08 -0.25 -0.04 2.34 1.98 2oyyA1 GLU 44 HG3 -0.13 -0.06 -0.20 -0.04 2.34 1.91 2oyyA1 LYS 45 H -0.10 0.21 -0.70 -0.55 8.42 7.27 2oyyA1 LYS 45 HA -0.05 0.16 0.75 -0.75 4.32 4.43 2oyyA1 LYS 45 HB2 -0.03 -0.06 0.13 -0.04 1.87 1.88 2oyyA1 LYS 45 HB3 -0.05 0.00 -0.11 -0.04 1.79 1.59 2oyyA1 LYS 45 HG2 -0.04 0.23 -0.01 -0.04 1.46 1.60 2oyyA1 LYS 45 HG3 -0.02 -0.09 -0.07 -0.04 1.46 1.25 2oyyA1 LYS 45 HD2 -0.02 -0.03 0.04 -0.04 1.69 1.65 2oyyA1 LYS 45 HD3 -0.02 -0.09 0.03 -0.04 1.68 1.56 2oyyA1 LYS 45 HE2 -0.04 -0.10 -0.01 -0.04 2.99 2.80 2oyyA1 LYS 45 HE3 -0.04 0.62 0.16 -0.04 2.99 3.68 2oyyA1 ASP 46 H -0.01 0.49 -0.22 -0.55 8.40 8.11 2oyyA1 ASP 46 HA 0.02 0.12 0.86 -0.75 4.63 4.88 2oyyA1 ASP 46 HB2 0.04 0.21 0.08 -0.04 2.71 3.00 2oyyA1 ASP 46 HB3 0.08 0.03 0.25 -0.04 2.70 3.02 2oyyA1 ALA 47 H 0.01 0.26 0.11 -0.55 8.40 8.23 2oyyA1 ALA 47 HA 0.02 0.12 0.42 -0.75 4.34 4.15 2oyyA1 ALA 47 HB3 0.01 0.03 0.11 -0.04 1.41 1.52 2oyyA1 ASN 48 H 0.03 0.15 -0.04 -0.55 8.53 8.12 2oyyA1 ASN 48 HA 0.03 0.08 0.35 -0.75 4.76 4.46 2oyyA1 ASN 48 HB2 0.02 0.01 0.05 -0.04 2.88 2.92 2oyyA1 ASN 48 HB3 0.02 0.05 0.02 -0.04 2.79 2.85 2oyyA1 ASN 48 HD21 0.01 0.03 0.02 -0.04 7.03 7.06 2oyyA1 ASN 48 HD22 0.01 0.03 0.02 -0.04 7.74 7.76 2oyyA1 ALA 49 H 0.05 0.11 -0.36 -0.55 8.40 7.65 2oyyA1 ALA 49 HA 0.05 0.05 0.48 -0.75 4.34 4.16 2oyyA1 ALA 49 HB3 0.14 0.08 0.13 -0.04 1.41 1.72 2oyyA1 LEU 50 H 0.08 0.49 -0.11 -0.55 8.37 8.28 2oyyA1 LEU 50 HA 0.12 0.03 0.40 -0.75 4.35 4.15 2oyyA1 LEU 50 HB2 0.05 0.11 0.19 -0.04 1.64 1.95 2oyyA1 LEU 50 HB3 0.05 -0.06 0.02 -0.04 1.64 1.61 2oyyA1 LEU 50 HG 0.06 0.20 0.01 -0.04 1.64 1.87 2oyyA1 LEU 50 HD13 -0.00 0.03 -0.09 -0.04 0.93 0.83 2oyyA1 LEU 50 HD23 0.08 -0.03 0.01 -0.04 0.89 0.91 2oyyA1 ILE 51 H 0.04 0.51 -0.06 -0.55 8.25 8.19 2oyyA1 ILE 51 HA 0.04 0.06 0.60 -0.75 4.18 4.12 2oyyA1 ILE 51 HB 0.03 0.06 0.14 -0.04 1.89 2.08 2oyyA1 ILE 51 HG12 0.03 -0.01 0.02 -0.04 1.49 1.48 2oyyA1 ILE 51 HG13 0.03 0.17 0.03 -0.04 1.21 1.40 2oyyA1 ILE 51 HG23 0.03 -0.01 -0.10 -0.04 0.93 0.81 2oyyA1 ILE 51 HD13 0.02 -0.02 -0.05 -0.04 0.88 0.79 2oyyA1 ALA 52 H 0.03 0.54 -0.16 -0.55 8.40 8.27 2oyyA1 ALA 52 HA 0.02 -0.02 0.34 -0.75 4.34 3.93 2oyyA1 ALA 52 HB3 0.01 0.05 0.15 -0.04 1.41 1.58 2oyyA1 VAL 53 H 0.04 0.31 -0.52 -0.55 8.24 7.52 2oyyA1 VAL 53 HA 0.00 0.04 0.53 -0.75 4.13 3.95 2oyyA1 VAL 53 HB 0.08 