============================================================================= 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. PHE 7 1.000 50.833 7.907 16.001 -99.200 -91.000 HIS 8 0.900 48.572 10.277 20.627 -99.200 -91.000 HIS 17 0.900 47.368 8.255 31.316 -99.200 -91.000 PHE 28 1.000 48.497 16.005 33.928 -99.200 -91.000 PHE 30 1.000 38.906 18.376 27.618 -99.200 -91.000 HIS 37 0.900 46.272 16.428 18.649 -99.200 -91.000 HIS 47 0.900 37.122 17.032 15.961 -99.200 -91.000 HIS 50 0.900 30.261 16.701 19.318 -99.200 -91.000 HIS 60 0.900 39.438 11.166 18.575 -99.200 -91.000 HIS 63 0.900 45.453 3.139 27.162 -99.200 -91.000 HIS 77 0.900 24.651 13.123 17.773 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1m1pB1 GLN 3 H 0.01 0.08 0.10 -0.55 8.47 8.12 1m1pB1 GLN 3 HA 0.04 0.12 0.73 -0.75 4.36 4.49 1m1pB1 GLN 3 HB2 0.05 0.03 0.08 -0.04 2.15 2.27 1m1pB1 GLN 3 HB3 0.05 -0.05 0.13 -0.04 2.02 2.10 1m1pB1 GLN 3 HG2 0.10 0.16 -0.20 -0.04 2.40 2.42 1m1pB1 GLN 3 HG3 0.07 -0.02 0.01 -0.04 2.39 2.41 1m1pB1 GLN 3 HE21 0.09 0.05 -0.10 -0.04 6.97 6.97 1m1pB1 GLN 3 HE22 0.07 -0.01 -0.16 -0.04 7.69 7.55 1m1pB1 LYS 4 H 0.05 0.12 0.15 -0.55 8.42 8.18 1m1pB1 LYS 4 HA 0.03 0.24 0.47 -0.75 4.32 4.31 1m1pB1 LYS 4 HB2 0.04 -0.17 0.12 -0.04 1.87 1.82 1m1pB1 LYS 4 HB3 0.03 0.07 0.10 -0.04 1.79 1.95 1m1pB1 LYS 4 HG2 0.05 0.02 0.01 -0.04 1.46 1.49 1m1pB1 LYS 4 HG3 0.07 0.13 -0.01 -0.04 1.46 1.61 1m1pB1 LYS 4 HD2 0.05 -0.09 -0.70 -0.04 1.69 0.90 1m1pB1 LYS 4 HD3 0.03 -0.04 -0.49 -0.04 1.68 1.14 1m1pB1 LYS 4 HE2 0.04 -0.02 -0.08 -0.04 2.99 2.89 1m1pB1 LYS 4 HE3 0.05 0.06 -0.03 -0.04 2.99 3.03 1m1pB1 LEU 5 H 0.04 0.71 0.28 -0.55 8.37 8.86 1m1pB1 LEU 5 HA 0.13 0.02 0.42 -0.75 4.35 4.17 1m1pB1 LEU 5 HB2 0.05 0.13 0.02 -0.04 1.64 1.81 1m1pB1 LEU 5 HB3 0.07 -0.06 0.10 -0.04 1.64 1.71 1m1pB1 LEU 5 HG 0.34 -0.02 -0.06 -0.04 1.64 1.86 1m1pB1 LEU 5 HD13 0.01 0.00 -0.01 -0.04 0.93 0.88 1m1pB1 LEU 5 HD23 0.04 0.00 -0.08 -0.04 0.89 0.81 1m1pB1 SER 6 H -0.05 0.52 -0.10 -0.55 8.46 8.29 1m1pB1 SER 6 HA -0.07 0.06 0.38 -0.75 4.49 4.11 1m1pB1 SER 6 HB2 -0.44 0.04 -0.09 -0.04 3.95 3.41 1m1pB1 SER 6 HB3 -0.75 -0.09 -0.18 -0.04 3.93 2.87 1m1pB1 ASP 7 H 0.03 0.11 -0.28 -0.55 8.40 7.71 1m1pB1 ASP 7 HA 0.05 0.06 0.39 -0.75 4.63 4.38 1m1pB1 ASP 7 HB2 0.07 0.05 0.09 -0.04 2.71 2.88 1m1pB1 ASP 7 HB3 0.06 0.04 -0.02 -0.04 2.70 2.74 1m1pB1 PHE 8 H 0.22 0.48 -0.19 -0.55 8.34 8.30 1m1pB1 PHE 8 HA -0.02 0.03 0.45 -0.75 4.62 4.33 1m1pB1 PHE 8 HB2 -0.02 -0.02 0.03 -0.04 3.15 3.10 1m1pB1 PHE 8 HB3 -0.01 0.08 0.14 -0.04 3.06 3.24 1m1pB1 PHE 8 HD2 -0.23 0.01 -0.04 -0.04 7.28 6.98 1m1pB1 PHE 8 HE2 -0.17 -0.00 -0.03 -0.04 7.38 7.13 1m1pB1 PHE 8 HZ -0.09 -0.00 -0.03 -0.04 7.32 7.17 1m1pB1 HIS 9 H 0.29 0.50 -0.16 -0.55 8.41 8.50 1m1pB1 HIS 9 HA -0.21 0.07 0.47 -0.75 4.63 4.20 1m1pB1 HIS 9 HB2 0.01 