============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. TYR 20 0.840 14.584 10.833 5.311 -99.200 -91.000 TRP 40 1.040 -2.551 -2.935 0.411 -99.200 -91.000 TRP6 40 1.020 -2.398 -0.699 1.147 -99.200 -91.000 PHE 41 1.000 -3.974 -4.372 -7.425 -99.200 -91.000 TYR 55 0.840 6.278 -4.549 -2.126 -99.200 -91.000 HIS 64 0.900 -7.436 -3.580 4.756 -99.200 -91.000 TYR 79 0.840 4.136 1.418 -3.169 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x44A3 GLY 1 HA2 0.00 -0.04 0.22 -0.51 4.01 3.68 1x44A3 GLY 1 HA3 0.00 -0.05 0.17 -0.51 4.01 3.62 1x44A3 SER 2 H 0.00 0.24 0.16 -0.55 8.46 8.31 1x44A3 SER 2 HA 0.00 0.13 0.72 -0.75 4.49 4.59 1x44A3 SER 2 HB2 0.00 0.01 -0.22 -0.04 3.95 3.69 1x44A3 SER 2 HB3 0.00 -0.02 -0.05 -0.04 3.93 3.82 1x44A3 SER 3 H 0.00 0.22 0.21 -0.55 8.46 8.34 1x44A3 SER 3 HA 0.00 0.19 0.77 -0.75 4.49 4.69 1x44A3 SER 3 HB2 0.00 -0.07 0.08 -0.04 3.95 3.93 1x44A3 SER 3 HB3 0.00 0.09 -0.16 -0.04 3.93 3.82 1x44A3 GLY 4 H 0.00 0.18 0.05 -0.55 8.43 8.11 1x44A3 GLY 4 HA2 -0.00 -0.01 0.42 -0.51 4.01 3.91 1x44A3 GLY 4 HA3 0.00 0.10 0.41 -0.51 4.01 4.02 1x44A3 SER 5 H -0.00 0.18 0.03 -0.55 8.46 8.12 1x44A3 SER 5 HA -0.00 0.06 0.47 -0.75 4.49 4.27 1x44A3 SER 5 HB2 0.00 0.15 -0.22 -0.04 3.95 3.84 1x44A3 SER 5 HB3 0.00 -0.05 0.03 -0.04 3.93 3.87 1x44A3 SER 6 H -0.00 0.20 0.07 -0.55 8.46 8.18 1x44A3 SER 6 HA -0.00 0.14 0.97 -0.75 4.49 4.85 1x44A3 SER 6 HB2 -0.01 0.03 0.05 -0.04 3.95 3.99 1x44A3 SER 6 HB3 -0.00 -0.01 0.02 -0.04 3.93 3.89 1x44A3 GLY 7 H -0.01 0.16 0.01 -0.55 8.43 8.05 1x44A3 GLY 7 HA2 -0.01 0.01 0.17 -0.51 4.01 3.67 1x44A3 GLY 7 HA3 -0.01 0.14 0.26 -0.51 4.01 3.89 1x44A3 ILE 8 H -0.02 0.02 -0.02 -0.55 8.25 7.68 1x44A3 ILE 8 HA -0.01 0.24 0.87 -0.75 4.18 4.52 1x44A3 ILE 8 HB -0.03 -0.23 0.05 -0.04 1.89 1.63 1x44A3 ILE 8 HG12 0.00 0.10 -0.16 -0.04 1.49 1.39 1x44A3 ILE 8 HG13 -0.01 -0.02 -0.34 -0.04 1.21 0.80 1x44A3 ILE 8 HG23 -0.03 -0.03 -0.20 -0.04 0.93 0.64 1x44A3 ILE 8 HD13 0.00 -0.00 -0.08 -0.04 0.88 0.76 1x44A3 MET 9 H -0.02 0.16 0.13 -0.55 8.47 8.20 1x44A3 MET 9 HA -0.03 0.26 0.88 -0.75 4.52 4.87 1x44A3 MET 9 HB2 -0.01 -0.03 0.01 -0.04 2.15 2.07 1x44A3 MET 9 HB3 -0.02 0.06 0.02 -0.04 2.03 2.05 1x44A3 MET 9 HG2 -0.01 -0.04 -0.07 -0.04 2.63 2.47 1x44A3 MET 9 HG3 -0.01 0.02 -0.02 -0.04 2.56 2.51 1x44A3 MET 9 HE3 -0.02 -0.07 -0.27 -0.04 2.10 1.71 1x44A3 VAL 10 H -0.04 0.18 0.11 -0.55 8.24 7.94 1x44A3 VAL 10 HA -0.04 0.12 0.69 -0.75 4.13 4.15 1x44A3 VAL 10 HB -0.05 0.04 0.10 -0.04 2.12 2.17 1x44A3 VAL 10 HG13 -0.05 0.03 -0.29 -0.04 0.97 0.62 1x44A3 VAL 10 HG23 -0.11 -0.03 -0.21 -0.04 0.95 0.56 1x44A3 THR 11 H -0.01 0.20 0.05 -0.55 8.28 7.98 1x44A3 THR 11 HA -0.00 0.07 0.35 -0.75 4.39 4.06 1x44A3 THR 11 HB 0.01 0.01 -0.03 -0.04 4.32 4.26 1x44A3 THR 11 HG23 0.00 0.02 -0.20 -0.04 1.22 1.00 1x44A3 LYS 12 H 0.01 0.20 -0.05 -0.55 8.42 8.02 1x44A3 LYS 12 HA 0.01 0.21 0.91 -0.75 4.32 4.70 1x44A3 LYS 12 HB2 0.02 0.02 0.01 -0.04 1.87 1.88 1x44A3 LYS 12 HB3 0.03 -0.31 0.26 -0.04 1.79 1.73 1x44A3 LYS 12 HG2 0.03 0.14 -0.14 -0.04 1.46 1.46 1x44A3 LYS 12 HG3 0.02 0.05 0.00 -0.04 1.46 1.49 1x44A3 LYS 12 HD2 0.03 -0.01 -0.04 -0.04 1.69 1.62 1x44A3 LYS 12 HD3 0.04 -0.10 -0.11 -0.04 1.68 1.47 1x44A3 LYS 12 HE2 0.03 -0.04 -0.07 -0.04 2.99 2.87 1x44A3 LYS 12 HE3 0.04 0.09 -0.06 -0.04 2.99 3.02 1x44A3 GLN 13 H 0.00 0.23 0.02 -0.55 8.47 8.17 1x44A3 GLN 13 HA -0.01 -0.04 0.40 -0.75 4.36 3.95 1x44A3 GLN 13 HB2 0.00 0.03 0.09 -0.04 2.15 2.23 1x44A3 GLN 13 HB3 -0.00 -0.02 0.17 -0.04 2.02 2.12 1x44A3 GLN 13 HG2 -0.01 0.09 0.01 -0.04 2.40 2.44 1x44A3 GLN 13 HG3 -0.01 0.01 0.09 -0.04 2.39 2.44 1x44A3 GLN 13 HE21 -0.02 -0.00 0.10 -0.04 6.97 7.01 1x44A3 GLN 13 