============================================================================= 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 9.841 0.890 2.065 -99.200 -91.000 PHE 15 1.000 6.466 0.404 -0.343 -99.200 -91.000 HIS 17 0.900 6.309 4.062 -5.254 -99.200 -91.000 HIS 20 0.900 -1.430 -0.359 -5.884 -99.200 -91.000 HIS 30 0.900 3.341 9.487 -2.630 -99.200 -91.000 HIS 45 0.900 -0.860 -3.842 9.438 -99.200 -91.000 HIS 53 0.900 -5.132 -2.864 -0.853 -99.200 -91.000 HIS 66 0.900 2.857 -8.097 5.781 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1f22A29 ALA 1 HA -0.11 -0.02 0.20 -0.75 4.34 3.66 1f22A29 ALA 1 HB3 0.01 0.00 0.02 -0.04 1.41 1.41 1f22A29 ASP 2 H -0.05 0.15 0.07 -0.55 8.40 8.03 1f22A29 ASP 2 HA 0.04 -0.15 0.22 -0.75 4.63 3.98 1f22A29 ASP 2 HB2 0.01 0.05 0.24 -0.04 2.71 2.97 1f22A29 ASP 2 HB3 0.02 -0.02 0.16 -0.04 2.70 2.83 1f22A29 VAL 3 H 0.18 0.45 0.61 -0.55 8.24 8.93 1f22A29 VAL 3 HA 0.15 0.04 0.71 -0.75 4.13 4.27 1f22A29 VAL 3 HB 0.05 0.20 0.38 -0.04 2.12 2.71 1f22A29 VAL 3 HG13 0.05 0.02 0.02 -0.04 0.97 1.02 1f22A29 VAL 3 HG23 0.07 -0.07 -0.05 -0.04 0.95 0.86 1f22A29 VAL 4 H 0.08 0.44 0.43 -0.55 8.24 8.64 1f22A29 VAL 4 HA -0.01 0.13 0.52 -0.75 4.13 4.02 1f22A29 VAL 4 HB 0.05 0.17 -0.19 -0.04 2.12 2.11 1f22A29 VAL 4 HG13 -0.19 -0.02 -0.10 -0.04 0.97 0.61 1f22A29 VAL 4 HG23 -0.06 0.02 0.09 -0.04 0.95 0.95 1f22A29 THR 5 H -0.09 0.32 0.22 -0.55 8.28 8.19 1f22A29 THR 5 HA -0.22 0.18 0.39 -0.75 4.39 3.98 1f22A29 THR 5 HB 0.01 0.08 -0.12 -0.04 4.32 4.25 1f22A29 THR 5 HG23 -0.01 -0.01 -0.17 -0.04 1.22 0.99 1f22A29 TYR 6 H 0.09 0.36 0.09 -0.55 8.29 8.28 1f22A29 TYR 6 HA -0.11 0.15 0.84 -0.75 4.56 4.68 1f22A29 TYR 6 HB2 0.08 -0.04 0.21 -0.04 3.06 3.27 1f22A29 TYR 6 HB3 0.03 0.08 0.11 -0.04 2.98 3.16 1f22A29 TYR 6 HD2 -0.44 -0.07 -0.20 -0.04 7.15 6.40 1f22A29 TYR 6 HE2 -0.23 -0.00 -0.02 -0.04 6.85 6.55 1f22A29 GLU 7 H -0.01 0.24 0.04 -0.55 8.60 8.32 1f22A29 GLU 7 HA 0.05 -0.05 0.63 -0.75 4.29 4.17 1f22A29 GLU 7 HB2 0.01 0.04 0.11 -0.04 2.09 2.21 1f22A29 GLU 7 HB3 -0.00 0.05 0.10 -0.04 1.99 2.09 1f22A29 GLU 7 HG2 -0.02 0.05 0.03 -0.04 2.34 2.36 1f22A29 GLU 7 HG3 -0.03 -0.04 0.08 -0.04 2.34 2.31 1f22A29 ASN 8 H 0.05 0.29 0.29 -0.55 8.53 8.61 1f22A29 ASN 8 HA 0.05 0.19 0.56 -0.75 4.76 4.80 1f22A29 ASN 8 HB2 0.08 -0.08 0.14 -0.04 2.88 2.97 1f22A29 ASN 8 HB3 0.12 0.23 -0.15 -0.04 2.79 2.95 1f22A29 ASN 8 HD21 0.16 0.65 0.09 -0.04 7.03 7.89 1f22A29 ASN 8 HD22 0.21 0.00 0.01 -0.04 7.74 7.92 1f22A29 LYS 9 H 0.02 0.15 0.14 -0.55 8.42 8.18 