============================================================================= 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 5.886 -0.507 2.490 -99.200 -91.000 PHE 15 1.000 5.785 -0.000 -1.505 -99.200 -91.000 HIS 17 0.900 6.181 4.837 -6.099 -99.200 -91.000 HIS 20 0.900 -0.497 -0.383 -5.659 -99.200 -91.000 HIS 30 0.900 3.253 9.879 -2.860 -99.200 -91.000 HIS 45 0.900 -1.637 -4.717 9.343 -99.200 -91.000 HIS 53 0.900 -4.754 -3.414 -1.241 -99.200 -91.000 HIS 66 0.900 2.541 -8.670 5.854 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1f22A6 ALA 1 HA -0.01 -0.07 0.13 -0.75 4.34 3.64 1f22A6 ALA 1 HB3 -0.04 0.01 0.02 -0.04 1.41 1.36 1f22A6 ASP 2 H 0.02 0.10 0.08 -0.55 8.40 8.04 1f22A6 ASP 2 HA 0.06 -0.25 0.52 -0.75 4.63 4.21 1f22A6 ASP 2 HB2 -0.01 0.08 0.18 -0.04 2.71 2.92 1f22A6 ASP 2 HB3 0.01 -0.04 0.07 -0.04 2.70 2.69 1f22A6 VAL 3 H -0.01 -0.21 0.35 -0.55 8.24 7.82 1f22A6 VAL 3 HA -0.19 -0.12 0.65 -0.75 4.13 3.71 1f22A6 VAL 3 HB -0.08 0.21 0.24 -0.04 2.12 2.45 1f22A6 VAL 3 HG13 -0.10 -0.01 -0.12 -0.04 0.97 0.70 1f22A6 VAL 3 HG23 -0.03 -0.05 -0.14 -0.04 0.95 0.70 1f22A6 VAL 4 H -0.76 0.43 0.40 -0.55 8.24 7.76 1f22A6 VAL 4 HA -0.32 0.22 0.82 -0.75 4.13 4.09 1f22A6 VAL 4 HB -1.69 -0.09 0.11 -0.04 2.12 0.41 1f22A6 VAL 4 HG13 -0.15 -0.03 -0.06 -0.04 0.97 0.69 1f22A6 VAL 4 HG23 -0.30 0.03 -0.07 -0.04 0.95 0.56 1f22A6 THR 5 H -0.19 0.32 0.20 -0.55 8.28 8.06 1f22A6 THR 5 HA -0.14 0.28 0.41 -0.75 4.39 4.18 1f22A6 THR 5 HB -0.05 0.07 -0.02 -0.04 4.32 4.28 1f22A6 THR 5 HG23 -0.03 0.02 -0.03 -0.04 1.22 1.14 1f22A6 TYR 6 H -0.05 0.48 0.14 -0.55 8.29 8.31 1f22A6 TYR 6 HA 0.13 0.18 0.61 -0.75 4.56 4.73 1f22A6 TYR 6 HB2 0.09 -0.18 0.05 -0.04 3.06 2.98 1f22A6 TYR 6 HB3 0.05 0.03 0.10 -0.04 2.98 3.12 1f22A6 TYR 6 HD2 0.02 -0.05 0.05 -0.04 7.15 7.13 1f22A6 TYR 6 HE2 -0.34 -0.05 -0.06 -0.04 6.85 6.36 1f22A6 GLU 7 H 0.11 0.03 -0.30 -0.55 8.60 7.89 1f22A6 GLU 7 HA 0.08 -0.08 0.36 -0.75 4.29 3.90 1f22A6 GLU 7 HB2 0.07 0.17 0.04 -0.04 2.09 2.33 1f22A6 GLU 7 HB3 0.05 0.00 0.04 -0.04 1.99 2.04 1f22A6 GLU 7 HG2 0.04 -0.02 -0.03 -0.04 2.34 2.28 1f22A6 GLU 7 HG3 0.04 0.10 -0.26 -0.04 2.34 2.18 1f22A6 ASN 8 H 0.11 0.07 0.24 -0.55 8.53 8.40 1f22A6 ASN 8 HA 0.07 0.26 0.73 -0.75 4.76 5.06 1f22A6 ASN 8 HB2 0.10 -0.01 0.05 -0.04 2.88 2.97 1f22A6 ASN 8 HB3 0.13 0.19 -0.20 -0.04 2.79 2.87 1f22A6 ASN 8 HD21 0.14 -0.06 -0.26 -0.04 7.03 6.82 1f22A6 ASN 8 HD22 0.31 0.10 -0.14 -0.04 7.74 7.97 1f22A6 LYS 9 H 0.02 0.22 0.16 -0.55 8.42 8.26 1f22A6 LYS 9 HA 0.02 0.15 0.12 -0.75 4.32 3.87 1f22A6 LYS 9 HB2 0.00 0.09 0.07 -0.04 1.87 1.99 1f22A6 LYS 9 HB3 0.01 0.02 0.10 -0.04 1.79 1.88 1f22A6 LYS 9 HG2 -0.02 -0.16 0.05 -0.04 1.46 1.30 1f22A6 LYS 9 HG3 -0.02 0.08 -0.22 -0.04 1.46 1.25 1f22A6 LYS 9 HD2 -0.02 0.01 -0.01 -0.04 1.69 1.63 1f22A6 LYS 9 HD3 -0.01 0.05 -0.01 -0.04 1.68 1.67 1f22A6 LYS 9 HE2 -0.00 0.05 0.02 -0.04 2.99 3.02 1f22A6 LYS 9 HE3 -0.00 -0.08 0.07 -0.04 2.99 2.94 1f22A6 LYS 10 H -0.03 -0.02 -0.16 -0.55 8.42 7.65 1f22A6 LYS 10 HA -0.08 0.12 0.45 -0.75 4.32 4.06 1f22A6 LYS 10 HB2 -0.16 -0.14 -0.05 -0.04 1.87 1.48 1f22A6 LYS 10 HB3 -0.45 0.06 -0.07 -0.04 1.79 1.28 1f22A6 LYS 10 HG2 -0.21 -0.08 0.04 -0.04 1.46 1.17 1f22A6 LYS 10 HG3 -0.87 0.00 -0.00 -0.04 1.46 0.55 1f22A6 LYS 10 HD2 -0.26 0.03 0.01 -0.04 1.69 1.43 1f22A6 LYS 10 HD3 -0.24 0.05 0.03 -0.04 1.68 1.48 1f22A6 LYS 10 HE2 -0.09 -0.04 -0.08 -0.04 2.99 2.73 1f22A6 LYS 10 HE3 -0.11 -0.01 -0.01 -0.04 2.99 2.82 1f22A6 GLY 11 H 0.10 -0.11 -0.33 -0.55 8.43 7.54 1f22A6 GLY 11 HA2 0.06 0.12 0.08 -0.51 4.01 3.75 1f22A6 GLY 11 HA3 0.08 0.22 0.53 -0.51 4.01 4.33 1f22A6 ASN 12 H 0.11 0.48 0.19 -0.55 8.53 8.75 1f22A6 ASN 12 HA 0.12 -0.31 0.48 -0.75 4.76 4.30 1f22A6 ASN 12 HB2 0.05 0.22 -0.13 -0.04 2.88 2.98 1f22A6 ASN 12 HB3 0.05 -0.01 0.06 -0.04 2.79 2.86 1f22A6 ASN 12 HD21 0.07 0.22 0.17 -0.04 7.03 7.45 1f22A6 ASN 12 HD22 0.04 0.08 -0.08 -0.04 7.74 7.74 1f22A6 VAL 13 H 0.20 -0.05 0.08 -0.55 8.24 7.92 1f22A6 VAL 13 HA 0.10 0.21 0.38 -0.75 4.13 4.06 1f22A6 VAL 13 HB 0.35 -0.13 0.14 -0.04 2.12 2.44 1f22A6 VAL 13 HG13 0.16 0.04 -0.20 -0.04 0.97 0.93 1f22A6 VAL 13 HG23 0.03 -0.03 -0.16 -0.04 0.95 0.75 1f22A6 THR 14 H 0.07 0.22 0.38 -0.55 8.28 8.40 1f22A6 THR 14 HA -0.04 0.19 0.90 -0.75 4.39 4.69 1f22A6 THR 14 HB 0.03 -0.01 0.17 -0.04 4.32 4.47 1f22A6 THR 14 HG23 -0.04 -0.02 -0.05 -0.04 1.22 1.06 1f22A6 PHE 15 H -0.26 0.77 0.33 -0.55 8.34 8.62 1f22A6 PHE 15 HA -0.00 0.10 0.48 -0.75 4.62 4.44 1f22A6 PHE 15 HB2 -0.18 0.00 -0.02 -0.04 3.15 2.91 1f22A6 PHE 15 HB3 -0.10 0.10 -0.09 -0.04 3.06 2.93 1f22A6 PHE 15 HD2 -0.35 0.03 -0.21 -0.04 7.28 6.71 1f22A6 PHE 15 HE2 -0.73 -0.01 -0.17 -0.04 7.38 6.43 1f22A6 PHE 15 HZ -0.20 0.06 -0.07 -0.04 7.32 7.07 1f22A6 ASP 16 H 0.16 0.26 0.05 -0.55 8.40 8.32 1f22A6 ASP 16 HA -0.01 0.06 0.64 -0.75 4.63 4.57 1f22A6 ASP 16 HB2 0.20 0.05 0.21 -0.04 2.71 3.13 1f22A6 ASP 16 HB3 0.07 -0.04 0.14 -0.04 2.70 2.82 1f22A6 HIS 17 H -0.05 0.52 