============================================================================= 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 5.551 -0.461 1.980 -99.200 -91.000 PHE 15 1.000 5.227 -0.027 -2.119 -99.200 -91.000 HIS 17 0.900 6.129 4.026 -5.731 -99.200 -91.000 HIS 20 0.900 -0.933 0.007 -5.631 -99.200 -91.000 HIS 30 0.900 3.623 9.673 -3.167 -99.200 -91.000 HIS 45 0.900 -1.019 -3.830 9.673 -99.200 -91.000 HIS 53 0.900 -5.441 -2.574 -1.358 -99.200 -91.000 HIS 66 0.900 2.793 -8.021 6.070 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1f22A21 ALA 1 HA -0.03 -0.03 0.22 -0.75 4.34 3.75 1f22A21 ALA 1 HB3 -0.03 0.01 0.10 -0.04 1.41 1.45 1f22A21 ASP 2 H -0.03 0.20 0.15 -0.55 8.40 8.17 1f22A21 ASP 2 HA -0.01 0.08 0.28 -0.75 4.63 4.23 1f22A21 ASP 2 HB2 -0.02 0.02 0.16 -0.04 2.71 2.83 1f22A21 ASP 2 HB3 0.00 -0.15 0.10 -0.04 2.70 2.61 1f22A21 VAL 3 H -0.06 0.19 0.10 -0.55 8.24 7.92 1f22A21 VAL 3 HA -0.16 0.04 0.98 -0.75 4.13 4.24 1f22A21 VAL 3 HB -0.06 -0.09 -0.03 -0.04 2.12 1.90 1f22A21 VAL 3 HG13 -0.06 0.01 0.02 -0.04 0.97 0.89 1f22A21 VAL 3 HG23 -0.14 0.03 -0.26 -0.04 0.95 0.55 1f22A21 VAL 4 H -0.65 0.70 0.36 -0.55 8.24 8.10 1f22A21 VAL 4 HA -0.24 0.15 0.76 -0.75 4.13 4.05 1f22A21 VAL 4 HB -1.46 0.02 0.03 -0.04 2.12 0.67 1f22A21 VAL 4 HG13 -0.05 -0.03 -0.09 -0.04 0.97 0.77 1f22A21 VAL 4 HG23 -0.01 0.00 -0.17 -0.04 0.95 0.73 1f22A21 THR 5 H -0.15 0.33 0.20 -0.55 8.28 8.12 1f22A21 THR 5 HA -0.14 0.30 0.31 -0.75 4.39 4.11 1f22A21 THR 5 HB -0.06 0.06 0.04 -0.04 4.32 4.32 1f22A21 THR 5 HG23 -0.01 0.02 -0.06 -0.04 1.22 1.13 1f22A21 TYR 6 H -0.22 0.35 0.18 -0.55 8.29 8.04 1f22A21 TYR 6 HA 0.12 0.09 0.63 -0.75 4.56 4.66 1f22A21 TYR 6 HB2 0.04 -0.08 0.09 -0.04 3.06 3.06 1f22A21 TYR 6 HB3 0.02 0.09 0.11 -0.04 2.98 3.15 1f22A21 TYR 6 HD2 -0.03 0.00 0.02 -0.04 7.15 7.11 1f22A21 TYR 6 HE2 -0.42 0.00 -0.05 -0.04 6.85 6.34 1f22A21 GLU 7 H 0.09 -0.11 -0.21 -0.55 8.60 7.83 1f22A21 GLU 7 HA 0.08 -0.09 0.29 -0.75 4.29 3.82 1f22A21 GLU 7 HB2 0.05 -0.02 0.10 -0.04 2.09 2.18 1f22A21 GLU 7 HB3 0.05 0.02 -0.02 -0.04 1.99 2.00 1f22A21 GLU 7 HG2 0.07 0.17 0.02 -0.04 2.34 2.56 1f22A21 GLU 7 HG3 0.06 -0.03 -0.08 -0.04 2.34 2.26 1f22A21 ASN 8 H 0.08 0.26 0.06 -0.55 8.53 8.38 1f22A21 ASN 8 HA 0.07 0.14 0.51 -0.75 4.76 4.73 1f22A21 ASN 8 HB2 0.15 0.01 -0.53 -0.04 2.88 2.47 1f22A21 ASN 8 HB3 0.10 -0.22 -0.08 -0.04 2.79 2.55 1f22A21 ASN 8 HD21 0.25 0.17 -0.16 -0.04 7.03 7.25 1f22A21 ASN 8 HD22 0.22 0.00 -0.13 -0.04 7.74 7.79 1f22A21 LYS 9 H 0.04 0.17 0.10 -0.55 8.42 