============================================================================= 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 6.664 -0.147 2.843 -99.200 -91.000 PHE 15 1.000 5.389 -0.008 -1.340 -99.200 -91.000 HIS 17 0.900 6.063 5.141 -5.957 -99.200 -91.000 HIS 20 0.900 -0.809 -0.364 -5.993 -99.200 -91.000 HIS 30 0.900 3.123 10.232 -2.787 -99.200 -91.000 HIS 45 0.900 -1.001 -4.535 9.551 -99.200 -91.000 HIS 53 0.900 -5.129 -2.942 -1.537 -99.200 -91.000 HIS 66 0.900 3.202 -8.531 6.110 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1f22A15 ALA 1 HA 0.01 -0.02 0.17 -0.75 4.34 3.75 1f22A15 ALA 1 HB3 -0.02 -0.01 0.14 -0.04 1.41 1.48 1f22A15 ASP 2 H -0.00 0.10 0.17 -0.55 8.40 8.12 1f22A15 ASP 2 HA 0.05 0.01 0.76 -0.75 4.63 4.69 1f22A15 ASP 2 HB2 -0.00 -0.07 0.12 -0.04 2.71 2.72 1f22A15 ASP 2 HB3 0.00 0.07 0.16 -0.04 2.70 2.90 1f22A15 VAL 3 H -0.06 0.11 0.07 -0.55 8.24 7.82 1f22A15 VAL 3 HA -0.18 0.03 0.76 -0.75 4.13 3.98 1f22A15 VAL 3 HB -0.08 -0.08 0.03 -0.04 2.12 1.94 1f22A15 VAL 3 HG13 -0.08 -0.01 -0.03 -0.04 0.97 0.81 1f22A15 VAL 3 HG23 -0.17 0.05 -0.18 -0.04 0.95 0.60 1f22A15 VAL 4 H -0.64 0.66 0.18 -0.55 8.24 7.89 1f22A15 VAL 4 HA -0.32 0.14 0.51 -0.75 4.13 3.70 1f22A15 VAL 4 HB -1.59 0.01 -0.04 -0.04 2.12 0.45 1f22A15 VAL 4 HG13 -0.31 -0.04 -0.06 -0.04 0.97 0.52 1f22A15 VAL 4 HG23 -0.33 0.01 -0.17 -0.04 0.95 0.42 1f22A15 THR 5 H -0.25 0.29 0.15 -0.55 8.28 7.92 1f22A15 THR 5 HA -0.22 0.27 0.13 -0.75 4.39 3.83 1f22A15 THR 5 HB -0.10 0.08 -0.05 -0.04 4.32 4.21 1f22A15 THR 5 HG23 -0.04 -0.02 -0.16 -0.04 1.22 0.96 1f22A15 TYR 6 H 0.06 0.44 0.17 -0.55 8.29 8.42 1f22A15 TYR 6 HA 0.09 0.16 0.77 -0.75 4.56 4.82 1f22A15 TYR 6 HB2 0.09 -0.06 0.27 -0.04 3.06 3.31 1f22A15 TYR 6 HB3 0.06 0.01 0.07 -0.04 2.98 3.08 1f22A15 TYR 6 HD2 0.03 -0.01 0.07 -0.04 7.15 7.20 1f22A15 TYR 6 HE2 -0.42 -0.04 -0.00 -0.04 6.85 6.35 1f22A15 GLU 7 H 0.12 0.28 -0.06 -0.55 8.60 8.39 1f22A15 GLU 7 HA 0.08 0.04 0.52 -0.75 4.29 4.18 1f22A15 GLU 7 HB2 0.04 0.05 0.05 -0.04 2.09 2.20 1f22A15 GLU 7 HB3 0.04 0.03 0.01 -0.04 1.99 2.03 1f22A15 GLU 7 HG2 0.06 -0.02 0.13 -0.04 2.34 2.46 1f22A15 GLU 7 HG3 0.03 0.04 0.05 -0.04 2.34 2.43 1f22A15 ASN 8 H 0.13 0.37 0.14 -0.55 8.53 8.62 1f22A15 ASN 8 HA 0.06 0.12 0.36 -0.75 4.76 4.55 1f22A15 ASN 8 HB2 0.15 0.10 -0.09 -0.04 2.88 3.01 1f22A15 ASN 8 HB3 0.05 -0.07 0.01 -0.04 2.79 2.75 1f22A15 ASN 8 HD21 0.34 0.26 0.14 -0.04 7.03 7.73 1f22A15 ASN 8 HD22 0.27 -0.06 0.11 -0.04 7.74 8.02 1f22A15 LYS 9 H 0.01 0.17 0.14 -0.55 8.42 8.19 