0.42 -0.55 8.41 8.75 1f22A6 HIS 17 HA 0.14 0.10 0.33 -0.75 4.63 4.44 1f22A6 HIS 17 HB2 -0.18 0.14 0.20 -0.04 3.26 3.38 1f22A6 HIS 17 HB3 -0.07 -0.18 0.26 -0.04 3.20 3.17 1f22A6 HIS 17 HD2 0.26 -0.03 -0.03 -0.04 6.97 7.12 1f22A6 HIS 17 HE1 0.07 0.03 -0.08 -0.04 7.75 7.71 1f22A6 LYS 18 H 0.08 0.02 0.06 -0.55 8.42 8.04 1f22A6 LYS 18 HA -0.08 0.13 0.36 -0.75 4.32 3.98 1f22A6 LYS 18 HB2 0.04 0.05 0.12 -0.04 1.87 2.04 1f22A6 LYS 18 HB3 0.02 -0.08 0.12 -0.04 1.79 1.82 1f22A6 LYS 18 HG2 0.00 0.02 -0.26 -0.04 1.46 1.18 1f22A6 LYS 18 HG3 -0.00 0.03 -0.01 -0.04 1.46 1.44 1f22A6 LYS 18 HD2 0.02 0.01 0.02 -0.04 1.69 1.69 1f22A6 LYS 18 HD3 0.01 -0.00 0.00 -0.04 1.68 1.65 1f22A6 LYS 18 HE2 0.00 0.02 -0.01 -0.04 2.99 2.96 1f22A6 LYS 18 HE3 0.00 0.03 -0.00 -0.04 2.99 2.98 1f22A6 ALA 19 H 0.04 0.00 -0.27 -0.55 8.40 7.62 1f22A6 ALA 19 HA 0.00 0.07 0.38 -0.75 4.34 4.04 1f22A6 ALA 19 HB3 0.04 0.05 0.08 -0.04 1.41 1.54 1f22A6 HIS 20 H 0.23 0.65 -0.09 -0.55 8.41 8.66 1f22A6 HIS 20 HA 0.02 0.01 0.35 -0.75 4.63 4.26 1f22A6 HIS 20 HB2 0.05 0.14 0.13 -0.04 3.26 3.54 1f22A6 HIS 20 HB3 0.04 -0.05 -0.05 -0.04 3.20 3.10 1f22A6 HIS 20 HD2 0.09 0.01 -0.04 -0.04 6.97 6.98 1f22A6 HIS 20 HE1 0.13 -0.04 -0.00 -0.04 7.75 7.80 1f22A6 ALA 21 H 0.02 0.43 -0.39 -0.55 8.40 7.91 1f22A6 ALA 21 HA 0.01 -0.09 0.19 -0.75 4.34 3.69 1f22A6 ALA 21 HB3 -0.11 0.02 0.10 -0.04 1.41 1.38 1f22A6 GLU 22 H -0.01 0.62 0.06 -0.55 8.60 8.73 1f22A6 GLU 22 HA -0.01 0.07 0.32 -0.75 4.29 3.92 1f22A6 GLU 22 HB2 -0.01 -0.01 0.05 -0.04 2.09 2.08 1f22A6 GLU 22 HB3 -0.01 -0.05 0.09 -0.04 1.99 1.98 1f22A6 GLU 22 HG2 -0.01 0.11 0.20 -0.04 2.34 2.60 1f22A6 GLU 22 HG3 -0.01 0.03 -0.05 -0.04 2.34 2.26 1f22A6 LYS 23 H -0.01 0.55 -0.02 -0.55 8.42 8.38 1f22A6 LYS 23 HA -0.02 -0.00 0.42 -0.75 4.32 3.97 1f22A6 LYS 23 HB2 -0.05 0.02 0.08 -0.04 1.87 1.87 1f22A6 LYS 23 HB3 -0.05 -0.04 -0.05 -0.04 1.79 1.61 1f22A6 LYS 23 HG2 -0.03 -0.04 0.09 -0.04 1.46 1.44 1f22A6 LYS 23 HG3 -0.07 -0.13 -0.12 -0.04 1.46 1.09 1f22A6 LYS 23 HD2 -0.03 0.04 0.01 -0.04 1.69 1.67 1f22A6 LYS 23 HD3 -0.03 -0.05 -0.01 -0.04 1.68 1.54 1f22A6 LYS 23 HE2 -0.08 -0.05 -0.05 -0.04 2.99 2.77 1f22A6 LYS 23 HE3 -0.06 0.03 -0.03 -0.04 2.99 2.89 1f22A6 LEU 24 H 0.00 0.50 -0.17 -0.55 8.37 8.16 1f22A6 LEU 24 HA 0.01 0.09 0.55 -0.75 4.35 4.25 1f22A6 LEU 24 HB2 0.05 0.00 0.09 -0.04 1.64 1.74 1f22A6 LEU 24 HB3 0.04 -0.10 0.03 -0.04 1.64 1.57 1f22A6 LEU 24 HG -0.02 0.01 0.06 -0.04 1.64 1.65 1f22A6 LEU 24 HD13 