============================================================================= 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. TYR 6 0.840 5.871 -0.385 2.409 -99.200 -91.000 PHE 15 1.000 5.612 0.302 -1.688 -99.200 -91.000 HIS 17 0.900 6.237 4.207 -5.397 -99.200 -91.000 HIS 20 0.900 -0.824 -0.284 -5.633 -99.200 -91.000 HIS 30 0.900 3.302 9.743 -2.973 -99.200 -91.000 HIS 45 0.900 -1.724 -4.994 9.084 -99.200 -91.000 HIS 53 0.900 -5.158 -2.778 -1.131 -99.200 -91.000 HIS 66 0.900 2.873 -8.702 5.901 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1f22A4 ALA 1 HA -0.10 -0.06 0.17 -0.75 4.34 3.59 1f22A4 ALA 1 HB3 -0.05 0.02 -0.00 -0.04 1.41 1.33 1f22A4 ASP 2 H -0.06 0.12 0.08 -0.55 8.40 7.98 1f22A4 ASP 2 HA -0.02 -0.19 0.49 -0.75 4.63 4.16 1f22A4 ASP 2 HB2 -0.03 0.06 0.22 -0.04 2.71 2.92 1f22A4 ASP 2 HB3 -0.02 -0.02 0.10 -0.04 2.70 2.72 1f22A4 VAL 3 H -0.01 0.00 0.44 -0.55 8.24 8.13 1f22A4 VAL 3 HA -0.16 -0.18 0.66 -0.75 4.13 3.70 1f22A4 VAL 3 HB -0.07 0.21 0.28 -0.04 2.12 2.49 1f22A4 VAL 3 HG13 -0.10 -0.01 -0.11 -0.04 0.97 0.70 1f22A4 VAL 3 HG23 -0.02 -0.04 -0.17 -0.04 0.95 0.68 1f22A4 VAL 4 H -0.65 0.46 0.40 -0.55 8.24 7.91 1f22A4 VAL 4 HA -0.24 0.17 0.59 -0.75 4.13 3.90 1f22A4 VAL 4 HB -1.51 -0.07 0.09 -0.04 2.12 0.59 1f22A4 VAL 4 HG13 -0.02 -0.03 -0.05 -0.04 0.97 0.83 1f22A4 VAL 4 HG23 -0.03 0.04 -0.10 -0.04 0.95 0.82 1f22A4 THR 5 H -0.13 0.32 0.19 -0.55 8.28 8.11 1f22A4 THR 5 HA -0.11 0.26 0.42 -0.75 4.39 4.21 1f22A4 THR 5 HB -0.05 0.08 -0.03 -0.04 4.32 4.28 1f22A4 THR 5 HG23 -0.02 0.03 -0.05 -0.04 1.22 1.14 1f22A4 TYR 6 H -0.23 0.41 0.16 -0.55 8.29 8.08 1f22A4 TYR 6 HA 0.13 0.16 0.59 -0.75 4.56 4.68 1f22A4 TYR 6 HB2 0.07 -0.15 0.05 -0.04 3.06 2.98 1f22A4 TYR 6 HB3 0.04 0.05 0.06 -0.04 2.98 3.09 1f22A4 TYR 6 HD2 0.01 -0.03 -0.00 -0.04 7.15 7.09 1f22A4 TYR 6 HE2 -0.41 -0.01 -0.04 -0.04 6.85 6.34 1f22A4 GLU 7 H 0.10 0.02 -0.29 -0.55 8.60 7.89 1f22A4 GLU 7 HA 0.08 -0.11 0.34 -0.75 4.29 3.86 1f22A4 GLU 7 HB2 0.07 0.16 0.05 -0.04 2.09 2.33 1f22A4 GLU 7 HB3 0.06 0.03 0.07 -0.04 1.99 2.10 1f22A4 GLU 7 HG2 0.04 -0.05 -0.03 -0.04 2.34 2.26 1f22A4 GLU 7 HG3 0.05 0.10 -0.22 -0.04 2.34 2.23 1f22A4 ASN 8 H 0.13 -0.15 0.09 -0.55 8.53 8.05 1f22A4 ASN 8 HA 0.07 0.31 0.65 -0.75 4.76 5.03 1f22A4 ASN 8 HB2 0.12 -0.15 -0.04 -0.04 2.88 2.77 1f22A4 ASN 8 HB3 0.08 0.06 0.08 -0.04 2.79 2.97 1f22A4 ASN 8 HD21 0.29 -0.00 -0.05 -0.04 7.03 7.23 1f22A4 ASN 8 HD22 0.33 0.08 -0.02 -0.04 7.74 8.09 1f22A4 LYS 9 