1f22A15 LYS 9 HA 0.01 0.14 0.27 -0.75 4.32 3.99 1f22A15 LYS 9 HB2 -0.00 -0.00 0.14 -0.04 1.87 1.96 1f22A15 LYS 9 HB3 -0.02 0.01 -0.01 -0.04 1.79 1.73 1f22A15 LYS 9 HG2 -0.01 0.01 0.01 -0.04 1.46 1.43 1f22A15 LYS 9 HG3 -0.00 0.03 0.07 -0.04 1.46 1.52 1f22A15 LYS 9 HD2 0.00 0.02 0.01 -0.04 1.69 1.68 1f22A15 LYS 9 HD3 0.01 0.00 -0.00 -0.04 1.68 1.65 1f22A15 LYS 9 HE2 0.00 -0.03 0.03 -0.04 2.99 2.95 1f22A15 LYS 9 HE3 -0.00 0.01 0.01 -0.04 2.99 2.97 1f22A15 LYS 10 H -0.05 -0.05 -0.35 -0.55 8.42 7.41 1f22A15 LYS 10 HA -0.10 0.09 0.46 -0.75 4.32 4.01 1f22A15 LYS 10 HB2 -0.48 0.05 -0.08 -0.04 1.87 1.31 1f22A15 LYS 10 HB3 -0.63 0.00 -0.03 -0.04 1.79 1.09 1f22A15 LYS 10 HG2 -0.15 -0.11 0.02 -0.04 1.46 1.18 1f22A15 LYS 10 HG3 -0.41 -0.00 -0.01 -0.04 1.46 1.00 1f22A15 LYS 10 HD2 -0.12 0.01 -0.00 -0.04 1.69 1.53 1f22A15 LYS 10 HD3 -0.16 0.05 0.02 -0.04 1.68 1.54 1f22A15 LYS 10 HE2 -0.06 0.05 -0.05 -0.04 2.99 2.90 1f22A15 LYS 10 HE3 -0.07 -0.04 -0.21 -0.04 2.99 2.63 1f22A15 GLY 11 H 0.06 0.17 -0.54 -0.55 8.43 7.58 1f22A15 GLY 11 HA2 0.08 0.10 0.24 -0.51 4.01 3.92 1f22A15 GLY 11 HA3 0.15 0.02 0.20 -0.51 4.01 3.87 1f22A15 ASN 12 H 0.08 0.21 0.13 -0.55 8.53 8.41 1f22A15 ASN 12 HA 0.13 -0.03 0.65 -0.75 4.76 4.75 1f22A15 ASN 12 HB2 0.04 0.04 0.15 -0.04 2.88 3.06 1f22A15 ASN 12 HB3 0.05 -0.01 -0.09 -0.04 2.79 2.71 1f22A15 ASN 12 HD21 0.08 0.02 -0.09 -0.04 7.03 7.00 1f22A15 ASN 12 HD22 0.04 0.08 -0.18 -0.04 7.74 7.64 1f22A15 VAL 13 H 0.17 0.48 0.36 -0.55 8.24 8.71 1f22A15 VAL 13 HA 0.04 0.31 0.52 -0.75 4.13 4.25 1f22A15 VAL 13 HB 0.30 -0.09 0.30 -0.04 2.12 2.58 1f22A15 VAL 13 HG13 0.11 -0.01 -0.05 -0.04 0.97 0.99 1f22A15 VAL 13 HG23 -0.07 0.03 -0.12 -0.04 0.95 0.74 1f22A15 THR 14 H 0.03 0.34 0.24 -0.55 8.28 8.34 1f22A15 THR 14 HA -0.07 0.16 0.54 -0.75 4.39 4.27 1f22A15 THR 14 HB -0.02 0.01 0.07 -0.04 4.32 4.34 1f22A15 THR 14 HG23 -0.00 0.01 0.14 -0.04 1.22 1.32 1f22A15 PHE 15 H 0.17 0.37 -0.11 -0.55 8.34 8.22 1f22A15 PHE 15 HA -0.14 0.00 0.45 -0.75 4.62 4.17 1f22A15 PHE 15 HB2 -0.21 0.10 0.03 -0.04 3.15 3.03 1f22A15 PHE 15 HB3 -0.09 -0.07 0.02 -0.04 3.06 2.88 1f22A15 PHE 15 HD2 -0.21 0.18 -0.07 -0.04 7.28 7.13 1f22A15 PHE 15 HE2 -0.94 -0.03 -0.16 -0.04 7.38 6.21 1f22A15 PHE 15 HZ -0.44 -0.03 -0.08 -0.04 7.32 6.74 1f22A15 ASP 16 H -0.10 0.12 0.27 -0.55 8.40 8.14 1f22A15 ASP 16 HA -0.13 0.06 0.85 -0.75 4.63 4.65 1f22A15 ASP 16 HB2 0.05 0.03 0.14 -0.04 2.71 2.89 1f22A15 ASP 16 HB3 0.06 -0.23 0.08 -0.04 2.70 2.57 1f22A15 HIS 17 H 0.02 0.58 0.39 -0.55 8.41 8.87 