============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. HIS 29 0.900 16.377 7.848 9.932 -99.200 -91.000 TYR 32 0.840 22.700 7.516 5.124 -99.200 -91.000 PHE 34 1.000 21.699 -0.716 12.382 -99.200 -91.000 PHE 35 1.000 22.143 0.875 2.080 -99.200 -91.000 HIS 39 0.900 27.144 2.392 2.288 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x22A18 GLY 1 HA2 -0.00 -0.03 0.18 -0.51 4.01 3.64 1x22A18 GLY 1 HA3 -0.00 -0.05 0.18 -0.51 4.01 3.63 1x22A18 LYS 2 H -0.00 0.13 0.16 -0.55 8.42 8.15 1x22A18 LYS 2 HA -0.00 0.18 0.97 -0.75 4.32 4.71 1x22A18 LYS 2 HB2 -0.00 -0.00 -0.03 -0.04 1.87 1.80 1x22A18 LYS 2 HB3 -0.00 0.00 0.08 -0.04 1.79 1.83 1x22A18 LYS 2 HG2 -0.00 0.07 -0.16 -0.04 1.46 1.33 1x22A18 LYS 2 HG3 -0.00 -0.08 0.02 -0.04 1.46 1.37 1x22A18 LYS 2 HD2 -0.00 -0.01 0.00 -0.04 1.69 1.64 1x22A18 LYS 2 HD3 0.00 -0.00 -0.02 -0.04 1.68 1.62 1x22A18 LYS 2 HE2 -0.00 0.02 -0.03 -0.04 2.99 2.94 1x22A18 LYS 2 HE3 -0.00 0.00 -0.02 -0.04 2.99 2.93 1x22A18 ILE 3 H -0.00 0.11 0.11 -0.55 8.25 7.92 1x22A18 ILE 3 HA -0.00 0.05 0.39 -0.75 4.18 3.86 1x22A18 ILE 3 HB -0.00 -0.05 -0.23 -0.04 1.89 1.57 1x22A18 ILE 3 HG12 -0.00 0.00 -0.00 -0.04 1.49 1.45 1x22A18 ILE 3 HG13 -0.00 -0.00 0.11 -0.04 1.21 1.28 1x22A18 ILE 3 HG23 -0.00 0.06 -0.22 -0.04 0.93 0.73 1x22A18 ILE 3 HD13 -0.00 -0.00 -0.01 -0.04 0.88 0.83 1x22A18 PRO 4 HA -0.00 0.04 0.35 -0.51 4.44 4.32 1x22A18 PRO 4 HB2 -0.00 -0.01 0.23 -0.04 2.28 2.46 1x22A18 PRO 4 HB3 -0.00 0.04 0.12 -0.04 2.02 2.14 1x22A18 PRO 4 HG2 -0.00 0.08 0.10 -0.04 2.03 2.16 1x22A18 PRO 4 HG3 -0.00 0.08 0.10 -0.04 2.03 2.17 1x22A18 PRO 4 HD2 -0.00 0.13 0.17 -0.04 3.68 3.94 1x22A18 PRO 4 HD3 -0.00 0.13 0.19 -0.04 3.65 3.92 1x22A18 VAL 5 H -0.00 0.32 0.38 -0.55 8.24 8.39 1x22A18 VAL 5 HA -0.00 0.11 0.55 -0.75 4.13 4.04 1x22A18 VAL 5 HB -0.00 0.11 0.20 -0.04 2.12 2.38 1x22A18 VAL 5 HG13 -0.00 -0.02 -0.12 -0.04 0.97 0.78 1x22A18 VAL 5 HG23 -0.00 0.05 0.10 -0.04 0.95 1.06 1x22A18 LYS 6 H -0.00 0.16 -0.01 -0.55 8.42 8.02 1x22A18 LYS 6 HA -0.00 0.12 0.41 -0.75 4.32 4.10 1x22A18 LYS 6 HB2 -0.00 -0.00 0.02 -0.04 1.87 1.85 1x22A18 LYS 6 HB3 -0.00 0.05 