HE22 -0.03 0.11 0.18 -0.04 7.69 7.91 1x44A3 LEU 14 H 0.01 -0.04 0.15 -0.55 8.37 7.94 1x44A3 LEU 14 HA 0.07 0.17 0.44 -0.75 4.35 4.27 1x44A3 LEU 14 HB2 0.07 0.02 -0.22 -0.04 1.64 1.47 1x44A3 LEU 14 HB3 0.11 0.02 -0.06 -0.04 1.64 1.67 1x44A3 LEU 14 HG 0.00 -0.10 -0.01 -0.04 1.64 1.50 1x44A3 LEU 14 HD13 0.09 -0.03 -0.18 -0.04 0.93 0.77 1x44A3 LEU 14 HD23 0.24 0.04 -0.18 -0.04 0.89 0.95 1x44A3 GLU 15 H 0.06 0.17 0.20 -0.55 8.60 8.48 1x44A3 GLU 15 HA 0.03 0.15 1.00 -0.75 4.29 4.72 1x44A3 GLU 15 HB2 0.02 0.02 0.08 -0.04 2.09 2.17 1x44A3 GLU 15 HB3 0.02 0.06 0.01 -0.04 1.99 2.04 1x44A3 GLU 15 HG2 0.03 -0.01 0.14 -0.04 2.34 2.47 1x44A3 GLU 15 HG3 0.02 0.04 0.02 -0.04 2.34 2.39 1x44A3 ASP 16 H 0.03 0.12 0.19 -0.55 8.40 8.18 1x44A3 ASP 16 HA 0.04 -0.06 0.49 -0.75 4.63 4.35 1x44A3 ASP 16 HB2 0.03 -0.04 0.19 -0.04 2.71 2.84 1x44A3 ASP 16 HB3 0.02 -0.02 0.18 -0.04 2.70 2.83 1x44A3 THR 17 H 0.03 0.50 0.37 -0.55 8.28 8.63 1x44A3 THR 17 HA -0.01 0.17 0.97 -0.75 4.39 4.76 1x44A3 THR 17 HB -0.01 -0.08 0.05 -0.04 4.32 4.25 1x44A3 THR 17 HG23 -0.04 -0.03 -0.06 -0.04 1.22 1.05 1x44A3 THR 18 H -0.05 0.21 0.13 -0.55 8.28 8.02 1x44A3 THR 18 HA -0.05 0.22 1.12 -0.75 4.39 4.92 1x44A3 THR 18 HB -0.08 -0.02 0.17 -0.04 4.32 4.34 1x44A3 THR 18 HG23 -0.07 0.04 -0.09 -0.04 1.22 1.05 1x44A3 ALA 19 H -0.09 0.50 0.22 -0.55 8.40 8.49 1x44A3 ALA 19 HA -0.33 0.18 0.91 -0.75 4.34 4.35 1x44A3 ALA 19 HB3 -0.08 -0.02 -0.06 -0.04 1.41 1.22 1x44A3 TYR 20 H -0.09 0.09 0.17 -0.55 8.29 7.91 1x44A3 TYR 20 HA 0.01 0.21 1.03 -0.75 4.56 5.05 1x44A3 TYR 20 HB2 -0.00 -0.06 0.07 -0.04 3.06 3.03 1x44A3 TYR 20 HB3 0.00 0.00 0.17 -0.04 2.98 3.11 1x44A3 TYR 20 HD2 0.00 0.03 -0.14 -0.04 7.15 7.01 1x44A3 TYR 20 HE2 0.00 0.02 -0.10 -0.04 6.85 6.73 1x44A3 CYS 21 H 0.15 0.57 0.27 -0.55 8.50 8.95 1x44A3 CYS 21 HA 0.05 0.30 0.52 -0.75 4.58 4.70 1x44A3 CYS 21 HB2 0.06 0.00 -0.00 -0.04 2.97 2.99 1x44A3 CYS 21 HB3 0.04 -0.01 0.18 -0.04 2.97 3.15 1x44A3 GLY 22 H 0.03 0.60 0.02 -0.55 8.43 8.54 1x44A3 GLY 22 HA2 0.01 -0.06 0.25 -0.51 4.01 3.70 1x44A3 GLY 22 HA3 0.02 0.21 0.79 -0.51 4.01 4.51 1x44A3 GLU 23 H 0.06 0.38 -0.36 -0.55 8.60 8.14 1x44A3 GLU 23 HA 0.03 0.08 0.40 -0.75 4.29 4.05 1x44A3 GLU 23 HB2 0.07 0.11 0.20 -0.04 2.09 2.42 1x44A3 GLU 23 HB3 0.02 0.06 0.07 -0.04 1.99 2.10 1x44A3 GLU 23 HG2 0.15 0.04 -0.03 -0.04 2.34 2.46 1x44A3 GLU 23 HG3 0.29 -0.05 0.08 -0.04 2.34 2.62 1x44A3 ARG 24 H -0.00 0.14 0.19 -0.55 8.46 8.23 1x44A3 ARG 24 HA -0.04 0.28 0.95 -0.75 4.34 4.77 1x44A3 ARG 24 HB2 -0.03 0.01 0.08 -0.04 1.90 1.92 1x44A3 ARG 24 HB3 -0.02 -0.02 0.17 -0.04 1.80 1.88 1x44A3 ARG 24 HG2 -0.06 0.03 -0.48 -0.04 1.67 1.12 1x44A3 ARG 24 HG3 -0.06 -0.00 -0.13 -0.04 1.67 1.44 1x44A3 ARG 24 HD2 -0.03 0.01 -0.05 -0.04 3.22 3.11 1x44A3 ARG 24 HD3 -0.03 -0.02 -0.07 -0.04 3.22 3.06 1x44A3 VAL 25 H -0.07 0.39 0.24 -0.55 8.24 8.25 1x44A3 VAL 25 HA -0.07 0.13 0.75 -0.75 4.13 4.19 1x44A3 VAL 25 HB -0.12 0.00 0.06 -0.04 2.12 2.02 1x44A3 VAL 25 HG13 -0.12 0.00 -0.16 -0.04 0.97 0.65 1x44A3 VAL 25 HG23 -0.05 -0.01 -0.16 -0.04 0.95 0.69 1x44A3 GLU 26 H -0.07 0.21 0.09 -0.55 8.60 8.28 1x44A3 GLU 26 HA -0.12 0.25 0.80 -0.75 4.29 4.46 1x44A3 GLU 26 HB2 -0.05 0.01 0.05 -0.04 2.09 2.07 1x44A3 GLU 26 HB3 -0.05 -0.00 -0.11 -0.04 1.99 1.78 1x44A3 GLU 26 HG2 -0.08 0.02 -0.14 -0.04 2.34 2.10 1x44A3 GLU 26 HG3 -0.06 -0.01 -0.40 -0.04 2.34 1.83 1x44A3 LEU 27 H -0.18 0.52 0.07 -0.55 8.37 8.24 1x44A3 LEU 27 HA 0.02 0.16 0.87 -0.75 4.35 4.64 1x44A3 LEU 27 HB2 -0.09 -0.08 0.15 -0.04 1.64 1.58 1x44A3 LEU 27 HB3 0.18 0.04 -0.01 -0.04 1.64 1.80 1x44A3 LEU 27 HG -0.20 0.06 -0.10 -0.04 1.64 1.36 1x44A3 LEU 27 HD13 -0.12 -0.01 -0.07 -0.04 0.93 0.69 