============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. TYR 4 0.840 -6.702 19.712 11.255 -99.200 -91.000 HIS 5 0.900 1.359 22.736 10.663 -99.200 -91.000 TYR 6 0.840 1.195 12.304 8.362 -99.200 -91.000 TYR 26 0.840 3.859 21.460 23.134 -99.200 -91.000 PHE 32 1.000 7.555 24.419 22.997 -99.200 -91.000 HIS 33 0.900 12.525 18.883 25.543 -99.200 -91.000 PHE 40 1.000 8.092 22.803 17.927 -99.200 -91.000 HIS 48 0.900 -2.426 13.636 16.112 -99.200 -91.000 PHE 49 1.000 3.906 18.771 17.884 -99.200 -91.000 PHE 51 1.000 3.517 24.937 18.817 -99.200 -91.000 HIS 59 0.900 -0.585 26.936 12.992 -99.200 -91.000 TYR 61 0.840 2.890 21.601 14.098 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xakA1 CYS -1 HA -0.04 -0.06 0.12 -0.75 4.58 3.85 1xakA1 CYS -1 HB2 -0.02 0.24 0.15 -0.04 2.97 3.29 1xakA1 CYS -1 HB3 -0.02 -0.03 0.05 -0.04 2.97 2.94 1xakA1 GLU 1 H -0.07 0.28 0.12 -0.55 8.60 8.39 1xakA1 GLU 1 HA -0.20 0.26 1.12 -0.75 4.29 4.71 1xakA1 GLU 1 HB2 -0.03 -0.03 0.17 -0.04 2.09 2.15 1xakA1 GLU 1 HB3 -0.25 -0.02 0.01 -0.04 1.99 1.69 1xakA1 GLU 1 HG2 -0.05 -0.00 -0.30 -0.04 2.34 1.95 1xakA1 GLU 1 HG3 -0.00 -0.04 -0.02 -0.04 2.34 2.23 1xakA1 LEU 2 H -0.36 0.74 0.40 -0.55 8.37 8.60 1xakA1 LEU 2 HA -0.18 0.14 0.99 -0.75 4.35 4.55 1xakA1 LEU 2 HB2 -0.49 -0.01 0.05 -0.04 1.64 1.15 1xakA1 LEU 2 HB3 -0.23 0.02 -0.00 -0.04 1.64 1.39 1xakA1 LEU 2 HG -0.23 -0.03 -0.36 -0.04 1.64 0.98 1xakA1 LEU 2 HD13 -0.15 -0.01 -0.09 -0.04 0.93 0.64 1xakA1 LEU 2 HD23 -0.09 0.04 0.03 -0.04 0.89 0.83 1xakA1 TYR 3 H 0.00 0.19 0.21 -0.55 8.29 8.15 1xakA1 TYR 3 HA 0.03 0.26 1.12 -0.75 4.56 5.21 1xakA1 TYR 3 HB2 -0.05 -0.03 0.11 -0.04 3.06 3.04 1xakA1 TYR 3 HB3 0.00 0.05 -0.00 -0.04 2.98 2.98 1xakA1 TYR 3 HD2 0.01 0.03 -0.02 -0.04 7.15 7.13 1xakA1 TYR 3 HE2 0.01 0.01 -0.07 -0.04 6.85 6.77 1xakA1 HIS 4 H 0.10 0.78 0.48 -0.55 8.41 9.22 1xakA1 HIS 4 HA -0.05 0.16 0.96 -0.75 4.63 4.94 1xakA1 HIS 4 HB2 -0.82 -0.05 0.08 -0.04 3.26 2.44 1xakA1 HIS 4 HB3 -0.26 -0.00 0.02 -0.04 3.20 2.91 1xakA1 HIS 4 HD2 -0.36 0.08 -0.31 -0.04 6.97 6.34 1xakA1 HIS 4 HE1 0.10 0.02 -0.08 -0.04 7.75 7.74 1xakA1 TYR 5 H 0.15 0.28 0.21 -0.55 8.29 8.38 1xakA1 TYR 5 HA 0.01 0.29 0.86 -0.75 4.56 4.96 1xakA1 TYR 5 HB2 0.00 0.04 -0.10 -0.04 3.06 2.97 1xakA1 TYR 5 HB3 0.00 -0.03 0.06 -0.04 2.98 2.97 1xakA1 TYR 5 HD2 0.00 -0.01 -0.19 -0.04 7.15 6.92 1xakA1 TYR 5 HE2 0.02 -0.03 -0.11 -0.04 6.85 6.69 1xakA1 GLN 6 H -0.42 0.60 0.36 -0.55 8.47 8.46 1xakA1 GLN 6 HA 0.02 0.07 0.59 -0.75 4.36 4.29 1xakA1 GLN 6 HB2 0.04 0.03 0.16 -0.04 2.15 2.33 1xakA1 GLN 6 HB3 0.07 0.05 -0.20 -0.04 2.02 1.91 1xakA1 GLN 6 HG2 0.07 -0.04 -0.13 -0.04 2.40 2.27 1xakA1 GLN 6 HG3 0.00 -0.01 -0.33 -0.04 2.39 2.01 1xakA1 GLN 6 HE21 0.03 0.00 -0.08 -0.04 6.97 6.88 1xakA1 GLN 6 HE22 0.02 0.02 -0.18 -0.04 7.69 7.51 1xakA1 GLU 7 H -0.01 0.16 0.20 -0.55 8.60 8.41 1xakA1 GLU 7 HA -0.10 0.18 0.99 -0.75 4.29 4.61 1xakA1 GLU 7 HB2 0.03 -0.03 0.08 -0.04 2.09 2.13 1xakA1 GLU 7 HB3 0.01 0.07 0.09 -0.04 1.99 2.11 1xakA1 GLU 7 HG2 0.02 0.03 -0.02 -0.04 2.34 2.33 1xakA1 GLU 7 HG3 0.08 -0.09 -0.11 -0.04 2.34 2.17 1xakA1 CYS 8 H -0.01 0.59 0.32 -0.55 8.50 8.85 1xakA1 CYS 8 HA 0.00 0.13 0.60 -0.75 4.58 4.56 1xakA1 CYS 8 HB2 0.00 0.02 -0.04 -0.04 2.97 2.91 1xakA1 CYS 8 HB3 0.00 0.09 -0.20 -0.04 2.97 2.82 1xakA1 VAL 9 H 0.00 0.16 0.09 -0.55 8.24 7.94 1xakA1 VAL 9 HA 0.01 0.23 0.71 -0.75 4.13 4.32 1xakA1 VAL 9 HB -0.00 -0.05 0.13 -0.04 2.12 2.16 1xakA1 VAL 9 HG13 0.00 0.06 -0.11 -0.04 0.97 0.89 1xakA1 VAL 9 HG23 0.00 0.01 -0.02 -0.04 0.95 0.90 1xakA1 ARG 10 H 0.01 0.60 0.29 -0.55 8.46 8.80 1xakA1 ARG 10 HA 0.01 0.09 0.25 -0.75 4.34 3.94 1xakA1 ARG 10 HB2 0.01 -0.07 -0.04 -0.04 1.90 1.76 1xakA1 ARG 10 HB3 0.01 -0.04 0.00 -0.04 1.80 1.74 1xakA1 ARG 10 HG2 0.01 0.05 -0.10 -0.04 1.67 1.59 1xakA1 ARG 10 HG3 0.02 0.04 0.08 -0.04 1.67 1.77 1xakA1 ARG 10 HD2 0.01 -0.02 -0.07 -0.04 3.22 3.10 1xakA1 ARG 10 HD3 0.02 0.02 -0.02 -0.04 3.22 3.20 1xakA1 GLY 11 H 0.01 0.52 0.24 -0.55 8.43 8.66 1xakA1 GLY 11 HA2 0.00 -0.01 0.40 -0.51 4.01 3.89 1xakA1 GLY 11 HA3 0.00 0.07 0.52 -0.51 4.01 4.10 1xakA1 THR 12 H -0.00 0.45 -0.49 -0.55 8.28 7.69 1xakA1 THR 12 HA -0.01 0.09 0.53 -0.75 4.39 4.24 1xakA1 THR 12 HB -0.02 -0.04 0.13 -0.04 4.32 4.36 1xakA1 THR 12 HG23 -0.01 0.03 -0.02 -0.04 1.22 1.18 1xakA1 THR 13 H -0.03 0.13 0.17 -0.55 8.28 8.00 1xakA1 THR 13 HA -0.04 0.19 0.84 -0.75 4.39 4.63 1xakA1 THR 13 HB -0.05 -0.03 0.10 -0.04 4.32 4.29 1xakA1 THR 13 HG23 -0.08 0.00 -0.20 -0.04 1.22 0.90 1xakA1 VAL 14 H -0.05 0.75 0.32 -0.55 8.24 8.71 1xakA1 VAL 14 HA -0.06 0.14 0.88 -0.75 4.13 4.34 1xakA1 VAL 14 HB -0.05 0.01 -0.02 -0.04 2.12 2.03 1xakA1 VAL 14 HG13 -0.05 0.00 -0.23 -0.04 0.97 0.65 1xakA1 VAL 14 HG23 -0.01 0.00 -0.20 -0.04 0.95 0.70 1xakA1 ILE 15 H -0.09 0.20 0.14 -0.55 8.25 7.95 1xakA1 ILE 15 HA -0.23 0.29 1.03 -0.75 