0.15 0.20 -0.04 2.12 2.51 2oyyA1 VAL 53 HG13 0.06 -0.02 -0.12 -0.04 0.97 0.86 2oyyA1 VAL 53 HG23 0.04 0.10 0.01 -0.04 0.95 1.06 2oyyA1 SER 54 H 0.05 0.47 -0.00 -0.55 8.46 8.44 2oyyA1 SER 54 HA 0.07 -0.03 0.41 -0.75 4.49 4.19 2oyyA1 SER 54 HB2 0.07 0.07 0.20 -0.04 3.95 4.25 2oyyA1 SER 54 HB3 0.05 0.14 0.13 -0.04 3.93 4.21 2oyyA1 ALA 55 H 0.04 0.35 -0.56 -0.55 8.40 7.67 2oyyA1 ALA 55 HA 0.04 0.01 0.39 -0.75 4.34 4.03 2oyyA1 ALA 55 HB3 0.02 0.06 0.07 -0.04 1.41 1.52 2oyyA1 VAL 56 H 0.02 0.46 -0.12 -0.55 8.24 8.05 2oyyA1 VAL 56 HA 0.00 0.01 0.41 -0.75 4.13 3.80 2oyyA1 VAL 56 HB 0.03 0.10 0.26 -0.04 2.12 2.48 2oyyA1 VAL 56 HG13 0.10 -0.01 -0.04 -0.04 0.97 0.98 2oyyA1 VAL 56 HG23 0.00 0.09 0.14 -0.04 0.95 1.14 2oyyA1 VAL 57 H 0.03 0.53 0.03 -0.55 8.24 8.29 2oyyA1 VAL 57 HA 0.07 0.05 0.32 -0.75 4.13 3.82 2oyyA1 VAL 57 HB -0.16 -0.01 -0.08 -0.04 2.12 1.83 2oyyA1 VAL 57 HG13 -0.01 0.01 0.02 -0.04 0.97 0.95 2oyyA1 VAL 57 HG23 -0.47 -0.00 -0.17 -0.04 0.95 0.26 2oyyA1 ALA 58 H 0.05 0.42 -0.57 -0.55 8.40 7.75 2oyyA1 ALA 58 HA 0.17 -0.03 0.49 -0.75 4.34 4.21 2oyyA1 ALA 58 HB3 0.09 0.07 0.11 -0.04 1.41 1.64 2oyyA1 THR 59 H 0.03 0.54 0.03 -0.55 8.28 8.32 2oyyA1 THR 59 HA 0.02 0.01 0.47 -0.75 4.39 4.14 2oyyA1 THR 59 HB -0.13 0.12 0.22 -0.04 4.32 4.49 2oyyA1 THR 59 HG23 -0.10 -0.02 -0.03 -0.04 1.22 1.02 2oyyA1 HIS 60 H 0.05 0.53 -0.09 -0.55 8.41 8.35 2oyyA1 HIS 60 HA 0.04 0.01 0.40 -0.75 4.63 4.32 2oyyA1 HIS 60 HB2 0.01 0.08 0.15 -0.04 3.26 3.47 2oyyA1 HIS 60 HB3 0.04 -0.06 0.03 -0.04 3.20 3.18 2oyyA1 HIS 60 HD2 0.00 -0.01 -0.17 -0.04 6.97 6.75 2oyyA1 HIS 60 HE1 0.04 0.00 -0.04 -0.04 7.75 7.71 2oyyA1 PHE 61 H 0.25 0.77 -0.06 -0.55 8.34 8.75 2oyyA1 PHE 61 HA 0.13 -0.04 0.38 -0.75 4.62 4.33 2oyyA1 PHE 61 HB2 -0.04 0.08 0.16 -0.04 3.15 3.31 2oyyA1 PHE 61 HB3 0.12 0.11 0.11 -0.04 3.06 3.37 2oyyA1 PHE 61 HD2 0.21 0.05 -0.17 -0.04 7.28 7.33 2oyyA1 PHE 61 HE2 0.19 0.00 -0.03 -0.04 7.38 7.51 2oyyA1 PHE 61 HZ 0.07 -0.03 -0.01 -0.04 7.32 7.31 2oyyA1 GLN 62 H 0.13 0.47 -0.53 -0.55 8.47 8.00 2oyyA1 GLN 62 HA 0.03 -0.01 0.49 -0.75 4.36 4.11 2oyyA1 GLN 62 HB2 0.10 0.12 0.16 -0.04 2.15 2.48 2oyyA1 GLN 62 HB3 0.04 0.18 0.19 -0.04 2.02 2.39 2oyyA1 GLN 62 HG2 0.04 -0.03 -0.04 -0.04 2.40 2.33 2oyyA1 GLN 62 HG3 0.09 -0.05 0.07 -0.04 2.39 2.46 2oyyA1 GLN 62 HE21 0.03 -0.03 0.00 -0.04 6.97 6.93 2oyyA1 GLN 62 HE22 0.02 