0.11 -0.04 -0.02 -0.04 0.93 0.94 1f22A6 LEU 24 HD23 -0.01 0.00 -0.09 -0.04 0.89 0.75 1f22A6 GLY 25 H 0.02 0.58 0.07 -0.55 8.43 8.56 1f22A6 GLY 25 HA2 0.01 0.12 0.32 -0.51 4.01 3.95 1f22A6 GLY 25 HA3 0.02 -0.02 0.76 -0.51 4.01 4.26 1f22A6 CYS 26 H 0.04 -0.04 -0.00 -0.55 8.50 7.95 1f22A6 CYS 26 HA 0.07 0.03 0.40 -0.75 4.58 4.33 1f22A6 CYS 26 HB2 0.01 0.20 -0.12 -0.04 2.97 3.02 1f22A6 CYS 26 HB3 0.03 0.08 0.06 -0.04 2.97 3.10 1f22A6 ASP 27 H 0.04 0.11 0.16 -0.55 8.40 8.15 1f22A6 ASP 27 HA 0.05 0.22 0.31 -0.75 4.63 4.45 1f22A6 ASP 27 HB2 0.02 0.07 -0.03 -0.04 2.71 2.74 1f22A6 ASP 27 HB3 0.02 0.07 0.13 -0.04 2.70 2.88 1f22A6 ALA 28 H 0.04 -0.12 -0.43 -0.55 8.40 7.35 1f22A6 ALA 28 HA 0.03 0.07 0.27 -0.75 4.34 3.96 1f22A6 ALA 28 HB3 0.06 0.00 -0.13 -0.04 1.41 1.31 1f22A6 CYS 29 H 0.07 0.43 -0.31 -0.55 8.50 8.14 1f22A6 CYS 29 HA -0.05 0.15 0.78 -0.75 4.58 4.71 1f22A6 CYS 29 HB2 -0.09 0.01 -0.05 -0.04 2.97 2.80 1f22A6 CYS 29 HB3 -0.18 -0.07 -0.03 -0.04 2.97 2.65 1f22A6 HIS 30 H 0.17 0.62 0.08 -0.55 8.41 8.73 1f22A6 HIS 30 HA 0.02 0.10 0.65 -0.75 4.63 4.65 1f22A6 HIS 30 HB2 0.03 0.01 0.02 -0.04 3.26 3.28 1f22A6 HIS 30 HB3 0.03 0.02 -0.28 -0.04 3.20 2.93 1f22A6 HIS 30 HD2 0.07 0.03 -0.04 -0.04 6.97 6.99 1f22A6 HIS 30 HE1 0.10 -0.16 -0.19 -0.04 7.75 7.46 1f22A6 GLU 31 H 0.08 0.18 -0.06 -0.55 8.60 8.25 1f22A6 GLU 31 HA 0.04 0.11 0.47 -0.75 4.29 4.16 1f22A6 GLU 31 HB2 0.03 0.01 0.15 -0.04 2.09 2.24 1f22A6 GLU 31 HB3 0.02 0.02 0.09 -0.04 1.99 2.09 1f22A6 GLU 31 HG2 0.02 0.03 -0.05 -0.04 2.34 2.30 1f22A6 GLU 31 HG3 0.02 0.07 -0.11 -0.04 2.34 2.28 1f22A6 GLY 32 H 0.03 0.11 0.04 -0.55 8.43 8.07 1f22A6 GLY 32 HA2 0.02 0.06 0.33 -0.51 4.01 3.91 1f22A6 GLY 32 HA3 0.02 0.01 0.37 -0.51 4.01 3.91 1f22A6 THR 33 H 0.02 0.59 0.16 -0.55 8.28 8.50 1f22A6 THR 33 HA -0.01 0.03 0.32 -0.75 4.39 3.98 1f22A6 THR 33 HB 0.01 0.14 0.19 -0.04 4.32 4.62 1f22A6 THR 33 HG23 -0.01 0.02 -0.05 -0.04 1.22 1.14 1f22A6 PRO 34 HA 0.01 0.05 0.40 -0.51 4.44 4.39 1f22A6 PRO 34 HB2 -0.54 -0.05 -0.06 -0.04 2.28 1.59 1f22A6 PRO 34 HB3 -0.98 0.01 0.02 -0.04 2.02 1.03 1f22A6 PRO 34 HG2 -0.13 0.03 0.09 -0.04 2.03 1.99 1f22A6 PRO 34 HG3 -0.19 0.04 0.05 -0.04 2.03 1.89 1f22A6 PRO 34 HD2 -0.05 0.10 0.18 -0.04 3.68 3.86 1f22A6 PRO 34 HD3 -0.08 0.15 0.10 -0.04 3.65 3.78 1f22A6 ALA 35 H 0.16 0.23 -0.03 -0.55 8.40 8.22 1f22A6 ALA 35 HA 0.03 0.04 0.46 -0.75 4.34 4.11 1f22A6 ALA 35 HB3 0.03 0.04 0.02 -0.04 1.41 1.46 1f22A6 LYS 36 H 0.12 0.08 -0.03 -0.55 