============================================================================= 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 -24.491 5.587 34.610 -99.200 -91.000 PHE 12 1.000 -4.986 21.653 30.942 -99.200 -91.000 TYR 14 0.840 -4.668 29.531 24.671 -99.200 -91.000 HIS 23 0.900 -14.788 23.081 3.703 -99.200 -91.000 TYR 27 0.840 -17.949 30.847 18.954 -99.200 -91.000 PHE 28 1.000 -16.275 23.879 22.798 -99.200 -91.000 TYR 29 0.840 -16.403 32.582 23.762 -99.200 -91.000 PHE 41 1.000 -12.065 29.057 16.218 -99.200 -91.000 TRP 57 1.040 -5.702 33.112 14.703 -99.200 -91.000 TRP6 57 1.020 -6.795 31.025 14.797 -99.200 -91.000 TYR 61 0.840 -10.481 31.749 11.382 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1u4rD1 SER 1 HA 0.04 -0.05 0.16 -0.75 4.49 3.89 1u4rD1 PRO 2 HA -0.09 0.05 0.43 -0.51 4.44 4.32 1u4rD1 PRO 2 HB2 -0.01 -0.01 -0.00 -0.04 2.28 2.22 1u4rD1 PRO 2 HB3 0.03 0.01 0.11 -0.04 2.02 2.12 1u4rD1 PRO 2 HG2 0.37 -0.06 0.10 -0.04 2.03 2.40 1u4rD1 PRO 2 HG3 0.18 0.01 0.07 -0.04 2.03 2.25 1u4rD1 PRO 2 HD2 0.08 0.07 0.18 -0.04 3.68 3.97 1u4rD1 PRO 2 HD3 0.05 0.15 0.16 -0.04 3.65 3.97 1u4rD1 TYR 3 H 0.25 0.12 -0.11 -0.55 8.29 8.01 1u4rD1 TYR 3 HA -0.00 0.24 1.06 -0.75 4.56 5.10 1u4rD1 TYR 3 HB2 -0.00 -0.05 -0.04 -0.04 3.06 2.93 1u4rD1 TYR 3 HB3 -0.00 0.08 0.02 -0.04 2.98 3.03 1u4rD1 TYR 3 HD2 -0.00 -0.03 -0.06 -0.04 7.15 7.02 1u4rD1 TYR 3 HE2 -0.00 -0.01 -0.04 -0.04 6.85 6.76 1u4rD1 SER 4 H 0.08 0.17 0.15 -0.55 8.46 8.32 1u4rD1 SER 4 HA 0.04 0.14 0.78 -0.75 4.49 4.70 1u4rD1 SER 4 HB2 0.02 -0.01 0.05 -0.04 3.95 3.97 1u4rD1 SER 4 HB3 0.01 0.04 0.06 -0.04 3.93 4.00 1u4rD1 SER 5 H 0.02 0.11 0.13 -0.55 8.46 8.18 1u4rD1 SER 5 HA 0.03 0.03 0.43 -0.75 4.49 4.22 1u4rD1 SER 5 HB2 0.01 0.04 0.12 -0.04 3.95 4.07 1u4rD1 SER 5 HB3 0.01 -0.07 0.08 -0.04 3.93 3.91 1u4rD1 ASP 6 H 0.02 0.08 0.15 -0.55 8.40 8.10 1u4rD1 ASP 6 HA 0.01 0.27 0.88 -0.75 4.63 5.03 1u4rD1 ASP 6 HB2 0.02 -0.02 0.17 -0.04 2.71 2.84 1u4rD1 ASP 6 HB3 0.03 0.09 -0.07 -0.04 2.70 2.70 1u4rD1 THR 7 H 0.01 0.05 -0.02 -0.55 8.28 7.77 1u4rD1 THR 7 HA 0.02 0.11 0.62 -0.75 4.39 4.39 1u4rD1 THR 7 HB 0.02 0.05 -0.10 -0.04 4.32 4.26 1u4rD1 THR 7 HG23 0.02 -0.01 0.00 -0.04 1.22 1.19 1u4rD1 THR 8 H 0.02 0.15 0.13 -0.55 8.28 8.04 1u4rD1 THR 8 HA 0.00 0.26 0.91 -0.75 4.39 4.81 1u4rD1 THR 8 HB 0.02 -0.04 0.09 -0.04 4.32 4.35 1u4rD1 THR 8 HG23 0.02 -0.01 -0.16 -0.04 1.22 1.03 1u4rD1 PRO 9 HA 0.06 0.03 0.55 -0.51 4.44 4.58 1u4rD1 PRO 9 HB2 0.17 0.04 -0.03 -0.04 2.28 2.41 1u4rD1 PRO 9 HB3 0.09 0.03 0.04 -0.04 2.02 2.14 1u4rD1 PRO 9 HG2 0.17 -0.03 0.13 -0.04 2.03 2.26 1u4rD1 PRO 9 HG3 0.03 0.06 0.04 -0.04 2.03 2.12 1u4rD1 PRO 9 HD2 -0.01 0.06 0.23 -0.04 3.68 3.91 1u4rD1 PRO 9 HD3 -0.00 0.24 0.13 -0.04 3.65 3.97 1u4rD1 CYS 10 H 0.02 0.17 0.24 -0.55 8.50 8.37 1u4rD1 CYS 10 HA -0.08 0.19 0.92 -0.75 4.58 4.85 1u4rD1 CYS 10 HB2 -0.14 -0.01 0.05 -0.04 2.97 2.83 1u4rD1 CYS 10 HB3 -0.43 0.01 0.10 -0.04 2.97 2.61 1u4rD1 CYS 11 H -0.33 0.25 0.16 -0.55 8.50 8.02 1u4rD1 CYS 11 HA -0.20 0.16 1.00 -0.75 4.58 4.78 1u4rD1 CYS 11 HB2 -0.18 0.08 -0.01 -0.04 2.97 2.83 1u4rD1 CYS 11 HB3 -0.23 0.06 0.00 -0.04 2.97 2.76 1u4rD1 PHE 12 H -0.07 0.02 0.23 -0.55 8.34 7.97 1u4rD1 PHE 12 HA -0.13 0.21 0.81 -0.75 4.62 4.76 1u4rD1 PHE 12 HB2 -0.05 -0.01 0.00 -0.04 3.15 3.05 1u4rD1 PHE 12 HB3 -0.06 0.01 0.10 -0.04 3.06 3.08 1u4rD1 PHE 12 HD2 -0.03 0.01 -0.04 -0.04 7.28 7.17 1u4rD1 PHE 12 HE2 -0.01 -0.00 -0.05 -0.04 7.38 7.28 1u4rD1 PHE 12 HZ -0.00 -0.00 -0.04 -0.04 7.32 7.23 1u4rD1 ALA 13 H -0.12 0.03 0.23 -0.55 8.40 8.00 1u4rD1 ALA 13 HA -0.13 0.19 0.72 -0.75 4.34 4.37 1u4rD1 ALA 13 HB3 0.02 0.02 -0.03 -0.04 1.41 1.38 1u4rD1 TYR 14 H 0.05 0.24 0.10 -0.55 8.29 8.13 1u4rD1 TYR 14 HA 0.05 0.19 0.75 -0.75 4.56 4.79 1u4rD1 TYR 14 HB2 0.05 -0.01 0.04 -0.04 3.06 3.09 1u4rD1 TYR 14 HB3 0.06 0.04 -0.03 -0.04 2.98 3.02 1u4rD1 TYR 14 HD2 0.00 -0.01 -0.28 -0.04 7.15 6.83 1u4rD1 TYR 14 HE2 -0.04 0.02 -0.09 -0.04 6.85 6.71 1u4rD1 ILE 15 H 0.25 0.61 0.27 -0.55 8.25 8.82 1u4rD1 ILE 15 HA 0.12 -0.01 0.46 -0.75 4.18 3.99 1u4rD1 ILE 15 HB 0.17 0.01 0.14 -0.04 1.89 2.17 1u4rD1 ILE 15 HG12 0.04 0.10 -0.09 -0.04 1.49 1.50 1u4rD1 ILE 15 HG13 0.07 -0.07 0.08 -0.04 1.21 1.24 1u4rD1 ILE 15 HG23 0.37 0.02 -0.10 -0.04 0.93 1.17 1u4rD1 ILE 15 HD13 0.06 -0.01 -0.04 -0.04 0.88 0.85 1u4rD1 ALA 16 H 0.07 0.04 0.17 -0.55 8.40 8.13 1u4rD1 ALA 16 HA 0.12 0.14 0.72 -0.75 4.34 4.58 1u4rD1 ALA 16 HB3 0.04 -0.01 0.11 -0.04 1.41 1.51 1u4rD1 ARG 17 H -0.04 0.02 0.11 -0.55 8.46 8.00 1u4rD1 ARG 17 HA -0.18 0.08 0.46 -0.75 4.34 3.94 1u4rD1 PRO 18 HA -2.79 -0.02 0.33 -0.51 4.44 1.45 1u4rD1 PRO 18 HB2 -0.60 0.01 -0.02 -0.04 2.28 1.63 1u4rD1 PRO 18 HB3 -1.40 -0.01 0.05 -0.04 2.02 0.62 1u4rD1 PRO 18 HG2 -0.45 0.01 0.08 -0.04 2.03 1.63 1u4rD1 PRO 18 HG3 -1.31 -0.01 0.10 -0.04 2.03 0.78 1u4rD1 PRO 18 HD2 -0.34 0.06 0.19 -0.04 