============================================================================= 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 15.154 11.398 4.384 -99.200 -91.000 TRP 40 1.040 -2.546 -2.899 0.575 -99.200 -91.000 TRP6 40 1.020 -2.387 -0.644 1.247 -99.200 -91.000 PHE 41 1.000 -3.907 -4.087 -7.354 -99.200 -91.000 TYR 55 0.840 6.368 -4.144 -1.859 -99.200 -91.000 HIS 64 0.900 -7.033 -3.816 4.877 -99.200 -91.000 TYR 79 0.840 4.115 1.678 -2.811 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x44A15 GLY 1 HA2 -0.00 -0.08 0.17 -0.51 4.01 3.58 1x44A15 GLY 1 HA3 -0.00 0.01 0.08 -0.51 4.01 3.59 1x44A15 SER 2 H -0.00 0.06 0.04 -0.55 8.46 8.02 1x44A15 SER 2 HA -0.00 -0.03 0.38 -0.75 4.49 4.09 1x44A15 SER 2 HB2 -0.00 -0.00 0.13 -0.04 3.95 4.03 1x44A15 SER 2 HB3 -0.00 0.02 0.11 -0.04 3.93 4.01 1x44A15 SER 3 H -0.00 0.09 0.24 -0.55 8.46 8.24 1x44A15 SER 3 HA -0.00 0.10 0.36 -0.75 4.49 4.19 1x44A15 SER 3 HB2 -0.00 0.04 0.15 -0.04 3.95 4.10 1x44A15 SER 3 HB3 -0.00 -0.08 0.08 -0.04 3.93 3.89 1x44A15 GLY 4 H -0.00 0.08 -0.17 -0.55 8.43 7.79 1x44A15 GLY 4 HA2 -0.00 0.05 0.18 -0.51 4.01 3.73 1x44A15 GLY 4 HA3 -0.00 0.14 0.77 -0.51 4.01 4.41 1x44A15 SER 5 H -0.00 0.26 0.10 -0.55 8.46 8.27 1x44A15 SER 5 HA -0.01 0.15 0.89 -0.75 4.49 4.77 1x44A15 SER 5 HB2 -0.01 0.05 -0.11 -0.04 3.95 3.84 1x44A15 SER 5 HB3 -0.01 -0.01 0.04 -0.04 3.93 3.92 1x44A15 SER 6 H -0.01 0.20 0.08 -0.55 8.46 8.19 1x44A15 SER 6 HA -0.00 0.17 0.90 -0.75 4.49 4.80 1x44A15 SER 6 HB2 -0.00 -0.00 0.13 -0.04 3.95 4.04 1x44A15 SER 6 HB3 -0.00 0.00 -0.02 -0.04 3.93 3.87 1x44A15 GLY 7 H -0.01 0.31 0.16 -0.55 8.43 8.34 1x44A15 GLY 7 HA2 -0.01 0.11 0.47 -0.51 4.01 4.06 1x44A15 GLY 7 HA3 -0.01 0.11 0.13 -0.51 4.01 3.73 1x44A15 ILE 8 H -0.02 0.02 0.03 -0.55 8.25 7.74 1x44A15 ILE 8 HA -0.01 0.20 0.92 -0.75 4.18 4.53 1x44A15 ILE 8 HB -0.03 -0.20 0.11 -0.04 1.89 1.72 1x44A15 ILE 8 HG12 -0.00 0.05 -0.05 -0.04 1.49 1.45 1x44A15 ILE 8 HG13 -0.01 0.02 -0.18 -0.04 1.21 1.00 1x44A15 ILE 8 HG23 -0.03 0.00 -0.12 -0.04 0.93 0.74 1x44A15 ILE 8 HD13 -0.00 0.03 -0.03 -0.04 0.88 0.83 1x44A15 MET 9 H -0.02 0.15 0.18 -0.55 8.47 8.23 1x44A15 MET 9 HA -0.03 0.28 0.85 -0.75 4.52 4.86 1x44A15 MET 9 HB2 -0.01 -0.02 0.01 -0.04 2.15 2.08 1x44A15 MET 9 HB3 -0.02 0.08 0.01 -0.04 2.03 2.05 1x44A15 MET 9 HG2 -0.01 -0.07 -0.09 -0.04 2.63 2.41 1x44A15 MET 9 HG3 -0.01 0.04 -0.03 -0.04 2.56 2.52 1x44A15 MET 9 HE3 -0.02 -0.08 -0.35 -0.04 2.10 1.61 1x44A15 VAL 10 H -0.04 0.17 0.10 -0.55 8.24 7.93 1x44A15 VAL 10 HA -0.04 0.12 0.67 -0.75 4.13 4.13 1x44A15 VAL 10 HB -0.05 0.04 0.11 -0.04 2.12 2.18 1x44A15 VAL 10 HG13 -0.05 0.04 -0.29 -0.04 0.97 0.63 1x44A15 VAL 10 HG23 -0.11 -0.04 -0.21 -0.04 0.95 0.54 1x44A15 THR 11 H -0.01 0.19 0.02 -0.55 8.28 7.94 1x44A15 THR 11 HA -0.00 0.07 0.34 -0.75 4.39 4.04 1x44A15 THR 11 HB 0.01 0.00 -0.03 -0.04 4.32 4.26 1x44A15 THR 11 HG23 0.00 0.09 -0.17 -0.04 1.22 1.10 1x44A15 LYS 12 H 0.01 0.19 -0.09 -0.55 8.42 7.98 1x44A15 LYS 12 HA 0.01 0.22 0.92 -0.75 4.32 4.72 1x44A15 LYS 12 HB2 0.03 0.01 -0.02 -0.04 1.87 1.84 1x44A15 LYS 12 HB3 0.04 -0.28 0.21 -0.04 1.79 1.72 1x44A15 LYS 12 HG2 0.04 0.15 -0.15 -0.04 1.46 1.46 1x44A15 LYS 12 HG3 0.03 0.05 -0.00 -0.04 1.46 1.49 1x44A15 LYS 12 HD2 0.03 0.00 -0.07 -0.04 1.69 1.61 1x44A15 LYS 12 HD3 0.05 -0.08 -0.15 -0.04 1.68 1.45 1x44A15 LYS 12 HE2 0.04 -0.04 -0.11 -0.04 2.99 2.84 1x44A15 LYS 12 HE3 0.05 0.08 -0.17 -0.04 2.99 2.91 1x44A15 GLN 13 H 0.00 0.22 0.02 -0.55 8.47 8.17 1x44A15 GLN 13 HA -0.01 -0.04 0.43 -0.75 4.36 3.98 1x44A15 GLN 13 HB2 0.00 0.03 0.12 -0.04 2.15 2.26 1x44A15 GLN 13 HB3 -0.00 -0.02 0.18 -0.04 2.02 2.13 1x44A15 GLN 13 HG2 -0.01 0.09 -0.00 -0.04 2.40 2.43 1x44A15 GLN 13 HG3 -0.01 0.01 0.09 -0.04 2.39 2.44 1x44A15 GLN 13 