0.05 0.09 -0.04 3.26 3.37 1m1pB1 HIS 9 HB3 -0.02 -0.01 -0.06 -0.04 3.20 3.06 1m1pB1 HIS 9 HD2 0.03 0.03 -0.03 -0.04 6.97 6.97 1m1pB1 HIS 9 HE1 0.10 -0.07 -0.04 -0.04 7.75 7.70 1m1pB1 ALA 10 H 0.06 0.34 -0.32 -0.55 8.40 7.94 1m1pB1 ALA 10 HA 0.02 0.18 0.24 -0.75 4.34 4.02 1m1pB1 ALA 10 HB3 0.04 -0.05 -0.08 -0.04 1.41 1.27 1m1pB1 GLU 11 H -0.08 0.30 -0.55 -0.55 8.60 7.73 1m1pB1 GLU 11 HA -0.04 -0.05 0.21 -0.75 4.29 3.66 1m1pB1 GLY 13 HA2 -0.02 -0.08 0.24 -0.51 4.01 3.64 1m1pB1 GLY 13 HA3 -0.01 -0.02 0.23 -0.51 4.01 3.70 1m1pB1 GLY 14 H -0.00 0.59 -0.24 -0.55 8.43 8.23 1m1pB1 GLY 14 HA2 0.02 0.12 0.38 -0.51 4.01 4.02 1m1pB1 GLY 14 HA3 0.02 -0.03 0.56 -0.51 4.01 4.06 1m1pB1 CYS 15 H 0.05 0.18 0.16 -0.55 8.50 8.34 1m1pB1 CYS 15 HA 0.11 0.10 0.45 -0.75 4.58 4.48 1m1pB1 CYS 15 HB2 0.09 0.01 0.11 -0.04 2.97 3.14 1m1pB1 CYS 15 HB3 0.18 0.03 0.07 -0.04 2.97 3.21 1m1pB1 GLU 16 H 0.06 0.12 -0.20 -0.55 8.60 8.04 1m1pB1 GLU 16 HA 0.11 0.27 0.50 -0.75 4.29 4.42 1m1pB1 GLU 16 HB2 0.07 -0.04 0.12 -0.04 2.09 2.21 1m1pB1 GLU 16 HB3 0.05 -0.09 0.06 -0.04 1.99 1.97 1m1pB1 GLU 16 HG2 0.04 0.25 -0.17 -0.04 2.34 2.42 1m1pB1 GLU 16 HG3 0.04 -0.03 -0.03 -0.04 2.34 2.28 1m1pB1 SER 17 H 0.04 0.45 -0.68 -0.55 8.46 7.72 1m1pB1 SER 17 HA 0.02 0.06 0.41 -0.75 4.49 4.22 1m1pB1 SER 17 HB2 0.01 -0.07 -0.03 -0.04 3.95 3.83 1m1pB1 SER 17 HB3 0.01 0.07 -0.00 -0.04 3.93 3.97 1m1pB1 CYS 18 H -0.01 0.22 -0.28 -0.55 8.50 7.88 1m1pB1 CYS 18 HA -0.03 0.25 0.97 -0.75 4.58 5.01 1m1pB1 CYS 18 HB2 -0.36 0.03 -0.03 -0.04 2.97 2.57 1m1pB1 CYS 18 HB3 -0.24 -0.13 -0.01 -0.04 2.97 2.55 1m1pB1 HIS 19 H 0.10 0.44 0.08 -0.55 8.41 8.49 1m1pB1 HIS 19 HA 0.17 0.06 0.79 -0.75 4.63 4.89 1m1pB1 HIS 19 HB2 0.05 0.00 -0.22 -0.04 3.26 3.05 1m1pB1 HIS 19 HB3 0.02 0.18 -0.50 -0.04 3.20 2.86 1m1pB1 HIS 19 HD2 0.10 0.06 -0.10 -0.04 6.97 6.98 1m1pB1 HIS 19 HE1 0.10 -0.04 -0.05 -0.04 7.75 7.72 1m1pB1 LYS 20 H -0.28 0.08 0.09 -0.55 8.42 7.75 1m1pB1 LYS 20 HA -0.13 0.10 0.47 -0.75 4.32 4.00 1m1pB1 LYS 20 HB2 -1.71 -0.01 0.11 -0.04 1.87 0.22 1m1pB1 LYS 20 HB3 -0.52 0.00 0.14 -0.04 1.79 1.38 1m1pB1 LYS 20 HG2 -0.19 0.04 -0.17 -0.04 1.46 1.11 1m1pB1 LYS 20 HG3 -0.25 0.03 0.03 -0.04 1.46 1.22 1m1pB1 LYS 20 HD2 -0.14 0.03 -0.02 -0.04 1.69 1.51 1m1pB1 LYS 20 HD3 -0.39 -0.03 0.01 -0.04 1.68 1.23 1m1pB1 LYS 20 HE2 -0.14 -0.01 -0.01 -0.04 2.99 2.78 1m1pB1 LYS 20 HE3 -0.26 -0.04 -0.01 -0.04 2.99 2.64 1m1pB1 ASP 21 H -0.02 0.18 0.21 -0.55 8.40 8.22 1m1pB1 ASP 21 HA -0.00 0.04 0.33 -0.75 4.63 4.24 1m1pB1 ASP 21 HB2 -0.05 0.17 -0.05 -0.04 2.71 2.74 1m1pB1 ASP 21 HB3 -0.03 0.01 0.18 -0.04 2.70 2.83 1m1pB1 GLY 22 H 0.06 0.45 -0.53 -0.55 8.43 7.87 1m1pB1 GLY 22 HA2 0.12 -0.03 -0.07 -0.51 4.01 3.52 1m1pB1 GLY 22 HA3 0.04 0.03 0.30 -0.51 4.01 3.87 1m1pB1 THR 23 H -0.02 0.45 -0.54 -0.55 8.28 7.62 1m1pB1 THR 23 HA -0.14 