============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. PHE 9 1.000 0.568 -4.398 -3.664 -99.200 -91.000 TYR 11 0.840 0.029 3.576 -9.652 -99.200 -91.000 HIS 20 0.900 -10.212 17.846 1.472 -99.200 -91.000 TYR 24 0.840 6.218 14.655 -1.906 -99.200 -91.000 PHE 25 1.000 4.345 7.799 2.169 -99.200 -91.000 TYR 26 0.840 8.418 10.135 -5.310 -99.200 -91.000 PHE 38 1.000 -0.145 13.501 -4.013 -99.200 -91.000 TRP 52 1.040 -3.234 13.844 -11.069 -99.200 -91.000 TRP6 52 1.020 -3.217 13.199 -8.806 -99.200 -91.000 TYR 56 0.840 -2.613 17.884 -6.787 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1u4rA1 SER 4 HA -0.01 -0.01 0.15 -0.75 4.49 3.87 1u4rA1 SER 4 HB2 -0.01 -0.17 0.18 -0.04 3.95 3.92 1u4rA1 SER 4 HB3 -0.01 0.05 0.09 -0.04 3.93 4.01 1u4rA1 SER 5 H -0.01 0.09 0.09 -0.55 8.46 8.08 1u4rA1 SER 5 HA -0.00 0.20 0.73 -0.75 4.49 4.67 1u4rA1 SER 5 HB2 -0.00 -0.02 0.04 -0.04 3.95 3.93 1u4rA1 SER 5 HB3 -0.00 -0.02 0.05 -0.04 3.93 3.91 1u4rA1 ASP 6 H -0.01 0.06 -0.27 -0.55 8.40 7.64 1u4rA1 ASP 6 HA -0.00 0.07 0.64 -0.75 4.63 4.58 1u4rA1 ASP 6 HB2 -0.01 0.04 0.03 -0.04 2.71 2.73 1u4rA1 ASP 6 HB3 -0.01 0.08 0.02 -0.04 2.70 2.75 1u4rA1 THR 7 H 0.00 0.03 0.11 -0.55 8.28 7.88 1u4rA1 THR 7 HA 0.01 0.05 0.31 -0.75 4.39 4.01 1u4rA1 THR 7 HB 0.03 0.02 -0.02 -0.04 4.32 4.31 1u4rA1 THR 7 HG23 0.02 -0.00 0.06 -0.04 1.22 1.25 1u4rA1 THR 8 H 0.02 0.15 0.13 -0.55 8.28 8.03 1u4rA1 THR 8 HA -0.00 0.24 0.89 -0.75 4.39 4.77 1u4rA1 THR 8 HB 0.02 -0.07 0.06 -0.04 4.32 4.29 1u4rA1 THR 8 HG23 0.01 0.01 -0.07 -0.04 1.22 1.13 1u4rA1 PRO 9 HA 0.06 0.03 0.56 -0.51 4.44 4.58 1u4rA1 PRO 9 HB2 0.16 0.02 -0.04 -0.04 2.28 2.38 1u4rA1 PRO 9 HB3 0.09 0.03 0.04 -0.04 2.02 2.13 1u4rA1 PRO 9 HG2 0.12 -0.03 0.12 -0.04 2.03 2.20 1u4rA1 PRO 9 HG3 0.02 0.06 0.03 -0.04 2.03 2.09 1u4rA1 PRO 9 HD2 -0.02 0.09 0.22 -0.04 3.68 3.93 1u4rA1 PRO 9 HD3 -0.01 0.20 0.07 -0.04 3.65 3.87 1u4rA1 CYS 10 H 0.02 0.21 0.25 -0.55 8.50 8.43 1u4rA1 CYS 10 HA -0.08 0.17 0.84 -0.75 4.58 4.77 1u4rA1 CYS 10 HB2 -0.10 -0.00 0.02 -0.04 2.97 2.85 1u4rA1 CYS 10 HB3 -0.39 -0.01 0.06 -0.04 2.97 2.58 1u4rA1 CYS 11 H -0.31 0.23 0.12 -0.55 8.50 7.99 1u4rA1 CYS 11 HA -0.21 0.18 0.99 -0.75 4.58 4.78 1u4rA1 CYS 11 HB2 -0.14 0.06 -0.02 -0.04 2.97 2.82 1u4rA1 CYS 11 HB3 -0.17 