8.18 1f22A21 LYS 9 HA 0.02 0.15 0.55 -0.75 4.32 4.29 1f22A21 LYS 9 HB2 0.01 0.07 0.05 -0.04 1.87 1.97 1f22A21 LYS 9 HB3 0.02 0.02 0.10 -0.04 1.79 1.89 1f22A21 LYS 9 HG2 0.02 -0.14 0.11 -0.04 1.46 1.40 1f22A21 LYS 9 HG3 0.00 0.08 -0.15 -0.04 1.46 1.35 1f22A21 LYS 9 HD2 0.01 0.01 -0.00 -0.04 1.69 1.66 1f22A21 LYS 9 HD3 0.01 0.04 -0.01 -0.04 1.68 1.68 1f22A21 LYS 9 HE2 0.01 0.03 0.01 -0.04 2.99 3.01 1f22A21 LYS 9 HE3 0.02 -0.05 0.05 -0.04 2.99 2.96 1f22A21 LYS 10 H 0.02 -0.03 -0.10 -0.55 8.42 7.75 1f22A21 LYS 10 HA -0.04 0.10 0.37 -0.75 4.32 3.99 1f22A21 LYS 10 HB2 -0.07 -0.01 0.06 -0.04 1.87 1.81 1f22A21 LYS 10 HB3 -0.05 -0.06 0.03 -0.04 1.79 1.67 1f22A21 LYS 10 HG2 -0.50 -0.03 -0.06 -0.04 1.46 0.84 1f22A21 LYS 10 HG3 -0.59 0.05 -0.30 -0.04 1.46 0.58 1f22A21 LYS 10 HD2 -0.25 -0.01 -0.06 -0.04 1.69 1.32 1f22A21 LYS 10 HD3 -0.13 0.05 -0.01 -0.04 1.68 1.55 1f22A21 LYS 10 HE2 -0.08 -0.03 0.01 -0.04 2.99 2.85 1f22A21 LYS 10 HE3 -0.11 -0.01 -0.01 -0.04 2.99 2.82 1f22A21 GLY 11 H 0.08 -0.03 -0.45 -0.55 8.43 7.48 1f22A21 GLY 11 HA2 0.07 0.10 0.27 -0.51 4.01 3.94 1f22A21 GLY 11 HA3 0.10 0.09 0.14 -0.51 4.01 3.83 1f22A21 ASN 12 H 0.08 0.24 0.10 -0.55 8.53 8.41 1f22A21 ASN 12 HA 0.12 -0.10 0.35 -0.75 4.76 4.38 1f22A21 ASN 12 HB2 0.05 0.09 0.13 -0.04 2.88 3.11 1f22A21 ASN 12 HB3 0.04 -0.00 -0.05 -0.04 2.79 2.74 1f22A21 ASN 12 HD21 0.03 0.06 0.04 -0.04 7.03 7.11 1f22A21 ASN 12 HD22 0.02 0.04 0.01 -0.04 7.74 7.76 1f22A21 VAL 13 H 0.10 -0.00 0.09 -0.55 8.24 7.88 1f22A21 VAL 13 HA -0.00 0.41 0.66 -0.75 4.13 4.44 1f22A21 VAL 13 HB 0.21 -0.15 0.15 -0.04 2.12 2.29 1f22A21 VAL 13 HG13 0.05 0.03 -0.19 -0.04 0.97 0.82 1f22A21 VAL 13 HG23 -0.22 0.02 -0.21 -0.04 0.95 0.49 1f22A21 THR 14 H 0.02 0.37 0.12 -0.55 8.28 8.24 1f22A21 THR 14 HA -0.05 0.17 0.90 -0.75 4.39 4.66 1f22A21 THR 14 HB -0.01 -0.03 0.06 -0.04 4.32 4.29 1f22A21 THR 14 HG23 0.01 0.02 0.05 -0.04 1.22 1.26 1f22A21 PHE 15 H -0.22 0.76 0.30 -0.55 8.34 8.62 1f22A21 PHE 15 HA 0.01 0.09 0.56 -0.75 4.62 4.53 1f22A21 PHE 15 HB2 -0.12 0.05 0.07 -0.04 3.15 3.11 1f22A21 PHE 15 HB3 -0.14 0.02 -0.13 -0.04 3.06 2.78 1f22A21 PHE 15 HD2 -0.52 0.14 -0.15 -0.04 7.28 6.71 1f22A21 PHE 15 HE2 -0.91 -0.02 -0.18 -0.04 7.38 6.23 1f22A21 PHE 15 HZ -0.10 0.01 -0.09 -0.04 7.32 7.10 1f22A21 ASP 16 H 0.18 0.17 0.10 -0.55 8.40 8.31 1f22A21 ASP 16 HA -0.06 0.04 0.74 -0.75 4.63 4.59 1f22A21 ASP 16 HB2 0.03 0.09 0.09 -0.04 2.71 2.88 1f22A21 ASP 16 HB3 0.11 0.02 0.08 -0.04 2.70 2.87 1f22A21 HIS 17 H 0.08 0.44 0.40 -0.55 8.41 