0.17 0.76 -0.75 4.39 4.43 1m1pB1 THR 23 HB -0.07 0.03 -0.01 -0.04 4.32 4.23 1m1pB1 THR 23 HG23 -0.07 0.02 -0.07 -0.04 1.22 1.06 1m1pB1 PRO 24 HA -0.12 -0.07 0.45 -0.51 4.44 4.19 1m1pB1 PRO 24 HB2 -0.07 0.13 -0.03 -0.04 2.28 2.27 1m1pB1 PRO 24 HB3 -0.25 -0.01 0.08 -0.04 2.02 1.80 1m1pB1 PRO 24 HG2 -0.11 0.03 0.06 -0.04 2.03 1.97 1m1pB1 PRO 24 HG3 -0.16 0.05 0.06 -0.04 2.03 1.93 1m1pB1 PRO 24 HD2 -0.16 0.12 0.21 -0.04 3.68 3.81 1m1pB1 PRO 24 HD3 -0.36 0.16 0.13 -0.04 3.65 3.54 1m1pB1 SER 25 H 0.12 -0.01 0.20 -0.55 8.46 8.22 1m1pB1 SER 25 HA -0.01 0.25 0.73 -0.75 4.49 4.71 1m1pB1 SER 25 HB2 0.05 -0.01 0.20 -0.04 3.95 4.15 1m1pB1 SER 25 HB3 0.07 0.10 0.18 -0.04 3.93 4.24 1m1pB1 ALA 26 H 0.02 0.14 0.18 -0.55 8.40 8.19 1m1pB1 ALA 26 HA 0.01 0.19 0.45 -0.75 4.34 4.24 1m1pB1 ALA 26 HB3 0.01 0.02 0.11 -0.04 1.41 1.51 1m1pB1 ASP 27 H 0.05 -0.10 -0.03 -0.55 8.40 7.77 1m1pB1 ASP 27 HA 0.03 0.36 0.83 -0.75 4.63 5.10 1m1pB1 ASP 27 HB2 0.03 0.09 0.12 -0.04 2.71 2.92 1m1pB1 ASP 27 HB3 0.03 0.07 -0.04 -0.04 2.70 2.72 1m1pB1 GLY 28 H 0.08 0.02 -0.16 -0.55 8.43 7.83 1m1pB1 GLY 28 HA2 0.13 0.00 0.30 -0.51 4.01 3.93 1m1pB1 GLY 28 HA3 0.08 0.22 0.37 -0.51 4.01 4.17 1m1pB1 ALA 29 H 0.12 0.04 -0.29 -0.55 8.40 7.72 1m1pB1 ALA 29 HA 0.20 0.15 0.37 -0.75 4.34 4.31 1m1pB1 ALA 29 HB3 0.12 0.04 0.04 -0.04 1.41 1.57 1m1pB1 PHE 30 H 0.27 0.01 -0.02 -0.55 8.34 8.05 1m1pB1 PHE 30 HA 0.04 0.13 0.42 -0.75 4.62 4.46 1m1pB1 PHE 30 HB2 0.05 -0.00 0.14 -0.04 3.15 3.30 1m1pB1 PHE 30 HB3 0.07 -0.07 0.14 -0.04 3.06 3.16 1m1pB1 PHE 30 HD2 0.04 0.07 -0.05 -0.04 7.28 7.30 1m1pB1 PHE 30 HE2 0.02 0.08 -0.21 -0.04 7.38 7.22 1m1pB1 PHE 30 HZ 0.01 0.06 -0.07 -0.04 7.32 7.28 1m1pB1 GLU 31 H 0.25 -0.07 -0.28 -0.55 8.60 7.96 1m1pB1 GLU 31 HA 0.07 0.32 0.47 -0.75 4.29 4.40 1m1pB1 GLU 31 HB2 0.15 0.02 0.11 -0.04 2.09 2.33 1m1pB1 GLU 31 HB3 0.06 0.01 0.02 -0.04 1.99 2.03 1m1pB1 GLU 31 HG2 0.12 0.01 -0.02 -0.04 2.34 2.41 1m1pB1 GLU 31 HG3 0.07 0.34 -0.06 -0.04 2.34 2.65 1m1pB1 PHE 32 H 0.23 0.45 -0.08 -0.55 8.34 8.39 1m1pB1 PHE 32 HA 0.00 -0.05 0.56 -0.75 4.62 4.37 1m1pB1 PHE 32 HB2 0.03 -0.02 0.18 -0.04 3.15 3.30 1m1pB1 PHE 32 HB3 0.02 0.14 0.22 -0.04 3.06 3.39 1m1pB1 PHE 32 HD2 0.02 -0.02 0.10 -0.04 7.28 7.35 1m1pB1 PHE 32 HE2 0.03 0.03 0.04 -0.04 7.38 7.44 1m1pB1 PHE 32 HZ 0.03 0.01 0.07 -0.04 7.32 7.40 1m1pB1 ALA 33 H -0.03 0.52 -0.10 -0.55 8.40 8.24 1m1pB1 ALA 33 HA -0.34 -0.00 0.49 -0.75 4.34 3.73 1m1pB1 ALA 33 HB3 -0.22 0.03 0.12 -0.04 1.41 1.30 1m1pB1 GLN 34 H -0.21 0.45 -0.13 -0.55 8.47 8.03 1m1pB1 GLN 34 HA -0.19 0.03 0.52 -0.75 4.36 3.97 1m1pB1 GLN 34 HB2 -0.10 0.05 0.29 -0.04 2.15 2.35 1m1pB1 GLN 34 HB3 -0.10 0.12 0.15 -0.04 2.02 2.15 1m1pB1 GLN 34 HG2 -0.62 0.01 0.04 -0.04 2.40 1.78 1m1pB1 GLN 34 HG3 -0.07 0.03 -0.07 -0.04 2.39 2.24 1m1pB1 GLN 34 HE21 0.01 -0.05 -0.06 -0.04 