============================================================================= 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 5.429 -0.355 2.079 -99.200 -91.000 PHE 15 1.000 5.741 0.133 -1.660 -99.200 -91.000 HIS 17 0.900 5.696 4.935 -6.515 -99.200 -91.000 HIS 20 0.900 -0.820 -0.319 -5.892 -99.200 -91.000 HIS 30 0.900 2.939 10.065 -3.357 -99.200 -91.000 HIS 45 0.900 -1.499 -4.255 9.394 -99.200 -91.000 HIS 53 0.900 -4.727 -3.528 -1.291 -99.200 -91.000 HIS 66 0.900 2.627 -8.426 5.961 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1f22A12 ALA 1 HA -0.36 -0.05 0.18 -0.75 4.34 3.35 1f22A12 ALA 1 HB3 -0.15 0.01 0.05 -0.04 1.41 1.28 1f22A12 ASP 2 H 0.09 0.13 0.04 -0.55 8.40 8.11 1f22A12 ASP 2 HA 0.12 -0.09 0.47 -0.75 4.63 4.38 1f22A12 ASP 2 HB2 0.01 0.02 0.00 -0.04 2.71 2.70 1f22A12 ASP 2 HB3 -0.04 0.13 0.10 -0.04 2.70 2.84 1f22A12 VAL 3 H -0.11 0.65 0.53 -0.55 8.24 8.76 1f22A12 VAL 3 HA -0.20 0.02 0.82 -0.75 4.13 4.01 1f22A12 VAL 3 HB -0.11 0.03 0.08 -0.04 2.12 2.07 1f22A12 VAL 3 HG13 -0.03 -0.04 -0.02 -0.04 0.97 0.84 1f22A12 VAL 3 HG23 -0.07 0.00 0.08 -0.04 0.95 0.92 1f22A12 VAL 4 H -0.73 0.51 0.34 -0.55 8.24 7.81 1f22A12 VAL 4 HA -0.31 0.15 0.71 -0.75 4.13 3.92 1f22A12 VAL 4 HB -1.48 -0.04 0.01 -0.04 2.12 0.57 1f22A12 VAL 4 HG13 -0.15 -0.03 -0.02 -0.04 0.97 0.74 1f22A12 VAL 4 HG23 -0.29 0.04 -0.09 -0.04 0.95 0.57 1f22A12 THR 5 H -0.17 0.28 0.20 -0.55 8.28 8.05 1f22A12 THR 5 HA -0.00 0.31 0.46 -0.75 4.39 4.40 1f22A12 THR 5 HB -0.01 0.03 -0.08 -0.04 4.32 4.23 1f22A12 THR 5 HG23 -0.02 0.01 -0.03 -0.04 1.22 1.14 1f22A12 TYR 6 H 0.03 0.71 0.11 -0.55 8.29 8.59 1f22A12 TYR 6 HA 0.11 0.13 0.70 -0.75 4.56 4.74 1f22A12 TYR 6 HB2 0.02 -0.06 0.14 -0.04 3.06 3.12 1f22A12 TYR 6 HB3 0.01 0.01 0.07 -0.04 2.98 3.03 1f22A12 TYR 6 HD2 -0.04 0.04 0.01 -0.04 7.15 7.12 1f22A12 TYR 6 HE2 -0.55 -0.06 -0.06 -0.04 6.85 6.14 1f22A12 GLU 7 H 0.10 0.37 0.03 -0.55 8.60 8.55 1f22A12 GLU 7 HA 0.08 -0.07 0.49 -0.75 4.29 4.04 1f22A12 GLU 7 HB2 0.04 0.03 0.04 -0.04 2.09 2.16 1f22A12 GLU 7 HB3 0.04 0.03 0.09 -0.04 1.99 2.12 1f22A12 GLU 7 HG2 0.05 0.06 0.17 -0.04 2.34 2.58 1f22A12 GLU 7 HG3 0.05 -0.02 0.09 -0.04 2.34 2.42 1f22A12 ASN 8 H 0.08 0.18 0.31 -0.55 8.53 8.56 1f22A12 ASN 8 HA 0.05 0.17 0.64 -0.75 4.76 4.87 1f22A12 ASN 8 HB2 0.06 -0.07 0.10 -0.04 2.88 2.93 1f22A12 ASN 8 HB3 0.11 0.20 -0.42 -0.04 2.79 2.63 1f22A12 ASN 8 HD21 0.20 0.51 -0.24 -0.04 7.03 7.46 1f22A12 ASN 8 HD22 0.33 0.42 -0.59 -0.04 7.74 7.86 1f22A12 LYS 9 H 0.02 0.19 0.16 -0.55 8.42 8.23 