0.06 0.01 -0.04 2.97 2.83 1u4rA1 PHE 12 H -0.08 0.16 0.18 -0.55 8.34 8.04 1u4rA1 PHE 12 HA -0.12 0.22 0.85 -0.75 4.62 4.80 1u4rA1 PHE 12 HB2 -0.05 -0.00 0.03 -0.04 3.15 3.09 1u4rA1 PHE 12 HB3 -0.06 0.01 0.17 -0.04 3.06 3.14 1u4rA1 PHE 12 HD2 -0.03 0.01 -0.04 -0.04 7.28 7.18 1u4rA1 PHE 12 HE2 -0.01 -0.00 -0.05 -0.04 7.38 7.28 1u4rA1 PHE 12 HZ -0.00 -0.00 -0.04 -0.04 7.32 7.24 1u4rA1 ALA 13 H -0.22 0.23 0.10 -0.55 8.40 7.96 1u4rA1 ALA 13 HA -0.23 0.11 0.46 -0.75 4.34 3.93 1u4rA1 ALA 13 HB3 -0.01 0.04 -0.07 -0.04 1.41 1.33 1u4rA1 TYR 14 H -0.02 0.24 0.09 -0.55 8.29 8.05 1u4rA1 TYR 14 HA 0.02 0.17 0.67 -0.75 4.56 4.66 1u4rA1 TYR 14 HB2 0.04 0.04 0.01 -0.04 3.06 3.10 1u4rA1 TYR 14 HB3 0.03 -0.13 0.01 -0.04 2.98 2.85 1u4rA1 TYR 14 HD2 -0.02 0.01 -0.22 -0.04 7.15 6.87 1u4rA1 TYR 14 HE2 -0.05 0.07 -0.03 -0.04 6.85 6.80 1u4rA1 ILE 15 H 0.22 0.60 0.25 -0.55 8.25 8.76 1u4rA1 ILE 15 HA 0.11 0.00 0.42 -0.75 4.18 3.96 1u4rA1 ILE 15 HB 0.18 0.15 0.19 -0.04 1.89 2.36 1u4rA1 ILE 15 HG12 0.04 0.06 0.02 -0.04 1.49 1.57 1u4rA1 ILE 15 HG13 0.04 -0.17 0.11 -0.04 1.21 1.15 1u4rA1 ILE 15 HG23 0.32 -0.05 -0.11 -0.04 0.93 1.05 1u4rA1 ILE 15 HD13 0.05 0.00 0.05 -0.04 0.88 0.95 1u4rA1 ALA 16 H 0.06 0.09 0.20 -0.55 8.40 8.20 1u4rA1 ALA 16 HA 0.12 0.18 0.69 -0.75 4.34 4.57 1u4rA1 ALA 16 HB3 0.04 0.00 0.12 -0.04 1.41 1.53 1u4rA1 ARG 17 H -0.02 0.15 -0.09 -0.55 8.46 7.95 1u4rA1 ARG 17 HA -0.17 0.16 0.72 -0.75 4.34 4.30 1u4rA1 ARG 17 HB2 -0.13 -0.05 -0.04 -0.04 1.90 1.63 1u4rA1 ARG 17 HB3 -0.22 0.08 0.05 -0.04 1.80 1.67 1u4rA1 ARG 17 HG2 -0.05 -0.08 -0.47 -0.04 1.67 1.04 1u4rA1 ARG 17 HG3 -0.08 -0.02 -0.06 -0.04 1.67 1.47 1u4rA1 ARG 17 HD2 -0.06 0.18 0.24 -0.04 3.22 3.54 1u4rA1 ARG 17 HD3 -0.04 -0.05 0.03 -0.04 3.22 3.12 1u4rA1 PRO 18 HA -2.94 -0.03 0.37 -0.51 4.44 1.33 1u4rA1 PRO 18 HB2 -0.54 0.04 -0.01 -0.04 2.28 1.73 1u4rA1 PRO 18 HB3 -1.02 0.03 0.06 -0.04 2.02 1.05 1u4rA1 PRO 18 HG2 -0.51 0.04 0.07 -0.04 2.03 1.59 1u4rA1 PRO 18 HG3 -1.81 -0.05 0.06 -0.04 2.03 0.19 1u4rA1 PRO 18 HD2 -0.42 0.12 0.16 -0.04 3.68 3.51 1u4rA1 PRO 18 HD3 -0.50 0.13 0.19 -0.04 3.65 3.44 1u4rA1 LEU 19 H -0.74 0.05 0.11 -0.55 8.37 7.24 1u4rA1 LEU 19 HA -0.19 0.14 0.54 -0.75 4.35 4.10 1u4rA1 LEU 19 HB2 -0.03 -0.02 -0.11 -0.04 1.64 1.45 