H 0.02 0.16 0.13 -0.55 8.42 8.18 1f22A4 LYS 9 HA 0.01 0.17 0.27 -0.75 4.32 4.02 1f22A4 LYS 9 HB2 -0.00 -0.04 0.13 -0.04 1.87 1.92 1f22A4 LYS 9 HB3 -0.02 0.04 -0.04 -0.04 1.79 1.74 1f22A4 LYS 9 HG2 -0.00 0.02 0.03 -0.04 1.46 1.46 1f22A4 LYS 9 HG3 0.00 0.05 0.08 -0.04 1.46 1.55 1f22A4 LYS 9 HD2 0.01 0.04 -0.00 -0.04 1.69 1.70 1f22A4 LYS 9 HD3 0.01 -0.02 -0.06 -0.04 1.68 1.58 1f22A4 LYS 9 HE2 0.01 -0.07 0.04 -0.04 2.99 2.93 1f22A4 LYS 9 HE3 0.00 0.02 0.02 -0.04 2.99 2.99 1f22A4 LYS 10 H -0.02 -0.10 -0.38 -0.55 8.42 7.36 1f22A4 LYS 10 HA -0.08 0.16 0.44 -0.75 4.32 4.09 1f22A4 LYS 10 HB2 -0.21 -0.16 -0.04 -0.04 1.87 1.42 1f22A4 LYS 10 HB3 -0.40 0.07 -0.10 -0.04 1.79 1.31 1f22A4 LYS 10 HG2 -0.17 -0.11 -0.01 -0.04 1.46 1.13 1f22A4 LYS 10 HG3 -0.68 -0.01 -0.04 -0.04 1.46 0.69 1f22A4 LYS 10 HD2 -0.20 -0.00 -0.03 -0.04 1.69 1.41 1f22A4 LYS 10 HD3 -0.33 0.03 -0.03 -0.04 1.68 1.30 1f22A4 LYS 10 HE2 -0.11 0.07 -0.02 -0.04 2.99 2.89 1f22A4 LYS 10 HE3 -0.09 -0.06 -0.15 -0.04 2.99 2.65 1f22A4 GLY 11 H 0.10 -0.09 -0.27 -0.55 8.43 7.62 1f22A4 GLY 11 HA2 0.06 0.17 0.34 -0.51 4.01 4.07 1f22A4 GLY 11 HA3 0.09 0.09 0.09 -0.51 4.01 3.78 1f22A4 ASN 12 H 0.09 0.33 0.06 -0.55 8.53 8.46 1f22A4 ASN 12 HA 0.11 -0.34 0.46 -0.75 4.76 4.23 1f22A4 ASN 12 HB2 0.05 0.12 0.04 -0.04 2.88 3.04 1f22A4 ASN 12 HB3 0.05 -0.03 0.03 -0.04 2.79 2.81 1f22A4 ASN 12 HD21 0.07 -0.16 0.08 -0.04 7.03 6.98 1f22A4 ASN 12 HD22 0.04 0.13 -0.04 -0.04 7.74 7.83 1f22A4 VAL 13 H 0.16 -0.11 0.11 -0.55 8.24 7.85 1f22A4 VAL 13 HA 0.05 0.43 0.48 -0.75 4.13 4.34 1f22A4 VAL 13 HB 0.27 -0.18 0.17 -0.04 2.12 2.34 1f22A4 VAL 13 HG13 0.07 0.02 -0.18 -0.04 0.97 0.84 1f22A4 VAL 13 HG23 0.06 -0.03 -0.15 -0.04 0.95 0.80 1f22A4 THR 14 H 0.03 0.37 0.44 -0.55 8.28 8.56 1f22A4 THR 14 HA -0.03 0.13 0.85 -0.75 4.39 4.58 1f22A4 THR 14 HB 0.02 0.04 0.24 -0.04 4.32 4.57 1f22A4 THR 14 HG23 -0.03 -0.02 -0.05 -0.04 1.22 1.07 1f22A4 PHE 15 H -0.17 0.79 0.37 -0.55 8.34 8.78 1f22A4 PHE 15 HA -0.03 0.15 0.77 -0.75 4.62 4.75 1f22A4 PHE 15 HB2 -0.25 0.02 0.00 -0.04 3.15 2.88 1f22A4 PHE 15 HB3 -0.20 0.03 -0.14 -0.04 3.06 2.71 1f22A4 PHE 15 HD2 -0.56 0.06 -0.09 -0.04 7.28 6.64 1f22A4 PHE 15 HE2 -0.83 -0.01 -0.14 -0.04 7.38 6.36 1f22A4 PHE 15 HZ -0.07 0.03 -0.04 -0.04 7.32 7.20 1f22A4 ASP 16 H 0.17 0.28 0.03 -0.55 8.40 8.33 1f22A4 ASP 16 HA -0.01 0.06 0.60 -0.75 4.63 4.53 1f22A4 ASP 16 HB2 0.18 0.05 0.20 -0.04 2.71 3.10 1f22A4 ASP 16 HB3 0.07 -0.06 0.13 -0.04 2.70 2.81 1f22A4 HIS 