4.18 4.52 1xakA1 ILE 15 HB -0.09 -0.03 0.10 -0.04 1.89 1.84 1xakA1 ILE 15 HG12 -0.08 -0.01 -0.17 -0.04 1.49 1.18 1xakA1 ILE 15 HG13 -0.07 -0.00 -0.08 -0.04 1.21 1.01 1xakA1 ILE 15 HG23 -0.11 0.01 -0.14 -0.04 0.93 0.64 1xakA1 ILE 15 HD13 -0.11 0.04 -0.28 -0.04 0.88 0.50 1xakA1 LEU 16 H -0.59 0.69 0.29 -0.55 8.37 8.22 1xakA1 LEU 16 HA -0.16 0.17 0.92 -0.75 4.35 4.53 1xakA1 LEU 16 HB2 -1.46 -0.00 -0.12 -0.04 1.64 0.01 1xakA1 LEU 16 HB3 -0.16 0.07 -0.04 -0.04 1.64 1.47 1xakA1 LEU 16 HG -0.27 -0.08 -0.51 -0.04 1.64 0.74 1xakA1 LEU 16 HD13 0.12 -0.00 -0.21 -0.04 0.93 0.79 1xakA1 LEU 16 HD23 0.03 0.05 -0.10 -0.04 0.89 0.82 1xakA1 LYS 17 H 0.00 0.14 0.11 -0.55 8.42 8.12 1xakA1 LYS 17 HA 0.04 0.16 0.77 -0.75 4.32 4.53 1xakA1 LYS 17 HB2 0.01 -0.05 0.03 -0.04 1.87 1.83 1xakA1 LYS 17 HB3 0.05 -0.05 0.06 -0.04 1.79 1.81 1xakA1 LYS 17 HG2 0.03 -0.08 -0.04 -0.04 1.46 1.32 1xakA1 LYS 17 HG3 0.02 0.30 -0.10 -0.04 1.46 1.64 1xakA1 LYS 17 HD2 0.03 0.17 -0.00 -0.04 1.69 1.85 1xakA1 LYS 17 HD3 0.01 -0.09 -0.02 -0.04 1.68 1.54 1xakA1 LYS 17 HE2 0.01 -0.08 -0.02 -0.04 2.99 2.86 1xakA1 LYS 17 HE3 0.01 -0.00 0.02 -0.04 2.99 2.98 1xakA1 GLU 18 H 0.11 0.83 0.35 -0.55 8.60 9.35 1xakA1 GLU 18 HA -0.23 0.03 0.37 -0.75 4.29 3.71 1xakA1 GLU 18 HB2 -0.04 -0.00 0.06 -0.04 2.09 2.07 1xakA1 GLU 18 HB3 -0.24 -0.00 0.03 -0.04 1.99 1.73 1xakA1 GLU 18 HG2 0.06 -0.03 -0.16 -0.04 2.34 2.18 1xakA1 GLU 18 HG3 0.19 0.12 -0.35 -0.04 2.34 2.26 1xakA1 PRO 19 HA -0.13 0.12 0.43 -0.51 4.44 4.36 1xakA1 PRO 19 HB2 -1.21 0.00 -0.04 -0.04 2.28 0.99 1xakA1 PRO 19 HB3 -0.33 0.03 0.03 -0.04 2.02 1.70 1xakA1 PRO 19 HG2 -0.58 0.01 -0.07 -0.04 2.03 1.34 1xakA1 PRO 19 HG3 -0.45 0.02 -0.02 -0.04 2.03 1.54 1xakA1 PRO 19 HD2 -1.55 0.05 0.14 -0.04 3.68 2.28 1xakA1 PRO 19 HD3 -0.65 0.17 0.11 -0.04 3.65 3.24 1xakA1 CYS 20 H -0.25 0.18 -0.33 -0.55 8.50 7.54 1xakA1 CYS 20 HA -0.05 0.15 0.46 -0.75 4.58 4.39 1xakA1 CYS 20 HB2 -0.00 0.01 0.03 -0.04 2.97 2.97 1xakA1 CYS 20 HB3 -0.03 0.12 -0.20 -0.04 2.97 2.82 1xakA1 PRO 21 HA -0.00 0.01 0.51 -0.51 4.44 4.45 1xakA1 PRO 21 HB2 0.01 0.04 0.00 -0.04 2.28 2.29 1xakA1 PRO 21 HB3 0.00 0.03 0.09 -0.04 2.02 2.11 1xakA1 PRO 21 HG2 0.01 0.01 0.08 -0.04 2.03 2.09 1xakA1 PRO 21 HG3 0.01 0.05 0.06 -0.04 2.03 2.11 1xakA1 PRO 21 HD2 -0.00 0.08 0.20 -0.04 3.68 3.92 1xakA1 PRO 21 HD3 -0.01 0.17 0.11 -0.04 3.65 3.88 1xakA1 SER 22 H 0.01 0.09 0.18 -0.55 8.46 8.20 1xakA1 SER 22 