============================================================================= 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 5.863 -0.569 2.313 -99.200 -91.000 PHE 15 1.000 5.451 0.080 -1.910 -99.200 -91.000 HIS 17 0.900 6.324 4.516 -5.569 -99.200 -91.000 HIS 20 0.900 -0.557 -0.277 -5.674 -99.200 -91.000 HIS 30 0.900 3.336 9.804 -2.790 -99.200 -91.000 HIS 45 0.900 -1.444 -4.517 9.538 -99.200 -91.000 HIS 53 0.900 -4.614 -3.599 -1.361 -99.200 -91.000 HIS 66 0.900 2.471 -8.396 5.704 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1f22A9 ALA 1 HA -0.25 -0.14 0.16 -0.75 4.34 3.36 1f22A9 ALA 1 HB3 -0.43 0.00 0.01 -0.04 1.41 0.95 1f22A9 ASP 2 H -0.03 0.03 -0.11 -0.55 8.40 7.74 1f22A9 ASP 2 HA -0.02 0.09 0.74 -0.75 4.63 4.69 1f22A9 ASP 2 HB2 -0.03 -0.00 0.07 -0.04 2.71 2.71 1f22A9 ASP 2 HB3 -0.04 0.22 -0.13 -0.04 2.70 2.71 1f22A9 VAL 3 H -0.06 0.39 0.21 -0.55 8.24 8.23 1f22A9 VAL 3 HA -0.16 -0.04 0.98 -0.75 4.13 4.15 1f22A9 VAL 3 HB -0.04 0.00 -0.02 -0.04 2.12 2.02 1f22A9 VAL 3 HG13 -0.06 0.01 0.00 -0.04 0.97 0.89 1f22A9 VAL 3 HG23 -0.10 0.02 -0.13 -0.04 0.95 0.70 1f22A9 VAL 4 H -0.69 0.69 0.42 -0.55 8.24 8.10 1f22A9 VAL 4 HA -0.31 0.17 0.78 -0.75 4.13 4.01 1f22A9 VAL 4 HB -1.78 -0.00 0.04 -0.04 2.12 0.34 1f22A9 VAL 4 HG13 -0.25 0.00 -0.04 -0.04 0.97 0.63 1f22A9 VAL 4 HG23 -0.16 -0.02 -0.12 -0.04 0.95 0.61 1f22A9 THR 5 H -0.23 0.28 0.20 -0.55 8.28 7.98 1f22A9 THR 5 HA -0.11 0.22 0.47 -0.75 4.39 4.23 1f22A9 THR 5 HB -0.06 0.00 -0.03 -0.04 4.32 4.19 1f22A9 THR 5 HG23 -0.04 -0.01 -0.09 -0.04 1.22 1.05 1f22A9 TYR 6 H -0.06 0.70 0.22 -0.55 8.29 8.61 1f22A9 TYR 6 HA 0.07 0.13 0.79 -0.75 4.56 4.80 1f22A9 TYR 6 HB2 -0.00 -0.09 0.26 -0.04 3.06 3.19 1f22A9 TYR 6 HB3 0.00 0.03 0.10 -0.04 2.98 3.07 1f22A9 TYR 6 HD2 -0.02 0.04 0.09 -0.04 7.15 7.22 1f22A9 TYR 6 HE2 -0.48 0.03 -0.07 -0.04 6.85 6.29 1f22A9 GLU 7 H 0.08 0.30 0.02 -0.55 8.60 8.45 1f22A9 GLU 7 HA 0.07 0.03 0.64 -0.75 4.29 4.28 1f22A9 GLU 7 HB2 0.04 0.07 0.09 -0.04 2.09 2.25 1f22A9 GLU 7 HB3 0.03 0.00 0.06 -0.04 1.99 2.04 1f22A9 GLU 7 HG2 0.03 0.04 0.14 -0.04 2.34 2.51 1f22A9 GLU 7 HG3 0.05 -0.02 0.15 -0.04 2.34 2.48 1f22A9 ASN 8 H 0.11 0.35 0.06 -0.55 8.53 8.51 1f22A9 ASN 8 HA 0.06 0.07 0.33 -0.75 4.76 4.47 1f22A9 ASN 8 HB2 0.14 0.02 -0.34 -0.04 2.88 2.66 1f22A9 ASN 8 HB3 0.09 -0.16 0.04 -0.04 2.79 2.72 1f22A9 ASN 8 HD21 0.25 0.58 0.12 -0.04 7.03 7.93 1f22A9 ASN 8 HD22 0.09 -0.07 0.09 -0.04 7.74 7.81 1f22A9 LYS 9 H 0.03 0.02 0.13 -0.55 