8.79 1f22A21 HIS 17 HA 0.14 0.15 0.78 -0.75 4.63 4.94 1f22A21 HIS 17 HB2 -0.13 0.02 0.13 -0.04 3.26 3.23 1f22A21 HIS 17 HB3 -0.00 0.05 0.17 -0.04 3.20 3.38 1f22A21 HIS 17 HD2 0.16 -0.04 -0.04 -0.04 6.97 7.00 1f22A21 HIS 17 HE1 0.21 -0.02 -0.04 -0.04 7.75 7.86 1f22A21 LYS 18 H 0.13 0.58 0.37 -0.55 8.42 8.95 1f22A21 LYS 18 HA 0.08 0.13 0.45 -0.75 4.32 4.22 1f22A21 LYS 18 HB2 0.02 0.13 0.19 -0.04 1.87 2.17 1f22A21 LYS 18 HB3 0.04 -0.09 0.27 -0.04 1.79 1.97 1f22A21 LYS 18 HG2 0.02 0.04 -0.04 -0.04 1.46 1.44 1f22A21 LYS 18 HG3 0.01 0.06 0.02 -0.04 1.46 1.51 1f22A21 LYS 18 HD2 0.01 -0.06 -0.00 -0.04 1.69 1.60 1f22A21 LYS 18 HD3 0.03 -0.00 -0.30 -0.04 1.68 1.36 1f22A21 LYS 18 HE2 0.01 0.04 -0.06 -0.04 2.99 2.94 1f22A21 LYS 18 HE3 0.00 0.02 -0.02 -0.04 2.99 2.96 1f22A21 ALA 19 H 0.07 0.05 -0.16 -0.55 8.40 7.81 1f22A21 ALA 19 HA 0.02 0.11 0.34 -0.75 4.34 4.06 1f22A21 ALA 19 HB3 0.00 0.01 -0.01 -0.04 1.41 1.37 1f22A21 HIS 20 H 0.23 0.11 -0.43 -0.55 8.41 7.78 1f22A21 HIS 20 HA 0.06 0.04 0.32 -0.75 4.63 4.29 1f22A21 HIS 20 HB2 0.11 0.14 0.07 -0.04 3.26 3.55 1f22A21 HIS 20 HB3 0.07 -0.02 -0.03 -0.04 3.20 3.18 1f22A21 HIS 20 HD2 0.05 0.00 -0.01 -0.04 6.97 6.97 1f22A21 HIS 20 HE1 0.14 -0.06 0.06 -0.04 7.75 7.85 1f22A21 ALA 21 H 0.19 0.45 -0.47 -0.55 8.40 8.03 1f22A21 ALA 21 HA 0.13 -0.08 0.18 -0.75 4.34 3.82 1f22A21 ALA 21 HB3 0.12 0.03 0.12 -0.04 1.41 1.64 1f22A21 GLU 22 H 0.07 0.61 0.05 -0.55 8.60 8.78 1f22A21 GLU 22 HA 0.03 0.05 0.32 -0.75 4.29 3.95 1f22A21 GLU 22 HB2 0.02 -0.02 0.05 -0.04 2.09 2.09 1f22A21 GLU 22 HB3 0.03 -0.03 0.10 -0.04 1.99 2.05 1f22A21 GLU 22 HG2 0.03 0.10 0.22 -0.04 2.34 2.65 1f22A21 GLU 22 HG3 0.01 0.02 -0.08 -0.04 2.34 2.25 1f22A21 LYS 23 H 0.03 0.59 -0.06 -0.55 8.42 8.42 1f22A21 LYS 23 HA 0.01 0.00 0.42 -0.75 4.32 4.00 1f22A21 LYS 23 HB2 -0.00 0.01 0.05 -0.04 1.87 1.89 1f22A21 LYS 23 HB3 -0.01 -0.04 -0.05 -0.04 1.79 1.64 1f22A21 LYS 23 HG2 -0.01 -0.01 0.06 -0.04 1.46 1.46 1f22A21 LYS 23 HG3 -0.06 -0.13 -0.15 -0.04 1.46 1.08 1f22A21 LYS 23 HD2 -0.01 0.04 -0.00 -0.04 1.69 1.68 1f22A21 LYS 23 HD3 -0.02 -0.06 -0.03 -0.04 1.68 1.54 1f22A21 LYS 23 HE2 -0.05 -0.04 -0.06 -0.04 2.99 2.80 1f22A21 LYS 23 HE3 -0.02 0.03 -0.03 -0.04 2.99 2.93 1f22A21 LEU 24 H 0.05 0.47 -0.21 -0.55 8.37 8.13 1f22A21 LEU 24 HA 0.03 0.10 0.63 -0.75 4.35 4.35 1f22A21 LEU 24 HB2 0.08 0.00 0.06 -0.04 1.64 1.75 1f22A21 LEU 24 HB3 0.04 -0.12 -0.01 -0.04 1.64 1.52 1f22A21 LEU 24 HG 0.06 0.00 0.01 -0.04 1.64 1.68 1f22A21 LEU 24 HD13 0.17 -0.04 -0.04 -0.04 