17 H -0.12 0.56 0.44 -0.55 8.41 8.75 1f22A4 HIS 17 HA 0.10 0.08 0.33 -0.75 4.63 4.38 1f22A4 HIS 17 HB2 -0.25 0.06 0.27 -0.04 3.26 3.30 1f22A4 HIS 17 HB3 -0.05 -0.02 0.17 -0.04 3.20 3.26 1f22A4 HIS 17 HD2 0.15 -0.06 -0.05 -0.04 6.97 6.96 1f22A4 HIS 17 HE1 0.19 -0.04 -0.00 -0.04 7.75 7.85 1f22A4 LYS 18 H 0.11 0.02 0.02 -0.55 8.42 8.01 1f22A4 LYS 18 HA 0.07 0.15 0.34 -0.75 4.32 4.12 1f22A4 LYS 18 HB2 0.00 0.05 0.08 -0.04 1.87 1.97 1f22A4 LYS 18 HB3 0.03 -0.07 0.11 -0.04 1.79 1.82 1f22A4 LYS 18 HG2 0.02 0.02 -0.31 -0.04 1.46 1.15 1f22A4 LYS 18 HG3 0.02 0.03 -0.03 -0.04 1.46 1.45 1f22A4 LYS 18 HD2 -0.01 0.01 0.01 -0.04 1.69 1.66 1f22A4 LYS 18 HD3 -0.00 -0.00 -0.01 -0.04 1.68 1.62 1f22A4 LYS 18 HE2 0.00 0.02 -0.03 -0.04 2.99 2.95 1f22A4 LYS 18 HE3 -0.00 0.02 -0.01 -0.04 2.99 2.96 1f22A4 ALA 19 H 0.08 0.02 -0.19 -0.55 8.40 7.76 1f22A4 ALA 19 HA 0.03 0.07 0.36 -0.75 4.34 4.04 1f22A4 ALA 19 HB3 0.03 0.04 0.09 -0.04 1.41 1.53 1f22A4 HIS 20 H 0.26 0.66 -0.12 -0.55 8.41 8.66 1f22A4 HIS 20 HA 0.06 0.01 0.38 -0.75 4.63 4.32 1f22A4 HIS 20 HB2 0.12 0.15 0.10 -0.04 3.26 3.59 1f22A4 HIS 20 HB3 0.09 -0.04 -0.06 -0.04 3.20 3.14 1f22A4 HIS 20 HD2 0.09 0.01 -0.05 -0.04 6.97 6.97 1f22A4 HIS 20 HE1 0.12 -0.03 0.00 -0.04 7.75 7.79 1f22A4 ALA 21 H 0.20 0.44 -0.32 -0.55 8.40 8.17 1f22A4 ALA 21 HA 0.14 -0.11 0.13 -0.75 4.34 3.74 1f22A4 ALA 21 HB3 0.13 0.03 0.11 -0.04 1.41 1.63 1f22A4 GLU 22 H 0.07 0.65 0.00 -0.55 8.60 8.77 1f22A4 GLU 22 HA 0.03 0.07 0.34 -0.75 4.29 3.99 1f22A4 GLU 22 HB2 0.02 -0.02 0.05 -0.04 2.09 2.09 1f22A4 GLU 22 HB3 0.03 -0.05 0.07 -0.04 1.99 2.00 1f22A4 GLU 22 HG2 0.03 0.13 0.15 -0.04 2.34 2.61 1f22A4 GLU 22 HG3 0.01 0.01 -0.08 -0.04 2.34 2.24 1f22A4 LYS 23 H 0.03 0.52 -0.10 -0.55 8.42 8.31 1f22A4 LYS 23 HA 0.01 0.03 0.52 -0.75 4.32 4.12 1f22A4 LYS 23 HB2 -0.02 0.02 0.11 -0.04 1.87 1.94 1f22A4 LYS 23 HB3 -0.02 -0.05 0.00 -0.04 1.79 1.68 1f22A4 LYS 23 HG2 -0.01 0.02 0.08 -0.04 1.46 1.52 1f22A4 LYS 23 HG3 -0.04 -0.10 -0.03 -0.04 1.46 1.24 1f22A4 LYS 23 HD2 -0.01 0.05 0.01 -0.04 1.69 1.70 1f22A4 LYS 23 HD3 -0.01 -0.04 -0.03 -0.04 1.68 1.55 1f22A4 LYS 23 HE2 -0.02 -0.01 -0.01 -0.04 2.99 2.91 1f22A4 LYS 23 HE3 -0.03 -0.04 -0.02 -0.04 2.99 2.86 1f22A4 LEU 24 H 0.05 0.60 0.02 -0.55 8.37 8.49 1f22A4 LEU 24 HA 0.03 0.04 0.55 -0.75 4.35 4.22 1f22A4 LEU 24 HB2 0.09 0.08 0.09 -0.04 1.64 1.86 1f22A4 LEU 24 HB3 0.06 -0.17 -0.03 -0.04 1.64 1.46 1f22A4 LEU 24 HG 0.06 -0.02 0.00 -0.04 1.64 1.65 1f22A4 LEU 24 