============================================================================= 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. TYR 3 0.840 12.773 36.157 7.059 -99.200 -91.000 PHE 12 1.000 -0.087 17.583 7.558 -99.200 -91.000 TYR 14 0.840 1.463 11.636 15.602 -99.200 -91.000 HIS 23 0.900 20.547 5.893 10.726 -99.200 -91.000 TYR 27 0.840 13.925 16.507 21.677 -99.200 -91.000 PHE 28 1.000 12.263 19.855 14.103 -99.200 -91.000 TYR 29 0.840 8.538 18.650 21.686 -99.200 -91.000 PHE 41 1.000 12.214 10.974 18.106 -99.200 -91.000 TRP 57 1.040 7.804 4.433 20.007 -99.200 -91.000 TRP6 57 1.020 9.177 5.682 18.547 -99.200 -91.000 TYR 61 0.840 13.866 5.986 20.354 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1u4pA1 SER 1 HA 0.06 -0.04 0.16 -0.75 4.49 3.91 1u4pA1 SER 1 HB2 0.06 -0.01 -0.04 -0.04 3.95 3.93 1u4pA1 SER 1 HB3 0.07 0.15 -0.11 -0.04 3.93 4.00 1u4pA1 PRO 2 HA -0.07 0.07 -0.37 -0.51 4.44 3.56 1u4pA1 PRO 2 HB2 -0.39 -0.02 -0.06 -0.04 2.28 1.77 1u4pA1 PRO 2 HB3 -0.14 0.01 0.04 -0.04 2.02 1.88 1u4pA1 PRO 2 HG2 -0.14 0.00 0.04 -0.04 2.03 1.89 1u4pA1 PRO 2 HG3 -0.06 0.03 0.06 -0.04 2.03 2.02 1u4pA1 PRO 2 HD2 0.17 0.08 0.13 -0.04 3.68 4.02 1u4pA1 PRO 2 HD3 0.02 0.17 0.24 -0.04 3.65 4.03 1u4pA1 TYR 3 H 0.26 0.12 -0.26 -0.55 8.29 7.86 1u4pA1 TYR 3 HA -0.00 0.11 1.04 -0.75 4.56 4.95 1u4pA1 TYR 3 HB2 -0.00 0.03 0.06 -0.04 3.06 3.10 1u4pA1 TYR 3 HB3 -0.00 -0.10 0.01 -0.04 2.98 2.85 1u4pA1 TYR 3 HD2 -0.01 0.00 -0.01 -0.04 7.15 7.10 1u4pA1 TYR 3 HE2 -0.01 0.01 -0.01 -0.04 6.85 6.80 1u4pA1 SER 4 H 0.06 0.14 0.19 -0.55 8.46 8.31 1u4pA1 SER 4 HA 0.04 0.15 0.38 -0.75 4.49 4.29 1u4pA1 SER 4 HB2 0.02 0.03 0.14 -0.04 3.95 4.09 1u4pA1 SER 4 HB3 0.04 -0.07 0.12 -0.04 3.93 3.98 1u4pA1 SER 5 H 0.10 -0.01 -0.22 -0.55 8.46 7.78 1u4pA1 SER 5 HA 0.03 0.18 0.58 -0.75 4.49 4.53 1u4pA1 SER 5 HB2 0.02 0.01 0.13 -0.04 3.95 4.07 1u4pA1 SER 5 HB3 0.04 -0.03 0.04 -0.04 3.93 3.94 1u4pA1 ASP 6 H 0.08 0.44 -0.53 -0.55 8.40 7.85 1u4pA1 ASP 6 HA 0.01 0.06 0.77 -0.75 4.63 4.72 1u4pA1 ASP 6 HB2 0.10 0.23 0.04 -0.04 2.71 3.04 1u4pA1 ASP 6 HB3 0.03 0.05 0.05 -0.04 2.70 2.79 1u4pA1 THR 7 H 0.01 0.02 0.11 -0.55 8.28 7.87 1u4pA1 THR 7 HA 0.03 0.10 0.40 -0.75 4.39 4.16 1u4pA1 THR 7 HB 0.03 0.00 0.04 -0.04 4.32 4.36 1u4pA1 THR 7 HG23 0.02 -0.01 0.04 -0.04 1.22 1.23 1u4pA1 THR 8 H 0.04 0.26 0.20 -0.55 8.28 8.23 1u4pA1 THR 8 HA 0.02 0.20 0.68 -0.75 4.39 4.54 1u4pA1 THR 8 HB 0.03 0.15 -0.14 -0.04 4.32 4.32 1u4pA1 THR 8 HG23 0.04 -0.03 -0.11 -0.04 1.22 1.08 1u4pA1 PRO 9 HA 0.07 0.04 0.64 -0.51 4.44 4.68 1u4pA1 PRO 9 HB2 0.15 0.03 -0.05 -0.04 2.28 2.37 1u4pA1 PRO 9 HB3 0.11 0.03 0.07 -0.04 2.02 2.18 1u4pA1 PRO 9 HG2 0.22 -0.02 0.11 -0.04 2.03 2.30 1u4pA1 PRO 9 HG3 0.14 0.07 0.03 -0.04 2.03 2.22 1u4pA1 PRO 9 HD2 0.03 0.13 0.23 -0.04 3.68 4.02 1u4pA1 PRO 9 HD3 0.03 0.17 0.10 -0.04 3.65 3.90 1u4pA1 CYS 10 H 0.04 0.20 0.26 -0.55 8.50 8.45 1u4pA1 CYS 10 HA -0.09 0.20 0.94 -0.75 4.58 4.88 1u4pA1 CYS 10 HB2 -0.04 -0.00 0.04 -0.04 2.97 2.93 1u4pA1 CYS 10 HB3 -0.48 -0.03 0.06 -0.04 2.97 2.48 1u4pA1 CYS 11 H -0.37 0.23 0.18 -0.55 8.50 7.99 1u4pA1 CYS 11 HA -0.22 0.17 0.96 -0.75 4.58 4.75 1u4pA1 CYS 11 HB2 -0.18 0.02 0.07 -0.04 2.97 2.83 1u4pA1 CYS 11 HB3 -0.19 0.01 -0.05 -0.04 2.97 2.70 1u4pA1 PHE 12 H -0.06 0.15 0.19 -0.55 8.34 8.07 1u4pA1 PHE 12 HA -0.12 0.22 0.94 -0.75 4.62 4.91 1u4pA1 PHE 12 HB2 -0.04 0.01 0.04 -0.04 3.15 3.12 1u4pA1 PHE 12 HB3 -0.05 0.02 0.14 -0.04 3.06 3.12 1u4pA1 PHE 12 HD2 -0.03 0.02 -0.03 -0.04 7.28 7.20 1u4pA1 PHE 12 HE2 -0.01 0.01 -0.05 -0.04 7.38 7.29 1u4pA1 PHE 12 HZ 0.00 0.02 -0.04 -0.04 7.32 7.26 1u4pA1 ALA 13 H -0.14 0.18 0.11 -0.55 8.40 8.01 1u4pA1 ALA 13 HA -0.18 0.12 0.53 -0.75 4.34 4.06 1u4pA1 ALA 13 HB3 0.01 0.04 -0.05 -0.04 1.41 1.37 1u4pA1 TYR 14 H 0.00 0.18 0.07 -0.55 8.29 7.99 1u4pA1 TYR 14 HA 0.03 0.19 0.65 -0.75 4.56 4.68 1u4pA1 TYR 14 HB2 0.04 0.01 -0.03 -0.04 3.06 3.04 1u4pA1 TYR 14 HB3 0.04 -0.03 -0.05 -0.04 2.98 2.89 1u4pA1 TYR 14 HD2 -0.02 0.02 -0.26 -0.04 7.15 6.84 1u4pA1 TYR 14 HE2 -0.04 0.03 -0.18 -0.04 6.85 6.62 1u4pA1 ILE 15 H 0.25 0.62 0.27 -0.55 8.25 8.83 1u4pA1 ILE 15 HA 0.14 -0.01 0.51 -0.75 4.18 4.07 1u4pA1 ILE 15 HB 0.18 0.02 0.13 -0.04 1.89 2.17 1u4pA1 ILE 15 HG12 0.07 0.13 -0.14 -0.04 1.49 1.52 1u4pA1 ILE 15 HG13 0.08 -0.08 0.06 -0.04 1.21 1.24 1u4pA1 ILE 15 HG23 0.43 0.02 -0.03 -0.04 0.93 1.31 1u4pA1 ILE 15 HD13 0.08 -0.02 -0.02 -0.04 0.88 0.88 1u4pA1 ALA 16 H 0.10 0.09 0.19 -0.55 8.40 8.23 1u4pA1 ALA 16 HA 0.18 0.07 0.48 -0.75 4.34 4.31 1u4pA1 ALA 16 HB3 0.05 -0.01 0.10 -0.04 1.41 1.52 1u4pA1 ARG 17 H -0.04 0.05 0.04 -0.55 8.46 7.95 1u4pA1 ARG 17 HA -0.33 0.18 0.75 -0.75 4.34 4.19 1u4pA1 PRO 18 HA -1.77 -0.00 0.37 -0.51 4.44 2.52 1u4pA1 PRO 18 HB2 -0.71 0.10 -0.07 -0.04 2.28 1.56 1u4pA1 PRO 18 HB3 -2.40 -0.03 0.03 -0.04 2.02 -0.42 1u4pA1 PRO 18 HG2 -0.48 0.02 0.06 -0.04 2.03 1.60 1u4pA1 PRO 18 HG3 -0.65 0.01 0.06 -0.04 2.03 1.41 1u4pA1 PRO 18 HD2 -0.54 0.05 0.22 -0.04 3.68 3.38 1u4pA1 PRO 18 HD3 -1.38 0.15 0.17 -0.04 3.65 2.56 1u4pA1 LEU 19 H -0.23 0.08 0.10 -0.55 8.37 7.77 1u4pA1 LEU 19 HA -0.08 0.10 0.51 -0.75 4.35 4.13 1u4pA1 LEU 19 HB2 0.04 -0.00 0.05 -0.04 1.64 1.69 1u4pA1 LEU 19 HB3 0.09 -0.02 0.01 -0.04 1.64 1.67 1u4pA1 LEU 19 HG 0.10 0.11 -0.18 -0.04 1.64 1.63 1u4pA1 LEU 19 HD13 0.01 -0.01 0.04 -0.04 0.93 0.93 1u4pA1 LEU 19 HD23 0.15 -0.02 -0.08 -0.04 0.89 0.90 1u4pA1 PRO 20 HA 0.01 0.03 0.41 -0.51 4.44 4.37 1u4pA1 PRO 20 HB2 0.00 -0.04 0.08 -0.04 2.28 2.28 1u4pA1 PRO 20 HB3 -0.02 0.03 0.07 -0.04 2.02 2.06 1u4pA1 PRO 20 HG2 -0.09 0.04 0.07 -0.04 2.03 2.02 1u4pA1 PRO 20 HG3 -0.06 0.08 0.07 -0.04 2.03 2.08 1u4pA1 PRO 20 HD2 -0.05 0.07 0.16 -0.04 3.68 3.82 1u4pA1 PRO 20 HD3 -0.07 0.18 0.20 -0.04 3.65 3.92 1u4pA1 ARG 21 H -0.01 0.14 0.18 -0.55 8.46 8.21 1u4pA1 ARG 21 HA -0.28 0.12 0.37 -0.75 4.34 3.80 1u4pA1 ARG 21 HB2 -0.71 0.02 0.12 -0.04 1.90 1.30 1u4pA1 ARG 21 HB3 -0.19 -0.07 0.13 -0.04 1.80 1.62 1u4pA1 ARG 21 HG2 -0.30 0.00 -0.03 -0.04 1.67 1.30 1u4pA1 ARG 21 HG3 -0.21 0.04 -0.30 -0.04 1.67 1.17 1u4pA1 ARG 21 HD2 -0.45 -0.02 0.08 -0.04 3.22 2.79 1u4pA1 ARG 21 HD3 -1.06 -0.05 0.02 -0.04 3.22 2.08 1u4pA1 ALA 22 H -0.03 0.02 -0.18 -0.55 8.40 7.66 1u4pA1 ALA 22 HA -0.03 0.18 0.39 -0.75 4.34 4.12 1u4pA1 ALA 22 HB3 0.01 -0.01 0.05 -0.04 1.41 1.42 1u4pA1 HIS 23 H 0.10 0.36 -0.64 -0.55 8.41 7.68 1u4pA1 HIS 23 HA 0.00 0.12 0.66 -0.75 4.63 4.66 1u4pA1 HIS 23 HB2 -0.00 -0.07 0.02 -0.04 3.26 3.18 1u4pA1 HIS 23 HB3 0.01 0.06 -0.00 -0.04 3.20 3.23 1u4pA1 HIS 23 HD2 0.03 -0.02 0.08 -0.04 6.97 7.02 1u4pA1 HIS 23 HE1 0.01 0.04 0.00 -0.04 7.75 7.76 1u4pA1 ILE 24 H 0.00 0.57 -0.28 -0.55 8.25 7.99 1u4pA1 ILE 24 HA 0.05 0.11 0.91 -0.75 4.18 4.50 1u4pA1 ILE 24 HB -0.08 0.13 0.10 -0.04 1.89 2.00 1u4pA1 ILE 24 HG12 0.10 -0.04 -0.23 -0.04 1.49 1.28 1u4pA1 ILE 24 HG13 0.06 0.01 -0.33 -0.04 1.21 0.92 1u4pA1 ILE 24 HG23 0.11 -0.01 -0.13 -0.04 0.93 0.85 1u4pA1 ILE 24 HD13 -0.18 -0.03 -0.14 -0.04 0.88 0.48 1u4pA1 LYS 25 H 0.06 0.56 0.29 -0.55 8.42 8.78 1u4pA1 LYS 25 HA 0.02 0.25 1.01 -0.75 4.32 4.85 1u4pA1 LYS 25 HB2 0.01 -0.02 0.08 -0.04 1.87 1.89 1u4pA1 LYS 25 HB3 -0.01 -0.03 -0.17 -0.04 1.79 1.54 1u4pA1 LYS 25 HG2 0.02 0.10 -0.19 -0.04 1.46 1.35 1u4pA1 LYS 25 HG3 0.04 -0.02 -0.27 -0.04 1.46 1.18 1u4pA1 LYS 25 HD2 0.01 -0.04 -0.07 -0.04 1.69 1.55 1u4pA1 LYS 25 HD3 -0.02 -0.03 -0.09 -0.04 1.68 1.50 1u4pA1 LYS 25 HE2 0.01 0.22 -0.09 -0.04 