6.97 6.82 1m1pB1 GLN 34 HE22 0.16 -0.04 -0.24 -0.04 7.69 7.53 1m1pB1 CYS 35 H -0.03 0.51 0.01 -0.55 8.50 8.44 1m1pB1 CYS 35 HA 0.05 0.04 0.36 -0.75 4.58 4.27 1m1pB1 CYS 35 HB2 0.08 0.05 0.14 -0.04 2.97 3.20 1m1pB1 CYS 35 HB3 0.09 -0.04 0.06 -0.04 2.97 3.05 1m1pB1 GLN 36 H -0.15 0.38 -0.23 -0.55 8.47 7.92 1m1pB1 GLN 36 HA -0.03 0.24 0.51 -0.75 4.36 4.33 1m1pB1 GLN 36 HB2 -0.27 0.09 0.10 -0.04 2.15 2.04 1m1pB1 GLN 36 HB3 -0.16 -0.10 -0.09 -0.04 2.02 1.63 1m1pB1 GLN 36 HG2 -0.17 0.04 0.10 -0.04 2.40 2.32 1m1pB1 GLN 36 HG3 -0.44 0.09 0.12 -0.04 2.39 2.12 1m1pB1 GLN 36 HE21 -1.03 -0.05 -0.07 -0.04 6.97 5.77 1m1pB1 GLN 36 HE22 -1.17 0.18 -0.32 -0.04 7.69 6.35 1m1pB1 SER 37 H -0.12 0.49 -0.11 -0.55 8.46 8.17 1m1pB1 SER 37 HA -0.09 -0.03 0.46 -0.75 4.49 4.08 1m1pB1 SER 37 HB2 -0.13 -0.02 0.15 -0.04 3.95 3.91 1m1pB1 SER 37 HB3 -0.11 0.17 0.20 -0.04 3.93 4.15 1m1pB1 CYS 38 H -0.08 0.34 -0.27 -0.55 8.50 7.94 1m1pB1 CYS 38 HA -0.12 0.16 0.84 -0.75 4.58 4.71 1m1pB1 CYS 38 HB2 -0.25 0.05 0.08 -0.04 2.97 2.81 1m1pB1 CYS 38 HB3 -0.31 -0.05 0.02 -0.04 2.97 2.60 1m1pB1 HIS 39 H 0.01 0.40 0.11 -0.55 8.41 8.37 1m1pB1 HIS 39 HA -0.02 0.18 0.86 -0.75 4.63 4.89 1m1pB1 HIS 39 HB2 -0.02 0.14 0.07 -0.04 3.26 3.41 1m1pB1 HIS 39 HB3 -0.03 -0.09 0.05 -0.04 3.20 3.08 1m1pB1 HIS 39 HD2 0.00 0.04 0.07 -0.04 6.97 7.04 1m1pB1 HIS 39 HE1 0.05 -0.02 -0.03 -0.04 7.75 7.70 1m1pB1 GLY 40 H 0.00 0.43 0.03 -0.55 8.43 8.34 1m1pB1 GLY 40 HA2 -0.02 0.06 0.31 -0.51 4.01 3.85 1m1pB1 GLY 40 HA3 0.00 0.12 0.71 -0.51 4.01 4.34 1m1pB1 LYS 41 H -0.00 0.14 0.14 -0.55 8.42 8.14 1m1pB1 LYS 41 HA -0.00 0.20 0.83 -0.75 4.32 4.59 1m1pB1 LEU 42 H 0.10 0.16 0.13 -0.55 8.37 8.21 1m1pB1 LEU 42 HA 0.12 0.08 0.19 -0.75 4.35 3.99 1m1pB1 LEU 42 HB2 0.14 -0.06 0.09 -0.04 1.64 1.78 1m1pB1 LEU 42 HB3 0.15 0.12 -0.11 -0.04 1.64 1.76 1m1pB1 LEU 42 HG 0.23 -0.04 0.01 -0.04 1.64 1.79 1m1pB1 LEU 42 HD13 0.19 -0.01 -0.17 -0.04 0.93 0.89 1m1pB1 LEU 42 HD23 0.25 0.04 -0.13 -0.04 0.89 1.01 1m1pB1 SER 43 H 0.06 0.02 -0.24 -0.55 8.46 7.75 1m1pB1 SER 43 HA 0.05 0.14 0.37 -0.75 4.49 4.29 1m1pB1 SER 43 HB2 0.03 0.06 0.08 -0.04 3.95 4.08 1m1pB1 SER 43 HB3 0.04 -0.03 0.07 -0.04 3.93 3.97 1m1pB1 GLU 44 H 0.03 0.37 -0.43 -0.55 8.60 8.03 1m1pB1 MET 45 H 0.04 0.37 -0.30 -0.55 8.47 8.04 1m1pB1 MET 45 HA -0.01 0.21 0.83 -0.75 4.52 4.79 1m1pB1 MET 45 HB2 0.08 0.12 0.05 -0.04 2.15 2.36 1m1pB1 MET 45 HB3 -0.07 -0.27 0.13 -0.04 2.03 1.79 1m1pB1 MET 45 HG2 -0.09 0.06 -0.10 -0.04 2.63 2.45 1m1pB1 MET 45 HG3 -0.01 0.13 -0.32 -0.04 2.56 2.33 1m1pB1 MET 45 HE3 0.00 0.02 -0.42 -0.04 2.10 1.65 1m1pB1 ASP 46 H 0.01 0.04 0.14 -0.55 8.40 8.05 1m1pB1 ASP 46 HA 0.05 0.25 0.30 -0.75 4.63 4.47 1m1pB1 ASP 46 HB2 0.06 -0.04 0.22 -0.04 2.71 2.91 1m1pB1 ASP 46 HB3 0.03 0.11 0.13 -0.04 2.70 2.94 1m1pB1 ALA 47 H 0.06 0.18 0.16 -0.55 8.40 8.25 