1f22A29 LYS 9 HA 0.01 0.18 0.24 -0.75 4.32 3.99 1f22A29 LYS 9 HB2 0.00 -0.04 0.12 -0.04 1.87 1.91 1f22A29 LYS 9 HB3 -0.01 0.06 -0.02 -0.04 1.79 1.78 1f22A29 LYS 9 HG2 0.00 -0.01 -0.03 -0.04 1.46 1.39 1f22A29 LYS 9 HG3 -0.00 0.02 0.02 -0.04 1.46 1.45 1f22A29 LYS 9 HD2 -0.00 0.01 0.02 -0.04 1.69 1.68 1f22A29 LYS 9 HD3 -0.01 0.01 0.05 -0.04 1.68 1.70 1f22A29 LYS 9 HE2 -0.00 0.04 0.11 -0.04 2.99 3.10 1f22A29 LYS 9 HE3 0.00 -0.01 -0.01 -0.04 2.99 2.93 1f22A29 LYS 10 H -0.03 -0.12 -0.25 -0.55 8.42 7.47 1f22A29 LYS 10 HA -0.07 0.19 0.71 -0.75 4.32 4.39 1f22A29 LYS 10 HB2 -0.27 -0.13 -0.01 -0.04 1.87 1.41 1f22A29 LYS 10 HB3 -0.28 0.09 -0.04 -0.04 1.79 1.51 1f22A29 LYS 10 HG2 -0.22 -0.13 0.01 -0.04 1.46 1.08 1f22A29 LYS 10 HG3 -0.91 0.03 -0.03 -0.04 1.46 0.51 1f22A29 LYS 10 HD2 -0.18 0.01 -0.03 -0.04 1.69 1.45 1f22A29 LYS 10 HD3 -0.21 0.06 -0.01 -0.04 1.68 1.47 1f22A29 LYS 10 HE2 -0.07 0.05 -0.06 -0.04 2.99 2.87 1f22A29 LYS 10 HE3 -0.08 0.12 -0.17 -0.04 2.99 2.83 1f22A29 GLY 11 H 0.08 -0.11 -0.17 -0.55 8.43 7.69 1f22A29 GLY 11 HA2 0.05 0.11 0.28 -0.51 4.01 3.94 1f22A29 GLY 11 HA3 0.06 0.20 0.20 -0.51 4.01 3.97 1f22A29 ASN 12 H 0.10 0.02 0.11 -0.55 8.53 8.22 1f22A29 ASN 12 HA 0.09 0.04 0.32 -0.75 4.76 4.45 1f22A29 ASN 12 HB2 0.05 0.16 -0.19 -0.04 2.88 2.86 1f22A29 ASN 12 HB3 0.04 0.01 -0.17 -0.04 2.79 2.63 1f22A29 ASN 12 HD21 0.02 0.04 -0.04 -0.04 7.03 7.01 1f22A29 ASN 12 HD22 0.02 0.06 -0.08 -0.04 7.74 7.70 1f22A29 VAL 13 H 0.13 0.32 0.11 -0.55 8.24 8.25 1f22A29 VAL 13 HA -0.00 0.34 0.44 -0.75 4.13 4.15 1f22A29 VAL 13 HB 0.24 -0.12 0.20 -0.04 2.12 2.40 1f22A29 VAL 13 HG13 0.01 0.01 -0.21 -0.04 0.97 0.73 1f22A29 VAL 13 HG23 0.06 -0.00 -0.04 -0.04 0.95 0.92 1f22A29 THR 14 H 0.02 0.44 0.39 -0.55 8.28 8.58 1f22A29 THR 14 HA 0.06 0.08 0.67 -0.75 4.39 4.44 1f22A29 THR 14 HB 0.00 0.02 0.23 -0.04 4.32 4.52 1f22A29 THR 14 HG23 0.03 -0.03 -0.11 -0.04 1.22 1.07 1f22A29 PHE 15 H 0.16 0.69 0.45 -0.55 8.34 9.09 1f22A29 PHE 15 HA -0.23 0.10 0.71 -0.75 4.62 4.44 1f22A29 PHE 15 HB2 -0.05 0.03 0.22 -0.04 3.15 3.31 1f22A29 PHE 15 HB3 -0.26 -0.05 0.03 -0.04 3.06 2.73 1f22A29 PHE 15 HD2 -0.29 0.08 -0.13 -0.04 7.28 6.91 1f22A29 PHE 15 HE2 -0.44 -0.02 -0.00 -0.04 7.38 6.87 1f22A29 PHE 15 HZ -1.99 -0.00 0.01 -0.04 7.32 5.29 1f22A29 ASP 16 H -0.18 0.38 -0.06 -0.55 8.40 8.00 1f22A29 ASP 16 HA 0.03 0.08 0.56 -0.75 4.63 4.54 1f22A29 ASP 16 HB2 -0.51 0.08 0.15 -0.04 2.71 2.40 1f22A29 ASP 16 HB3 0.13 -0.09 0.14 -0.04 2.70 2.84 1f22A29 HIS 17 H 0.15 0.63 0.01 -0.55 8.41 