HE21 -0.02 0.17 0.10 -0.04 6.97 7.17 1x44A15 GLN 13 HE22 -0.04 0.09 0.16 -0.04 7.69 7.86 1x44A15 LEU 14 H 0.01 -0.06 0.16 -0.55 8.37 7.94 1x44A15 LEU 14 HA 0.08 0.19 0.42 -0.75 4.35 4.28 1x44A15 LEU 14 HB2 0.07 0.06 -0.20 -0.04 1.64 1.52 1x44A15 LEU 14 HB3 0.11 0.00 -0.04 -0.04 1.64 1.67 1x44A15 LEU 14 HG 0.01 -0.10 -0.01 -0.04 1.64 1.51 1x44A15 LEU 14 HD13 0.10 -0.04 -0.22 -0.04 0.93 0.73 1x44A15 LEU 14 HD23 0.30 0.02 -0.17 -0.04 0.89 1.00 1x44A15 GLU 15 H 0.06 0.18 0.18 -0.55 8.60 8.47 1x44A15 GLU 15 HA 0.03 0.13 0.97 -0.75 4.29 4.67 1x44A15 GLU 15 HB2 0.02 0.01 0.08 -0.04 2.09 2.16 1x44A15 GLU 15 HB3 0.03 0.07 -0.04 -0.04 1.99 2.01 1x44A15 GLU 15 HG2 0.04 -0.04 0.13 -0.04 2.34 2.43 1x44A15 GLU 15 HG3 0.03 0.09 0.01 -0.04 2.34 2.43 1x44A15 ASP 16 H 0.03 0.11 0.18 -0.55 8.40 8.18 1x44A15 ASP 16 HA 0.04 -0.02 0.49 -0.75 4.63 4.38 1x44A15 ASP 16 HB2 0.03 -0.06 0.19 -0.04 2.71 2.83 1x44A15 ASP 16 HB3 0.02 -0.01 0.17 -0.04 2.70 2.84 1x44A15 THR 17 H 0.03 0.60 0.40 -0.55 8.28 8.76 1x44A15 THR 17 HA 0.00 0.13 0.88 -0.75 4.39 4.65 1x44A15 THR 17 HB 0.00 -0.06 0.05 -0.04 4.32 4.26 1x44A15 THR 17 HG23 -0.02 -0.02 -0.09 -0.04 1.22 1.04 1x44A15 THR 18 H -0.02 0.22 0.13 -0.55 8.28 8.05 1x44A15 THR 18 HA -0.05 0.18 1.12 -0.75 4.39 4.90 1x44A15 THR 18 HB -0.07 -0.03 0.18 -0.04 4.32 4.35 1x44A15 THR 18 HG23 -0.16 0.05 -0.07 -0.04 1.22 1.00 1x44A15 ALA 19 H -0.06 0.26 0.07 -0.55 8.40 8.12 1x44A15 ALA 19 HA -0.07 0.18 0.89 -0.75 4.34 4.59 1x44A15 ALA 19 HB3 -0.01 0.04 -0.07 -0.04 1.41 1.33 1x44A15 TYR 20 H 0.12 0.06 0.15 -0.55 8.29 8.07 1x44A15 TYR 20 HA 0.01 0.26 1.01 -0.75 4.56 5.09 1x44A15 TYR 20 HB2 -0.00 -0.06 0.09 -0.04 3.06 3.05 1x44A15 TYR 20 HB3 -0.00 -0.02 0.17 -0.04 2.98 3.09 1x44A15 TYR 20 HD2 0.00 -0.00 -0.14 -0.04 7.15 6.97 1x44A15 TYR 20 HE2 0.00 0.02 -0.11 -0.04 6.85 6.73 1x44A15 CYS 21 H 0.20 0.35 0.39 -0.55 8.50 8.89 1x44A15 CYS 21 HA 0.05 0.30 0.55 -0.75 4.58 4.73 1x44A15 CYS 21 HB2 0.04 -0.03 0.06 -0.04 2.97 3.00 1x44A15 CYS 21 HB3 0.07 0.01 0.06 -0.04 2.97 3.07 1x44A15 GLY 22 H 0.03 0.41 -0.05 -0.55 8.43 8.27 1x44A15 GLY 22 HA2 0.00 -0.04 0.30 -0.51 4.01 3.77 1x44A15 GLY 22 HA3 0.01 0.18 0.67 -0.51 4.01 4.36 1x44A15 GLU 23 H 0.06 0.24 -0.70 -0.55 8.60 7.65 1x44A15 GLU 23 HA 0.02 0.08 0.35 -0.75 4.29 3.99 1x44A15 GLU 23 HB2 0.09 0.16 0.11 -0.04 2.09 2.42 1x44A15 GLU 23 HB3 0.05 0.05 0.04 -0.04 1.99 2.09 1x44A15 GLU 23 HG2 0.05 0.04 0.05 -0.04 2.34 2.45 1x44A15 GLU 23 HG3 0.12 0.03 -0.05 -0.04 2.34 2.39 1x44A15 ARG 24 H 0.00 0.14 0.17 -0.55 8.46 8.22 1x44A15 ARG 24 HA -0.04 0.27 1.00 -0.75 4.34 4.81 1x44A15 ARG 24 HB2 -0.03 0.02 0.06 -0.04 1.90 1.90 1x44A15 ARG 24 HB3 -0.02 -0.02 0.16 -0.04 1.80 1.88 1x44A15 ARG 24 HG2 -0.05 0.05 -0.48 -0.04 1.67 1.15 1x44A15 ARG 24 HG3 -0.05 -0.01 -0.14 -0.04 1.67 1.43 1x44A15 ARG 24 HD2 -0.03 0.01 -0.05 -0.04 3.22 3.10 1x44A15 ARG 24 HD3 -0.03 -0.02 -0.07 -0.04 3.22 3.07 1x44A15 VAL 25 H -0.06 0.39 0.21 -0.55 8.24 8.23 1x44A15 VAL 25 HA -0.05 0.13 0.73 -0.75 4.13 4.19 1x44A15 VAL 25 HB -0.12 0.00 0.03 -0.04 2.12 2.00 1x44A15 VAL 25 HG13 -0.12 0.00 -0.16 -0.04 0.97 0.65 1x44A15 VAL 25 HG23 -0.03 -0.01 -0.17 -0.04 0.95 0.69 1x44A15 GLU 26 H -0.06 0.21 0.08 -0.55 8.60 8.28 1x44A15 GLU 26 HA -0.12 0.24 0.80 -0.75 4.29 4.45 1x44A15 GLU 26 HB2 -0.04 0.01 0.03 -0.04 2.09 2.05 1x44A15 GLU 26 HB3 -0.04 -0.00 -0.12 -0.04 1.99 1.78 1x44A15 GLU 26 HG2 -0.08 0.02 -0.12 -0.04 2.34 2.12 1x44A15 GLU 26 HG3 -0.05 -0.01 -0.35 -0.04 2.34 1.89 1x44A15 LEU 27 H -0.18 0.65 0.07 -0.55 8.37 8.37 1x44A15 LEU 27 HA 0.02 0.16 0.87 -0.75 4.35 4.64 1x44A15 LEU 27 HB2 -0.12 -0.08 0.16 -0.04 1.64 1.56 1x44A15 LEU 27 HB3 0.19 0.03 -0.02 -0.04 1.64 1.81 1x44A15 LEU 27 HG -0.21 0.02 -0.13 -0.04 1.64 1.27 1x44A15 