8.42 8.04 1f22A6 LYS 36 HA 0.19 -0.02 0.30 -0.75 4.32 4.04 1f22A6 LYS 36 HB2 0.07 -0.11 0.10 -0.04 1.87 1.89 1f22A6 LYS 36 HB3 0.06 0.03 0.02 -0.04 1.79 1.86 1f22A6 LYS 36 HG2 0.04 -0.01 -0.36 -0.04 1.46 1.09 1f22A6 LYS 36 HG3 0.05 0.14 0.05 -0.04 1.46 1.66 1f22A6 LYS 36 HD2 0.04 -0.02 -0.05 -0.04 1.69 1.62 1f22A6 LYS 36 HD3 0.03 0.02 -0.06 -0.04 1.68 1.63 1f22A6 LYS 36 HE2 0.02 0.04 -0.11 -0.04 2.99 2.90 1f22A6 LYS 36 HE3 0.04 -0.10 -0.20 -0.04 2.99 2.69 1f22A6 ILE 37 H 0.08 -0.02 0.12 -0.55 8.25 7.88 1f22A6 ILE 37 HA -0.01 0.28 0.64 -0.75 4.18 4.34 1f22A6 ILE 37 HB -0.09 -0.07 -0.03 -0.04 1.89 1.66 1f22A6 ILE 37 HG12 -0.26 0.19 -0.30 -0.04 1.49 1.08 1f22A6 ILE 37 HG13 -0.25 -0.11 -0.25 -0.04 1.21 0.56 1f22A6 ILE 37 HG23 -0.11 0.00 0.00 -0.04 0.93 0.79 1f22A6 ILE 37 HD13 -0.56 0.04 -0.17 -0.04 0.88 0.15 1f22A6 ALA 38 H 0.05 0.02 0.09 -0.55 8.40 8.01 1f22A6 ALA 38 HA 0.08 0.06 0.37 -0.75 4.34 4.10 1f22A6 ALA 38 HB3 0.00 0.03 0.04 -0.04 1.41 1.44 1f22A6 ILE 39 H -0.10 0.33 -0.46 -0.55 8.25 7.46 1f22A6 ILE 39 HA -0.22 -0.08 0.35 -0.75 4.18 3.48 1f22A6 ILE 39 HB -0.49 0.10 -0.03 -0.04 1.89 1.43 1f22A6 ILE 39 HG12 -0.15 -0.08 -0.21 -0.04 1.49 1.01 1f22A6 ILE 39 HG13 -0.21 0.04 -0.11 -0.04 1.21 0.89 1f22A6 ILE 39 HG23 -0.49 -0.04 -0.13 -0.04 0.93 0.24 1f22A6 ILE 39 HD13 -0.16 0.02 -0.05 -0.04 0.88 0.65 1f22A6 ASP 40 H -0.19 0.01 0.14 -0.55 8.40 7.81 1f22A6 ASP 40 HA -0.23 0.30 0.75 -0.75 4.63 4.70 1f22A6 ASP 40 HB2 -0.07 0.02 0.16 -0.04 2.71 2.79 1f22A6 ASP 40 HB3 -0.08 0.14 0.01 -0.04 2.70 2.72 1f22A6 LYS 41 H -0.06 0.25 0.14 -0.55 8.42 8.19 1f22A6 LYS 41 HA 0.08 0.06 0.36 -0.75 4.32 4.07 1f22A6 LYS 41 HB2 0.02 0.02 0.15 -0.04 1.87 2.01 1f22A6 LYS 41 HB3 -0.01 0.01 0.12 -0.04 1.79 1.87 1f22A6 LYS 41 HG2 0.05 -0.01 0.04 -0.04 1.46 1.50 1f22A6 LYS 41 HG3 -0.02 0.03 0.02 -0.04 1.46 1.44 1f22A6 LYS 41 HD2 -0.03 0.01 -0.08 -0.04 1.69 1.56 1f22A6 LYS 41 HD3 0.00 0.02 -0.49 -0.04 1.68 1.18 1f22A6 LYS 41 HE2 -0.19 -0.00 -0.04 -0.04 2.99 2.72 1f22A6 LYS 41 HE3 -0.11 0.00 -0.03 -0.04 2.99 2.82 1f22A6 LYS 42 H -0.03 0.07 -0.19 -0.55 8.42 7.71 1f22A6 LYS 42 HA 0.00 0.16 0.38 -0.75 4.32 4.10 1f22A6 LYS 42 HB2 -0.02 0.03 0.08 -0.04 1.87 1.92 1f22A6 LYS 42 HB3 -0.04 -0.09 0.08 -0.04 1.79 1.70 1f22A6 LYS 42 HG2 -0.02 0.02 -0.19 -0.04 1.46 1.23 1f22A6 LYS 42 HG3 -0.01 0.05 -0.00 -0.04 1.46 1.45 1f22A6 LYS 42 HD2 -0.02 0.05 -0.03 -0.04 1.69 1.66 1f22A6 LYS 42 HD3 -0.02 0.01 -0.00 -0.04 1.68 1.62 1f22A6 LYS 