1f22A12 LYS 9 HA 0.02 0.14 0.19 -0.75 4.32 3.91 1f22A12 LYS 9 HB2 0.00 -0.01 0.13 -0.04 1.87 1.95 1f22A12 LYS 9 HB3 -0.01 0.02 0.02 -0.04 1.79 1.77 1f22A12 LYS 9 HG2 -0.01 0.02 0.01 -0.04 1.46 1.44 1f22A12 LYS 9 HG3 -0.00 0.06 0.04 -0.04 1.46 1.51 1f22A12 LYS 9 HD2 0.00 0.04 0.01 -0.04 1.69 1.70 1f22A12 LYS 9 HD3 0.01 -0.01 0.01 -0.04 1.68 1.65 1f22A12 LYS 9 HE2 0.01 -0.06 0.00 -0.04 2.99 2.90 1f22A12 LYS 9 HE3 0.00 0.02 0.01 -0.04 2.99 2.98 1f22A12 LYS 10 H -0.01 -0.05 -0.22 -0.55 8.42 7.58 1f22A12 LYS 10 HA -0.07 0.14 0.50 -0.75 4.32 4.14 1f22A12 LYS 10 HB2 -0.31 -0.01 -0.00 -0.04 1.87 1.50 1f22A12 LYS 10 HB3 -0.36 0.04 -0.01 -0.04 1.79 1.41 1f22A12 LYS 10 HG2 -0.12 -0.12 0.04 -0.04 1.46 1.21 1f22A12 LYS 10 HG3 -0.45 -0.00 -0.00 -0.04 1.46 0.96 1f22A12 LYS 10 HD2 -0.12 -0.01 -0.00 -0.04 1.69 1.52 1f22A12 LYS 10 HD3 -0.22 0.02 0.00 -0.04 1.68 1.43 1f22A12 LYS 10 HE2 -0.09 0.07 0.02 -0.04 2.99 2.95 1f22A12 LYS 10 HE3 -0.07 -0.06 -0.11 -0.04 2.99 2.72 1f22A12 GLY 11 H 0.09 -0.08 -0.16 -0.55 8.43 7.74 1f22A12 GLY 11 HA2 0.06 0.09 0.17 -0.51 4.01 3.81 1f22A12 GLY 11 HA3 0.07 0.14 0.49 -0.51 4.01 4.20 1f22A12 ASN 12 H 0.11 0.37 0.17 -0.55 8.53 8.63 1f22A12 ASN 12 HA 0.13 0.02 0.41 -0.75 4.76 4.57 1f22A12 ASN 12 HB2 0.08 0.17 -0.31 -0.04 2.88 2.78 1f22A12 ASN 12 HB3 0.08 -0.10 0.05 -0.04 2.79 2.78 1f22A12 ASN 12 HD21 0.07 0.14 0.17 -0.04 7.03 7.37 1f22A12 ASN 12 HD22 0.05 0.06 0.05 -0.04 7.74 7.86 1f22A12 VAL 13 H 0.14 0.07 -0.12 -0.55 8.24 7.78 1f22A12 VAL 13 HA 0.07 0.27 0.08 -0.75 4.13 3.79 1f22A12 VAL 13 HB 0.27 -0.09 0.08 -0.04 2.12 2.34 1f22A12 VAL 13 HG13 0.11 0.02 -0.21 -0.04 0.97 0.85 1f22A12 VAL 13 HG23 -0.33 -0.02 -0.13 -0.04 0.95 0.42 1f22A12 THR 14 H 0.09 0.25 0.13 -0.55 8.28 8.19 1f22A12 THR 14 HA 0.04 0.14 0.82 -0.75 4.39 4.64 1f22A12 THR 14 HB 0.07 0.04 0.06 -0.04 4.32 4.45 1f22A12 THR 14 HG23 -0.01 -0.01 -0.06 -0.04 1.22 1.10 1f22A12 PHE 15 H -0.08 0.75 0.37 -0.55 8.34 8.83 1f22A12 PHE 15 HA 0.05 0.09 0.46 -0.75 4.62 4.47 1f22A12 PHE 15 HB2 -0.11 0.01 -0.06 -0.04 3.15 2.94 1f22A12 PHE 15 HB3 0.02 0.09 -0.07 -0.04 3.06 3.06 1f22A12 PHE 15 HD2 -0.27 0.05 -0.19 -0.04 7.28 6.83 1f22A12 PHE 15 HE2 -0.75 -0.02 -0.21 -0.04 7.38 6.36 1f22A12 PHE 15 HZ -0.33 0.00 -0.09 -0.04 7.32 6.86 1f22A12 ASP 16 H 0.25 0.23 0.04 -0.55 8.40 8.37 1f22A12 ASP 16 HA 0.01 0.15 0.93 -0.75 4.63 4.97 1f22A12 ASP 16 HB2 0.08 0.07 0.12 -0.04 2.71 2.95 1f22A12 ASP 16 HB3 0.18 0.01 0.22 -0.04 2.70 3.08 1f22A12 HIS 17 H 0.02 0.41 0.16 -0.55 8.41 8.45 1f22A12 