1m1pB1 ALA 47 HA 0.04 0.15 0.19 -0.75 4.34 3.96 1m1pB1 ALA 47 HB3 0.02 0.03 0.04 -0.04 1.41 1.47 1m1pB1 VAL 48 H 0.11 -0.05 -0.24 -0.55 8.24 7.52 1m1pB1 VAL 48 HA 0.05 0.16 0.60 -0.75 4.13 4.19 1m1pB1 VAL 48 HB 0.07 -0.07 0.04 -0.04 2.12 2.12 1m1pB1 VAL 48 HG13 -0.18 0.01 -0.15 -0.04 0.97 0.61 1m1pB1 VAL 48 HG23 0.01 -0.01 0.01 -0.04 0.95 0.92 1m1pB1 HIS 49 H 0.28 -0.03 -0.27 -0.55 8.41 7.85 1m1pB1 HIS 49 HA 0.15 0.08 0.30 -0.75 4.63 4.41 1m1pB1 HIS 49 HB2 0.07 -0.06 0.05 -0.04 3.26 3.28 1m1pB1 HIS 49 HB3 0.09 0.02 -0.08 -0.04 3.20 3.18 1m1pB1 HIS 49 HD2 0.09 -0.00 -0.08 -0.04 6.97 6.94 1m1pB1 HIS 49 HE1 0.06 0.01 -0.03 -0.04 7.75 7.74 1m1pB1 LYS 50 H 0.16 0.61 -0.08 -0.55 8.42 8.56 1m1pB1 LYS 50 HA 0.11 0.01 0.20 -0.75 4.32 3.88 1m1pB1 LYS 50 HB2 0.07 0.21 0.02 -0.04 1.87 2.13 1m1pB1 LYS 50 HB3 0.05 0.01 -0.01 -0.04 1.79 1.79 1m1pB1 LYS 50 HG2 0.03 -0.06 -0.19 -0.04 1.46 1.20 1m1pB1 LYS 50 HG3 0.05 -0.12 0.03 -0.04 1.46 1.38 1m1pB1 LYS 50 HD2 0.03 0.17 0.02 -0.04 1.69 1.87 1m1pB1 LYS 50 HD3 0.03 -0.04 -0.03 -0.04 1.68 1.59 1m1pB1 LYS 50 HE2 0.02 -0.06 -0.02 -0.04 2.99 2.88 1m1pB1 LYS 50 HE3 0.02 -0.03 0.07 -0.04 2.99 3.02 1m1pB1 PRO 51 HA -0.07 0.07 0.40 -0.51 4.44 4.33 1m1pB1 PRO 51 HB2 -0.42 0.02 -0.11 -0.04 2.28 1.74 1m1pB1 PRO 51 HB3 -0.14 -0.02 0.07 -0.04 2.02 1.89 1m1pB1 PRO 51 HG2 -0.08 0.11 -0.01 -0.04 2.03 2.00 1m1pB1 PRO 51 HG3 -0.05 -0.02 0.00 -0.04 2.03 1.93 1m1pB1 PRO 51 HD2 0.06 0.18 -0.78 -0.04 3.68 3.11 1m1pB1 PRO 51 HD3 0.03 0.07 -0.15 -0.04 3.65 3.55 1m1pB1 HIS 52 H 0.06 0.50 -0.53 -0.55 8.41 7.90 1m1pB1 HIS 52 HA 0.02 0.14 0.66 -0.75 4.63 4.70 1m1pB1 HIS 52 HB2 0.03 0.17 0.04 -0.04 3.26 3.46 1m1pB1 HIS 52 HB3 0.00 -0.16 0.08 -0.04 3.20 3.07 1m1pB1 HIS 52 HD2 0.02 -0.03 -0.09 -0.04 6.97 6.82 1m1pB1 HIS 52 HE1 -0.02 -0.00 -0.02 -0.04 7.75 7.66 1m1pB1 ASP 53 H 0.07 0.55 -0.16 -0.55 8.40 8.31 1m1pB1 ASP 53 HA 0.12 -0.10 0.48 -0.75 4.63 4.37 1m1pB1 ASP 53 HB2 0.08 0.01 0.01 -0.04 2.71 2.77 1m1pB1 ASP 53 HB3 0.05 0.13 0.10 -0.04 2.70 2.94 1m1pB1 GLY 54 H 0.09 0.10 0.22 -0.55 8.43 8.29 1m1pB1 GLY 54 HA2 0.06 -0.04 0.34 -0.51 4.01 3.86 1m1pB1 GLY 54 HA3 0.04 0.16 0.62 -0.51 4.01 4.32 1m1pB1 ASN 55 H 0.05 0.45 -0.17 -0.55 8.53 8.31 1m1pB1 ASN 55 HA 0.01 0.18 0.96 -0.75 4.76 5.16 1m1pB1 ASN 55 HB2 0.04 0.09 -0.05 -0.04 2.88 2.92 1m1pB1 ASN 55 HB3 0.04 -0.04 -0.11 -0.04 2.79 2.64 1m1pB1 ASN 55 HD21 0.00 -0.04 -0.09 -0.04 7.03 6.86 1m1pB1 ASN 55 HD22 0.01 0.07 -0.25 -0.04 7.74 7.54 1m1pB1 LEU 56 H 0.04 0.46 0.26 -0.55 8.37 8.58 1m1pB1 LEU 56 HA -0.07 0.20 1.01 -0.75 4.35 4.74 1m1pB1 LEU 56 HB2 0.00 -0.01 -0.01 -0.04 1.64 1.58 1m1pB1 LEU 56 HB3 -0.08 0.03 0.06 -0.04 1.64 1.61 1m1pB1 LEU 56 HG 0.10 -0.01 -0.16 -0.04 1.64 1.52 1m1pB1 LEU 56 HD13 -0.16 -0.00 -0.10 -0.04 0.93 0.63 1m1pB1 LEU 56 HD23 -0.03 0.06 -0.07 -0.04 0.89 