8.42 8.05 1f22A9 LYS 9 HA 0.03 0.23 0.61 -0.75 4.32 4.43 1f22A9 LYS 9 HB2 0.01 -0.06 0.10 -0.04 1.87 1.87 1f22A9 LYS 9 HB3 0.01 0.06 0.04 -0.04 1.79 1.86 1f22A9 LYS 9 HG2 0.02 -0.06 0.06 -0.04 1.46 1.43 1f22A9 LYS 9 HG3 0.01 0.02 0.02 -0.04 1.46 1.47 1f22A9 LYS 9 HD2 0.02 0.07 -0.25 -0.04 1.69 1.49 1f22A9 LYS 9 HD3 0.02 0.01 -0.03 -0.04 1.68 1.63 1f22A9 LYS 9 HE2 0.01 -0.01 -0.00 -0.04 2.99 2.94 1f22A9 LYS 9 HE3 0.01 0.02 0.02 -0.04 2.99 3.00 1f22A9 LYS 10 H 0.01 -0.06 0.01 -0.55 8.42 7.83 1f22A9 LYS 10 HA -0.02 0.11 0.48 -0.75 4.32 4.14 1f22A9 LYS 10 HB2 -0.07 0.04 0.06 -0.04 1.87 1.85 1f22A9 LYS 10 HB3 -0.04 -0.07 0.11 -0.04 1.79 1.75 1f22A9 LYS 10 HG2 -0.21 -0.03 -0.01 -0.04 1.46 1.17 1f22A9 LYS 10 HG3 -0.04 -0.09 0.01 -0.04 1.46 1.30 1f22A9 LYS 10 HD2 -1.04 -0.08 -0.10 -0.04 1.69 0.43 1f22A9 LYS 10 HD3 -0.20 0.17 -0.30 -0.04 1.68 1.30 1f22A9 LYS 10 HE2 -0.09 0.04 -0.28 -0.04 2.99 2.62 1f22A9 LYS 10 HE3 -0.16 -0.05 -0.07 -0.04 2.99 2.67 1f22A9 GLY 11 H 0.08 -0.06 -0.43 -0.55 8.43 7.48 1f22A9 GLY 11 HA2 0.07 0.07 0.30 -0.51 4.01 3.93 1f22A9 GLY 11 HA3 0.08 0.27 0.11 -0.51 4.01 3.96 1f22A9 ASN 12 H 0.09 0.20 0.07 -0.55 8.53 8.34 1f22A9 ASN 12 HA 0.12 -0.06 0.54 -0.75 4.76 4.60 1f22A9 ASN 12 HB2 0.06 0.03 0.11 -0.04 2.88 3.05 1f22A9 ASN 12 HB3 0.06 -0.01 -0.08 -0.04 2.79 2.72 1f22A9 ASN 12 HD21 0.03 0.04 0.00 -0.04 7.03 7.06 1f22A9 ASN 12 HD22 0.03 -0.01 -0.02 -0.04 7.74 7.70 1f22A9 VAL 13 H 0.14 0.57 0.32 -0.55 8.24 8.72 1f22A9 VAL 13 HA 0.04 0.31 0.88 -0.75 4.13 4.61 1f22A9 VAL 13 HB 0.20 -0.07 0.22 -0.04 2.12 2.43 1f22A9 VAL 13 HG13 0.06 0.01 -0.16 -0.04 0.97 0.83 1f22A9 VAL 13 HG23 -0.48 0.01 -0.20 -0.04 0.95 0.23 1f22A9 THR 14 H 0.08 0.33 0.18 -0.55 8.28 8.33 1f22A9 THR 14 HA 0.04 0.11 0.91 -0.75 4.39 4.70 1f22A9 THR 14 HB 0.03 -0.02 0.04 -0.04 4.32 4.33 1f22A9 THR 14 HG23 0.06 0.02 -0.01 -0.04 1.22 1.25 1f22A9 PHE 15 H -0.13 0.72 0.33 -0.55 8.34 8.71 1f22A9 PHE 15 HA -0.01 0.09 0.47 -0.75 4.62 4.41 1f22A9 PHE 15 HB2 -0.35 0.03 -0.06 -0.04 3.15 2.72 1f22A9 PHE 15 HB3 -0.13 0.14 -0.07 -0.04 3.06 2.95 1f22A9 PHE 15 HD2 -0.36 0.04 -0.27 -0.04 7.28 6.65 1f22A9 PHE 15 HE2 -1.10 -0.01 -0.18 -0.04 7.38 6.05 1f22A9 PHE 15 HZ -0.44 0.03 -0.11 -0.04 7.32 6.76 1f22A9 ASP 16 H 0.20 0.24 0.09 -0.55 8.40 8.39 1f22A9 ASP 16 HA 0.00 0.07 0.95 -0.75 4.63 4.89 1f22A9 ASP 16 HB2 0.16 0.08 0.21 -0.04 2.71 3.11 1f22A9 ASP 16 HB3 0.12 -0.21 0.13 -0.04 2.70 2.70 1f22A9 HIS 17 H 0.04 0.30 0.29 -0.55 