HIS 17 HA 0.13 0.05 0.30 -0.75 4.63 4.34 1f22A12 HIS 17 HB2 -0.13 0.08 -0.13 -0.04 3.26 3.04 1f22A12 HIS 17 HB3 -0.07 -0.04 -0.17 -0.04 3.20 2.88 1f22A12 HIS 17 HD2 0.24 -0.04 -0.06 -0.04 6.97 7.07 1f22A12 HIS 17 HE1 0.07 0.03 -0.02 -0.04 7.75 7.78 1f22A12 LYS 18 H 0.12 0.66 0.15 -0.55 8.42 8.80 1f22A12 LYS 18 HA 0.02 0.08 0.43 -0.75 4.32 4.09 1f22A12 LYS 18 HB2 0.07 -0.03 0.19 -0.04 1.87 2.06 1f22A12 LYS 18 HB3 0.05 0.05 0.16 -0.04 1.79 2.00 1f22A12 LYS 18 HG2 0.02 0.01 -0.21 -0.04 1.46 1.25 1f22A12 LYS 18 HG3 0.03 0.01 -0.01 -0.04 1.46 1.45 1f22A12 LYS 18 HD2 0.03 0.00 0.03 -0.04 1.69 1.71 1f22A12 LYS 18 HD3 0.02 -0.01 0.01 -0.04 1.68 1.66 1f22A12 LYS 18 HE2 0.01 0.02 -0.01 -0.04 2.99 2.97 1f22A12 LYS 18 HE3 0.01 0.00 -0.03 -0.04 2.99 2.93 1f22A12 ALA 19 H 0.06 0.09 -0.23 -0.55 8.40 7.77 1f22A12 ALA 19 HA 0.02 0.06 0.38 -0.75 4.34 4.04 1f22A12 ALA 19 HB3 0.04 0.04 0.08 -0.04 1.41 1.53 1f22A12 HIS 20 H 0.25 0.59 -0.12 -0.55 8.41 8.58 1f22A12 HIS 20 HA 0.02 0.01 0.32 -0.75 4.63 4.22 1f22A12 HIS 20 HB2 0.02 0.11 0.12 -0.04 3.26 3.47 1f22A12 HIS 20 HB3 0.02 -0.04 -0.02 -0.04 3.20 3.11 1f22A12 HIS 20 HD2 0.09 0.02 -0.03 -0.04 6.97 7.00 1f22A12 HIS 20 HE1 0.15 -0.06 0.01 -0.04 7.75 7.81 1f22A12 ALA 21 H 0.02 0.44 -0.47 -0.55 8.40 7.83 1f22A12 ALA 21 HA -0.00 -0.10 0.21 -0.75 4.34 3.70 1f22A12 ALA 21 HB3 -0.09 0.03 0.12 -0.04 1.41 1.42 1f22A12 GLU 22 H 0.01 0.62 0.08 -0.55 8.60 8.76 1f22A12 GLU 22 HA 0.01 0.08 0.38 -0.75 4.29 4.01 1f22A12 GLU 22 HB2 0.00 -0.02 0.06 -0.04 2.09 2.09 1f22A12 GLU 22 HB3 0.01 -0.05 0.09 -0.04 1.99 2.00 1f22A12 GLU 22 HG2 0.01 0.14 0.17 -0.04 2.34 2.61 1f22A12 GLU 22 HG3 -0.00 -0.00 -0.03 -0.04 2.34 2.27 1f22A12 LYS 23 H -0.00 0.59 0.01 -0.55 8.42 8.46 1f22A12 LYS 23 HA -0.01 -0.00 0.44 -0.75 4.32 3.99 1f22A12 LYS 23 HB2 -0.04 0.01 0.05 -0.04 1.87 1.84 1f22A12 LYS 23 HB3 -0.05 -0.04 -0.04 -0.04 1.79 1.62 1f22A12 LYS 23 HG2 -0.02 -0.05 0.09 -0.04 1.46 1.43 1f22A12 LYS 23 HG3 -0.06 -0.14 -0.15 -0.04 1.46 1.06 1f22A12 LYS 23 HD2 -0.03 0.04 0.01 -0.04 1.69 1.67 1f22A12 LYS 23 HD3 -0.03 -0.04 -0.01 -0.04 1.68 1.56 1f22A12 LYS 23 HE2 -0.06 -0.06 -0.04 -0.04 2.99 2.78 1f22A12 LYS 23 HE3 -0.09 0.02 -0.05 -0.04 2.99 2.82 1f22A12 LEU 24 H 0.01 0.50 -0.18 -0.55 8.37 8.16 1f22A12 LEU 24 HA 0.01 0.09 0.60 -0.75 4.35 4.29 1f22A12 LEU 24 HB2 0.04 0.02 0.08 -0.04 1.64 1.74 1f22A12 LEU 24 HB3 0.03 -0.11 0.01 -0.04 1.64 1.53 1f22A12 LEU 24 HG 0.00 -0.00 0.04 -0.04 1.64 1.64 1f22A12 LEU 24 HD13 0.14 -0.03 -0.03 -0.04 0.93 