1f22A15 HIS 17 HA 0.10 0.15 0.72 -0.75 4.63 4.85 1f22A15 HIS 17 HB2 -0.16 -0.00 -0.23 -0.04 3.26 2.83 1f22A15 HIS 17 HB3 -0.06 0.08 -0.00 -0.04 3.20 3.18 1f22A15 HIS 17 HD2 0.21 -0.03 -0.02 -0.04 6.97 7.09 1f22A15 HIS 17 HE1 0.06 -0.03 -0.05 -0.04 7.75 7.69 1f22A15 LYS 18 H 0.03 0.61 0.41 -0.55 8.42 8.91 1f22A15 LYS 18 HA -0.11 0.13 0.47 -0.75 4.32 4.05 1f22A15 LYS 18 HB2 -0.02 0.07 0.24 -0.04 1.87 2.11 1f22A15 LYS 18 HB3 -0.00 -0.02 0.31 -0.04 1.79 2.04 1f22A15 LYS 18 HG2 -0.00 -0.01 -0.17 -0.04 1.46 1.24 1f22A15 LYS 18 HG3 -0.02 0.02 0.04 -0.04 1.46 1.46 1f22A15 LYS 18 HD2 -0.01 0.03 0.05 -0.04 1.69 1.72 1f22A15 LYS 18 HD3 -0.00 -0.04 0.05 -0.04 1.68 1.65 1f22A15 LYS 18 HE2 -0.00 0.02 0.01 -0.04 2.99 2.97 1f22A15 LYS 18 HE3 -0.00 -0.00 -0.01 -0.04 2.99 2.93 1f22A15 ALA 19 H 0.05 0.15 -0.01 -0.55 8.40 8.04 1f22A15 ALA 19 HA 0.04 0.09 0.43 -0.75 4.34 4.15 1f22A15 ALA 19 HB3 0.13 0.03 0.06 -0.04 1.41 1.58 1f22A15 HIS 20 H 0.28 0.08 -0.52 -0.55 8.41 7.71 1f22A15 HIS 20 HA 0.04 0.03 0.33 -0.75 4.63 4.27 1f22A15 HIS 20 HB2 0.11 0.15 -0.05 -0.04 3.26 3.43 1f22A15 HIS 20 HB3 0.07 -0.01 0.00 -0.04 3.20 3.22 1f22A15 HIS 20 HD2 0.11 0.01 -0.00 -0.04 6.97 7.05 1f22A15 HIS 20 HE1 0.12 -0.00 -0.01 -0.04 7.75 7.81 1f22A15 ALA 21 H 0.05 0.17 -0.76 -0.55 8.40 7.31 1f22A15 ALA 21 HA 0.02 -0.01 0.52 -0.75 4.34 4.11 1f22A15 ALA 21 HB3 -0.08 0.04 0.10 -0.04 1.41 1.43 1f22A15 GLU 22 H -0.00 0.60 0.17 -0.55 8.60 8.82 1f22A15 GLU 22 HA -0.01 0.09 0.38 -0.75 4.29 4.00 1f22A15 GLU 22 HB2 -0.00 0.00 0.03 -0.04 2.09 2.08 1f22A15 GLU 22 HB3 -0.01 -0.03 0.10 -0.04 1.99 2.02 1f22A15 GLU 22 HG2 0.00 -0.09 -0.02 -0.04 2.34 2.19 1f22A15 GLU 22 HG3 0.01 0.10 0.30 -0.04 2.34 2.71 1f22A15 LYS 23 H -0.00 0.40 -0.02 -0.55 8.42 8.24 1f22A15 LYS 23 HA -0.02 0.03 0.37 -0.75 4.32 3.95 1f22A15 LYS 23 HB2 -0.06 0.02 0.02 -0.04 1.87 1.81 1f22A15 LYS 23 HB3 -0.04 -0.03 -0.03 -0.04 1.79 1.65 1f22A15 LYS 23 HG2 -0.00 0.01 0.11 -0.04 1.46 1.54 1f22A15 LYS 23 HG3 -0.02 -0.07 -0.04 -0.04 1.46 1.29 1f22A15 LYS 23 HD2 -0.02 0.00 0.00 -0.04 1.69 1.64 1f22A15 LYS 23 HD3 -0.01 0.02 -0.00 -0.04 1.68 1.65 1f22A15 LYS 23 HE2 0.01 -0.04 -0.01 -0.04 2.99 2.91 1f22A15 LYS 23 HE3 0.00 0.00 -0.01 -0.04 2.99 2.94 1f22A15 LEU 24 H -0.02 0.13 -0.50 -0.55 8.37 7.43 1f22A15 LEU 24 HA -0.03 0.08 0.59 -0.75 4.35 4.25 1f22A15 LEU 24 HB2 -0.01 0.17 0.14 -0.04 1.64 1.90 1f22A15 LEU 24 HB3 -0.01 -0.17 -0.03 -0.04 1.64 1.39 1f22A15 LEU 24 HG -0.05 0.01 0.02 -0.04 1.64 1.58 1f22A15 LEU 24 HD13 -0.05 -0.01 -0.02 -0.04 0.93 0.81 1f22A15 LEU 24 HD23 -0.12 0.02 -0.11 -0.04 0.89 0.64 1f22A15 GLY 25 H -0.00 0.57 0.01 -0.55 8.43 8.46 1f22A15 GLY 25 HA2 -0.00 0.09 0.40 -0.51 4.01 3.99 1f22A15 GLY 25 HA3 0.00 -0.05 0.54 -0.51 4.01 4.00 1f22A15 CYS 26 H 0.02 -0.05 0.03 -0.55 8.50 7.95 1f22A15 CYS 26 HA 0.07 0.06 0.46 -0.75 4.58 4.42 1f22A15 CYS 26 HB2 0.01 0.19 -0.14 -0.04 2.97 2.99 1f22A15 CYS 26 HB3 0.03 0.08 0.02 -0.04 2.97 3.06 1f22A15 ASP 27 H 0.03 0.07 0.16 -0.55 8.40 8.11 1f22A15 ASP 27 HA 0.04 0.22 0.30 -0.75 4.63 4.44 1f22A15 ASP 27 HB2 0.02 0.06 -0.03 -0.04 2.71 2.72 1f22A15 ASP 27 HB3 0.02 0.08 0.13 -0.04 2.70 2.89 1f22A15 ALA 28 H 0.02 -0.11 -0.37 -0.55 8.40 7.40 1f22A15 ALA 28 HA 0.00 0.06 0.25 -0.75 4.34 3.89 1f22A15 ALA 28 HB3 0.00 0.01 -0.02 -0.04 1.41 1.36 1f22A15 CYS 29 H 0.05 0.44 -0.30 -0.55 8.50 8.14 1f22A15 CYS 29 HA -0.04 0.16 0.83 -0.75 4.58 4.76 1f22A15 CYS 29 HB2 -0.06 0.02 -0.00 -0.04 2.97 2.89 1f22A15 CYS 29 HB3 -0.21 -0.07 -0.00 -0.04 2.97 2.64 1f22A15 HIS 30 H 0.16 0.62 0.07 -0.55 8.41 8.71 1f22A15 HIS 30 HA 0.03 0.08 0.74 -0.75 4.63 4.73 1f22A15 HIS 30 HB2 0.04 0.03 -0.05 -0.04 3.26 3.24 1f22A15 HIS 30 HB3 0.04 -0.02 -0.31 -0.04 3.20 2.87 1f22A15 HIS 30 HD2 0.09 0.05 -0.06 -0.04 6.97 7.00 1f22A15 HIS 30 HE1 0.11 -0.16 -0.13 -0.04 7.75 7.53 1f22A15 GLU 31 H 0.09 0.13 -0.01 -0.55 8.60 8.27 1f22A15 GLU 31 HA 0.05 0.11 0.50 -0.75 4.29 4.19 1f22A15 GLU 31 HB2 0.04 -0.12 0.14 -0.04 2.09 2.12 1f22A15 GLU 31 HB3 0.03 0.03 -0.00 -0.04 1.99 2.01 1f22A15 GLU 31 HG2 0.04 0.10 -0.11 -0.04 2.34 2.32 1f22A15 GLU 31 HG3 0.03 0.02 -0.01 -0.04 2.34 2.34 1f22A15 GLY 32 H 0.05 0.03 0.02 -0.55 8.43 7.98 1f22A15 GLY 32 HA2 0.02 0.12 0.36 -0.51 4.01 4.01 1f22A15 GLY 32 HA3 0.02 -0.02 0.31 -0.51 4.01 3.82 1f22A15 THR 33 H 0.03 0.13 0.05 -0.55 8.28 7.94 1f22A15 THR 33 HA -0.02 0.25 0.80 -0.75 4.39 4.67 1f22A15 THR 33 HB 0.01 -0.04 0.04 -0.04 4.32 4.29 1f22A15 THR 33 HG23 -0.00 0.04 -0.08 -0.04 1.22 1.13 1f22A15 PRO 34 HA 0.01 0.05 0.48 -0.51 4.44 4.47 1f22A15 PRO 34 HB2 -0.34 -0.04 -0.06 -0.04 2.28 1.81 1f22A15 PRO 34 HB3 -1.16 0.04 -0.01 -0.04 2.02 0.84 1f22A15 PRO 34 HG2 -0.12 0.02 0.08 -0.04 2.03 1.98 1f22A15 PRO 34 HG3 -0.23 0.06 0.01 -0.04 2.03 1.84 1f22A15 PRO 34 HD2 -0.06 0.11 0.19 -0.04 3.68 3.87 1f22A15 PRO 34 HD3 -0.11 0.22 -0.02 -0.04 3.65 3.70 1f22A15 ALA 35 H 0.11 0.22 0.00 -0.55 8.40 8.18 1f22A15 ALA 35 HA 0.03 0.07 0.48 -0.75 4.34 4.16 1f22A15 ALA 35 HB3 0.03 0.03 0.00 -0.04 1.41 1.44 1f22A15 LYS 36 H 0.10 0.08 -0.03 -0.55 8.42 8.02 