HA 0.02 0.03 0.38 -0.75 4.49 4.17 1xakA1 SER 22 HB2 0.01 0.02 0.16 -0.04 3.95 4.10 1xakA1 SER 22 HB3 0.01 -0.05 0.06 -0.04 3.93 3.91 1xakA1 GLY 23 H 0.02 0.08 -0.19 -0.55 8.43 7.79 1xakA1 GLY 23 HA2 0.04 0.14 0.76 -0.51 4.01 4.45 1xakA1 GLY 23 HA3 0.09 -0.03 0.20 -0.51 4.01 3.76 1xakA1 THR 24 H 0.05 0.56 0.35 -0.55 8.28 8.69 1xakA1 THR 24 HA -0.07 0.13 0.83 -0.75 4.39 4.53 1xakA1 THR 24 HB -0.06 0.04 0.06 -0.04 4.32 4.32 1xakA1 THR 24 HG23 -0.01 0.02 0.00 -0.04 1.22 1.19 1xakA1 TYR 25 H -0.19 0.16 0.22 -0.55 8.29 7.92 1xakA1 TYR 25 HA -0.60 0.39 1.16 -0.75 4.56 4.76 1xakA1 TYR 25 HB2 -1.43 0.00 -0.05 -0.04 3.06 1.54 1xakA1 TYR 25 HB3 -1.00 -0.04 0.10 -0.04 2.98 2.00 1xakA1 TYR 25 HD2 -0.89 -0.01 -0.18 -0.04 7.15 6.04 1xakA1 TYR 25 HE2 -0.39 0.01 -0.14 -0.04 6.85 6.29 1xakA1 GLU 26 H -0.89 0.64 0.37 -0.55 8.60 8.18 1xakA1 GLU 26 HA -0.45 0.13 0.73 -0.75 4.29 3.94 1xakA1 GLU 26 HB2 -0.22 0.02 -0.15 -0.04 2.09 1.71 1xakA1 GLU 26 HB3 -0.24 -0.04 0.06 -0.04 1.99 1.73 1xakA1 GLU 26 HG2 -0.17 0.02 -0.03 -0.04 2.34 2.12 1xakA1 GLU 26 HG3 -0.14 0.03 0.10 -0.04 2.34 2.28 1xakA1 GLY 27 H -0.33 0.34 0.20 -0.55 8.43 8.09 1xakA1 GLY 27 HA2 -0.10 0.15 0.61 -0.51 4.01 4.17 1xakA1 GLY 27 HA3 -0.20 0.03 0.46 -0.51 4.01 3.79 1xakA1 ASN 28 H 0.10 0.26 0.23 -0.55 8.53 8.57 1xakA1 ASN 28 HA 0.03 0.13 0.60 -0.75 4.76 4.76 1xakA1 ASN 28 HB2 0.09 -0.01 0.10 -0.04 2.88 3.02 1xakA1 ASN 28 HB3 0.06 0.01 0.16 -0.04 2.79 2.97 1xakA1 ASN 28 HD21 0.10 -0.00 0.14 -0.04 7.03 7.22 1xakA1 ASN 28 HD22 0.14 -0.09 0.20 -0.04 7.74 7.94 1xakA1 SER 29 H 0.11 0.10 -0.23 -0.55 8.46 7.89 1xakA1 SER 29 HA 0.03 0.22 0.89 -0.75 4.49 4.88 1xakA1 SER 29 HB2 0.02 0.07 0.03 -0.04 3.95 4.03 1xakA1 SER 29 HB3 0.05 -0.01 -0.10 -0.04 3.93 3.83 1xakA1 PRO 30 HA -0.02 0.00 0.41 -0.51 4.44 4.33 1xakA1 PRO 30 HB2 -0.19 0.12 -0.01 -0.04 2.28 2.15 1xakA1 PRO 30 HB3 -0.05 0.00 0.11 -0.04 2.02 2.04 1xakA1 PRO 30 HG2 -0.22 0.03 0.01 -0.04 2.03 1.81 1xakA1 PRO 30 HG3 -0.01 0.03 0.05 -0.04 2.03 2.06 1xakA1 PRO 30 HD2 0.00 0.06 0.21 -0.04 3.68 3.91 1xakA1 PRO 30 HD3 0.00 0.14 0.16 -0.04 3.65 3.91 1xakA1 PHE 31 H -0.04 0.07 0.17 -0.55 8.34 7.97 1xakA1 PHE 31 HA -0.62 0.09 0.51 -0.75 4.62 3.84 1xakA1 PHE 31 HB2 -0.56 -0.00 0.10 -0.04 3.15 2.65 1xakA1 PHE 31 HB3 -0.29 -0.01 0.09 -0.04 3.06 2.82 1xakA1 PHE 31 HD2 -0.96 0.02 -0.07 -0.04 7.28 6.22 1xakA1 PHE 31 HE2 -0.60 -0.00 -0.09 -0.04 7.38 6.64 1xakA1 PHE 