0.08 -0.04 1.79 1.88 1x22A18 LYS 6 HG2 -0.00 0.02 0.03 -0.04 1.46 1.47 1x22A18 LYS 6 HG3 -0.00 -0.00 0.06 -0.04 1.46 1.48 1x22A18 LYS 6 HD2 -0.00 0.01 0.02 -0.04 1.69 1.67 1x22A18 LYS 6 HD3 -0.00 0.03 0.01 -0.04 1.68 1.69 1x22A18 LYS 6 HE2 -0.00 0.03 0.01 -0.04 2.99 2.99 1x22A18 LYS 6 HE3 -0.00 -0.03 0.01 -0.04 2.99 2.93 1x22A18 ALA 7 H -0.00 0.06 -0.89 -0.55 8.40 7.02 1x22A18 ALA 7 HA -0.00 0.12 0.60 -0.75 4.34 4.31 1x22A18 ALA 7 HB3 -0.00 0.01 0.04 -0.04 1.41 1.41 1x22A18 ILE 8 H -0.00 0.41 0.04 -0.55 8.25 8.15 1x22A18 ILE 8 HA -0.00 0.04 0.44 -0.75 4.18 3.91 1x22A18 ILE 8 HB -0.00 0.08 0.14 -0.04 1.89 2.07 1x22A18 ILE 8 HG12 -0.00 -0.04 0.04 -0.04 1.49 1.45 1x22A18 ILE 8 HG13 -0.00 -0.02 0.07 -0.04 1.21 1.23 1x22A18 ILE 8 HG23 -0.00 0.01 0.03 -0.04 0.93 0.93 1x22A18 ILE 8 HD13 -0.00 0.01 0.00 -0.04 0.88 0.85 1x22A18 LYS 9 H -0.00 0.45 -0.31 -0.55 8.42 8.00 1x22A18 LYS 9 HA -0.00 0.07 0.45 -0.75 4.32 4.09 1x22A18 LYS 9 HB2 -0.00 0.15 0.12 -0.04 1.87 2.10 1x22A18 LYS 9 HB3 -0.00 0.04 0.00 -0.04 1.79 1.79 1x22A18 LYS 9 HG2 -0.00 -0.01 0.03 -0.04 1.46 1.44 1x22A18 LYS 9 HG3 -0.00 0.01 -0.01 -0.04 1.46 1.42 1x22A18 LYS 9 HD2 -0.00 -0.01 -0.18 -0.04 1.69 1.45 1x22A18 LYS 9 HD3 -0.00 0.01 -0.04 -0.04 1.68 1.60 1x22A18 LYS 9 HE2 -0.00 -0.00 -0.03 -0.04 2.99 2.92 1x22A18 LYS 9 HE3 -0.00 0.00 -0.05 -0.04 2.99 2.90 1x22A18 LYS 10 H -0.00 0.35 -0.21 -0.55 8.42 8.01 1x22A18 LYS 10 HA -0.00 0.03 0.36 -0.75 4.32 3.95 1x22A18 LYS 10 HB2 -0.00 0.15 0.18 -0.04 1.87 2.16 1x22A18 LYS 10 HB3 -0.00 -0.05 0.06 -0.04 1.79 1.76 1x22A18 LYS 10 HG2 -0.00 0.00 0.15 -0.04 1.46 1.57 1x22A18 LYS 10 HG3 -0.00 0.02 0.13 -0.04 1.46 1.57 1x22A18 LYS 10 HD2 -0.00 -0.02 0.04 -0.04 1.69 1.68 1x22A18 LYS 10 HD3 -0.00 -0.03 0.06 -0.04 1.68 1.67 1x22A18 LYS 10 HE2 -0.00 -0.01 0.02 -0.04 2.99 2.95 1x22A18 LYS 10 HE3 -0.00 -0.01 0.02 -0.04 2.99 2.96 1x22A18 ALA 11 H -0.00 0.38 -0.55 -0.55 8.40 7.69 1x22A18 ALA 11 HA -0.00 -0.01 0.48 -0.75 4.34 4.06 1x22A18 ALA 11 HB3 -0.00 0.04 0.09 -0.04 1.41 1.50 1x22A18 GLY 12 H -0.00 0.49 -0.06 -0.55 8.43 8.32 1x22A18 GLY 12 HA2 -0.00 -0.03 0.37 -0.51 