1x44A3 LEU 27 HD23 -0.02 0.01 -0.13 -0.04 0.89 0.71 1x44A3 GLU 28 H 0.06 0.21 0.19 -0.55 8.60 8.51 1x44A3 GLU 28 HA 0.15 0.36 1.01 -0.75 4.29 5.05 1x44A3 GLU 28 HB2 0.04 -0.02 -0.02 -0.04 2.09 2.04 1x44A3 GLU 28 HB3 0.06 -0.00 0.04 -0.04 1.99 2.04 1x44A3 GLU 28 HG2 0.09 0.01 0.01 -0.04 2.34 2.41 1x44A3 GLU 28 HG3 0.05 -0.01 -0.07 -0.04 2.34 2.27 1x44A3 CYS 29 H 0.19 0.50 0.34 -0.55 8.50 8.99 1x44A3 CYS 29 HA 0.08 0.21 0.60 -0.75 4.58 4.72 1x44A3 CYS 29 HB2 0.02 0.03 0.01 -0.04 2.97 2.99 1x44A3 CYS 29 HB3 0.10 0.08 -0.14 -0.04 2.97 2.97 1x44A3 GLU 30 H 0.04 0.36 0.29 -0.55 8.60 8.74 1x44A3 GLU 30 HA 0.09 0.29 1.24 -0.75 4.29 5.16 1x44A3 GLU 30 HB2 0.03 -0.07 0.13 -0.04 2.09 2.14 1x44A3 GLU 30 HB3 0.03 0.11 0.10 -0.04 1.99 2.19 1x44A3 GLU 30 HG2 0.05 0.09 -0.07 -0.04 2.34 2.38 1x44A3 GLU 30 HG3 0.05 -0.04 -0.17 -0.04 2.34 2.14 1x44A3 VAL 31 H 0.06 0.70 0.39 -0.55 8.24 8.83 1x44A3 VAL 31 HA -0.01 0.11 1.05 -0.75 4.13 4.53 1x44A3 VAL 31 HB -0.00 -0.21 0.08 -0.04 2.12 1.94 1x44A3 VAL 31 HG13 -0.08 -0.02 -0.35 -0.04 0.97 0.48 1x44A3 VAL 31 HG23 0.10 0.05 -0.06 -0.04 0.95 1.00 1x44A3 SER 32 H -0.00 0.15 0.23 -0.55 8.46 8.29 1x44A3 SER 32 HA 0.01 0.17 0.69 -0.75 4.49 4.61 1x44A3 SER 32 HB2 -0.00 0.06 0.18 -0.04 3.95 4.15 1x44A3 SER 32 HB3 -0.00 -0.24 0.22 -0.04 3.93 3.87 1x44A3 GLU 33 H 0.02 -0.03 -0.23 -0.55 8.60 7.81 1x44A3 GLU 33 HA 0.02 0.26 0.87 -0.75 4.29 4.68 1x44A3 GLU 33 HB2 0.02 -0.15 -0.05 -0.04 2.09 1.86 1x44A3 GLU 33 HB3 0.03 0.13 0.01 -0.04 1.99 2.12 1x44A3 GLU 33 HG2 0.01 0.04 -0.30 -0.04 2.34 2.05 1x44A3 GLU 33 HG3 0.01 -0.03 -0.12 -0.04 2.34 2.15 1x44A3 ASP 34 H 0.03 0.17 0.11 -0.55 8.40 8.16 1x44A3 ASP 34 HA 0.04 0.21 0.93 -0.75 4.63 5.06 1x44A3 ASP 34 HB2 0.01 0.02 0.02 -0.04 2.71 2.73 1x44A3 ASP 34 HB3 0.02 0.00 -0.07 -0.04 2.70 2.61 1x44A3 ASP 35 H 0.01 0.71 0.26 -0.55 8.40 8.83 1x44A3 ASP 35 HA -0.01 0.03 0.29 -0.75 4.63 4.18 1x44A3 ASP 35 HB2 0.02 0.03 -0.18 -0.04 2.71 2.53 1x44A3 ASP 35 HB3 0.01 0.02 0.19 -0.04 2.70 2.88 1x44A3 ALA 36 H 0.12 -0.04 -0.69 -0.55 8.40 7.24 1x44A3 ALA 36 HA 0.08 0.17 0.44 -0.75 4.34 4.28 1x44A3 ALA 36 HB3 0.12 -0.03 -0.20 -0.04 1.41 1.25 1x44A3 ASN 37 H 0.07 0.11 -0.02 -0.55 8.53 8.13 1x44A3 ASN 37 HA 0.23 0.21 0.85 -0.75 4.76 5.29 1x44A3 ASN 37 HB2 0.08 0.08 -0.08 -0.04 2.88 2.91 1x44A3 ASN 37 HB3 0.05 -0.05 0.14 -0.04 2.79 2.88 1x44A3 ASN 37 HD21 0.03 -0.05 0.02 -0.04 7.03 6.99 1x44A3 ASN 37 HD22 0.03 0.02 -0.05 -0.04 7.74 7.70 1x44A3 VAL 38 H -0.07 0.15 -0.14 -0.55 8.24 7.63 1x44A3 VAL 38 HA -0.19 0.10 0.49 -0.75 4.13 3.78 1x44A3 VAL 38 HB -0.53 -0.05 -0.17 -0.04 2.12 1.33 1x44A3 VAL 38 HG13 -1.05 -0.02 -0.25 -0.04 0.97 -0.39 1x44A3 VAL 38 HG23 -0.52 0.00 -0.32 -0.04 0.95 0.07 1x44A3 LYS 39 H -0.19 0.26 0.09 -0.55 8.42 8.03 1x44A3 LYS 39 HA -0.10 0.19 0.97 -0.75 4.32 4.62 1x44A3 LYS 39 HB2 0.13 0.27 0.28 -0.04 1.87 2.51 1x44A3 LYS 39 HB3 -0.28 -0.00 -0.00 -0.04 1.79 1.46 1x44A3 LYS 39 HG2 -0.01 0.05 -0.21 -0.04 1.46 1.25 1x44A3 LYS 39 HG3 0.07 -0.00 -0.02 -0.04 1.46 1.47 1x44A3 LYS 39 HD2 -0.26 -0.02 -0.01 -0.04 1.69 1.36 1x44A3 LYS 39 HD3 -0.11 0.04 0.04 -0.04 1.68 1.61 1x44A3 LYS 39 HE2 0.02 -0.00 -0.03 -0.04 2.99 2.94 1x44A3 LYS 39 HE3 0.06 -0.02 -0.02 -0.04 2.99 2.97 1x44A3 TRP 40 H 0.10 0.22 0.10 -0.55 7.97 7.85 1x44A3 TRP 40 HA -0.02 0.11 0.71 -0.75 4.62 4.67 1x44A3 TRP 40 HB2 -0.13 0.00 0.05 -0.04 3.23 3.11 1x44A3 TRP 40 HB3 -0.02 0.03 -0.12 -0.04 3.23 3.09 1x44A3 TRP 40 HD1 -0.05 0.10 -0.11 -0.04 7.22 7.11 1x44A3 TRP 40 HE1 0.08 0.01 -0.24 -0.04 10.20 10.01 1x44A3 TRP 40 HE3 0.05 0.03 -0.22 -0.04 7.59 7.42 1x44A3 TRP 40 HZ2 0.10 -0.06 -0.36 -0.04 7.44 7.08 1x44A3 TRP 40 HZ3 0.01 0.01 -0.17 -0.04 7.13 6.94 1x44A3 TRP 40 HH2 0.03 0.12 -0.29 -0.04 7.19 7.00 1x44A3 PHE 41 H 0.31 0.65 0.32 -0.55 8.34 9.07 1x44A3 PHE 41 HA 0.02 0.21 1.07 -0.75 4.62 5.16 1x44A3 PHE 41 HB2 -0.01 0.01 0.09 -0.04 3.15 3.20 1x44A3 PHE 41 HB3 -0.02 -0.03 -0.31 -0.04 3.06 2.66 1x44A3 PHE 41 HD2 -0.03 0.11 -0.28 -0.04 7.28 7.03 1x44A3 PHE 41 HE2 -0.04 -0.01 -0.04 -0.04 7.38 7.25 1x44A3 PHE 41 HZ -0.02 0.00 -0.06 -0.04 7.32 7.19 1x44A3 LYS 42 H 0.01 0.66 0.14 -0.55 8.42 8.68 1x44A3 LYS 42 HA -0.32 0.14 0.84 -0.75 4.32 4.23 1x44A3 LYS 42 HB2 -0.22 -0.03 -0.05 -0.04 1.87 1.53 1x44A3 LYS 42 HB3 -0.13 -0.00 0.11 -0.04 1.79 1.73 1x44A3 LYS 42 HG2 -0.44 0.01 -0.20 -0.04 1.46 0.79 1x44A3 LYS 42 HG3 -0.80 0.01 -0.09 -0.04 1.46 0.54 1x44A3 LYS 42 HD2 0.14 -0.03 -0.08 -0.04 1.69 1.68 1x44A3 LYS 42 HD3 -0.03 -0.03 -0.07 -0.04 1.68 1.51 1x44A3 LYS 42 HE2 0.04 -0.03 -0.12 -0.04 2.99 2.84 1x44A3 LYS 42 HE3 -0.11 -0.02 -0.15 -0.04 2.99 2.67 1x44A3 ASN 43 H -0.13 0.61 0.24 -0.55 8.53 8.70 1x44A3 ASN 43 HA -0.06 0.07 0.41 -0.75 4.76 4.42 1x44A3 ASN 43 HB2 -0.08 0.17 -0.30 -0.04 2.88 2.63 1x44A3 ASN 43 HB3 -0.04 0.00 0.30 -0.04 2.79 3.01 1x44A3 ASN 43 HD21 -0.04 0.05 0.00 -0.04 7.03 7.00 1x44A3 ASN 43 HD22 -0.04 0.02 0.08 -0.04 7.74 7.76 1x44A3 GLY 44 H 0.02 0.11 -0.40 -0.55 8.43 7.61 1x44A3 GLY 44 HA2 -0.05 0.01 0.23 -0.51 4.01 3.69 1x44A3 GLY 44 HA3 -0.02 0.20 0.71 -0.51 4.01 4.39 1x44A3 GLU 45 H 0.03 0.36 -0.65 -0.55 8.60 7.79 1x44A3 GLU 45 HA 0.08 0.10 0.57 -0.75 4.29 4.29 1x44A3 GLU 45 HB2 0.00 0.27 0.10 -0.04 2.09 2.42 1x44A3 GLU 45 HB3 0.02 0.02 -0.07 -0.04 1.99 1.92 1x44A3 GLU 45 HG2 0.02 0.01 -0.08 -0.04 2.34 2.25 1x44A3 GLU 45 HG3 0.01 0.01 -0.00 -0.04 2.34 2.32 1x44A3 GLU 46 H 0.11 0.14 0.15 -0.55 8.60 8.46 1x44A3 GLU 46 HA -0.13 0.13 0.66 -0.75 4.29 4.19 1x44A3 GLU 46 HB2 0.22 0.02 0.06 -0.04 2.09 2.35 1x44A3 GLU 46 HB3 0.06 -0.04 0.14 -0.04 1.99 2.11 1x44A3 GLU 46 HG2 -0.05 -0.01 -0.33 -0.04 2.34 1.90 1x44A3 GLU 46 HG3 -0.26 0.06 -0.01 -0.04 2.34 2.09 1x44A3 ILE 47 H -0.27 0.49 0.34 -0.55 8.25 8.26 1x44A3 ILE 47 HA -0.13 0.05 0.63 -0.75 4.18 3.97 1x44A3 ILE 47 HB -0.14 0.09 0.11 -0.04 1.89 1.91 1x44A3 ILE 47 HG12 -0.56 0.01 -0.11 -0.04 1.49 0.79 1x44A3 ILE 47 HG13 -0.18 -0.00 -0.11 -0.04 1.21 0.88 1x44A3 ILE 47 HG23 -0.23 -0.02 -0.22 -0.04 0.93 0.43 1x44A3 ILE 47 HD13 -0.30 -0.02 -0.23 -0.04 0.88 0.29 1x44A3 ILE 48 H 0.02 0.12 0.11 -0.55 8.25 7.95 1x44A3 ILE 48 HA 0.00 0.23 0.97 -0.75 4.18 4.63 1x44A3 ILE 48 HB 0.03 -0.06 0.23 -0.04 1.89 2.05 1x44A3 ILE 48 HG12 -0.00 0.01 -0.34 -0.04 1.49 1.12 1x44A3 ILE 48 HG13 0.02 -0.02 -0.02 -0.04 1.21 1.14 1x44A3 ILE 48 HG23 0.02 0.01 0.02 -0.04 0.93 0.94 1x44A3 ILE 48 HD13 -0.00 0.03 -0.09 -0.04 0.88 0.77 1x44A3 PRO 49 HA 0.07 0.14 0.45 -0.51 4.44 4.59 1x44A3 PRO 49 HB2 0.01 0.01 0.12 -0.04 2.28 2.38 1x44A3 PRO 49 HB3 0.03 -0.02 -0.16 -0.04 2.02 1.83 1x44A3 PRO 49 HG2 0.02 0.06 0.00 -0.04 2.03 2.07 1x44A3 PRO 49 HG3 0.02 -0.04 0.03 -0.04 2.03 1.99 1x44A3 PRO 49 HD2 0.01 0.15 0.21 -0.04 3.68 4.02 1x44A3 PRO 49 HD3 0.01 0.11 -0.22 -0.04 3.65 3.50 1x44A3 GLY 50 H 0.01 0.40 0.20 -0.55 8.43 8.50 1x44A3 GLY 50 HA2 0.01 0.06 0.31 -0.51 4.01 3.87 1x44A3 GLY 50 HA3 0.01 0.07 0.59 -0.51 4.01 4.17 1x44A3 PRO 51 HA -0.01 0.12 0.45 -0.51 4.44 4.49 1x44A3 PRO 51 HB2 -0.00 0.05 -0.00 -0.04 2.28 2.29 1x44A3 PRO 51 HB3 -0.00 0.03 0.12 -0.04 2.02 2.12 1x44A3 PRO 51 HG2 0.00 0.01 0.10 -0.04 2.03 2.09 1x44A3 PRO 51 HG3 0.00 0.06 0.09 -0.04 2.03 2.14 1x44A3 PRO 51 HD2 0.00 0.11 0.26 -0.04 3.68 4.02 1x44A3 PRO 51 HD3 0.00 0.15 0.20 -0.04 3.65 3.96 1x44A3 LYS 52 H -0.00 -0.03 -0.12 -0.55 8.42 7.72 1x44A3 LYS 52 HA -0.01 0.22 0.85 -0.75 4.32 4.63 