8.41 8.49 1f22A9 HIS 17 HA 0.17 0.08 0.25 -0.75 4.63 4.37 1f22A9 HIS 17 HB2 -0.16 -0.02 -0.12 -0.04 3.26 2.92 1f22A9 HIS 17 HB3 -0.01 -0.02 -0.09 -0.04 3.20 3.04 1f22A9 HIS 17 HD2 0.17 0.02 -0.11 -0.04 6.97 7.01 1f22A9 HIS 17 HE1 0.13 0.01 -0.04 -0.04 7.75 7.80 1f22A9 LYS 18 H 0.12 0.55 0.11 -0.55 8.42 8.65 1f22A9 LYS 18 HA 0.07 0.12 0.36 -0.75 4.32 4.11 1f22A9 LYS 18 HB2 0.01 0.13 0.11 -0.04 1.87 2.07 1f22A9 LYS 18 HB3 0.02 0.03 0.26 -0.04 1.79 2.06 1f22A9 LYS 18 HG2 0.03 -0.01 -0.26 -0.04 1.46 1.19 1f22A9 LYS 18 HG3 0.01 0.06 0.02 -0.04 1.46 1.51 1f22A9 LYS 18 HD2 0.01 0.03 0.03 -0.04 1.69 1.73 1f22A9 LYS 18 HD3 0.05 -0.15 0.08 -0.04 1.68 1.62 1f22A9 LYS 18 HE2 0.03 -0.02 -0.09 -0.04 2.99 2.87 1f22A9 LYS 18 HE3 0.02 0.05 -0.04 -0.04 2.99 2.97 1f22A9 ALA 19 H 0.11 0.08 -0.26 -0.55 8.40 7.77 1f22A9 ALA 19 HA 0.04 0.06 0.40 -0.75 4.34 4.08 1f22A9 ALA 19 HB3 0.07 0.05 0.08 -0.04 1.41 1.57 1f22A9 HIS 20 H 0.33 0.58 -0.20 -0.55 8.41 8.58 1f22A9 HIS 20 HA 0.08 0.01 0.33 -0.75 4.63 4.30 1f22A9 HIS 20 HB2 0.17 0.09 0.09 -0.04 3.26 3.57 1f22A9 HIS 20 HB3 0.11 -0.05 -0.00 -0.04 3.20 3.22 1f22A9 HIS 20 HD2 0.10 0.01 -0.05 -0.04 6.97 6.99 1f22A9 HIS 20 HE1 0.15 -0.04 0.02 -0.04 7.75 7.84 1f22A9 ALA 21 H 0.18 0.25 -0.64 -0.55 8.40 7.64 1f22A9 ALA 21 HA 0.13 -0.00 0.43 -0.75 4.34 4.15 1f22A9 ALA 21 HB3 0.10 0.02 0.11 -0.04 1.41 1.59 1f22A9 GLU 22 H 0.06 0.69 0.16 -0.55 8.60 8.96 1f22A9 GLU 22 HA 0.03 0.06 0.24 -0.75 4.29 3.85 1f22A9 GLU 22 HB2 0.01 -0.02 0.04 -0.04 2.09 2.09 1f22A9 GLU 22 HB3 0.02 -0.03 0.10 -0.04 1.99 2.05 1f22A9 GLU 22 HG2 0.03 0.09 0.25 -0.04 2.34 2.66 1f22A9 GLU 22 HG3 0.01 0.01 -0.05 -0.04 2.34 2.27 1f22A9 LYS 23 H 0.01 0.56 0.02 -0.55 8.42 8.45 1f22A9 LYS 23 HA -0.01 0.02 0.44 -0.75 4.32 4.01 1f22A9 LYS 23 HB2 -0.07 0.02 -0.00 -0.04 1.87 1.77 1f22A9 LYS 23 HB3 -0.05 -0.03 -0.05 -0.04 1.79 1.62 1f22A9 LYS 23 HG2 -0.02 -0.05 0.11 -0.04 1.46 1.45 1f22A9 LYS 23 HG3 -0.08 -0.11 -0.07 -0.04 1.46 1.16 1f22A9 LYS 23 HD2 -0.02 0.04 0.01 -0.04 1.69 1.68 1f22A9 LYS 23 HD3 -0.02 -0.05 -0.01 -0.04 1.68 1.56 1f22A9 LYS 23 HE2 -0.06 -0.05 -0.03 -0.04 2.99 2.80 1f22A9 LYS 23 HE3 -0.06 0.04 -0.03 -0.04 2.99 2.89 1f22A9 LEU 24 H 0.02 0.15 -0.44 -0.55 8.37 7.55 1f22A9 LEU 24 HA 0.01 0.12 0.58 -0.75 4.35 4.31 1f22A9 LEU 24 HB2 0.07 0.07 0.10 -0.04 1.64 1.84 1f22A9 LEU 24 HB3 0.04 -0.07 0.03 -0.04 1.64 1.60 1f22A9 LEU 24 HG -0.03 -0.01 0.03 -0.04 1.64 1.60 1f22A9 LEU 24 HD13 0.07 -0.02 0.00 -0.04 