4.01 3.84 1x22A18 GLY 12 HA3 -0.00 0.08 0.37 -0.51 4.01 3.94 1x22A18 ALA 13 H -0.00 0.27 -0.97 -0.55 8.40 7.15 1x22A18 ALA 13 HA -0.00 0.08 0.62 -0.75 4.34 4.28 1x22A18 ALA 13 HB3 -0.00 0.05 0.08 -0.04 1.41 1.50 1x22A18 ALA 14 H -0.00 0.56 0.23 -0.55 8.40 8.64 1x22A18 ALA 14 HA -0.00 0.03 0.44 -0.75 4.34 4.06 1x22A18 ALA 14 HB3 -0.00 0.01 0.14 -0.04 1.41 1.52 1x22A18 ILE 15 H -0.00 0.87 -0.00 -0.55 8.25 8.57 1x22A18 ILE 15 HA -0.00 -0.00 0.42 -0.75 4.18 3.84 1x22A18 ILE 15 HB -0.00 0.06 0.05 -0.04 1.89 1.95 1x22A18 ILE 15 HG12 0.00 -0.01 -0.09 -0.04 1.49 1.35 1x22A18 ILE 15 HG13 0.00 -0.04 0.05 -0.04 1.21 1.18 1x22A18 ILE 15 HG23 -0.00 0.01 -0.07 -0.04 0.93 0.83 1x22A18 ILE 15 HD13 0.00 0.00 -0.03 -0.04 0.88 0.81 1x22A18 GLY 16 H -0.00 0.34 -0.41 -0.55 8.43 7.82 1x22A18 GLY 16 HA2 -0.00 -0.03 0.37 -0.51 4.01 3.84 1x22A18 GLY 16 HA3 -0.00 0.16 0.35 -0.51 4.01 4.01 1x22A18 LYS 17 H -0.00 0.43 -0.49 -0.55 8.42 7.80 1x22A18 LYS 17 HA -0.00 0.03 0.52 -0.75 4.32 4.11 1x22A18 LYS 17 HB2 -0.00 -0.06 0.09 -0.04 1.87 1.86 1x22A18 LYS 17 HB3 -0.00 0.13 0.17 -0.04 1.79 2.05 1x22A18 LYS 17 HG2 -0.00 0.11 -0.06 -0.04 1.46 1.48 1x22A18 LYS 17 HG3 -0.00 -0.09 -0.13 -0.04 1.46 1.19 1x22A18 LYS 17 HD2 -0.00 -0.02 0.10 -0.04 1.69 1.72 1x22A18 LYS 17 HD3 -0.00 -0.04 0.06 -0.04 1.68 1.66 1x22A18 LYS 17 HE2 -0.00 -0.03 0.01 -0.04 2.99 2.93 1x22A18 LYS 17 HE3 -0.00 -0.02 -0.01 -0.04 2.99 2.91 1x22A18 GLY 18 H -0.00 0.52 -0.01 -0.55 8.43 8.39 1x22A18 GLY 18 HA2 -0.00 0.01 0.45 -0.51 4.01 3.96 1x22A18 GLY 18 HA3 -0.00 0.06 0.39 -0.51 4.01 3.95 1x22A18 LEU 19 H -0.00 0.60 -0.10 -0.55 8.37 8.32 1x22A18 LEU 19 HA 0.00 0.02 0.46 -0.75 4.35 4.09 1x22A18 LEU 19 HB2 -0.00 0.09 0.00 -0.04 1.64 1.69 1x22A18 LEU 19 HB3 0.00 -0.03 0.08 -0.04 1.64 1.65 1x22A18 LEU 19 HG -0.00 0.21 0.04 -0.04 1.64 1.85 1x22A18 LEU 19 HD13 0.00 -0.02 -0.04 -0.04 0.93 0.83 1x22A18 LEU 19 HD23 0.00 0.00 -0.01 -0.04 0.89 0.84 1x22A18 ARG 20 H -0.00 0.37 -0.37 -0.55 8.46 7.91 1x22A18 ARG 20 HA -0.01 0.01 0.47 -0.75 4.34 4.06 1x22A18 ARG 20 HB2 -0.00 0.29 0.26 -0.04 1.90 2.40 1x22A18 ARG 20 HB3 -0.00 0.05 0.07 -0.04 1.80 1.88 1x22A18 ARG 20 HG2 -0.01 -0.04 0.05 -0.04 1.67 1.64 1x22A18 ARG 20 HG3 -0.01 -0.05 0.10 -0.04 1.67 1.67 1x22A18 ARG 20 HD2 -0.00 -0.02 0.00 -0.04 3.22 3.16 1x22A18 ARG 20 HD3 -0.01 -0.03 0.01 -0.04 3.22 3.16 1x22A18 ALA 21 H -0.00 0.39 -0.47 -0.55 8.40 7.77 1x22A18 ALA 21 HA -0.01 0.04 0.52 -0.75 4.34 4.14 1x22A18 ALA 21 HB3 -0.00 0.04 0.15 -0.04 1.41 1.56 1x22A18 ILE 22 H -0.00 0.45 -0.00 -0.55 8.25 8.14 1x22A18 ILE 22 HA 0.00 0.05 0.49 -0.75 4.18 3.97 1x22A18 ILE 22 HB 0.01 0.08 0.04 -0.04 1.89 1.98 1x22A18 ILE 22 HG12 0.00 0.24 0.20 -0.04 1.49 1.89 1x22A18 ILE 22 HG13 0.00 -0.03 0.05 -0.04 1.21 1.19 1x22A18 ILE 22 HG23 0.01 -0.01 0.06 -0.04 0.93 0.96 1x22A18 ILE 22 HD13 0.00 -0.01 -0.01 -0.04 0.88 0.82 1x22A18 ASN 23 H -0.00 0.31 -0.46 -0.55 8.53 7.83 1x22A18 ASN 23 HA -0.01 0.07 0.51 -0.75 4.76 4.58 1x22A18 ASN 23 HB2 -0.01 0.18 0.21 -0.04 2.88 3.22 1x22A18 ASN 23 HB3 -0.01 0.01 -0.04 -0.04 2.79 2.70 1x22A18 ASN 23 HD21 0.00 0.03 -0.04 -0.04 7.03 6.98 1x22A18 ASN 23 HD22 0.00 -0.03 -0.02 -0.04 7.74 7.65 1x22A18 ILE 24 H -0.01 0.54 -0.12 -0.55 8.25 8.11 1x22A18 ILE 24 HA -0.03 0.04 0.45 -0.75 4.18 3.88 1x22A18 ILE 24 HB -0.02 -0.06 0.08 -0.04 1.89 1.85 1x22A18 ILE 24 HG12 -0.01 0.16 0.45 -0.04 1.49 2.05 1x22A18 ILE 24 HG13 -0.01 -0.00 0.11 -0.04 1.21 1.27 1x22A18 ILE 24 HG23 -0.01 0.08 0.11 -0.04 0.93 1.06 1x22A18 ILE 24 HD13 -0.01 -0.04 0.06 -0.04 0.88 0.85 1x22A18 ALA 25 H -0.02 0.35 -0.35 -0.55 8.40 7.84 1x22A18 ALA 25 HA -0.03 0.07 0.63 -0.75 4.34 4.26 1x22A18 ALA 25 HB3 -0.00 0.03 0.09 -0.04 1.41 1.49 1x22A18 SER 26 H -0.01 0.43 -0.20 -0.55 8.46 8.13 1x22A18 SER 26 HA 0.11 0.03 0.49 -0.75 4.49 4.36 1x22A18 SER 26 HB2 0.01 0.07 0.20 -0.04 3.95 4.19 1x22A18 SER 26 HB3 0.12 -0.07 0.14 -0.04 3.93 4.08 1x22A18 THR 27 H -0.11 0.10 -0.86 -0.55 8.28 6.86 1x22A18 THR 27 HA -0.22 0.10 0.69 -0.75 4.39 4.21 1x22A18 THR 27 HB -0.06 -0.08 -0.02 -0.04 4.32 4.11 1x22A18 THR 27 HG23 -0.05 -0.04 -0.06 -0.04 1.22 1.02 1x22A18 ALA 28 H -0.12 0.42 -0.04 -0.55 8.40 8.11 1x22A18 ALA 28 HA -0.06 0.02 0.39 -0.75 4.34 3.93 1x22A18 ALA 28 HB3 -0.07 0.07 0.16 -0.04 1.41 1.53 1x22A18 HIS 29 H -0.11 0.29 -0.18 -0.55 8.41 7.86 1x22A18 HIS 29 HA -0.04 0.01 0.33 -0.75 4.63 4.18 1x22A18 HIS 29 HB2 0.03 0.00 0.02 -0.04 3.26 3.28 1x22A18 HIS 29 HB3 -0.05 0.01 0.08 -0.04 3.20 3.19 1x22A18 HIS 29 HD2 -0.00 -0.01 0.03 -0.04 6.97 6.95 1x22A18 HIS 29 HE1 0.06 -0.06 0.03 -0.04 7.75 7.73 1x22A18 ASP 30 H -0.63 0.16 -0.58 -0.55 8.40 6.81 1x22A18 ASP 30 HA 0.30 -0.00 0.44 -0.75 4.63 4.61 1x22A18 ASP 30 HB2 -0.29 0.13 0.27 -0.04 2.71 2.78 1x22A18 ASP 30 HB3 -0.05 0.00 0.11 -0.04 2.70 2.72 1x22A18 VAL 31 H 0.02 0.72 -0.03 -0.55 8.24 8.40 1x22A18 VAL 31 HA 0.20 0.04 0.49 -0.75 4.13 4.11 1x22A18 VAL 31 HB 0.06 0.03 0.19 -0.04 2.12 2.35 1x22A18 VAL 31 HG13 0.38 -0.02 -0.08 -0.04 0.97 1.22 1x22A18 VAL 31 HG23 0.03 -0.02 -0.06 -0.04 0.95 0.86 1x22A18 TYR 32 H 0.08 0.65 0.12 -0.55 8.29 8.59 1x22A18 TYR 32 HA -0.97 -0.03 0.35 -0.75 4.56 3.16 1x22A18 TYR 32 HB2 -0.49 -0.05 0.10 -0.04 3.06 2.58 1x22A18 TYR 32 HB3 -0.20 0.09 0.08 -0.04 2.98 2.91 1x22A18 TYR 32 HD2 -0.07 0.15 -0.02 -0.04 7.15 7.17 1x22A18 TYR 32 HE2 0.02 -0.02 -0.03 -0.04 6.85 6.79 1x22A18 SER 33 H 0.24 0.16 -1.11 -0.55 8.46 7.22 1x22A18 SER 33 HA -0.24 0.02 0.54 -0.75 4.49 4.06 1x22A18 SER 33 HB2 0.28 0.22 0.16 -0.04 3.95 4.57 1x22A18 SER 33 HB3 0.28 0.15 0.24 -0.04 3.93 4.57 1x22A18 PHE 34 H 0.39 0.53 0.16 -0.55 8.34 8.87 1x22A18 PHE 34 HA 0.06 0.02 0.41 -0.75 4.62 4.35 1x22A18 PHE 34 HB2 0.09 0.12 0.22 -0.04 3.15 3.54 1x22A18 PHE 34 HB3 0.06 -0.03 0.06 -0.04 3.06 3.11 1x22A18 PHE 34 HD2 0.05 0.07 0.09 -0.04 7.28 7.45 1x22A18 PHE 34 HE2 0.03 -0.03 0.02 -0.04 7.38 7.37 1x22A18 PHE 34 HZ 0.03 -0.03 0.01 -0.04 7.32 7.28 1x22A18 PHE 35 H 0.37 0.32 -0.73 -0.55 8.34 7.75 1x22A18 PHE 35 HA 0.09 -0.05 0.27 -0.75 4.62 4.17 1x22A18 PHE 35 HB2 -0.01 0.29 -0.01 -0.04 3.15 3.37 1x22A18 PHE 35 HB3 0.13 -0.08 0.09 -0.04 3.06 3.16 1x22A18 PHE 35 HD2 -0.37 0.13 -0.13 -0.04 7.28 6.88 1x22A18 PHE 35 HE2 -0.07 -0.02 -0.09 -0.04 7.38 7.16 1x22A18 PHE 35 HZ -0.03 -0.00 -0.06 -0.04 7.32 7.19 1x22A18 LYS 36 H 0.41 0.21 -0.07 -0.55 8.42 8.42 1x22A18 LYS 36 HA -0.12 -0.04 0.31 -0.75 4.32 