8.66 1f22A29 HIS 17 HA 0.04 0.10 0.17 -0.75 4.63 4.19 1f22A29 HIS 17 HB2 0.12 0.06 0.23 -0.04 3.26 3.63 1f22A29 HIS 17 HB3 0.08 -0.10 -0.01 -0.04 3.20 3.13 1f22A29 HIS 17 HD2 0.12 -0.05 -0.08 -0.04 6.97 6.91 1f22A29 HIS 17 HE1 0.24 -0.07 -0.02 -0.04 7.75 7.85 1f22A29 LYS 18 H 0.17 0.10 0.04 -0.55 8.42 8.17 1f22A29 LYS 18 HA 0.08 0.14 0.37 -0.75 4.32 4.16 1f22A29 LYS 18 HB2 0.05 0.02 0.10 -0.04 1.87 1.99 1f22A29 LYS 18 HB3 0.07 -0.03 0.04 -0.04 1.79 1.84 1f22A29 LYS 18 HG2 0.05 0.01 -0.26 -0.04 1.46 1.22 1f22A29 LYS 18 HG3 0.04 0.03 -0.03 -0.04 1.46 1.46 1f22A29 LYS 18 HD2 0.02 0.01 0.02 -0.04 1.69 1.70 1f22A29 LYS 18 HD3 0.03 0.03 -0.01 -0.04 1.68 1.69 1f22A29 LYS 18 HE2 0.02 0.03 -0.01 -0.04 2.99 2.99 1f22A29 LYS 18 HE3 0.03 -0.01 -0.05 -0.04 2.99 2.93 1f22A29 ALA 19 H 0.11 0.03 -0.31 -0.55 8.40 7.69 1f22A29 ALA 19 HA 0.09 0.08 0.32 -0.75 4.34 4.07 1f22A29 ALA 19 HB3 0.15 0.00 -0.02 -0.04 1.41 1.50 1f22A29 HIS 20 H 0.27 0.66 -0.16 -0.55 8.41 8.64 1f22A29 HIS 20 HA 0.02 -0.00 0.36 -0.75 4.63 4.26 1f22A29 HIS 20 HB2 0.02 0.14 0.11 -0.04 3.26 3.50 1f22A29 HIS 20 HB3 -0.00 -0.06 -0.01 -0.04 3.20 3.08 1f22A29 HIS 20 HD2 -0.04 0.01 -0.05 -0.04 6.97 6.84 1f22A29 HIS 20 HE1 0.05 0.00 -0.01 -0.04 7.75 7.75 1f22A29 ALA 21 H 0.17 0.48 -0.41 -0.55 8.40 8.09 1f22A29 ALA 21 HA 0.10 -0.08 0.21 -0.75 4.34 3.82 1f22A29 ALA 21 HB3 0.10 0.02 0.12 -0.04 1.41 1.61 1f22A29 GLU 22 H 0.07 0.65 0.02 -0.55 8.60 8.79 1f22A29 GLU 22 HA 0.03 0.07 0.39 -0.75 4.29 4.01 1f22A29 GLU 22 HB2 0.02 -0.02 0.03 -0.04 2.09 2.08 1f22A29 GLU 22 HB3 0.03 -0.05 0.07 -0.04 1.99 2.00 1f22A29 GLU 22 HG2 0.05 0.16 0.17 -0.04 2.34 2.68 1f22A29 GLU 22 HG3 0.03 -0.00 -0.02 -0.04 2.34 2.31 1f22A29 LYS 23 H 0.03 0.61 0.02 -0.55 8.42 8.53 1f22A29 LYS 23 HA -0.01 0.00 0.44 -0.75 4.32 4.00 1f22A29 LYS 23 HB2 -0.05 -0.02 0.08 -0.04 1.87 1.84 1f22A29 LYS 23 HB3 -0.07 -0.04 -0.05 -0.04 1.79 1.60 1f22A29 LYS 23 HG2 0.02 0.03 0.06 -0.04 1.46 1.54 1f22A29 LYS 23 HG3 -0.01 -0.11 -0.13 -0.04 1.46 1.17 1f22A29 LYS 23 HD2 -0.03 0.00 -0.01 -0.04 1.69 1.62 1f22A29 LYS 23 HD3 -0.00 0.02 -0.01 -0.04 1.68 1.65 1f22A29 LYS 23 HE2 0.02 -0.02 -0.02 -0.04 2.99 2.92 1f22A29 LYS 23 HE3 0.02 -0.04 -0.04 -0.04 2.99 2.88 1f22A29 LEU 24 H 0.00 0.52 -0.20 -0.55 8.37 8.14 1f22A29 LEU 24 HA -0.03 0.10 0.62 -0.75 4.35 4.29 1f22A29 LEU 24 HB2 0.01 -0.00 0.02 -0.04 1.64 1.62 1f22A29 LEU 24 HB3 -0.03 -0.10 -0.01 -0.04 1.64 1.46 1f22A29 LEU 24 HG -0.12 0.01 0.05 -0.04 1.64 1.55 1f22A29 LEU 24 HD13 -0.09 -0.03 -0.07 -0.04 0.93 0.71 1f22A29 LEU 24 HD23 -0.13 0.01 -0.13 -0.04 0.89 0.59 1f22A29 GLY 25 H 0.03 0.52 0.05 -0.55 8.43 8.48 1f22A29 GLY 25 HA2 0.02 0.10 0.39 -0.51 4.01 4.01 1f22A29 GLY 25 HA3 0.02 -0.04 0.73 -0.51 4.01 4.20 1f22A29 CYS 26 H 0.04 0.00 -0.04 -0.55 8.50 7.96 1f22A29 CYS 26 HA 0.11 0.04 0.42 -0.75 4.58 4.40 1f22A29 CYS 26 HB2 0.04 0.23 -0.08 -0.04 2.97 3.11 1f22A29 CYS 26 HB3 0.05 0.04 -0.00 -0.04 2.97 3.01 1f22A29 ASP 27 H 0.04 0.15 0.12 -0.55 8.40 8.16 1f22A29 ASP 27 HA 0.04 0.28 0.20 -0.75 4.63 4.40 1f22A29 ASP 27 HB2 0.01 0.02 0.02 -0.04 2.71 2.72 1f22A29 ASP 27 HB3 0.01 0.04 0.00 -0.04 2.70 2.72 1f22A29 ALA 28 H 0.02 -0.07 -0.35 -0.55 8.40 7.46 1f22A29 ALA 28 HA -0.02 0.07 0.26 -0.75 4.34 3.89 1f22A29 ALA 28 HB3 -0.01 0.01 -0.09 -0.04 1.41 1.28 1f22A29 CYS 29 H 0.02 0.43 -0.31 -0.55 8.50 8.09 1f22A29 CYS 29 HA -0.11 0.15 0.80 -0.75 4.58 4.68 1f22A29 CYS 29 HB2 -0.12 0.03 0.00 -0.04 2.97 2.84 1f22A29 CYS 29 HB3 -0.33 -0.08 -0.05 -0.04 2.97 2.47 1f22A29 HIS 30 H 0.14 0.57 0.06 -0.55 8.41 8.63 1f22A29 HIS 30 HA 0.01 0.11 0.72 -0.75 4.63 4.71 1f22A29 HIS 30 HB2 0.03 -0.01 0.04 -0.04 3.26 3.28 1f22A29 HIS 30 HB3 0.02 0.02 -0.21 -0.04 3.20 3.00 1f22A29 HIS 30 HD2 0.08 0.03 -0.03 -0.04 6.97 7.01 1f22A29 HIS 30 HE1 0.09 -0.15 -0.15 -0.04 7.75 7.50 1f22A29 GLU 31 H 0.08 0.16 -0.09 -0.55 8.60 8.20 1f22A29 GLU 31 HA 0.04 0.11 0.57 -0.75 4.29 4.26 1f22A29 GLU 31 HB2 0.03 0.04 0.12 -0.04 2.09 2.24 1f22A29 GLU 31 HB3 0.02 -0.01 0.14 -0.04 1.99 2.09 1f22A29 GLU 31 HG2 0.02 0.05 -0.07 -0.04 2.34 2.30 1f22A29 GLU 31 HG3 0.02 0.06 -0.09 -0.04 2.34 2.29 1f22A29 GLY 32 H 0.02 0.13 0.04 -0.55 8.43 8.08 1f22A29 GLY 32 HA2 0.01 0.04 0.30 -0.51 4.01 3.85 1f22A29 GLY 32 HA3 0.01 0.02 0.36 -0.51 4.01 3.89 1f22A29 THR 33 H 0.01 0.46 0.29 -0.55 8.28 8.49 1f22A29 THR 33 HA -0.02 0.02 0.33 -0.75 4.39 3.97 1f22A29 THR 33 HB 0.01 0.14 0.23 -0.04 4.32 4.66 1f22A29 THR 33 HG23 -0.01 -0.00 -0.12 -0.04 1.22 1.04 1f22A29 PRO 34 HA -0.02 0.06 0.38 -0.51 4.44 4.35 1f22A29 PRO 34 HB2 -0.61 -0.04 -0.02 -0.04 2.28 1.57 1f22A29 PRO 34 HB3 -1.02 0.03 0.03 -0.04 2.02 1.02 1f22A29 PRO 34 HG2 -0.16 0.02 0.14 -0.04 2.03 2.00 1f22A29 PRO 34 HG3 -0.23 0.05 0.07 -0.04 2.03 1.88 1f22A29 PRO 34 HD2 -0.07 0.08 0.18 -0.04 3.68 3.83 1f22A29 PRO 34 HD3 -0.10 0.15 0.14 -0.04 3.65 3.81 1f22A29 ALA 35 H 0.11 0.29 0.04 -0.55 8.40 8.29 1f22A29 ALA 35 HA 0.04 0.07 0.63 -0.75 4.34 4.32 1f22A29 ALA 35 HB3 0.03 0.02 0.01 -0.04 1.41 1.44 1f22A29 LYS 36 H 0.14 0.10 -0.11 -0.55 