============================================================================= 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 6.304 -0.128 2.523 -99.200 -91.000 PHE 15 1.000 5.964 0.095 -1.486 -99.200 -91.000 HIS 17 0.900 5.889 4.706 -6.378 -99.200 -91.000 HIS 20 0.900 -1.184 -0.369 -5.786 -99.200 -91.000 HIS 30 0.900 3.223 9.923 -3.187 -99.200 -91.000 HIS 45 0.900 -1.911 -4.638 9.187 -99.200 -91.000 HIS 53 0.900 -5.351 -2.665 -1.010 -99.200 -91.000 HIS 66 0.900 2.775 -8.217 5.931 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1f22A2 ALA 1 HA -0.01 0.01 0.19 -0.75 4.34 3.78 1f22A2 ALA 1 HB3 0.01 0.01 0.10 -0.04 1.41 1.48 1f22A2 ASP 2 H -0.02 0.24 0.20 -0.55 8.40 8.27 1f22A2 ASP 2 HA 0.04 0.06 0.85 -0.75 4.63 4.83 1f22A2 ASP 2 HB2 0.00 -0.16 0.11 -0.04 2.71 2.62 1f22A2 ASP 2 HB3 0.00 0.12 -0.15 -0.04 2.70 2.63 1f22A2 VAL 3 H -0.07 0.35 0.29 -0.55 8.24 8.26 1f22A2 VAL 3 HA -0.20 0.09 0.92 -0.75 4.13 4.18 1f22A2 VAL 3 HB -0.07 -0.04 -0.04 -0.04 2.12 1.94 1f22A2 VAL 3 HG13 -0.08 0.01 0.00 -0.04 0.97 0.86 1f22A2 VAL 3 HG23 -0.15 0.02 -0.20 -0.04 0.95 0.57 1f22A2 VAL 4 H -0.82 0.69 0.35 -0.55 8.24 7.92 1f22A2 VAL 4 HA -0.34 0.16 0.72 -0.75 4.13 3.91 1f22A2 VAL 4 HB -1.61 -0.00 0.00 -0.04 2.12 0.47 1f22A2 VAL 4 HG13 -0.13 -0.01 -0.05 -0.04 0.97 0.74 1f22A2 VAL 4 HG23 -0.26 -0.01 -0.18 -0.04 0.95 0.46 1f22A2 THR 5 H -0.21 0.30 0.20 -0.55 8.28 8.02 1f22A2 THR 5 HA -0.15 0.29 0.56 -0.75 4.39 4.34 1f22A2 THR 5 HB -0.09 0.05 0.05 -0.04 4.32 4.29 1f22A2 THR 5 HG23 -0.03 0.02 -0.04 -0.04 1.22 1.13 1f22A2 TYR 6 H -0.09 0.37 0.19 -0.55 8.29 8.21 1f22A2 TYR 6 HA 0.12 0.13 0.61 -0.75 4.56 4.66 1f22A2 TYR 6 HB2 0.07 -0.11 0.05 -0.04 3.06 3.03 1f22A2 TYR 6 HB3 0.04 0.09 0.02 -0.04 2.98 3.09 1f22A2 TYR 6 HD2 0.00 -0.00 -0.03 -0.04 7.15 7.08 1f22A2 TYR 6 HE2 -0.37 -0.02 -0.06 -0.04 6.85 6.35 1f22A2 GLU 7 H 0.14 -0.13 -0.04 -0.55 8.60 8.02 1f22A2 GLU 7 HA 0.09 -0.08 0.41 -0.75 4.29 3.95 1f22A2 GLU 7 HB2 0.06 0.03 -0.08 -0.04 2.09 2.06 1f22A2 GLU 7 HB3 0.07 0.17 0.31 -0.04 1.99 2.51 1f22A2 GLU 7 HG2 0.05 -0.07 -0.05 -0.04 2.34 2.23 1f22A2 GLU 7 HG3 0.04 0.00 0.03 -0.04 2.34 2.38 1f22A2 ASN 8 H 0.08 0.30 0.23 -0.55 8.53 8.59 1f22A2 ASN 8 HA 0.06 0.19 0.63 -0.75 4.76 4.90 1f22A2 ASN 8 HB2 0.19 -0.02 -0.12 -0.04 2.88 2.89 1f22A2 ASN 8 HB3 0.07 -0.13 -0.02 -0.04 2.79 2.67 1f22A2 ASN 8 HD21 0.22 -0.34 -0.72 -0.04 7.03 6.15 1f22A2 ASN 8 HD22 0.21 0.11 -0.29 -0.04 7.74 7.73 1f22A2 LYS 9 H 0.02 0.19 0.15 -0.55 