0.93 0.95 1f22A9 LEU 24 HD23 -0.05 0.00 -0.20 -0.04 0.89 0.59 1f22A9 GLY 25 H 0.06 0.54 0.06 -0.55 8.43 8.54 1f22A9 GLY 25 HA2 0.04 0.10 0.34 -0.51 4.01 3.97 1f22A9 GLY 25 HA3 0.04 -0.04 0.71 -0.51 4.01 4.21 1f22A9 CYS 26 H 0.07 -0.04 0.03 -0.55 8.50 8.01 1f22A9 CYS 26 HA 0.15 0.05 0.41 -0.75 4.58 4.43 1f22A9 CYS 26 HB2 0.06 0.22 -0.02 -0.04 2.97 3.19 1f22A9 CYS 26 HB3 0.07 0.09 0.02 -0.04 2.97 3.11 1f22A9 ASP 27 H 0.07 0.09 0.16 -0.55 8.40 8.17 1f22A9 ASP 27 HA 0.06 0.19 0.28 -0.75 4.63 4.41 1f22A9 ASP 27 HB2 0.04 0.06 -0.03 -0.04 2.71 2.74 1f22A9 ASP 27 HB3 0.04 0.07 0.13 -0.04 2.70 2.90 1f22A9 ALA 28 H 0.06 -0.11 -0.41 -0.55 8.40 7.39 1f22A9 ALA 28 HA 0.04 0.06 0.27 -0.75 4.34 3.96 1f22A9 ALA 28 HB3 0.08 0.01 -0.07 -0.04 1.41 1.39 1f22A9 CYS 29 H 0.06 0.47 -0.31 -0.55 8.50 8.17 1f22A9 CYS 29 HA -0.07 0.14 0.79 -0.75 4.58 4.69 1f22A9 CYS 29 HB2 -0.17 0.02 -0.04 -0.04 2.97 2.74 1f22A9 CYS 29 HB3 -0.27 -0.08 -0.02 -0.04 2.97 2.56 1f22A9 HIS 30 H 0.15 0.62 0.09 -0.55 8.41 8.72 1f22A9 HIS 30 HA 0.03 0.12 0.72 -0.75 4.63 4.75 1f22A9 HIS 30 HB2 0.06 -0.00 -0.03 -0.04 3.26 3.24 1f22A9 HIS 30 HB3 0.04 0.04 -0.26 -0.04 3.20 2.98 1f22A9 HIS 30 HD2 0.13 0.03 -0.05 -0.04 6.97 7.04 1f22A9 HIS 30 HE1 0.12 -0.17 -0.13 -0.04 7.75 7.53 1f22A9 GLU 31 H 0.10 0.16 -0.02 -0.55 8.60 8.29 1f22A9 GLU 31 HA 0.06 0.10 0.48 -0.75 4.29 4.17 1f22A9 GLU 31 HB2 0.04 -0.11 0.11 -0.04 2.09 2.08 1f22A9 GLU 31 HB3 0.03 0.02 0.00 -0.04 1.99 2.00 1f22A9 GLU 31 HG2 0.04 0.10 -0.10 -0.04 2.34 2.34 1f22A9 GLU 31 HG3 0.04 0.03 -0.00 -0.04 2.34 2.37 1f22A9 GLY 32 H 0.05 0.04 -0.06 -0.55 8.43 7.92 1f22A9 GLY 32 HA2 0.02 0.20 0.68 -0.51 4.01 4.39 1f22A9 GLY 32 HA3 0.02 -0.05 0.31 -0.51 4.01 3.79 1f22A9 THR 33 H 0.02 0.08 0.09 -0.55 8.28 7.92 1f22A9 THR 33 HA -0.00 0.11 0.47 -0.75 4.39 4.22 1f22A9 THR 33 HB 0.01 0.01 0.10 -0.04 4.32 4.40 1f22A9 THR 33 HG23 0.03 0.01 0.05 -0.04 1.22 1.26 1f22A9 PRO 34 HA 0.01 0.11 0.34 -0.51 4.44 4.40 1f22A9 PRO 34 HB2 -0.56 -0.06 -0.04 -0.04 2.28 1.58 1f22A9 PRO 34 HB3 -0.58 0.11 0.01 -0.04 2.02 1.51 1f22A9 PRO 34 HG2 -0.11 -0.09 0.13 -0.04 2.03 1.92 1f22A9 PRO 34 HG3 -0.15 0.10 0.07 -0.04 2.03 2.01 1f22A9 PRO 34 HD2 -0.04 0.03 0.24 -0.04 3.68 3.87 1f22A9 PRO 34 HD3 -0.06 0.38 0.25 -0.04 3.65 4.18 1f22A9 ALA 35 H -0.02 0.12 -0.00 -0.55 8.40 7.96 1f22A9 ALA 35 HA 0.03 -0.01 0.25 -0.75 4.34 3.85 1f22A9 ALA 35 HB3 0.04 0.03 -0.06 -0.04 1.41 1.37 1f22A9 LYS 36 H 0.13 -0.03 -0.40 -0.55 8.42 7.56 