1u4rA1 LEU 19 HB3 -0.05 0.07 -0.00 -0.04 1.64 1.62 1u4rA1 LEU 19 HG 0.12 -0.07 0.01 -0.04 1.64 1.67 1u4rA1 LEU 19 HD13 0.16 0.01 -0.06 -0.04 0.93 1.00 1u4rA1 LEU 19 HD23 0.03 0.03 -0.06 -0.04 0.89 0.85 1u4rA1 PRO 20 HA -0.07 0.02 0.45 -0.51 4.44 4.34 1u4rA1 PRO 20 HB2 -0.05 -0.02 0.04 -0.04 2.28 2.21 1u4rA1 PRO 20 HB3 -0.14 0.06 0.10 -0.04 2.02 1.99 1u4rA1 PRO 20 HG2 -0.45 -0.00 0.11 -0.04 2.03 1.65 1u4rA1 PRO 20 HG3 -0.51 0.07 0.07 -0.04 2.03 1.62 1u4rA1 PRO 20 HD2 -0.15 0.08 0.17 -0.04 3.68 3.73 1u4rA1 PRO 20 HD3 -0.18 0.16 0.15 -0.04 3.65 3.75 1u4rA1 ARG 21 H -0.05 0.14 0.21 -0.55 8.46 8.21 1u4rA1 ARG 21 HA -0.23 0.08 0.29 -0.75 4.34 3.72 1u4rA1 ARG 21 HB2 -0.33 0.02 0.14 -0.04 1.90 1.69 1u4rA1 ARG 21 HB3 -0.14 -0.06 0.12 -0.04 1.80 1.67 1u4rA1 ARG 21 HG2 -0.31 -0.01 -0.03 -0.04 1.67 1.28 1u4rA1 ARG 21 HG3 -0.22 0.07 -0.27 -0.04 1.67 1.22 1u4rA1 ARG 21 HD2 -0.58 -0.01 0.08 -0.04 3.22 2.68 1u4rA1 ARG 21 HD3 -1.69 -0.05 0.03 -0.04 3.22 1.47 1u4rA1 ALA 22 H 0.00 0.04 -0.12 -0.55 8.40 7.77 1u4rA1 ALA 22 HA -0.04 0.14 0.36 -0.75 4.34 4.04 1u4rA1 ALA 22 HB3 -0.02 -0.01 0.04 -0.04 1.41 1.38 1u4rA1 HIS 23 H 0.22 0.29 -0.50 -0.55 8.41 7.88 1u4rA1 HIS 23 HA -0.00 0.11 0.56 -0.75 4.63 4.55 1u4rA1 HIS 23 HB2 -0.01 0.13 0.01 -0.04 3.26 3.35 1u4rA1 HIS 23 HB3 0.01 -0.05 0.03 -0.04 3.20 3.14 1u4rA1 HIS 23 HD2 -0.03 -0.12 -0.13 -0.04 6.97 6.64 1u4rA1 HIS 23 HE1 -0.01 -0.02 -0.02 -0.04 7.75 7.66 1u4rA1 ILE 24 H 0.04 0.34 -0.17 -0.55 8.25 7.92 1u4rA1 ILE 24 HA 0.11 -0.02 0.45 -0.75 4.18 3.97 1u4rA1 ILE 24 HB -0.06 0.13 0.11 -0.04 1.89 2.04 1u4rA1 ILE 24 HG12 -0.03 0.07 -0.08 -0.04 1.49 1.41 1u4rA1 ILE 24 HG13 -0.14 -0.09 -0.07 -0.04 1.21 0.86 1u4rA1 ILE 24 HG23 0.17 -0.02 -0.18 -0.04 0.93 0.85 1u4rA1 ILE 24 HD13 0.06 -0.03 -0.17 -0.04 0.88 0.69 1u4rA1 LYS 25 H 0.13 0.64 0.47 -0.55 8.42 9.10 1u4rA1 LYS 25 HA 0.06 0.13 0.82 -0.75 4.32 4.58 1u4rA1 LYS 25 HB2 0.06 0.15 0.13 -0.04 1.87 2.17 1u4rA1 LYS 25 HB3 0.10 -0.05 0.15 -0.04 1.79 1.95 1u4rA1 LYS 25 HG2 0.06 -0.06 -0.20 -0.04 1.46 1.23 1u4rA1 LYS 25 HG3 0.05 -0.02 0.03 -0.04 1.46 1.47 1u4rA1 LYS 25 HD2 0.04 0.13 -0.03 -0.04 1.69 1.79 1u4rA1 LYS 25 HD3 0.06 -0.07 -0.19 -0.04 1.68 1.45 1u4rA1 LYS 25 HE2 0.04 -0.04 -0.07 -0.04 2.99 2.87 1u4rA1 LYS 25 HE3 