1x44A3 LYS 52 HB2 0.00 -0.06 0.07 -0.04 1.87 1.84 1x44A3 LYS 52 HB3 -0.00 0.01 -0.04 -0.04 1.79 1.72 1x44A3 LYS 52 HG2 -0.01 0.07 -0.04 -0.04 1.46 1.45 1x44A3 LYS 52 HG3 -0.00 -0.05 -0.09 -0.04 1.46 1.27 1x44A3 LYS 52 HD2 0.00 -0.01 -0.01 -0.04 1.69 1.62 1x44A3 LYS 52 HD3 -0.00 0.01 -0.02 -0.04 1.68 1.63 1x44A3 LYS 52 HE2 -0.00 -0.01 -0.01 -0.04 2.99 2.93 1x44A3 LYS 52 HE3 -0.00 0.02 -0.02 -0.04 2.99 2.95 1x44A3 SER 53 H 0.00 -0.14 -0.13 -0.55 8.46 7.64 1x44A3 SER 53 HA 0.00 0.00 0.30 -0.75 4.49 4.04 1x44A3 SER 53 HB2 0.02 -0.06 -0.03 -0.04 3.95 3.84 1x44A3 SER 53 HB3 0.07 -0.10 0.15 -0.04 3.93 4.00 1x44A3 ARG 54 H -0.06 0.02 0.17 -0.55 8.46 8.04 1x44A3 ARG 54 HA -0.13 0.24 0.73 -0.75 4.34 4.43 1x44A3 ARG 54 HB2 -0.37 -0.08 0.15 -0.04 1.90 1.55 1x44A3 ARG 54 HB3 -0.42 0.00 0.01 -0.04 1.80 1.36 1x44A3 ARG 54 HG2 -0.12 0.07 0.07 -0.04 1.67 1.65 1x44A3 ARG 54 HG3 -0.10 -0.02 0.01 -0.04 1.67 1.51 1x44A3 ARG 54 HD2 -0.20 0.04 0.04 -0.04 3.22 3.06 1x44A3 ARG 54 HD3 -0.09 0.02 0.05 -0.04 3.22 3.15 1x44A3 TYR 55 H -0.05 -0.04 0.04 -0.55 8.29 7.69 1x44A3 TYR 55 HA -0.09 0.27 0.68 -0.75 4.56 4.66 1x44A3 TYR 55 HB2 -0.04 -0.06 -0.06 -0.04 3.06 2.86 1x44A3 TYR 55 HB3 -0.10 0.02 -0.07 -0.04 2.98 2.79 1x44A3 TYR 55 HD2 -0.02 0.02 -0.06 -0.04 7.15 7.05 1x44A3 TYR 55 HE2 0.12 0.03 -0.06 -0.04 6.85 6.90 1x44A3 ARG 56 H -0.05 0.45 0.17 -0.55 8.46 8.48 1x44A3 ARG 56 HA -0.03 0.08 0.85 -0.75 4.34 4.50 1x44A3 ARG 56 HB2 -0.07 -0.07 0.13 -0.04 1.90 1.85 1x44A3 ARG 56 HB3 -0.04 0.02 -0.02 -0.04 1.80 1.71 1x44A3 ARG 56 HG2 -0.04 0.12 -0.24 -0.04 1.67 1.48 1x44A3 ARG 56 HG3 -0.05 -0.03 -0.77 -0.04 1.67 0.79 1x44A3 ARG 56 HD2 -0.05 0.09 -0.10 -0.04 3.22 3.11 1x44A3 ARG 56 HD3 -0.07 -0.08 -0.08 -0.04 3.22 2.95 1x44A3 ILE 57 H -0.05 0.17 0.04 -0.55 8.25 7.86 1x44A3 ILE 57 HA -0.27 0.16 0.76 -0.75 4.18 4.07 1x44A3 ILE 57 HB 0.05 0.02 0.15 -0.04 1.89 2.07 1x44A3 ILE 57 HG12 -0.73 -0.02 -0.09 -0.04 1.49 0.61 1x44A3 ILE 57 HG13 -0.18 -0.09 -0.12 -0.04 1.21 0.78 1x44A3 ILE 57 HG23 0.35 0.01 -0.22 -0.04 0.93 1.03 1x44A3 ILE 57 HD13 0.19 0.02 0.01 -0.04 0.88 1.06 1x44A3 ARG 58 H -0.09 0.71 0.41 -0.55 8.46 8.94 1x44A3 ARG 58 HA -0.02 0.16 0.91 -0.75 4.34 4.64 1x44A3 ARG 58 HB2 -0.04 0.02 -0.03 -0.04 1.90 1.81 1x44A3 ARG 58 HB3 -0.05 0.05 0.15 -0.04 1.80 1.91 1x44A3 ARG 58 HG2 -0.04 -0.05 -0.48 -0.04 1.67 1.07 1x44A3 ARG 58 HG3 -0.03 0.02 -0.04 -0.04 1.67 1.58 1x44A3 ARG 58 HD2 -0.03 -0.00 -0.10 -0.04 3.22 3.05 1x44A3 ARG 58 HD3 -0.03 0.02 -0.06 -0.04 3.22 3.10 1x44A3 VAL 59 H -0.05 0.22 0.15 -0.55 8.24 8.02 1x44A3 VAL 59 HA -0.30 0.16 1.02 -0.75 4.13 4.25 1x44A3 VAL 59 HB -0.30 0.02 -0.09 -0.04 2.12 1.71 1x44A3 VAL 59 HG13 -0.05 0.01 0.09 -0.04 0.97 0.97 1x44A3 VAL 59 HG23 -0.42 -0.02 -0.26 -0.04 0.95 0.20 1x44A3 GLU 60 H -0.12 0.78 0.25 -0.55 8.60 8.97 1x44A3 GLU 60 HA -0.04 0.15 0.99 -0.75 4.29 4.63 1x44A3 GLU 60 HB2 -0.02 0.05 0.07 -0.04 2.09 2.15 1x44A3 GLU 60 HB3 -0.01 -0.03 0.01 -0.04 1.99 1.91 1x44A3 GLU 60 HG2 -0.03 0.04 -0.28 -0.04 2.34 2.03 1x44A3 GLU 60 HG3 -0.02 -0.00 -0.09 -0.04 2.34 2.19 1x44A3 GLY 61 H -0.03 0.21 0.11 -0.55 8.43 8.18 1x44A3 GLY 61 HA2 -0.01 0.06 0.41 -0.51 4.01 3.96 1x44A3 GLY 61 HA3 -0.00 0.05 0.49 -0.51 4.01 4.04 1x44A3 LYS 62 H 0.01 0.22 0.33 -0.55 8.42 8.43 1x44A3 LYS 62 HA 0.04 0.13 1.00 -0.75 4.32 4.74 1x44A3 LYS 62 HB2 0.03 0.00 0.12 -0.04 1.87 1.98 1x44A3 LYS 62 HB3 0.04 0.16 0.17 -0.04 1.79 2.11 1x44A3 LYS 62 HG2 0.02 -0.02 -0.22 -0.04 1.46 1.20 1x44A3 LYS 62 HG3 0.02 -0.13 -0.19 -0.04 1.46 1.12 1x44A3 LYS 62 HD2 0.01 -0.01 -0.07 -0.04 1.69 1.58 1x44A3 LYS 62 HD3 0.02 0.01 -0.03 -0.04 1.68 1.64 1x44A3 LYS 62 HE2 0.02 0.08 -0.12 -0.04 