8.42 8.22 1f22A2 LYS 9 HA 0.01 0.15 0.39 -0.75 4.32 4.12 1f22A2 LYS 9 HB2 -0.00 -0.02 0.14 -0.04 1.87 1.94 1f22A2 LYS 9 HB3 -0.02 0.06 -0.03 -0.04 1.79 1.76 1f22A2 LYS 9 HG2 -0.01 0.03 0.02 -0.04 1.46 1.46 1f22A2 LYS 9 HG3 -0.00 0.05 0.08 -0.04 1.46 1.55 1f22A2 LYS 9 HD2 0.00 0.04 0.01 -0.04 1.69 1.70 1f22A2 LYS 9 HD3 0.01 -0.04 -0.03 -0.04 1.68 1.58 1f22A2 LYS 9 HE2 0.00 -0.06 0.01 -0.04 2.99 2.91 1f22A2 LYS 9 HE3 -0.00 0.03 0.01 -0.04 2.99 2.98 1f22A2 LYS 10 H -0.04 -0.08 -0.23 -0.55 8.42 7.52 1f22A2 LYS 10 HA -0.08 0.13 0.49 -0.75 4.32 4.10 1f22A2 LYS 10 HB2 -0.32 -0.07 -0.01 -0.04 1.87 1.43 1f22A2 LYS 10 HB3 -0.34 0.06 -0.08 -0.04 1.79 1.40 1f22A2 LYS 10 HG2 -0.17 -0.12 0.03 -0.04 1.46 1.16 1f22A2 LYS 10 HG3 -0.60 0.01 -0.02 -0.04 1.46 0.82 1f22A2 LYS 10 HD2 -0.18 0.01 -0.01 -0.04 1.69 1.46 1f22A2 LYS 10 HD3 -0.23 0.03 -0.01 -0.04 1.68 1.43 1f22A2 LYS 10 HE2 -0.09 0.07 -0.01 -0.04 2.99 2.92 1f22A2 LYS 10 HE3 -0.09 -0.09 -0.10 -0.04 2.99 2.67 1f22A2 GLY 11 H 0.06 -0.06 -0.19 -0.55 8.43 7.69 1f22A2 GLY 11 HA2 0.04 0.09 0.24 -0.51 4.01 3.87 1f22A2 GLY 11 HA3 0.07 0.22 0.33 -0.51 4.01 4.11 1f22A2 ASN 12 H 0.09 0.41 0.16 -0.55 8.53 8.64 1f22A2 ASN 12 HA 0.13 -0.16 0.35 -0.75 4.76 4.33 1f22A2 ASN 12 HB2 0.06 0.26 -0.08 -0.04 2.88 3.08 1f22A2 ASN 12 HB3 0.06 -0.17 0.15 -0.04 2.79 2.80 1f22A2 ASN 12 HD21 0.03 0.06 -0.02 -0.04 7.03 7.06 1f22A2 ASN 12 HD22 0.02 0.03 -0.03 -0.04 7.74 7.72 1f22A2 VAL 13 H 0.10 0.02 0.09 -0.55 8.24 7.90 1f22A2 VAL 13 HA -0.01 0.34 0.23 -0.75 4.13 3.95 1f22A2 VAL 13 HB 0.27 -0.17 0.09 -0.04 2.12 2.26 1f22A2 VAL 13 HG13 0.06 0.01 -0.26 -0.04 0.97 0.75 1f22A2 VAL 13 HG23 -0.03 -0.01 -0.21 -0.04 0.95 0.65 1f22A2 THR 14 H 0.00 0.52 0.21 -0.55 8.28 8.46 1f22A2 THR 14 HA -0.07 0.15 0.98 -0.75 4.39 4.70 1f22A2 THR 14 HB -0.03 -0.03 0.13 -0.04 4.32 4.35 1f22A2 THR 14 HG23 -0.01 0.04 0.09 -0.04 1.22 1.30 1f22A2 PHE 15 H -0.28 0.75 0.33 -0.55 8.34 8.59 1f22A2 PHE 15 HA -0.12 0.11 0.73 -0.75 4.62 4.58 1f22A2 PHE 15 HB2 -0.19 0.09 0.02 -0.04 3.15 3.03 1f22A2 PHE 15 HB3 -0.18 -0.00 -0.12 -0.04 3.06 2.71 1f22A2 PHE 15 HD2 -0.43 0.11 -0.18 -0.04 7.28 6.74 1f22A2 PHE 15 HE2 -0.72 -0.02 -0.21 -0.04 7.38 6.38 1f22A2 PHE 15 HZ -0.17 0.03 -0.11 -0.04 7.32 7.03 1f22A2 ASP 16 H 0.02 0.20 0.10 -0.55 8.40 8.17 1f22A2 ASP 16 HA -0.02 0.04 0.77 -0.75 4.63 4.67 1f22A2 ASP 16 HB2 0.28 0.06 0.15 -0.04 2.71 3.16 1f22A2 ASP 16 HB3 0.31 -0.13 -0.01 -0.04 2.70 2.83 1f22A2 HIS 17 H 0.07 0.63 0.45 -0.55 8.41 9.01 1f22A2 HIS 17 HA 0.09 0.19 0.75 -0.75 4.63 4.91 1f22A2 HIS 17 HB2 -0.10 0.02 -0.13 -0.04 3.26 3.01 1f22A2 HIS 17 HB3 -0.03 -0.05 -0.03 -0.04 3.20 3.04 1f22A2 HIS 17 HD2 0.20 0.01 -0.02 -0.04 6.97 7.11 1f22A2 HIS 17 HE1 0.08 0.01 -0.05 -0.04 7.75 7.75 1f22A2 LYS 18 H 0.05 0.38 0.32 -0.55 8.42 8.62 1f22A2 LYS 18 HA -0.14 0.12 0.40 -0.75 4.32 3.95 1f22A2 LYS 18 HB2 -0.03 0.15 0.21 -0.04 1.87 2.16 1f22A2 LYS 18 HB3 0.00 -0.05 0.33 -0.04 1.79 2.03 1f22A2 LYS 18 HG2 -0.02 0.01 -0.06 -0.04 1.46 1.34 1f22A2 LYS 18 HG3 -0.01 0.08 0.01 -0.04 1.46 1.49 1f22A2 LYS 18 HD2 -0.00 0.04 -0.03 -0.04 1.69 1.66 1f22A2 LYS 18 HD3 0.01 -0.17 -0.04 -0.04 1.68 1.44 1f22A2 LYS 18 HE2 -0.00 -0.02 -0.23 -0.04 2.99 2.69 1f22A2 LYS 18 HE3 -0.01 0.05 -0.06 -0.04 2.99 2.93 1f22A2 ALA 19 H 0.04 0.15 0.01 -0.55 8.40 8.06 1f22A2 ALA 19 HA 0.02 0.11 0.44 -0.75 4.34 4.16 1f22A2 ALA 19 HB3 0.08 -0.00 0.03 -0.04 1.41 1.48 1f22A2 HIS 20 H 0.27 0.07 -0.51 -0.55 8.41 7.70 1f22A2 HIS 20 HA 0.03 0.04 0.35 -0.75 4.63 4.31 1f22A2 HIS 20 HB2 0.10 0.16 -0.00 -0.04 3.26 3.48 1f22A2 HIS 20 HB3 0.06 -0.02 -0.07 -0.04 3.20 3.13 1f22A2 HIS 20 HD2 0.07 0.00 -0.03 -0.04 6.97 6.97 1f22A2 HIS 20 HE1 0.10 -0.03 0.02 -0.04 7.75 7.79 1f22A2 ALA 21 H 0.07 0.40 -0.39 -0.55 8.40 7.93 1f22A2 ALA 21 HA 0.04 -0.09 0.19 -0.75 4.34 3.73 1f22A2 ALA 21 HB3 -0.07 0.04 0.13 -0.04 1.41 1.46 1f22A2 GLU 22 H 0.00 0.56 -0.00 -0.55 8.60 8.61 1f22A2 GLU 22 HA -0.01 0.06 0.40 -0.75 4.29 3.99 1f22A2 GLU 22 HB2 -0.01 -0.02 0.03 -0.04 2.09 2.05 1f22A2 GLU 22 HB3 -0.01 -0.05 0.09 -0.04 1.99 1.98 1f22A2 GLU 22 HG2 -0.00 -0.00 0.12 -0.04 2.34 2.41 1f22A2 GLU 22 HG3 -0.01 0.08 0.12 -0.04 2.34 2.50 1f22A2 LYS 23 H -0.01 0.54 -0.10 -0.55 8.42 8.29 1f22A2 LYS 23 HA -0.02 0.03 0.40 -0.75 4.32 3.97 1f22A2 LYS 23 HB2 -0.08 -0.00 0.07 -0.04 1.87 1.82 1f22A2 LYS 23 HB3 -0.06 -0.02 0.00 -0.04 1.79 1.67 1f22A2 LYS 23 HG2 -0.03 0.10 0.04 -0.04 1.46 1.53 1f22A2 LYS 23 HG3 -0.06 -0.08 -0.05 -0.04 1.46 1.23 1f22A2 LYS 23 HD2 -0.03 0.04 0.02 -0.04 1.69 1.68 1f22A2 LYS 23 HD3 -0.02 -0.02 -0.06 -0.04 1.68 1.54 1f22A2 LYS 23 HE2 -0.02 -0.01 -0.02 -0.04 2.99 2.91 1f22A2 LYS 23 HE3 -0.02 -0.05 -0.02 -0.04 2.99 2.86 1f22A2 LEU 24 H -0.01 0.52 -0.18 -0.55 8.37 8.16 1f22A2 LEU 24 HA -0.01 0.10 0.66 -0.75 4.35 4.35 1f22A2 LEU 24 HB2 0.03 -0.00 0.05 -0.04 1.64 1.68 1f22A2 LEU 24 HB3 0.01 -0.12 0.00 -0.04 1.64 1.49 1f22A2 LEU 24 HG -0.06 0.03 0.04 -0.04 1.64 1.61 1f22A2 LEU 24 HD13 