31 HZ -0.21 -0.00 -0.14 -0.04 7.32 6.94 1xakA1 HIS 32 H -0.69 0.18 0.09 -0.55 8.41 7.44 1xakA1 HIS 32 HA -0.19 0.20 0.87 -0.75 4.63 4.76 1xakA1 HIS 32 HB2 -0.22 0.29 0.31 -0.04 3.26 3.60 1xakA1 HIS 32 HB3 -0.16 -0.05 0.08 -0.04 3.20 3.04 1xakA1 HIS 32 HD2 -0.10 0.01 -0.03 -0.04 6.97 6.81 1xakA1 HIS 32 HE1 -0.04 -0.05 -0.08 -0.04 7.75 7.55 1xakA1 PRO 33 HA -0.27 0.12 0.64 -0.51 4.44 4.42 1xakA1 PRO 33 HB2 0.03 0.04 0.02 -0.04 2.28 2.33 1xakA1 PRO 33 HB3 0.12 -0.01 0.09 -0.04 2.02 2.18 1xakA1 PRO 33 HG2 -0.00 0.01 0.07 -0.04 2.03 2.07 1xakA1 PRO 33 HG3 0.07 0.02 0.04 -0.04 2.03 2.12 1xakA1 PRO 33 HD2 -0.04 0.16 0.13 -0.04 3.68 3.89 1xakA1 PRO 33 HD3 -0.06 0.08 -0.20 -0.04 3.65 3.43 1xakA1 LEU 34 H -0.03 0.67 0.34 -0.55 8.37 8.80 1xakA1 LEU 34 HA -0.03 0.14 0.77 -0.75 4.35 4.47 1xakA1 LEU 34 HB2 -0.04 -0.00 -0.27 -0.04 1.64 1.29 1xakA1 LEU 34 HB3 -0.04 -0.08 0.06 -0.04 1.64 1.54 1xakA1 LEU 34 HG -0.09 0.08 -0.35 -0.04 1.64 1.24 1xakA1 LEU 34 HD13 -0.09 -0.01 -0.19 -0.04 0.93 0.59 1xakA1 LEU 34 HD23 -0.06 0.04 -0.06 -0.04 0.89 0.77 1xakA1 ALA 35 H -0.02 0.12 0.11 -0.55 8.40 8.07 1xakA1 ALA 35 HA 0.00 0.07 0.58 -0.75 4.34 4.24 1xakA1 ALA 35 HB3 -0.01 0.02 0.09 -0.04 1.41 1.47 1xakA1 ASP 36 H 0.01 0.11 0.19 -0.55 8.40 8.16 1xakA1 ASP 36 HA 0.01 0.02 0.33 -0.75 4.63 4.24 1xakA1 ASP 36 HB2 -0.00 0.27 0.18 -0.04 2.71 3.12 1xakA1 ASP 36 HB3 0.00 0.01 0.17 -0.04 2.70 2.85 1xakA1 ASN 37 H 0.02 0.06 0.02 -0.55 8.53 8.08 1xakA1 ASN 37 HA 0.04 0.01 0.32 -0.75 4.76 4.38 1xakA1 ASN 37 HB2 0.02 0.20 0.17 -0.04 2.88 3.23 1xakA1 ASN 37 HB3 0.02 -0.02 0.15 -0.04 2.79 2.89 1xakA1 ASN 37 HD21 0.01 0.01 -0.02 -0.04 7.03 6.99 1xakA1 ASN 37 HD22 0.02 0.01 0.05 -0.04 7.74 7.78 1xakA1 LYS 38 H 0.03 0.16 -0.44 -0.55 8.42 7.62 1xakA1 LYS 38 HA 0.11 0.17 1.10 -0.75 4.32 4.95 1xakA1 LYS 38 HB2 -0.02 -0.01 -0.15 -0.04 1.87 1.65 1xakA1 LYS 38 HB3 -0.07 0.04 0.03 -0.04 1.79 1.75 1xakA1 LYS 38 HG2 -0.01 -0.03 -0.22 -0.04 1.46 1.16 1xakA1 LYS 38 HG3 0.00 0.16 -0.41 -0.04 1.46 1.18 1xakA1 LYS 38 HD2 -0.03 0.05 -0.07 -0.04 1.69 1.60 1xakA1 LYS 38 HD3 -0.05 -0.05 -0.14 -0.04 1.68 1.40 1xakA1 LYS 38 HE2 -0.01 0.05 -0.03 -0.04 2.99 2.96 1xakA1 LYS 38 HE3 -0.02 -0.06 -0.06 -0.04 2.99 2.81 1xakA1 PHE 39 H -0.18 0.69 0.32 -0.55 8.34 8.62 1xakA1 PHE 39 HA -0.27 0.17 0.70 -0.75 4.62 4.47 1xakA1 PHE 39 HB2 -0.82 -0.01 -0.05 -0.04 3.15 2.23 1xakA1 PHE 39 HB3 -0.44 -0.00 -0.20 -0.04 