2.99 2.93 1x44A3 LYS 62 HE3 0.02 -0.07 -0.34 -0.04 2.99 2.56 1x44A3 LYS 63 H 0.01 0.54 0.04 -0.55 8.42 8.46 1x44A3 LYS 63 HA 0.15 0.16 1.19 -0.75 4.32 5.07 1x44A3 LYS 63 HB2 0.09 0.13 0.06 -0.04 1.87 2.11 1x44A3 LYS 63 HB3 0.05 -0.11 -0.06 -0.04 1.79 1.63 1x44A3 LYS 63 HG2 0.02 0.11 0.15 -0.04 1.46 1.70 1x44A3 LYS 63 HG3 0.04 -0.04 -0.24 -0.04 1.46 1.18 1x44A3 LYS 63 HD2 0.03 -0.03 -0.07 -0.04 1.69 1.57 1x44A3 LYS 63 HD3 0.05 -0.00 -0.09 -0.04 1.68 1.60 1x44A3 LYS 63 HE2 0.03 0.00 -0.06 -0.04 2.99 2.92 1x44A3 LYS 63 HE3 0.03 -0.02 -0.05 -0.04 2.99 2.91 1x44A3 HIS 64 H 0.32 0.53 0.29 -0.55 8.41 9.00 1x44A3 HIS 64 HA 0.15 0.21 1.07 -0.75 4.63 5.30 1x44A3 HIS 64 HB2 0.34 -0.05 -0.04 -0.04 3.26 3.47 1x44A3 HIS 64 HB3 0.59 0.04 -0.08 -0.04 3.20 3.70 1x44A3 HIS 64 HD2 0.31 0.07 -0.20 -0.04 6.97 7.10 1x44A3 HIS 64 HE1 0.04 -0.11 -0.38 -0.04 7.75 7.26 1x44A3 ILE 65 H 0.13 0.80 0.35 -0.55 8.25 8.98 1x44A3 ILE 65 HA 0.04 0.41 0.99 -0.75 4.18 4.86 1x44A3 ILE 65 HB -0.03 -0.02 0.08 -0.04 1.89 1.88 1x44A3 ILE 65 HG12 0.00 -0.01 -0.16 -0.04 1.49 1.28 1x44A3 ILE 65 HG13 0.06 0.10 -0.22 -0.04 1.21 1.10 1x44A3 ILE 65 HG23 -0.08 -0.02 -0.29 -0.04 0.93 0.49 1x44A3 ILE 65 HD13 0.02 -0.02 -0.34 -0.04 0.88 0.50 1x44A3 LEU 66 H -0.41 0.63 0.19 -0.55 8.37 8.24 1x44A3 LEU 66 HA -0.64 0.21 0.95 -0.75 4.35 4.11 1x44A3 LEU 66 HB2 -3.05 -0.03 -0.07 -0.04 1.64 -1.55 1x44A3 LEU 66 HB3 -1.04 -0.04 0.16 -0.04 1.64 0.68 1x44A3 LEU 66 HG -0.44 0.08 -0.33 -0.04 1.64 0.91 1x44A3 LEU 66 HD13 -0.72 -0.00 -0.17 -0.04 0.93 -0.00 1x44A3 LEU 66 HD23 -0.24 -0.01 -0.15 -0.04 0.89 0.45 1x44A3 ILE 67 H -0.23 0.47 0.22 -0.55 8.25 8.16 1x44A3 ILE 67 HA -0.15 0.37 0.88 -0.75 4.18 4.52 1x44A3 ILE 67 HB -0.11 -0.03 0.03 -0.04 1.89 1.73 1x44A3 ILE 67 HG12 -0.09 0.06 -0.04 -0.04 1.49 1.39 1x44A3 ILE 67 HG13 -0.07 -0.01 -0.08 -0.04 1.21 1.00 1x44A3 ILE 67 HG23 -0.10 0.03 0.07 -0.04 0.93 0.89 1x44A3 ILE 67 HD13 -0.08 -0.02 -0.43 -0.04 0.88 0.31 1x44A3 ILE 68 H -0.11 0.44 0.21 -0.55 8.25 8.24 1x44A3 ILE 68 HA -0.14 0.21 0.85 -0.75 4.18 4.34 1x44A3 ILE 68 HB -0.09 -0.14 0.10 -0.04 1.89 1.72 1x44A3 ILE 68 HG12 0.07 0.03 -0.30 -0.04 1.49 1.24 1x44A3 ILE 68 HG13 -0.17 0.05 -0.51 -0.04 1.21 0.54 1x44A3 ILE 68 HG23 -0.10 0.02 -0.24 -0.04 0.93 0.56 1x44A3 ILE 68 HD13 -0.34 -0.01 -0.14 -0.04 0.88 0.34 1x44A3 GLU 69 H -0.14 0.39 0.05 -0.55 8.60 8.35 1x44A3 GLU 69 HA -0.07 -0.03 0.50 -0.75 4.29 3.94 1x44A3 GLU 69 HB2 -0.10 0.12 0.23 -0.04 2.09 2.30 1x44A3 GLU 69 HB3 -0.07 0.01 0.06 -0.04 1.99 1.95 1x44A3 GLU 69 HG2 -0.05 -0.03 0.02 -0.04 2.34 2.24 1x44A3 GLU 69 HG3 -0.07 -0.04 -0.01 -0.04 2.34 2.18 1x44A3 GLY 70 H -0.05 0.17 0.17 -0.55 8.43 8.18 1x44A3 GLY 70 HA2 -0.02 0.22 0.37 -0.51 4.01 4.07 1x44A3 GLY 70 HA3 -0.04 0.07 0.61 -0.51 4.01 4.14 1x44A3 ALA 71 H -0.01 0.57 -0.05 -0.55 8.40 8.37 1x44A3 ALA 71 HA 0.01 0.11 0.65 -0.75 4.34 4.36 1x44A3 ALA 71 HB3 0.00 0.02 0.01 -0.04 1.41 1.39 1x44A3 THR 72 H 0.02 0.32 0.09 -0.55 8.28 8.16 1x44A3 THR 72 HA 0.03 0.10 0.56 -0.75 4.39 4.32 1x44A3 THR 72 HB 0.02 -0.11 0.16 -0.04 4.32 4.35 1x44A3 THR 72 HG23 0.01 0.06 -0.06 -0.04 1.22 1.18 1x44A3 LYS 73 H 0.03 0.18 0.13 -0.55 8.42 8.20 1x44A3 LYS 73 HA 0.04 0.13 0.36 -0.75 4.32 4.09 1x44A3 LYS 73 HB2 0.03 -0.05 0.13 -0.04 1.87 1.94 1x44A3 LYS 73 HB3 0.03 0.09 0.01 -0.04 1.79 1.87 1x44A3 LYS 73 HG2 0.03 0.04 0.04 -0.04 1.46 1.52 1x44A3 LYS 73 HG3 0.03 0.09 0.04 -0.04 1.46 1.58 1x44A3 LYS 73 HD2 0.03 -0.12 0.05 -0.04 1.69 1.61 1x44A3 LYS 73 HD3 0.02 0.02 0.05 -0.04 1.68 1.73 1x44A3 LYS 73 HE2 0.03 0.04 -0.01 -0.04 2.99 3.01 1x44A3 LYS 73 HE3 0.04 -0.03 -0.11 -0.04 2.99 2.84 1x44A3 ALA 74 H 0.03 -0.01 -0.29 -0.55 8.40 7.58 