0.07 -0.04 -0.06 -0.04 0.93 0.86 1f22A2 LEU 24 HD23 -0.05 0.01 -0.10 -0.04 0.89 0.71 1f22A2 GLY 25 H 0.02 0.54 0.05 -0.55 8.43 8.49 1f22A2 GLY 25 HA2 0.01 0.11 0.38 -0.51 4.01 3.99 1f22A2 GLY 25 HA3 0.01 -0.03 0.68 -0.51 4.01 4.17 1f22A2 CYS 26 H 0.03 -0.03 -0.02 -0.55 8.50 7.94 1f22A2 CYS 26 HA 0.09 0.04 0.45 -0.75 4.58 4.40 1f22A2 CYS 26 HB2 0.02 0.19 -0.21 -0.04 2.97 2.93 1f22A2 CYS 26 HB3 0.04 0.08 0.00 -0.04 2.97 3.05 1f22A2 ASP 27 H 0.04 0.08 0.15 -0.55 8.40 8.12 1f22A2 ASP 27 HA 0.04 0.21 0.33 -0.75 4.63 4.46 1f22A2 ASP 27 HB2 0.02 0.07 -0.03 -0.04 2.71 2.72 1f22A2 ASP 27 HB3 0.02 0.06 0.12 -0.04 2.70 2.85 1f22A2 ALA 28 H 0.03 -0.11 -0.40 -0.55 8.40 7.37 1f22A2 ALA 28 HA 0.01 0.07 0.26 -0.75 4.34 3.93 1f22A2 ALA 28 HB3 0.03 0.01 -0.08 -0.04 1.41 1.32 1f22A2 CYS 29 H 0.04 0.43 -0.28 -0.55 8.50 8.15 1f22A2 CYS 29 HA -0.07 0.15 0.81 -0.75 4.58 4.71 1f22A2 CYS 29 HB2 -0.12 0.03 -0.01 -0.04 2.97 2.82 1f22A2 CYS 29 HB3 -0.24 -0.07 -0.01 -0.04 2.97 2.60 1f22A2 HIS 30 H 0.14 0.60 0.10 -0.55 8.41 8.70 1f22A2 HIS 30 HA 0.03 0.12 0.77 -0.75 4.63 4.78 1f22A2 HIS 30 HB2 0.04 -0.01 -0.00 -0.04 3.26 3.25 1f22A2 HIS 30 HB3 0.03 0.01 -0.26 -0.04 3.20 2.94 1f22A2 HIS 30 HD2 0.09 0.02 -0.03 -0.04 6.97 7.00 1f22A2 HIS 30 HE1 0.10 -0.10 -0.12 -0.04 7.75 7.58 1f22A2 GLU 31 H 0.09 0.15 -0.03 -0.55 8.60 8.26 1f22A2 GLU 31 HA 0.05 0.15 0.59 -0.75 4.29 4.32 1f22A2 GLU 31 HB2 0.03 -0.00 0.17 -0.04 2.09 2.25 1f22A2 GLU 31 HB3 0.03 0.02 0.13 -0.04 1.99 2.12 1f22A2 GLU 31 HG2 0.02 0.05 -0.05 -0.04 2.34 2.32 1f22A2 GLU 31 HG3 0.03 0.05 -0.10 -0.04 2.34 2.28 1f22A2 GLY 32 H 0.03 0.11 0.09 -0.55 8.43 8.11 1f22A2 GLY 32 HA2 0.02 0.04 0.20 -0.51 4.01 3.75 1f22A2 GLY 32 HA3 0.02 0.01 0.28 -0.51 4.01 3.81 1f22A2 THR 33 H 0.04 0.17 -0.28 -0.55 8.28 7.66 1f22A2 THR 33 HA -0.01 0.16 0.53 -0.75 4.39 4.31 1f22A2 THR 33 HB 0.02 -0.03 -0.08 -0.04 4.32 4.19 1f22A2 THR 33 HG23 -0.00 -0.02 -0.06 -0.04 1.22 1.09 1f22A2 PRO 34 HA -0.01 0.11 0.29 -0.51 4.44 4.32 1f22A2 PRO 34 HB2 -0.50 -0.04 -0.04 -0.04 2.28 1.66 1f22A2 PRO 34 HB3 -0.87 0.07 0.01 -0.04 2.02 1.19 1f22A2 PRO 34 HG2 -0.11 -0.09 0.13 -0.04 2.03 1.93 1f22A2 PRO 34 HG3 -0.17 0.09 0.05 -0.04 2.03 1.97 1f22A2 PRO 34 HD2 -0.05 0.11 0.18 -0.04 3.68 3.88 1f22A2 PRO 34 HD3 -0.08 0.23 0.05 -0.04 3.65 3.80 1f22A2 ALA 35 H -0.03 0.10 0.01 -0.55 8.40 7.94 1f22A2 ALA 35 HA 0.02 -0.03 0.25 -0.75 4.34 3.83 1f22A2 ALA 35 HB3 0.02 0.03 -0.07 -0.04 1.41 1.35 1f22A2 LYS 36 H 0.08 -0.07 -0.21 -0.55 8.42 7.66 1f22A2 LYS 36 HA 0.13 -0.15 0.33 -0.75 4.32 3.88 1f22A2 LYS 36 HB2 0.05 -0.11 -0.24 -0.04 1.87 1.53 1f22A2 LYS 36 HB3 0.05 0.16 0.12 -0.04 1.79 2.08 1f22A2 LYS 36 HG2 0.07 -0.08 0.01 -0.04 1.46 1.41 1f22A2 LYS 36 HG3 0.05 -0.02 -0.03 -0.04 1.46 1.42 1f22A2 LYS 36 HD2 0.06 -0.02 -0.23 -0.04 1.69 1.46 1f22A2 LYS 36 HD3 0.07 -0.08 -0.08 -0.04 1.68 1.55 1f22A2 LYS 36 HE2 0.04 -0.08 -0.02 -0.04 2.99 2.88 1f22A2 LYS 36 HE3 0.03 0.07 -0.02 -0.04 2.99 3.03 1f22A2 ILE 37 H 0.10 -0.04 0.01 -0.55 8.25 7.77 1f22A2 ILE 37 HA 0.02 0.28 0.71 -0.75 4.18 4.44 1f22A2 ILE 37 HB -0.05 -0.14 0.15 -0.04 1.89 1.81 1f22A2 ILE 37 HG12 0.02 -0.09 -0.00 -0.04 1.49 1.38 1f22A2 ILE 37 HG13 -0.17 -0.00 -0.00 -0.04 1.21 0.99 1f22A2 ILE 37 HG23 -0.07 0.02 -0.00 -0.04 0.93 0.84 1f22A2 ILE 37 HD13 -0.05 0.07 -0.11 -0.04 0.88 0.75 1f22A2 ALA 38 H -0.08 0.03 0.05 -0.55 8.40 7.86 1f22A2 ALA 38 HA -0.06 0.08 0.42 -0.75 4.34 4.02 1f22A2 ALA 38 HB3 -0.04 0.06 -0.06 -0.04 1.41 1.33 1f22A2 ILE 39 H -0.26 0.12 0.13 -0.55 8.25 7.69 1f22A2 ILE 39 HA -0.23 0.03 0.60 -0.75 4.18 3.83 1f22A2 ILE 39 HB -0.88 0.02 0.16 -0.04 1.89 1.15 1f22A2 ILE 39 HG12 -0.19 -0.12 0.10 -0.04 1.49 1.23 1f22A2 ILE 39 HG13 -0.21 0.06 0.02 -0.04 1.21 1.04 1f22A2 ILE 39 HG23 -0.34 -0.01 -0.11 -0.04 0.93 0.42 1f22A2 ILE 39 HD13 -0.14 0.03 -0.00 -0.04 0.88 0.73 1f22A2 ASP 40 H -0.18 0.10 0.31 -0.55 8.40 8.09 1f22A2 ASP 40 HA -0.19 0.23 0.79 -0.75 4.63 4.70 1f22A2 ASP 40 HB2 -0.07 -0.03 0.14 -0.04 2.71 2.71 1f22A2 ASP 40 HB3 -0.10 0.20 0.03 -0.04 2.70 2.78 1f22A2 LYS 41 H -0.05 0.25 0.11 -0.55 8.42 8.18 1f22A2 LYS 41 HA 0.09 0.06 0.37 -0.75 4.32 4.08 1f22A2 LYS 41 HB2 -0.02 0.09 0.03 -0.04 1.87 1.93 1f22A2 LYS 41 HB3 0.01 0.03 0.14 -0.04 1.79 1.93 1f22A2 LYS 41 HG2 -0.03 -0.19 0.12 -0.04 1.46 1.32 1f22A2 LYS 41 HG3 -0.02 0.09 0.02 -0.04 1.46 1.51 1f22A2 LYS 41 HD2 -0.01 -0.00 0.09 -0.04 1.69 1.72 1f22A2 LYS 41 HD3 -0.02 0.06 0.05 -0.04 1.68 1.73 1f22A2 LYS 41 HE2 -0.02 0.04 0.02 -0.04 2.99 2.99 1f22A2 LYS 41 HE3 -0.02 -0.01 0.03 -0.04 2.99 2.94 1f22A2 LYS 42 H -0.02 0.07 -0.25 -0.55 8.42 7.66 1f22A2 LYS 42 HA 0.01 0.13 0.35 -0.75 4.32 4.05 1f22A2 LYS 42 HB2 -0.02 0.02 0.08 -0.04 1.87 1.91 1f22A2 LYS 42 HB3 -0.03 -0.09 0.10 -0.04 1.79 1.73 1f22A2 LYS 42 HG2 -0.01 0.03 -0.17 -0.04 1.46 1.27 1f22A2 LYS 42 HG3 -0.01 0.03 -0.01 -0.04 1.46 1.44 1f22A2 LYS 42 HD2 -0.01 0.05 -0.02 -0.04 1.69 1.66 1f22A2 LYS 42 HD3 -0.01 -0.00 0.00 -0.04 1.68 1.62 