HD13 0.01 0.01 -0.05 -0.04 0.93 0.86 1f22A4 LEU 24 HD23 0.19 -0.04 -0.05 -0.04 0.89 0.95 1f22A4 GLY 25 H 0.07 0.55 0.01 -0.55 8.43 8.50 1f22A4 GLY 25 HA2 0.04 0.11 0.38 -0.51 4.01 4.02 1f22A4 GLY 25 HA3 0.04 -0.04 0.57 -0.51 4.01 4.07 1f22A4 CYS 26 H 0.07 -0.04 -0.01 -0.55 8.50 7.97 1f22A4 CYS 26 HA 0.14 0.02 0.37 -0.75 4.58 4.35 1f22A4 CYS 26 HB2 0.06 0.24 0.05 -0.04 2.97 3.28 1f22A4 CYS 26 HB3 0.07 0.09 0.01 -0.04 2.97 3.11 1f22A4 ASP 27 H 0.06 0.09 0.12 -0.55 8.40 8.13 1f22A4 ASP 27 HA 0.06 0.21 0.24 -0.75 4.63 4.39 1f22A4 ASP 27 HB2 0.03 0.06 -0.03 -0.04 2.71 2.73 1f22A4 ASP 27 HB3 0.04 0.09 0.12 -0.04 2.70 2.90 1f22A4 ALA 28 H 0.05 -0.09 -0.39 -0.55 8.40 7.42 1f22A4 ALA 28 HA 0.02 0.07 0.28 -0.75 4.34 3.95 1f22A4 ALA 28 HB3 0.06 0.00 -0.09 -0.04 1.41 1.34 1f22A4 CYS 29 H 0.03 0.45 -0.24 -0.55 8.50 8.19 1f22A4 CYS 29 HA -0.12 0.15 0.80 -0.75 4.58 4.66 1f22A4 CYS 29 HB2 -0.22 0.04 -0.01 -0.04 2.97 2.74 1f22A4 CYS 29 HB3 -0.34 -0.07 0.01 -0.04 2.97 2.53 1f22A4 HIS 30 H 0.12 0.59 0.02 -0.55 8.41 8.59 1f22A4 HIS 30 HA 0.02 0.07 0.73 -0.75 4.63 4.70 1f22A4 HIS 30 HB2 0.05 -0.02 0.02 -0.04 3.26 3.27 1f22A4 HIS 30 HB3 0.04 0.18 -0.12 -0.04 3.20 3.26 1f22A4 HIS 30 HD2 0.12 0.02 -0.04 -0.04 6.97 7.02 1f22A4 HIS 30 HE1 0.11 -0.14 -0.09 -0.04 7.75 7.59 1f22A4 GLU 31 H 0.08 0.14 -0.02 -0.55 8.60 8.25 1f22A4 GLU 31 HA 0.05 0.05 0.49 -0.75 4.29 4.13 1f22A4 GLU 31 HB2 0.03 -0.08 0.07 -0.04 2.09 2.07 1f22A4 GLU 31 HB3 0.03 0.01 0.02 -0.04 1.99 2.00 1f22A4 GLU 31 HG2 0.03 0.13 -0.05 -0.04 2.34 2.41 1f22A4 GLU 31 HG3 0.03 0.01 0.01 -0.04 2.34 2.34 1f22A4 GLY 32 H 0.05 0.01 -0.08 -0.55 8.43 7.87 1f22A4 GLY 32 HA2 0.02 0.19 0.64 -0.51 4.01 4.36 1f22A4 GLY 32 HA3 0.02 -0.04 0.30 -0.51 4.01 3.79 1f22A4 THR 33 H 0.01 0.08 0.06 -0.55 8.28 7.88 1f22A4 THR 33 HA -0.01 0.09 0.20 -0.75 4.39 3.91 1f22A4 THR 33 HB 0.01 -0.02 0.10 -0.04 4.32 4.37 1f22A4 THR 33 HG23 -0.00 0.02 -0.11 -0.04 1.22 1.08 1f22A4 PRO 34 HA 0.01 0.05 0.45 -0.51 4.44 4.45 1f22A4 PRO 34 HB2 -0.52 -0.05 0.04 -0.04 2.28 1.71 1f22A4 PRO 34 HB3 -0.95 0.07 0.06 -0.04 2.02 1.16 1f22A4 PRO 34 HG2 -0.14 -0.00 0.16 -0.04 2.03 2.01 1f22A4 PRO 34 HG3 -0.22 0.05 0.07 -0.04 2.03 1.88 1f22A4 PRO 34 HD2 -0.06 0.03 0.14 -0.04 3.68 3.74 1f22A4 PRO 34 HD3 -0.08 0.28 0.10 -0.04 3.65 3.91 1f22A4 ALA 35 H 0.08 0.29 0.09 -0.55 8.40 8.31 1f22A4 ALA 35 HA 0.03 0.13 0.73 -0.75 4.34 4.47 1f22A4 ALA 35 HB3 0.03 0.01 0.01 -0.04 1.41 1.41 1f22A4 LYS 36 H 0.12 0.10 -0.21 -0.55 8.42 7.88 1f22A4 LYS 36 HA 0.20 -0.02 0.31 -0.75 4.32 4.05 1f22A4 LYS 36 HB2 0.11 -0.14 0.11 -0.04 1.87 1.91 1f22A4 LYS 36 HB3 0.12 0.04 0.01 -0.04 1.79 1.92 1f22A4 LYS 36 HG2 0.06 0.02 -0.25 -0.04 1.46 1.25 1f22A4 LYS 36 HG3 0.05 0.15 0.10 -0.04 1.46 1.72 1f22A4 LYS 36 HD2 0.08 -0.02 -0.02 -0.04 1.69 1.69 1f22A4 LYS 36 HD3 0.05 0.03 -0.04 -0.04 1.68 1.67 1f22A4 LYS 36 HE2 0.03 0.06 -0.10 -0.04 2.99 2.94 1f22A4 LYS 36 HE3 0.04 -0.13 -0.14 -0.04 2.99 2.73 1f22A4 ILE 37 H 0.08 0.02 0.13 -0.55 8.25 7.92 1f22A4 ILE 37 HA 0.01 0.25 0.65 -0.75 4.18 4.32 1f22A4 ILE 37 HB -0.10 -0.12 -0.03 -0.04 1.89 1.60 1f22A4 ILE 37 HG12 -0.05 0.06 -0.18 -0.04 1.49 1.28 1f22A4 ILE 37 HG13 -0.02 -0.11 0.02 -0.04 1.21 1.06 1f22A4 ILE 37 HG23 -0.10 0.04 -0.05 -0.04 0.93 0.78 1f22A4 ILE 37 HD13 -0.41 0.04 -0.04 -0.04 0.88 0.44 1f22A4 ALA 38 H -0.01 -0.09 0.09 -0.55 8.40 7.84 1f22A4 ALA 38 HA -0.07 0.01 0.29 -0.75 4.34 3.81 1f22A4 ALA 38 HB3 -0.04 0.05 0.13 -0.04 1.41 1.51 1f22A4 ILE 39 H -0.23 0.04 0.08 -0.55 8.25 7.58 1f22A4 ILE 39 HA -0.27 0.31 0.80 -0.75 4.18 4.27 1f22A4 ILE 39 HB -0.84 -0.06 0.16 -0.04 1.89 1.11 1f22A4 ILE 39 HG12 -0.24 -0.12 0.01 -0.04 1.49 1.10 1f22A4 ILE 39 HG13 -0.31 -0.01 0.04 -0.04 1.21 0.88 1f22A4 ILE 39 HG23 -0.54 0.01 -0.09 -0.04 0.93 0.26 1f22A4 ILE 39 HD13 -0.21 0.03 0.07 -0.04 0.88 0.73 1f22A4 ASP 40 H -0.21 0.36 0.04 -0.55 8.40 8.04 1f22A4 ASP 40 HA -0.21 0.16 0.47 -0.75 4.63 4.29 1f22A4 ASP 40 HB2 -0.07 -0.05 0.10 -0.04 2.71 2.65 1f22A4 ASP 40 HB3 -0.11 0.16 -0.11 -0.04 2.70 2.60 1f22A4 LYS 41 H -0.04 0.24 0.07 -0.55 8.42 8.14 1f22A4 LYS 41 HA 0.11 0.06 0.35 -0.75 4.32 4.08 1f22A4 LYS 41 HB2 -0.02 0.10 0.05 -0.04 1.87 1.95 1f22A4 LYS 41 HB3 0.01 0.03 0.14 -0.04 1.79 1.92 1f22A4 LYS 41 HG2 -0.03 -0.19 0.09 -0.04 1.46 1.29 1f22A4 LYS 41 HG3 -0.03 0.11 0.04 -0.04 1.46 1.55 1f22A4 LYS 41 HD2 -0.01 -0.04 0.08 -0.04 1.69 1.68 1f22A4 LYS 41 HD3 -0.02 0.07 0.04 -0.04 1.68 1.73 1f22A4 LYS 41 HE2 -0.03 0.05 0.02 -0.04 2.99 3.00 1f22A4 LYS 41 HE3 -0.03 -0.01 0.03 -0.04 2.99 2.94 1f22A4 LYS 42 H -0.03 0.13 -0.20 -0.55 8.42 7.76 1f22A4 LYS 42 HA -0.01 0.10 0.37 -0.75 4.32 4.03 1f22A4 LYS 42 HB2 -0.03 0.04 0.01 -0.04 1.87 1.85 1f22A4 LYS 42 HB3 -0.02 0.08 0.08 -0.04 1.79 1.88 1f22A4 LYS 42 HG2 -0.02 -0.03 0.01 -0.04 1.46 1.38 1f22A4 LYS 42 HG3 -0.03 -0.03 0.04 -0.04 1.46 1.41 1f22A4 LYS 42 HD2 -0.02 0.01 0.01 -0.04 1.69 1.65 1f22A4 LYS 42 HD3 -0.02 0.04 0.01 -0.04 1.68 1.67 1f22A4 LYS 42 