1f22A15 LYS 36 HA 0.13 -0.05 0.36 -0.75 4.32 4.01 1f22A15 LYS 36 HB2 0.05 0.26 0.19 -0.04 1.87 2.33 1f22A15 LYS 36 HB3 0.07 -0.11 0.06 -0.04 1.79 1.77 1f22A15 LYS 36 HG2 0.06 -0.01 0.03 -0.04 1.46 1.49 1f22A15 LYS 36 HG3 0.05 0.01 -0.21 -0.04 1.46 1.26 1f22A15 LYS 36 HD2 0.04 0.02 -0.03 -0.04 1.69 1.68 1f22A15 LYS 36 HD3 0.04 0.05 -0.04 -0.04 1.68 1.69 1f22A15 LYS 36 HE2 0.06 0.02 -0.01 -0.04 2.99 3.02 1f22A15 LYS 36 HE3 0.09 -0.12 0.03 -0.04 2.99 2.95 1f22A15 ILE 37 H 0.10 -0.03 0.14 -0.55 8.25 7.92 1f22A15 ILE 37 HA 0.03 0.28 0.77 -0.75 4.18 4.51 1f22A15 ILE 37 HB -0.01 -0.12 0.02 -0.04 1.89 1.74 1f22A15 ILE 37 HG12 -0.03 0.09 -0.20 -0.04 1.49 1.31 1f22A15 ILE 37 HG13 0.01 -0.12 -0.07 -0.04 1.21 0.99 1f22A15 ILE 37 HG23 -0.04 0.04 -0.02 -0.04 0.93 0.86 1f22A15 ILE 37 HD13 -0.45 0.04 -0.07 -0.04 0.88 0.36 1f22A15 ALA 38 H 0.07 -0.10 0.13 -0.55 8.40 7.95 1f22A15 ALA 38 HA 0.07 0.00 0.30 -0.75 4.34 3.95 1f22A15 ALA 38 HB3 0.00 0.06 0.03 -0.04 1.41 1.47 1f22A15 ILE 39 H -0.01 0.04 0.00 -0.55 8.25 7.74 1f22A15 ILE 39 HA -0.15 0.10 0.51 -0.75 4.18 3.89 1f22A15 ILE 39 HB -0.13 -0.02 0.11 -0.04 1.89 1.81 1f22A15 ILE 39 HG12 -0.05 -0.12 -0.12 -0.04 1.49 1.15 1f22A15 ILE 39 HG13 -0.08 0.05 -0.07 -0.04 1.21 1.07 1f22A15 ILE 39 HG23 -0.15 -0.02 -0.18 -0.04 0.93 0.53 1f22A15 ILE 39 HD13 -0.06 0.05 -0.18 -0.04 0.88 0.65 1f22A15 ASP 40 H -0.19 0.26 0.23 -0.55 8.40 8.15 1f22A15 ASP 40 HA -0.38 0.14 0.67 -0.75 4.63 4.30 1f22A15 ASP 40 HB2 -0.17 -0.10 0.15 -0.04 2.71 2.56 1f22A15 ASP 40 HB3 -0.19 0.08 -0.08 -0.04 2.70 2.47 1f22A15 LYS 41 H -0.20 0.16 0.12 -0.55 8.42 7.95 1f22A15 LYS 41 HA -0.38 -0.03 0.47 -0.75 4.32 3.63 1f22A15 LYS 41 HB2 -0.14 0.08 0.04 -0.04 1.87 1.80 1f22A15 LYS 41 HB3 -0.16 0.01 0.15 -0.04 1.79 1.74 1f22A15 LYS 41 HG2 -0.12 -0.09 0.14 -0.04 1.46 1.35 1f22A15 LYS 41 HG3 -0.09 0.07 0.01 -0.04 1.46 1.41 1f22A15 LYS 41 HD2 -0.06 0.05 0.02 -0.04 1.69 1.66 1f22A15 LYS 41 HD3 -0.07 0.01 0.03 -0.04 1.68 1.61 1f22A15 LYS 41 HE2 -0.07 0.01 0.04 -0.04 2.99 2.93 1f22A15 LYS 41 HE3 -0.05 0.04 0.02 -0.04 2.99 2.97 1f22A15 LYS 42 H -0.28 0.09 0.12 -0.55 8.42 7.80 1f22A15 LYS 42 HA -0.03 0.05 0.37 -0.75 4.32 3.96 1f22A15 LYS 42 HB2 -0.05 -0.03 -0.09 -0.04 1.87 1.66 1f22A15 LYS 42 HB3 -0.06 0.07 0.37 -0.04 1.79 2.13 1f22A15 LYS 42 HG2 -0.01 0.09 -0.08 -0.04 1.46 1.41 1f22A15 LYS 42 HG3 -0.01 -0.04 0.04 -0.04 1.46 1.41 1f22A15 LYS 42 HD2 -0.02 -0.03 -0.00 -0.04 1.69 1.60 1f22A15 LYS 42 HD3 -0.03 0.02 0.02 -0.04 1.68 1.65 1f22A15 LYS 42 HE2 -0.01 0.05 -0.02 -0.04 2.99 2.97 1f22A15 LYS 42 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.92 1f22A15 SER 43 H -0.09 0.34 -0.33 -0.55 8.46 7.83 1f22A15 SER 43 HA -0.03 0.24 0.11 -0.75 4.49 4.05 1f22A15 SER 43 HB2 -0.11 -0.20 0.13 -0.04 3.95 3.73 1f22A15 SER 43 HB3 -0.06 0.09 -0.02 -0.04 3.93 3.90 1f22A15 ALA 44 H -0.12 0.71 -0.12 -0.55 8.40 8.32 1f22A15 ALA 44 HA -0.03 -0.07 0.30 -0.75 4.34 3.79 1f22A15 ALA 44 HB3 -0.09 -0.01 -0.17 -0.04 1.41 1.10 1f22A15 HIS 45 H 0.05 0.07 -0.36 -0.55 8.41 7.62 1f22A15 HIS 45 HA 0.01 0.00 0.34 -0.75 4.63 4.22 1f22A15 HIS 45 HB2 -0.00 0.03 0.07 -0.04 3.26 3.32 1f22A15 HIS 45 HB3 0.01 0.09 0.07 -0.04 3.20 3.32 1f22A15 HIS 45 HD2 0.02 -0.06 -0.15 -0.04 6.97 6.73 1f22A15 HIS 45 HE1 0.04 0.03 0.00 -0.04 7.75 7.78 1f22A15 LYS 46 H 0.06 0.46 -0.50 -0.55 8.42 7.88 1f22A15 LYS 46 HA 0.03 0.11 0.38 -0.75 4.32 4.08 1f22A15 LYS 46 HB2 0.05 0.06 -0.13 -0.04 1.87 1.80 1f22A15 LYS 46 HB3 0.03 -0.04 0.06 -0.04 1.79 1.79 1f22A15 LYS 46 HG2 0.02 0.09 0.10 -0.04 1.46 1.62 1f22A15 LYS 46 HG3 0.02 -0.05 0.01 -0.04 1.46 1.39 1f22A15 LYS 46 HD2 0.01 -0.03 -0.21 -0.04 1.69 1.41 1f22A15 LYS 46 HD3 0.01 0.01 -0.33 -0.04 1.68 1.33 1f22A15 LYS 46 HE2 0.01 -0.03 -0.04 -0.04 2.99 2.89 1f22A15 LYS 46 HE3 0.00 -0.02 -0.07 -0.04 2.99 2.86 1f22A15 ASP 47 H 0.02 0.05 -0.09 -0.55 8.40 7.84 1f22A15 ASP 47 HA -0.00 0.01 0.18 -0.75 4.63 4.06 1f22A15 ASP 47 HB2 -0.00 0.00 -0.18 -0.04 2.71 2.50 1f22A15 ASP 47 HB3 -0.01 0.05 0.35 -0.04 2.70 3.05 1f22A15 ALA 48 H 0.01 -0.04 -0.11 -0.55 8.40 7.71 1f22A15 ALA 48 HA -0.01 0.17 0.48 -0.75 4.34 4.22 1f22A15 ALA 48 HB3 -0.04 0.00 -0.23 -0.04 1.41 1.10 1f22A15 CYS 49 H 0.04 0.37 0.24 -0.55 8.50 8.59 1f22A15 CYS 49 HA 0.20 0.16 0.75 -0.75 4.58 4.93 1f22A15 CYS 49 HB2 0.08 0.05 0.11 -0.04 2.97 3.17 1f22A15 CYS 49 HB3 0.14 0.01 0.03 -0.04 2.97 3.10 1f22A15 LYS 50 H 0.09 0.64 0.19 -0.55 8.42 8.79 1f22A15 LYS 50 HA 0.13 0.12 0.41 -0.75 4.32 4.24 1f22A15 LYS 50 HB2 0.03 -0.10 0.07 -0.04 1.87 1.82 1f22A15 LYS 50 HB3 0.05 0.03 0.18 -0.04 1.79 2.02 1f22A15 LYS 50 HG2 0.02 0.09 0.19 -0.04 1.46 1.71 1f22A15 LYS 50 HG3 0.02 0.03 0.03 -0.04 1.46 1.50 1f22A15 LYS 50 HD2 -0.05 -0.03 0.01 -0.04 1.69 1.57 1f22A15 LYS 50 HD3 -0.10 -0.13 0.10 -0.04 1.68 1.51 1f22A15 LYS 50 HE2 -0.02 0.01 0.04 -0.04 2.99 2.98 1f22A15 LYS 50 HE3 -0.07 -0.04 0.02 -0.04 2.99 2.86 1f22A15 THR 51 H 0.07 0.50 -0.22 -0.55 8.28 8.08 1f22A15 THR 51 HA 0.01 0.17 0.52 -0.75 4.39 4.33 1f22A15 THR 51 HB 0.01 -0.08 -0.25 -0.04 4.32 3.95 1f22A15 THR 51 