1f22A9 LYS 36 HA 0.26 -0.05 0.28 -0.75 4.32 4.07 1f22A9 LYS 36 HB2 0.12 -0.22 0.14 -0.04 1.87 1.87 1f22A9 LYS 36 HB3 0.13 0.00 0.07 -0.04 1.79 1.95 1f22A9 LYS 36 HG2 0.07 -0.04 -0.30 -0.04 1.46 1.15 1f22A9 LYS 36 HG3 0.07 0.15 0.10 -0.04 1.46 1.74 1f22A9 LYS 36 HD2 0.08 -0.02 -0.01 -0.04 1.69 1.69 1f22A9 LYS 36 HD3 0.05 0.02 -0.03 -0.04 1.68 1.68 1f22A9 LYS 36 HE2 0.05 0.04 -0.04 -0.04 2.99 3.00 1f22A9 LYS 36 HE3 0.07 -0.15 -0.01 -0.04 2.99 2.86 1f22A9 ILE 37 H 0.11 0.02 0.11 -0.55 8.25 7.94 1f22A9 ILE 37 HA 0.02 0.30 0.84 -0.75 4.18 4.58 1f22A9 ILE 37 HB -0.08 -0.10 -0.05 -0.04 1.89 1.61 1f22A9 ILE 37 HG12 -0.07 0.20 -0.28 -0.04 1.49 1.30 1f22A9 ILE 37 HG13 -0.07 -0.13 -0.04 -0.04 1.21 0.93 1f22A9 ILE 37 HG23 -0.06 0.03 0.09 -0.04 0.93 0.95 1f22A9 ILE 37 HD13 -0.53 0.05 -0.11 -0.04 0.88 0.25 1f22A9 ALA 38 H 0.08 -0.01 0.05 -0.55 8.40 7.97 1f22A9 ALA 38 HA 0.09 0.03 0.36 -0.75 4.34 4.07 1f22A9 ALA 38 HB3 0.01 0.05 -0.04 -0.04 1.41 1.38 1f22A9 ILE 39 H -0.07 0.66 -0.24 -0.55 8.25 8.05 1f22A9 ILE 39 HA -0.19 -0.07 0.40 -0.75 4.18 3.57 1f22A9 ILE 39 HB -0.33 0.10 -0.10 -0.04 1.89 1.52 1f22A9 ILE 39 HG12 -0.13 -0.03 -0.23 -0.04 1.49 1.06 1f22A9 ILE 39 HG13 -0.22 0.02 -0.11 -0.04 1.21 0.86 1f22A9 ILE 39 HG23 -0.62 -0.03 -0.08 -0.04 0.93 0.16 1f22A9 ILE 39 HD13 -0.18 0.00 -0.01 -0.04 0.88 0.66 1f22A9 ASP 40 H -0.17 0.07 0.16 -0.55 8.40 7.90 1f22A9 ASP 40 HA -0.22 0.28 0.79 -0.75 4.63 4.73 1f22A9 ASP 40 HB2 -0.11 -0.02 0.18 -0.04 2.71 2.72 1f22A9 ASP 40 HB3 -0.09 0.14 0.01 -0.04 2.70 2.72 1f22A9 LYS 41 H -0.18 0.25 0.12 -0.55 8.42 8.06 1f22A9 LYS 41 HA -0.38 0.07 0.35 -0.75 4.32 3.60 1f22A9 LYS 41 HB2 -0.32 0.10 0.01 -0.04 1.87 1.62 1f22A9 LYS 41 HB3 -0.29 0.04 0.12 -0.04 1.79 1.63 1f22A9 LYS 41 HG2 -0.12 -0.07 0.16 -0.04 1.46 1.39 1f22A9 LYS 41 HG3 -0.11 0.03 0.05 -0.04 1.46 1.40 1f22A9 LYS 41 HD2 -0.08 0.06 0.02 -0.04 1.69 1.65 1f22A9 LYS 41 HD3 -0.12 0.01 0.04 -0.04 1.68 1.56 1f22A9 LYS 41 HE2 -0.07 -0.04 0.06 -0.04 2.99 2.90 1f22A9 LYS 41 HE3 -0.05 0.04 0.03 -0.04 2.99 2.97 1f22A9 LYS 42 H -0.12 0.07 -0.17 -0.55 8.42 7.65 1f22A9 LYS 42 HA -0.05 0.13 0.34 -0.75 4.32 3.98 1f22A9 LYS 42 HB2 -0.06 -0.09 0.03 -0.04 1.87 1.71 1f22A9 LYS 42 HB3 -0.04 0.10 -0.02 -0.04 1.79 1.79 1f22A9 LYS 42 HG2 -0.04 0.07 0.03 -0.04 1.46 1.47 1f22A9 LYS 42 HG3 -0.06 -0.11 0.06 -0.04 1.46 1.31 1f22A9 LYS 42 HD2 -0.04 -0.01 0.00 -0.04 1.69 1.59 1f22A9 LYS 42 HD3 -0.03 0.06 -0.00 -0.04 1.68 1.67 1f22A9 LYS 42 HE2 -0.03 