8.42 8.00 1f22A29 LYS 36 HA 0.25 -0.00 0.27 -0.75 4.32 4.07 1f22A29 LYS 36 HB2 0.15 -0.19 0.16 -0.04 1.87 1.95 1f22A29 LYS 36 HB3 0.15 0.03 0.03 -0.04 1.79 1.96 1f22A29 LYS 36 HG2 0.08 0.01 -0.33 -0.04 1.46 1.18 1f22A29 LYS 36 HG3 0.08 0.19 0.04 -0.04 1.46 1.73 1f22A29 LYS 36 HD2 0.12 -0.03 -0.02 -0.04 1.69 1.72 1f22A29 LYS 36 HD3 0.07 0.04 -0.05 -0.04 1.68 1.70 1f22A29 LYS 36 HE2 0.07 0.08 -0.09 -0.04 2.99 3.01 1f22A29 LYS 36 HE3 0.09 -0.14 -0.06 -0.04 2.99 2.84 1f22A29 ILE 37 H 0.06 -0.03 0.14 -0.55 8.25 7.87 1f22A29 ILE 37 HA -0.00 0.32 0.86 -0.75 4.18 4.59 1f22A29 ILE 37 HB -0.14 -0.17 0.04 -0.04 1.89 1.58 1f22A29 ILE 37 HG12 -0.22 0.12 -0.33 -0.04 1.49 1.02 1f22A29 ILE 37 HG13 -0.16 -0.12 -0.07 -0.04 1.21 0.81 1f22A29 ILE 37 HG23 -0.12 0.04 -0.07 -0.04 0.93 0.74 1f22A29 ILE 37 HD13 -0.51 0.04 -0.10 -0.04 0.88 0.27 1f22A29 ALA 38 H 0.01 -0.14 0.17 -0.55 8.40 7.90 1f22A29 ALA 38 HA 0.06 0.03 0.27 -0.75 4.34 3.94 1f22A29 ALA 38 HB3 0.02 0.05 0.17 -0.04 1.41 1.61 1f22A29 ILE 39 H -0.03 0.00 0.12 -0.55 8.25 7.80 1f22A29 ILE 39 HA -0.09 0.05 0.60 -0.75 4.18 3.98 1f22A29 ILE 39 HB -0.22 -0.00 0.17 -0.04 1.89 1.80 1f22A29 ILE 39 HG12 -0.22 -0.13 0.02 -0.04 1.49 1.12 1f22A29 ILE 39 HG13 -0.44 0.05 0.00 -0.04 1.21 0.78 1f22A29 ILE 39 HG23 -0.21 -0.01 -0.10 -0.04 0.93 0.57 1f22A29 ILE 39 HD13 -0.19 0.03 -0.10 -0.04 0.88 0.58 1f22A29 ASP 40 H -0.04 0.16 0.29 -0.55 8.40 8.26 1f22A29 ASP 40 HA 0.03 0.24 0.57 -0.75 4.63 4.72 1f22A29 ASP 40 HB2 0.04 0.01 0.20 -0.04 2.71 2.92 1f22A29 ASP 40 HB3 0.03 0.16 0.02 -0.04 2.70 2.87 1f22A29 LYS 41 H 0.04 0.22 0.13 -0.55 8.42 8.25 1f22A29 LYS 41 HA -0.07 0.07 0.41 -0.75 4.32 3.98 1f22A29 LYS 41 HB2 0.26 0.11 -0.01 -0.04 1.87 2.19 1f22A29 LYS 41 HB3 0.18 0.02 0.12 -0.04 1.79 2.06 1f22A29 LYS 41 HG2 0.08 0.07 0.06 -0.04 1.46 1.62 1f22A29 LYS 41 HG3 0.06 -0.11 0.15 -0.04 1.46 1.52 1f22A29 LYS 41 HD2 0.08 0.01 -0.06 -0.04 1.69 1.68 1f22A29 LYS 41 HD3 0.07 0.07 -0.04 -0.04 1.68 1.75 1f22A29 LYS 41 HE2 0.04 0.06 0.00 -0.04 2.99 3.05 1f22A29 LYS 41 HE3 0.04 0.04 0.02 -0.04 2.99 3.05 1f22A29 LYS 42 H 0.04 0.05 -0.15 -0.55 8.42 7.80 1f22A29 LYS 42 HA 0.07 0.14 0.34 -0.75 4.32 4.11 1f22A29 LYS 42 HB2 0.03 -0.02 0.10 -0.04 1.87 1.94 1f22A29 LYS 42 HB3 0.01 -0.01 0.07 -0.04 1.79 1.82 1f22A29 LYS 42 HG2 0.02 0.06 -0.05 -0.04 1.46 1.44 1f22A29 LYS 42 HG3 0.03 0.02 0.02 -0.04 1.46 1.49 1f22A29 LYS 42 HD2 0.02 -0.03 0.01 -0.04 1.69 1.65 1f22A29 LYS 42 HD3 0.01 0.02 -0.01 -0.04 1.68 1.66 1f22A29 LYS 42 HE2 0.01 0.03 -0.02 -0.04 2.99 2.98 1f22A29 LYS 42 HE3 0.02 -0.00 -0.01 -0.04 2.99 2.96 1f22A29 SER 43 H -0.02 0.01 -0.15 -0.55 8.46 7.75 1f22A29 SER 43 HA -0.03 0.12 0.32 -0.75 4.49 4.15 1f22A29 SER 43 HB2 -0.07 -0.23 0.20 -0.04 3.95 3.81 1f22A29 SER 43 HB3 -0.07 0.09 -0.07 -0.04 3.93 3.84 1f22A29 ALA 44 H -0.15 0.55 -0.03 -0.55 8.40 8.22 1f22A29 ALA 44 HA -0.19 -0.17 0.35 -0.75 4.34 3.56 1f22A29 ALA 44 HB3 -0.47 0.01 0.02 -0.04 1.41 0.93 1f22A29 HIS 45 H -0.30 0.55 -0.15 -0.55 8.41 7.97 1f22A29 HIS 45 HA 0.01 0.04 0.55 -0.75 4.63 4.48 1f22A29 HIS 45 HB2 0.02 0.05 0.01 -0.04 3.26 3.30 1f22A29 HIS 45 HB3 0.02 0.06 0.14 -0.04 3.20 3.37 1f22A29 HIS 45 HD2 0.05 0.05 -0.05 -0.04 6.97 6.97 1f22A29 HIS 45 HE1 0.07 -0.13 0.03 -0.04 7.75 7.68 1f22A29 LYS 46 H 0.01 0.26 -0.38 -0.55 8.42 7.76 1f22A29 LYS 46 HA 0.03 0.08 0.68 -0.75 4.32 4.36 1f22A29 LYS 46 HB2 0.03 -0.02 0.12 -0.04 1.87 1.95 1f22A29 LYS 46 HB3 -0.00 -0.03 0.22 -0.04 1.79 1.93 1f22A29 LYS 46 HG2 0.01 0.02 -0.09 -0.04 1.46 1.36 1f22A29 LYS 46 HG3 0.01 -0.07 -0.01 -0.04 1.46 1.35 1f22A29 LYS 46 HD2 -0.01 -0.07 -0.05 -0.04 1.69 1.53 1f22A29 LYS 46 HD3 -0.01 0.05 -0.07 -0.04 1.68 1.61 1f22A29 LYS 46 HE2 -0.00 -0.04 -0.04 -0.04 2.99 2.87 1f22A29 LYS 46 HE3 -0.01 0.00 -0.04 -0.04 2.99 2.91 1f22A29 ASP 47 H -0.02 0.38 -0.05 -0.55 8.40 8.15 1f22A29 ASP 47 HA -0.02 0.10 0.35 -0.75 4.63 4.31 1f22A29 ASP 47 HB2 -0.02 -0.06 0.02 -0.04 2.71 2.61 1f22A29 ASP 47 HB3 -0.03 -0.00 0.08 -0.04 2.70 2.71 1f22A29 ALA 48 H -0.05 0.21 -0.31 -0.55 8.40 7.71 1f22A29 ALA 48 HA -0.09 0.20 0.32 -0.75 4.34 4.02 1f22A29 ALA 48 HB3 -0.13 -0.01 -0.09 -0.04 1.41 1.15 1f22A29 CYS 49 H -0.10 0.14 0.17 -0.55 8.50 8.16 1f22A29 CYS 49 HA 0.04 0.12 0.48 -0.75 4.58 4.47 1f22A29 CYS 49 HB2 -0.06 0.02 0.10 -0.04 2.97 2.99 1f22A29 CYS 49 HB3 0.04 0.03 0.01 -0.04 2.97 3.01 1f22A29 LYS 50 H 0.00 0.60 0.09 -0.55 8.42 8.56 1f22A29 LYS 50 HA 0.15 0.09 0.21 -0.75 4.32 4.02 1f22A29 LYS 50 HB2 0.11 -0.15 0.01 -0.04 1.87 1.80 1f22A29 LYS 50 HB3 0.11 0.14 0.22 -0.04 1.79 2.22 1f22A29 LYS 50 HG2 0.08 0.03 -0.13 -0.04 1.46 1.40 1f22A29 LYS 50 HG3 0.12 -0.11 -0.08 -0.04 1.46 1.34 1f22A29 LYS 50 HD2 0.06 0.08 -0.04 -0.04 1.69 1.75 1f22A29 LYS 50 HD3 0.10 -0.10 0.09 -0.04 1.68 1.74 1f22A29 LYS 50 HE2 0.06 0.04 0.17 -0.04 2.99 3.23 1f22A29 LYS 50 HE3 0.06 -0.00 0.00 -0.04 2.99 3.01 1f22A29 THR 51 H 0.02 0.38 -0.48 -0.55 8.28 7.65 1f22A29 THR 51 HA 0.01 0.17 0.41 -0.75 4.39 4.23 1f22A29 THR 51 HB -0.01 0.10 -0.31 -0.04 4.32 4.07 1f22A29 THR 51 HG23 -0.04 0.00 -0.17 -0.04 1.22 0.97 1f22A29 CYS 52 H -0.11 0.26 0.03 -0.55 8.50 8.14 1f22A29 CYS 52 HA -0.13 0.06 0.47 -0.75 4.58 4.23 1f22A29 CYS 52 HB2 -0.34 0.12 0.24 -0.04 2.97 2.95 1f22A29 CYS 52 HB3 -0.51 -0.02 -0.02 -0.04 2.97 2.38 1f22A29 HIS 53 H -0.25 0.25 -0.09 -0.55 8.41 7.77 1f22A29 HIS 53 HA -0.02 0.06 0.16 -0.75 4.63 4.08 1f22A29 HIS 53 HB2 -0.00 0.02 0.06 -0.04 3.26 3.30 1f22A29 HIS 53 HB3 -0.01 0.03 -0.01 -0.04 3.20 3.17 1f22A29 HIS 53 HD2 0.01 0.00 -0.08 -0.04 6.97 6.85 1f22A29 HIS 53 HE1 -0.03 -0.13 0.03 -0.04 7.75 7.58 1f22A29 LYS 54 H -0.01 0.61 -0.48 -0.55 8.42 7.99 1f22A29 LYS 54 HA 0.03 0.10 0.65 -0.75 4.32 4.35 1f22A29 LYS 54 HB2 -0.01 0.05 0.18 -0.04 1.87 2.05 1f22A29 LYS 54 HB3 0.00 -0.06 0.05 -0.04 1.79 1.75 1f22A29 LYS 54 HG2 0.01 -0.05 0.02 -0.04 1.46 1.40 1f22A29 LYS 54 HG3 0.01 0.00 -0.14 -0.04 1.46 1.29 1f22A29 LYS 54 HD2 -0.01 0.20 0.09 -0.04 1.69 1.92 1f22A29 LYS 54 HD3 -0.01 -0.09 0.05 -0.04 1.68 1.59 1f22A29 LYS 54 HE2 -0.00 -0.07 0.04 -0.04 2.99 2.91 1f22A29 LYS 54 HE3 0.00 -0.04 0.03 -0.04 2.99 2.95 1f22A29 SER 55 H -0.01 0.16 0.08 -0.55 8.46 8.15 1f22A29 SER 55 HA 0.00 0.13 0.43 -0.75 4.49 4.30 1f22A29 SER 55 HB2 -0.01 0.00 0.21 -0.04 3.95 4.11 1f22A29 SER 55 HB3 -0.01 -0.01 0.17 -0.04 3.93 4.04 1f22A29 ASN 56 H 0.02 0.79 -0.34 -0.55 8.53 8.45 1f22A29 ASN 56 HA 0.01 0.04 0.28 -0.75 4.76 4.33 1f22A29 ASN 56 HB2 0.01 -0.13 0.12 -0.04 2.88 2.85 1f22A29 ASN 56 HB3 -0.01 0.14 -0.03 -0.04 2.79 2.86 1f22A29 ASN 56 HD21 -0.03 0.02 -0.13 -0.04 7.03 6.85 1f22A29 ASN 56 HD22 -0.01 -0.07 -0.21 -0.04 7.74 7.41 1f22A29 ASN 57 H 0.02 0.02 0.08 -0.55 8.53 8.11 1f22A29 ASN 57 HA 0.02 -0.04 0.30 -0.75 4.76 4.29 1f22A29 ASN 57 HB2 0.05 -0.08 -0.25 -0.04 2.88 2.56 1f22A29 ASN 57 HB3 0.03 0.38 -0.05 -0.04 2.79 3.12 1f22A29 ASN 57 HD21 -0.02 0.02 -0.02 -0.04 7.03 6.96 1f22A29 ASN 57 HD22 -0.03 -0.02 0.03 -0.04 7.74 7.68 1f22A29 GLY 58 H 0.01 0.03 0.15 -0.55 8.43 8.07 1f22A29 GLY 58 HA2 0.01 0.13 0.80 -0.51 4.01 4.44 1f22A29 GLY 58 HA3 0.01 -0.07 0.38 -0.51 4.01 3.82 1f22A29 PRO 59 HA 0.01 0.10 0.48 -0.51 4.44 4.52 1f22A29 PRO 59 HB2 0.00 -0.02 0.16 -0.04 2.28 2.39 1f22A29 PRO 59 HB3 0.00 0.00 0.12 -0.04 2.02 2.11 1f22A29 PRO 59 HG2 -0.01 0.04 0.12 -0.04 2.03 2.13 1f22A29 PRO 59 HG3 -0.00 0.01 0.11 -0.04 2.03 2.11 1f22A29 PRO 59 HD2 -0.00 -0.03 0.27 -0.04 3.68 3.87 1f22A29 PRO 59 HD3 0.00 0.10 0.21 -0.04 3.65 3.93 1f22A29 THR 60 H 0.01 -0.00 0.24 -0.55 8.28 7.97 1f22A29 THR 60 HA 0.03 0.26 0.72 -0.75 4.39 4.65 