0.93 0.98 1f22A21 LEU 24 HD23 0.02 0.01 -0.11 -0.04 0.89 0.76 1f22A21 GLY 25 H 0.07 0.51 0.08 -0.55 8.43 8.55 1f22A21 GLY 25 HA2 0.04 0.12 0.36 -0.51 4.01 4.02 1f22A21 GLY 25 HA3 0.04 -0.06 0.64 -0.51 4.01 4.12 1f22A21 CYS 26 H 0.06 -0.04 -0.01 -0.55 8.50 7.96 1f22A21 CYS 26 HA 0.14 0.08 0.42 -0.75 4.58 4.47 1f22A21 CYS 26 HB2 0.07 0.24 -0.16 -0.04 2.97 3.07 1f22A21 CYS 26 HB3 0.07 0.02 -0.01 -0.04 2.97 3.01 1f22A21 ASP 27 H 0.06 0.13 0.11 -0.55 8.40 8.16 1f22A21 ASP 27 HA 0.06 0.21 0.20 -0.75 4.63 4.34 1f22A21 ASP 27 HB2 0.03 0.09 -0.05 -0.04 2.71 2.74 1f22A21 ASP 27 HB3 0.03 0.07 0.09 -0.04 2.70 2.86 1f22A21 ALA 28 H 0.04 -0.11 -0.41 -0.55 8.40 7.37 1f22A21 ALA 28 HA 0.01 0.09 0.22 -0.75 4.34 3.90 1f22A21 ALA 28 HB3 0.03 0.02 -0.09 -0.04 1.41 1.33 1f22A21 CYS 29 H 0.02 0.35 -0.42 -0.55 8.50 7.90 1f22A21 CYS 29 HA -0.10 0.17 0.81 -0.75 4.58 4.70 1f22A21 CYS 29 HB2 -0.24 0.01 0.02 -0.04 2.97 2.72 1f22A21 CYS 29 HB3 -0.30 -0.05 -0.02 -0.04 2.97 2.56 1f22A21 HIS 30 H 0.09 0.56 0.05 -0.55 8.41 8.57 1f22A21 HIS 30 HA 0.02 0.12 0.24 -0.75 4.63 4.26 1f22A21 HIS 30 HB2 0.04 0.00 -0.03 -0.04 3.26 3.24 1f22A21 HIS 30 HB3 0.03 -0.02 -0.13 -0.04 3.20 3.04 1f22A21 HIS 30 HD2 0.11 0.02 -0.02 -0.04 6.97 7.04 1f22A21 HIS 30 HE1 0.12 -0.06 -0.23 -0.04 7.75 7.53 1f22A21 GLU 31 H 0.04 0.44 -0.04 -0.55 8.60 8.49 1f22A21 GLU 31 HA 0.04 0.08 0.59 -0.75 4.29 4.26 1f22A21 GLU 31 HB2 0.02 -0.07 0.13 -0.04 2.09 2.12 1f22A21 GLU 31 HB3 0.02 -0.00 0.05 -0.04 1.99 2.01 1f22A21 GLU 31 HG2 0.01 0.12 -0.07 -0.04 2.34 2.36 1f22A21 GLU 31 HG3 0.00 0.12 -0.00 -0.04 2.34 2.41 1f22A21 GLY 32 H 0.04 0.13 0.02 -0.55 8.43 8.07 1f22A21 GLY 32 HA2 0.03 0.07 0.19 -0.51 4.01 3.79 1f22A21 GLY 32 HA3 0.03 0.02 0.36 -0.51 4.01 3.91 1f22A21 THR 33 H 0.05 0.59 -0.24 -0.55 8.28 8.13 1f22A21 THR 33 HA 0.02 0.07 0.31 -0.75 4.39 4.03 1f22A21 THR 33 HB 0.02 0.15 0.23 -0.04 4.32 4.68 1f22A21 THR 33 HG23 -0.00 -0.02 -0.07 -0.04 1.22 1.09 1f22A21 PRO 34 HA 0.00 0.14 0.32 -0.51 4.44 4.40 1f22A21 PRO 34 HB2 -0.41 -0.02 0.18 -0.04 2.28 1.99 1f22A21 PRO 34 HB3 -1.02 0.01 0.04 -0.04 2.02 1.01 1f22A21 PRO 34 HG2 -0.12 0.04 0.03 -0.04 2.03 1.93 1f22A21 PRO 34 HG3 -0.17 0.04 0.05 -0.04 2.03 1.90 1f22A21 PRO 34 HD2 -0.04 0.10 0.11 -0.04 3.68 3.81 1f22A21 PRO 34 HD3 -0.06 0.16 0.08 -0.04 3.65 3.79 1f22A21 ALA 35 H 0.04 0.71 -0.49 -0.55 8.40 8.11 1f22A21 ALA 35 HA 0.01 0.04 0.60 -0.75 4.34 4.24 1f22A21 ALA 35 HB3 0.02 0.01 0.11 -0.04 1.41 1.51 1f22A21 LYS 36 H 0.06 0.41 -0.60 -0.55 8.42 7.73 