3.06 2.38 1xakA1 PHE 39 HD2 -0.18 0.00 -0.34 -0.04 7.28 6.72 1xakA1 PHE 39 HE2 -0.26 0.08 -0.45 -0.04 7.38 6.72 1xakA1 PHE 39 HZ 0.07 0.00 -0.22 -0.04 7.32 7.12 1xakA1 ALA 40 H -0.12 0.60 0.29 -0.55 8.40 8.62 1xakA1 ALA 40 HA -0.23 0.38 1.16 -0.75 4.34 4.90 1xakA1 ALA 40 HB3 -0.11 -0.02 -0.02 -0.04 1.41 1.21 1xakA1 LEU 41 H -0.10 0.52 0.31 -0.55 8.37 8.55 1xakA1 LEU 41 HA 0.08 0.12 0.62 -0.75 4.35 4.42 1xakA1 LEU 41 HB2 -0.02 0.06 -0.06 -0.04 1.64 1.58 1xakA1 LEU 41 HB3 -0.07 0.09 -0.17 -0.04 1.64 1.46 1xakA1 LEU 41 HG -0.16 0.02 -0.21 -0.04 1.64 1.25 1xakA1 LEU 41 HD13 0.01 -0.02 -0.32 -0.04 0.93 0.56 1xakA1 LEU 41 HD23 -0.12 -0.00 -0.24 -0.04 0.89 0.49 1xakA1 THR 42 H 0.04 0.15 0.09 -0.55 8.28 8.01 1xakA1 THR 42 HA -0.01 0.17 0.61 -0.75 4.39 4.41 1xakA1 THR 42 HB 0.03 -0.04 0.04 -0.04 4.32 4.30 1xakA1 THR 42 HG23 0.01 0.05 -0.15 -0.04 1.22 1.09 1xakA1 CYS 43 H 0.00 0.80 0.18 -0.55 8.50 8.94 1xakA1 CYS 43 HA 0.03 0.05 0.41 -0.75 4.58 4.31 1xakA1 CYS 43 HB2 0.00 -0.00 -0.12 -0.04 2.97 2.81 1xakA1 CYS 43 HB3 0.01 0.06 0.05 -0.04 2.97 3.05 1xakA1 THR 44 H 0.05 0.40 0.18 -0.55 8.28 8.37 1xakA1 THR 44 HA 0.03 0.04 0.52 -0.75 4.39 4.23 1xakA1 THR 44 HB 0.05 -0.01 0.03 -0.04 4.32 4.35 1xakA1 THR 44 HG23 0.03 0.02 -0.35 -0.04 1.22 0.88 1xakA1 SER 45 H 0.05 0.14 0.13 -0.55 8.46 8.23 1xakA1 SER 45 HA 0.04 0.29 0.67 -0.75 4.49 4.74 1xakA1 SER 45 HB2 0.06 -0.01 0.27 -0.04 3.95 4.23 1xakA1 SER 45 HB3 0.07 0.08 0.15 -0.04 3.93 4.20 1xakA1 THR 46 H 0.08 0.38 0.45 -0.55 8.28 8.64 1xakA1 THR 46 HA 0.18 0.12 0.71 -0.75 4.39 4.65 1xakA1 THR 46 HB 0.12 0.05 -0.35 -0.04 4.32 4.10 1xakA1 THR 46 HG23 0.23 0.05 -0.18 -0.04 1.22 1.27 1xakA1 HIS 47 H 0.26 0.20 0.27 -0.55 8.41 8.59 1xakA1 HIS 47 HA 0.05 0.42 1.16 -0.75 4.63 5.50 1xakA1 HIS 47 HB2 0.06 -0.08 0.13 -0.04 3.26 3.33 1xakA1 HIS 47 HB3 0.05 0.04 0.04 -0.04 3.20 3.28 1xakA1 HIS 47 HD2 0.07 -0.10 -0.28 -0.04 6.97 6.61 1xakA1 HIS 47 HE1 0.09 -0.01 -0.05 -0.04 7.75 7.73 1xakA1 PHE 48 H -0.17 0.57 0.45 -0.55 8.34 8.64 1xakA1 PHE 48 HA -0.09 0.15 0.81 -0.75 4.62 4.73 1xakA1 PHE 48 HB2 -0.32 0.07 0.14 -0.04 3.15 3.01 1xakA1 PHE 48 HB3 0.01 -0.09 0.08 -0.04 3.06 3.03 1xakA1 PHE 48 HD2 0.03 -0.00 -0.33 -0.04 7.28 6.93 1xakA1 PHE 48 HE2 -0.02 0.01 -0.22 -0.04 7.38 7.11 1xakA1 PHE 48 HZ 0.10 0.01 -0.21 -0.04 7.32 7.18 1xakA1 ALA 49 H -0.23 0.68 0.47 -0.55 8.40 8.78 1xakA1 ALA 49 HA 0.18 0.29 1.10 -0.75 4.34 5.16 