HG23 -0.01 -0.00 -0.39 -0.04 1.22 0.78 1f22A15 CYS 52 H -0.08 0.21 0.02 -0.55 8.50 8.10 1f22A15 CYS 52 HA -0.10 0.09 0.48 -0.75 4.58 4.29 1f22A15 CYS 52 HB2 -0.42 0.08 0.24 -0.04 2.97 2.84 1f22A15 CYS 52 HB3 -0.40 -0.02 0.02 -0.04 2.97 2.53 1f22A15 HIS 53 H -0.40 0.22 0.05 -0.55 8.41 7.73 1f22A15 HIS 53 HA 0.00 -0.02 0.41 -0.75 4.63 4.27 1f22A15 HIS 53 HB2 0.01 0.04 0.15 -0.04 3.26 3.42 1f22A15 HIS 53 HB3 0.02 0.00 0.04 -0.04 3.20 3.21 1f22A15 HIS 53 HD2 0.05 0.01 -0.02 -0.04 6.97 6.97 1f22A15 HIS 53 HE1 0.08 -0.08 0.12 -0.04 7.75 7.83 1f22A15 LYS 54 H 0.01 0.47 0.42 -0.55 8.42 8.77 1f22A15 LYS 54 HA 0.03 0.24 0.74 -0.75 4.32 4.58 1f22A15 LYS 54 HB2 -0.00 -0.01 0.14 -0.04 1.87 1.96 1f22A15 LYS 54 HB3 0.01 -0.03 -0.03 -0.04 1.79 1.69 1f22A15 LYS 54 HG2 0.02 -0.06 -0.63 -0.04 1.46 0.75 1f22A15 LYS 54 HG3 0.00 0.01 -0.05 -0.04 1.46 1.38 1f22A15 LYS 54 HD2 0.01 -0.03 0.03 -0.04 1.69 1.66 1f22A15 LYS 54 HD3 0.03 0.07 -0.05 -0.04 1.68 1.69 1f22A15 LYS 54 HE2 0.01 -0.05 -0.02 -0.04 2.99 2.89 1f22A15 LYS 54 HE3 0.01 -0.02 -0.02 -0.04 2.99 2.92 1f22A15 SER 55 H 0.00 0.14 0.23 -0.55 8.46 8.28 1f22A15 SER 55 HA 0.01 0.11 0.52 -0.75 4.49 4.37 1f22A15 SER 55 HB2 -0.00 0.04 0.01 -0.04 3.95 3.96 1f22A15 SER 55 HB3 -0.00 0.04 0.14 -0.04 3.93 4.07 1f22A15 ASN 56 H 0.01 0.03 0.04 -0.55 8.53 8.06 1f22A15 ASN 56 HA 0.02 0.04 0.32 -0.75 4.76 4.38 1f22A15 ASN 56 HB2 0.08 -0.07 0.02 -0.04 2.88 2.87 1f22A15 ASN 56 HB3 0.05 0.03 -0.03 -0.04 2.79 2.80 1f22A15 ASN 56 HD21 0.04 -0.02 -0.05 -0.04 7.03 6.96 1f22A15 ASN 56 HD22 -0.05 0.03 -0.04 -0.04 7.74 7.64 1f22A15 ASN 57 H 0.05 0.16 -0.56 -0.55 8.53 7.63 1f22A15 ASN 57 HA 0.02 0.10 0.33 -0.75 4.76 4.46 1f22A15 ASN 57 HB2 0.02 -0.04 -0.04 -0.04 2.88 2.78 1f22A15 ASN 57 HB3 0.03 0.12 -0.14 -0.04 2.79 2.75 1f22A15 ASN 57 HD21 0.00 0.01 -0.12 -0.04 7.03 6.88 1f22A15 ASN 57 HD22 -0.02 -0.04 -0.12 -0.04 7.74 7.52 1f22A15 GLY 58 H 0.01 0.10 0.00 -0.55 8.43 8.00 1f22A15 GLY 58 HA2 0.02 0.22 0.75 -0.51 4.01 4.49 1f22A15 GLY 58 HA3 0.01 -0.03 0.35 -0.51 4.01 3.83 1f22A15 PRO 59 HA -0.01 0.04 0.52 -0.51 4.44 4.49 1f22A15 PRO 59 HB2 -0.02 -0.02 0.03 -0.04 2.28 2.23 1f22A15 PRO 59 HB3 -0.02 -0.02 0.03 -0.04 2.02 1.97 1f22A15 PRO 59 HG2 -0.00 0.05 -0.01 -0.04 2.03 2.02 1f22A15 PRO 59 HG3 0.01 0.01 0.02 -0.04 2.03 2.03 1f22A15 PRO 59 HD2 0.02 0.18 0.26 -0.04 3.68 4.10 1f22A15 PRO 59 HD3 0.02 0.15 -0.18 -0.04 3.65 3.60 1f22A15 THR 60 H -0.01 -0.04 0.06 -0.55 8.28 7.73 1f22A15 THR 60 HA -0.01 0.22 0.48 -0.75 4.39 4.33 1f22A15 THR 