1f22A2 LYS 42 HE2 -0.02 0.01 -0.02 -0.04 2.99 2.92 1f22A2 LYS 42 HE3 -0.02 0.04 -0.01 -0.04 2.99 2.97 1f22A2 SER 43 H -0.04 0.04 -0.06 -0.55 8.46 7.85 1f22A2 SER 43 HA -0.03 0.11 0.26 -0.75 4.49 4.07 1f22A2 SER 43 HB2 -0.10 -0.16 0.20 -0.04 3.95 3.85 1f22A2 SER 43 HB3 -0.06 0.13 0.03 -0.04 3.93 3.99 1f22A2 ALA 44 H -0.06 0.60 -0.10 -0.55 8.40 8.29 1f22A2 ALA 44 HA -0.07 -0.19 0.35 -0.75 4.34 3.67 1f22A2 ALA 44 HB3 -0.01 0.02 -0.10 -0.04 1.41 1.29 1f22A2 HIS 45 H 0.14 0.54 -0.18 -0.55 8.41 8.38 1f22A2 HIS 45 HA 0.02 0.01 0.54 -0.75 4.63 4.44 1f22A2 HIS 45 HB2 0.01 0.20 0.14 -0.04 3.26 3.57 1f22A2 HIS 45 HB3 0.01 0.02 0.08 -0.04 3.20 3.27 1f22A2 HIS 45 HD2 0.06 -0.03 -0.01 -0.04 6.97 6.94 1f22A2 HIS 45 HE1 0.08 -0.03 -0.01 -0.04 7.75 7.76 1f22A2 LYS 46 H 0.04 0.26 -0.40 -0.55 8.42 7.76 1f22A2 LYS 46 HA 0.03 0.06 0.60 -0.75 4.32 4.25 1f22A2 LYS 46 HB2 0.02 -0.03 0.05 -0.04 1.87 1.87 1f22A2 LYS 46 HB3 0.00 -0.06 0.15 -0.04 1.79 1.85 1f22A2 LYS 46 HG2 0.01 -0.00 -0.01 -0.04 1.46 1.41 1f22A2 LYS 46 HG3 -0.00 -0.08 -0.04 -0.04 1.46 1.30 1f22A2 LYS 46 HD2 -0.01 0.02 -0.01 -0.04 1.69 1.65 1f22A2 LYS 46 HD3 -0.00 0.01 -0.20 -0.04 1.68 1.44 1f22A2 LYS 46 HE2 -0.01 0.02 -0.03 -0.04 2.99 2.93 1f22A2 LYS 46 HE3 -0.01 -0.03 -0.04 -0.04 2.99 2.88 1f22A2 ASP 47 H -0.01 0.48 -0.04 -0.55 8.40 8.28 1f22A2 ASP 47 HA -0.02 0.07 0.33 -0.75 4.63 4.26 1f22A2 ASP 47 HB2 -0.02 -0.07 0.01 -0.04 2.71 2.60 1f22A2 ASP 47 HB3 -0.02 -0.00 0.01 -0.04 2.70 2.65 1f22A2 ALA 48 H -0.04 0.16 -0.27 -0.55 8.40 7.71 1f22A2 ALA 48 HA -0.05 0.19 0.13 -0.75 4.34 3.86 1f22A2 ALA 48 HB3 -0.07 -0.01 -0.02 -0.04 1.41 1.26 1f22A2 CYS 49 H -0.05 0.16 0.18 -0.55 8.50 8.26 1f22A2 CYS 49 HA 0.10 0.15 0.65 -0.75 4.58 4.72 1f22A2 CYS 49 HB2 -0.04 0.02 0.11 -0.04 2.97 3.02 1f22A2 CYS 49 HB3 0.11 0.03 0.04 -0.04 2.97 3.11 1f22A2 LYS 50 H -0.08 0.57 0.12 -0.55 8.42 8.48 1f22A2 LYS 50 HA 0.03 0.06 0.35 -0.75 4.32 4.01 1f22A2 LYS 50 HB2 -0.33 -0.13 0.06 -0.04 1.87 1.43 1f22A2 LYS 50 HB3 -0.12 0.17 0.22 -0.04 1.79 2.01 1f22A2 LYS 50 HG2 -0.01 0.06 0.02 -0.04 1.46 1.49 1f22A2 LYS 50 HG3 -0.09 -0.10 0.02 -0.04 1.46 1.25 1f22A2 LYS 50 HD2 0.06 -0.08 0.04 -0.04 1.69 1.67 1f22A2 LYS 50 HD3 -0.00 -0.04 0.10 -0.04 1.68 1.70 1f22A2 LYS 50 HE2 0.03 -0.04 0.05 -0.04 2.99 3.00 1f22A2 LYS 50 HE3 0.08 -0.04 0.08 -0.04 2.99 3.07 1f22A2 THR 51 H 0.03 0.45 -0.31 -0.55 8.28 7.90 1f22A2 THR 51 HA 0.00 0.13 0.29 -0.75 4.39 4.06 1f22A2 THR 51 HB -0.01 0.24 -0.14 -0.04 