1xakA1 ALA 49 HB3 0.01 -0.01 -0.03 -0.04 1.41 1.34 1xakA1 PHE 50 H 0.33 0.59 0.43 -0.55 8.34 9.13 1xakA1 PHE 50 HA -0.01 0.40 1.09 -0.75 4.62 5.35 1xakA1 PHE 50 HB2 0.11 -0.05 0.10 -0.04 3.15 3.26 1xakA1 PHE 50 HB3 0.00 -0.00 -0.12 -0.04 3.06 2.90 1xakA1 PHE 50 HD2 -0.01 0.02 -0.24 -0.04 7.28 7.01 1xakA1 PHE 50 HE2 -0.30 -0.00 -0.17 -0.04 7.38 6.87 1xakA1 PHE 50 HZ -1.36 -0.01 -0.17 -0.04 7.32 5.74 1xakA1 ALA 51 H 0.10 0.66 0.35 -0.55 8.40 8.97 1xakA1 ALA 51 HA 0.10 0.18 0.91 -0.75 4.34 4.78 1xakA1 ALA 51 HB3 0.02 -0.01 0.06 -0.04 1.41 1.44 1xakA1 CYS 52 H 0.11 0.64 0.21 -0.55 8.50 8.92 1xakA1 CYS 52 HA 0.07 0.20 0.97 -0.75 4.58 5.06 1xakA1 CYS 52 HB2 0.12 -0.00 0.08 -0.04 2.97 3.13 1xakA1 CYS 52 HB3 0.07 -0.09 0.06 -0.04 2.97 2.97 1xakA1 ALA 53 H 0.03 0.25 0.14 -0.55 8.40 8.28 1xakA1 ALA 53 HA 0.02 0.11 0.40 -0.75 4.34 4.12 1xakA1 ALA 53 HB3 0.02 0.03 0.10 -0.04 1.41 1.52 1xakA1 ASP 54 H 0.04 0.04 -0.27 -0.55 8.40 7.67 1xakA1 ASP 54 HA 0.02 0.17 0.56 -0.75 4.63 4.62 1xakA1 ASP 54 HB2 0.02 0.05 0.14 -0.04 2.71 2.88 1xakA1 ASP 54 HB3 0.03 -0.02 0.07 -0.04 2.70 2.74 1xakA1 GLY 55 H 0.03 0.47 -0.53 -0.55 8.43 7.85 1xakA1 GLY 55 HA2 0.02 0.02 0.27 -0.51 4.01 3.81 1xakA1 GLY 55 HA3 0.01 0.11 0.56 -0.51 4.01 4.18 1xakA1 THR 56 H 0.05 -0.09 -0.33 -0.55 8.28 7.35 1xakA1 THR 56 HA -0.04 0.32 0.73 -0.75 4.39 4.65 1xakA1 THR 56 HB 0.12 -0.13 -0.03 -0.04 4.32 4.25 1xakA1 THR 56 HG23 -0.31 0.00 -0.29 -0.04 1.22 0.58 1xakA1 ARG 57 H -0.09 0.94 0.46 -0.55 8.46 9.21 1xakA1 ARG 57 HA 0.11 0.24 1.15 -0.75 4.34 5.09 1xakA1 ARG 57 HB2 0.00 -0.01 0.06 -0.04 1.90 1.91 1xakA1 ARG 57 HB3 -0.06 -0.01 0.22 -0.04 1.80 1.91 1xakA1 ARG 57 HG2 0.00 -0.04 -0.24 -0.04 1.67 1.35 1xakA1 ARG 57 HG3 0.05 0.09 -0.01 -0.04 1.67 1.76 1xakA1 ARG 57 HD2 -0.00 -0.01 -0.05 -0.04 3.22 3.12 1xakA1 ARG 57 HD3 -0.02 -0.02 -0.05 -0.04 3.22 3.09 1xakA1 HIS 58 H 0.33 0.58 0.34 -0.55 8.41 9.11 1xakA1 HIS 58 HA 0.01 0.32 1.07 -0.75 4.63 5.28 1xakA1 HIS 58 HB2 0.32 -0.09 0.16 -0.04 3.26 3.61 1xakA1 HIS 58 HB3 0.00 0.02 -0.07 -0.04 3.20 3.12 1xakA1 HIS 58 HD2 0.10 0.06 -0.29 -0.04 6.97 6.79 1xakA1 HIS 58 HE1 0.09 0.03 -0.08 -0.04 7.75 7.74 1xakA1 THR 59 H -0.09 0.67 0.43 -0.55 8.28 8.75 1xakA1 THR 59 HA 0.12 0.21 1.13 -0.75 4.39 5.09 1xakA1 THR 59 HB 0.01 -0.03 0.18 -0.04 4.32 4.44 1xakA1 THR 59 HG23 0.23 0.00 -0.06 -0.04 1.22 1.35 1xakA1 TYR 60 H -0.01 0.84 0.47 -0.55 8.29 9.04 1xakA1 TYR 