0.81 1m1pB1 VAL 57 H -0.21 0.14 0.12 -0.55 8.24 7.74 1m1pB1 VAL 57 HA -0.87 0.24 0.85 -0.75 4.13 3.60 1m1pB1 VAL 57 HB -0.87 -0.09 0.17 -0.04 2.12 1.29 1m1pB1 VAL 57 HG13 -0.83 0.04 -0.03 -0.04 0.97 0.12 1m1pB1 VAL 57 HG23 -0.18 -0.03 -0.06 -0.04 0.95 0.64 1m1pB1 CYS 58 H 0.04 0.20 0.14 -0.55 8.50 8.32 1m1pB1 CYS 58 HA 0.13 0.11 0.29 -0.75 4.58 4.37 1m1pB1 CYS 58 HB2 0.17 -0.01 0.11 -0.04 2.97 3.20 1m1pB1 CYS 58 HB3 0.18 0.05 0.06 -0.04 2.97 3.23 1m1pB1 ALA 59 H 0.02 0.05 -0.18 -0.55 8.40 7.75 1m1pB1 ALA 59 HA 0.07 0.38 0.38 -0.75 4.34 4.41 1m1pB1 ALA 59 HB3 0.04 -0.01 0.05 -0.04 1.41 1.45 1m1pB1 ASP 60 H -0.06 0.38 -0.52 -0.55 8.40 7.65 1m1pB1 ASP 60 HA -0.05 0.09 0.48 -0.75 4.63 4.40 1m1pB1 ASP 60 HB2 -0.09 0.13 0.06 -0.04 2.71 2.76 1m1pB1 ASP 60 HB3 -0.08 0.03 0.05 -0.04 2.70 2.66 1m1pB1 CYS 61 H -0.07 0.30 -0.21 -0.55 8.50 7.97 1m1pB1 CYS 61 HA -0.14 0.20 0.89 -0.75 4.58 4.78 1m1pB1 CYS 61 HB2 -0.29 0.02 0.09 -0.04 2.97 2.75 1m1pB1 CYS 61 HB3 -0.37 -0.04 -0.03 -0.04 2.97 2.48 1m1pB1 HIS 62 H -0.01 0.54 0.17 -0.55 8.41 8.57 1m1pB1 HIS 62 HA -0.01 0.15 0.70 -0.75 4.63 4.71 1m1pB1 HIS 62 HB2 0.01 -0.04 0.07 -0.04 3.26 3.26 1m1pB1 HIS 62 HB3 0.01 -0.03 -0.02 -0.04 3.20 3.12 1m1pB1 HIS 62 HD2 0.03 -0.01 0.05 -0.04 6.97 6.99 1m1pB1 HIS 62 HE1 0.02 0.01 -0.02 -0.04 7.75 7.72 1m1pB1 ALA 63 H 0.04 0.33 -0.00 -0.55 8.40 8.22 1m1pB1 ALA 63 HA 0.07 0.14 0.77 -0.75 4.34 4.56 1m1pB1 ALA 63 HB3 0.04 0.03 0.09 -0.04 1.41 1.53 1m1pB1 VAL 64 H 0.08 0.29 0.08 -0.55 8.24 8.14 1m1pB1 VAL 64 HA 0.05 0.12 0.01 -0.75 4.13 3.55 1m1pB1 VAL 64 HB -0.04 -0.07 -0.08 -0.04 2.12 1.89 1m1pB1 VAL 64 HG13 -0.01 0.07 -0.08 -0.04 0.97 0.91 1m1pB1 VAL 64 HG23 -0.04 0.02 -0.03 -0.04 0.95 0.86 1m1pB1 HIS 65 H 0.20 0.11 -0.18 -0.55 8.41 8.00 1m1pB1 HIS 65 HA 0.06 0.04 0.67 -0.75 4.63 4.64 1m1pB1 HIS 65 HB2 0.05 0.00 0.01 -0.04 3.26 3.28 1m1pB1 HIS 65 HB3 0.04 0.08 0.07 -0.04 3.20 3.35 1m1pB1 HIS 65 HD2 0.09 -0.04 -0.02 -0.04 6.97 6.96 1m1pB1 HIS 65 HE1 0.10 0.05 -0.04 -0.04 7.75 7.81 1m1pB1 ASP 66 H 0.10 0.23 -0.26 -0.55 8.40 7.91 1m1pB1 ASP 66 HA 0.06 0.22 0.89 -0.75 4.63 5.04 1m1pB1 ASP 66 HB2 0.05 0.02 0.05 -0.04 2.71 2.79 1m1pB1 ASP 66 HB3 0.04 0.02 0.01 -0.04 2.70 2.72 1m1pB1 MET 67 H 0.05 0.29 0.10 -0.55 8.47 8.37 1m1pB1 MET 67 HA 0.02 0.15 0.78 -0.75 4.52 4.72 1m1pB1 MET 67 HB2 0.06 -0.07 0.01 -0.04 2.15 2.11 1m1pB1 MET 67 HB3 0.04 0.14 0.00 -0.04 2.03 2.17 1m1pB1 MET 67 HG2 0.02 0.03 -0.05 -0.04 2.63 2.59 1m1pB1 MET 67 HG3 0.03 -0.06 -0.05 -0.04 2.56 2.44 1m1pB1 MET 67 HE3 -0.03 0.03 0.02 -0.04 2.10 2.08 1m1pB1 ASN 68 H 0.01 0.13 0.11 -0.55 8.53 8.23 1m1pB1 ASN 68 HA 0.01 0.16 0.65 -0.75 4.76 4.82 1m1pB1 ASN 68 HB2 -0.01 -0.02 -0.03 -0.04 2.88 2.79 1m1pB1 ASN 68 HB3 -0.01 0.04 -0.01 -0.04 2.79 2.78 1m1pB1 ASN 68 HD21 0.01 0.03 -0.03 -0.04 7.03 7.00 1m1pB1 