0.96 1f22A12 LEU 24 HD23 0.00 0.00 -0.07 -0.04 0.89 0.78 1f22A12 GLY 25 H 0.02 0.60 0.06 -0.55 8.43 8.57 1f22A12 GLY 25 HA2 0.01 0.11 0.33 -0.51 4.01 3.95 1f22A12 GLY 25 HA3 0.02 -0.02 0.75 -0.51 4.01 4.25 1f22A12 CYS 26 H 0.04 -0.00 -0.01 -0.55 8.50 7.98 1f22A12 CYS 26 HA 0.08 0.05 0.41 -0.75 4.58 4.37 1f22A12 CYS 26 HB2 0.04 0.21 -0.20 -0.04 2.97 2.98 1f22A12 CYS 26 HB3 0.05 0.05 -0.04 -0.04 2.97 2.98 1f22A12 ASP 27 H 0.04 0.20 0.10 -0.55 8.40 8.19 1f22A12 ASP 27 HA 0.05 0.20 0.11 -0.75 4.63 4.23 1f22A12 ASP 27 HB2 0.03 0.03 0.01 -0.04 2.71 2.73 1f22A12 ASP 27 HB3 0.03 0.07 0.00 -0.04 2.70 2.76 1f22A12 ALA 28 H 0.03 -0.07 -0.39 -0.55 8.40 7.43 1f22A12 ALA 28 HA 0.02 0.08 0.28 -0.75 4.34 3.97 1f22A12 ALA 28 HB3 0.04 0.01 -0.09 -0.04 1.41 1.33 1f22A12 CYS 29 H 0.02 0.39 -0.34 -0.55 8.50 8.02 1f22A12 CYS 29 HA -0.07 0.18 0.83 -0.75 4.58 4.76 1f22A12 CYS 29 HB2 -0.21 0.02 -0.01 -0.04 2.97 2.73 1f22A12 CYS 29 HB3 -0.28 -0.06 -0.04 -0.04 2.97 2.55 1f22A12 HIS 30 H 0.11 0.58 0.03 -0.55 8.41 8.58 1f22A12 HIS 30 HA 0.03 0.10 0.54 -0.75 4.63 4.54 1f22A12 HIS 30 HB2 0.03 0.03 0.05 -0.04 3.26 3.33 1f22A12 HIS 30 HB3 0.04 -0.02 -0.16 -0.04 3.20 3.01 1f22A12 HIS 30 HD2 0.06 0.03 -0.01 -0.04 6.97 7.00 1f22A12 HIS 30 HE1 0.11 -0.09 -0.14 -0.04 7.75 7.58 1f22A12 GLU 31 H 0.07 0.26 -0.08 -0.55 8.60 8.30 1f22A12 GLU 31 HA 0.05 0.10 0.47 -0.75 4.29 4.16 1f22A12 GLU 31 HB2 0.03 -0.10 0.09 -0.04 2.09 2.07 1f22A12 GLU 31 HB3 0.03 0.02 0.00 -0.04 1.99 2.00 1f22A12 GLU 31 HG2 0.03 0.15 -0.10 -0.04 2.34 2.38 1f22A12 GLU 31 HG3 0.02 0.05 -0.05 -0.04 2.34 2.32 1f22A12 GLY 32 H 0.05 0.05 0.03 -0.55 8.43 8.02 1f22A12 GLY 32 HA2 0.03 0.07 0.26 -0.51 4.01 3.86 1f22A12 GLY 32 HA3 0.03 0.00 0.31 -0.51 4.01 3.84 1f22A12 THR 33 H 0.07 0.17 -0.01 -0.55 8.28 7.97 1f22A12 THR 33 HA 0.01 0.19 0.31 -0.75 4.39 4.15 1f22A12 THR 33 HB 0.01 0.20 -0.01 -0.04 4.32 4.48 1f22A12 THR 33 HG23 0.02 -0.04 -0.08 -0.04 1.22 1.08 1f22A12 PRO 34 HA -0.00 0.14 0.47 -0.51 4.44 4.53 1f22A12 PRO 34 HB2 -0.41 -0.02 0.20 -0.04 2.28 2.01 1f22A12 PRO 34 HB3 -0.98 0.04 0.05 -0.04 2.02 1.09 1f22A12 PRO 34 HG2 -0.11 0.03 0.05 -0.04 2.03 1.96 1f22A12 PRO 34 HG3 -0.16 0.06 0.05 -0.04 2.03 1.94 1f22A12 PRO 34 HD2 -0.04 0.13 0.10 -0.04 3.68 3.83 1f22A12 PRO 34 HD3 -0.07 0.20 0.02 -0.04 3.65 3.76 1f22A12 ALA 35 H 0.05 0.56 -0.50 -0.55 8.40 7.96 1f22A12 ALA 35 HA 0.01 0.07 0.54 -0.75 4.34 4.21 1f22A12 ALA 35 HB3 0.02 0.01 0.08 -0.04 1.41 1.48 1f22A12 LYS 36 H 0.06 0.47 -0.74 -0.55 8.42 7.65 1f22A12 LYS 