60 HA -0.09 0.18 1.04 -0.75 4.56 4.94 1xakA1 TYR 60 HB2 -1.84 -0.04 0.04 -0.04 3.06 1.19 1xakA1 TYR 60 HB3 -0.69 0.00 -0.14 -0.04 2.98 2.11 1xakA1 TYR 60 HD2 -0.02 0.03 -0.23 -0.04 7.15 6.89 1xakA1 TYR 60 HE2 0.02 -0.01 -0.13 -0.04 6.85 6.69 1xakA1 GLN 61 H -0.09 0.46 0.23 -0.55 8.47 8.52 1xakA1 GLN 61 HA -0.58 0.27 1.11 -0.75 4.36 4.41 1xakA1 GLN 61 HB2 -0.62 -0.01 0.02 -0.04 2.15 1.50 1xakA1 GLN 61 HB3 -0.01 0.03 0.24 -0.04 2.02 2.24 1xakA1 GLN 61 HG2 -0.19 -0.08 -0.31 -0.04 2.40 1.78 1xakA1 GLN 61 HG3 -0.25 0.08 -0.02 -0.04 2.39 2.16 1xakA1 GLN 61 HE21 0.29 -0.02 -0.05 -0.04 6.97 7.15 1xakA1 GLN 61 HE22 0.36 0.02 -0.06 -0.04 7.69 7.97 1xakA1 LEU 62 H -0.09 0.74 0.38 -0.55 8.37 8.86 1xakA1 LEU 62 HA -0.14 0.30 0.98 -0.75 4.35 4.74 1xakA1 LEU 62 HB2 0.10 -0.02 0.22 -0.04 1.64 1.90 1xakA1 LEU 62 HB3 0.03 -0.03 -0.06 -0.04 1.64 1.54 1xakA1 LEU 62 HG 0.35 -0.04 -0.22 -0.04 1.64 1.70 1xakA1 LEU 62 HD13 0.18 -0.01 -0.15 -0.04 0.93 0.91 1xakA1 LEU 62 HD23 0.11 0.01 -0.16 -0.04 0.89 0.81 1xakA1 ARG 63 H -0.23 0.59 0.29 -0.55 8.46 8.56 1xakA1 ARG 63 HA -0.03 0.10 0.87 -0.75 4.34 4.53 1xakA1 ARG 63 HB2 -0.12 0.03 -0.04 -0.04 1.90 1.73 1xakA1 ARG 63 HB3 -0.21 -0.02 0.08 -0.04 1.80 1.60 1xakA1 ARG 63 HG2 0.11 -0.02 -0.07 -0.04 1.67 1.65 1xakA1 ARG 63 HG3 0.02 -0.02 -0.34 -0.04 1.67 1.30 1xakA1 ARG 63 HD2 0.05 0.11 -0.06 -0.04 3.22 3.28 1xakA1 ARG 63 HD3 0.05 -0.02 0.07 -0.04 3.22 3.29 1xakA1 ALA 64 H 0.02 0.11 0.01 -0.55 8.40 7.99 1xakA1 ALA 64 HA 0.01 0.20 0.53 -0.75 4.34 4.32 1xakA1 ALA 64 HB3 0.02 -0.04 -0.13 -0.04 1.41 1.23 1xakA1 ARG 65 H 0.01 0.52 0.42 -0.55 8.46 8.86 1xakA1 ARG 65 HA 0.02 0.15 0.90 -0.75 4.34 4.66 1xakA1 ARG 65 HB2 0.02 0.00 0.10 -0.04 1.90 1.98 1xakA1 ARG 65 HB3 0.03 0.02 -0.11 -0.04 1.80 1.69 1xakA1 ARG 65 HG2 0.01 0.24 0.07 -0.04 1.67 1.95 1xakA1 ARG 65 HG3 0.01 0.02 -0.14 -0.04 1.67 1.53 1xakA1 ARG 65 HD2 0.02 0.01 -0.06 -0.04 3.22 3.16 1xakA1 ARG 65 HD3 0.03 -0.02 -0.06 -0.04 3.22 3.13 1xakA1 SER 66 H 0.02 0.12 0.15 -0.55 8.46 8.20 1xakA1 SER 66 HA 0.01 0.12 0.59 -0.75 4.49 4.46 1xakA1 SER 66 HB2 0.01 -0.04 0.14 -0.04 3.95 4.02 1xakA1 SER 66 HB3 0.01 0.03 0.11 -0.04 3.93 4.04 1xakA1 VAL 67 H 0.01 0.16 0.08 -0.55 8.24 7.93 1xakA1 VAL 67 HA 0.01 0.05 0.21 -0.75 4.13 3.64 1xakA1 VAL 67 HB 0.01 0.01 0.05 -0.04 2.12 2.14 1xakA1 VAL 67 HG13 0.01 -0.02 -0.32 -0.04 0.97 0.59 1xakA1 VAL 67 HG23 0.01 0.13 0.13 -0.04 0.95 1.18