60 HB -0.00 0.21 -0.28 -0.04 4.32 4.20 1f22A15 THR 60 HG23 -0.00 -0.00 0.05 -0.04 1.22 1.22 1f22A15 LYS 61 H -0.01 0.02 0.05 -0.55 8.42 7.93 1f22A15 LYS 61 HA -0.02 0.21 0.47 -0.75 4.32 4.23 1f22A15 LYS 61 HB2 -0.00 -0.08 0.20 -0.04 1.87 1.94 1f22A15 LYS 61 HB3 -0.01 0.01 0.16 -0.04 1.79 1.92 1f22A15 LYS 61 HG2 -0.01 0.10 0.15 -0.04 1.46 1.66 1f22A15 LYS 61 HG3 -0.01 -0.01 -0.36 -0.04 1.46 1.04 1f22A15 LYS 61 HD2 -0.00 -0.03 0.00 -0.04 1.69 1.62 1f22A15 LYS 61 HD3 -0.00 -0.02 0.03 -0.04 1.68 1.65 1f22A15 LYS 61 HE2 -0.00 0.03 0.02 -0.04 2.99 2.99 1f22A15 LYS 61 HE3 -0.00 0.02 -0.03 -0.04 2.99 2.94 1f22A15 CYS 62 H -0.00 0.14 0.14 -0.55 8.50 8.23 1f22A15 CYS 62 HA -0.00 0.19 0.78 -0.75 4.58 4.80 1f22A15 CYS 62 HB2 0.03 0.10 0.15 -0.04 2.97 3.21 1f22A15 CYS 62 HB3 0.09 -0.05 0.17 -0.04 2.97 3.14 1f22A15 GLY 63 H 0.07 0.19 0.12 -0.55 8.43 8.26 1f22A15 GLY 63 HA2 0.04 0.27 0.39 -0.51 4.01 4.20 1f22A15 GLY 63 HA3 0.02 0.12 0.27 -0.51 4.01 3.91 1f22A15 GLY 64 H -0.01 0.55 -0.29 -0.55 8.43 8.14 1f22A15 GLY 64 HA2 -0.04 0.08 0.27 -0.51 4.01 3.81 1f22A15 GLY 64 HA3 -0.06 0.02 0.17 -0.51 4.01 3.63 1f22A15 CYS 65 H -0.08 -0.12 -0.46 -0.55 8.50 7.30 1f22A15 CYS 65 HA -0.08 0.20 0.72 -0.75 4.58 4.67 1f22A15 CYS 65 HB2 -0.34 -0.06 -0.05 -0.04 2.97 2.48 1f22A15 CYS 65 HB3 -0.16 -0.02 -0.07 -0.04 2.97 2.68 1f22A15 HIS 66 H -0.14 -0.10 -0.10 -0.55 8.41 7.52 1f22A15 HIS 66 HA 0.04 0.15 0.30 -0.75 4.63 4.37 1f22A15 HIS 66 HB2 0.03 -0.13 0.11 -0.04 3.26 3.23 1f22A15 HIS 66 HB3 0.03 0.25 -0.31 -0.04 3.20 3.13 1f22A15 HIS 66 HD2 0.05 -0.06 -0.00 -0.04 6.97 6.92 1f22A15 HIS 66 HE1 0.07 -0.05 -0.04 -0.04 7.75 7.68 1f22A15 ILE 67 H 0.07 0.27 -0.02 -0.55 8.25 8.02 1f22A15 ILE 67 HA 0.04 0.13 0.50 -0.75 4.18 4.09 1f22A15 ILE 67 HB 0.04 -0.06 0.23 -0.04 1.89 2.06 1f22A15 ILE 67 HG12 0.01 -0.03 0.03 -0.04 1.49 1.46 1f22A15 ILE 67 HG13 0.02 0.07 -0.12 -0.04 1.21 1.14 1f22A15 ILE 67 HG23 0.02 -0.01 -0.01 -0.04 0.93 0.89 1f22A15 ILE 67 HD13 0.02 0.00 0.14 -0.04 0.88 1.01 1f22A15 LYS 68 H 0.05 0.62 0.17 -0.55 8.42 8.71 1f22A15 LYS 68 HA 0.03 0.08 0.22 -0.75 4.32 3.90 1f22A15 LYS 68 HB2 0.05 0.04 -0.22 -0.04 1.87 1.69 1f22A15 LYS 68 HB3 0.04 0.06 0.04 -0.04 1.79 1.89 1f22A15 LYS 68 HG2 0.01 -0.07 0.06 -0.04 1.46 1.42 1f22A15 LYS 68 HG3 0.02 -0.03 0.06 -0.04 1.46 1.47 1f22A15 LYS 68 HD2 0.01 -0.00 -0.28 -0.04 1.69 1.39 1f22A15 LYS 68 HD3 -0.00 -0.01 0.05 -0.04 1.68 1.67 1f22A15 LYS 68 HE2 0.00 -0.07 0.02 -0.04 2.99 2.90 1f22A15 LYS 68 HE3 0.01 -0.05 0.00 -0.04 2.99 2.91