1x44A3 ALA 74 HA 0.04 0.17 0.42 -0.75 4.34 4.22 1x44A3 ALA 74 HB3 0.04 0.01 -0.01 -0.04 1.41 1.41 1x44A3 ASP 75 H 0.06 -0.01 -0.38 -0.55 8.40 7.52 1x44A3 ASP 75 HA 0.18 0.04 0.26 -0.75 4.63 4.36 1x44A3 ASP 75 HB2 0.07 0.12 0.03 -0.04 2.71 2.89 1x44A3 ASP 75 HB3 0.14 -0.00 -0.10 -0.04 2.70 2.70 1x44A3 ALA 76 H 0.08 0.19 -0.68 -0.55 8.40 7.44 1x44A3 ALA 76 HA 0.15 -0.01 0.32 -0.75 4.34 4.05 1x44A3 ALA 76 HB3 0.06 -0.02 0.16 -0.04 1.41 1.57 1x44A3 ALA 77 H 0.24 0.27 0.44 -0.55 8.40 8.80 1x44A3 ALA 77 HA -0.01 0.13 0.75 -0.75 4.34 4.46 1x44A3 ALA 77 HB3 -0.17 0.02 -0.11 -0.04 1.41 1.11 1x44A3 GLU 78 H -0.07 0.16 0.17 -0.55 8.60 8.32 1x44A3 GLU 78 HA 0.07 0.30 0.83 -0.75 4.29 4.73 1x44A3 GLU 78 HB2 0.01 0.01 0.13 -0.04 2.09 2.20 1x44A3 GLU 78 HB3 -0.03 -0.06 0.26 -0.04 1.99 2.13 1x44A3 GLU 78 HG2 0.02 -0.08 -0.19 -0.04 2.34 2.05 1x44A3 GLU 78 HG3 0.04 0.12 -0.06 -0.04 2.34 2.40 1x44A3 TYR 79 H 0.29 0.33 0.33 -0.55 8.29 8.69 1x44A3 TYR 79 HA 0.11 0.22 0.90 -0.75 4.56 5.03 1x44A3 TYR 79 HB2 0.15 -0.05 0.15 -0.04 3.06 3.27 1x44A3 TYR 79 HB3 0.26 -0.02 -0.05 -0.04 2.98 3.13 1x44A3 TYR 79 HD2 0.07 0.03 -0.03 -0.04 7.15 7.19 1x44A3 TYR 79 HE2 0.03 0.01 0.01 -0.04 6.85 6.86 1x44A3 SER 80 H 0.16 0.57 0.45 -0.55 8.46 9.09 1x44A3 SER 80 HA 0.07 0.13 1.13 -0.75 4.49 5.07 1x44A3 SER 80 HB2 0.04 -0.08 0.16 -0.04 3.95 4.03 1x44A3 SER 80 HB3 -0.01 0.18 0.20 -0.04 3.93 4.26 1x44A3 VAL 81 H -0.09 0.25 0.26 -0.55 8.24 8.11 1x44A3 VAL 81 HA -0.12 0.35 1.02 -0.75 4.13 4.63 1x44A3 VAL 81 HB -0.87 -0.05 -0.12 -0.04 2.12 1.03 1x44A3 VAL 81 HG13 -1.34 -0.01 -0.24 -0.04 0.97 -0.66 1x44A3 VAL 81 HG23 -0.33 -0.06 -0.16 -0.04 0.95 0.36 1x44A3 MET 82 H -0.08 0.44 0.29 -0.55 8.47 8.57 1x44A3 MET 82 HA -0.07 0.21 1.04 -0.75 4.52 4.94 1x44A3 MET 82 HB2 0.01 0.01 -0.14 -0.04 2.15 2.00 1x44A3 MET 82 HB3 0.24 -0.04 0.16 -0.04 2.03 2.35 1x44A3 MET 82 HG2 -0.05 0.13 0.06 -0.04 2.63 2.73 1x44A3 MET 82 HG3 -0.13 -0.02 0.08 -0.04 2.56 2.45 1x44A3 MET 82 HE3 0.08 0.00 -0.06 -0.04 2.10 2.09 1x44A3 THR 83 H -0.09 0.71 0.25 -0.55 8.28 8.60 1x44A3 THR 83 HA -0.08 0.22 0.84 -0.75 4.39 4.61 1x44A3 THR 83 HB -0.08 -0.15 0.10 -0.04 4.32 4.15 1x44A3 THR 83 HG23 -0.20 -0.00 -0.23 -0.04 1.22 0.75 1x44A3 THR 84 H -0.04 0.12 0.14 -0.55 8.28 7.95 1x44A3 THR 84 HA -0.01 0.18 0.43 -0.75 4.39 4.23 1x44A3 THR 84 HB -0.01 0.06 0.11 -0.04 4.32 4.44 1x44A3 THR 84 HG23 -0.00 0.03 0.06 -0.04 1.22 1.26 1x44A3 GLY 85 H -0.04 0.02 -0.30 -0.55 8.43 7.57 1x44A3 GLY 85 HA2 -0.03 0.22 0.56 -0.51 4.01 4.25 1x44A3 GLY 85 HA3 -0.02 -0.08 0.36 -0.51 4.01 3.76 1x44A3 GLY 86 H -0.05 0.29 0.03 -0.55 8.43 8.16 1x44A3 GLY 86 HA2 -0.05 0.12 0.54 -0.51 4.01 4.11 1x44A3 GLY 86 HA3 -0.06 -0.00 0.44 -0.51 4.01 3.88 1x44A3 GLN 87 H -0.06 0.26 0.24 -0.55 8.47 8.37 1x44A3 GLN 87 HA -0.10 0.18 0.73 -0.75 4.36 4.42 1x44A3 GLN 87 HB2 -0.08 0.13 0.16 -0.04 2.15 2.32 1x44A3 GLN 87 HB3 -0.08 0.04 -0.11 -0.04 2.02 1.83 1x44A3 GLN 87 HG2 -0.05 -0.05 -0.04 -0.04 2.40 2.22 1x44A3 GLN 87 HG3 -0.05 -0.01 -0.04 -0.04 2.39 2.24 1x44A3 GLN 87 HE21 -0.04 -0.03 -0.17 -0.04 6.97 6.69 1x44A3 GLN 87 HE22 -0.05 0.00 -0.07 -0.04 7.69 7.52 1x44A3 SER 88 H -0.10 0.52 0.35 -0.55 8.46 8.68 1x44A3 SER 88 HA -0.04 0.22 0.89 -0.75 4.49 4.81 1x44A3 SER 88 HB2 -0.09 0.03 -0.14 -0.04 3.95 3.71 1x44A3 SER 88 HB3 -0.11 -0.04 0.03 -0.04 3.93 3.76 1x44A3 SER 89 H -0.00 0.26 0.25 -0.55 8.46 8.42 1x44A3 SER 89 HA 0.05 0.20 0.80 -0.75 4.49 4.78 1x44A3 SER 89 HB2 0.02 0.02 -0.07 -0.04 3.95 3.89 1x44A3 SER 89 HB3 0.00 0.06 -0.13 -0.04 3.93 3.82 1x44A3 ALA 90 H 0.11 0.38 0.11 -0.55 8.40 8.46 1x44A3 ALA 90 HA 0.06 0.18 0.69 -0.75 4.34 4.51 1x44A3 ALA 90 HB3 0.12 0.03 -0.20 -0.04 