============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. PHE 19 1.000 6.040 1.384 6.402 -99.200 -91.000 PHE 25 1.000 15.626 -9.588 11.034 -99.200 -91.000 PHE 39 1.000 -5.914 -8.341 0.909 -99.200 -91.000 TYR 44 0.840 5.996 1.383 -5.198 -99.200 -91.000 HIS 50 0.900 20.686 -2.401 9.340 -99.200 -91.000 HIS 55 0.900 20.783 -10.405 7.780 -99.200 -91.000 PHE 61 1.000 7.648 2.681 3.173 -99.200 -91.000 PHE 64 1.000 -3.141 -3.273 -2.990 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x4hA3 GLY 1 HA2 0.00 -0.09 0.20 -0.51 4.01 3.61 1x4hA3 GLY 1 HA3 0.00 -0.03 0.14 -0.51 4.01 3.62 1x4hA3 SER 2 H 0.00 0.13 0.05 -0.55 8.46 8.09 1x4hA3 SER 2 HA 0.00 0.20 0.99 -0.75 4.49 4.93 1x4hA3 SER 2 HB2 0.00 -0.04 0.17 -0.04 3.95 4.04 1x4hA3 SER 2 HB3 0.00 -0.00 0.03 -0.04 3.93 3.92 1x4hA3 SER 3 H 0.00 0.36 0.14 -0.55 8.46 8.41 1x4hA3 SER 3 HA 0.00 0.08 0.46 -0.75 4.49 4.28 1x4hA3 SER 3 HB2 0.00 -0.07 0.09 -0.04 3.95 3.93 1x4hA3 SER 3 HB3 0.00 0.15 -0.24 -0.04 3.93 3.80 1x4hA3 GLY 4 H 0.00 0.13 0.08 -0.55 8.43 8.10 1x4hA3 GLY 4 HA2 0.00 -0.06 0.37 -0.51 4.01 3.81 1x4hA3 GLY 4 HA3 0.00 0.23 0.65 -0.51 4.01 4.38 1x4hA3 SER 5 H 0.00 0.09 0.12 -0.55 8.46 8.13 1x4hA3 SER 5 HA 0.00 0.11 0.55 -0.75 4.49 4.40 1x4hA3 SER 5 HB2 0.00 0.01 0.11 -0.04 3.95 4.03 1x4hA3 SER 5 HB3 0.00 0.02 -0.05 -0.04 3.93 3.86 1x4hA3 SER 6 H 0.00 0.05 0.13 -0.55 8.46 8.09 1x4hA3 SER 6 HA 0.00 0.16 0.46 -0.75 4.49 4.35 1x4hA3 SER 6 HB2 0.00 -0.14 0.16 -0.04 3.95 3.93 1x4hA3 SER 6 HB3 0.00 0.09 0.00 -0.04 3.93 3.98 1x4hA3 GLY 7 H 0.00 -0.02 -0.07 -0.55 8.43 7.79 1x4hA3 GLY 7 HA2 0.00 0.01 0.27 -0.51 4.01 3.78 1x4hA3 GLY 7 HA3 0.00 0.17 0.51 -0.51 4.01 4.18 1x4hA3 LEU 8 H 0.00 0.04 0.06 -0.55 8.37 7.93 1x4hA3 LEU 8 HA 0.00 0.07 0.39 -0.75 4.35 4.06 1x4hA3 LEU 8 HB2 0.00 0.03 0.07 -0.04 1.64 1.70 1x4hA3 LEU 8 HB3 0.00 -0.05 0.11 -0.04 1.64 1.66 1x4hA3 LEU 8 HG 0.00 -0.01 -0.60 -0.04 1.64 0.99 1x4hA3 LEU 8 HD13 0.01 -0.01 -0.19 -0.04 0.93 0.69 1x4hA3 LEU 8 HD23 0.00 0.01 -0.07 -0.04 0.89 0.80 1x4hA3 PRO 9 HA 0.00 0.14 0.47 -0.51 4.44 4.54 1x4hA3 PRO 9 HB2 0.00 0.05 0.01 -0.04 2.28 2.29 1x4hA3 PRO 9 HB3 0.00 0.05 0.13 -0.04 2.02 2.15 1x4hA3 PRO 9 HG2 0.00 0.00 0.17 -0.04 2.03 2.16 1x4hA3 PRO 9 HG3 0.00 0.05 0.11 -0.04 2.03 2.16 1x4hA3 PRO 9 HD2 0.00 0.03 0.23 -0.04 3.68 3.91 1x4hA3 PRO 9 HD3 0.00 0.16 0.21 -0.04 3.65 3.99 1x4hA3 SER 10 H 0.00 0.15 -0.02 -0.55 8.46 8.05 1x4hA3 SER 10 HA 0.00 0.11 0.48 -0.75 4.49 4.33 1x4hA3 SER 10 HB2 0.00 0.05 0.00 -0.04 3.95 3.96 1x4hA3 SER 10 HB3 0.00 0.13 -0.26 -0.04 3.93 3.76 1x4hA3 ASP 11 H 0.01 0.19 0.06 -0.55 8.40 8.11 1x4hA3 ASP 11 HA 0.01 -0.05 0.48 -0.75 4.63 4.31 1x4hA3 ASP 11 HB2 0.01 0.02 0.12 -0.04 2.71 2.81 1x4hA3 ASP 11 HB3 0.01 0.06 0.09 -0.04 2.70 2.82 1x4hA3 VAL 12 H 0.01 -0.01 0.28 -0.55 8.24 7.97 1x4hA3 VAL 12 HA 0.01 0.26 0.88 -0.75 4.13 4.53 1x4hA3 VAL 12 HB 0.01 0.09 -0.01 -0.04 2.12 2.17 1x4hA3 VAL 12 HG13 0.01 -0.04 0.15 -0.04 0.97 1.05 1x4hA3 VAL 12 HG23 0.01 -0.01 -0.07 -0.04 0.95 0.84 1x4hA3 THR 13 H 0.01 -0.03 0.19 -0.55 8.28 7.91 1x4hA3 THR 13 HA 0.02 -0.03 0.38 -0.75 4.39 4.00 1x4hA3 THR 13 HB 0.03 0.04 0.22 -0.04 4.32 4.56 1x4hA3 THR 13 HG23 0.02 -0.02 0.02 -0.04 1.22 1.20 1x4hA3 GLU 14 H 0.02 0.13 -0.12 -0.55 8.60 8.08 1x4hA3 GLU 14 HA 0.04 0.09 0.53 -0.75 4.29 4.20 1x4hA3 GLU 14 HB2 0.02 0.32 -0.32 -0.04 2.09 2.07 1x4hA3 GLU 14 HB3 0.02 -0.03 -0.12 -0.04 1.99 1.82 1x4hA3 GLU 14 HG2 0.04 -0.16 0.11 -0.04 2.34 2.29 1x4hA3 GLU 14 HG3 0.04 0.05 0.20 -0.04 2.34 2.59 1x4hA3 GLY 15 H 0.05 0.12 0.17 -0.55 8.43 8.22 1x4hA3 GLY 15 HA2 0.04 0.04 0.30 -0.51 4.01 3.87 1x4hA3 GLY 15 HA3 0.03 0.23 0.92 -0.51 4.01 4.68 1x4hA3 LYS 16 H 0.07 0.04 0.11 -0.55 8.42 8.09 1x4hA3 LYS 16 HA 0.05 0.23 0.98 -0.75 4.32 4.83 1x4hA3 LYS 16 HB2 0.13 0.03 0.01 -0.04 1.87 2.00 1x4hA3 LYS 16 HB3 0.08 0.00 -0.10 -0.04 1.79 1.74 1x4hA3 LYS 16 HG2 0.04 -0.01 -0.33 -0.04 1.46 1.12 1x4hA3 LYS 16 HG3 0.06 -0.12 -0.36 -0.04 1.46 0.99 1x4hA3 LYS 16 HD2 0.10 0.30 -0.42 -0.04 1.69 1.63 1x4hA3 LYS 16 HD3 0.09 -0.26 -0.90 -0.04 1.68 0.56 1x4hA3 LYS 16 HE2 0.05 0.26 -0.30 -0.04 2.99 2.97 1x4hA3 LYS 16 HE3 0.04 -0.11 -0.22 -0.04 2.99 2.65 1x4hA3 THR 17 H 0.07 0.29 0.20 -0.55 8.28 8.30 1x4hA3 THR 17 HA 0.12 0.23 0.96 -0.75 4.39 4.95 1x4hA3 THR 17 HB 0.10 0.31 -0.06 -0.04 4.32 4.63 1x4hA3 THR 17 HG23 0.18 -0.06 -0.13 -0.04 1.22 1.17 1x4hA3 VAL 18 H 0.13 0.53 0.29 -0.55 8.24 8.64 1x4hA3 VAL 18 HA 0.10 0.15 0.62 -0.75 4.13 4.25 1x4hA3 VAL 18 HB 0.08 0.04 -0.10 -0.04 2.12 2.10 1x4hA3 VAL 18 HG13 0.26 0.03 -0.34 -0.04 0.97 0.87 1x4hA3 VAL 18 HG23 0.05 0.03 -0.12 -0.04 0.95 0.87 1x4hA3 PHE 19 H 0.14 0.66 0.34 -0.55 8.34 8.92 1x4hA3 PHE 19 HA -0.25 0.26 1.27 -0.75 4.62 5.15 1x4hA3 PHE 19 HB2 0.01 -0.11 0.06 -0.04 3.15 3.07 1x4hA3 PHE 19 HB3 -0.07 0.03 0.19 -0.04 3.06 3.17 1x4hA3 PHE 19 HD2 -1.12 -0.00 -0.09 -0.04 7.28 6.02 1x4hA3 PHE 19 HE2 -0.68 -0.06 -0.14 -0.04 7.38 6.46 1x4hA3 PHE 19 HZ -0.14 -0.03 -0.07 -0.04 7.32 7.03 1x4hA3 ILE 20 H -0.52 0.61 0.35 -0.55 8.25 8.14 1x4hA3 ILE 20 HA -0.32 0.34 0.70 -0.75 4.18 4.16 1x4hA3 ILE 20 HB -0.29 -0.13 -0.00 -0.04 1.89 1.43 1x4hA3 ILE 20 HG12 -0.10 0.03 -0.16 -0.04 1.49 1.21 1x4hA3 ILE 20 HG13 -0.14 -0.03 -0.30 -0.04 1.21 0.71 1x4hA3 ILE 20 HG23 -0.16 0.04 -0.21 -0.04 0.93 0.56 1x4hA3 ILE 20 HD13 -0.13 -0.01 -0.18 -0.04 0.88 0.51 1x4hA3 ARG 21 H -0.29 0.38 0.31 -0.55 8.46 8.30 1x4hA3 ARG 21 HA -0.40 0.17 1.09 -0.75 4.34 4.44 1x4hA3 ARG 21 HB2 -0.18 0.07 0.15 -0.04 1.90 1.90 1x4hA3 ARG 21 HB3 -0.12 -0.00 0.08 -0.04 1.80 1.72 1x4hA3 ARG 21 HG2 -0.11 -0.01 0.04 -0.04 1.67 1.54 1x4hA3 ARG 21 HG3 -0.51 0.01 -0.25 -0.04 1.67 0.88 1x4hA3 ARG 21 HD2 0.24 -0.02 -0.06 -0.04 3.22 3.34 1x4hA3 ARG 21 HD3 0.03 0.01 -0.05 -0.04 3.22 3.17 1x4hA3 ASN 22 H -0.13 0.22 0.28 -0.55 8.53 8.36 1x4hA3 ASN 22 HA -0.10 0.01 0.43 -0.75 4.76 4.35 1x4hA3 ASN 22 HB2 -0.08 -0.13 -0.13 -0.04 2.88 2.51 1x4hA3 ASN 22 HB3 -0.09 0.46 0.43 -0.04 2.79 3.55 1x4hA3 ASN 22 HD21 -0.07 0.21 0.16 -0.04 7.03 7.30 1x4hA3 ASN 22 HD22 -0.06 -0.06 0.09 -0.04 7.74 7.66 1x4hA3 LEU 23 H -0.14 0.39 -0.02 -0.55 8.37 8.06 1x4hA3 LEU 23 HA -0.11 0.18 0.52 -0.75 4.35 4.18 1x4hA3 LEU 23 HB2 -0.10 -0.13 -0.39 -0.04 1.64 0.98 1x4hA3 LEU 23 HB3 -0.08 0.00 -0.20 -0.04 1.64 1.33 1x4hA3 LEU 23 HG -0.18 0.06 -0.53 -0.04 1.64 0.95 1x4hA3 LEU 23 HD13 -0.13 -0.02 -0.40 -0.04 0.93 0.33 1x4hA3 LEU 23 HD23 -0.09 0.01 -0.19 -0.04 0.89 0.57 1x4hA3 SER 24 H -0.09 0.12 0.06 -0.55 8.46 8.01 1x4hA3 SER 24 HA -0.27 0.20 0.77 -0.75 4.49 4.43 1x4hA3 SER 24 HB2 -0.08 0.21 0.02 -0.04 3.95 4.06 1x4hA3 SER 24 HB3 -0.04 -0.15 0.07 -0.04 3.93 3.77 1x4hA3 PHE 25 H -0.50 0.24 0.11 -0.55 8.34 7.65 1x4hA3 PHE 25 HA 0.04 -0.00 0.32 -0.75 4.62 4.23 1x4hA3 PHE 25 HB2 -0.00 -0.03 0.11 -0.04 3.15 3.19 1x4hA3 PHE 25 HB3 0.05 -0.01 0.06 -0.04 3.06 3.12 1x4hA3 PHE 25 HD2 0.01 -0.03 0.03 -0.04 7.28 7.25 1x4hA3 PHE 25 HE2 0.00 0.11 -0.01 -0.04 7.38 7.43 1x4hA3 PHE 25 HZ -0.01 0.02 0.01 -0.04 7.32 7.29 1x4hA3 ASP 26 H 0.13 0.02 -0.32 -0.55 8.40 7.68 1x4hA3 ASP 26 HA 0.10 0.05 0.36 -0.75 4.63 4.38 1x4hA3 ASP 26 HB2 0.04 0.00 -0.02 -0.04 2.71 2.69 1x4hA3 ASP 26 HB3 0.07 -0.00 0.06 -0.04 2.70 2.78 1x4hA3 SER 27 H 0.03 0.18 -0.32 -0.55 8.46 7.80 1x4hA3 SER 27 HA 0.01 -0.10 0.27 -0.75 4.49 3.92 1x4hA3 SER 27 HB2 -0.01 -0.11 0.01 -0.04 3.95 3.80 1x4hA3 SER 27 HB3 -0.02 -0.05 0.14 -0.04 3.93 3.96 1x4hA3 GLU 28 H 0.01 0.04 0.18 -0.55 8.60 8.28 1x4hA3 GLU 28 HA 0.03 0.29 0.87 -0.75 4.29 4.73 1x4hA3 GLU 28 HB2 0.02 -0.21 0.11 -0.04 2.09 1.96 1x4hA3 GLU 28 HB3 0.02 -0.02 0.12 -0.04 1.99 2.08 1x4hA3 GLU 28 HG2 0.04 0.34 -0.12 -0.04 2.34 2.55 1x4hA3 GLU 28 HG3 0.03 -0.01 -0.15 -0.04 2.34 2.17 