1f22A21 LYS 36 HA 0.16 -0.07 0.22 -0.75 4.32 3.88 1f22A21 LYS 36 HB2 0.06 0.05 -0.14 -0.04 1.87 1.80 1f22A21 LYS 36 HB3 0.07 0.25 0.11 -0.04 1.79 2.18 1f22A21 LYS 36 HG2 0.13 -0.13 0.03 -0.04 1.46 1.46 1f22A21 LYS 36 HG3 0.08 -0.01 -0.00 -0.04 1.46 1.49 1f22A21 LYS 36 HD2 0.08 -0.04 -0.01 -0.04 1.69 1.68 1f22A21 LYS 36 HD3 0.06 0.01 -0.01 -0.04 1.68 1.69 1f22A21 LYS 36 HE2 0.05 0.07 0.03 -0.04 2.99 3.10 1f22A21 LYS 36 HE3 0.08 -0.04 -0.15 -0.04 2.99 2.84 1f22A21 ILE 37 H 0.13 0.02 -0.07 -0.55 8.25 7.78 1f22A21 ILE 37 HA 0.03 0.29 0.37 -0.75 4.18 4.12 1f22A21 ILE 37 HB -0.03 -0.12 0.13 -0.04 1.89 1.83 1f22A21 ILE 37 HG12 0.09 -0.08 -0.25 -0.04 1.49 1.21 1f22A21 ILE 37 HG13 -0.18 -0.02 -0.07 -0.04 1.21 0.90 1f22A21 ILE 37 HG23 -0.08 0.03 -0.04 -0.04 0.93 0.79 1f22A21 ILE 37 HD13 -0.06 0.08 -0.13 -0.04 0.88 0.73 1f22A21 ALA 38 H -0.06 0.07 -0.03 -0.55 8.40 7.82 1f22A21 ALA 38 HA -0.03 0.05 0.34 -0.75 4.34 3.94 1f22A21 ALA 38 HB3 -0.03 0.05 0.09 -0.04 1.41 1.48 1f22A21 ILE 39 H -0.25 0.16 0.14 -0.55 8.25 7.75 1f22A21 ILE 39 HA -0.26 0.05 0.65 -0.75 4.18 3.86 1f22A21 ILE 39 HB -1.01 0.02 0.18 -0.04 1.89 1.03 1f22A21 ILE 39 HG12 -0.24 -0.14 0.05 -0.04 1.49 1.11 1f22A21 ILE 39 HG13 -0.35 0.07 0.01 -0.04 1.21 0.90 1f22A21 ILE 39 HG23 -0.51 -0.01 -0.11 -0.04 0.93 0.25 1f22A21 ILE 39 HD13 -0.20 0.03 -0.02 -0.04 0.88 0.64 1f22A21 ASP 40 H -0.21 0.10 0.28 -0.55 8.40 8.02 1f22A21 ASP 40 HA -0.20 0.25 0.80 -0.75 4.63 4.73 1f22A21 ASP 40 HB2 -0.10 0.00 0.17 -0.04 2.71 2.74 1f22A21 ASP 40 HB3 -0.11 0.19 0.06 -0.04 2.70 2.80 1f22A21 LYS 41 H -0.15 0.24 0.13 -0.55 8.42 8.08 1f22A21 LYS 41 HA -0.62 0.08 0.36 -0.75 4.32 3.39 1f22A21 LYS 41 HB2 0.01 0.10 0.02 -0.04 1.87 1.96 1f22A21 LYS 41 HB3 -0.05 0.04 0.14 -0.04 1.79 1.87 1f22A21 LYS 41 HG2 -0.07 -0.11 0.14 -0.04 1.46 1.39 1f22A21 LYS 41 HG3 -0.02 0.07 0.03 -0.04 1.46 1.49 1f22A21 LYS 41 HD2 0.03 0.05 0.02 -0.04 1.69 1.75 1f22A21 LYS 41 HD3 -0.01 -0.01 0.07 -0.04 1.68 1.69 1f22A21 LYS 41 HE2 -0.02 -0.01 0.04 -0.04 2.99 2.97 1f22A21 LYS 41 HE3 -0.00 0.03 0.02 -0.04 2.99 3.00 1f22A21 LYS 42 H -0.11 0.06 -0.20 -0.55 8.42 7.62 1f22A21 LYS 42 HA -0.02 0.14 0.42 -0.75 4.32 4.11 1f22A21 LYS 42 HB2 -0.06 -0.10 0.10 -0.04 1.87 1.77 1f22A21 LYS 42 HB3 -0.03 0.10 -0.00 -0.04 1.79 1.81 1f22A21 LYS 42 HG2 -0.01 0.07 0.03 -0.04 1.46 1.51 1f22A21 LYS 42 HG3 -0.03 -0.09 0.06 -0.04 1.46 1.36 1f22A21 LYS 42 HD2 -0.03 -0.01 0.03 -0.04 1.69 1.64 1f22A21 LYS 42 HD3 -0.03 0.02 0.02 -0.04 1.68 1.65 1f22A21 LYS 42 HE2 -0.01 