36 HA 0.19 0.01 0.14 -0.75 4.32 3.91 1f22A12 LYS 36 HB2 0.09 -0.22 0.17 -0.04 1.87 1.87 1f22A12 LYS 36 HB3 0.06 0.06 0.05 -0.04 1.79 1.91 1f22A12 LYS 36 HG2 0.03 0.05 -0.29 -0.04 1.46 1.21 1f22A12 LYS 36 HG3 0.05 0.07 -0.05 -0.04 1.46 1.48 1f22A12 LYS 36 HD2 0.03 0.03 -0.04 -0.04 1.69 1.66 1f22A12 LYS 36 HD3 0.05 -0.08 -0.00 -0.04 1.68 1.61 1f22A12 LYS 36 HE2 0.03 -0.03 0.02 -0.04 2.99 2.97 1f22A12 LYS 36 HE3 0.01 0.03 -0.03 -0.04 2.99 2.96 1f22A12 ILE 37 H 0.11 -0.04 0.12 -0.55 8.25 7.89 1f22A12 ILE 37 HA 0.04 0.29 0.81 -0.75 4.18 4.56 1f22A12 ILE 37 HB 0.02 -0.15 0.01 -0.04 1.89 1.72 1f22A12 ILE 37 HG12 0.07 0.17 -0.45 -0.04 1.49 1.25 1f22A12 ILE 37 HG13 0.12 -0.10 -0.20 -0.04 1.21 1.00 1f22A12 ILE 37 HG23 -0.04 0.02 -0.06 -0.04 0.93 0.81 1f22A12 ILE 37 HD13 -0.31 0.02 -0.12 -0.04 0.88 0.43 1f22A12 ALA 38 H 0.09 -0.05 0.15 -0.55 8.40 8.04 1f22A12 ALA 38 HA 0.10 0.04 0.29 -0.75 4.34 4.02 1f22A12 ALA 38 HB3 0.03 0.06 0.07 -0.04 1.41 1.53 1f22A12 ILE 39 H -0.00 0.01 -0.07 -0.55 8.25 7.63 1f22A12 ILE 39 HA -0.18 0.04 0.54 -0.75 4.18 3.83 1f22A12 ILE 39 HB -0.45 -0.00 0.08 -0.04 1.89 1.47 1f22A12 ILE 39 HG12 -0.11 -0.07 -0.07 -0.04 1.49 1.20 1f22A12 ILE 39 HG13 -0.20 0.05 -0.06 -0.04 1.21 0.96 1f22A12 ILE 39 HG23 -0.53 -0.03 -0.17 -0.04 0.93 0.16 1f22A12 ILE 39 HD13 -0.13 0.03 -0.12 -0.04 0.88 0.62 1f22A12 ASP 40 H -0.18 0.22 0.24 -0.55 8.40 8.13 1f22A12 ASP 40 HA -0.31 0.13 0.39 -0.75 4.63 4.08 1f22A12 ASP 40 HB2 -0.06 -0.10 0.19 -0.04 2.71 2.69 1f22A12 ASP 40 HB3 -0.05 0.12 -0.12 -0.04 2.70 2.61 1f22A12 LYS 41 H -0.12 0.19 0.10 -0.55 8.42 8.04 1f22A12 LYS 41 HA -0.22 -0.03 0.44 -0.75 4.32 3.75 1f22A12 LYS 41 HB2 -0.09 0.09 -0.01 -0.04 1.87 1.81 1f22A12 LYS 41 HB3 -0.10 0.02 0.13 -0.04 1.79 1.81 1f22A12 LYS 41 HG2 -0.06 -0.04 0.14 -0.04 1.46 1.45 1f22A12 LYS 41 HG3 -0.07 0.04 0.07 -0.04 1.46 1.46 1f22A12 LYS 41 HD2 -0.03 0.05 0.04 -0.04 1.69 1.71 1f22A12 LYS 41 HD3 -0.04 0.04 0.02 -0.04 1.68 1.66 1f22A12 LYS 41 HE2 -0.02 0.05 0.04 -0.04 2.99 3.01 1f22A12 LYS 41 HE3 -0.04 -0.00 0.04 -0.04 2.99 2.95 1f22A12 LYS 42 H -0.25 0.09 0.14 -0.55 8.42 7.85 1f22A12 LYS 42 HA -0.09 0.05 0.42 -0.75 4.32 3.95 1f22A12 LYS 42 HB2 -0.07 0.14 0.45 -0.04 1.87 2.35 1f22A12 LYS 42 HB3 -0.05 0.03 0.12 -0.04 1.79 1.85 1f22A12 LYS 42 HG2 -0.05 -0.00 -0.03 -0.04 1.46 1.34 1f22A12 LYS 42 HG3 -0.08 -0.12 -0.58 -0.04 1.46 0.64 1f22A12 LYS 42 HD2 -0.04 -0.01 -0.05 -0.04 1.69 1.55 1f22A12 LYS 42 HD3 -0.04 0.06 0.01 -0.04 1.68 1.67 1f22A12 LYS 42 HE2 -0.03 0.00 0.01 -0.04 2.99 2.94 1f22A12 LYS 42 HE3 -0.03 -0.01 -0.00 -0.04 2.99 2.91 1f22A12 SER 43 H -0.10 0.44 -0.14 -0.55 8.46 8.11 1f22A12 SER 43 HA -0.07 0.06 0.29 -0.75 4.49 4.01 1f22A12 SER 43 HB2 -0.14 -0.07 0.20 -0.04 3.95 3.91 1f22A12 SER 43 HB3 -0.09 0.04 0.06 -0.04 3.93 3.89 1f22A12 ALA 44 H -0.19 0.68 -0.10 -0.55 8.40 8.25 1f22A12 ALA 44 HA -0.23 0.01 0.31 -0.75 4.34 3.68 1f22A12 ALA 44 HB3 -0.24 -0.01 -0.20 -0.04 1.41 0.93 1f22A12 HIS 45 H -0.01 0.15 -0.31 -0.55 8.41 7.70 1f22A12 HIS 45 HA -0.07 0.01 0.51 -0.75 4.63 4.33 1f22A12 HIS 45 HB2 -0.04 0.05 0.09 -0.04 3.26 3.32 1f22A12 HIS 45 HB3 -0.03 0.09 0.01 -0.04 3.20 3.23 1f22A12 HIS 45 HD2 -0.05 -0.07 -0.21 -0.04 6.97 6.60 1f22A12 HIS 45 HE1 0.04 0.03 -0.00 -0.04 7.75 7.77 1f22A12 LYS 46 H 0.01 0.41 -0.08 -0.55 8.42 8.21 1f22A12 LYS 46 HA 0.01 0.08 0.39 -0.75 4.32 4.05 1f22A12 LYS 46 HB2 -0.01 -0.03 0.01 -0.04 1.87 1.80 1f22A12 LYS 46 HB3 -0.03 -0.11 0.06 -0.04 1.79 1.67 1f22A12 LYS 46 HG2 -0.01 0.03 -0.03 -0.04 1.46 1.41 1f22A12 LYS 46 HG3 -0.02 -0.04 -0.06 -0.04 1.46 1.30 1f22A12 LYS 46 HD2 -0.03 -0.09 -0.09 -0.04 1.69 1.44 1f22A12 LYS 46 HD3 -0.02 0.08 -0.48 -0.04 1.68 1.21 1f22A12 LYS 46 HE2 -0.01 0.02 -0.06 -0.04 2.99 2.89 1f22A12 LYS 46 HE3 -0.02 -0.03 -0.05 -0.04 2.99 2.85 1f22A12 ASP 47 H -0.04 0.28 0.15 -0.55 8.40 8.24 1f22A12 ASP 47 HA -0.03 0.21 0.64 -0.75 4.63 4.70 1f22A12 ASP 47 HB2 -0.03 0.03 0.05 -0.04 2.71 2.72 1f22A12 ASP 47 HB3 -0.02 0.05 -0.08 -0.04 2.70 2.60 1f22A12 ALA 48 H -0.08 0.44 0.05 -0.55 8.40 8.26 1f22A12 ALA 48 HA -0.10 0.15 0.34 -0.75 4.34 3.97 1f22A12 ALA 48 HB3 -0.18 -0.04 -0.06 -0.04 1.41 1.09 1f22A12 CYS 49 H -0.14 0.53 0.20 -0.55 8.50 8.54 1f22A12 CYS 49 HA -0.28 0.15 0.59 -0.75 4.58 4.28 1f22A12 CYS 49 HB2 -0.22 0.01 0.05 -0.04 2.97 2.78 1f22A12 CYS 49 HB3 -0.51 0.01 0.00 -0.04 2.97 2.43 1f22A12 LYS 50 H -0.10 0.31 0.05 -0.55 8.42 8.13 1f22A12 LYS 50 HA -0.04 -0.01 0.17 -0.75 4.32 3.69 1f22A12 LYS 50 HB2 -0.05 0.31 0.20 -0.04 1.87 2.29 1f22A12 LYS 50 HB3 -0.06 0.04 0.19 -0.04 1.79 1.92 1f22A12 LYS 50 HG2 -0.09 -0.02 -0.05 -0.04 1.46 1.26 1f22A12 LYS 50 HG3 -0.10 -0.07 0.03 -0.04 1.46 1.27 1f22A12 LYS 50 HD2 -0.33 0.02 0.08 -0.04 1.69 1.42 1f22A12 LYS 50 HD3 -0.20 0.05 0.03 -0.04 1.68 1.51 1f22A12 LYS 50 HE2 -0.20 -0.02 -0.05 -0.04 2.99 2.69 1f22A12 LYS 50 HE3 -0.30 -0.05 -0.07 -0.04 2.99 2.53 1f22A12 THR 51 H -0.03 0.36 -0.60 -0.55 8.28 7.45 1f22A12 THR 51 HA 0.00 0.22 0.63 -0.75 4.39 4.49 1f22A12 THR 51 HB -0.02 0.12 -0.17 -0.04 4.32 4.22 1f22A12 