0.03 -0.02 -0.03 -0.04 2.99 2.93 1u4rA1 GLU 26 H 0.17 0.41 0.35 -0.55 8.60 8.98 1u4rA1 GLU 26 HA 0.20 0.18 0.66 -0.75 4.29 4.57 1u4rA1 TYR 27 H 0.02 0.34 0.25 -0.55 8.29 8.35 1u4rA1 TYR 27 HA -0.08 0.25 0.84 -0.75 4.56 4.83 1u4rA1 TYR 27 HB2 -0.46 -0.05 -0.01 -0.04 3.06 2.50 1u4rA1 TYR 27 HB3 0.14 0.02 -0.29 -0.04 2.98 2.81 1u4rA1 TYR 27 HD2 -0.14 -0.03 -0.16 -0.04 7.15 6.78 1u4rA1 TYR 27 HE2 0.13 0.02 -0.08 -0.04 6.85 6.88 1u4rA1 PHE 28 H -0.36 0.33 0.23 -0.55 8.34 7.99 1u4rA1 PHE 28 HA -0.32 0.06 0.47 -0.75 4.62 4.08 1u4rA1 PHE 28 HB2 -0.10 0.03 0.10 -0.04 3.15 3.14 1u4rA1 PHE 28 HB3 -0.16 0.15 -0.13 -0.04 3.06 2.88 1u4rA1 PHE 28 HD2 -0.04 0.07 -0.52 -0.04 7.28 6.75 1u4rA1 PHE 28 HE2 -0.02 0.00 -0.17 -0.04 7.38 7.15 1u4rA1 PHE 28 HZ -0.02 -0.02 -0.12 -0.04 7.32 7.12 1u4rA1 TYR 29 H 0.32 0.17 0.16 -0.55 8.29 8.38 1u4rA1 TYR 29 HA -0.02 0.21 0.97 -0.75 4.56 4.97 1u4rA1 TYR 29 HB2 0.06 -0.05 0.17 -0.04 3.06 3.19 1u4rA1 TYR 29 HB3 0.03 0.12 0.04 -0.04 2.98 3.14 1u4rA1 TYR 29 HD2 0.06 0.01 -0.00 -0.04 7.15 7.18 1u4rA1 TYR 29 HE2 0.07 -0.00 -0.06 -0.04 6.85 6.82 1u4rA1 THR 30 H 0.05 0.43 0.25 -0.55 8.28 8.46 1u4rA1 THR 30 HA 0.28 0.03 0.40 -0.75 4.39 4.35 1u4rA1 THR 30 HB 0.05 0.08 0.15 -0.04 4.32 4.57 1u4rA1 THR 30 HG23 0.04 -0.03 -0.12 -0.04 1.22 1.08 1u4rA1 SER 31 H 0.08 0.13 0.18 -0.55 8.46 8.30 1u4rA1 SER 31 HA 0.04 0.05 0.41 -0.75 4.49 4.24 1u4rA1 SER 31 HB2 0.01 0.10 0.16 -0.04 3.95 4.18 1u4rA1 SER 31 HB3 0.02 0.01 0.08 -0.04 3.93 4.01 1u4rA1 GLY 32 H 0.02 0.12 0.19 -0.55 8.43 8.21 1u4rA1 GLY 32 HA2 0.02 0.17 0.45 -0.51 4.01 4.14 1u4rA1 GLY 32 HA3 0.01 -0.01 0.34 -0.51 4.01 3.84 1u4rA1 LYS 33 H 0.01 -0.05 -0.28 -0.55 8.42 7.55 1u4rA1 LYS 33 HA 0.01 0.06 0.34 -0.75 4.32 3.98 1u4rA1 LYS 33 HB2 0.01 -0.03 -0.05 -0.04 1.87 1.77 1u4rA1 LYS 33 HB3 0.02 0.01 -0.00 -0.04 1.79 1.78 1u4rA1 LYS 33 HG2 0.01 0.02 0.01 -0.04 1.46 1.46 1u4rA1 LYS 33 HG3 0.01 -0.10 0.04 -0.04 1.46 1.37 1u4rA1 LYS 33 HD2 0.01 0.02 -0.00 -0.04 1.69 1.67 1u4rA1 LYS 33 HD3 0.01 0.01 -0.01 -0.04 1.68 1.65 1u4rA1 LYS 33 HE2 0.00 -0.02 0.00 -0.04 2.99 2.93 1u4rA1 LYS 33 HE3 0.00 -0.03 0.01 -0.04 2.99 2.93 1u4rA1 CYS 34 H 0.01 0.24 -0.59 -0.55 8.50 7.61 1u4rA1 CYS 34 HA 0.01 -0.03 0.35 -0.75 4.58 4.15 1u4rA1 CYS 34 HB2 -0.02 