0.03 0.01 -0.04 2.99 2.97 1f22A21 LYS 42 HE3 -0.01 0.03 0.00 -0.04 2.99 2.97 1f22A21 SER 43 H -0.12 0.02 -0.13 -0.55 8.46 7.69 1f22A21 SER 43 HA -0.08 0.10 0.21 -0.75 4.49 3.97 1f22A21 SER 43 HB2 -0.18 -0.14 0.23 -0.04 3.95 3.81 1f22A21 SER 43 HB3 -0.13 0.11 0.04 -0.04 3.93 3.92 1f22A21 ALA 44 H -0.23 0.64 -0.10 -0.55 8.40 8.15 1f22A21 ALA 44 HA -0.16 -0.13 0.34 -0.75 4.34 3.64 1f22A21 ALA 44 HB3 -0.36 0.01 -0.04 -0.04 1.41 0.97 1f22A21 HIS 45 H -0.24 0.60 -0.07 -0.55 8.41 8.15 1f22A21 HIS 45 HA 0.00 0.02 0.47 -0.75 4.63 4.37 1f22A21 HIS 45 HB2 -0.01 0.07 0.07 -0.04 3.26 3.35 1f22A21 HIS 45 HB3 0.01 0.01 0.13 -0.04 3.20 3.30 1f22A21 HIS 45 HD2 0.03 -0.01 -0.07 -0.04 6.97 6.88 1f22A21 HIS 45 HE1 0.04 -0.06 0.01 -0.04 7.75 7.69 1f22A21 LYS 46 H 0.00 0.41 -0.30 -0.55 8.42 7.98 1f22A21 LYS 46 HA 0.03 0.07 0.56 -0.75 4.32 4.22 1f22A21 LYS 46 HB2 0.01 -0.05 0.05 -0.04 1.87 1.84 1f22A21 LYS 46 HB3 -0.02 -0.06 0.06 -0.04 1.79 1.73 1f22A21 LYS 46 HG2 0.00 -0.00 -0.01 -0.04 1.46 1.41 1f22A21 LYS 46 HG3 -0.01 -0.09 -0.05 -0.04 1.46 1.27 1f22A21 LYS 46 HD2 -0.02 -0.01 -0.06 -0.04 1.69 1.56 1f22A21 LYS 46 HD3 -0.01 0.04 -0.34 -0.04 1.68 1.34 1f22A21 LYS 46 HE2 -0.01 0.01 -0.05 -0.04 2.99 2.89 1f22A21 LYS 46 HE3 -0.01 -0.02 -0.05 -0.04 2.99 2.87 1f22A21 ASP 47 H -0.03 0.41 -0.02 -0.55 8.40 8.21 1f22A21 ASP 47 HA -0.01 0.08 0.41 -0.75 4.63 4.35 1f22A21 ASP 47 HB2 -0.02 -0.06 0.06 -0.04 2.71 2.64 1f22A21 ASP 47 HB3 -0.02 0.00 0.06 -0.04 2.70 2.70 1f22A21 ALA 48 H -0.02 0.14 -0.17 -0.55 8.40 7.80 1f22A21 ALA 48 HA -0.07 0.16 0.23 -0.75 4.34 3.91 1f22A21 ALA 48 HB3 -0.12 -0.02 -0.08 -0.04 1.41 1.15 1f22A21 CYS 49 H -0.03 0.34 0.26 -0.55 8.50 8.52 1f22A21 CYS 49 HA 0.14 0.14 0.75 -0.75 4.58 4.86 1f22A21 CYS 49 HB2 0.05 0.10 0.11 -0.04 2.97 3.18 1f22A21 CYS 49 HB3 0.12 0.02 0.04 -0.04 2.97 3.11 1f22A21 LYS 50 H 0.07 0.60 0.19 -0.55 8.42 8.72 1f22A21 LYS 50 HA 0.13 0.08 0.26 -0.75 4.32 4.04 1f22A21 LYS 50 HB2 0.11 -0.11 0.16 -0.04 1.87 1.99 1f22A21 LYS 50 HB3 0.07 0.20 0.18 -0.04 1.79 2.20 1f22A21 LYS 50 HG2 0.05 -0.04 0.13 -0.04 1.46 1.56 1f22A21 LYS 50 HG3 0.05 0.14 0.15 -0.04 1.46 1.77 1f22A21 LYS 50 HD2 0.01 -0.05 0.13 -0.04 1.69 1.75 1f22A21 LYS 50 HD3 0.05 -0.00 0.22 -0.04 1.68 1.90 1f22A21 LYS 50 HE2 0.02 -0.08 0.12 -0.04 2.99 3.01 1f22A21 LYS 50 HE3 0.02 -0.09 0.14 -0.04 2.99 3.01 1f22A21 THR 51 H 0.05 0.40 -0.36 -0.55 8.28 7.82 1f22A21 THR 51 HA 0.01 0.17 0.67 -0.75 4.39 4.49 1f22A21 THR 51 HB -0.02 -0.11 -0.25 -0.04 4.32 3.90 1f22A21 THR 