0.05 0.00 -0.04 2.99 2.97 1f22A9 LYS 42 HE3 -0.03 0.03 0.01 -0.04 2.99 2.95 1f22A9 SER 43 H -0.11 -0.03 -0.30 -0.55 8.46 7.48 1f22A9 SER 43 HA -0.07 0.15 0.33 -0.75 4.49 4.15 1f22A9 SER 43 HB2 -0.15 -0.13 0.21 -0.04 3.95 3.83 1f22A9 SER 43 HB3 -0.10 0.14 0.05 -0.04 3.93 3.98 1f22A9 ALA 44 H -0.18 0.61 0.05 -0.55 8.40 8.33 1f22A9 ALA 44 HA -0.17 -0.19 0.34 -0.75 4.34 3.56 1f22A9 ALA 44 HB3 -0.22 0.01 -0.05 -0.04 1.41 1.10 1f22A9 HIS 45 H 0.00 0.60 -0.13 -0.55 8.41 8.33 1f22A9 HIS 45 HA -0.06 -0.00 0.42 -0.75 4.63 4.24 1f22A9 HIS 45 HB2 -0.04 0.18 0.04 -0.04 3.26 3.39 1f22A9 HIS 45 HB3 -0.03 0.03 0.03 -0.04 3.20 3.19 1f22A9 HIS 45 HD2 -0.05 -0.10 -0.16 -0.04 6.97 6.62 1f22A9 HIS 45 HE1 0.02 -0.00 -0.01 -0.04 7.75 7.71 1f22A9 LYS 46 H 0.00 0.26 -0.47 -0.55 8.42 7.66 1f22A9 LYS 46 HA 0.01 0.09 0.61 -0.75 4.32 4.27 1f22A9 LYS 46 HB2 -0.00 -0.03 0.14 -0.04 1.87 1.93 1f22A9 LYS 46 HB3 -0.02 0.04 0.28 -0.04 1.79 2.04 1f22A9 LYS 46 HG2 -0.01 0.01 -0.06 -0.04 1.46 1.36 1f22A9 LYS 46 HG3 -0.01 -0.06 0.02 -0.04 1.46 1.36 1f22A9 LYS 46 HD2 -0.02 -0.04 -0.00 -0.04 1.69 1.58 1f22A9 LYS 46 HD3 -0.02 0.04 -0.06 -0.04 1.68 1.60 1f22A9 LYS 46 HE2 -0.01 -0.04 -0.02 -0.04 2.99 2.88 1f22A9 LYS 46 HE3 -0.02 -0.01 -0.02 -0.04 2.99 2.90 1f22A9 ASP 47 H -0.03 0.47 0.01 -0.55 8.40 8.29 1f22A9 ASP 47 HA -0.03 0.08 0.46 -0.75 4.63 4.39 1f22A9 ASP 47 HB2 -0.02 -0.04 0.05 -0.04 2.71 2.65 1f22A9 ASP 47 HB3 -0.02 0.00 0.10 -0.04 2.70 2.74 1f22A9 ALA 48 H -0.06 0.18 -0.30 -0.55 8.40 7.67 1f22A9 ALA 48 HA -0.07 0.22 0.23 -0.75 4.34 3.97 1f22A9 ALA 48 HB3 -0.13 -0.00 -0.02 -0.04 1.41 1.22 1f22A9 CYS 49 H -0.16 0.13 0.16 -0.55 8.50 8.08 1f22A9 CYS 49 HA -0.28 0.12 0.43 -0.75 4.58 4.09 1f22A9 CYS 49 HB2 -0.21 0.03 0.09 -0.04 2.97 2.84 1f22A9 CYS 49 HB3 -0.43 0.05 0.04 -0.04 2.97 2.59 1f22A9 LYS 50 H -0.10 0.60 0.06 -0.55 8.42 8.42 1f22A9 LYS 50 HA -0.06 0.05 0.08 -0.75 4.32 3.63 1f22A9 LYS 50 HB2 -0.06 -0.10 0.05 -0.04 1.87 1.73 1f22A9 LYS 50 HB3 -0.05 0.24 0.15 -0.04 1.79 2.10 1f22A9 LYS 50 HG2 -0.09 0.08 0.10 -0.04 1.46 1.51 1f22A9 LYS 50 HG3 -0.09 -0.07 -0.03 -0.04 1.46 1.24 1f22A9 LYS 50 HD2 -0.32 -0.11 -0.04 -0.04 1.69 1.19 1f22A9 LYS 50 HD3 -0.34 0.13 0.11 -0.04 1.68 1.53 1f22A9 LYS 50 HE2 -0.26 0.07 0.01 -0.04 2.99 2.76 1f22A9 LYS 50 HE3 -0.20 -0.06 -0.04 -0.04 2.99 2.65 1f22A9 THR 51 H -0.03 0.35 -0.61 -0.55 8.28 7.44 1f22A9 THR 51 HA 0.00 0.17 0.61 -0.75 4.39 4.41 1f22A9 THR 51 HB -0.02 0.18 -0.19 -0.04 4.32 4.26 