2.99 3.10 1u4pA1 LYS 25 HE3 0.03 -0.06 -0.09 -0.04 2.99 2.82 1u4pA1 GLU 26 H 0.14 0.26 0.30 -0.55 8.60 8.75 1u4pA1 GLU 26 HA 0.12 0.18 0.59 -0.75 4.29 4.42 1u4pA1 GLU 26 HB2 0.06 0.15 -0.20 -0.04 2.09 2.06 1u4pA1 GLU 26 HB3 0.10 -0.08 -0.05 -0.04 1.99 1.92 1u4pA1 GLU 26 HG2 0.05 -0.03 -0.00 -0.04 2.34 2.31 1u4pA1 GLU 26 HG3 0.08 0.02 0.02 -0.04 2.34 2.43 1u4pA1 TYR 27 H -0.02 0.33 0.26 -0.55 8.29 8.30 1u4pA1 TYR 27 HA -0.07 0.27 0.77 -0.75 4.56 4.77 1u4pA1 TYR 27 HB2 -0.33 0.01 0.10 -0.04 3.06 2.81 1u4pA1 TYR 27 HB3 0.14 0.00 -0.24 -0.04 2.98 2.84 1u4pA1 TYR 27 HD2 -0.26 -0.00 -0.19 -0.04 7.15 6.66 1u4pA1 TYR 27 HE2 -0.18 0.04 -0.12 -0.04 6.85 6.55 1u4pA1 PHE 28 H -0.35 0.49 0.37 -0.55 8.34 8.31 1u4pA1 PHE 28 HA -0.29 0.09 0.53 -0.75 4.62 4.19 1u4pA1 PHE 28 HB2 -0.07 0.03 0.13 -0.04 3.15 3.20 1u4pA1 PHE 28 HB3 -0.13 0.09 -0.09 -0.04 3.06 2.89 1u4pA1 PHE 28 HD2 -0.03 0.13 -0.37 -0.04 7.28 6.97 1u4pA1 PHE 28 HE2 -0.00 -0.00 -0.18 -0.04 7.38 7.15 1u4pA1 PHE 28 HZ -0.00 -0.02 -0.13 -0.04 7.32 7.13 1u4pA1 TYR 29 H 0.22 0.17 0.17 -0.55 8.29 8.30 1u4pA1 TYR 29 HA -0.05 0.15 1.03 -0.75 4.56 4.94 1u4pA1 TYR 29 HB2 0.06 -0.05 0.09 -0.04 3.06 3.12 1u4pA1 TYR 29 HB3 0.02 0.16 0.05 -0.04 2.98 3.16 1u4pA1 TYR 29 HD2 0.01 0.09 -0.07 -0.04 7.15 7.14 1u4pA1 TYR 29 HE2 0.03 -0.01 -0.07 -0.04 6.85 6.75 1u4pA1 THR 30 H 0.10 0.38 0.18 -0.55 8.28 8.39 1u4pA1 THR 30 HA 0.24 0.07 0.49 -0.75 4.39 4.43 1u4pA1 THR 30 HB 0.04 0.08 0.19 -0.04 4.32 4.58 1u4pA1 THR 30 HG23 0.01 -0.04 -0.14 -0.04 1.22 1.01 1u4pA1 SER 31 H 0.09 0.16 0.18 -0.55 8.46 8.34 1u4pA1 SER 31 HA 0.05 0.07 0.40 -0.75 4.49 4.26 1u4pA1 SER 31 HB2 0.04 0.12 0.15 -0.04 3.95 4.21 1u4pA1 SER 31 HB3 0.04 0.02 0.11 -0.04 3.93 4.05 1u4pA1 GLY 32 H 0.02 0.14 0.17 -0.55 8.43 8.21 1u4pA1 GLY 32 HA2 0.01 0.16 0.40 -0.51 4.01 4.07 1u4pA1 GLY 32 HA3 0.00 -0.01 0.33 -0.51 4.01 3.83 1u4pA1 LYS 33 H 0.02 -0.06 -0.50 -0.55 8.42 7.32 1u4pA1 LYS 33 HA 0.02 0.09 0.43 -0.75 4.32 4.10 1u4pA1 LYS 33 HB2 0.02 -0.01 -0.05 -0.04 1.87 1.79 1u4pA1 LYS 33 HB3 0.02 0.01 0.01 -0.04 1.79 1.79 1u4pA1 LYS 33 HG2 0.02 0.02 -0.02 -0.04 1.46 1.43 1u4pA1 LYS 33 HG3 0.02 -0.11 -0.01 -0.04 1.46 1.32 1u4pA1 LYS 33 HD2 0.02 0.03 -0.01 -0.04 1.69 1.69 1u4pA1 LYS 33 HD3 0.02 0.02 -0.01 -0.04 1.68 1.67 1u4pA1 LYS 33 HE2 0.01 -0.03 -0.01 -0.04 2.99 2.93 1u4pA1 LYS 33 HE3 0.01 -0.04 -0.00 -0.04 2.99 2.91 1u4pA1 CYS 34 H 0.01 0.31 -0.34 -0.55 8.50 7.93 1u4pA1 CYS 34 HA 0.01 -0.01 0.42 -0.75 4.58 4.24 1u4pA1 CYS 34 HB2 -0.04 0.25 0.02 -0.04 2.97 3.16 1u4pA1 CYS 34 HB3 -0.13 -0.18 0.12 -0.04 2.97 2.74 1u4pA1 SER 35 H 0.01 0.04 0.16 -0.55 8.46 8.12 1u4pA1 SER 35 HA 0.02 0.14 0.38 -0.75 4.49 4.28 1u4pA1 SER 35 HB2 0.05 -0.01 0.05 -0.04 3.95 4.00 1u4pA1 SER 35 HB3 0.09 0.01 0.12 -0.04 3.93 4.11 1u4pA1 ASN 36 H -0.11 0.03 -0.07 -0.55 8.53 7.84 1u4pA1 ASN 36 HA 0.02 0.25 0.88 -0.75 4.76 5.14 1u4pA1 ASN 36 HB2 -0.18 0.03 0.07 -0.04 2.88 2.77 1u4pA1 ASN 36 HB3 -0.00 -0.03 -0.09 -0.04 2.79 2.63 1u4pA1 ASN 36 HD21 -0.02 -0.02 0.03 -0.04 7.03 6.97 1u4pA1 ASN 36 HD22 -0.30 0.46 0.19 -0.04 7.74 8.05 1u4pA1 PRO 37 HA 0.01 0.19 0.48 -0.51 4.44 4.61 1u4pA1 PRO 37 HB2 -0.03 -0.01 0.19 -0.04 2.28 2.38 1u4pA1 PRO 37 HB3 -0.01 0.08 0.07 -0.04 2.02 2.12 1u4pA1 PRO 37 HG2 0.03 -0.06 0.09 -0.04 2.03 2.05 1u4pA1 PRO 37 HG3 0.01 0.03 0.09 -0.04 2.03 2.11 1u4pA1 PRO 37 HD2 0.10 0.02 0.17 -0.04 3.68 3.92 1u4pA1 PRO 37 HD3 0.03 0.30 0.19 -0.04 3.65 4.13 1u4pA1 ALA 38 H 0.05 0.35 -0.01 -0.55 8.40 8.24 1u4pA1 ALA 38 HA 0.04 0.19 0.89 -0.75 4.34 4.70 1u4pA1 ALA 38 HB3 0.19 -0.02 0.01 -0.04 1.41 1.56 1u4pA1 VAL 39 H -0.14 0.48 0.39 -0.55 8.24 8.42 1u4pA1 VAL 39 HA -0.26 0.19 0.94 -0.75 4.13 4.25 1u4pA1 VAL 39 HB -0.69 0.04 0.01 -0.04 2.12 1.44 1u4pA1 VAL 39 HG13 -0.04 0.01 -0.07 -0.04 0.97 0.83 1u4pA1 VAL 39 HG23 -0.69 0.02 -0.19 -0.04 0.95 0.05 1u4pA1 VAL 40 H -0.63 0.72 0.34 -0.55 8.24 8.12 1u4pA1 VAL 40 HA -0.35 0.30 0.95 -0.75 4.13 4.28 1u4pA1 VAL 40 HB -1.82 0.00 0.02 -0.04 2.12 0.28 1u4pA1 VAL 40 HG13 -0.23 -0.01 -0.39 -0.04 0.97 0.29 1u4pA1 VAL 40 HG23 -0.34 -0.01 -0.34 -0.04 0.95 0.22 1u4pA1 PHE 41 H -0.06 0.73 0.26 -0.55 8.34 8.72 1u4pA1 PHE 41 HA 0.03 0.25 0.97 -0.75 4.62 5.11 1u4pA1 PHE 41 HB2 0.09 -0.06 0.12 -0.04 3.15 3.25 1u4pA1 PHE 41 HB3 0.12 0.04 -0.04 -0.04 3.06 3.13 1u4pA1 PHE 41 HD2 0.09 0.07 -0.09 -0.04 7.28 7.31 1u4pA1 PHE 41 HE2 -0.25 -0.02 -0.19 -0.04 7.38 6.88 1u4pA1 PHE 41 HZ -0.21 0.05 -0.05 -0.04 7.32 7.06 1u4pA1 VAL 42 H 0.20 0.75 0.27 -0.55 8.24 8.91 1u4pA1 VAL 42 HA 0.13 0.28 0.79 -0.75 4.13 4.58 1u4pA1 VAL 42 HB 0.13 -0.10 0.10 -0.04 2.12 2.22 1u4pA1 VAL 42 HG13 0.09 0.05 -0.11 -0.04 0.97 0.96 1u4pA1 VAL 42 HG23 0.24 0.01 -0.19 -0.04 0.95 0.97 1u4pA1 THR 43 H 0.10 0.44 0.24 -0.55 8.28 8.51 1u4pA1 THR 43 HA 0.05 0.31 0.88 -0.75 4.39 4.87 1u4pA1 THR 43 HB 0.10 0.02 0.25 -0.04 4.32 4.66 1u4pA1 THR 43 HG23 0.15 0.05 -0.05 -0.04 1.22 1.34 1u4pA1 ARG 44 H -0.38 