1x4hA3 GLU 29 H 0.03 0.30 0.13 -0.55 8.60 8.51 1x4hA3 GLU 29 HA 0.02 0.04 0.25 -0.75 4.29 3.84 1x4hA3 GLU 29 HB2 0.04 0.06 0.16 -0.04 2.09 2.31 1x4hA3 GLU 29 HB3 0.03 0.02 0.06 -0.04 1.99 2.05 1x4hA3 GLU 29 HG2 0.03 -0.01 -0.09 -0.04 2.34 2.23 1x4hA3 GLU 29 HG3 0.05 -0.12 -0.13 -0.04 2.34 2.09 1x4hA3 GLU 30 H 0.01 0.06 -0.36 -0.55 8.60 7.77 1x4hA3 GLU 30 HA 0.00 0.10 0.39 -0.75 4.29 4.03 1x4hA3 GLU 30 HB2 0.01 -0.02 0.04 -0.04 2.09 2.08 1x4hA3 GLU 30 HB3 0.01 0.07 0.04 -0.04 1.99 2.06 1x4hA3 GLU 30 HG2 0.01 0.00 0.03 -0.04 2.34 2.35 1x4hA3 GLU 30 HG3 0.01 -0.05 0.03 -0.04 2.34 2.30 1x4hA3 ALA 31 H 0.01 0.06 -0.08 -0.55 8.40 7.84 1x4hA3 ALA 31 HA 0.00 0.08 0.35 -0.75 4.34 4.02 1x4hA3 ALA 31 HB3 0.00 0.00 0.08 -0.04 1.41 1.45 1x4hA3 LEU 32 H -0.00 0.52 -0.07 -0.55 8.37 8.27 1x4hA3 LEU 32 HA -0.01 0.02 0.24 -0.75 4.35 3.84 1x4hA3 LEU 32 HB2 -0.02 -0.04 -0.11 -0.04 1.64 1.43 1x4hA3 LEU 32 HB3 -0.01 0.07 -0.05 -0.04 1.64 1.60 1x4hA3 LEU 32 HG -0.05 -0.00 -0.13 -0.04 1.64 1.42 1x4hA3 LEU 32 HD13 -0.04 -0.01 -0.22 -0.04 0.93 0.62 1x4hA3 LEU 32 HD23 -0.05 0.01 -0.41 -0.04 0.89 0.40 1x4hA3 GLY 33 H -0.02 0.49 -0.34 -0.55 8.43 8.01 1x4hA3 GLY 33 HA2 -0.06 -0.02 0.44 -0.51 4.01 3.86 1x4hA3 GLY 33 HA3 -0.04 0.10 0.31 -0.51 4.01 3.87 1x4hA3 GLU 34 H -0.01 0.67 0.09 -0.55 8.60 8.80 1x4hA3 GLU 34 HA -0.01 -0.04 0.33 -0.75 4.29 3.81 1x4hA3 GLU 34 HB2 -0.00 0.08 0.17 -0.04 2.09 2.30 1x4hA3 GLU 34 HB3 -0.00 -0.03 0.01 -0.04 1.99 1.93 1x4hA3 GLU 34 HG2 -0.01 0.05 0.07 -0.04 2.34 2.42 1x4hA3 GLU 34 HG3 -0.00 -0.06 -0.02 -0.04 2.34 2.22 1x4hA3 VAL 35 H 0.01 0.31 -1.05 -0.55 8.24 6.96 1x4hA3 VAL 35 HA 0.02 0.07 0.55 -0.75 4.13 4.01 1x4hA3 VAL 35 HB 0.03 0.28 0.11 -0.04 2.12 2.50 1x4hA3 VAL 35 HG13 0.09 -0.02 -0.13 -0.04 0.97 0.86 1x4hA3 VAL 35 HG23 0.01 -0.01 -0.14 -0.04 0.95 0.77 1x4hA3 LEU 36 H 0.05 0.40 0.15 -0.55 8.37 8.42 1x4hA3 LEU 36 HA 0.45 0.09 0.51 -0.75 4.35 4.65 1x4hA3 LEU 36 HB2 -0.08 0.02 0.09 -0.04 1.64 1.63 1x4hA3 LEU 36 HB3 0.19 -0.07 -0.02 -0.04 1.64 1.70 1x4hA3 LEU 36 HG 0.02 0.25 0.09 -0.04 1.64 1.96 1x4hA3 LEU 36 HD13 -0.05 -0.04 -0.13 -0.04 0.93 0.67 1x4hA3 LEU 36 HD23 0.09 -0.01 -0.10 -0.04 0.89 0.83 1x4hA3 GLN 37 H 0.01 0.73 -0.02 -0.55 8.47 8.65 1x4hA3 GLN 37 HA 0.00 0.21 0.29 -0.75 4.36 4.11 1x4hA3 GLN 37 HB2 0.00 0.12 -0.05 -0.04 2.15 2.17 1x4hA3 GLN 37 HB3 0.00 -0.03 -0.11 -0.04 2.02 1.84 1x4hA3 GLN 37 HG2 -0.08 -0.10 0.02 -0.04 2.40 2.21 1x4hA3 GLN 37 HG3 -0.04 0.05 -0.34 -0.04 2.39 2.02 1x4hA3 GLN 37 HE21 -0.04 -0.04 -0.08 -0.04 6.97 6.77 1x4hA3 GLN 37 HE22 -0.02 0.02 -0.03 -0.04 7.69 7.62 1x4hA3 GLN 38 H 0.04 0.23 -0.78 -0.55 8.47 7.41 1x4hA3 GLN 38 HA -0.05 -0.02 0.24 -0.75 4.36 3.77 1x4hA3 GLN 38 HB2 -0.20 -0.06 0.03 -0.04 2.15 1.88 1x4hA3 GLN 38 HB3 -0.10 0.08 0.06 -0.04 2.02 2.03 1x4hA3 GLN 38 HG2 -0.24 0.17 0.06 -0.04 2.40 2.35 1x4hA3 GLN 38 HG3 -1.03 -0.01 -0.36 -0.04 2.39 0.94 1x4hA3 GLN 38 HE21 -0.08 0.10 0.12 -0.04 6.97 7.07 1x4hA3 GLN 38 HE22 -0.09 -0.09 0.03 -0.04 7.69 7.49 1x4hA3 PHE 39 H 0.27 0.55 -0.36 -0.55 8.34 8.25 1x4hA3 PHE 39 HA 0.04 0.06 0.50 -0.75 4.62 4.47 1x4hA3 PHE 39 HB2 0.26 0.07 0.04 -0.04 3.15 3.47 1x4hA3 PHE 39 HB3 -0.05 -0.10 -0.10 -0.04 3.06 2.78 1x4hA3 PHE 39 HD2 0.06 0.02 -0.00 -0.04 7.28 7.32 1x4hA3 PHE 39 HE2 0.01 -0.00 -0.02 -0.04 7.38 7.33 1x4hA3 PHE 39 HZ 0.00 0.00 -0.04 -0.04 7.32 7.24 1x4hA3 GLY 40 H 0.50 0.35 -0.07 -0.55 8.43 8.66 1x4hA3 GLY 40 HA2 0.18 0.09 0.42 -0.51 4.01 4.19 1x4hA3 GLY 40 HA3 0.36 -0.13 0.26 -0.51 4.01 3.99 1x4hA3 ASP 41 H 0.12 0.10 0.11 -0.55 8.40 8.18 1x4hA3 ASP 41 HA 0.01 0.06 0.39 -0.75 4.63 4.34 1x4hA3 ASP 41 HB2 0.06 -0.10 0.12 -0.04 2.71 2.75 1x4hA3 ASP 41 HB3 0.02 0.09 -0.05 -0.04 2.70 2.73 1x4hA3 LEU 42 H -0.09 0.12 0.19 -0.55 8.37 8.05 1x4hA3 LEU 42 HA -0.37 0.13 0.80 -0.75 4.35 4.16 1x4hA3 LEU 42 HB2 -0.16 -0.03 0.10 -0.04 1.64 1.51 1x4hA3 LEU 42 HB3 -0.23 -0.04 -0.10 -0.04 1.64 1.23 1x4hA3 LEU 42 HG -0.59 0.15 -0.15 -0.04 1.64 1.01 1x4hA3 LEU 42 HD13 -0.16 -0.04 0.00 -0.04 0.93 0.69 1x4hA3 LEU 42 HD23 -0.72 -0.03 -0.10 -0.04 0.89 0.00 1x4hA3 LYS 43 H -0.12 0.45 0.05 -0.55 8.42 8.25 1x4hA3 LYS 43 HA 0.03 0.10 0.43 -0.75 4.32 4.12 1x4hA3 LYS 43 HB2 0.06 0.05 -0.12 -0.04 1.87 1.81 1x4hA3 LYS 43 HB3 0.08 -0.09 -0.04 -0.04 1.79 1.70 1x4hA3 LYS 43 HG2 0.16 -0.02 -0.06 -0.04 1.46 1.49 1x4hA3 LYS 43 HG3 0.17 0.01 -0.34 -0.04 1.46 1.26 1x4hA3 LYS 43 HD2 0.06 0.01 0.03 -0.04 1.69 1.75 1x4hA3 LYS 43 HD3 0.06 0.02 -0.01 -0.04 1.68 1.71 1x4hA3 LYS 43 HE2 0.04 0.01 0.00 -0.04 2.99 3.00 1x4hA3 LYS 43 HE3 0.06 -0.01 -0.02 -0.04 2.99 2.97 1x4hA3 TYR 44 H -0.12 0.16 0.10 -0.55 8.29 7.89 1x4hA3 TYR 44 HA -0.01 0.15 0.55 -0.75 4.56 4.50 1x4hA3 TYR 44 HB2 0.00 0.04 0.04 -0.04 3.06 3.10 1x4hA3 TYR 44 HB3 0.00 0.05 -0.34 -0.04 2.98 2.64 1x4hA3 TYR 44 HD2 0.02 0.01 -0.25 -0.04 7.15 6.89 1x4hA3 TYR 44 HE2 0.05 0.02 -0.12 -0.04 6.85 6.75 1x4hA3 VAL 45 H 0.12 0.25 0.10 -0.55 8.24 8.16 1x4hA3 VAL 45 HA -0.18 0.20 1.08 -0.75 4.13 4.47 1x4hA3 VAL 45 HB -0.10 -0.01 -0.05 -0.04 2.12 1.92 1x4hA3 VAL 45 HG13 0.01 -0.00 0.06 -0.04 0.97 1.00 1x4hA3 VAL 45 HG23 -0.02 -0.02 -0.11 -0.04 0.95 0.76 1x4hA3 ARG 46 H 0.09 0.73 0.33 -0.55 8.46 9.06 1x4hA3 ARG 46 HA 0.13 0.13 0.95 -0.75 4.34 4.80 1x4hA3 ARG 46 HB2 0.33 -0.02 -0.14 -0.04 1.90 2.04 1x4hA3 ARG 46 HB3 0.30 -0.02 0.06 -0.04 1.80 2.10 1x4hA3 ARG 46 HG2 0.13 -0.02 -0.12 -0.04 1.67 1.63 1x4hA3 ARG 46 HG3 0.11 0.04 0.05 -0.04 1.67 1.83 1x4hA3 ARG 46 HD2 0.05 0.00 -0.05 -0.04 3.22 3.18 1x4hA3 ARG 46 HD3 0.08 -0.02 -0.06 -0.04 3.22 3.18 1x4hA3 VAL 47 H 0.10 0.22 0.12 -0.55 8.24 8.14 1x4hA3 VAL 47 HA 0.14 0.07 1.13 -0.75 4.13 4.72 1x4hA3 VAL 47 HB 0.05 -0.03 -0.08 -0.04 2.12 2.01 1x4hA3 VAL 47 HG13 0.06 -0.01 0.09 -0.04 0.97 1.08 1x4hA3 VAL 47 HG23 0.06 0.08 -0.15 -0.04 0.95 0.90 1x4hA3 VAL 48 H 0.24 0.12 0.16 -0.55 8.24 8.21 1x4hA3 VAL 48 HA 0.12 0.03 0.44 -0.75 4.13 3.97 1x4hA3 VAL 48 HB 0.24 -0.02 0.09 -0.04 2.12 2.39 1x4hA3 VAL 48 HG13 0.25 0.01 0.05 -0.04 0.97 1.25 1x4hA3 VAL 48 HG23 0.10 0.04 -0.06 -0.04 0.95 0.99 1x4hA3 LEU 49 H 0.08 0.11 0.24 -0.55 8.37 8.26 1x4hA3 LEU 49 HA 0.12 -0.02 0.83 -0.75 4.35 4.52 1x4hA3 LEU 49 HB2 0.07 -0.01 0.06 -0.04 1.64 1.72 1x4hA3 LEU 49 HB3 0.09 0.19 0.05 -0.04 1.64 1.93 1x4hA3 LEU 49 HG 0.07 0.10 0.08 -0.04 1.64 1.85 1x4hA3 LEU 49 HD13 0.04 -0.02 0.06 -0.04 0.93 0.97 1x4hA3 LEU 49 HD23 0.09 0.01 -0.06 -0.04 0.89 0.88 1x4hA3 HIS 50 H 0.20 0.49 0.04 -0.55 8.41 8.60 1x4hA3 HIS 50 HA 0.07 0.05 0.38 -0.75 4.63 4.37 1x4hA3 HIS 50 HB2 0.09 0.22 0.01 -0.04 3.26 3.54 1x4hA3 HIS 50 HB3 0.04 -0.13 0.07 -0.04 3.20 3.14 1x4hA3 HIS 50 HD2 0.10 0.10 0.01 -0.04 6.97 7.14 1x4hA3 HIS 50 HE1 0.03 0.02 -0.00 -0.04 7.75 7.76 1x4hA3 PRO 51 HA 0.04 0.12 0.39 -0.51 4.44 4.48 1x4hA3 PRO 51 HB2 0.02 0.02 0.11 -0.04 2.28 2.38 1x4hA3 PRO 51 HB3 -0.01 0.03 0.14 -0.04 2.02 2.13 1x4hA3 PRO 51 HG2 -0.07 0.00 0.00 -0.04 2.03 1.93 1x4hA3 PRO 51 HG3 -0.12 0.03 0.07 -0.04 2.03 1.98 1x4hA3 PRO 51 HD2 -0.99 0.03 0.21 -0.04 3.68 2.88 1x4hA3 PRO 51 HD3 -0.21 0.18 0.19 -0.04 3.65 3.78 1x4hA3 ASP 52 H 0.36 -0.09 -0.89 -0.55 8.40 7.24 1x4hA3 ASP 52 HA 0.08 0.21 0.89 -0.75 4.63 5.06 1x4hA3 ASP 52 HB2 0.14 0.04 -0.10 -0.04 2.71 2.75 1x4hA3 ASP 52 HB3 0.18 -0.11 0.06 -0.04 2.70 2.79 1x4hA3 THR 53 H 0.06 -0.04 0.05 -0.55 8.28 7.80 1x4hA3 THR 53 HA -0.06 0.21 0.78 -0.75 4.39 4.57 1x4hA3 THR 53 HB -0.16 -0.11 0.20 -0.04 4.32 4.21 1x4hA3 THR 53 HG23 -0.11 0.03 -0.02 -0.04 1.22 1.08 1x4hA3 GLU 54 H -0.27 0.09 0.18 -0.55 8.60 8.05 1x4hA3 GLU 54 HA -0.04 0.22 0.64 -0.75 4.29 4.36 1x4hA3 GLU 54 HB2 -0.12 0.01 0.10 -0.04 2.09 2.04 1x4hA3 GLU 54 HB3 -0.23 -0.02 0.04 -0.04 1.99 1.74 1x4hA3 GLU 54 HG2 -0.04 -0.01 0.05 -0.04 2.34 2.30 1x4hA3 GLU 54 HG3 -0.03 0.04 0.08 -0.04 2.34 2.39 1x4hA3 HIS 55 H -0.45 -0.09 -0.03 -0.55 8.41 7.29 1x4hA3 HIS 55 HA 0.02 0.07 0.39 -0.75 4.63 4.35 1x4hA3 HIS 55 HB2 -0.18 0.02 0.02 -0.04 3.26 3.08 1x4hA3 HIS 55 HB3 -0.32 0.02 0.10 -0.04 3.20 2.96 1x4hA3 HIS 55 HD2 -0.22 -0.01 0.06 -0.04 6.97 6.75 1x4hA3 HIS 55 HE1 -0.09 0.03 0.02 -0.04 7.75 7.66 1x4hA3 SER 56 H 0.32 0.11 0.20 -0.55 8.46 8.55 1x4hA3 SER 56 HA 0.17 0.11 0.43 -0.75 4.49 4.44 1x4hA3 SER 56 HB2 0.26 -0.08 -0.13 -0.04 3.95 3.96 1x4hA3 SER 56 HB3 0.12 -0.12 -0.06 -0.04 3.93 3.83 1x4hA3 LYS 57 H 0.15 0.35 0.26 -0.55 8.42 8.62 1x4hA3 LYS 57 HA 0.23 0.12 0.56 -0.75 4.32 4.48 1x4hA3 LYS 57 HB2 0.11 0.09 -0.14 -0.04 1.87 1.88 1x4hA3 LYS 57 HB3 0.11 -0.07 0.08 -0.04 1.79 1.87 1x4hA3 LYS 57 HG2 0.08 -0.04 -0.12 -0.04 1.46 1.34 1x4hA3 LYS 57 HG3 0.04 -0.01 0.02 -0.04 1.46 1.46 1x4hA3 LYS 57 HD2 0.01 0.12 -0.28 -0.04 1.69 1.50 1x4hA3 LYS 57 HD3 0.07 -0.03 -0.11 -0.04 1.68 1.57 1x4hA3 LYS 57 HE2 -0.02 -0.02 -0.03 -0.04 2.99 2.87 1x4hA3 LYS 57 HE3 -0.17 -0.02 -0.02 -0.04 2.99 2.74 1x4hA3 GLY 58 H 0.07 0.04 0.07 -0.55 8.43 8.06 1x4hA3 GLY 58 HA2 -0.07 0.10 0.20 -0.51 4.01 3.72 1x4hA3 GLY 58 HA3 -0.00 0.24 0.82 -0.51 4.01 4.56 1x4hA3 CYS 59 H 0.02 0.09 0.21 -0.55 8.50 8.26 1x4hA3 CYS 59 HA -0.29 0.19 0.66 -0.75 4.58 4.38 1x4hA3 CYS 59 HB2 0.14 -0.05 -0.04 -0.04 2.97 2.98 1x4hA3 CYS 59 HB3 -0.92 0.28 0.27 -0.04 2.97 2.56 1x4hA3 ALA 60 H -0.65 0.67 0.38 -0.55 8.40 8.26 1x4hA3 ALA 60 HA 0.08 -0.00 0.83 -0.75 4.34 4.49 1x4hA3 ALA 60 HB3 -0.04 0.03 -0.09 -0.04 1.41 1.26 1x4hA3 PHE 61 H 0.31 0.66 0.46 -0.55 8.34 9.22 1x4hA3 PHE 61 HA 0.21 0.24 1.25 -0.75 4.62 5.57 1x4hA3 PHE 61 HB2 0.19 -0.00 0.15 -0.04 3.15 3.45 1x4hA3 PHE 61 HB3 0.16 0.01 0.06 -0.04 3.06 3.25 1x4hA3 PHE 61 HD2 0.14 -0.04 -0.02 -0.04 7.28 7.32 1x4hA3 PHE 61 HE2 -0.31 -0.00 -0.07 -0.04 7.38 6.96 1x4hA3 PHE 61 HZ -0.66 0.03 -0.07 -0.04 7.32 6.59 1x4hA3 ALA 62 H 0.08 0.75 0.48 -0.55 8.40 9.16 1x4hA3 ALA 62 HA -0.53 0.24 1.01 -0.75 4.34 4.31 1x4hA3 ALA 62 HB3 -0.18 -0.01 0.00 -0.04 1.41 1.18 1x4hA3 GLN 63 H -0.48 0.43 0.35 -0.55 8.47 8.23 1x4hA3 GLN 63 HA 0.00 0.12 0.86 -0.75 4.36 4.59 1x4hA3 GLN 63 HB2 -0.06 0.01 -0.08 -0.04 2.15 1.98 1x4hA3 GLN 63 HB3 -0.01 -0.15 0.11 -0.04 2.02 1.93 1x4hA3 GLN 63 HG2 0.11 -0.01 0.22 -0.04 2.40 2.68 1x4hA3 GLN 63 HG3 0.16 0.13 0.26 -0.04 2.39 2.89 1x4hA3 GLN 63 HE21 0.37 -0.03 0.00 -0.04 6.97 7.27 1x4hA3 GLN 63 HE22 0.16 0.02 -0.00 -0.04 7.69 7.83 1x4hA3 PHE 64 H 0.20 0.21 0.02 -0.55 8.34 8.22 1x4hA3 PHE 64 HA 0.00 0.30 0.91 -0.75 4.62 5.08 1x4hA3 PHE 64 HB2 -0.00 -0.04 -0.07 -0.04 3.15 2.99 1x4hA3 PHE 64 HB3 0.01 -0.14 0.01 -0.04 3.06 2.90 1x4hA3 PHE 64 HD2 0.00 -0.07 -0.28 -0.04 7.28 6.89 1x4hA3 PHE 64 HE2 0.02 0.01 -0.18 -0.04 7.38 7.19 1x4hA3 PHE 64 HZ 0.05 0.09 -0.14 -0.04 7.32 7.28 1x4hA3 MET 65 H 0.25 0.30 0.15 -0.55 8.47 8.62 1x4hA3 MET 65 HA 0.09 0.20 0.73 -0.75 4.52 4.78 1x4hA3 MET 65 HB2 0.10 0.04 0.12 -0.04 2.15 2.38 1x4hA3 MET 65 HB3 0.07 -0.01 0.01 -0.04 2.03 2.06 1x4hA3 MET 65 HG2 0.05 -0.02 -0.23 -0.04 2.63 2.38 1x4hA3 MET 65 HG3 0.04 -0.01 -0.12 -0.04 2.56 2.43 1x4hA3 MET 65 HE3 0.04 0.01 -0.02 -0.04 2.10 2.09 1x4hA3 THR 66 H 0.18 0.06 -0.01 -0.55 8.28 7.96 1x4hA3 THR 66 HA 0.05 0.23 0.85 -0.75 4.39 4.77 1x4hA3 THR 66 HB 0.02 -0.05 0.00 -0.04 4.32 4.25 1x4hA3 THR 66 HG23 0.05 0.04 -0.16 -0.04 1.22 1.10 1x4hA3 GLN 67 H 0.02 0.26 0.03 -0.55 8.47 8.23 1x4hA3 GLN 67 HA -0.00 0.06 0.26 -0.75 4.36 3.92 1x4hA3 GLN 67 HB2 0.00 -0.03 0.12 -0.04 2.15 2.19 1x4hA3 GLN 67 HB3 -0.01 0.08 -0.05 -0.04 2.02 1.99 1x4hA3 GLN 67 HG2 0.01 0.11 -0.08 -0.04 2.40 2.40 1x4hA3 GLN 67 HG3 0.02 -0.05 -0.12 -0.04 2.39 2.21 1x4hA3 GLN 67 HE21 0.00 0.03 0.01 -0.04 6.97 6.96 1x4hA3 GLN 67 HE22 0.00 0.01 0.02 -0.04 7.69 7.69 1x4hA3 GLU 68 H -0.02 0.10 -0.23 -0.55 8.60 7.90 1x4hA3 GLU 68 HA -0.06 0.07 0.32 -0.75 4.29 3.86 1x4hA3 GLU 68 HB2 -0.02 -0.02 0.07 -0.04 2.09 2.08 1x4hA3 GLU 68 HB3 -0.03 0.06 -0.06 -0.04 1.99 1.92 1x4hA3 GLU 68 HG2 -0.01 0.05 -0.00 -0.04 2.34 2.33 1x4hA3 GLU 68 HG3 -0.03 0.03 -0.00 -0.04 2.34 2.29 1x4hA3 ALA 69 H -0.09 0.22 -0.46 -0.55 8.40 7.52 1x4hA3 ALA 69 HA -0.24 0.13 0.27 -0.75 4.34 3.75 1x4hA3 ALA 69 HB3 -0.21 -0.04 0.03 -0.04 1.41 1.14 1x4hA3 ALA 70 H -0.45 0.23 -0.08 -0.55 8.40 7.56 1x4hA3 ALA 70 HA -0.70 0.01 0.24 -0.75 4.34 3.14 1x4hA3 ALA 70 HB3 -0.06 0.02 0.02 -0.04 1.41 1.36 1x4hA3 GLN 71 H -0.21 0.38 -0.41 -0.55 8.47 7.68 1x4hA3 GLN 71 HA -0.13 -0.01 0.48 -0.75 4.36 3.95 1x4hA3 GLN 71 HB2 -0.10 0.17 0.14 -0.04 2.15 2.32 1x4hA3 GLN 71 HB3 -0.08 -0.04 0.06 -0.04 2.02 1.92 1x4hA3 GLN 71 HG2 -0.08 0.14 -0.07 -0.04 2.40 2.35 1x4hA3 GLN 71 HG3 -0.05 -0.02 -0.01 -0.04 2.39 2.26 1x4hA3 GLN 71 HE21 -0.04 -0.00 0.01 -0.04 6.97 6.90 1x4hA3 GLN 71 HE22 -0.04 0.01 0.02 -0.04 7.69 7.64 1x4hA3 LYS 72 H -0.23 0.69 0.05 -0.55 8.42 8.38 1x4hA3 LYS 72 HA -0.08 -0.02 0.40 -0.75 4.32 3.86 1x4hA3 LYS 72 HB2 -0.11 0.12 0.15 -0.04 1.87 1.99 1x4hA3 LYS 72 HB3 0.18 -0.01 0.06 -0.04 1.79 1.97 1x4hA3 LYS 72 HG2 0.01 -0.04 0.04 -0.04 1.46 1.42 1x4hA3 LYS 72 HG3 -0.06 0.13 0.05 -0.04 1.46 1.54 1x4hA3 LYS 72 HD2 0.00 -0.04 -0.13 -0.04 1.69 1.49 1x4hA3 LYS 72 HD3 0.07 0.05 0.00 -0.04 1.68 1.77 1x4hA3 LYS 72 HE2 0.00 -0.01 -0.02 -0.04 2.99 2.92 1x4hA3 LYS 72 HE3 -0.01 -0.14 -0.10 -0.04 2.99 2.70 1x4hA3 CYS 73 H -0.51 0.36 -0.60 -0.55 8.50 7.20 1x4hA3 CYS 73 HA -1.84 0.11 0.50 -0.75 4.58 2.61 1x4hA3 CYS 73 HB2 -0.52 -0.02 -0.03 -0.04 2.97 2.37 1x4hA3 CYS 73 HB3 -0.41 0.19 0.08 -0.04 2.97 2.79 1x4hA3 LEU 74 H -0.27 0.37 -0.11 -0.55 8.37 7.82 1x4hA3 LEU 74 HA -0.13 0.09 0.52 -0.75 4.35 4.08 1x4hA3 LEU 74 HB2 -0.10 0.02 0.28 -0.04 1.64 1.79 1x4hA3 LEU 74 HB3 -0.07 -0.00 0.09 -0.04 1.64 1.62 1x4hA3 LEU 74 HG -0.14 0.33 0.16 -0.04 1.64 1.95 1x4hA3 LEU 74 HD13 -0.06 -0.03 0.05 -0.04 0.93 0.86 1x4hA3 LEU 74 HD23 -0.06 -0.03 -0.16 -0.04 0.89 0.60 1x4hA3 ALA 75 H -0.11 0.45 0.09 -0.55 8.40 8.29 1x4hA3 ALA 75 HA -0.04 -0.03 0.32 -0.75 4.34 3.84 1x4hA3 ALA 75 HB3 -0.03 0.04 0.00 -0.04 1.41 1.38 1x4hA3 ALA 76 H -0.11 0.12 -1.08 -0.55 8.40 6.78 1x4hA3 ALA 76 HA 0.06 -0.08 0.44 -0.75 4.34 4.00 1x4hA3 ALA 76 HB3 0.21 0.07 -0.03 -0.04 1.41 1.62 1x4hA3 ALA 77 H -0.10 0.40 0.07 -0.55 8.40 8.23 1x4hA3 ALA 77 HA -0.02 -0.08 0.61 -0.75 4.34 4.09 1x4hA3 ALA 77 HB3 -0.08 0.06 0.31 -0.04 1.41 1.66 1x4hA3 SER 78 H -0.03 0.46 -0.53 -0.55 8.46 7.81 1x4hA3 SER 78 HA -0.02 0.12 0.92 -0.75 4.49 4.76 1x4hA3 SER 78 HB2 -0.03 0.08 -0.02 -0.04 3.95 3.94 1x4hA3 SER 78 HB3 -0.02 -0.06 0.14 -0.04 3.93 3.95 1x4hA3 LEU 79 H -0.01 0.26 0.13 -0.55 8.37 8.20 1x4hA3 LEU 79 HA 0.00 -0.07 0.40 -0.75 4.35 3.92 1x4hA3 LEU 79 HB2 -0.00 0.06 0.10 -0.04 1.64 1.76 1x4hA3 LEU 79 HB3 -0.00 -0.01 0.19 -0.04 1.64 1.77 1x4hA3 LEU 79 HG -0.01 0.02 0.15 -0.04 1.64 1.75 1x4hA3 LEU 79 HD13 -0.01 -0.05 -0.13 -0.04 0.93 0.71 1x4hA3 LEU 79 HD23 -0.01 0.01 0.01 -0.04 0.89 0.86 1x4hA3 GLU 80 H -0.01 -0.11 -0.75 -0.55 8.60 7.18 1x4hA3 GLU 80 HA -0.01 0.09 0.49 -0.75 4.29 4.11 1x4hA3 GLU 80 HB2 -0.01 -0.04 0.04 -0.04 2.09 2.04 1x4hA3 GLU 80 HB3 -0.01 -0.04 0.01 -0.04 1.99 1.91 1x4hA3 GLU 80 HG2 -0.01 -0.03 -0.04 -0.04 2.34 2.22 1x4hA3 GLU 80 HG3 -0.01 0.05 -0.07 -0.04 2.34 2.27 1x4hA3 ALA 81 H -0.01 0.25 -0.07 -0.55 8.40 8.02 1x4hA3 ALA 81 HA -0.01 0.02 0.43 -0.75 4.34 4.04 1x4hA3 ALA 81 HB3 -0.01 0.02 0.15 -0.04 1.41 1.52 1x4hA3 GLU 82 H -0.00 0.07 0.08 -0.55 8.60 8.20 1x4hA3 GLU 82 HA 0.00 0.20 0.72 -0.75 4.29 4.46 1x4hA3 GLU 82 HB2 0.00 -0.04 0.23 -0.04 2.09 2.24 1x4hA3 GLU 82 HB3 0.00 0.02 0.13 -0.04 1.99 2.11 1x4hA3 GLU 82 HG2 -0.00 -0.05 -0.00 -0.04 2.34 2.25 1x4hA3 GLU 82 HG3 -0.00 -0.03 0.05 -0.04 2.34 