LEU 27 HD13 -0.15 -0.00 -0.09 -0.04 0.93 0.65 1x44A15 LEU 27 HD23 -0.02 0.02 -0.13 -0.04 0.89 0.71 1x44A15 GLU 28 H 0.07 0.20 0.18 -0.55 8.60 8.51 1x44A15 GLU 28 HA 0.15 0.35 1.01 -0.75 4.29 5.05 1x44A15 GLU 28 HB2 0.04 -0.03 -0.02 -0.04 2.09 2.04 1x44A15 GLU 28 HB3 0.06 -0.00 0.03 -0.04 1.99 2.04 1x44A15 GLU 28 HG2 0.10 0.01 0.10 -0.04 2.34 2.50 1x44A15 GLU 28 HG3 0.06 -0.03 -0.05 -0.04 2.34 2.28 1x44A15 CYS 29 H 0.19 0.52 0.35 -0.55 8.50 9.02 1x44A15 CYS 29 HA 0.09 0.21 0.51 -0.75 4.58 4.63 1x44A15 CYS 29 HB2 0.02 0.12 0.13 -0.04 2.97 3.20 1x44A15 CYS 29 HB3 0.15 0.07 -0.30 -0.04 2.97 2.85 1x44A15 GLU 30 H 0.04 0.42 0.30 -0.55 8.60 8.82 1x44A15 GLU 30 HA 0.10 0.26 1.12 -0.75 4.29 5.02 1x44A15 GLU 30 HB2 0.04 -0.08 0.08 -0.04 2.09 2.08 1x44A15 GLU 30 HB3 0.04 0.12 0.12 -0.04 1.99 2.22 1x44A15 GLU 30 HG2 0.06 0.14 -0.04 -0.04 2.34 2.46 1x44A15 GLU 30 HG3 0.06 -0.02 -0.23 -0.04 2.34 2.11 1x44A15 VAL 31 H 0.06 0.62 0.33 -0.55 8.24 8.70 1x44A15 VAL 31 HA -0.01 0.10 1.04 -0.75 4.13 4.50 1x44A15 VAL 31 HB -0.01 -0.27 0.08 -0.04 2.12 1.88 1x44A15 VAL 31 HG13 -0.09 0.00 -0.30 -0.04 0.97 0.54 1x44A15 VAL 31 HG23 0.07 0.03 -0.11 -0.04 0.95 0.91 1x44A15 SER 32 H -0.01 0.03 0.24 -0.55 8.46 8.18 1x44A15 SER 32 HA 0.01 0.17 0.73 -0.75 4.49 4.64 1x44A15 SER 32 HB2 0.00 0.08 0.15 -0.04 3.95 4.14 1x44A15 SER 32 HB3 -0.01 0.06 0.22 -0.04 3.93 4.16 1x44A15 GLU 33 H 0.01 -0.13 0.04 -0.55 8.60 7.97 1x44A15 GLU 33 HA 0.02 0.24 0.73 -0.75 4.29 4.52 1x44A15 GLU 33 HB2 0.02 -0.11 0.00 -0.04 2.09 1.96 1x44A15 GLU 33 HB3 0.02 0.06 0.10 -0.04 1.99 2.14 1x44A15 GLU 33 HG2 0.00 -0.08 -0.09 -0.04 2.34 2.13 1x44A15 GLU 33 HG3 0.01 0.00 -0.06 -0.04 2.34 2.25 1x44A15 ASP 34 H 0.03 0.17 0.11 -0.55 8.40 8.16 1x44A15 ASP 34 HA 0.04 0.19 0.88 -0.75 4.63 4.99 1x44A15 ASP 34 HB2 0.02 0.01 -0.02 -0.04 2.71 2.68 1x44A15 ASP 34 HB3 0.02 0.04 -0.07 -0.04 2.70 2.64 1x44A15 ASP 35 H 0.03 0.57 0.19 -0.55 8.40 8.65 1x44A15 ASP 35 HA 0.01 0.05 0.30 -0.75 4.63 4.24 1x44A15 ASP 35 HB2 0.02 0.03 -0.19 -0.04 2.71 2.53 1x44A15 ASP 35 HB3 0.02 0.02 0.19 -0.04 2.70 2.89 1x44A15 ALA 36 H 0.15 -0.03 -0.54 -0.55 8.40 7.44 1x44A15 ALA 36 HA 0.07 0.19 0.43 -0.75 4.34 4.27 1x44A15 ALA 36 HB3 0.07 -0.03 -0.17 -0.04 1.41 1.24 1x44A15 ASN 37 H 0.05 0.10 -0.02 -0.55 8.53 8.10 1x44A15 ASN 37 HA 0.18 0.22 0.85 -0.75 4.76 5.25 1x44A15 ASN 37 HB2 0.07 0.08 -0.08 -0.04 2.88 2.91 1x44A15 ASN 37 HB3 0.04 -0.06 0.13 -0.04 2.79 2.87 1x44A15 ASN 37 HD21 0.03 0.03 -0.14 -0.04 7.03 6.91 1x44A15 ASN 37 HD22 0.02 -0.09 0.03 -0.04 7.74 7.65 1x44A15 VAL 38 H -0.09 0.16 -0.14 -0.55 8.24 7.62 1x44A15 VAL 38 HA -0.18 0.10 0.49 -0.75 4.13 3.79 1x44A15 VAL 38 HB -0.54 -0.04 -0.16 -0.04 2.12 1.34 1x44A15 VAL 38 HG13 -0.79 -0.03 -0.24 -0.04 0.97 -0.13 1x44A15 VAL 38 HG23 -0.49 0.00 -0.26 -0.04 0.95 0.16 1x44A15 LYS 39 H -0.16 0.40 0.19 -0.55 8.42 8.30 1x44A15 LYS 39 HA -0.10 0.19 0.95 -0.75 4.32 4.60 1x44A15 LYS 39 HB2 0.23 0.10 0.30 -0.04 1.87 2.47 1x44A15 LYS 39 HB3 -0.32 0.01 0.01 -0.04 1.79 1.45 1x44A15 LYS 39 HG2 -0.04 0.02 -0.04 -0.04 1.46 1.36 1x44A15 LYS 39 HG3 0.00 0.03 -0.13 -0.04 1.46 1.32 1x44A15 LYS 39 HD2 0.06 -0.02 -0.04 -0.04 1.69 1.66 1x44A15 LYS 39 HD3 0.20 -0.00 -0.01 -0.04 1.68 1.83 1x44A15 LYS 39 HE2 0.11 -0.00 -0.03 -0.04 2.99 3.02 1x44A15 LYS 39 HE3 0.05 0.00 -0.03 -0.04 2.99 2.97 1x44A15 TRP 40 H 0.11 0.24 0.10 -0.55 7.97 7.87 1x44A15 TRP 40 HA 0.03 0.08 0.66 -0.75 4.62 4.64 1x44A15 TRP 40 HB2 -0.10 0.01 0.07 -0.04 3.23 3.17 1x44A15 TRP 40 HB3 0.00 0.03 -0.10 -0.04 3.23 3.13 1x44A15 TRP 40 HD1 -0.03 0.12 -0.09 -0.04 7.22 7.18 1x44A15 TRP 40 HE1 0.10 0.02 -0.18 -0.04 10.20 10.09 1x44A15 TRP 40 HE3 0.09 0.04 -0.19 -0.04 7.59 7.49 1x44A15 TRP 40 HZ2 0.10 -0.06 -0.30 -0.04 7.44 7.15 