HE2 -0.02 0.02 0.03 -0.04 2.99 2.97 1f22A4 LYS 42 HE3 -0.02 -0.02 0.01 -0.04 2.99 2.93 1f22A4 SER 43 H -0.06 0.25 -0.46 -0.55 8.46 7.64 1f22A4 SER 43 HA -0.07 0.16 0.68 -0.75 4.49 4.50 1f22A4 SER 43 HB2 -0.12 -0.25 0.25 -0.04 3.95 3.79 1f22A4 SER 43 HB3 -0.10 0.09 0.25 -0.04 3.93 4.13 1f22A4 ALA 44 H -0.05 0.12 -0.26 -0.55 8.40 7.67 1f22A4 ALA 44 HA -0.16 0.05 0.73 -0.75 4.34 4.19 1f22A4 ALA 44 HB3 -0.11 -0.00 -0.20 -0.04 1.41 1.06 1f22A4 HIS 45 H 0.06 0.55 0.23 -0.55 8.41 8.72 1f22A4 HIS 45 HA -0.02 0.09 0.42 -0.75 4.63 4.36 1f22A4 HIS 45 HB2 -0.02 0.16 0.17 -0.04 3.26 3.54 1f22A4 HIS 45 HB3 -0.01 0.06 0.04 -0.04 3.20 3.26 1f22A4 HIS 45 HD2 0.04 -0.08 -0.01 -0.04 6.97 6.87 1f22A4 HIS 45 HE1 0.08 -0.00 -0.01 -0.04 7.75 7.78 1f22A4 LYS 46 H 0.01 -0.13 -0.26 -0.55 8.42 7.48 1f22A4 LYS 46 HA 0.02 0.16 0.47 -0.75 4.32 4.22 1f22A4 LYS 46 HB2 0.00 0.03 0.14 -0.04 1.87 1.99 1f22A4 LYS 46 HB3 -0.02 -0.11 0.18 -0.04 1.79 1.80 1f22A4 LYS 46 HG2 -0.00 -0.01 0.03 -0.04 1.46 1.44 1f22A4 LYS 46 HG3 -0.01 0.04 0.06 -0.04 1.46 1.51 1f22A4 LYS 46 HD2 -0.02 -0.03 -0.31 -0.04 1.69 1.30 1f22A4 LYS 46 HD3 -0.01 0.02 -0.13 -0.04 1.68 1.52 1f22A4 LYS 46 HE2 -0.01 0.01 -0.05 -0.04 2.99 2.90 1f22A4 LYS 46 HE3 -0.01 -0.01 -0.02 -0.04 2.99 2.91 1f22A4 ASP 47 H -0.04 0.00 -0.03 -0.55 8.40 7.78 1f22A4 ASP 47 HA -0.03 0.25 0.59 -0.75 4.63 4.68 1f22A4 ASP 47 HB2 -0.03 0.05 0.08 -0.04 2.71 2.76 1f22A4 ASP 47 HB3 -0.02 0.07 -0.14 -0.04 2.70 2.56 1f22A4 ALA 48 H -0.08 -0.01 -0.26 -0.55 8.40 7.49 1f22A4 ALA 48 HA -0.11 0.25 0.60 -0.75 4.34 4.33 1f22A4 ALA 48 HB3 -0.14 -0.00 -0.03 -0.04 1.41 1.20 1f22A4 CYS 49 H -0.19 0.21 0.12 -0.55 8.50 8.09 1f22A4 CYS 49 HA -0.44 0.08 0.23 -0.75 4.58 3.69 1f22A4 CYS 49 HB2 -0.22 -0.01 0.14 -0.04 2.97 2.83 1f22A4 CYS 49 HB3 -0.32 0.05 0.03 -0.04 2.97 2.69 1f22A4 LYS 50 H -0.17 0.20 -0.08 -0.55 8.42 7.82 1f22A4 LYS 50 HA 0.02 0.19 0.40 -0.75 4.32 4.17 1f22A4 LYS 50 HB2 -0.07 -0.09 0.07 -0.04 1.87 1.74 1f22A4 LYS 50 HB3 -0.08 0.03 0.11 -0.04 1.79 1.81 1f22A4 LYS 50 HG2 0.01 0.01 0.08 -0.04 1.46 1.52 1f22A4 LYS 50 HG3 0.03 0.23 0.10 -0.04 1.46 1.79 1f22A4 LYS 50 HD2 0.01 -0.05 0.04 -0.04 1.69 1.66 1f22A4 LYS 50 HD3 0.00 -0.05 0.06 -0.04 1.68 1.65 1f22A4 LYS 50 HE2 0.03 0.16 0.07 -0.04 2.99 3.20 1f22A4 LYS 50 HE3 0.05 -0.13 0.06 -0.04 2.99 2.93 1f22A4 THR 51 H -0.08 0.46 -0.52 -0.55 8.28 7.59 1f22A4 THR 51 HA -0.01 0.05 0.26 -0.75 4.39 3.94 1f22A4 THR 51 HB -0.06 0.04 -0.66 -0.04 4.32 3.60 