0.01 0.00 -0.04 7.69 7.68 2oyyA1 THR 63 H 0.02 0.43 -0.03 -0.55 8.28 8.15 2oyyA1 THR 63 HA -0.05 0.03 0.45 -0.75 4.39 4.06 2oyyA1 THR 63 HB 0.07 0.09 0.15 -0.04 4.32 4.58 2oyyA1 THR 63 HG23 -0.01 -0.02 -0.02 -0.04 1.22 1.13 2oyyA1 ILE 64 H -0.01 0.55 -0.02 -0.55 8.25 8.21 2oyyA1 ILE 64 HA -0.13 0.09 0.68 -0.75 4.18 4.06 2oyyA1 ILE 64 HB 0.03 0.02 0.08 -0.04 1.89 1.98 2oyyA1 ILE 64 HG12 0.35 -0.03 -0.11 -0.04 1.49 1.66 2oyyA1 ILE 64 HG13 0.04 -0.04 -0.39 -0.04 1.21 0.78 2oyyA1 ILE 64 HG23 0.13 0.01 -0.03 -0.04 0.93 0.99 2oyyA1 ILE 64 HD13 0.28 0.07 0.03 -0.04 0.88 1.21 2oyyA1 ALA 65 H -0.32 0.57 -0.17 -0.55 8.40 7.93 2oyyA1 ALA 65 HA -0.92 0.00 0.54 -0.75 4.34 3.21 2oyyA1 ALA 65 HB3 -0.22 0.04 0.13 -0.04 1.41 1.31 2oyyA1 ALA 66 H -0.39 0.47 -0.19 -0.55 8.40 7.74 2oyyA1 ALA 66 HA -1.00 0.00 0.40 -0.75 4.34 2.99 2oyyA1 ALA 66 HB3 -0.21 0.05 0.10 -0.04 1.41 1.31 2oyyA1 ALA 67 H -0.33 0.29 -0.33 -0.55 8.40 7.48 2oyyA1 ALA 67 HA -0.22 0.03 0.43 -0.75 4.34 3.82 2oyyA1 ALA 67 HB3 -0.18 0.03 0.07 -0.04 1.41 1.28 2oyyA1 ASN 68 H -0.71 0.38 -0.44 -0.55 8.53 7.21 2oyyA1 ASN 68 HA -0.44 0.13 0.70 -0.75 4.76 4.40 2oyyA1 ASN 68 HB2 -2.14 0.04 0.13 -0.04 2.88 0.88 2oyyA1 ASN 68 HB3 -1.41 -0.06 0.18 -0.04 2.79 1.45 2oyyA1 ASN 68 HD21 -0.10 0.19 0.15 -0.04 7.03 7.22 2oyyA1 ASN 68 HD22 -0.68 0.64 0.17 -0.04 7.74 7.83 2oyyA1 ASP 69 H -0.46 0.47 -0.52 -0.55 8.40 7.35 2oyyA1 ASP 69 HA -0.31 0.02 0.31 -0.75 4.63 3.90 2oyyA1 ASP 69 HB2 -0.14 -0.00 -0.00 -0.04 2.71 2.53 2oyyA1 ASP 69 HB3 -0.14 0.09 -0.06 -0.04 2.70 2.56 2oyyA1 TYR 70 H -0.78 0.67 -0.24 -0.55 8.29 7.39 2oyyA1 TYR 70 HA -0.06 -0.08 0.23 -0.75 4.56 3.90 2oyyA1 TYR 70 HB2 0.02 0.18 -0.13 -0.04 3.06 3.09 2oyyA1 TYR 70 HB3 0.11 -0.08 0.12 -0.04 2.98 3.10 2oyyA1 TYR 70 HD2 -0.01 0.03 -0.19 -0.04 7.15 6.95 2oyyA1 TYR 70 HE2 -0.04 0.00 -0.05 -0.04 6.85 6.72 2oyyA1 TRP 71 H -0.44 0.38 -0.44 -0.55 7.97 6.92 2oyyA1 TRP 71 HA 0.02 0.12 0.17 -0.75 4.62 4.19 2oyyA1 TRP 71 HB2 0.07 0.07 -0.22 -0.04 3.23 3.11 2oyyA1 TRP 71 HB3 0.05 -0.02 0.08 -0.04 3.23 3.30 2oyyA1 TRP 71 HD1 0.03 0.18 -0.14 -0.04 7.22 7.25 2oyyA1 TRP 71 HE1 0.03 0.21 -0.41 -0.04 10.20 9.99 2oyyA1 TRP 71 HE3 0.08 0.06 -0.25 -0.04 7.59 7.44 2oyyA1 TRP 71 HZ2 0.05 -0.03 -0.09 -0.04 7.44 7.33 2oyyA1 TRP 71 HZ3 -0.26 0.01 0.02 -0.04 7.13 6.85 2oyyA1 TRP 71 HH2 -0.14 -0.03 -0.16 -0.04 7.19 6.82