1f22A29 THR 60 HB 0.02 0.01 -0.15 -0.04 4.32 4.16 1f22A29 THR 60 HG23 0.02 -0.03 -0.00 -0.04 1.22 1.17 1f22A29 LYS 61 H 0.01 -0.06 0.16 -0.55 8.42 7.98 1f22A29 LYS 61 HA 0.02 0.25 0.87 -0.75 4.32 4.71 1f22A29 LYS 61 HB2 0.01 -0.12 0.21 -0.04 1.87 1.92 1f22A29 LYS 61 HB3 0.00 0.01 0.05 -0.04 1.79 1.81 1f22A29 LYS 61 HG2 0.01 -0.01 -0.14 -0.04 1.46 1.28 1f22A29 LYS 61 HG3 0.00 -0.01 0.02 -0.04 1.46 1.43 1f22A29 LYS 61 HD2 -0.00 -0.04 0.06 -0.04 1.69 1.67 1f22A29 LYS 61 HD3 0.01 0.17 0.08 -0.04 1.68 1.89 1f22A29 LYS 61 HE2 0.00 0.03 0.02 -0.04 2.99 3.00 1f22A29 LYS 61 HE3 0.00 0.01 -0.00 -0.04 2.99 2.96 1f22A29 CYS 62 H 0.01 0.06 0.18 -0.55 8.50 8.20 1f22A29 CYS 62 HA 0.05 0.18 0.73 -0.75 4.58 4.79 1f22A29 CYS 62 HB2 0.02 0.00 -0.07 -0.04 2.97 2.87 1f22A29 CYS 62 HB3 0.03 0.07 0.07 -0.04 2.97 3.10 1f22A29 GLY 63 H 0.06 0.20 0.09 -0.55 8.43 8.23 1f22A29 GLY 63 HA2 0.03 0.18 0.40 -0.51 4.01 4.11 1f22A29 GLY 63 HA3 0.01 0.11 0.39 -0.51 4.01 4.00 1f22A29 GLY 64 H -0.02 0.59 -0.32 -0.55 8.43 8.13 1f22A29 GLY 64 HA2 -0.09 0.06 0.27 -0.51 4.01 3.74 1f22A29 GLY 64 HA3 -0.12 0.03 0.12 -0.51 4.01 3.53 1f22A29 CYS 65 H -0.12 -0.04 -0.30 -0.55 8.50 7.48 1f22A29 CYS 65 HA -0.13 0.21 0.61 -0.75 4.58 4.51 1f22A29 CYS 65 HB2 -0.42 -0.04 -0.10 -0.04 2.97 2.37 1f22A29 CYS 65 HB3 -0.24 -0.02 -0.05 -0.04 2.97 2.63 1f22A29 HIS 66 H -0.09 -0.00 -0.10 -0.55 8.41 7.67 1f22A29 HIS 66 HA 0.02 0.19 0.50 -0.75 4.63 4.60 1f22A29 HIS 66 HB2 0.02 -0.01 0.08 -0.04 3.26 3.31 1f22A29 HIS 66 HB3 0.02 0.00 -0.20 -0.04 3.20 2.98 1f22A29 HIS 66 HD2 0.06 0.01 -0.03 -0.04 6.97 6.97 1f22A29 HIS 66 HE1 0.08 -0.02 -0.11 -0.04 7.75 7.65 1f22A29 ILE 67 H 0.08 0.71 0.12 -0.55 8.25 8.61 1f22A29 ILE 67 HA 0.04 0.12 0.53 -0.75 4.18 4.11 1f22A29 ILE 67 HB 0.03 0.02 0.22 -0.04 1.89 2.13 1f22A29 ILE 67 HG12 0.01 -0.06 0.02 -0.04 1.49 1.43 1f22A29 ILE 67 HG13 0.01 0.05 -0.16 -0.04 1.21 1.07 1f22A29 ILE 67 HG23 0.02 -0.02 0.03 -0.04 0.93 0.92 1f22A29 ILE 67 HD13 0.02 0.01 0.15 -0.04 0.88 1.02 1f22A29 LYS 68 H 0.06 0.70 -0.16 -0.55 8.42 8.46 1f22A29 LYS 68 HA 0.02 0.10 0.23 -0.75 4.32 3.92 1f22A29 LYS 68 HB2 0.05 -0.14 -0.61 -0.04 1.87 1.13 1f22A29 LYS 68 HB3 0.02 -0.03 -0.05 -0.04 1.79 1.68 1f22A29 LYS 68 HG2 0.02 0.15 0.24 -0.04 1.46 1.82 1f22A29 LYS 68 HG3 0.02 0.15 0.13 -0.04 1.46 1.72 1f22A29 LYS 68 HD2 0.00 -0.00 0.07 -0.04 1.69 1.72 1f22A29 LYS 68 HD3 0.01 -0.06 0.07 -0.04 1.68 1.66 1f22A29 LYS 68 HE2 0.01 0.00 0.06 -0.04 2.99 3.02 1f22A29 LYS 68 HE3 0.01 0.01 0.06 -0.04 2.99 3.02