1f22A4 THR 51 HG23 -0.02 -0.02 -0.09 -0.04 1.22 1.05 1f22A4 CYS 52 H -0.10 0.69 0.13 -0.55 8.50 8.67 1f22A4 CYS 52 HA -0.01 0.07 0.55 -0.75 4.58 4.44 1f22A4 CYS 52 HB2 -0.09 0.14 0.18 -0.04 2.97 3.17 1f22A4 CYS 52 HB3 -0.12 -0.04 0.12 -0.04 2.97 2.88 1f22A4 HIS 53 H -0.00 0.52 0.04 -0.55 8.41 8.43 1f22A4 HIS 53 HA 0.01 0.06 0.15 -0.75 4.63 4.10 1f22A4 HIS 53 HB2 -0.01 0.09 -0.04 -0.04 3.26 3.27 1f22A4 HIS 53 HB3 -0.00 -0.19 -0.03 -0.04 3.20 2.94 1f22A4 HIS 53 HD2 0.05 0.01 -0.14 -0.04 6.97 6.85 1f22A4 HIS 53 HE1 0.04 -0.04 -0.08 -0.04 7.75 7.63 1f22A4 LYS 54 H 0.07 0.75 -0.43 -0.55 8.42 8.25 1f22A4 LYS 54 HA 0.03 0.00 0.27 -0.75 4.32 3.87 1f22A4 LYS 54 HB2 0.03 0.00 0.20 -0.04 1.87 2.06 1f22A4 LYS 54 HB3 0.02 -0.04 0.05 -0.04 1.79 1.77 1f22A4 LYS 54 HG2 0.02 0.25 0.10 -0.04 1.46 1.79 1f22A4 LYS 54 HG3 0.02 -0.06 0.08 -0.04 1.46 1.45 1f22A4 LYS 54 HD2 0.02 -0.08 -0.03 -0.04 1.69 1.56 1f22A4 LYS 54 HD3 0.01 0.14 0.04 -0.04 1.68 1.83 1f22A4 LYS 54 HE2 0.01 -0.02 0.00 -0.04 2.99 2.94 1f22A4 LYS 54 HE3 0.01 -0.01 0.02 -0.04 2.99 2.96 1f22A4 SER 55 H 0.02 0.19 0.22 -0.55 8.46 8.35 1f22A4 SER 55 HA 0.00 -0.02 0.47 -0.75 4.49 4.19 1f22A4 SER 55 HB2 0.00 -0.03 -0.15 -0.04 3.95 3.73 1f22A4 SER 55 HB3 -0.00 0.11 0.30 -0.04 3.93 4.29 1f22A4 ASN 56 H -0.00 0.59 -0.33 -0.55 8.53 8.24 1f22A4 ASN 56 HA -0.05 0.01 0.26 -0.75 4.76 4.22 1f22A4 ASN 56 HB2 -0.06 -0.07 -0.16 -0.04 2.88 2.55 1f22A4 ASN 56 HB3 -0.10 -0.02 -0.05 -0.04 2.79 2.58 1f22A4 ASN 56 HD21 0.04 -0.06 -0.08 -0.04 7.03 6.89 1f22A4 ASN 56 HD22 0.02 0.03 -0.01 -0.04 7.74 7.73 1f22A4 ASN 57 H -0.04 0.47 -0.59 -0.55 8.53 7.83 1f22A4 ASN 57 HA -0.08 0.16 0.29 -0.75 4.76 4.38 1f22A4 ASN 57 HB2 -0.69 -0.08 -0.15 -0.04 2.88 1.93 1f22A4 ASN 57 HB3 -0.11 -0.09 0.12 -0.04 2.79 2.66 1f22A4 ASN 57 HD21 -0.15 0.56 0.36 -0.04 7.03 7.75 1f22A4 ASN 57 HD22 -0.09 -0.07 0.08 -0.04 7.74 7.61 1f22A4 GLY 58 H -0.01 0.65 -0.09 -0.55 8.43 8.43 1f22A4 GLY 58 HA2 0.03 0.06 0.55 -0.51 4.01 4.14 1f22A4 GLY 58 HA3 0.01 -0.07 0.41 -0.51 4.01 3.85 1f22A4 PRO 59 HA 0.02 0.00 0.74 -0.51 4.44 4.69 1f22A4 PRO 59 HB2 0.01 0.00 0.08 -0.04 2.28 2.33 1f22A4 PRO 59 HB3 0.01 0.04 0.09 -0.04 2.02 2.12 1f22A4 PRO 59 HG2 0.00 0.08 -0.00 -0.04 2.03 2.07 1f22A4 PRO 59 HG3 0.01 0.04 0.06 -0.04 2.03 2.09 1f22A4 PRO 59 HD2 0.00 0.18 0.28 -0.04 3.68 4.10 1f22A4 PRO 59 HD3 0.01 0.08 0.17 -0.04 3.65 3.87 1f22A4 THR 60 H 0.01 0.03 0.09 -0.55 8.28 7.86 1f22A4 THR 60 HA 0.01 0.09 0.49 -0.75 4.39 