3.68 3.56 1u4rD1 PRO 18 HD3 -0.34 0.18 0.26 -0.04 3.65 3.72 1u4rD1 LEU 19 H -1.59 0.04 0.07 -0.55 8.37 6.34 1u4rD1 LEU 19 HA -0.15 0.13 0.51 -0.75 4.35 4.09 1u4rD1 LEU 19 HB2 0.15 -0.03 0.05 -0.04 1.64 1.77 1u4rD1 LEU 19 HB3 0.15 -0.03 -0.01 -0.04 1.64 1.71 1u4rD1 LEU 19 HG 0.08 0.16 -0.09 -0.04 1.64 1.75 1u4rD1 LEU 19 HD13 0.07 -0.01 0.02 -0.04 0.93 0.97 1u4rD1 LEU 19 HD23 0.24 -0.02 -0.05 -0.04 0.89 1.01 1u4rD1 PRO 20 HA -0.02 -0.03 0.43 -0.51 4.44 4.31 1u4rD1 PRO 20 HB2 0.00 0.04 0.07 -0.04 2.28 2.36 1u4rD1 PRO 20 HB3 -0.02 -0.01 0.07 -0.04 2.02 2.03 1u4rD1 PRO 20 HG2 -0.01 0.02 0.07 -0.04 2.03 2.07 1u4rD1 PRO 20 HG3 -0.05 0.06 0.07 -0.04 2.03 2.07 1u4rD1 PRO 20 HD2 -0.01 0.05 0.18 -0.04 3.68 3.87 1u4rD1 PRO 20 HD3 -0.07 0.21 0.22 -0.04 3.65 3.96 1u4rD1 ARG 21 H -0.03 0.06 0.18 -0.55 8.46 8.12 1u4rD1 ARG 21 HA -0.19 0.12 0.39 -0.75 4.34 3.92 1u4rD1 ARG 21 HB2 -0.63 0.02 0.09 -0.04 1.90 1.34 1u4rD1 ARG 21 HB3 -0.22 -0.06 0.11 -0.04 1.80 1.59 1u4rD1 ARG 21 HG2 -0.37 -0.00 -0.06 -0.04 1.67 1.20 1u4rD1 ARG 21 HG3 -0.32 -0.01 -0.30 -0.04 1.67 1.00 1u4rD1 ARG 21 HD2 -0.87 0.01 0.03 -0.04 3.22 2.35 1u4rD1 ARG 21 HD3 -1.66 -0.04 -0.01 -0.04 3.22 1.47 1u4rD1 ALA 22 H -0.13 -0.01 -0.09 -0.55 8.40 7.62 1u4rD1 ALA 22 HA -0.31 0.01 0.36 -0.75 4.34 3.65 1u4rD1 ALA 22 HB3 -0.32 0.01 0.03 -0.04 1.41 1.09 1u4rD1 HIS 23 H -0.38 0.11 0.17 -0.55 8.41 7.76 1u4rD1 HIS 23 HA -0.01 0.08 0.32 -0.75 4.63 4.27 1u4rD1 HIS 23 HB2 0.00 0.06 -0.03 -0.04 3.26 3.25 1u4rD1 HIS 23 HB3 0.01 0.01 0.16 -0.04 3.20 3.33 1u4rD1 HIS 23 HD2 -0.01 0.06 0.03 -0.04 6.97 7.01 1u4rD1 HIS 23 HE1 -0.01 -0.00 -0.05 -0.04 7.75 7.64 1u4rD1 ILE 24 H -0.03 0.33 -0.25 -0.55 8.25 7.75 1u4rD1 ILE 24 HA 0.07 -0.10 0.42 -0.75 4.18 3.82 1u4rD1 ILE 24 HB -0.04 0.01 0.03 -0.04 1.89 1.85 1u4rD1 ILE 24 HG12 -0.04 0.24 -0.06 -0.04 1.49 1.58 1u4rD1 ILE 24 HG13 -0.09 -0.09 -0.05 -0.04 1.21 0.93 1u4rD1 ILE 24 HG23 0.12 -0.03 -0.25 -0.04 0.93 0.72 1u4rD1 ILE 24 HD13 0.07 -0.04 -0.12 -0.04 0.88 0.75 1u4rD1 LYS 25 H 0.11 0.50 0.29 -0.55 8.42 8.76 1u4rD1 LYS 25 HA 0.07 0.12 0.68 -0.75 4.32 4.44 1u4rD1 LYS 25 HB2 0.09 0.08 0.17 -0.04 1.87 2.17 1u4rD1 LYS 25 HB3 0.07 -0.07 0.01 -0.04 1.79 1.76 1u4rD1 LYS 25 HG2 0.06 -0.03 -0.02 -0.04 1.46 1.43 1u4rD1 LYS 25 HG3 0.08 0.01 -0.12 -0.04 1.46 1.38 1u4rD1 LYS 25 HD2 0.06 0.05 -0.00 -0.04 1.69 1.76 1u4rD1 LYS 25 HD3 0.05 -0.06 0.01 -0.04 1.68 1.63 1u4rD1 LYS 25 HE2 