0.43 0.29 -0.55 8.46 8.25 1u4pA1 ARG 44 HA -0.13 0.13 0.38 -0.75 4.34 3.96 1u4pA1 ARG 44 HB2 -0.53 0.09 0.15 -0.04 1.90 1.57 1u4pA1 ARG 44 HB3 -0.85 -0.08 0.13 -0.04 1.80 0.96 1u4pA1 ARG 44 HG2 -0.11 -0.03 -0.10 -0.04 1.67 1.39 1u4pA1 ARG 44 HG3 -0.11 0.03 0.08 -0.04 1.67 1.63 1u4pA1 ARG 44 HD2 -0.11 0.09 0.03 -0.04 3.22 3.19 1u4pA1 ARG 44 HD3 -0.07 -0.05 0.00 -0.04 3.22 3.07 1u4pA1 GLU 45 H -0.06 0.02 -0.20 -0.55 8.60 7.81 1u4pA1 GLU 45 HA -0.00 0.25 0.79 -0.75 4.29 4.58 1u4pA1 GLU 45 HB2 0.04 0.04 0.15 -0.04 2.09 2.28 1u4pA1 GLU 45 HB3 0.05 0.01 0.02 -0.04 1.99 2.03 1u4pA1 GLU 45 HG2 0.07 -0.07 -0.16 -0.04 2.34 2.13 1u4pA1 GLU 45 HG3 0.08 0.03 -0.01 -0.04 2.34 2.40 1u4pA1 ASN 46 H 0.00 0.48 -0.62 -0.55 8.53 7.84 1u4pA1 ASN 46 HA 0.05 0.14 0.25 -0.75 4.76 4.44 1u4pA1 ASN 46 HB2 0.03 0.17 -0.09 -0.04 2.88 2.94 1u4pA1 ASN 46 HB3 0.04 -0.04 0.13 -0.04 2.79 2.89 1u4pA1 ASN 46 HD21 0.01 0.01 -0.10 -0.04 7.03 6.91 1u4pA1 ASN 46 HD22 0.02 0.02 -0.26 -0.04 7.74 7.48 1u4pA1 ARG 47 H 0.07 -0.10 -0.19 -0.55 8.46 7.69 1u4pA1 ARG 47 HA 0.07 0.14 0.51 -0.75 4.34 4.30 1u4pA1 ARG 47 HB2 0.10 -0.11 0.06 -0.04 1.90 1.91 1u4pA1 ARG 47 HB3 0.09 0.03 -0.08 -0.04 1.80 1.79 1u4pA1 ARG 47 HG2 0.06 0.05 0.01 -0.04 1.67 1.75 1u4pA1 ARG 47 HG3 0.07 0.02 -0.07 -0.04 1.67 1.66 1u4pA1 ARG 47 HD2 0.06 0.02 -0.02 -0.04 3.22 3.25 1u4pA1 ARG 47 HD3 0.10 -0.04 -0.02 -0.04 3.22 3.21 1u4pA1 GLN 48 H 0.08 0.17 0.09 -0.55 8.47 8.27 1u4pA1 GLN 48 HA 0.09 0.23 0.78 -0.75 4.36 4.71 1u4pA1 GLN 48 HB2 0.09 -0.04 0.17 -0.04 2.15 2.33 1u4pA1 GLN 48 HB3 0.10 0.00 -0.06 -0.04 2.02 2.02 1u4pA1 GLN 48 HG2 0.15 0.09 -0.26 -0.04 2.40 2.34 1u4pA1 GLN 48 HG3 0.11 0.01 -0.03 -0.04 2.39 2.44 1u4pA1 GLN 48 HE21 0.14 0.01 -0.07 -0.04 6.97 7.01 1u4pA1 GLN 48 HE22 0.18 0.04 -0.10 -0.04 7.69 7.77 1u4pA1 VAL 49 H 0.10 0.75 0.14 -0.55 8.24 8.68 1u4pA1 VAL 49 HA 0.09 0.10 0.84 -0.75 4.13 4.40 1u4pA1 VAL 49 HB 0.25 0.01 0.13 -0.04 2.12 2.48 1u4pA1 VAL 49 HG13 0.19 0.01 -0.08 -0.04 0.97 1.05 1u4pA1 VAL 49 HG23 0.13 0.01 -0.13 -0.04 0.95 0.92 1u4pA1 CYS 50 H 0.07 0.14 0.24 -0.55 8.50 8.40 1u4pA1 CYS 50 HA -0.05 0.31 0.77 -0.75 4.58 4.86 1u4pA1 CYS 50 HB2 0.05 0.07 0.27 -0.04 2.97 3.33 1u4pA1 CYS 50 HB3 0.06 -0.02 0.06 -0.04 2.97 3.02 1u4pA1 ALA 51 H -0.05 0.63 0.41 -0.55 8.40 8.84 1u4pA1 ALA 51 HA 0.11 0.03 0.79 -0.75 4.34 4.51 1u4pA1 ALA 51 HB3 -0.13 0.02 -0.10 -0.04 1.41 1.16 1u4pA1 ASN 52 H -0.37 0.20 0.12 -0.55 8.53 7.94 1u4pA1 ASN 52 