THR 51 HG23 -0.02 -0.01 -0.19 -0.04 1.22 0.95 1f22A12 CYS 52 H 0.01 0.22 0.02 -0.55 8.50 8.19 1f22A12 CYS 52 HA 0.05 0.09 0.41 -0.75 4.58 4.38 1f22A12 CYS 52 HB2 0.04 0.10 0.25 -0.04 2.97 3.32 1f22A12 CYS 52 HB3 0.20 -0.02 -0.02 -0.04 2.97 3.08 1f22A12 HIS 53 H 0.15 0.54 0.08 -0.55 8.41 8.63 1f22A12 HIS 53 HA 0.01 0.02 0.39 -0.75 4.63 4.30 1f22A12 HIS 53 HB2 0.00 0.03 -0.05 -0.04 3.26 3.20 1f22A12 HIS 53 HB3 0.01 -0.01 -0.07 -0.04 3.20 3.08 1f22A12 HIS 53 HD2 0.07 -0.02 -0.05 -0.04 6.97 6.93 1f22A12 HIS 53 HE1 0.09 0.03 -0.06 -0.04 7.75 7.77 1f22A12 LYS 54 H 0.08 0.03 -0.66 -0.55 8.42 7.32 1f22A12 LYS 54 HA 0.03 0.14 0.45 -0.75 4.32 4.19 1f22A12 LYS 54 HB2 0.01 0.09 -0.10 -0.04 1.87 1.84 1f22A12 LYS 54 HB3 0.01 0.01 0.12 -0.04 1.79 1.89 1f22A12 LYS 54 HG2 0.02 0.00 -0.08 -0.04 1.46 1.36 1f22A12 LYS 54 HG3 0.02 -0.20 -0.15 -0.04 1.46 1.09 1f22A12 LYS 54 HD2 -0.03 -0.11 0.02 -0.04 1.69 1.54 1f22A12 LYS 54 HD3 -0.01 0.20 0.06 -0.04 1.68 1.88 1f22A12 LYS 54 HE2 -0.01 -0.06 -0.02 -0.04 2.99 2.86 1f22A12 LYS 54 HE3 -0.02 -0.02 0.01 -0.04 2.99 2.92 1f22A12 SER 55 H 0.03 0.46 -0.27 -0.55 8.46 8.13 1f22A12 SER 55 HA 0.01 -0.01 0.39 -0.75 4.49 4.13 1f22A12 SER 55 HB2 0.02 0.12 -0.06 -0.04 3.95 3.99 1f22A12 SER 55 HB3 0.01 -0.09 -0.00 -0.04 3.93 3.81 1f22A12 ASN 56 H 0.02 0.57 0.18 -0.55 8.53 8.76 1f22A12 ASN 56 HA -0.01 0.05 0.52 -0.75 4.76 4.56 1f22A12 ASN 56 HB2 -0.02 -0.03 0.11 -0.04 2.88 2.89 1f22A12 ASN 56 HB3 -0.05 -0.06 0.01 -0.04 2.79 2.65 1f22A12 ASN 56 HD21 0.05 0.54 0.08 -0.04 7.03 7.66 1f22A12 ASN 56 HD22 0.03 -0.06 0.01 -0.04 7.74 7.67 1f22A12 ASN 57 H -0.01 0.56 0.18 -0.55 8.53 8.72 1f22A12 ASN 57 HA -0.04 0.12 0.79 -0.75 4.76 4.88 1f22A12 ASN 57 HB2 -0.14 -0.02 -0.09 -0.04 2.88 2.58 1f22A12 ASN 57 HB3 -0.07 0.02 0.04 -0.04 2.79 2.73 1f22A12 ASN 57 HD21 -0.06 0.05 0.01 -0.04 7.03 6.98 1f22A12 ASN 57 HD22 -0.04 0.02 -0.07 -0.04 7.74 7.62 1f22A12 GLY 58 H -0.02 0.13 0.06 -0.55 8.43 8.05 1f22A12 GLY 58 HA2 -0.00 0.17 0.73 -0.51 4.01 4.40 1f22A12 GLY 58 HA3 -0.01 -0.01 0.37 -0.51 4.01 3.85 1f22A12 PRO 59 HA 0.01 0.07 0.48 -0.51 4.44 4.49 1f22A12 PRO 59 HB2 0.01 -0.08 -0.00 -0.04 2.28 2.17 1f22A12 PRO 59 HB3 0.03 -0.02 0.00 -0.04 2.02 1.99 1f22A12 PRO 59 HG2 0.00 0.06 -0.09 -0.04 2.03 1.97 1f22A12 PRO 59 HG3 0.02 0.01 -0.08 -0.04 2.03 1.94 1f22A12 PRO 59 HD2 0.01 0.19 0.16 -0.04 3.68 4.00 1f22A12 PRO 59 HD3 0.02 0.14 -0.28 -0.04 3.65 3.49 1f22A12 THR 60 H 0.01 -0.01 0.07 -0.55 8.28 7.80 1f22A12 THR 60 HA 0.00 0.17 0.63 -0.75 4.39 