0.30 -0.01 -0.04 2.97 3.20 1u4rA1 CYS 34 HB3 -0.10 -0.19 0.10 -0.04 2.97 2.74 1u4rA1 SER 35 H 0.02 0.03 0.16 -0.55 8.46 8.12 1u4rA1 SER 35 HA 0.03 0.17 0.49 -0.75 4.49 4.43 1u4rA1 SER 35 HB2 0.07 -0.01 0.08 -0.04 3.95 4.05 1u4rA1 SER 35 HB3 0.10 0.00 0.11 -0.04 3.93 4.10 1u4rA1 ASN 36 H -0.09 -0.01 -0.07 -0.55 8.53 7.82 1u4rA1 ASN 36 HA 0.02 0.24 0.94 -0.75 4.76 5.20 1u4rA1 ASN 36 HB2 -0.22 0.07 0.12 -0.04 2.88 2.82 1u4rA1 ASN 36 HB3 -0.03 0.06 -0.08 -0.04 2.79 2.69 1u4rA1 ASN 36 HD21 0.04 -0.04 -0.02 -0.04 7.03 6.98 1u4rA1 ASN 36 HD22 -0.21 0.05 -0.01 -0.04 7.74 7.54 1u4rA1 PRO 37 HA 0.05 0.17 0.63 -0.51 4.44 4.78 1u4rA1 PRO 37 HB2 0.04 -0.03 0.02 -0.04 2.28 2.28 1u4rA1 PRO 37 HB3 0.04 0.07 0.06 -0.04 2.02 2.15 1u4rA1 PRO 37 HG2 0.06 -0.06 0.13 -0.04 2.03 2.13 1u4rA1 PRO 37 HG3 0.03 0.03 0.07 -0.04 2.03 2.12 1u4rA1 PRO 37 HD2 0.08 0.04 0.25 -0.04 3.68 4.01 1u4rA1 PRO 37 HD3 0.04 0.24 0.11 -0.04 3.65 4.00 1u4rA1 ALA 38 H 0.06 0.29 0.25 -0.55 8.40 8.45 1u4rA1 ALA 38 HA -0.04 0.09 0.57 -0.75 4.34 4.20 1u4rA1 ALA 38 HB3 0.08 0.03 -0.08 -0.04 1.41 1.40 1u4rA1 VAL 39 H -0.26 0.52 0.30 -0.55 8.24 8.25 1u4rA1 VAL 39 HA -0.58 0.24 0.96 -0.75 4.13 4.00 1u4rA1 VAL 39 HB -0.59 -0.05 -0.04 -0.04 2.12 1.40 1u4rA1 VAL 39 HG13 -0.92 -0.00 -0.24 -0.04 0.97 -0.23 1u4rA1 VAL 39 HG23 -0.88 -0.00 -0.15 -0.04 0.95 -0.13 1u4rA1 VAL 40 H -0.75 0.81 0.30 -0.55 8.24 8.04 1u4rA1 VAL 40 HA -0.33 0.30 1.02 -0.75 4.13 4.37 1u4rA1 VAL 40 HB -2.02 0.02 0.05 -0.04 2.12 0.12 1u4rA1 VAL 40 HG13 -0.22 -0.01 -0.40 -0.04 0.97 0.30 1u4rA1 VAL 40 HG23 -0.23 -0.02 -0.29 -0.04 0.95 0.37 1u4rA1 PHE 41 H -0.05 0.55 0.23 -0.55 8.34 8.52 1u4rA1 PHE 41 HA 0.03 0.12 0.83 -0.75 4.62 4.85 1u4rA1 PHE 41 HB2 0.09 -0.02 0.14 -0.04 3.15 3.32 1u4rA1 PHE 41 HB3 0.12 0.05 0.01 -0.04 3.06 3.20 1u4rA1 PHE 41 HD2 0.15 0.09 -0.04 -0.04 7.28 7.43 1u4rA1 PHE 41 HE2 -0.19 -0.03 -0.13 -0.04 7.38 6.99 1u4rA1 PHE 41 HZ -0.16 0.09 0.02 -0.04 7.32 7.23 1u4rA1 VAL 42 H 0.25 0.80 0.43 -0.55 8.24 9.16 1u4rA1 VAL 42 HA 0.14 0.37 1.13 -0.75 4.13 5.01 1u4rA1 VAL 42 HB 0.16 -0.11 -0.07 -0.04 2.12 2.06 1u4rA1 VAL 42 HG13 0.12 -0.00 -0.26 -0.04 0.97 0.79 1u4rA1 VAL 42 HG23 0.22 0.02 -0.28 -0.04 0.95 0.87 1u4rA1 THR 43 H 0.10 0.30 0.30 -0.55 8.28 8.44 1u4rA1 