1x44A15 TRP 40 HZ3 0.03 0.02 -0.17 -0.04 7.13 6.96 1x44A15 TRP 40 HH2 0.03 0.11 -0.31 -0.04 7.19 6.98 1x44A15 PHE 41 H 0.35 0.56 0.32 -0.55 8.34 9.02 1x44A15 PHE 41 HA 0.01 0.18 1.10 -0.75 4.62 5.16 1x44A15 PHE 41 HB2 -0.01 0.04 0.11 -0.04 3.15 3.25 1x44A15 PHE 41 HB3 -0.03 -0.04 -0.33 -0.04 3.06 2.62 1x44A15 PHE 41 HD2 -0.04 0.13 -0.27 -0.04 7.28 7.06 1x44A15 PHE 41 HE2 -0.05 -0.01 -0.03 -0.04 7.38 7.25 1x44A15 PHE 41 HZ -0.03 -0.01 -0.06 -0.04 7.32 7.18 1x44A15 LYS 42 H 0.01 0.67 0.14 -0.55 8.42 8.68 1x44A15 LYS 42 HA -0.31 0.16 0.90 -0.75 4.32 4.31 1x44A15 LYS 42 HB2 -0.33 0.00 -0.06 -0.04 1.87 1.44 1x44A15 LYS 42 HB3 -0.18 0.00 0.09 -0.04 1.79 1.65 1x44A15 LYS 42 HG2 -0.10 -0.02 -0.00 -0.04 1.46 1.29 1x44A15 LYS 42 HG3 -0.29 0.02 -0.24 -0.04 1.46 0.92 1x44A15 LYS 42 HD2 -0.08 0.01 -0.06 -0.04 1.69 1.52 1x44A15 LYS 42 HD3 0.06 -0.05 -0.06 -0.04 1.68 1.59 1x44A15 LYS 42 HE2 -0.05 0.04 -0.13 -0.04 2.99 2.81 1x44A15 LYS 42 HE3 0.13 -0.01 -0.07 -0.04 2.99 3.00 1x44A15 ASN 43 H -0.10 0.61 0.18 -0.55 8.53 8.67 1x44A15 ASN 43 HA -0.05 0.05 0.41 -0.75 4.76 4.41 1x44A15 ASN 43 HB2 -0.09 -0.04 -0.28 -0.04 2.88 2.42 1x44A15 ASN 43 HB3 -0.04 0.11 0.36 -0.04 2.79 3.18 1x44A15 ASN 43 HD21 -0.02 -0.01 0.10 -0.04 7.03 7.06 1x44A15 ASN 43 HD22 -0.03 0.02 0.26 -0.04 7.74 7.96 1x44A15 GLY 44 H 0.03 0.09 -0.31 -0.55 8.43 7.70 1x44A15 GLY 44 HA2 -0.05 0.01 0.26 -0.51 4.01 3.72 1x44A15 GLY 44 HA3 -0.02 0.22 0.77 -0.51 4.01 4.48 1x44A15 GLU 45 H 0.04 0.26 -0.61 -0.55 8.60 7.73 1x44A15 GLU 45 HA 0.10 0.10 0.52 -0.75 4.29 4.26 1x44A15 GLU 45 HB2 0.02 0.01 0.04 -0.04 2.09 2.13 1x44A15 GLU 45 HB3 0.01 0.07 0.02 -0.04 1.99 2.05 1x44A15 GLU 45 HG2 -0.03 0.08 0.06 -0.04 2.34 2.41 1x44A15 GLU 45 HG3 -0.03 -0.01 -0.52 -0.04 2.34 1.75 1x44A15 GLU 46 H 0.10 0.14 0.14 -0.55 8.60 8.44 1x44A15 GLU 46 HA -0.37 0.13 0.65 -0.75 4.29 3.95 1x44A15 GLU 46 HB2 0.14 0.02 0.05 -0.04 2.09 2.26 1x44A15 GLU 46 HB3 0.02 -0.04 0.14 -0.04 1.99 2.07 1x44A15 GLU 46 HG2 -0.12 0.01 -0.31 -0.04 2.34 1.89 1x44A15 GLU 46 HG3 -0.43 0.06 -0.03 -0.04 2.34 1.89 1x44A15 ILE 47 H -0.28 0.55 0.37 -0.55 8.25 8.33 1x44A15 ILE 47 HA -0.14 0.03 0.53 -0.75 4.18 3.84 1x44A15 ILE 47 HB -0.13 0.06 0.09 -0.04 1.89 1.87 1x44A15 ILE 47 HG12 -0.53 0.00 -0.09 -0.04 1.49 0.84 1x44A15 ILE 47 HG13 -0.19 -0.01 -0.05 -0.04 1.21 0.92 1x44A15 ILE 47 HG23 -0.29 -0.03 -0.15 -0.04 0.93 0.42 1x44A15 ILE 47 HD13 -0.26 -0.02 -0.27 -0.04 0.88 0.28 1x44A15 ILE 48 H -0.03 0.12 0.11 -0.55 8.25 7.90 1x44A15 ILE 48 HA -0.01 0.21 0.95 -0.75 4.18 4.58 1x44A15 ILE 48 HB 0.01 -0.05 0.22 -0.04 1.89 2.02 1x44A15 ILE 48 HG12 -0.03 0.05 -0.42 -0.04 1.49 1.04 1x44A15 ILE 48 HG13 -0.00 -0.03 -0.03 -0.04 1.21 1.10 1x44A15 ILE 48 HG23 0.01 0.01 0.01 -0.04 0.93 0.91 1x44A15 ILE 48 HD13 -0.02 0.00 -0.07 -0.04 0.88 0.75 1x44A15 PRO 49 HA 0.06 0.05 0.40 -0.51 4.44 4.45 1x44A15 PRO 49 HB2 0.02 -0.02 0.17 -0.04 2.28 2.41 1x44A15 PRO 49 HB3 0.04 0.09 -0.09 -0.04 2.02 2.02 1x44A15 PRO 49 HG2 0.02 0.07 -0.03 -0.04 2.03 2.05 1x44A15 PRO 49 HG3 0.02 -0.06 0.01 -0.04 2.03 1.95 1x44A15 PRO 49 HD2 0.01 0.17 0.16 -0.04 3.68 3.97 1x44A15 PRO 49 HD3 0.00 0.09 -0.24 -0.04 3.65 3.46 1x44A15 GLY 50 H 0.02 0.31 0.22 -0.55 8.43 8.42 1x44A15 GLY 50 HA2 0.01 0.05 0.28 -0.51 4.01 3.84 1x44A15 GLY 50 HA3 0.01 0.16 0.62 -0.51 4.01 4.30 1x44A15 PRO 51 HA -0.00 0.11 0.47 -0.51 4.44 4.51 1x44A15 PRO 51 HB2 -0.00 0.05 0.02 -0.04 2.28 2.30 1x44A15 PRO 51 HB3 -0.00 0.02 0.12 -0.04 2.02 2.12 1x44A15 PRO 51 HG2 0.00 0.05 0.04 -0.04 2.03 2.08 1x44A15 PRO 51 HG3 0.00 0.05 0.08 -0.04 2.03 2.12 1x44A15 PRO 51 HD2 0.01 0.16 0.21 -0.04 3.68 4.02 1x44A15 PRO 51 HD3 0.01 0.14 0.18 -0.04 3.65 3.94 1x44A15 LYS 52 H 0.00 0.09 -0.37 -0.55 8.42 7.58 1x44A15 LYS 52 HA -0.00 