51 HG23 -0.02 -0.00 -0.11 -0.04 1.22 1.05 1f22A21 CYS 52 H -0.09 0.18 0.03 -0.55 8.50 8.08 1f22A21 CYS 52 HA -0.10 0.13 0.66 -0.75 4.58 4.52 1f22A21 CYS 52 HB2 -0.44 0.06 0.26 -0.04 2.97 2.81 1f22A21 CYS 52 HB3 -0.37 -0.01 0.04 -0.04 2.97 2.60 1f22A21 HIS 53 H -0.38 0.25 0.07 -0.55 8.41 7.81 1f22A21 HIS 53 HA 0.02 0.06 0.02 -0.75 4.63 3.98 1f22A21 HIS 53 HB2 0.02 0.10 -0.00 -0.04 3.26 3.34 1f22A21 HIS 53 HB3 0.02 -0.08 0.12 -0.04 3.20 3.23 1f22A21 HIS 53 HD2 0.05 -0.00 -0.02 -0.04 6.97 6.96 1f22A21 HIS 53 HE1 0.04 -0.09 0.12 -0.04 7.75 7.78 1f22A21 LYS 54 H 0.02 0.47 -0.89 -0.55 8.42 7.47 1f22A21 LYS 54 HA 0.04 0.04 0.20 -0.75 4.32 3.84 1f22A21 LYS 54 HB2 0.01 -0.01 0.09 -0.04 1.87 1.92 1f22A21 LYS 54 HB3 0.01 -0.03 -0.04 -0.04 1.79 1.70 1f22A21 LYS 54 HG2 0.01 -0.06 -0.15 -0.04 1.46 1.22 1f22A21 LYS 54 HG3 0.00 0.08 0.08 -0.04 1.46 1.57 1f22A21 LYS 54 HD2 0.02 -0.04 0.00 -0.04 1.69 1.63 1f22A21 LYS 54 HD3 0.01 0.04 0.04 -0.04 1.68 1.73 1f22A21 LYS 54 HE2 0.01 -0.03 -0.01 -0.04 2.99 2.92 1f22A21 LYS 54 HE3 0.01 -0.03 0.02 -0.04 2.99 2.94 1f22A21 SER 55 H 0.03 0.10 -0.24 -0.55 8.46 7.80 1f22A21 SER 55 HA 0.03 0.21 0.70 -0.75 4.49 4.68 1f22A21 SER 55 HB2 0.01 0.01 -0.08 -0.04 3.95 3.85 1f22A21 SER 55 HB3 0.01 -0.02 0.04 -0.04 3.93 3.92 1f22A21 ASN 56 H 0.06 0.63 -0.11 -0.55 8.53 8.57 1f22A21 ASN 56 HA 0.03 0.12 0.63 -0.75 4.76 4.78 1f22A21 ASN 56 HB2 0.14 0.01 0.11 -0.04 2.88 3.09 1f22A21 ASN 56 HB3 0.07 -0.02 -0.02 -0.04 2.79 2.78 1f22A21 ASN 56 HD21 0.05 -0.02 -0.07 -0.04 7.03 6.95 1f22A21 ASN 56 HD22 -0.01 0.04 -0.11 -0.04 7.74 7.62 1f22A21 ASN 57 H 0.07 0.31 0.10 -0.55 8.53 8.45 1f22A21 ASN 57 HA 0.02 0.15 0.75 -0.75 4.76 4.92 1f22A21 ASN 57 HB2 0.01 -0.01 -0.09 -0.04 2.88 2.75 1f22A21 ASN 57 HB3 -0.00 0.04 -0.08 -0.04 2.79 2.71 1f22A21 ASN 57 HD21 -0.05 0.06 -0.03 -0.04 7.03 6.96 1f22A21 ASN 57 HD22 -0.02 0.01 -0.02 -0.04 7.74 7.67 1f22A21 GLY 58 H 0.01 0.10 0.05 -0.55 8.43 8.04 1f22A21 GLY 58 HA2 0.01 0.10 0.32 -0.51 4.01 3.93 1f22A21 GLY 58 HA3 0.01 0.01 0.28 -0.51 4.01 3.80 1f22A21 PRO 59 HA 0.01 0.02 0.44 -0.51 4.44 4.40 1f22A21 PRO 59 HB2 0.01 -0.10 0.04 -0.04 2.28 2.18 1f22A21 PRO 59 HB3 0.01 0.03 0.11 -0.04 2.02 2.12 1f22A21 PRO 59 HG2 -0.01 0.03 -0.12 -0.04 2.03 1.90 1f22A21 PRO 59 HG3 0.00 0.08 -0.05 -0.04 2.03 2.02 1f22A21 PRO 59 HD2 0.00 -0.05 0.11 -0.04 3.68 3.70 1f22A21 PRO 59 HD3 0.00 0.12 0.09 -0.04 3.65 3.83 1f22A21 THR 60 H 0.01 0.42 0.41 -0.55 8.28 8.58 1f22A21 THR 60 HA 0.02 0.06 0.23 -0.75 4.39 3.95 1f22A21 