ASN 68 HD22 0.00 -0.03 -0.01 -0.04 7.74 7.66 1m1pB1 VAL 69 H -0.05 0.54 0.16 -0.55 8.24 8.35 1m1pB1 VAL 69 HA -0.17 -0.00 0.53 -0.75 4.13 3.74 1m1pB1 VAL 69 HB -0.14 -0.01 0.09 -0.04 2.12 2.02 1m1pB1 VAL 69 HG13 -0.43 0.01 -0.04 -0.04 0.97 0.47 1m1pB1 VAL 69 HG23 -0.26 0.05 -0.03 -0.04 0.95 0.67 1m1pB1 GLY 70 H -0.12 0.12 0.13 -0.55 8.43 8.01 1m1pB1 GLY 70 HA2 -0.05 -0.01 0.30 -0.51 4.01 3.73 1m1pB1 GLY 70 HA3 -0.05 0.11 0.49 -0.51 4.01 4.04 1m1pB1 GLN 71 H -0.02 0.52 -0.39 -0.55 8.47 8.03 1m1pB1 GLN 71 HA -0.01 0.09 0.78 -0.75 4.36 4.47 1m1pB1 GLN 71 HB2 -0.00 -0.01 0.00 -0.04 2.15 2.10 1m1pB1 GLN 71 HB3 0.01 0.02 0.13 -0.04 2.02 2.13 1m1pB1 GLN 71 HG2 0.00 0.09 -0.28 -0.04 2.40 2.17 1m1pB1 GLN 71 HG3 -0.00 0.01 0.01 -0.04 2.39 2.36 1m1pB1 GLN 71 HE21 0.01 0.03 -0.02 -0.04 6.97 6.94 1m1pB1 GLN 71 HE22 -0.00 0.03 -0.07 -0.04 7.69 7.61 1m1pB1 LYS 72 H -0.00 0.15 0.12 -0.55 8.42 8.14 1m1pB1 LYS 72 HA 0.03 0.13 0.59 -0.75 4.32 4.31 1m1pB1 PRO 73 HA -0.07 0.04 0.52 -0.51 4.44 4.42 1m1pB1 PRO 73 HB2 -0.21 -0.04 -0.05 -0.04 2.28 1.94 1m1pB1 PRO 73 HB3 -0.19 0.17 0.10 -0.04 2.02 2.05 1m1pB1 PRO 73 HG2 -0.73 -0.04 -0.08 -0.04 2.03 1.14 1m1pB1 PRO 73 HG3 -0.29 0.10 -0.08 -0.04 2.03 1.72 1m1pB1 PRO 73 HD2 -0.07 0.02 0.17 -0.04 3.68 3.76 1m1pB1 PRO 73 HD3 0.02 0.24 0.23 -0.04 3.65 4.10 1m1pB1 THR 74 H -0.05 0.12 0.20 -0.55 8.28 8.00 1m1pB1 THR 74 HA -0.03 0.16 0.86 -0.75 4.39 4.63 1m1pB1 THR 74 HB -0.01 -0.15 0.23 -0.04 4.32 4.35 1m1pB1 THR 74 HG23 -0.02 0.04 -0.03 -0.04 1.22 1.18 1m1pB1 CYS 75 H -0.00 0.15 0.20 -0.55 8.50 8.30 1m1pB1 CYS 75 HA 0.03 0.25 0.59 -0.75 4.58 4.70 1m1pB1 CYS 75 HB2 0.04 0.18 -0.05 -0.04 2.97 3.11 1m1pB1 CYS 75 HB3 0.14 -0.01 -0.01 -0.04 2.97 3.06 1m1pB1 GLU 76 H 0.01 0.05 0.09 -0.55 8.60 8.20 1m1pB1 GLU 76 HA 0.03 0.32 0.35 -0.75 4.29 4.24 1m1pB1 GLU 76 HB2 0.01 0.08 0.14 -0.04 2.09 2.28 1m1pB1 GLU 76 HB3 0.01 -0.04 0.13 -0.04 1.99 2.05 1m1pB1 GLU 76 HG2 -0.00 0.08 -0.27 -0.04 2.34 2.10 1m1pB1 GLU 76 HG3 -0.00 0.03 -0.01 -0.04 2.34 2.32 1m1pB1 SER 77 H -0.02 0.07 -0.29 -0.55 8.46 7.68 1m1pB1 SER 77 HA -0.02 0.11 0.48 -0.75 4.49 4.30 1m1pB1 SER 77 HB2 -0.03 0.03 0.09 -0.04 3.95 4.00 1m1pB1 SER 77 HB3 -0.03 -0.05 0.06 -0.04 3.93 3.87 1m1pB1 CYS 78 H -0.05 0.18 -0.22 -0.55 8.50 7.86 1m1pB1 CYS 78 HA -0.11 0.26 1.05 -0.75 4.58 5.02 1m1pB1 CYS 78 HB2 -0.25 0.01 -0.00 -0.04 2.97 2.68 1m1pB1 CYS 78 HB3 -0.29 -0.01 0.01 -0.04 2.97 2.63 1m1pB1 HIS 79 H 0.00 0.40 0.21 -0.55 8.41 8.48 1m1pB1 HIS 79 HA 0.00 0.16 0.86 -0.75 4.63 4.90 1m1pB1 HIS 79 HB2 -0.00 0.03 0.04 -0.04 3.26 3.30 1m1pB1 HIS 79 HB3 0.00 -0.16 0.03 -0.04 3.20 3.02 1m1pB1 HIS 79 HD2 0.02 -0.00 -0.01 -0.04 6.97 6.93 1m1pB1 HIS 79 HE1 0.01 0.04 -0.05 -0.04 7.75 7.71 1m1pB1 ASP 80 H 0.08 0.18 0.14 -0.55 8.40 8.25 1m1pB1 ASP 80 HA 0.03 0.24 0.75 -0.75 4.63 4.89 