0.24 0.79 -0.75 4.32 4.60 1x44A15 LYS 52 HB2 0.00 0.00 0.20 -0.04 1.87 2.03 1x44A15 LYS 52 HB3 -0.00 0.04 0.01 -0.04 1.79 1.79 1x44A15 LYS 52 HG2 0.00 -0.10 -0.10 -0.04 1.46 1.22 1x44A15 LYS 52 HG3 0.01 0.04 -0.03 -0.04 1.46 1.43 1x44A15 LYS 52 HD2 0.00 0.01 0.00 -0.04 1.69 1.66 1x44A15 LYS 52 HD3 0.00 0.01 -0.03 -0.04 1.68 1.63 1x44A15 LYS 52 HE2 0.00 -0.01 -0.03 -0.04 2.99 2.91 1x44A15 LYS 52 HE3 0.01 0.01 -0.01 -0.04 2.99 2.96 1x44A15 SER 53 H 0.00 0.33 -0.25 -0.55 8.46 7.99 1x44A15 SER 53 HA 0.02 0.19 0.90 -0.75 4.49 4.85 1x44A15 SER 53 HB2 0.03 -0.04 0.04 -0.04 3.95 3.94 1x44A15 SER 53 HB3 0.08 -0.10 0.09 -0.04 3.93 3.96 1x44A15 ARG 54 H 0.02 0.10 0.14 -0.55 8.46 8.16 1x44A15 ARG 54 HA -0.11 0.16 0.59 -0.75 4.34 4.23 1x44A15 ARG 54 HB2 -0.25 -0.07 0.15 -0.04 1.90 1.68 1x44A15 ARG 54 HB3 -0.40 0.05 0.01 -0.04 1.80 1.41 1x44A15 ARG 54 HG2 -0.11 0.08 0.04 -0.04 1.67 1.64 1x44A15 ARG 54 HG3 -0.06 -0.02 -0.03 -0.04 1.67 1.52 1x44A15 ARG 54 HD2 -0.02 -0.01 0.03 -0.04 3.22 3.18 1x44A15 ARG 54 HD3 -0.13 0.00 0.01 -0.04 3.22 3.07 1x44A15 TYR 55 H 0.11 -0.02 0.04 -0.55 8.29 7.87 1x44A15 TYR 55 HA -0.07 0.25 0.68 -0.75 4.56 4.66 1x44A15 TYR 55 HB2 -0.03 -0.05 -0.05 -0.04 3.06 2.89 1x44A15 TYR 55 HB3 -0.09 0.03 -0.03 -0.04 2.98 2.85 1x44A15 TYR 55 HD2 0.01 0.01 -0.05 -0.04 7.15 7.08 1x44A15 TYR 55 HE2 0.18 0.03 -0.06 -0.04 6.85 6.95 1x44A15 ARG 56 H -0.03 0.44 0.18 -0.55 8.46 8.50 1x44A15 ARG 56 HA -0.02 0.09 0.85 -0.75 4.34 4.51 1x44A15 ARG 56 HB2 -0.07 -0.06 0.14 -0.04 1.90 1.86 1x44A15 ARG 56 HB3 -0.04 0.02 -0.01 -0.04 1.80 1.72 1x44A15 ARG 56 HG2 -0.03 0.08 -0.17 -0.04 1.67 1.51 1x44A15 ARG 56 HG3 -0.04 -0.01 -0.75 -0.04 1.67 0.83 1x44A15 ARG 56 HD2 -0.06 -0.05 -0.07 -0.04 3.22 3.00 1x44A15 ARG 56 HD3 -0.05 -0.06 -0.05 -0.04 3.22 3.03 1x44A15 ILE 57 H -0.04 0.17 0.06 -0.55 8.25 7.89 1x44A15 ILE 57 HA -0.24 0.11 0.76 -0.75 4.18 4.05 1x44A15 ILE 57 HB 0.05 0.02 0.14 -0.04 1.89 2.06 1x44A15 ILE 57 HG12 -0.51 -0.03 -0.07 -0.04 1.49 0.85 1x44A15 ILE 57 HG13 -0.16 -0.11 -0.14 -0.04 1.21 0.75 1x44A15 ILE 57 HG23 0.35 0.01 -0.14 -0.04 0.93 1.11 1x44A15 ILE 57 HD13 0.14 -0.00 -0.00 -0.04 0.88 0.98 1x44A15 ARG 58 H -0.08 0.43 0.30 -0.55 8.46 8.56 1x44A15 ARG 58 HA -0.02 0.19 0.86 -0.75 4.34 4.61 1x44A15 ARG 58 HB2 -0.04 0.03 -0.01 -0.04 1.90 1.83 1x44A15 ARG 58 HB3 -0.05 0.06 0.14 -0.04 1.80 1.90 1x44A15 ARG 58 HG2 -0.05 -0.03 -0.31 -0.04 1.67 1.25 1x44A15 ARG 58 HG3 -0.03 0.00 0.03 -0.04 1.67 1.63 1x44A15 ARG 58 HD2 -0.03 -0.01 -0.07 -0.04 3.22 3.06 1x44A15 ARG 58 HD3 -0.03 0.00 -0.09 -0.04 3.22 3.06 1x44A15 VAL 59 H -0.06 0.21 0.12 -0.55 8.24 7.97 1x44A15 VAL 59 HA -0.37 0.15 0.94 -0.75 4.13 4.09 1x44A15 VAL 59 HB -0.08 -0.00 0.13 -0.04 2.12 2.13 1x44A15 VAL 59 HG13 -0.17 0.01 -0.19 -0.04 0.97 0.58 1x44A15 VAL 59 HG23 -0.10 0.07 -0.21 -0.04 0.95 0.66 1x44A15 GLU 60 H -0.14 0.59 0.14 -0.55 8.60 8.64 1x44A15 GLU 60 HA -0.04 0.15 1.00 -0.75 4.29 4.64 1x44A15 GLU 60 HB2 -0.02 0.08 0.11 -0.04 2.09 2.22 1x44A15 GLU 60 HB3 -0.01 -0.03 0.04 -0.04 1.99 1.95 1x44A15 GLU 60 HG2 -0.02 0.06 -0.02 -0.04 2.34 2.31 1x44A15 GLU 60 HG3 -0.03 -0.05 -0.25 -0.04 2.34 1.97 1x44A15 GLY 61 H -0.03 0.21 0.08 -0.55 8.43 8.15 1x44A15 GLY 61 HA2 -0.00 0.06 0.39 -0.51 4.01 3.94 1x44A15 GLY 61 HA3 0.00 0.05 0.50 -0.51 4.01 4.05 1x44A15 LYS 62 H 0.02 0.21 0.29 -0.55 8.42 8.40 1x44A15 LYS 62 HA 0.06 0.09 0.94 -0.75 4.32 4.65 1x44A15 LYS 62 HB2 0.03 0.01 0.13 -0.04 1.87 2.00 1x44A15 LYS 62 HB3 0.04 0.14 0.21 -0.04 1.79 2.14 1x44A15 LYS 62 HG2 0.03 -0.00 -0.11 -0.04 1.46 1.34 1x44A15 LYS 62 HG3 0.02 -0.13 -0.14 -0.04 1.46 1.17 1x44A15 LYS 62 HD2 0.02 -0.03 -0.05 -0.04 1.69 1.59 1x44A15 LYS 62 HD3 0.02 0.01 -0.00 -0.04 1.68 1.66 1x44A15 LYS 62 HE2 0.02 0.10 -0.10 -0.04 2.99 2.97 1x44A15 LYS 62 HE3 0.02 -0.08 -0.34 -0.04 2.99 2.55 1x44A15 LYS 63 H 0.03 0.51 -0.06 -0.55 8.42 8.35 1x44A15 LYS 63 HA 0.16 0.14 1.17 -0.75 4.32 5.04 1x44A15 LYS 63 HB2 0.09 0.18 0.16 -0.04 1.87 2.26 1x44A15 LYS 63 HB3 0.06 -0.12 -0.03 -0.04 1.79 1.65 1x44A15 LYS 63 HG2 0.03 0.11 0.18 -0.04 1.46 1.74 1x44A15 LYS 63 HG3 0.06 0.00 -0.19 -0.04 1.46 1.29 1x44A15 LYS 63 HD2 0.03 -0.05 0.00 -0.04 1.69 1.63 1x44A15 LYS 63 HD3 0.02 -0.04 -0.01 -0.04 1.68 1.61 1x44A15 LYS 63 HE2 0.05 0.03 -0.06 -0.04 2.99 2.97 1x44A15 LYS 63 HE3 0.03 -0.01 -0.04 -0.04 2.99 2.92 1x44A15 HIS 64 H 0.32 0.38 0.16 -0.55 8.41 8.73 1x44A15 HIS 64 HA 0.14 0.19 0.94 -0.75 4.63 5.16 1x44A15 HIS 64 HB2 0.36 -0.06 -0.06 -0.04 3.26 3.46 1x44A15 HIS 64 HB3 0.57 0.04 -0.04 -0.04 3.20 3.73 1x44A15 HIS 64 HD2 0.08 -0.05 -0.44 -0.04 6.97 6.51 1x44A15 HIS 64 HE1 0.10 0.15 -0.15 -0.04 7.75 7.81 1x44A15 ILE 65 H 0.12 0.43 0.17 -0.55 8.25 8.42 1x44A15 ILE 65 HA 0.04 0.38 0.88 -0.75 4.18 4.73 1x44A15 ILE 65 HB -0.03 -0.05 0.05 -0.04 1.89 1.83 1x44A15 ILE 65 HG12 0.01 -0.01 -0.16 -0.04 1.49 1.29 1x44A15 ILE 65 HG13 0.06 0.14 -0.20 -0.04 1.21 1.16 1x44A15 ILE 65 HG23 -0.07 -0.00 -0.27 -0.04 0.93 0.55 1x44A15 ILE 65 HD13 0.03 -0.05 -0.38 -0.04 0.88 0.43 1x44A15 LEU 66 H -0.43 0.77 0.19 -0.55 8.37 8.35 1x44A15 LEU 66 HA -0.63 0.18 0.86 -0.75 4.35 4.01 1x44A15 LEU 66 HB2 -3.15 -0.03 -0.02 -0.04 1.64 -1.61 1x44A15 LEU 66 HB3 -1.17 -0.02 0.16 -0.04 1.64 0.57 1x44A15 LEU 66 HG -0.40 0.08 -0.35 -0.04 1.64 0.93 1x44A15 LEU 66 HD13 -0.64 -0.00 -0.16 -0.04 0.93 0.09 1x44A15 LEU 66 HD23 -0.11 -0.01 -0.14 -0.04 0.89 0.59 1x44A15 ILE 67 H -0.23 0.46 0.28 -0.55 8.25 8.22 1x44A15 ILE 67 HA -0.15 0.33 0.89 -0.75 4.18 4.50 1x44A15 ILE 67 HB -0.10 -0.02 0.02 -0.04 1.89 1.75 1x44A15 ILE 67 HG12 -0.08 0.10 -0.03 -0.04 1.49 1.44 1x44A15 ILE 67 HG13 -0.07 -0.02 -0.08 -0.04 1.21 1.00 1x44A15 ILE 67 HG23 -0.09 -0.02 0.09 -0.04 0.93 0.86 1x44A15 ILE 67 HD13 -0.08 -0.03 -0.43 -0.04 0.88 0.30 1x44A15 ILE 68 H -0.11 0.52 0.21 -0.55 8.25 8.31 1x44A15 ILE 68 HA -0.18 0.18 0.85 -0.75 4.18 4.28 1x44A15 ILE 68 HB -0.10 -0.14 0.10 -0.04 1.89 1.71 1x44A15 ILE 68 HG12 0.12 0.03 -0.28 -0.04 1.49 1.32 1x44A15 ILE 68 HG13 -0.16 0.03 -0.53 -0.04 1.21 0.51 1x44A15 ILE 68 HG23 -0.15 0.02 -0.24 -0.04 0.93 0.52 1x44A15 ILE 68 HD13 -0.30 -0.01 -0.14 -0.04 0.88 0.38 1x44A15 GLU 69 H -0.15 0.37 0.03 -0.55 8.60 8.31 1x44A15 GLU 69 HA -0.07 -0.03 0.48 -0.75 4.29 3.91 1x44A15 GLU 69 HB2 -0.10 0.14 0.24 -0.04 2.09 2.33 1x44A15 GLU 69 HB3 -0.07 0.00 0.06 -0.04 1.99 1.94 1x44A15 GLU 69 HG2 -0.05 -0.03 0.02 -0.04 2.34 2.24 1x44A15 GLU 69 HG3 -0.07 -0.06 -0.01 -0.04 2.34 2.16 1x44A15 GLY 70 H -0.05 0.18 0.21 -0.55 8.43 8.22 1x44A15 GLY 70 HA2 -0.02 0.17 0.36 -0.51 4.01 4.00 1x44A15 GLY 70 HA3 -0.04 0.07 0.63 -0.51 4.01 4.15 1x44A15 ALA 71 H -0.01 0.57 -0.03 -0.55 8.40 8.39 1x44A15 ALA 71 HA 0.00 0.12 0.66 -0.75 4.34 4.37 1x44A15 ALA 71 HB3 0.01 0.02 0.00 -0.04 1.41 1.40 1x44A15 THR 72 H 0.01 0.31 0.09 -0.55 8.28 8.14 1x44A15 THR 72 HA 0.02 0.10 0.60 -0.75 4.39 4.36 1x44A15 THR 72 HB 0.02 -0.10 0.15 -0.04 4.32 4.35 1x44A15 THR 72 HG23 0.00 0.05 -0.05 -0.04 1.22 1.19 1x44A15 LYS 73 H 0.02 0.17 0.12 -0.55 8.42 8.18 1x44A15 LYS 73 HA 0.03 0.16 0.36 -0.75 4.32 4.11 1x44A15 LYS 73 HB2 0.02 -0.06 0.15 -0.04 1.87 1.94 1x44A15 LYS 73 HB3 0.02 0.09 -0.01 -0.04 1.79 1.84 1x44A15 LYS 73 HG2 0.03 -0.04 0.01 -0.04 1.46 1.41 1x44A15 LYS 73 HG3 0.02 0.01 0.04 -0.04 1.46 1.49 1x44A15 LYS 73 HD2 0.02 0.00 0.04 -0.04 1.69 1.71 1x44A15 LYS 73 HD3 0.02 0.09 0.11 -0.04 1.68 1.86 1x44A15 LYS 73 HE2 0.02 -0.04 0.04 -0.04 2.99 2.97 1x44A15 LYS 73 HE3 0.02 0.01 0.06 -0.04 2.99 3.03 1x44A15 ALA 74 H 0.03 -0.00 -0.25 -0.55 8.40 7.63 