4.32 4.37 1f22A2 THR 51 HG23 -0.04 -0.02 -0.29 -0.04 1.22 0.83 1f22A2 CYS 52 H -0.09 0.22 0.00 -0.55 8.50 8.08 1f22A2 CYS 52 HA -0.10 0.12 0.42 -0.75 4.58 4.28 1f22A2 CYS 52 HB2 -0.17 0.23 0.22 -0.04 2.97 3.21 1f22A2 CYS 52 HB3 -0.50 -0.04 0.10 -0.04 2.97 2.49 1f22A2 HIS 53 H -0.23 0.18 -0.06 -0.55 8.41 7.75 1f22A2 HIS 53 HA 0.00 0.03 0.28 -0.75 4.63 4.19 1f22A2 HIS 53 HB2 0.00 0.02 0.13 -0.04 3.26 3.37 1f22A2 HIS 53 HB3 0.01 -0.04 0.08 -0.04 3.20 3.20 1f22A2 HIS 53 HD2 0.03 0.02 -0.06 -0.04 6.97 6.92 1f22A2 HIS 53 HE1 0.04 -0.11 0.09 -0.04 7.75 7.72 1f22A2 LYS 54 H -0.01 0.71 -0.20 -0.55 8.42 8.37 1f22A2 LYS 54 HA 0.03 0.20 0.47 -0.75 4.32 4.27 1f22A2 LYS 54 HB2 0.00 0.06 0.11 -0.04 1.87 2.00 1f22A2 LYS 54 HB3 0.01 -0.04 0.23 -0.04 1.79 1.95 1f22A2 LYS 54 HG2 0.01 -0.05 0.04 -0.04 1.46 1.43 1f22A2 LYS 54 HG3 0.03 0.10 0.04 -0.04 1.46 1.59 1f22A2 LYS 54 HD2 0.02 -0.05 -0.15 -0.04 1.69 1.46 1f22A2 LYS 54 HD3 0.01 0.05 -0.39 -0.04 1.68 1.32 1f22A2 LYS 54 HE2 -0.00 -0.03 0.02 -0.04 2.99 2.94 1f22A2 LYS 54 HE3 0.01 -0.07 0.00 -0.04 2.99 2.89 1f22A2 SER 55 H 0.02 0.06 -0.10 -0.55 8.46 7.89 1f22A2 SER 55 HA 0.00 0.09 0.42 -0.75 4.49 4.25 1f22A2 SER 55 HB2 -0.01 -0.01 0.19 -0.04 3.95 4.08 1f22A2 SER 55 HB3 -0.01 0.13 0.01 -0.04 3.93 4.03 1f22A2 ASN 56 H 0.02 0.17 -0.04 -0.55 8.53 8.13 1f22A2 ASN 56 HA 0.01 0.06 0.33 -0.75 4.76 4.41 1f22A2 ASN 56 HB2 0.04 -0.03 0.01 -0.04 2.88 2.85 1f22A2 ASN 56 HB3 0.01 0.17 0.31 -0.04 2.79 3.24 1f22A2 ASN 56 HD21 -0.01 0.48 -0.24 -0.04 7.03 7.22 1f22A2 ASN 56 HD22 -0.02 -0.03 -0.23 -0.04 7.74 7.41 1f22A2 ASN 57 H 0.05 0.20 0.09 -0.55 8.53 8.33 1f22A2 ASN 57 HA 0.02 0.13 0.38 -0.75 4.76 4.53 1f22A2 ASN 57 HB2 0.02 -0.02 -0.34 -0.04 2.88 2.50 1f22A2 ASN 57 HB3 0.01 -0.00 -0.08 -0.04 2.79 2.68 1f22A2 ASN 57 HD21 0.01 0.48 0.29 -0.04 7.03 7.77 1f22A2 ASN 57 HD22 0.01 -0.05 0.08 -0.04 7.74 7.73 1f22A2 GLY 58 H 0.01 0.18 0.06 -0.55 8.43 8.14 1f22A2 GLY 58 HA2 0.02 0.22 0.84 -0.51 4.01 4.58 1f22A2 GLY 58 HA3 0.01 0.01 0.32 -0.51 4.01 3.84 1f22A2 PRO 59 HA 0.00 0.07 0.48 -0.51 4.44 4.48 1f22A2 PRO 59 HB2 0.01 -0.07 0.09 -0.04 2.28 2.27 1f22A2 PRO 59 HB3 -0.01 -0.00 0.09 -0.04 2.02 2.06 1f22A2 PRO 59 HG2 0.02 0.05 0.02 -0.04 2.03 2.08 1f22A2 PRO 59 HG3 0.02 0.05 0.03 -0.04 2.03 2.09 1f22A2 PRO 59 HD2 0.02 0.15 0.23 -0.04 3.68 4.04 1f22A2 PRO 59 HD3 0.03 0.21 0.06 -0.04 3.65 3.90 1f22A2 THR 60 H 0.01 0.01 0.17 -0.55 8.28 7.93 1f22A2 THR 60 HA 0.01 0.24 0.60 -0.75 4.39 4.48 