1f22A9 THR 51 HG23 -0.01 0.02 -0.10 -0.04 1.22 1.08 1f22A9 CYS 52 H -0.00 0.33 0.06 -0.55 8.50 8.34 1f22A9 CYS 52 HA 0.04 0.06 0.29 -0.75 4.58 4.23 1f22A9 CYS 52 HB2 0.02 0.13 0.20 -0.04 2.97 3.28 1f22A9 CYS 52 HB3 0.08 -0.01 0.17 -0.04 2.97 3.17 1f22A9 HIS 53 H 0.14 0.49 0.06 -0.55 8.41 8.55 1f22A9 HIS 53 HA 0.02 0.01 0.49 -0.75 4.63 4.40 1f22A9 HIS 53 HB2 0.00 0.02 0.04 -0.04 3.26 3.29 1f22A9 HIS 53 HB3 0.01 0.10 0.02 -0.04 3.20 3.29 1f22A9 HIS 53 HD2 0.07 -0.02 -0.07 -0.04 6.97 6.90 1f22A9 HIS 53 HE1 0.08 0.07 -0.01 -0.04 7.75 7.85 1f22A9 LYS 54 H 0.08 0.33 -0.48 -0.55 8.42 7.79 1f22A9 LYS 54 HA 0.03 0.12 0.25 -0.75 4.32 3.97 1f22A9 LYS 54 HB2 0.02 0.16 0.09 -0.04 1.87 2.10 1f22A9 LYS 54 HB3 0.01 -0.05 0.06 -0.04 1.79 1.78 1f22A9 LYS 54 HG2 0.02 -0.01 -0.00 -0.04 1.46 1.42 1f22A9 LYS 54 HG3 0.03 -0.12 -0.14 -0.04 1.46 1.19 1f22A9 LYS 54 HD2 0.00 0.01 0.08 -0.04 1.69 1.74 1f22A9 LYS 54 HD3 0.00 -0.05 0.03 -0.04 1.68 1.62 1f22A9 LYS 54 HE2 -0.01 -0.08 0.03 -0.04 2.99 2.89 1f22A9 LYS 54 HE3 -0.01 -0.06 -0.02 -0.04 2.99 2.86 1f22A9 SER 55 H 0.04 0.28 -0.49 -0.55 8.46 7.75 1f22A9 SER 55 HA 0.01 0.05 0.49 -0.75 4.49 4.28 1f22A9 SER 55 HB2 0.02 0.13 0.09 -0.04 3.95 4.16 1f22A9 SER 55 HB3 0.01 -0.06 0.17 -0.04 3.93 4.01 1f22A9 ASN 56 H 0.00 0.41 -0.72 -0.55 8.53 7.67 1f22A9 ASN 56 HA -0.02 0.00 0.44 -0.75 4.76 4.43 1f22A9 ASN 56 HB2 -0.06 -0.09 0.00 -0.04 2.88 2.69 1f22A9 ASN 56 HB3 -0.03 0.11 0.10 -0.04 2.79 2.93 1f22A9 ASN 56 HD21 0.00 0.12 -0.46 -0.04 7.03 6.65 1f22A9 ASN 56 HD22 0.04 0.32 -0.03 -0.04 7.74 8.03 1f22A9 ASN 57 H -0.07 0.43 0.23 -0.55 8.53 8.58 1f22A9 ASN 57 HA -0.05 0.05 0.62 -0.75 4.76 4.63 1f22A9 ASN 57 HB2 -0.21 -0.02 0.07 -0.04 2.88 2.68 1f22A9 ASN 57 HB3 -0.22 -0.04 0.13 -0.04 2.79 2.62 1f22A9 ASN 57 HD21 -0.14 -0.01 -0.00 -0.04 7.03 6.83 1f22A9 ASN 57 HD22 -0.04 -0.00 -0.02 -0.04 7.74 7.64 1f22A9 GLY 58 H -0.01 0.13 0.09 -0.55 8.43 8.09 1f22A9 GLY 58 HA2 0.01 0.18 0.61 -0.51 4.01 4.30 1f22A9 GLY 58 HA3 0.00 -0.01 0.34 -0.51 4.01 3.84 1f22A9 PRO 59 HA 0.02 0.06 0.53 -0.51 4.44 4.54 1f22A9 PRO 59 HB2 0.02 -0.05 0.02 -0.04 2.28 2.23 1f22A9 PRO 59 HB3 0.05 -0.06 0.08 -0.04 2.02 2.05 1f22A9 PRO 59 HG2 0.02 0.05 -0.05 -0.04 2.03 2.01 1f22A9 PRO 59 HG3 0.07 -0.02 -0.06 -0.04 2.03 1.98 1f22A9 PRO 59 HD2 0.04 0.22 0.19 -0.04 3.68 4.08 1f22A9 PRO 59 HD3 0.05 0.09 -0.28 -0.04 3.65 3.47 1f22A9 THR 60 H 0.01 0.05 0.08 -0.55 8.28 7.88 1f22A9 THR 60 HA -0.00 0.15 0.67 -0.75 4.39 