1x44A15 ALA 74 HA 0.03 0.15 0.40 -0.75 4.34 4.16 1x44A15 ALA 74 HB3 0.03 0.00 0.00 -0.04 1.41 1.40 1x44A15 ASP 75 H 0.05 -0.02 -0.39 -0.55 8.40 7.50 1x44A15 ASP 75 HA 0.15 0.03 0.27 -0.75 4.63 4.33 1x44A15 ASP 75 HB2 0.07 0.19 0.03 -0.04 2.71 2.96 1x44A15 ASP 75 HB3 0.17 -0.02 -0.05 -0.04 2.70 2.76 1x44A15 ALA 76 H 0.07 0.21 -0.63 -0.55 8.40 7.50 1x44A15 ALA 76 HA 0.13 0.02 0.41 -0.75 4.34 4.15 1x44A15 ALA 76 HB3 0.04 0.01 0.25 -0.04 1.41 1.67 1x44A15 ALA 77 H 0.17 0.25 0.48 -0.55 8.40 8.75 1x44A15 ALA 77 HA -0.01 0.12 0.73 -0.75 4.34 4.42 1x44A15 ALA 77 HB3 -0.15 0.04 -0.10 -0.04 1.41 1.16 1x44A15 GLU 78 H -0.06 0.16 0.16 -0.55 8.60 8.32 1x44A15 GLU 78 HA 0.07 0.20 0.76 -0.75 4.29 4.56 1x44A15 GLU 78 HB2 0.01 0.01 0.09 -0.04 2.09 2.17 1x44A15 GLU 78 HB3 -0.02 -0.04 0.23 -0.04 1.99 2.13 1x44A15 GLU 78 HG2 0.02 -0.04 -0.31 -0.04 2.34 1.98 1x44A15 GLU 78 HG3 0.04 0.00 -0.14 -0.04 2.34 2.20 1x44A15 TYR 79 H 0.28 0.51 0.42 -0.55 8.29 8.96 1x44A15 TYR 79 HA 0.12 0.21 0.88 -0.75 4.56 5.02 1x44A15 TYR 79 HB2 0.15 -0.02 0.18 -0.04 3.06 3.32 1x44A15 TYR 79 HB3 0.26 -0.03 -0.03 -0.04 2.98 3.14 1x44A15 TYR 79 HD2 0.11 0.04 -0.00 -0.04 7.15 7.25 1x44A15 TYR 79 HE2 0.09 -0.00 -0.02 -0.04 6.85 6.88 1x44A15 SER 80 H 0.17 0.56 0.43 -0.55 8.46 9.07 1x44A15 SER 80 HA 0.07 0.15 1.13 -0.75 4.49 5.09 1x44A15 SER 80 HB2 0.02 -0.09 0.15 -0.04 3.95 3.99 1x44A15 SER 80 HB3 -0.03 0.14 0.15 -0.04 3.93 4.15 1x44A15 VAL 81 H -0.08 0.24 0.24 -0.55 8.24 8.09 1x44A15 VAL 81 HA -0.04 0.34 1.00 -0.75 4.13 4.68 1x44A15 VAL 81 HB -0.84 -0.05 -0.11 -0.04 2.12 1.08 1x44A15 VAL 81 HG13 -1.19 -0.02 -0.22 -0.04 0.97 -0.49 1x44A15 VAL 81 HG23 -0.32 -0.07 -0.18 -0.04 0.95 0.34 1x44A15 MET 82 H -0.06 0.33 0.27 -0.55 8.47 8.46 1x44A15 MET 82 HA -0.08 0.18 0.96 -0.75 4.52 4.83 1x44A15 MET 82 HB2 -0.09 0.03 -0.18 -0.04 2.15 1.86 1x44A15 MET 82 HB3 0.23 -0.04 0.13 -0.04 2.03 2.31 1x44A15 MET 82 HG2 -0.06 0.12 0.05 -0.04 2.63 2.70 1x44A15 MET 82 HG3 -0.15 -0.00 0.11 -0.04 2.56 2.47 1x44A15 MET 82 HE3 0.08 -0.00 -0.06 -0.04 2.10 2.08 1x44A15 THR 83 H -0.08 0.80 0.32 -0.55 8.28 8.76 1x44A15 THR 83 HA -0.07 0.26 0.94 -0.75 4.39 4.77 1x44A15 THR 83 HB -0.07 -0.17 0.12 -0.04 4.32 4.15 1x44A15 THR 83 HG23 -0.18 -0.02 -0.29 -0.04 1.22 0.69 1x44A15 THR 84 H -0.03 0.10 0.16 -0.55 8.28 7.96 1x44A15 THR 84 HA -0.01 0.17 0.44 -0.75 4.39 4.23 1x44A15 THR 84 HB -0.01 0.14 0.12 -0.04 4.32 4.53 1x44A15 THR 84 HG23 -0.00 0.03 0.07 -0.04 1.22 1.27 1x44A15 GLY 85 H -0.03 0.03 -0.16 -0.55 8.43 7.71 1x44A15 GLY 85 HA2 -0.03 0.24 0.62 -0.51 4.01 4.33 1x44A15 GLY 85 HA3 -0.02 -0.11 0.29 -0.51 4.01 3.66 1x44A15 GLY 86 H -0.05 0.28 -0.01 -0.55 8.43 8.11 1x44A15 GLY 86 HA2 -0.05 0.12 0.56 -0.51 4.01 4.14 1x44A15 GLY 86 HA3 -0.06 -0.04 0.42 -0.51 4.01 3.82 1x44A15 GLN 87 H -0.06 0.27 0.23 -0.55 8.47 8.37 1x44A15 GLN 87 HA -0.10 0.15 0.68 -0.75 4.36 4.33 1x44A15 GLN 87 HB2 -0.09 0.14 0.16 -0.04 2.15 2.32 1x44A15 GLN 87 HB3 -0.09 0.03 -0.13 -0.04 2.02 1.80 1x44A15 GLN 87 HG2 -0.07 0.03 -0.06 -0.04 2.40 2.26 1x44A15 GLN 87 HG3 -0.06 -0.09 0.05 -0.04 2.39 2.25 1x44A15 GLN 87 HE21 -0.04 -0.02 0.00 -0.04 6.97 6.87 1x44A15 GLN 87 HE22 -0.03 -0.02 -0.09 -0.04 7.69 7.51 1x44A15 SER 88 H -0.10 0.49 0.31 -0.55 8.46 8.61 1x44A15 SER 88 HA -0.04 0.21 0.85 -0.75 4.49 4.76 1x44A15 SER 88 HB2 -0.08 0.05 -0.14 -0.04 3.95 3.73 1x44A15 SER 88 HB3 -0.11 -0.05 0.02 -0.04 3.93 3.75 1x44A15 SER 89 H -0.00 0.26 0.25 -0.55 8.46 8.43 1x44A15 SER 89 HA 0.05 0.24 0.87 -0.75 4.49 4.90 1x44A15 SER 89 HB2 0.02 -0.00 -0.07 -0.04 3.95 3.86 1x44A15 SER 89 HB3 -0.00 0.06 -0.14 -0.04 3.93 3.81 1x44A15 ALA 90 H 0.11 0.43 0.15 -0.55 8.40 8.54 1x44A15 ALA 90 HA 0.07 0.09 0.61 -0.75 4.34 4.35 1x44A15 ALA 90 HB3 0.12 0.04 -0.21 -0.04 1.41 1.32 1x44A15 LYS 91 H 0.06 0.13 0.12 -0.55 8.42 8.18 1x44A15 LYS 91 HA 0.09 0.14 0.82 -0.75 4.32 4.62 1x44A15 LYS 91 HB2 0.04 -0.04 0.14 -0.04 1.87 1.97 1x44A15 LYS 91 HB3 0.04 0.06 -0.09 -0.04 1.79 1.76 1x44A15 LYS 91 HG2 0.04 0.03 -0.07 -0.04 1.46 1.42 1x44A15 LYS 91 HG3 0.03 -0.03 -0.10 -0.04 1.46 1.33 1x44A15 LYS 91 HD2 0.02 0.02 -0.05 -0.04 1.69 1.63 1x44A15 LYS 91 HD3 0.02 -0.01 -0.03 -0.04 1.68 1.62 1x44A15 LYS 91 HE2 0.03 0.01 -0.11 -0.04 2.99 2.87 1x44A15 LYS 91 HE3 0.02 0.01 -0.07 -0.04 2.99 2.92 1x44A15 LEU 92 H 0.14 0.30 0.10 -0.55 8.37 8.37 1x44A15 LEU 92 HA 0.06 0.43 1.10 -0.75 4.35 5.19 1x44A15 LEU 92 HB2 0.21 -0.02 -0.00 -0.04 1.64 1.78 1x44A15 LEU 92 HB3 0.30 -0.01 0.27 -0.04 1.64 2.16 1x44A15 LEU 92 HG 0.07 -0.04 -0.33 -0.04 1.64 1.30 1x44A15 LEU 92 HD13 -0.02 0.04 -0.11 -0.04 0.93 0.81 1x44A15 LEU 92 HD23 0.06 0.01 -0.15 -0.04 0.89 0.76 1x44A15 SER 93 H 0.01 0.53 0.27 -0.55 8.46 8.73 1x44A15 SER 93 HA 0.02 0.15 0.82 -0.75 4.49 4.72 1x44A15 SER 93 HB2 -0.02 -0.01 0.12 -0.04 3.95 4.01 1x44A15 SER 93 HB3 -0.03 0.02 -0.06 -0.04 3.93 3.83 1x44A15 VAL 94 H 0.01 0.22 0.12 -0.55 8.24 8.05 1x44A15 VAL 94 HA -0.04 0.33 0.70 -0.75 4.13 4.36 1x44A15 VAL 94 HB 0.02 -0.03 -0.04 -0.04 2.12 2.03 1x44A15 VAL 94 HG13 0.03 -0.04 -0.64 -0.04 0.97 0.28 1x44A15 VAL 94 HG23 0.04 0.02 -0.32 -0.04 0.95 0.65 1x44A15 ASP 95 H -0.14 0.72 0.38 -0.55 8.40 8.81 1x44A15 ASP 95 HA -0.01 0.17 0.89 -0.75 4.63 4.93 1x44A15 ASP 95 HB2 -0.40 0.01 -0.00 -0.04 2.71 2.28 1x44A15 ASP 95 HB3 0.00 0.02 -0.02 -0.04 2.70 2.65 1x44A15 LEU 96 H 0.07 0.20 0.14 -0.55 8.37 8.23 1x44A15 LEU 96 HA 0.11 -0.01 0.80 -0.75 4.35 4.50 1x44A15 LEU 96 HB2 0.05 0.01 0.20 -0.04 1.64 1.86 1x44A15 LEU 96 HB3 0.05 0.09 0.01 -0.04 1.64 1.74 1x44A15 LEU 96 HG 0.04 -0.03 -0.04 -0.04 1.64 1.56 1x44A15 LEU 96 HD13 0.03 0.01 0.03 -0.04 0.93 0.96 1x44A15 LEU 96 HD23 0.03 0.00 0.04 -0.04 0.89 0.93 1x44A15 LYS 97 H 0.12 0.09 0.28 -0.55 8.42 8.37 1x44A15 LYS 97 HA 0.02 0.17 0.74 -0.75 4.32 4.49 1x44A15 LYS 97 HB2 -0.32 -0.04 0.08 -0.04 1.87 1.55 1x44A15 LYS 97 HB3 -0.17 0.01 0.00 -0.04 1.79 1.59 1x44A15 LYS 97 HG2 -0.26 0.04 -0.10 -0.04 1.46 1.10 1x44A15 LYS 97 HG3 -0.37 0.03 0.03 -0.04 1.46 1.11 1x44A15 LYS 97 HD2 -0.77 0.03 -0.03 -0.04 1.69 0.88 1x44A15 LYS 97 HD3 -2.02 -0.04 -0.02 -0.04 1.68 -0.44 1x44A15 LYS 97 HE2 -0.25 0.02 -0.08 -0.04 2.99 2.63 1x44A15 LYS 97 HE3 -0.33 0.01 -0.03 -0.04 2.99 2.60 1x44A15 SER 98 H -0.05 0.18 0.10 -0.55 8.46 8.15 1x44A15 SER 98 HA -0.02 0.13 0.96 -0.75 4.49 4.80 1x44A15 SER 98 HB2 -0.00 -0.01 -0.03 -0.04 3.95 3.86 1x44A15 SER 98 HB3 -0.01 -0.02 0.20 -0.04 3.93 4.06 1x44A15 GLY 99 H -0.03 0.12 0.02 -0.55 8.43 7.99 1x44A15 GLY 99 HA2 -0.05 0.08 0.37 -0.51 4.01 3.89 1x44A15 GLY 99 HA3 -0.04 -0.02 0.38 -0.51 4.01 3.82 1x44A15 PRO 100 HA -0.02 0.12 0.41 -0.51 4.44 4.44 1x44A15 PRO 100 HB2 -0.01 0.02 -0.03 -0.04 2.28 2.22 1x44A15 PRO 100 HB3 -0.02 0.03 0.10 -0.04 2.02 2.09 1x44A15 PRO 100 HG2 -0.02 0.01 0.06 -0.04 2.03 2.04 1x44A15 PRO 100 HG3 -0.02 0.05 0.07 -0.04 2.03 2.09 1x44A15 PRO 100 HD2 -0.03 0.06 0.22 -0.04 3.68 3.89 1x44A15 PRO 100 HD3 -0.03 0.14 0.18 -0.04 3.65 3.90 1x44A15 SER 101 H -0.02 -0.01 -0.25 -0.55 8.46 7.64 1x44A15 SER 101 HA -0.01 -0.03 0.30 -0.75 4.49 3.99 1x44A15 SER 101 HB2 -0.01 0.07 -0.03 -0.04 3.95 3.95 1x44A15 SER 101 HB3 -0.01 -0.05 0.05 -0.04 3.93 3.87 1x44A15 SER 102 H -0.01 0.04 0.15 -0.55 8.46 8.10 1x44A15 SER 102 HA -0.01 0.08 0.54 -0.75 4.49 4.35 1x44A15 SER 102 HB2 -0.00 0.01 0.14 -0.04 3.95 4.05 1x44A15 SER 102 HB3 -0.00 0.00 0.15 -0.04 3.93 4.04 1x44A15 GLY 103 H -0.00 0.14 0.10 -0.55 8.43 8.13 1x44A15 GLY 103 HA2 -0.00 0.09 0.13 -0.51 4.01 3.72 1x44A15 GLY 103 HA3 -0.00 0.04 0.19 -0.51 4.01 3.72