42 HE2 -0.03 -0.07 0.01 -0.04 2.99 2.86 1f22A6 LYS 42 HE3 -0.03 0.00 -0.03 -0.04 2.99 2.90 1f22A6 SER 43 H -0.07 -0.00 -0.11 -0.55 8.46 7.72 1f22A6 SER 43 HA -0.07 0.12 0.34 -0.75 4.49 4.13 1f22A6 SER 43 HB2 -0.15 -0.20 0.18 -0.04 3.95 3.74 1f22A6 SER 43 HB3 -0.11 0.09 0.03 -0.04 3.93 3.89 1f22A6 ALA 44 H -0.15 0.56 -0.11 -0.55 8.40 8.15 1f22A6 ALA 44 HA -0.22 -0.15 0.39 -0.75 4.34 3.60 1f22A6 ALA 44 HB3 -0.18 0.01 -0.03 -0.04 1.41 1.17 1f22A6 HIS 45 H 0.04 0.65 -0.08 -0.55 8.41 8.47 1f22A6 HIS 45 HA -0.03 0.03 0.41 -0.75 4.63 4.29 1f22A6 HIS 45 HB2 -0.02 0.16 0.13 -0.04 3.26 3.49 1f22A6 HIS 45 HB3 -0.01 0.02 0.12 -0.04 3.20 3.29 1f22A6 HIS 45 HD2 0.02 -0.05 0.03 -0.04 6.97 6.93 1f22A6 HIS 45 HE1 0.08 0.02 -0.00 -0.04 7.75 7.81 1f22A6 LYS 46 H -0.03 0.19 -0.55 -0.55 8.42 7.48 1f22A6 LYS 46 HA 0.00 0.06 0.63 -0.75 4.32 4.26 1f22A6 LYS 46 HB2 -0.02 -0.06 0.05 -0.04 1.87 1.80 1f22A6 LYS 46 HB3 -0.04 0.01 0.24 -0.04 1.79 1.96 1f22A6 LYS 46 HG2 -0.03 -0.07 -0.04 -0.04 1.46 1.29 1f22A6 LYS 46 HG3 -0.04 -0.03 -0.06 -0.04 1.46 1.29 1f22A6 LYS 46 HD2 -0.02 -0.01 -0.10 -0.04 1.69 1.51 1f22A6 LYS 46 HD3 -0.02 0.07 -0.27 -0.04 1.68 1.42 1f22A6 LYS 46 HE2 -0.01 0.01 0.01 -0.04 2.99 2.96 1f22A6 LYS 46 HE3 -0.01 -0.05 -0.03 -0.04 2.99 2.86 1f22A6 ASP 47 H -0.06 0.29 0.05 -0.55 8.40 8.13 1f22A6 ASP 47 HA -0.06 0.14 0.32 -0.75 4.63 4.28 1f22A6 ASP 47 HB2 -0.03 0.13 -0.38 -0.04 2.71 2.39 1f22A6 ASP 47 HB3 -0.04 -0.05 0.01 -0.04 2.70 2.58 1f22A6 ALA 48 H -0.11 0.32 0.08 -0.55 8.40 8.14 1f22A6 ALA 48 HA -0.10 0.23 0.81 -0.75 4.34 4.52 1f22A6 ALA 48 HB3 -0.15 -0.02 -0.07 -0.04 1.41 1.12 1f22A6 CYS 49 H -0.21 0.17 0.14 -0.55 8.50 8.06 1f22A6 CYS 49 HA -0.36 0.12 0.40 -0.75 4.58 4.00 1f22A6 CYS 49 HB2 -0.27 0.02 0.10 -0.04 2.97 2.78 1f22A6 CYS 49 HB3 -0.35 0.03 0.02 -0.04 2.97 2.63 1f22A6 LYS 50 H -0.21 0.22 -0.04 -0.55 8.42 7.84 1f22A6 LYS 50 HA -0.07 0.04 0.30 -0.75 4.32 3.83 1f22A6 LYS 50 HB2 -0.04 0.10 0.11 -0.04 1.87 2.00 1f22A6 LYS 50 HB3 -0.10 -0.06 0.02 -0.04 1.79 1.61 1f22A6 LYS 50 HG2 -0.23 -0.02 0.02 -0.04 1.46 1.19 1f22A6 LYS 50 HG3 -0.12 -0.08 -0.15 -0.04 1.46 1.07 1f22A6 LYS 50 HD2 -0.02 -0.06 0.01 -0.04 1.69 1.59 1f22A6 LYS 50 HD3 -0.05 0.10 -0.15 -0.04 1.68 1.53 1f22A6 LYS 50 HE2 -0.04 -0.09 -0.07 -0.04 2.99 2.76 1f22A6 LYS 50 HE3 -0.01 -0.07 0.05 -0.04 2.99 2.93 1f22A6 THR 51 H -0.13 0.49 -0.70 -0.55 8.28 7.38 1f22A6 THR 51 HA -0.03 0.21 0.71 -0.75 4.39 4.53 1f22A6 THR 51 HB -0.07 0.12 -0.07 -0.04 4.32 4.26 1f22A6 THR 51 HG23 -0.03 0.03 -0.03 -0.04 1.22 1.15 1f22A6 CYS 52 H -0.06 0.33 0.13 -0.55 8.50 8.35 1f22A6 CYS 52 HA 0.03 0.10 0.49 -0.75 4.58 4.44 1f22A6 CYS 52 HB2 -0.03 0.04 0.24 -0.04 2.97 3.18 1f22A6 CYS 52 HB3 0.14 0.01 -0.02 -0.04 2.97 3.05 1f22A6 HIS 53 H 0.01 0.37 0.01 -0.55 8.41 8.25 1f22A6 HIS 53 HA 0.01 0.07 0.28 -0.75 4.63 4.23 1f22A6 HIS 53 HB2 -0.01 0.01 -0.03 -0.04 3.26 3.19 1f22A6 HIS 53 HB3 0.00 0.01 0.02 -0.04 3.20 3.19 1f22A6 HIS 53 HD2 0.05 -0.03 -0.07 -0.04 6.97 6.88 1f22A6 HIS 53 HE1 0.06 -0.03 -0.07 -0.04 7.75 7.66 1f22A6 LYS 54 H 0.05 0.24 -0.73 -0.55 8.42 7.43 1f22A6 LYS 54 HA 0.04 0.06 0.47 -0.75 4.32 4.13 1f22A6 LYS 54 HB2 0.02 0.14 0.03 -0.04 1.87 2.01 1f22A6 LYS 54 HB3 0.02 -0.01 -0.03 -0.04 1.79 1.73 1f22A6 LYS 54 HG2 0.02 -0.05 -0.13 -0.04 1.46 1.26 1f22A6 LYS 54 HG3 0.01 -0.11 -0.47 -0.04 1.46 0.85 1f22A6 LYS 54 HD2 0.01 -0.05 -0.01 -0.04 1.69 1.60 1f22A6 LYS 54 HD3 0.00 0.07 0.02 -0.04 1.68 1.73 1f22A6 LYS 54 HE2 -0.01 0.08 0.16 -0.04 2.99 3.19 1f22A6 LYS 54 HE3 -0.00 0.03 0.07 -0.04 2.99 3.05 1f22A6 SER 55 H 0.04 0.31 -0.13 -0.55 8.46 8.13 1f22A6 SER 55 HA 0.02 0.04 0.39 -0.75 4.49 4.18 1f22A6 SER 55 HB2 0.02 -0.03 0.13 -0.04 3.95 4.03 1f22A6 SER 55 HB3 0.03 0.06 0.17 -0.04 3.93 4.14 1f22A6 ASN 56 H 0.04 0.38 -0.11 -0.55 8.53 8.29 1f22A6 ASN 56 HA 0.00 0.02 0.41 -0.75 4.76 4.43 1f22A6 ASN 56 HB2 0.02 -0.03 0.05 -0.04 2.88 2.88 1f22A6 ASN 56 HB3 -0.02 -0.01 -0.06 -0.04 2.79 2.66 1f22A6 ASN 56 HD21 0.09 0.36 -0.19 -0.04 7.03 7.24 1f22A6 ASN 56 HD22 0.05 -0.06 -0.08 -0.04 7.74 7.61 1f22A6 ASN 57 H 0.03 0.35 -0.38 -0.55 8.53 7.98 1f22A6 ASN 57 HA 0.02 -0.01 0.34 -0.75 4.76 4.36 1f22A6 ASN 57 HB2 0.01 0.16 -0.17 -0.04 2.88 2.84 1f22A6 ASN 57 HB3 0.00 0.08 0.09 -0.04 2.79 2.92 1f22A6 ASN 57 HD21 0.01 0.09 0.03 -0.04 7.03 7.13 1f22A6 ASN 57 HD22 0.01 -0.08 -0.04 -0.04 7.74 7.59 1f22A6 GLY 58 H 0.01 0.14 0.02 -0.55 8.43 8.05 1f22A6 GLY 58 HA2 -0.01 0.14 0.74 -0.51 4.01 4.38 1f22A6 GLY 58 HA3 -0.02 -0.05 0.26 -0.51 4.01 3.69 1f22A6 PRO 59 HA 0.02 0.11 0.34 -0.51 4.44 4.40 1f22A6 PRO 59 HB2 0.04 -0.05 -0.31 -0.04 2.28 1.92 1f22A6 PRO 59 HB3 0.02 0.21 -0.08 -0.04 2.02 2.13 1f22A6 PRO 59 HG2 0.06 0.04 -0.10 -0.04 2.03 1.99 1f22A6 PRO 59 HG3 0.04 -0.06 -0.04 -0.04 2.03 1.94 1f22A6 PRO 59 HD2 0.01 0.06 0.15 -0.04 3.68 3.85 1f22A6 PRO 59 HD3 -0.03 0.14 0.13 -0.04 3.65 3.86 1f22A6 THR 60 H 0.03 0.12 0.11 -0.55 8.28 7.99 1f22A6 THR 60 HA 0.02 0.23 0.51 -0.75 4.39 4.40 1f22A6 THR 60 HB 0.02 0.06 -0.01 -0.04 4.32 4.35 1f22A6 THR 60 HG23 0.02 -0.03 -0.06 -0.04 1.22 1.11 1f22A6 LYS 61 H 0.04 0.10 0.07 -0.55 8.42 8.08 1f22A6 LYS 61 HA 0.04 0.20 0.61 -0.75 4.32 4.41 1f22A6 LYS 61 HB2 0.03 0.00 0.10 -0.04 1.87 1.96 1f22A6 LYS 61 HB3 0.03 0.11 0.04 -0.04 1.79 1.92 1f22A6 LYS 61 HG2 0.03 0.01 0.09 -0.04 1.46 1.55 1f22A6 LYS 61 HG3 0.03 -0.05 0.10 -0.04 1.46 1.50 1f22A6 LYS 61 HD2 0.02 0.01 0.01 -0.04 1.69 1.69 1f22A6 LYS 61 HD3 0.02 0.05 -0.03 -0.04 1.68 1.68 1f22A6 LYS 61 HE2 0.02 0.02 -0.00 -0.04 2.99 2.99 1f22A6 LYS 61 HE3 0.02 -0.03 0.00 -0.04 2.99 2.94 1f22A6 CYS 62 H 0.05 0.19 0.17 -0.55 8.50 8.37 1f22A6 CYS 62 HA 0.11 0.17 0.62 -0.75 4.58 4.71 1f22A6 CYS 62 HB2 0.07 0.09 0.09 -0.04 2.97 3.19 1f22A6 CYS 62 HB3 0.14 -0.10 0.21 -0.04 2.97 3.18 1f22A6 GLY 63 H 0.11 0.11 0.16 -0.55 8.43 8.25 1f22A6 GLY 63 HA2 0.06 0.13 0.32 -0.51 4.01 4.01 1f22A6 GLY 63 HA3 0.04 0.14 0.50 -0.51 4.01 4.18 1f22A6 GLY 64 H 0.06 -0.17 0.04 -0.55 8.43 7.82 1f22A6 GLY 64 HA2 0.02 0.25 0.64 -0.51 4.01 4.41 1f22A6 GLY 64 HA3 0.04 0.02 0.19 -0.51 4.01 3.76 1f22A6 CYS 65 H -0.00 -0.07 0.13 -0.55 8.50 8.01 1f22A6 CYS 65 HA 0.02 0.29 0.67 -0.75 4.58 4.80 1f22A6 CYS 65 HB2 -0.29 -0.07 0.05 -0.04 2.97 2.62 1f22A6 CYS 65 HB3 -0.08 0.05 -0.01 -0.04 2.97 2.90 1f22A6 HIS 66 H -0.09 -0.08 0.11 -0.55 8.41 7.80 1f22A6 HIS 66 HA 0.07 0.08 0.42 -0.75 4.63 4.44 1f22A6 HIS 66 HB2 0.06 -0.05 0.15 -0.04 3.26 3.38 1f22A6 HIS 66 HB3 0.06 0.14 -0.21 -0.04 3.20 3.14 1f22A6 HIS 66 HD2 0.11 -0.00 0.05 -0.04 6.97 7.08 1f22A6 HIS 66 HE1 0.11 -0.03 -0.07 -0.04 7.75 7.72 1f22A6 ILE 67 H 0.11 0.28 0.04 -0.55 8.25 8.13 1f22A6 ILE 67 HA 0.06 0.06 0.49 -0.75 4.18 4.04 1f22A6 ILE 67 HB 0.06 0.13 0.25 -0.04 1.89 2.28 1f22A6 ILE 67 HG12 0.06 0.05 0.11 -0.04 1.49 1.67 1f22A6 ILE 67 HG13 0.04 -0.01 0.08 -0.04 1.21 1.27 1f22A6 ILE 67 HG23 0.03 -0.01 0.02 -0.04 0.93 0.93 1f22A6 ILE 67 HD13 0.04 -0.01 -0.18 -0.04 0.88 0.69 1f22A6 LYS 68 H 0.08 0.53 -0.08 -0.55 8.42 8.40 1f22A6 LYS 68 HA 0.04 0.14 0.18 -0.75 4.32 3.93 1f22A6 LYS 68 HB2 0.05 0.15 -0.10 -0.04 1.87 1.93 1f22A6 LYS 68 HB3 0.04 -0.09 -0.02 -0.04 1.79 1.68 1f22A6 LYS 68 HG2 0.02 -0.03 0.12 -0.04 1.46 1.54 1f22A6 LYS 68 HG3 0.02 0.12 0.13 -0.04 1.46 1.68 1f22A6 LYS 68 HD2 0.00 -0.00 0.06 -0.04 1.69 1.72 1f22A6 LYS 68 HD3 0.02 -0.07 0.06 -0.04 1.68 1.64 1f22A6 LYS 68 HE2 0.01 0.02 0.04 -0.04 2.99 3.02 1f22A6 LYS 68 HE3 0.01 -0.03 0.03 -0.04 2.99 2.96