4.44 1f22A12 THR 60 HB 0.01 -0.06 0.02 -0.04 4.32 4.24 1f22A12 THR 60 HG23 0.00 -0.00 -0.07 -0.04 1.22 1.11 1f22A12 LYS 61 H 0.01 0.16 0.02 -0.55 8.42 8.06 1f22A12 LYS 61 HA 0.01 0.08 0.67 -0.75 4.32 4.32 1f22A12 LYS 61 HB2 0.01 0.00 0.08 -0.04 1.87 1.92 1f22A12 LYS 61 HB3 0.01 0.15 -0.14 -0.04 1.79 1.76 1f22A12 LYS 61 HG2 0.01 0.04 -0.07 -0.04 1.46 1.40 1f22A12 LYS 61 HG3 0.01 -0.04 0.08 -0.04 1.46 1.47 1f22A12 LYS 61 HD2 0.01 -0.02 0.02 -0.04 1.69 1.67 1f22A12 LYS 61 HD3 0.01 0.02 -0.00 -0.04 1.68 1.67 1f22A12 LYS 61 HE2 0.01 0.02 0.00 -0.04 2.99 2.99 1f22A12 LYS 61 HE3 0.01 0.01 -0.01 -0.04 2.99 2.97 1f22A12 CYS 62 H 0.01 0.15 0.06 -0.55 8.50 8.18 1f22A12 CYS 62 HA 0.04 0.02 0.31 -0.75 4.58 4.21 1f22A12 CYS 62 HB2 0.05 0.18 0.09 -0.04 2.97 3.25 1f22A12 CYS 62 HB3 0.11 -0.07 0.19 -0.04 2.97 3.15 1f22A12 GLY 63 H 0.10 0.12 0.18 -0.55 8.43 8.29 1f22A12 GLY 63 HA2 0.07 0.03 0.45 -0.51 4.01 4.05 1f22A12 GLY 63 HA3 0.05 0.19 0.20 -0.51 4.01 3.94 1f22A12 GLY 64 H 0.05 0.58 -0.26 -0.55 8.43 8.26 1f22A12 GLY 64 HA2 0.05 0.08 0.24 -0.51 4.01 3.87 1f22A12 GLY 64 HA3 0.07 -0.01 0.19 -0.51 4.01 3.75 1f22A12 CYS 65 H 0.05 -0.13 -0.54 -0.55 8.50 7.33 1f22A12 CYS 65 HA 0.06 0.23 0.78 -0.75 4.58 4.89 1f22A12 CYS 65 HB2 -0.20 -0.11 -0.00 -0.04 2.97 2.61 1f22A12 CYS 65 HB3 -0.05 0.04 -0.05 -0.04 2.97 2.87 1f22A12 HIS 66 H -0.05 -0.09 -0.01 -0.55 8.41 7.72 1f22A12 HIS 66 HA 0.07 0.34 0.52 -0.75 4.63 4.80 1f22A12 HIS 66 HB2 0.05 -0.17 0.07 -0.04 3.26 3.17 1f22A12 HIS 66 HB3 0.05 0.09 -0.19 -0.04 3.20 3.11 1f22A12 HIS 66 HD2 0.07 -0.08 0.01 -0.04 6.97 6.93 1f22A12 HIS 66 HE1 0.05 -0.06 -0.08 -0.04 7.75 7.62 1f22A12 ILE 67 H 0.12 0.37 0.10 -0.55 8.25 8.29 1f22A12 ILE 67 HA 0.07 0.13 0.41 -0.75 4.18 4.03 1f22A12 ILE 67 HB 0.06 0.03 0.23 -0.04 1.89 2.17 1f22A12 ILE 67 HG12 0.07 0.00 0.11 -0.04 1.49 1.63 1f22A12 ILE 67 HG13 0.05 -0.06 0.05 -0.04 1.21 1.21 1f22A12 ILE 67 HG23 0.04 -0.00 0.03 -0.04 0.93 0.95 1f22A12 ILE 67 HD13 0.06 0.00 -0.14 -0.04 0.88 0.76 1f22A12 LYS 68 H 0.09 0.49 -0.01 -0.55 8.42 8.43 1f22A12 LYS 68 HA 0.04 0.09 0.17 -0.75 4.32 3.86 1f22A12 LYS 68 HB2 0.03 -0.02 0.08 -0.04 1.87 1.92 1f22A12 LYS 68 HB3 0.04 0.19 0.07 -0.04 1.79 2.05 1f22A12 LYS 68 HG2 0.05 0.08 -0.41 -0.04 1.46 1.15 1f22A12 LYS 68 HG3 0.08 -0.10 -0.28 -0.04 1.46 1.12 1f22A12 LYS 68 HD2 -0.00 0.10 0.04 -0.04 1.69 1.79 1f22A12 LYS 68 HD3 -0.05 -0.13 -0.09 -0.04 1.68 1.36 1f22A12 LYS 68 HE2 -0.02 -0.03 0.00 -0.04 2.99 2.90 1f22A12 LYS 68 HE3 0.02 -0.10 -0.00 -0.04 2.99 2.86