2.32 1x4hA3 GLY 83 H 0.01 0.34 -0.28 -0.55 8.43 7.96 1x4hA3 GLY 83 HA2 0.03 0.11 0.65 -0.51 4.01 4.28 1x4hA3 GLY 83 HA3 0.04 0.02 0.12 -0.51 4.01 3.69 1x4hA3 GLY 84 H 0.03 0.22 -0.05 -0.55 8.43 8.09 1x4hA3 GLY 84 HA2 0.02 -0.06 0.37 -0.51 4.01 3.83 1x4hA3 GLY 84 HA3 0.03 0.14 0.67 -0.51 4.01 4.33 1x4hA3 GLY 85 H 0.01 0.02 0.11 -0.55 8.43 8.02 1x4hA3 GLY 85 HA2 0.01 0.14 0.22 -0.51 4.01 3.87 1x4hA3 GLY 85 HA3 0.00 -0.11 0.31 -0.51 4.01 3.70 1x4hA3 LEU 86 H 0.01 0.15 0.30 -0.55 8.37 8.28 1x4hA3 LEU 86 HA 0.03 0.18 0.82 -0.75 4.35 4.63 1x4hA3 LEU 86 HB2 0.02 0.03 0.20 -0.04 1.64 1.86 1x4hA3 LEU 86 HB3 0.03 -0.08 -0.01 -0.04 1.64 1.54 1x4hA3 LEU 86 HG 0.10 0.00 0.01 -0.04 1.64 1.72 1x4hA3 LEU 86 HD13 0.19 0.09 -0.31 -0.04 0.93 0.85 1x4hA3 LEU 86 HD23 0.19 -0.01 -0.06 -0.04 0.89 0.96 1x4hA3 LYS 87 H 0.01 0.27 0.18 -0.55 8.42 8.33 1x4hA3 LYS 87 HA -0.02 0.38 0.75 -0.75 4.32 4.68 1x4hA3 LYS 87 HB2 -0.01 0.05 -0.03 -0.04 1.87 1.84 1x4hA3 LYS 87 HB3 -0.01 -0.25 -0.14 -0.04 1.79 1.34 1x4hA3 LYS 87 HG2 -0.02 0.13 -0.30 -0.04 1.46 1.24 1x4hA3 LYS 87 HG3 -0.01 0.09 -0.46 -0.04 1.46 1.04 1x4hA3 LYS 87 HD2 -0.01 -0.04 -0.16 -0.04 1.69 1.43 1x4hA3 LYS 87 HD3 -0.02 -0.05 -0.27 -0.04 1.68 1.30 1x4hA3 LYS 87 HE2 -0.01 0.02 -0.14 -0.04 2.99 2.82 1x4hA3 LYS 87 HE3 -0.01 0.03 -0.11 -0.04 2.99 2.86 1x4hA3 LEU 88 H -0.03 0.74 0.18 -0.55 8.37 8.72 1x4hA3 LEU 88 HA -0.01 0.19 0.98 -0.75 4.35 4.76 1x4hA3 LEU 88 HB2 -0.02 0.06 -0.07 -0.04 1.64 1.56 1x4hA3 LEU 88 HB3 -0.03 -0.02 0.16 -0.04 1.64 1.70 1x4hA3 LEU 88 HG -0.01 -0.00 -0.09 -0.04 1.64 1.49 1x4hA3 LEU 88 HD13 -0.00 0.03 -0.10 -0.04 0.93 0.82 1x4hA3 LEU 88 HD23 -0.02 -0.04 -0.05 -0.04 0.89 0.75 1x4hA3 ASP 89 H -0.01 0.25 0.05 -0.55 8.40 8.15 1x4hA3 ASP 89 HA -0.01 0.06 0.28 -0.75 4.63 4.21 1x4hA3 ASP 89 HB2 -0.02 0.21 0.20 -0.04 2.71 3.06 1x4hA3 ASP 89 HB3 -0.00 0.01 0.16 -0.04 2.70 2.82 1x4hA3 GLY 90 H -0.02 -0.02 -0.34 -0.55 8.43 7.51 1x4hA3 GLY 90 HA2 -0.02 0.01 0.18 -0.51 4.01 3.68 1x4hA3 GLY 90 HA3 -0.02 0.18 0.61 -0.51 4.01 4.28 1x4hA3 ARG 91 H -0.03 -0.11 -0.22 -0.55 8.46 7.55 1x4hA3 ARG 91 HA -0.04 0.12 0.71 -0.75 4.34 4.37 1x4hA3 ARG 91 HB2 -0.06 -0.04 0.00 -0.04 1.90 1.77 1x4hA3 ARG 91 HB3 -0.08 0.24 -0.03 -0.04 1.80 1.89 1x4hA3 ARG 91 HG2 -0.06 0.27 -0.20 -0.04 1.67 1.64 1x4hA3 ARG 91 HG3 -0.06 0.01 -0.50 -0.04 1.67 1.08 1x4hA3 ARG 91 HD2 -0.13 -0.14 -0.29 -0.04 3.22 2.61 1x4hA3 ARG 91 HD3 -0.12 0.07 -0.17 -0.04 3.22 2.96 1x4hA3 GLN 92 H -0.04 0.11 0.13 -0.55 8.47 8.12 1x4hA3 GLN 92 HA -0.03 0.25 0.62 -0.75 4.36 4.45 1x4hA3 GLN 92 HB2 -0.04 -0.04 0.19 -0.04 2.15 2.22 1x4hA3 GLN 92 HB3 -0.04 0.03 -0.01 -0.04 2.02 1.97 1x4hA3 GLN 92 HG2 -0.02 -0.05 0.01 -0.04 2.40 2.30 1x4hA3 GLN 92 HG3 -0.02 -0.03 0.04 -0.04 2.39 2.34 1x4hA3 GLN 92 HE21 -0.02 -0.07 0.14 -0.04 6.97 6.98 1x4hA3 GLN 92 HE22 -0.03 -0.03 0.04 -0.04 7.69 7.63 1x4hA3 LEU 93 H -0.04 0.56 0.29 -0.55 8.37 8.64 1x4hA3 LEU 93 HA -0.09 0.33 0.85 -0.75 4.35 4.69 1x4hA3 LEU 93 HB2 -0.04 -0.03 0.15 -0.04 1.64 1.68 1x4hA3 LEU 93 HB3 -0.08 -0.06 -0.05 -0.04 1.64 1.41 1x4hA3 LEU 93 HG -0.03 0.02 -0.28 -0.04 1.64 1.32 1x4hA3 LEU 93 HD13 -0.01 -0.02 -0.18 -0.04 0.93 0.68 1x4hA3 LEU 93 HD23 -0.06 0.01 -0.16 -0.04 0.89 0.64 1x4hA3 LYS 94 H -0.11 0.60 0.21 -0.55 8.42 8.57 1x4hA3 LYS 94 HA -0.07 0.14 0.65 -0.75 4.32 4.29 1x4hA3 LYS 94 HB2 -0.11 -0.03 0.18 -0.04 1.87 1.88 1x4hA3 LYS 94 HB3 -0.07 0.01 0.02 -0.04 1.79 1.70 1x4hA3 LYS 94 HG2 -0.04 0.04 -0.01 -0.04 1.46 1.40 1x4hA3 LYS 94 HG3 -0.05 0.05 -0.06 -0.04 1.46 1.36 1x4hA3 LYS 94 HD2 -0.03 -0.01 -0.02 -0.04 1.69 1.58 1x4hA3 LYS 94 HD3 -0.03 -0.01 -0.03 -0.04 1.68 1.57 1x4hA3 LYS 94 HE2 -0.03 0.00 -0.01 -0.04 2.99 2.91 1x4hA3 LYS 94 HE3 -0.02 -0.01 -0.02 -0.04 2.99 2.90 1x4hA3 VAL 95 H -0.07 0.27 0.25 -0.55 8.24 8.14 1x4hA3 VAL 95 HA -0.11 0.34 0.80 -0.75 4.13 4.41 