1m1pB1 ASP 80 HB2 0.03 -0.00 0.04 -0.04 2.71 2.73 1m1pB1 ASP 80 HB3 0.01 0.02 0.11 -0.04 2.70 2.81 1m1pB1 ASP 81 H 0.07 0.03 -0.12 -0.55 8.40 7.83 1m1pB1 ASP 81 HA 0.01 0.27 0.60 -0.75 4.63 4.76 1m1pB1 ASP 81 HB2 0.00 0.07 0.14 -0.04 2.71 2.88 1m1pB1 ASP 81 HB3 0.02 0.01 0.05 -0.04 2.70 2.73 1m1pB1 GLY 82 H 0.03 0.13 -0.42 -0.55 8.43 7.62 1m1pB1 GLY 82 HA2 0.01 0.03 0.22 -0.51 4.01 3.76 1m1pB1 GLY 82 HA3 0.00 0.13 0.44 -0.51 4.01 4.07 1m1pB1 ARG 83 H -0.01 -0.06 -0.29 -0.55 8.46 7.55 1m1pB1 ARG 83 HA -0.02 0.09 0.33 -0.75 4.34 3.99 1m1pB1 ARG 83 HB2 -0.07 0.04 0.02 -0.04 1.90 1.86 1m1pB1 ARG 83 HB3 -0.07 0.04 -0.01 -0.04 1.80 1.72 1m1pB1 ARG 83 HG2 -0.05 -0.13 -0.06 -0.04 1.67 1.39 1m1pB1 ARG 83 HG3 -0.07 -0.02 -0.29 -0.04 1.67 1.24 1m1pB1 ARG 83 HD2 -0.66 0.03 -0.08 -0.04 3.22 2.47 1m1pB1 ARG 83 HD3 -0.26 0.07 -0.08 -0.04 3.22 2.91 1m1pB1 THR 84 H -0.02 0.14 0.21 -0.55 8.28 8.06 1m1pB1 THR 84 HA -0.02 0.19 0.73 -0.75 4.39 4.54 1m1pB1 THR 84 HB -0.01 -0.05 0.19 -0.04 4.32 4.41 1m1pB1 THR 84 HG23 -0.01 0.08 -0.10 -0.04 1.22 1.15 1m1pB1 SER 85 H -0.02 0.26 0.15 -0.55 8.46 8.30 1m1pB1 SER 85 HA -0.02 0.10 0.47 -0.75 4.49 4.30 1m1pB1 SER 85 HB2 0.01 0.02 0.04 -0.04 3.95 3.97 1m1pB1 SER 85 HB3 -0.02 0.10 0.10 -0.04 3.93 4.06 1m1pB1 ALA 86 H -0.01 0.09 -0.09 -0.55 8.40 7.85 1m1pB1 ALA 86 HA 0.00 0.25 0.41 -0.75 4.34 4.25 1m1pB1 ALA 86 HB3 -0.00 0.02 0.04 -0.04 1.41 1.42 1m1pB1 SER 87 H -0.01 0.00 -0.28 -0.55 8.46 7.62 1m1pB1 SER 87 HA -0.01 0.12 0.39 -0.75 4.49 4.24 1m1pB1 SER 87 HB2 -0.01 0.08 0.07 -0.04 3.95 4.05 1m1pB1 SER 87 HB3 -0.01 -0.01 0.09 -0.04 3.93 3.96 1m1pB1 VAL 88 H -0.01 0.30 -0.21 -0.55 8.24 7.76 1m1pB1 VAL 88 HA -0.02 0.15 0.55 -0.75 4.13 4.05 1m1pB1 VAL 88 HB -0.02 0.00 0.09 -0.04 2.12 2.16 1m1pB1 VAL 88 HG13 -0.01 -0.00 -0.24 -0.04 0.97 0.68 1m1pB1 VAL 88 HG23 -0.06 -0.02 -0.05 -0.04 0.95 0.79 1m1pB1 LEU 89 H 0.00 0.62 0.09 -0.55 8.37 8.53 1m1pB1 LEU 89 HA 0.02 -0.01 0.43 -0.75 4.35 4.03 1m1pB1 LEU 89 HB2 0.01 0.18 0.12 -0.04 1.64 1.91 1m1pB1 LEU 89 HB3 0.02 -0.06 -0.06 -0.04 1.64 1.49 1m1pB1 LEU 89 HG 0.03 0.01 0.06 -0.04 1.64 1.71 1m1pB1 LEU 89 HD13 0.04 0.00 -0.03 -0.04 0.93 0.91 1m1pB1 LEU 89 HD23 0.06 -0.02 0.05 -0.04 0.89 0.94 1m1pB1 LYS 90 H 0.00 0.35 -0.35 -0.55 8.42 7.87 1m1pB1 LYS 90 HA 0.00 0.08 0.28 -0.75 4.32 3.92 1m1pB1 LYS 90 HB2 0.00 0.15 0.06 -0.04 1.87 2.05 1m1pB1 LYS 90 HB3 0.00 -0.08 0.22 -0.04 1.79 1.89 1m1pB1 LYS 90 HG2 -0.00 -0.06 0.04 -0.04 1.46 1.40 1m1pB1 LYS 90 HG3 -0.00 0.16 -0.16 -0.04 1.46 1.42 1m1pB1 LYS 90 HD2 -0.00 0.02 -0.03 -0.04 1.69 1.63 1m1pB1 LYS 90 HD3 -0.00 -0.07 0.02 -0.04 1.68 1.59 1m1pB1 LYS 90 HE2 -0.00 -0.04 0.02 -0.04 2.99 2.92 1m1pB1 LYS 90 HE3 -0.01 0.10 0.01 -0.04 2.99 3.06 1m1pB1 LYS 91 H 0.01 0.19 -0.31 -0.55 8.42 7.76 1m1pB1 LYS 91 HA 0.01 0.15 0.18 -0.75 4.32 3.90