HA -0.82 0.26 0.78 -0.75 4.76 4.23 1u4pA1 ASN 52 HB2 -1.28 0.04 0.04 -0.04 2.88 1.64 1u4pA1 ASN 52 HB3 -0.44 -0.03 0.19 -0.04 2.79 2.48 1u4pA1 ASN 52 HD21 -0.16 0.05 -0.03 -0.04 7.03 6.85 1u4pA1 ASN 52 HD22 -0.23 0.02 -0.02 -0.04 7.74 7.48 1u4pA1 PRO 53 HA -0.23 0.05 0.25 -0.51 4.44 4.00 1u4pA1 PRO 53 HB2 -0.11 0.04 -0.01 -0.04 2.28 2.16 1u4pA1 PRO 53 HB3 -0.03 0.04 0.04 -0.04 2.02 2.02 1u4pA1 PRO 53 HG2 -0.02 0.30 0.10 -0.04 2.03 2.36 1u4pA1 PRO 53 HG3 -0.04 -0.04 0.03 -0.04 2.03 1.94 1u4pA1 PRO 53 HD2 -0.24 0.15 0.26 -0.04 3.68 3.81 1u4pA1 PRO 53 HD3 -0.26 0.30 0.56 -0.04 3.65 4.20 1u4pA1 GLU 54 H -0.24 0.03 -0.49 -0.55 8.60 7.36 1u4pA1 GLU 54 HA -0.12 0.14 0.47 -0.75 4.29 4.04 1u4pA1 LYS 55 H -0.29 0.46 -0.15 -0.55 8.42 7.88 1u4pA1 LYS 55 HA -0.11 0.09 0.60 -0.75 4.32 4.14 1u4pA1 LYS 55 HB2 -0.55 0.08 0.17 -0.04 1.87 1.53 1u4pA1 LYS 55 HB3 -0.19 -0.08 0.07 -0.04 1.79 1.55 1u4pA1 LYS 55 HG2 -0.20 -0.04 0.06 -0.04 1.46 1.24 1u4pA1 LYS 55 HG3 -0.04 0.06 0.07 -0.04 1.46 1.51 1u4pA1 LYS 55 HD2 0.04 -0.01 0.06 -0.04 1.69 1.74 1u4pA1 LYS 55 HD3 -0.05 0.03 -0.05 -0.04 1.68 1.57 1u4pA1 LYS 55 HE2 0.03 0.03 0.01 -0.04 2.99 3.02 1u4pA1 LYS 55 HE3 0.01 0.02 -0.00 -0.04 2.99 2.98 1u4pA1 LYS 56 H -0.03 0.18 0.20 -0.55 8.42 8.22 1u4pA1 LYS 56 HA -0.05 0.14 0.34 -0.75 4.32 3.99 1u4pA1 LYS 56 HB2 0.01 0.07 0.16 -0.04 1.87 2.07 1u4pA1 LYS 56 HB3 0.07 -0.03 0.15 -0.04 1.79 1.93 1u4pA1 LYS 56 HG2 0.07 -0.01 -0.25 -0.04 1.46 1.22 1u4pA1 LYS 56 HG3 0.02 0.02 0.04 -0.04 1.46 1.50 1u4pA1 LYS 56 HD2 0.05 -0.01 -0.01 -0.04 1.69 1.69 1u4pA1 LYS 56 HD3 0.04 0.02 -0.02 -0.04 1.68 1.68 1u4pA1 LYS 56 HE2 0.02 -0.01 0.05 -0.04 2.99 3.01 1u4pA1 LYS 56 HE3 0.02 0.01 0.01 -0.04 2.99 3.00 1u4pA1 TRP 57 H 0.18 0.12 -0.10 -0.55 7.97 7.61 1u4pA1 TRP 57 HA -0.03 0.10 0.42 -0.75 4.62 4.36 1u4pA1 TRP 57 HB2 -0.21 0.04 0.06 -0.04 3.23 3.08 1u4pA1 TRP 57 HB3 -0.09 0.01 0.10 -0.04 3.23 3.21 1u4pA1 TRP 57 HD1 -0.08 -0.05 0.04 -0.04 7.22 7.09 1u4pA1 TRP 57 HE1 -0.07 0.16 0.02 -0.04 10.20 10.26 1u4pA1 TRP 57 HE3 -1.39 -0.01 -0.27 -0.04 7.59 5.87 1u4pA1 TRP 57 HZ2 -0.04 0.28 -0.20 -0.04 7.44 7.43 1u4pA1 TRP 57 HZ3 -0.87 0.04 -0.09 -0.04 7.13 6.17 1u4pA1 TRP 57 HH2 -0.02 0.01 -0.12 -0.04 7.19 7.02 1u4pA1 VAL 58 H -0.97 0.14 -0.37 -0.55 8.24 6.49 1u4pA1 VAL 58 HA -0.76 0.05 0.36 -0.75 4.13 3.03 1u4pA1 VAL 58 HB -0.60 0.26 0.02 -0.04 2.12 1.76 1u4pA1 VAL 58 HG13 -0.36 -0.03 -0.41 -0.04 0.97 0.13 1u4pA1 VAL 58 HG23 -1.83 -0.05 -0.04 -0.04 0.95 -1.01 1u4pA1 ARG 59 H -0.23 0.54 -0.10 -0.55 8.46 8.12 1u4pA1 ARG 59 HA -0.09 0.04 0.38 -0.75 4.34 3.91 1u4pA1 ARG 59 HB2 -0.10 0.16 0.02 -0.04 1.90 1.94 1u4pA1 ARG 59 HB3 -0.05 0.04 0.11 -0.04 1.80 1.86 1u4pA1 ARG 59 HG2 -0.02 -0.04 -0.19 -0.04 1.67 1.38 1u4pA1 ARG 59 HG3 -0.04 0.00 0.02 -0.04 1.67 1.61 1u4pA1 ARG 59 HD2 -0.02 -0.03 -0.03 -0.04 3.22 3.10 1u4pA1 ARG 59 HD3 -0.04 0.04 -0.04 -0.04 3.22 3.14 1u4pA1 GLU 60 H 0.02 0.50 -0.22 -0.55 8.60 8.35 1u4pA1 GLU 60 HA 0.05 0.03 0.43 -0.75 4.29 4.05 1u4pA1 GLU 60 HB2 0.19 0.07 0.11 -0.04 2.09 2.41 1u4pA1 GLU 60 HB3 0.12 -0.03 0.00 -0.04 1.99 2.04 1u4pA1 GLU 60 HG2 0.06 0.20 0.07 -0.04 2.34 2.62 1u4pA1 GLU 60 HG3 0.08 -0.05 -0.01 -0.04 2.34 2.32 1u4pA1 TYR 61 H 0.26 0.44 -0.23 -0.55 8.29 8.21 1u4pA1 TYR 61 HA -0.01 0.02 0.38 -0.75 4.56 4.19 1u4pA1 TYR 61 HB2 -0.01 0.07 0.19 -0.04 3.06 3.26 1u4pA1 TYR 61 HB3 -0.27 -0.01 -0.09 -0.04 2.98 2.57 1u4pA1 TYR 61 HD2 -0.34 -0.01 -0.03 -0.04 7.15 6.73 1u4pA1 TYR 61 HE2 -0.01 0.04 -0.07 -0.04 6.85 6.76 1u4pA1 ILE 62 H 0.07 0.56 -0.19 -0.55 8.25 8.14 1u4pA1 ILE 62 HA -0.31 0.02 0.28 -0.75 4.18 3.42 1u4pA1 ILE 62 HB -0.13 0.14 0.11 -0.04 1.89 1.97 1u4pA1 ILE 62 HG12 -0.80 -0.06 -0.06 -0.04 1.49 0.53 1u4pA1 ILE 62 HG13 -0.09 0.10 0.01 -0.04 1.21 1.19 1u4pA1 ILE 62 HG23 -0.46 -0.02 -0.18 -0.04 0.93 0.24 1u4pA1 ILE 62 HD13 -0.21 -0.03 -0.11 -0.04 0.88 0.50 1u4pA1 ASN 63 H 0.00 0.47 -0.18 -0.55 8.53 8.28 1u4pA1 ASN 63 HA 0.03 -0.00 0.38 -0.75 4.76 4.42 1u4pA1 ASN 63 HB2 0.03 0.08 0.13 -0.04 2.88 3.07 1u4pA1 ASN 63 HB3 0.02 -0.07 0.02 -0.04 2.79 2.73 1u4pA1 ASN 63 HD21 0.01 -0.06 -0.06 -0.04 7.03 6.88 1u4pA1 ASN 63 HD22 0.02 -0.05 -0.04 -0.04 7.74 7.63 1u4pA1 SER 64 H 0.02 0.56 -0.25 -0.55 8.46 8.25 1u4pA1 SER 64 HA 0.01 -0.02 0.42 -0.75 4.49 4.15 1u4pA1 SER 64 HB2 -0.05 -0.09 0.13 -0.04 3.95 3.90 1u4pA1 SER 64 HB3 -0.02 -0.01 0.11 -0.04 3.93 3.97 1u4pA1 LEU 65 H 0.06 0.35 -0.76 -0.55 8.37 7.48 1u4pA1 LEU 65 HA 0.07 0.15 0.75 -0.75 4.35 4.56 1u4pA1 LEU 65 HB2 0.22 0.14 0.06 -0.04 1.64 2.02 1u4pA1 LEU 65 HB3 0.30 -0.11 0.08 -0.04 1.64 1.87 1u4pA1 LEU 65 HG 0.04 0.07 -0.21 -0.04 1.64 1.50 1u4pA1 LEU 65 HD13 0.28 -0.06 -0.25 -0.04 0.93 0.86 1u4pA1 LEU 65 HD23 0.08 0.02 -0.16 -0.04 0.89 0.78 1u4pA1 GLU 66 H 0.07 0.37 -0.27 -0.55 8.60 8.22 1u4pA1 GLU 66 HA 0.10 -0.01 0.45 -0.75 4.29 4.08 1u4pA1 MET 67 H 0.04 0.05 0.07 -0.55 8.47 8.09 1u4pA1 MET 67 HA 0.03 0.20 0.32 -0.75 4.52 4.31