1.41 1.32 1x44A3 LYS 91 H 0.07 0.15 0.08 -0.55 8.42 8.16 1x44A3 LYS 91 HA 0.09 0.17 0.92 -0.75 4.32 4.75 1x44A3 LYS 91 HB2 0.04 -0.04 0.14 -0.04 1.87 1.96 1x44A3 LYS 91 HB3 0.04 0.07 -0.08 -0.04 1.79 1.78 1x44A3 LYS 91 HG2 0.04 0.05 -0.12 -0.04 1.46 1.38 1x44A3 LYS 91 HG3 0.03 -0.03 -0.18 -0.04 1.46 1.24 1x44A3 LYS 91 HD2 0.02 -0.01 -0.04 -0.04 1.69 1.62 1x44A3 LYS 91 HD3 0.02 0.03 -0.07 -0.04 1.68 1.63 1x44A3 LYS 91 HE2 0.01 0.01 -0.05 -0.04 2.99 2.92 1x44A3 LYS 91 HE3 0.02 -0.01 -0.08 -0.04 2.99 2.88 1x44A3 LEU 92 H 0.15 0.33 0.07 -0.55 8.37 8.37 1x44A3 LEU 92 HA 0.06 0.36 1.08 -0.75 4.35 5.09 1x44A3 LEU 92 HB2 0.13 -0.05 -0.00 -0.04 1.64 1.68 1x44A3 LEU 92 HB3 0.28 0.03 0.22 -0.04 1.64 2.13 1x44A3 LEU 92 HG 0.06 0.01 -0.37 -0.04 1.64 1.29 1x44A3 LEU 92 HD13 -0.02 0.04 -0.11 -0.04 0.93 0.80 1x44A3 LEU 92 HD23 0.02 0.01 -0.15 -0.04 0.89 0.74 1x44A3 SER 93 H 0.02 0.59 0.37 -0.55 8.46 8.89 1x44A3 SER 93 HA 0.04 0.18 0.93 -0.75 4.49 4.89 1x44A3 SER 93 HB2 0.01 0.00 0.09 -0.04 3.95 4.01 1x44A3 SER 93 HB3 0.02 0.03 -0.07 -0.04 3.93 3.87 1x44A3 VAL 94 H 0.04 0.21 0.14 -0.55 8.24 8.08 1x44A3 VAL 94 HA 0.01 0.42 0.87 -0.75 4.13 4.67 1x44A3 VAL 94 HB 0.05 -0.04 -0.07 -0.04 2.12 2.01 1x44A3 VAL 94 HG13 0.06 -0.06 -0.53 -0.04 0.97 0.39 1x44A3 VAL 94 HG23 0.04 0.03 -0.45 -0.04 0.95 0.53 1x44A3 ASP 95 H 0.09 0.51 0.37 -0.55 8.40 8.83 1x44A3 ASP 95 HA 0.08 0.19 0.89 -0.75 4.63 5.04 1x44A3 ASP 95 HB2 0.14 0.06 -0.07 -0.04 2.71 2.80 1x44A3 ASP 95 HB3 0.16 0.04 -0.03 -0.04 2.70 2.83 1x44A3 LEU 96 H 0.07 0.20 0.14 -0.55 8.37 8.23 1x44A3 LEU 96 HA 0.03 0.04 0.89 -0.75 4.35 4.56 1x44A3 LEU 96 HB2 0.01 0.01 0.15 -0.04 1.64 1.76 1x44A3 LEU 96 HB3 -0.01 0.11 0.05 -0.04 1.64 1.75 1x44A3 LEU 96 HG 0.03 -0.04 -0.06 -0.04 1.64 1.53 1x44A3 LEU 96 HD13 0.03 -0.01 0.05 -0.04 0.93 0.96 1x44A3 LEU 96 HD23 0.01 0.02 0.02 -0.04 0.89 0.89 1x44A3 LYS 97 H -0.15 0.11 0.18 -0.55 8.42 8.00 1x44A3 LYS 97 HA -0.50 0.02 0.35 -0.75 4.32 3.44 1x44A3 LYS 97 HB2 -0.52 -0.03 0.12 -0.04 1.87 1.40 1x44A3 LYS 97 HB3 -0.22 0.05 -0.01 -0.04 1.79 1.56 1x44A3 LYS 97 HG2 -0.27 0.05 -0.12 -0.04 1.46 1.08 1x44A3 LYS 97 HG3 -0.76 -0.02 0.02 -0.04 1.46 0.65 1x44A3 LYS 97 HD2 -0.23 -0.03 -0.01 -0.04 1.69 1.38 1x44A3 LYS 97 HD3 -0.15 0.06 -0.09 -0.04 1.68 1.47 1x44A3 LYS 97 HE2 -0.12 0.03 -0.03 -0.04 2.99 2.83 1x44A3 LYS 97 HE3 -0.13 -0.03 -0.01 -0.04 2.99 2.78 1x44A3 SER 98 H -0.16 0.12 0.13 -0.55 8.46 8.01 1x44A3 SER 98 HA -0.05 0.13 0.77 -0.75 4.49 4.57 1x44A3 SER 98 HB2 -0.03 0.03 0.11 -0.04 3.95 4.02 1x44A3 SER 98 HB3 -0.04 -0.01 0.22 -0.04 3.93 4.07 1x44A3 GLY 99 H -0.05 0.24 -0.03 -0.55 8.43 8.04 1x44A3 GLY 99 HA2 -0.03 0.03 0.39 -0.51 4.01 3.89 1x44A3 GLY 99 HA3 -0.05 0.09 0.36 -0.51 4.01 3.90 1x44A3 PRO 100 HA -0.02 0.11 0.43 -0.51 4.44 4.45 1x44A3 PRO 100 HB2 -0.01 0.03 0.06 -0.04 2.28 2.31 1x44A3 PRO 100 HB3 -0.02 0.02 0.12 -0.04 2.02 2.11 1x44A3 PRO 100 HG2 -0.01 0.03 -0.01 -0.04 2.03 1.99 1x44A3 PRO 100 HG3 -0.01 0.04 0.05 -0.04 2.03 2.07 1x44A3 PRO 100 HD2 -0.02 0.12 0.13 -0.04 3.68 3.86 1x44A3 PRO 100 HD3 -0.02 0.08 0.12 -0.04 3.65 3.79 1x44A3 SER 101 H -0.02 -0.04 -0.68 -0.55 8.46 7.17 1x44A3 SER 101 HA -0.01 0.17 0.68 -0.75 4.49 4.58 1x44A3 SER 101 HB2 -0.01 0.00 -0.01 -0.04 3.95 3.89 1x44A3 SER 101 HB3 -0.01 0.02 -0.10 -0.04 3.93 3.80 1x44A3 SER 102 H -0.01 0.09 0.11 -0.55 8.46 8.09 1x44A3 SER 102 HA -0.01 0.14 0.41 -0.75 4.49 4.27 1x44A3 SER 102 HB2 -0.01 -0.08 0.11 -0.04 3.95 3.93 1x44A3 SER 102 HB3 -0.01 0.03 0.03 -0.04 3.93 3.94 1x44A3 GLY 103 H -0.01 0.05 -0.13 -0.55 8.43 7.79 1x44A3 GLY 103 HA2 -0.02 0.06 0.04 -0.51 4.01 3.58 1x44A3 GLY 103 HA3 -0.01 0.28 0.65 -0.51 4.01 4.42