THR 60 HB 0.02 -0.02 -0.05 -0.04 4.32 4.23 1f22A21 THR 60 HG23 0.03 0.06 -0.03 -0.04 1.22 1.24 1f22A21 LYS 61 H 0.00 0.02 0.05 -0.55 8.42 7.94 1f22A21 LYS 61 HA -0.01 0.15 0.64 -0.75 4.32 4.34 1f22A21 LYS 61 HB2 -0.01 -0.08 0.20 -0.04 1.87 1.95 1f22A21 LYS 61 HB3 -0.02 0.02 0.09 -0.04 1.79 1.83 1f22A21 LYS 61 HG2 -0.01 0.06 0.05 -0.04 1.46 1.52 1f22A21 LYS 61 HG3 -0.00 -0.01 0.09 -0.04 1.46 1.50 1f22A21 LYS 61 HD2 -0.01 -0.02 0.05 -0.04 1.69 1.68 1f22A21 LYS 61 HD3 -0.01 -0.00 0.04 -0.04 1.68 1.66 1f22A21 LYS 61 HE2 -0.00 0.03 0.02 -0.04 2.99 2.99 1f22A21 LYS 61 HE3 -0.00 0.01 0.03 -0.04 2.99 2.99 1f22A21 CYS 62 H 0.00 0.17 0.07 -0.55 8.50 8.19 1f22A21 CYS 62 HA 0.04 0.17 0.66 -0.75 4.58 4.69 1f22A21 CYS 62 HB2 0.01 0.04 -0.02 -0.04 2.97 2.96 1f22A21 CYS 62 HB3 0.04 -0.05 0.12 -0.04 2.97 3.04 1f22A21 GLY 63 H 0.08 0.13 0.06 -0.55 8.43 8.15 1f22A21 GLY 63 HA2 0.05 0.17 0.35 -0.51 4.01 4.07 1f22A21 GLY 63 HA3 0.02 0.13 0.60 -0.51 4.01 4.25 1f22A21 GLY 64 H 0.01 0.24 -0.69 -0.55 8.43 7.44 1f22A21 GLY 64 HA2 -0.03 0.01 0.20 -0.51 4.01 3.68 1f22A21 GLY 64 HA3 -0.04 0.11 0.16 -0.51 4.01 3.73 1f22A21 CYS 65 H -0.01 -0.11 -0.40 -0.55 8.50 7.43 1f22A21 CYS 65 HA -0.05 0.22 0.73 -0.75 4.58 4.73 1f22A21 CYS 65 HB2 -0.22 -0.10 0.00 -0.04 2.97 2.61 1f22A21 CYS 65 HB3 -0.10 -0.01 -0.07 -0.04 2.97 2.74 1f22A21 HIS 66 H -0.10 -0.05 -0.03 -0.55 8.41 7.68 1f22A21 HIS 66 HA 0.05 0.18 0.17 -0.75 4.63 4.28 1f22A21 HIS 66 HB2 0.03 -0.11 0.03 -0.04 3.26 3.18 1f22A21 HIS 66 HB3 0.04 0.06 -0.28 -0.04 3.20 2.98 1f22A21 HIS 66 HD2 0.06 -0.05 0.00 -0.04 6.97 6.94 1f22A21 HIS 66 HE1 0.09 -0.06 -0.07 -0.04 7.75 7.66 1f22A21 ILE 67 H 0.08 0.63 0.19 -0.55 8.25 8.61 1f22A21 ILE 67 HA 0.05 0.13 0.63 -0.75 4.18 4.23 1f22A21 ILE 67 HB 0.04 -0.07 0.24 -0.04 1.89 2.06 1f22A21 ILE 67 HG12 0.03 0.09 0.18 -0.04 1.49 1.75 1f22A21 ILE 67 HG13 0.02 -0.08 0.06 -0.04 1.21 1.17 1f22A21 ILE 67 HG23 0.02 -0.01 -0.01 -0.04 0.93 0.89 1f22A21 ILE 67 HD13 0.02 0.02 -0.08 -0.04 0.88 0.79 1f22A21 LYS 68 H 0.06 0.57 0.05 -0.55 8.42 8.55 1f22A21 LYS 68 HA 0.03 0.13 0.30 -0.75 4.32 4.02 1f22A21 LYS 68 HB2 0.04 0.06 -0.19 -0.04 1.87 1.74 1f22A21 LYS 68 HB3 0.04 -0.03 -0.09 -0.04 1.79 1.66 1f22A21 LYS 68 HG2 0.01 -0.02 0.07 -0.04 1.46 1.48 1f22A21 LYS 68 HG3 -0.00 0.17 0.08 -0.04 1.46 1.67 1f22A21 LYS 68 HD2 -0.01 0.00 0.02 -0.04 1.69 1.66 1f22A21 LYS 68 HD3 -0.02 -0.03 -0.01 -0.04 1.68 1.57 1f22A21 LYS 68 HE2 0.01 -0.02 0.02 -0.04 2.99 2.96 1f22A21 LYS 68 HE3 0.00 0.01 0.02 -0.04 2.99 2.98