0.03 -0.05 0.06 -0.04 2.99 3.00 1u4rD1 LYS 25 HE3 0.04 -0.08 0.23 -0.04 2.99 3.14 1u4rD1 GLU 26 H 0.16 0.26 0.26 -0.55 8.60 8.74 1u4rD1 GLU 26 HA 0.15 0.19 0.66 -0.75 4.29 4.53 1u4rD1 GLU 26 HB2 0.09 -0.04 -0.23 -0.04 2.09 1.86 1u4rD1 GLU 26 HB3 0.12 -0.01 -0.04 -0.04 1.99 2.02 1u4rD1 GLU 26 HG2 0.01 -0.03 0.03 -0.04 2.34 2.31 1u4rD1 GLU 26 HG3 -0.01 -0.04 0.18 -0.04 2.34 2.43 1u4rD1 TYR 27 H 0.00 0.36 0.25 -0.55 8.29 8.35 1u4rD1 TYR 27 HA -0.06 0.35 0.90 -0.75 4.56 4.99 1u4rD1 TYR 27 HB2 -0.32 -0.02 0.02 -0.04 3.06 2.70 1u4rD1 TYR 27 HB3 0.21 -0.01 -0.23 -0.04 2.98 2.91 1u4rD1 TYR 27 HD2 -0.28 -0.01 -0.14 -0.04 7.15 6.68 1u4rD1 TYR 27 HE2 -0.66 0.01 -0.08 -0.04 6.85 6.07 1u4rD1 PHE 28 H -0.39 0.44 0.34 -0.55 8.34 8.18 1u4rD1 PHE 28 HA -0.58 0.07 0.51 -0.75 4.62 3.86 1u4rD1 PHE 28 HB2 -0.16 0.04 0.10 -0.04 3.15 3.09 1u4rD1 PHE 28 HB3 -0.22 0.13 -0.10 -0.04 3.06 2.83 1u4rD1 PHE 28 HD2 -0.06 0.08 -0.45 -0.04 7.28 6.81 1u4rD1 PHE 28 HE2 -0.01 0.01 -0.17 -0.04 7.38 7.16 1u4rD1 PHE 28 HZ -0.01 -0.01 -0.12 -0.04 7.32 7.14 1u4rD1 TYR 29 H 0.04 0.16 0.18 -0.55 8.29 8.12 1u4rD1 TYR 29 HA -0.03 0.27 0.98 -0.75 4.56 5.02 1u4rD1 TYR 29 HB2 0.06 -0.04 0.15 -0.04 3.06 3.18 1u4rD1 TYR 29 HB3 0.02 0.09 0.09 -0.04 2.98 3.14 1u4rD1 TYR 29 HD2 0.02 0.05 0.00 -0.04 7.15 7.18 1u4rD1 TYR 29 HE2 0.03 0.00 -0.05 -0.04 6.85 6.80 1u4rD1 THR 30 H 0.09 0.40 0.25 -0.55 8.28 8.48 1u4rD1 THR 30 HA 0.26 0.05 0.40 -0.75 4.39 4.35 1u4rD1 THR 30 HB 0.05 0.05 0.13 -0.04 4.32 4.50 1u4rD1 THR 30 HG23 0.02 -0.01 -0.10 -0.04 1.22 1.09 1u4rD1 SER 31 H 0.08 0.12 0.16 -0.55 8.46 8.28 1u4rD1 SER 31 HA 0.05 0.07 0.39 -0.75 4.49 4.24 1u4rD1 SER 31 HB2 0.02 0.09 0.14 -0.04 3.95 4.15 1u4rD1 SER 31 HB3 0.03 0.03 0.11 -0.04 3.93 4.06 1u4rD1 GLY 32 H 0.02 0.12 0.17 -0.55 8.43 8.20 1u4rD1 GLY 32 HA2 0.00 0.14 0.37 -0.51 4.01 4.01 1u4rD1 GLY 32 HA3 0.00 -0.01 0.32 -0.51 4.01 3.82 1u4rD1 LYS 33 H 0.01 -0.08 -0.38 -0.55 8.42 7.41 1u4rD1 LYS 33 HA 0.01 0.05 0.30 -0.75 4.32 3.93 1u4rD1 LYS 33 HB2 0.01 -0.06 -0.03 -0.04 1.87 1.75 1u4rD1 LYS 33 HB3 0.01 0.01 -0.04 -0.04 1.79 1.73 1u4rD1 LYS 33 HG2 0.01 0.03 0.00 -0.04 1.46 1.46 1u4rD1 LYS 33 HG3 0.01 -0.08 0.02 -0.04 1.46 1.36 1u4rD1 LYS 33 HD2 0.01 -0.01 -0.01 -0.04 1.69 1.63 1u4rD1 LYS 33 HD3 0.01 0.02 -0.01 -0.04 1.68 1.65 1u4rD1 LYS 33 HE2 0.01 0.02 -0.00 -0.04 2.99 2.97 1u4rD1 LYS 33 HE3 0.01 0.01 -0.01 -0.04 2.99 2.96 1u4rD1 CYS 34 H 0.00 0.23 -0.39 -0.55 8.50 7.79 1u4rD1 CYS 34 HA -0.01 -0.04 0.35 -0.75 4.58 4.12 1u4rD1 CYS 34 HB2 -0.04 0.22 -0.08 -0.04 2.97 3.02 1u4rD1 CYS 34 HB3 -0.12 -0.14 0.09 -0.04 2.97 2.76 1u4rD1 SER 35 H -0.02 0.03 0.16 -0.55 8.46 8.08 1u4rD1 SER 35 HA 0.01 0.16 0.47 -0.75 4.49 4.38 1u4rD1 SER 35 HB2 0.04 -0.01 0.08 -0.04 3.95 4.03 1u4rD1 SER 35 HB3 0.06 -0.01 0.13 -0.04 3.93 4.07 1u4rD1 ASN 36 H -0.10 0.03 -0.08 -0.55 8.53 7.84 1u4rD1 ASN 36 HA -0.00 0.25 0.99 -0.75 4.76 5.25 1u4rD1 ASN 36 HB2 -0.14 0.01 0.02 -0.04 2.88 2.73 1u4rD1 ASN 36 HB3 -0.00 0.03 -0.01 -0.04 2.79 2.77 1u4rD1 ASN 36 HD21 0.09 -0.06 0.05 -0.04 7.03 7.07 1u4rD1 ASN 36 HD22 -0.23 0.31 0.15 -0.04 7.74 7.93 1u4rD1 PRO 37 HA 0.01 0.12 0.42 -0.51 4.44 4.48 1u4rD1 PRO 37 HB2 -0.01 -0.05 0.01 -0.04 2.28 2.19 1u4rD1 PRO 37 HB3 -0.03 0.03 0.06 -0.04 2.02 2.03 1u4rD1 PRO 37 HG2 -0.01 -0.00 0.05 -0.04 2.03 2.03 1u4rD1 PRO 37 HG3 -0.01 0.12 -0.00 -0.04 2.03 2.10 1u4rD1 PRO 37 HD2 0.03 0.02 0.20 -0.04 3.68 3.89 1u4rD1 PRO 37 HD3 0.01 0.30 0.21 -0.04 3.65 4.12 1u4rD1 ALA 38 H 0.05 0.24 0.26 -0.55 8.40 8.40 1u4rD1 ALA 38 HA 0.05 0.10 0.61 -0.75 4.34 4.35 1u4rD1 ALA 38 HB3 0.09 0.03 -0.10 -0.04 1.41 1.40 1u4rD1 VAL 39 H -0.10 0.54 0.35 -0.55 8.24 8.48 1u4rD1 VAL 39 HA -0.17 0.19 0.96 -0.75 4.13 4.36 1u4rD1 VAL 39 HB -0.40 -0.03 0.04 -0.04 2.12 1.69 1u4rD1 VAL 39 HG13 -0.86 -0.01 -0.22 -0.04 0.97 -0.16 1u4rD1 VAL 39 HG23 -0.02 -0.00 -0.11 -0.04 0.95 0.77 1u4rD1 VAL 40 H -0.62 0.87 0.37 -0.55 8.24 8.31 1u4rD1 VAL 40 HA -0.35 0.39 1.11 -0.75 4.13 4.53 1u4rD1 VAL 40 HB -2.19 0.03 0.04 -0.04 2.12 -0.05 1u4rD1 VAL 40 HG13 -0.26 -0.02 -0.38 -0.04 0.97 0.27 1u4rD1 VAL 40 HG23 -0.27 -0.02 -0.30 -0.04 0.95 0.32 1u4rD1 PHE 41 H -0.05 0.63 0.27 -0.55 8.34 8.63 1u4rD1 PHE 41 HA 0.03 0.24 0.98 -0.75 4.62 5.11 1u4rD1 PHE 41 HB2 0.09 -0.04 0.15 -0.04 3.15 3.31 1u4rD1 PHE 41 HB3 0.13 0.03 -0.06 -0.04 3.06 3.11 1u4rD1 PHE 41 HD2 0.11 0.08 -0.06 -0.04 7.28 7.37 1u4rD1 PHE 41 HE2 -0.38 -0.03 -0.15 -0.04 7.38 6.77 1u4rD1 PHE 41 HZ -0.27 0.05 -0.04 -0.04 7.32 7.03 1u4rD1 VAL 42 H 0.23 0.65 0.20 -0.55 8.24 8.78 1u4rD1 VAL 42 HA 0.15 0.24 0.63 -0.75 4.13 4.39 1u4rD1 VAL 42 HB 0.16 -0.19 0.21 -0.04 2.12 2.26 1u4rD1 VAL 42 HG13 0.11 0.04 -0.16 -0.04 0.97 0.93 1u4rD1 VAL 42 HG23 0.25 0.02 -0.20 -0.04 0.95 0.98 1u4rD1 THR 43 H 0.13 0.74 0.29 -0.55 8.28 8.89 1u4rD1 THR 43 HA 0.11 0.13 0.43 -0.75 4.39 4.30 1u4rD1 THR 43 HB 0.08 -0.06 0.18 -0.04 4.32 4.48 1u4rD1 THR 43 HG23 0.11 0.09 0.05 -0.04 1.22 1.42 1u4rD1 ALA 44 H 0.08 0.22 0.16 -0.55 8.40 8.31 1u4rD1 ALA 44 HA 0.06 0.18 0.52 -0.75 4.34 4.34 1u4rD1 ALA 44 HB3 0.05 0.05 0.12 -0.04 1.41 1.59 1u4rD1 ALA 45 H 0.05 0.01 -0.22 -0.55 8.40 7.69 1u4rD1 ALA 45 HA 0.03 0.19 0.55 -0.75 4.34 4.36 1u4rD1 ALA 45 HB3 0.03 -0.00 0.07 -0.04 1.41 1.47 1u4rD1 ASN 46 H 0.06 0.42 -0.89 -0.55 8.53 7.56 1u4rD1 ASN 46 HA 0.07 0.12 0.17 -0.75 4.76 4.36 1u4rD1 ALA 47 H 0.07 -0.11 -0.42 -0.55 8.40 7.40 1u4rD1 ALA 47 HA 0.07 0.17 0.62 -0.75 4.34 4.44 1u4rD1 ALA 47 HB3 0.07 -0.00 -0.03 -0.04 1.41 1.41 1u4rD1 GLN 48 H 0.08 0.19 0.11 -0.55 8.47 8.31 1u4rD1 GLN 48 HA 0.11 0.23 0.68 -0.75 4.36 4.63 1u4rD1 GLN 48 HB2 0.11 -0.03 0.16 -0.04 2.15 2.34 1u4rD1 GLN 48 HB3 0.13 0.00 -0.09 -0.04 2.02 2.02 1u4rD1 GLN 48 HG2 0.21 0.02 -0.20 -0.04 2.40 2.38 1u4rD1 GLN 48 HG3 0.12 0.07 -0.05 -0.04 2.39 2.48 1u4rD1 GLN 48 HE21 0.08 0.00 -0.06 -0.04 6.97 6.96 1u4rD1 GLN 48 HE22 0.25 0.01 -0.11 -0.04 7.69 7.80 1u4rD1 VAL 49 H 0.12 0.78 0.27 -0.55 8.24 8.85 1u4rD1 VAL 49 HA 0.09 0.13 0.90 -0.75 4.13 4.48 1u4rD1 VAL 49 HB 0.24 -0.01 0.12 -0.04 2.12 2.43 1u4rD1 VAL 49 HG13 0.17 0.02 -0.07 -0.04 0.97 1.06 1u4rD1 VAL 49 HG23 0.12 0.02 -0.11 -0.04 0.95 0.94 1u4rD1 CYS 50 H 0.08 0.13 0.22 -0.55 8.50 8.38 1u4rD1 CYS 50 HA -0.01 0.21 0.77 -0.75 4.58 4.80 1u4rD1 CYS 50 HB2 0.06 -0.04 0.26 -0.04 2.97 3.22 1u4rD1 CYS 50 HB3 0.07 0.07 0.13 -0.04 2.97 3.20 1u4rD1 ALA 51 H -0.01 0.66 0.45 -0.55 8.40 8.96 1u4rD1 ALA 51 HA 0.14 0.10 0.94 -0.75 4.34 4.77 1u4rD1 ALA 51 HB3 -0.18 0.01 -0.06 -0.04 1.41 1.14 1u4rD1 ASN 52 H -0.27 0.21 0.16 -0.55 8.53 8.08 1u4rD1 ASN 52 HA -1.12 0.24 0.67 -0.75 4.76 3.79 1u4rD1 ASN 52 HB2 -1.04 0.07 0.09 -0.04 2.88 1.96 1u4rD1 ASN 52 HB3 -0.34 -0.02 0.22 -0.04 2.79 2.60 1u4rD1 ASN 52 HD21 -0.12 0.04 -0.02 -0.04 7.03 6.89 1u4rD1 ASN 52 HD22 -0.14 0.04 0.00 -0.04 7.74 7.60 1u4rD1 PRO 53 HA -0.25 0.06 0.29 -0.51 4.44 4.03 1u4rD1 PRO 53 HB2 -0.11 0.06 -0.01 -0.04 2.28 2.18 1u4rD1 PRO 53 HB3 -0.08 0.02 0.00 -0.04 2.02 1.92 1u4rD1 PRO 53 HG2 -0.15 0.03 -0.07 -0.04 2.03 1.81 1u4rD1 PRO 53 HG3 -0.09 0.07 -0.11 -0.04 2.03 1.86 1u4rD1 PRO 53 HD2 -0.40 0.12 0.25 -0.04 3.68 3.60 1u4rD1 PRO 53 HD3 -0.21 0.15 0.30 -0.04 3.65 3.85 1u4rD1 GLU 54 H -0.24 0.02 -0.64 -0.55 8.60 7.19 1u4rD1 GLU 54 HA -0.11 0.20 0.66 -0.75 4.29 4.28 1u4rD1 GLU 54 HB2 -0.11 -0.02 -0.04 -0.04 2.09 1.87 1u4rD1 GLU 54 HB3 -0.07 0.01 0.06 -0.04 1.99 1.95 1u4rD1 GLU 54 HG2 -0.08 0.05 -0.08 -0.04 2.34 2.19 1u4rD1 GLU 54 HG3 -0.13 -0.06 -0.09 -0.04 2.34 2.02 1u4rD1 LYS 55 H -0.26 0.43 -0.06 -0.55 8.42 7.98 1u4rD1 LYS 55 HA -0.06 0.10 0.53 -0.75 4.32 4.13 1u4rD1 LYS 55 HB2 -0.55 0.02 0.13 -0.04 1.87 1.44 1u4rD1 LYS 55 HB3 -0.03 -0.09 0.08 -0.04 1.79 1.71 1u4rD1 LYS 55 HG2 -0.15 -0.01 0.12 -0.04 1.46 1.38 1u4rD1 LYS 55 HG3 0.12 0.08 0.10 -0.04 1.46 1.71 1u4rD1 LYS 55 HD2 0.11 -0.01 0.06 -0.04 1.69 1.81 1u4rD1 LYS 55 HD3 -0.01 0.01 -0.07 -0.04 1.68 1.56 1u4rD1 LYS 55 HE2 -0.02 -0.03 -0.00 -0.04 2.99 2.89 1u4rD1 LYS 55 HE3 0.08 0.07 0.04 -0.04 2.99 3.14 1u4rD1 LYS 56 H 0.02 0.17 0.19 -0.55 8.42 8.25 1u4rD1 LYS 56 HA -0.03 0.15 0.39 -0.75 4.32 4.08 1u4rD1 LYS 56 HB2 0.04 0.07 0.17 -0.04 1.87 2.10 1u4rD1 LYS 56 HB3 0.11 -0.07 0.17 -0.04 1.79 1.96 1u4rD1 LYS 56 HG2 0.05 0.03 0.00 -0.04 1.46 1.50 1u4rD1 LYS 56 HG3 0.07 -0.02 -0.16 -0.04 1.46 1.31 1u4rD1 LYS 56 HD2 0.01 -0.01 0.05 -0.04 1.69 1.69 1u4rD1 LYS 56 HD3 0.01 0.03 0.03 -0.04 1.68 1.72 1u4rD1 LYS 56 HE2 0.02 0.01 -0.01 -0.04 2.99 2.97 1u4rD1 LYS 56 HE3 0.03 -0.01 -0.03 -0.04 2.99 2.94 1u4rD1 TRP 57 H 0.31 0.12 -0.03 -0.55 7.97 7.83 1u4rD1 TRP 57 HA -0.03 0.09 0.36 -0.75 4.62 4.28 1u4rD1 TRP 57 HB2 -0.31 0.05 0.06 -0.04 3.23 2.99 1u4rD1 TRP 57 HB3 -0.09 0.03 0.11 -0.04 3.23 3.24 1u4rD1 TRP 57 HD1 -0.08 -0.06 0.06 -0.04 7.22 7.10 1u4rD1 TRP 57 HE1 -0.07 0.13 -0.00 -0.04 10.20 10.22 1u4rD1 TRP 57 HE3 -1.73 0.03 -0.16 -0.04 7.59 5.70 1u4rD1 TRP 57 HZ2 -0.03 0.14 -0.12 -0.04 7.44 7.40 1u4rD1 TRP 57 HZ3 -0.59 0.11 -0.06 -0.04 7.13 6.56 1u4rD1 TRP 57 HH2 0.05 0.08 -0.06 -0.04 7.19 7.21 1u4rD1 VAL 58 H -1.04 0.08 -0.51 -0.55 8.24 6.22 1u4rD1 VAL 58 HA -0.80 0.03 0.33 -0.75 4.13 2.94 1u4rD1 VAL 58 HB -0.56 0.18 0.00 -0.04 2.12 1.70 1u4rD1 VAL 58 HG13 -0.40 -0.01 -0.29 -0.04 0.97 0.22 1u4rD1 VAL 58 HG23 -1.49 -0.01 -0.08 -0.04 0.95 -0.68 1u4rD1 ARG 59 H -0.24 0.55 -0.13 -0.55 8.46 8.09 1u4rD1 ARG 59 HA -0.10 0.01 0.35 -0.75 4.34 3.84 1u4rD1 ARG 59 HB2 -0.06 0.09 0.13 -0.04 1.90 2.02 1u4rD1 ARG 59 HB3 -0.05 -0.05 -0.01 -0.04 1.80 1.65 1u4rD1 ARG 59 HG2 -0.07 -0.05 -0.00 -0.04 1.67 1.51 1u4rD1 ARG 59 HG3 -0.13 0.05 -0.03 -0.04 1.67 1.52 1u4rD1 ARG 59 HD2 -0.09 0.05 -0.26 -0.04 3.22 2.88 1u4rD1 ARG 59 HD3 -0.10 0.06 -0.56 -0.04 3.22 2.58 1u4rD1 GLU 60 H -0.01 0.45 -0.32 -0.55 8.60 8.17 