4.21 1f22A4 THR 60 HB -0.00 0.20 -0.21 -0.04 4.32 4.27 1f22A4 THR 60 HG23 0.02 -0.03 -0.42 -0.04 1.22 0.75 1f22A4 LYS 61 H 0.02 0.09 0.16 -0.55 8.42 8.14 1f22A4 LYS 61 HA 0.03 0.01 0.39 -0.75 4.32 3.99 1f22A4 LYS 61 HB2 0.02 0.18 -0.05 -0.04 1.87 1.98 1f22A4 LYS 61 HB3 0.02 0.02 0.18 -0.04 1.79 1.97 1f22A4 LYS 61 HG2 0.02 -0.15 0.02 -0.04 1.46 1.30 1f22A4 LYS 61 HG3 0.01 0.05 -0.02 -0.04 1.46 1.46 1f22A4 LYS 61 HD2 0.02 -0.00 0.07 -0.04 1.69 1.73 1f22A4 LYS 61 HD3 0.02 0.01 0.03 -0.04 1.68 1.70 1f22A4 LYS 61 HE2 0.01 0.01 0.02 -0.04 2.99 2.99 1f22A4 LYS 61 HE3 0.02 0.01 0.02 -0.04 2.99 3.00 1f22A4 CYS 62 H 0.05 0.04 0.03 -0.55 8.50 8.07 1f22A4 CYS 62 HA 0.09 -0.00 0.25 -0.75 4.58 4.17 1f22A4 CYS 62 HB2 0.06 0.02 -0.13 -0.04 2.97 2.87 1f22A4 CYS 62 HB3 0.06 0.18 0.37 -0.04 2.97 3.53 1f22A4 GLY 63 H 0.09 0.13 0.07 -0.55 8.43 8.18 1f22A4 GLY 63 HA2 0.06 0.03 0.36 -0.51 4.01 3.95 1f22A4 GLY 63 HA3 0.04 0.20 0.15 -0.51 4.01 3.88 1f22A4 GLY 64 H 0.02 0.72 0.04 -0.55 8.43 8.66 1f22A4 GLY 64 HA2 -0.00 0.09 0.25 -0.51 4.01 3.83 1f22A4 GLY 64 HA3 -0.00 0.00 0.21 -0.51 4.01 3.71 1f22A4 CYS 65 H -0.05 -0.08 -0.26 -0.55 8.50 7.55 1f22A4 CYS 65 HA -0.03 0.24 0.63 -0.75 4.58 4.66 1f22A4 CYS 65 HB2 -0.33 -0.07 -0.05 -0.04 2.97 2.48 1f22A4 CYS 65 HB3 -0.11 -0.01 -0.03 -0.04 2.97 2.78 1f22A4 HIS 66 H -0.10 -0.02 -0.05 -0.55 8.41 7.69 1f22A4 HIS 66 HA 0.06 0.20 0.60 -0.75 4.63 4.73 1f22A4 HIS 66 HB2 0.05 -0.04 0.06 -0.04 3.26 3.29 1f22A4 HIS 66 HB3 0.05 0.06 -0.20 -0.04 3.20 3.06 1f22A4 HIS 66 HD2 0.10 0.00 -0.04 -0.04 6.97 6.99 1f22A4 HIS 66 HE1 0.12 -0.04 -0.10 -0.04 7.75 7.68 1f22A4 ILE 67 H 0.11 0.67 0.13 -0.55 8.25 8.61 1f22A4 ILE 67 HA 0.05 0.12 0.39 -0.75 4.18 3.99 1f22A4 ILE 67 HB 0.05 -0.02 0.17 -0.04 1.89 2.04 1f22A4 ILE 67 HG12 0.05 0.15 0.13 -0.04 1.49 1.77 1f22A4 ILE 67 HG13 0.03 -0.05 0.07 -0.04 1.21 1.22 1f22A4 ILE 67 HG23 0.03 -0.01 0.02 -0.04 0.93 0.93 1f22A4 ILE 67 HD13 0.02 -0.00 -0.14 -0.04 0.88 0.72 1f22A4 LYS 68 H 0.08 0.50 0.02 -0.55 8.42 8.46 1f22A4 LYS 68 HA 0.04 0.11 0.16 -0.75 4.32 3.88 1f22A4 LYS 68 HB2 0.05 -0.07 -0.13 -0.04 1.87 1.69 1f22A4 LYS 68 HB3 0.03 -0.02 0.06 -0.04 1.79 1.82 1f22A4 LYS 68 HG2 0.03 0.03 0.17 -0.04 1.46 1.65 1f22A4 LYS 68 HG3 0.05 -0.04 -0.28 -0.04 1.46 1.15 1f22A4 LYS 68 HD2 0.02 0.04 0.11 -0.04 1.69 1.82 1f22A4 LYS 68 HD3 0.01 -0.00 0.05 -0.04 1.68 1.70 1f22A4 LYS 68 HE2 0.01 -0.05 0.04 -0.04 2.99 2.95 1f22A4 LYS 68 HE3 0.01 -0.02 0.05 -0.04 2.99 3.00