1f22A2 THR 60 HB 0.01 0.12 -0.18 -0.04 4.32 4.23 1f22A2 THR 60 HG23 0.01 0.01 -0.00 -0.04 1.22 1.20 1f22A2 LYS 61 H 0.02 0.12 0.02 -0.55 8.42 8.02 1f22A2 LYS 61 HA 0.02 0.06 0.36 -0.75 4.32 4.01 1f22A2 LYS 61 HB2 0.02 -0.02 0.14 -0.04 1.87 1.97 1f22A2 LYS 61 HB3 0.02 0.19 0.26 -0.04 1.79 2.21 1f22A2 LYS 61 HG2 0.01 0.03 -0.04 -0.04 1.46 1.42 1f22A2 LYS 61 HG3 0.01 -0.06 -0.34 -0.04 1.46 1.03 1f22A2 LYS 61 HD2 0.02 -0.03 -0.01 -0.04 1.69 1.63 1f22A2 LYS 61 HD3 0.02 -0.01 0.07 -0.04 1.68 1.72 1f22A2 LYS 61 HE2 0.01 0.01 -0.01 -0.04 2.99 2.96 1f22A2 LYS 61 HE3 0.01 0.01 -0.04 -0.04 2.99 2.93 1f22A2 CYS 62 H 0.04 0.15 0.08 -0.55 8.50 8.22 1f22A2 CYS 62 HA 0.08 0.03 0.34 -0.75 4.58 4.28 1f22A2 CYS 62 HB2 0.06 0.23 0.22 -0.04 2.97 3.43 1f22A2 CYS 62 HB3 0.12 -0.05 0.19 -0.04 2.97 3.19 1f22A2 GLY 63 H 0.09 0.16 0.17 -0.55 8.43 8.30 1f22A2 GLY 63 HA2 0.05 0.18 0.41 -0.51 4.01 4.13 1f22A2 GLY 63 HA3 0.03 0.12 0.17 -0.51 4.01 3.82 1f22A2 GLY 64 H 0.01 0.52 -0.15 -0.55 8.43 8.26 1f22A2 GLY 64 HA2 -0.03 0.07 0.25 -0.51 4.01 3.79 1f22A2 GLY 64 HA3 -0.06 -0.02 0.24 -0.51 4.01 3.66 1f22A2 CYS 65 H -0.04 -0.08 -0.26 -0.55 8.50 7.56 1f22A2 CYS 65 HA -0.07 0.23 0.64 -0.75 4.58 4.63 1f22A2 CYS 65 HB2 -0.29 -0.06 -0.00 -0.04 2.97 2.57 1f22A2 CYS 65 HB3 -0.15 0.02 -0.03 -0.04 2.97 2.77 1f22A2 HIS 66 H -0.04 -0.09 -0.04 -0.55 8.41 7.70 1f22A2 HIS 66 HA 0.05 0.26 0.55 -0.75 4.63 4.73 1f22A2 HIS 66 HB2 0.04 -0.09 0.01 -0.04 3.26 3.17 1f22A2 HIS 66 HB3 0.04 0.03 -0.26 -0.04 3.20 2.96 1f22A2 HIS 66 HD2 0.09 -0.06 -0.01 -0.04 6.97 6.94 1f22A2 HIS 66 HE1 0.11 -0.05 -0.10 -0.04 7.75 7.66 1f22A2 ILE 67 H 0.09 0.47 0.13 -0.55 8.25 8.39 1f22A2 ILE 67 HA 0.04 0.14 0.55 -0.75 4.18 4.16 1f22A2 ILE 67 HB 0.03 -0.00 0.20 -0.04 1.89 2.08 1f22A2 ILE 67 HG12 0.02 -0.01 0.04 -0.04 1.49 1.50 1f22A2 ILE 67 HG13 0.01 -0.06 0.03 -0.04 1.21 1.15 1f22A2 ILE 67 HG23 0.02 -0.01 -0.05 -0.04 0.93 0.85 1f22A2 ILE 67 HD13 0.01 0.03 -0.15 -0.04 0.88 0.73 1f22A2 LYS 68 H 0.05 0.51 0.12 -0.55 8.42 8.54 1f22A2 LYS 68 HA 0.03 0.14 0.39 -0.75 4.32 4.13 1f22A2 LYS 68 HB2 0.04 0.06 -0.40 -0.04 1.87 1.53 1f22A2 LYS 68 HB3 0.04 -0.05 -0.05 -0.04 1.79 1.68 1f22A2 LYS 68 HG2 0.01 -0.04 0.08 -0.04 1.46 1.47 1f22A2 LYS 68 HG3 0.01 0.17 0.11 -0.04 1.46 1.71 1f22A2 LYS 68 HD2 -0.01 -0.02 -0.00 -0.04 1.69 1.61 1f22A2 LYS 68 HD3 0.01 -0.05 0.02 -0.04 1.68 1.62 1f22A2 LYS 68 HE2 0.00 -0.01 0.04 -0.04 2.99 2.98 1f22A2 LYS 68 HE3 -0.01 0.06 0.06 -0.04 2.99 3.06