1u4rD1 GLU 60 HA 0.05 0.03 0.40 -0.75 4.29 4.02 1u4rD1 TYR 61 H 0.36 0.67 0.06 -0.55 8.29 8.82 1u4rD1 TYR 61 HA -0.03 -0.00 0.31 -0.75 4.56 4.08 1u4rD1 TYR 61 HB2 -0.03 0.08 0.12 -0.04 3.06 3.19 1u4rD1 TYR 61 HB3 -0.25 -0.01 -0.08 -0.04 2.98 2.60 1u4rD1 TYR 61 HD2 -0.27 -0.04 0.01 -0.04 7.15 6.80 1u4rD1 TYR 61 HE2 0.04 0.06 -0.12 -0.04 6.85 6.78 1u4rD1 ILE 62 H 0.05 0.51 -0.27 -0.55 8.25 7.99 1u4rD1 ILE 62 HA -0.30 -0.01 0.31 -0.75 4.18 3.42 1u4rD1 ILE 62 HB -0.17 0.13 0.09 -0.04 1.89 1.90 1u4rD1 ILE 62 HG12 -0.92 -0.08 -0.05 -0.04 1.49 0.41 1u4rD1 ILE 62 HG13 -0.18 0.20 0.02 -0.04 1.21 1.20 1u4rD1 ILE 62 HG23 -0.53 -0.01 -0.16 -0.04 0.93 0.18 1u4rD1 ILE 62 HD13 -0.28 -0.02 -0.09 -0.04 0.88 0.45 1u4rD1 ASN 63 H -0.03 0.43 -0.11 -0.55 8.53 8.27 1u4rD1 ASN 63 HA 0.00 -0.02 0.35 -0.75 4.76 4.34 1u4rD1 ASN 63 HB2 -0.00 0.03 0.15 -0.04 2.88 3.01 1u4rD1 ASN 63 HB3 0.01 0.14 0.16 -0.04 2.79 3.06 1u4rD1 ASN 63 HD21 0.01 -0.03 -0.01 -0.04 7.03 6.96 1u4rD1 ASN 63 HD22 0.01 -0.01 0.02 -0.04 7.74 7.72 1u4rD1 SER 64 H 0.01 0.54 -0.25 -0.55 8.46 8.21 1u4rD1 SER 64 HA -0.01 0.00 0.36 -0.75 4.49 4.10 1u4rD1 SER 64 HB2 -0.03 -0.07 -0.01 -0.04 3.95 3.80 1u4rD1 SER 64 HB3 -0.06 0.08 0.10 -0.04 3.93 4.01 1u4rD1 LEU 65 H 0.02 0.76 -0.03 -0.55 8.37 8.57 1u4rD1 LEU 65 HA 0.04 0.02 0.41 -0.75 4.35 4.06 1u4rD1 LEU 65 HB2 0.14 0.11 0.15 -0.04 1.64 2.00 1u4rD1 LEU 65 HB3 0.19 -0.06 -0.04 -0.04 1.64 1.70 1u4rD1 LEU 65 HG 0.03 0.09 -0.02 -0.04 1.64 1.70 1u4rD1 LEU 65 HD13 0.29 -0.06 -0.28 -0.04 0.93 0.84 1u4rD1 LEU 65 HD23 0.07 -0.02 -0.17 -0.04 0.89 0.74 1u4rD1 GLU 66 H 0.07 0.56 -0.12 -0.55 8.60 8.56 1u4rD1 GLU 66 HA 0.09 0.03 0.45 -0.75 4.29 4.11 1u4rD1 GLU 66 HB2 0.07 0.09 0.07 -0.04 2.09 2.27 1u4rD1 GLU 66 HB3 0.08 -0.06 0.09 -0.04 1.99 2.06 1u4rD1 GLU 66 HG2 0.24 -0.04 0.00 -0.04 2.34 2.50 1u4rD1 GLU 66 HG3 0.19 0.17 0.03 -0.04 2.34 2.69 1u4rD1 MET 67 H 0.03 0.37 -0.52 -0.55 8.47 7.80 1u4rD1 MET 67 HA 0.02 0.09 0.79 -0.75 4.52 4.66 1u4rD1 MET 67 HB2 0.01 0.09 0.07 -0.04 2.15 2.27 1u4rD1 MET 67 HB3 0.01 -0.10 0.15 -0.04 2.03 2.04 1u4rD1 MET 67 HG2 0.02 -0.05 -0.11 -0.04 2.63 2.45 1u4rD1 MET 67 HG3 0.02 0.43 0.04 -0.04 2.56 3.00 1u4rD1 MET 67 HE3 0.01 0.00 -0.09 -0.04 2.10 1.98 1u4rD1 SER 68 H 0.03 0.30 -0.44 -0.55 8.46 7.80 1u4rD1 SER 68 HA 0.02 0.04 0.11 -0.75 4.49 3.90 1u4rD1 SER 68 HB2 0.01 0.08 0.26 -0.04 3.95 4.26 1u4rD1 SER 68 HB3 0.00 0.00 0.20 -0.04 3.93 4.10