THR 43 HA 0.11 0.26 0.49 -0.75 4.39 4.49 1u4rA1 THR 43 HB 0.12 0.20 0.02 -0.04 4.32 4.62 1u4rA1 THR 43 HG23 0.11 0.08 -0.12 -0.04 1.22 1.25 1u4rA1 ASN 46 HA 0.05 0.01 0.24 -0.75 4.76 4.31 1u4rA1 ALA 47 H 0.08 0.07 0.15 -0.55 8.40 8.15 1u4rA1 ALA 47 HA 0.06 0.27 1.22 -0.75 4.34 5.14 1u4rA1 ALA 47 HB3 0.06 -0.00 0.05 -0.04 1.41 1.48 1u4rA1 GLN 48 H 0.07 0.16 0.10 -0.55 8.47 8.25 1u4rA1 GLN 48 HA 0.09 0.38 1.02 -0.75 4.36 5.09 1u4rA1 GLN 48 HB2 0.09 -0.05 0.12 -0.04 2.15 2.27 1u4rA1 GLN 48 HB3 0.10 0.01 -0.11 -0.04 2.02 1.97 1u4rA1 GLN 48 HG2 0.15 0.04 -0.32 -0.04 2.40 2.23 1u4rA1 GLN 48 HG3 0.10 0.03 -0.09 -0.04 2.39 2.39 1u4rA1 GLN 48 HE21 0.15 -0.01 -0.08 -0.04 6.97 6.99 1u4rA1 GLN 48 HE22 0.21 0.02 -0.14 -0.04 7.69 7.74 1u4rA1 VAL 49 H 0.09 0.74 0.23 -0.55 8.24 8.75 1u4rA1 VAL 49 HA 0.07 0.12 0.96 -0.75 4.13 4.53 1u4rA1 VAL 49 HB 0.19 -0.02 0.11 -0.04 2.12 2.36 1u4rA1 VAL 49 HG13 0.13 0.02 -0.07 -0.04 0.97 1.01 1u4rA1 VAL 49 HG23 0.08 0.01 -0.16 -0.04 0.95 0.84 1u4rA1 CYS 50 H 0.05 0.13 0.21 -0.55 8.50 8.34 1u4rA1 CYS 50 HA -0.03 0.17 0.66 -0.75 4.58 4.62 1u4rA1 CYS 50 HB2 0.04 -0.05 0.21 -0.04 2.97 3.13 1u4rA1 CYS 50 HB3 0.05 0.12 0.16 -0.04 2.97 3.26 1u4rA1 ALA 51 H -0.01 0.52 0.45 -0.55 8.40 8.81 1u4rA1 ALA 51 HA 0.16 0.00 0.83 -0.75 4.34 4.59 1u4rA1 ALA 51 HB3 -0.01 0.02 -0.05 -0.04 1.41 1.33 1u4rA1 ASN 52 H -0.26 0.17 0.15 -0.55 8.53 8.03 1u4rA1 ASN 52 HA -1.18 0.27 0.66 -0.75 4.76 3.75 1u4rA1 ASN 52 HB2 -0.66 0.08 0.12 -0.04 2.88 2.38 1u4rA1 ASN 52 HB3 -0.39 -0.10 0.19 -0.04 2.79 2.45 1u4rA1 ASN 52 HD21 -0.16 0.05 -0.00 -0.04 7.03 6.89 1u4rA1 ASN 52 HD22 -0.18 0.03 0.01 -0.04 7.74 7.56 1u4rA1 PRO 53 HA -0.28 0.07 0.31 -0.51 4.44 4.02 1u4rA1 PRO 53 HB2 -0.06 0.05 -0.08 -0.04 2.28 2.14 1u4rA1 PRO 53 HB3 0.06 0.05 -0.00 -0.04 2.02 2.09 1u4rA1 PRO 53 HG2 -0.03 0.06 -0.31 -0.04 2.03 1.71 1u4rA1 PRO 53 HG3 -0.17 -0.07 -0.12 -0.04 2.03 1.62 1u4rA1 PRO 53 HD2 -0.31 0.13 0.15 -0.04 3.68 3.60 1u4rA1 PRO 53 HD3 -0.41 0.30 0.43 -0.04 3.65 3.93 1u4rA1 GLU 54 H -0.28 -0.02 -0.55 -0.55 8.60 7.21 1u4rA1 GLU 54 HA -0.12 0.22 0.66 -0.75 4.29 4.29 1u4rA1 GLU 54 HB2 -0.15 -0.04 -0.01 -0.04 2.09 1.85 1u4rA1 GLU 54 HB3 -0.09 0.01 0.03 -0.04 1.99 1.90 1u4rA1 GLU 54 HG2 -0.13 -0.05 -0.07 -0.04 2.34 2.05 