1x4hA3 VAL 95 HB -0.09 0.02 0.03 -0.04 2.12 2.03 1x4hA3 VAL 95 HG13 -0.04 -0.04 -0.20 -0.04 0.97 0.65 1x4hA3 VAL 95 HG23 -0.08 0.03 -0.18 -0.04 0.95 0.68 1x4hA3 ASP 96 H 0.01 0.46 0.32 -0.55 8.40 8.64 1x4hA3 ASP 96 HA 0.00 0.14 0.82 -0.75 4.63 4.84 1x4hA3 ASP 96 HB2 0.03 0.06 -0.16 -0.04 2.71 2.60 1x4hA3 ASP 96 HB3 0.11 0.03 -0.02 -0.04 2.70 2.77 1x4hA3 LEU 97 H 0.02 0.16 0.11 -0.55 8.37 8.12 1x4hA3 LEU 97 HA 0.06 0.20 0.41 -0.75 4.35 4.27 1x4hA3 LEU 97 HB2 0.01 -0.03 0.17 -0.04 1.64 1.75 1x4hA3 LEU 97 HB3 0.02 -0.01 0.22 -0.04 1.64 1.83 1x4hA3 LEU 97 HG 0.02 -0.01 0.06 -0.04 1.64 1.66 1x4hA3 LEU 97 HD13 0.05 -0.07 -0.19 -0.04 0.93 0.69 1x4hA3 LEU 97 HD23 0.02 0.05 0.16 -0.04 0.89 1.08 1x4hA3 ALA 98 H 0.13 0.01 0.03 -0.55 8.40 8.04 1x4hA3 ALA 98 HA 0.09 0.17 0.46 -0.75 4.34 4.30 1x4hA3 ALA 98 HB3 0.23 0.00 -0.01 -0.04 1.41 1.59 1x4hA3 VAL 99 H 0.04 0.22 0.02 -0.55 8.24 7.97 1x4hA3 VAL 99 HA 0.04 0.08 0.76 -0.75 4.13 4.26 1x4hA3 VAL 99 HB -0.00 0.00 0.01 -0.04 2.12 2.09 1x4hA3 VAL 99 HG13 0.00 -0.01 -0.23 -0.04 0.97 0.69 1x4hA3 VAL 99 HG23 0.02 0.08 -0.29 -0.04 0.95 0.72 1x4hA3 THR 100 H 0.03 0.11 0.00 -0.55 8.28 7.88 1x4hA3 THR 100 HA -0.06 0.11 0.45 -0.75 4.39 4.14 1x4hA3 THR 100 HB 0.01 -0.08 0.12 -0.04 4.32 4.33 1x4hA3 THR 100 HG23 -0.05 0.01 -0.09 -0.04 1.22 1.06 1x4hA3 ARG 101 H -0.00 0.01 0.00 -0.55 8.46 7.92 1x4hA3 ARG 101 HA -0.03 0.06 0.41 -0.75 4.34 4.03 1x4hA3 ARG 101 HB2 -0.01 -0.01 0.08 -0.04 1.90 1.92 1x4hA3 ARG 101 HB3 -0.00 -0.02 0.12 -0.04 1.80 1.86 1x4hA3 ARG 101 HG2 -0.01 0.00 -0.05 -0.04 1.67 1.57 1x4hA3 ARG 101 HG3 -0.01 0.01 -0.30 -0.04 1.67 1.32 1x4hA3 ARG 101 HD2 -0.01 0.02 -0.09 -0.04 3.22 3.09 1x4hA3 ARG 101 HD3 -0.02 0.01 -0.01 -0.04 3.22 3.16 1x4hA3 ASP 102 H -0.04 0.25 0.25 -0.55 8.40 8.32 1x4hA3 ASP 102 HA -0.02 0.10 0.76 -0.75 4.63 4.71 1x4hA3 ASP 102 HB2 -0.03 -0.06 -0.05 -0.04 2.71 2.52 1x4hA3 ASP 102 HB3 -0.04 0.10 -0.20 -0.04 2.70 2.52 1x4hA3 GLU 103 H -0.02 0.19 0.00 -0.55 8.60 8.23 1x4hA3 GLU 103 HA -0.02 0.21 0.80 -0.75 4.29 4.53 1x4hA3 GLU 103 HB2 -0.01 0.01 0.17 -0.04 2.09 2.21 1x4hA3 GLU 103 HB3 -0.01 0.03 0.02 -0.04 1.99 1.98 1x4hA3 GLU 103 HG2 -0.01 0.00 0.10 -0.04 2.34 2.39 1x4hA3 GLU 103 HG3 -0.01 0.02 0.05 -0.04 2.34 2.36 1x4hA3 ALA 104 H -0.02 0.33 -0.27 -0.55 8.40 7.89 1x4hA3 ALA 104 HA -0.01 0.16 0.86 -0.75 4.34 4.59 1x4hA3 ALA 104 HB3 -0.02 0.01 -0.02 -0.04 1.41 1.33 1x4hA3 ALA 105 H -0.01 0.21 0.05 -0.55 8.40 8.10 1x4hA3 ALA 105 HA -0.01 0.09 0.54 -0.75 4.34 4.20 1x4hA3 ALA 105 HB3 -0.01 0.01 0.08 -0.04 1.41 1.45 1x4hA3 SER 106 H -0.01 0.27 0.14 -0.55 8.46 8.31 1x4hA3 SER 106 HA -0.01 0.14 0.86 -0.75 4.49 4.73 1x4hA3 SER 106 HB2 -0.02 0.03 0.11 -0.04 3.95 4.04 1x4hA3 SER 106 HB3 -0.01 0.04 -0.00 -0.04 3.93 3.91 1x4hA3 GLY 107 H -0.01 0.19 -0.08 -0.55 8.43 7.98 1x4hA3 GLY 107 HA2 -0.01 0.19 0.87 -0.51 4.01 4.56 1x4hA3 GLY 107 HA3 -0.01 0.02 0.31 -0.51 4.01 3.82 1x4hA3 PRO 108 HA -0.00 0.08 0.47 -0.51 4.44 4.47 1x4hA3 PRO 108 HB2 -0.00 0.05 0.08 -0.04 2.28 2.36 1x4hA3 PRO 108 HB3 -0.00 0.02 0.11 -0.04 2.02 2.11 1x4hA3 PRO 108 HG2 -0.00 0.03 0.16 -0.04 2.03 2.18 1x4hA3 PRO 108 HG3 -0.00 0.04 0.10 -0.04 2.03 2.12 1x4hA3 PRO 108 HD2 -0.00 0.00 0.19 -0.04 3.68 3.82 1x4hA3 PRO 108 HD3 -0.00 0.12 0.16 -0.04 3.65 3.89 1x4hA3 SER 109 H -0.00 0.23 0.24 -0.55 8.46 8.38 1x4hA3 SER 109 HA -0.00 0.18 0.86 -0.75 4.49 4.77 1x4hA3 SER 109 HB2 -0.00 -0.14 0.08 -0.04 3.95 3.86 1x4hA3 SER 109 HB3 -0.00 0.06 -0.19 -0.04 3.93 3.76 1x4hA3 SER 110 H 0.00 0.08 0.12 -0.55 8.46 8.11 1x4hA3 SER 110 HA 0.00 0.18 0.69 -0.75 4.49 4.61 1x4hA3 SER 110 HB2 0.00 0.02 0.06 -0.04 3.95 4.00 1x4hA3 SER 110 HB3 0.00 -0.08 0.14 -0.04 3.93 3.95 1x4hA3 GLY 111 H 0.00 0.03 0.02 -0.55 8.43 7.93 1x4hA3 GLY 111 HA2 0.00 0.23 0.40 -0.51 4.01 4.13 1x4hA3 GLY 111 HA3 0.01 0.07 0.14 -0.51 4.01 3.71