4.45 1f22A9 THR 60 HB 0.00 -0.03 -0.08 -0.04 4.32 4.17 1f22A9 THR 60 HG23 0.00 -0.01 -0.07 -0.04 1.22 1.10 1f22A9 LYS 61 H 0.01 0.16 0.05 -0.55 8.42 8.09 1f22A9 LYS 61 HA -0.00 0.19 0.77 -0.75 4.32 4.53 1f22A9 LYS 61 HB2 0.01 0.00 0.18 -0.04 1.87 2.02 1f22A9 LYS 61 HB3 0.00 0.01 0.15 -0.04 1.79 1.91 1f22A9 LYS 61 HG2 0.00 -0.05 -0.18 -0.04 1.46 1.20 1f22A9 LYS 61 HG3 0.00 0.01 0.01 -0.04 1.46 1.44 1f22A9 LYS 61 HD2 -0.00 -0.03 0.04 -0.04 1.69 1.66 1f22A9 LYS 61 HD3 -0.00 0.20 0.05 -0.04 1.68 1.88 1f22A9 LYS 61 HE2 -0.00 0.01 -0.07 -0.04 2.99 2.89 1f22A9 LYS 61 HE3 -0.00 -0.02 -0.01 -0.04 2.99 2.91 1f22A9 CYS 62 H 0.00 0.24 -0.30 -0.55 8.50 7.90 1f22A9 CYS 62 HA 0.03 0.06 0.26 -0.75 4.58 4.17 1f22A9 CYS 62 HB2 0.02 0.18 0.04 -0.04 2.97 3.17 1f22A9 CYS 62 HB3 0.05 -0.03 0.13 -0.04 2.97 3.08 1f22A9 GLY 63 H 0.08 0.15 0.16 -0.55 8.43 8.28 1f22A9 GLY 63 HA2 0.07 0.11 0.43 -0.51 4.01 4.10 1f22A9 GLY 63 HA3 0.05 0.15 0.18 -0.51 4.01 3.88 1f22A9 GLY 64 H 0.07 0.60 -0.12 -0.55 8.43 8.42 1f22A9 GLY 64 HA2 0.07 0.06 0.20 -0.51 4.01 3.83 1f22A9 GLY 64 HA3 0.10 0.02 0.19 -0.51 4.01 3.82 1f22A9 CYS 65 H 0.10 -0.08 -0.70 -0.55 8.50 7.27 1f22A9 CYS 65 HA 0.08 0.20 0.82 -0.75 4.58 4.93 1f22A9 CYS 65 HB2 -0.12 -0.10 -0.03 -0.04 2.97 2.68 1f22A9 CYS 65 HB3 -0.08 0.01 -0.04 -0.04 2.97 2.82 1f22A9 HIS 66 H 0.12 -0.09 -0.02 -0.55 8.41 7.88 1f22A9 HIS 66 HA 0.07 0.20 0.41 -0.75 4.63 4.55 1f22A9 HIS 66 HB2 0.05 -0.20 0.06 -0.04 3.26 3.13 1f22A9 HIS 66 HB3 0.05 0.36 -0.23 -0.04 3.20 3.33 1f22A9 HIS 66 HD2 0.06 -0.11 -0.02 -0.04 6.97 6.86 1f22A9 HIS 66 HE1 0.02 -0.09 -0.02 -0.04 7.75 7.61 1f22A9 ILE 67 H 0.11 0.72 0.23 -0.55 8.25 8.76 1f22A9 ILE 67 HA 0.07 0.08 0.59 -0.75 4.18 4.17 1f22A9 ILE 67 HB 0.06 -0.02 0.23 -0.04 1.89 2.12 1f22A9 ILE 67 HG12 0.07 0.06 0.15 -0.04 1.49 1.73 1f22A9 ILE 67 HG13 0.05 -0.07 0.04 -0.04 1.21 1.18 1f22A9 ILE 67 HG23 0.04 -0.01 0.02 -0.04 0.93 0.93 1f22A9 ILE 67 HD13 0.06 0.01 -0.12 -0.04 0.88 0.78 1f22A9 LYS 68 H 0.09 0.56 -0.07 -0.55 8.42 8.45 1f22A9 LYS 68 HA 0.04 0.04 0.16 -0.75 4.32 3.80 1f22A9 LYS 68 HB2 0.03 0.00 -0.09 -0.04 1.87 1.77 1f22A9 LYS 68 HB3 0.04 0.10 0.34 -0.04 1.79 2.23 1f22A9 LYS 68 HG2 0.02 0.01 0.05 -0.04 1.46 1.50 1f22A9 LYS 68 HG3 0.01 0.00 0.06 -0.04 1.46 1.50 1f22A9 LYS 68 HD2 0.02 -0.02 0.03 -0.04 1.69 1.68 1f22A9 LYS 68 HD3 0.02 -0.00 -0.00 -0.04 1.68 1.66 1f22A9 LYS 68 HE2 0.01 0.00 0.02 -0.04 2.99 2.98 1f22A9 LYS 68 HE3 0.01 -0.00 0.02 -0.04 2.99 2.98