1u4rA1 GLU 54 HG3 -0.08 0.03 -0.02 -0.04 2.34 2.23 1u4rA1 LYS 55 H -0.34 0.23 -0.11 -0.55 8.42 7.65 1u4rA1 LYS 55 HA -0.16 0.10 0.43 -0.75 4.32 3.95 1u4rA1 LYS 55 HB2 -0.83 0.03 0.08 -0.04 1.87 1.11 1u4rA1 LYS 55 HB3 -0.39 -0.12 0.08 -0.04 1.79 1.32 1u4rA1 LYS 55 HG2 -0.23 -0.04 0.08 -0.04 1.46 1.23 1u4rA1 LYS 55 HG3 -0.03 0.06 0.04 -0.04 1.46 1.49 1u4rA1 LYS 55 HD2 0.04 -0.02 0.05 -0.04 1.69 1.73 1u4rA1 LYS 55 HD3 -0.07 0.01 -0.04 -0.04 1.68 1.54 1u4rA1 LYS 55 HE2 -0.03 -0.02 -0.01 -0.04 2.99 2.89 1u4rA1 LYS 55 HE3 0.07 0.07 0.01 -0.04 2.99 3.10 1u4rA1 LYS 56 H -0.07 0.16 0.20 -0.55 8.42 8.15 1u4rA1 LYS 56 HA -0.07 0.18 0.47 -0.75 4.32 4.14 1u4rA1 LYS 56 HB2 0.06 -0.05 0.17 -0.04 1.87 2.00 1u4rA1 LYS 56 HB3 0.03 0.04 0.03 -0.04 1.79 1.85 1u4rA1 LYS 56 HG2 -0.01 0.06 0.06 -0.04 1.46 1.53 1u4rA1 LYS 56 HG3 -0.02 0.00 0.12 -0.04 1.46 1.53 1u4rA1 LYS 56 HD2 0.04 -0.02 0.06 -0.04 1.69 1.72 1u4rA1 LYS 56 HD3 0.02 0.02 0.03 -0.04 1.68 1.71 1u4rA1 LYS 56 HE2 0.00 0.01 0.04 -0.04 2.99 3.00 1u4rA1 LYS 56 HE3 0.01 0.01 0.03 -0.04 2.99 3.00 1u4rA1 TRP 57 H 0.10 0.12 -0.00 -0.55 7.97 7.64 1u4rA1 TRP 57 HA -0.07 0.11 0.37 -0.75 4.62 4.27 1u4rA1 TRP 57 HB2 -0.43 0.06 0.06 -0.04 3.23 2.88 1u4rA1 TRP 57 HB3 -0.13 0.03 0.10 -0.04 3.23 3.18 1u4rA1 TRP 57 HD1 -0.10 -0.01 0.04 -0.04 7.22 7.10 1u4rA1 TRP 57 HE1 -0.09 0.09 -0.12 -0.04 10.20 10.04 1u4rA1 TRP 57 HE3 -1.63 0.02 -0.29 -0.04 7.59 5.65 1u4rA1 TRP 57 HZ2 -0.05 0.10 -0.22 -0.04 7.44 7.22 1u4rA1 TRP 57 HZ3 -0.66 0.06 -0.06 -0.04 7.13 6.42 1u4rA1 TRP 57 HH2 0.02 0.07 -0.08 -0.04 7.19 7.16 1u4rA1 VAL 58 H -1.02 0.05 -0.61 -0.55 8.24 6.11 1u4rA1 VAL 58 HA -0.56 0.07 0.40 -0.75 4.13 3.28 1u4rA1 VAL 58 HB -0.64 0.20 -0.01 -0.04 2.12 1.63 1u4rA1 VAL 58 HG13 -0.42 0.00 -0.29 -0.04 0.97 0.22 1u4rA1 VAL 58 HG23 -1.71 0.01 -0.05 -0.04 0.95 -0.85 1u4rA1 ARG 59 H -0.25 0.49 -0.10 -0.55 8.46 8.04 1u4rA1 ARG 59 HA -0.10 0.05 0.38 -0.75 4.34 3.91 1u4rA1 ARG 59 HB2 -0.07 0.02 0.15 -0.04 1.90 1.95 1u4rA1 ARG 59 HB3 -0.04 -0.04 0.01 -0.04 1.80 1.69 1u4rA1 ARG 59 HG2 -0.06 -0.04 0.02 -0.04 1.67 1.55 1u4rA1 ARG 59 HG3 -0.15 -0.01 -0.01 -0.04 1.67 1.47 1u4rA1 ARG 59 HD2 -0.11 0.07 -0.13 -0.04 3.22 3.00 1u4rA1 ARG 59 HD3 -0.13 0.14 -0.32 -0.04 3.22 2.87 1u4rA1 GLU 60 H -0.00 0.73 -0.10 -0.55 8.60 8.68 1u4rA1 GLU 60 HA 0.05 0.03 0.41 -0.75 4.29 4.02 1u4rA1 TYR 61 H 0.27 0.49 -0.30 -0.55 8.29 8.20 1u4rA1 TYR 61 HA 0.03 0.01 0.44 -0.75 4.56 4.28 1u4rA1 TYR 61 HB2 0.13 0.14 0.22 -0.04 3.06 3.50 1u4rA1 TYR 61 HB3 -0.03 -0.02 -0.08 -0.04 2.98 2.81 1u4rA1 TYR 61 HD2 -0.27 -0.05 -0.02 -0.04 7.15 6.77 1u4rA1 TYR 61 HE2 -0.09 -0.01 -0.03 -0.04 6.85 6.69 1u4rA1 ILE 62 H 0.09 0.51 -0.20 -0.55 8.25 8.11 1u4rA1 ILE 62 HA -0.22 0.02 0.35 -0.75 4.18 3.57 1u4rA1 ILE 62 HB -0.17 0.17 0.14 -0.04 1.89 1.99 1u4rA1 ILE 62 HG12 -1.23 -0.06 -0.05 -0.04 1.49 0.10 1u4rA1 ILE 62 HG13 -0.16 0.12 0.03 -0.04 1.21 1.15 1u4rA1 ILE 62 HG23 -0.43 -0.02 -0.17 -0.04 0.93 0.28 1u4rA1 ILE 62 HD13 -0.44 -0.03 -0.12 -0.04 0.88 0.24 1u4rA1 ASN 63 H 0.01 0.43 -0.23 -0.55 8.53 8.18 1u4rA1 ASN 63 HA 0.02 0.01 0.39 -0.75 4.76 4.43 1u4rA1 ASN 63 HB2 0.03 0.08 0.16 -0.04 2.88 3.11 1u4rA1 ASN 63 HB3 0.02 -0.04 -0.03 -0.04 2.79 2.70 1u4rA1 ASN 63 HD21 0.00 -0.04 -0.06 -0.04 7.03 6.89 1u4rA1 ASN 63 HD22 0.02 -0.05 -0.05 -0.04 7.74 7.61 1u4rA1 SER 64 H 0.04 0.56 -0.11 -0.55 8.46 8.40 1u4rA1 SER 64 HA 0.02 -0.04 0.37 -0.75 4.49 4.08 1u4rA1 SER 64 HB2 0.01 -0.03 0.13 -0.04 3.95 4.02 1u4rA1 SER 64 HB3 -0.02 0.13 0.16 -0.04 3.93 4.16 1u4rA1 LEU 65 H 0.04 0.58 -0.24 -0.55 8.37 8.21 1u4rA1 LEU 65 HA 0.06 0.03 0.32 -0.75 4.35 4.01 1u4rA1 LEU 65 HB2 0.12 0.06 0.11 -0.04 1.64 1.89 1u4rA1 LEU 65 HB3 0.20 -0.03 -0.07 -0.04 1.64 1.71 1u4rA1 LEU 65 HG 0.07 0.14 -0.05 -0.04 1.64 1.76 1u4rA1 LEU 65 HD13 0.31 -0.07 -0.26 -0.04 0.93 0.87 1u4rA1 LEU 65 HD23 0.08 0.02 -0.18 -0.04 0.89 0.78 1u4rA1 GLU 66 H 0.08 0.50 -0.11 -0.55 8.60 8.52 1u4rA1 GLU 66 HA 0.12 -0.01 0.40 -0.75 4.29 4.04 1u4rA1 GLU 66 HB2 0.07 0.09 0.15 -0.04 2.09 2.35 1u4rA1 GLU 66 HB3 0.08 -0.08 0.00 -0.04 1.99 1.95 1u4rA1 GLU 66 HG2 0.17 0.17 0.07 -0.04 2.34 2.71 1u4rA1 GLU 66 HG3 0.13 -0.09 0.00 -0.04 2.34 2.34 1u4rA1 MET 67 H 0.04 0.47 -0.29 -0.55 8.47 8.14 1u4rA1 MET 67 HA 0.03 0.05 0.37 -0.75 4.52 4.21 1u4rA1 MET 67 HB2 0.02 0.09 0.09 -0.04 2.15 2.31 1u4rA1 MET 67 HB3 0.02 -0.09 0.05 -0.04 2.03 1.97 1u4rA1 MET 67 HG2 0.03 -0.06 -0.05 -0.04 2.63 2.50 1u4rA1 MET 67 HG3 0.03 0.16 0.01 -0.04 2.56 2.72 1u4rA1 MET 67 HE3 0.02 -0.02 -0.20 -0.04 2.10 1.87