3.72 1x22A18 LYS 36 HB2 -0.01 0.11 -0.14 -0.04 1.87 1.79 1x22A18 LYS 36 HB3 -0.04 0.00 0.03 -0.04 1.79 1.75 1x22A18 LYS 36 HG2 -0.10 -0.05 0.01 -0.04 1.46 1.27 1x22A18 LYS 36 HG3 -0.17 -0.06 0.08 -0.04 1.46 1.27 1x22A18 LYS 36 HD2 -0.10 -0.03 0.06 -0.04 1.69 1.58 1x22A18 LYS 36 HD3 -0.08 0.18 0.03 -0.04 1.68 1.76 1x22A18 LYS 36 HE2 -0.09 -0.06 0.01 -0.04 2.99 2.81 1x22A18 LYS 36 HE3 -0.11 -0.02 0.01 -0.04 2.99 2.83 1x22A18 PRO 37 HA -0.01 -0.06 0.38 -0.51 4.44 4.25 1x22A18 PRO 37 HB2 0.00 -0.02 0.03 -0.04 2.28 2.25 1x22A18 PRO 37 HB3 0.01 -0.09 0.16 -0.04 2.02 2.06 1x22A18 PRO 37 HG2 0.06 0.17 0.19 -0.04 2.03 2.41 1x22A18 PRO 37 HG3 0.05 -0.12 0.11 -0.04 2.03 2.04 1x22A18 PRO 37 HD2 0.06 0.26 -0.44 -0.04 3.68 3.52 1x22A18 PRO 37 HD3 -0.00 -0.07 0.12 -0.04 3.65 3.66 1x22A18 LYS 38 H -0.01 0.73 -0.74 -0.55 8.42 7.85 1x22A18 LYS 38 HA -0.09 0.12 0.84 -0.75 4.32 4.43 1x22A18 LYS 38 HB2 -0.35 0.11 0.08 -0.04 1.87 1.68 1x22A18 LYS 38 HB3 -0.64 -0.12 0.08 -0.04 1.79 1.06 1x22A18 LYS 38 HG2 -0.29 -0.08 -0.02 -0.04 1.46 1.03 1x22A18 LYS 38 HG3 -0.18 0.02 0.01 -0.04 1.46 1.27 1x22A18 LYS 38 HD2 -0.08 0.11 -0.22 -0.04 1.69 1.46 1x22A18 LYS 38 HD3 -0.10 -0.01 -0.07 -0.04 1.68 1.46 1x22A18 LYS 38 HE2 -0.08 -0.01 -0.01 -0.04 2.99 2.86 1x22A18 LYS 38 HE3 -0.05 -0.01 -0.03 -0.04 2.99 2.87 1x22A18 HIS 39 H -0.34 -0.05 -0.10 -0.55 8.41 7.38 1x22A18 HIS 39 HA 0.24 -0.06 0.26 -0.75 4.63 4.31 1x22A18 HIS 39 HB2 0.03 0.28 -0.38 -0.04 3.26 3.16 1x22A18 HIS 39 HB3 0.07 -0.04 0.15 -0.04 3.20 3.33 1x22A18 HIS 39 HD2 0.10 -0.00 0.06 -0.04 6.97 7.08 1x22A18 HIS 39 HE1 -0.01 0.12 0.12 -0.04 7.75 7.94 1x22A18 LYS 40 H 0.23 0.16 0.15 -0.55 8.42 8.41 1x22A18 LYS 40 HA 0.06 0.16 0.38 -0.75 4.32 4.17 1x22A18 LYS 40 HB2 0.04 -0.08 0.19 -0.04 1.87 1.97 1x22A18 LYS 40 HB3 0.04 0.23 -0.24 -0.04 1.79 1.78 1x22A18 LYS 40 HG2 0.07 0.03 -0.44 -0.04 1.46 1.09 1x22A18 LYS 40 HG3 0.05 0.03 -0.10 -0.04 1.46 1.40 1x22A18 LYS 40 HD2 0.12 -0.12 -0.49 -0.04 1.69 1.15 1x22A18 LYS 40 HD3 0.10 -0.03 -0.22 -0.04 1.68 1.48 1x22A18 LYS 40 HE2 0.07 0.02 -0.11 -0.04 2.99 2.93 1x22A18 LYS 40 HE3 0.12 0.04 -0.16 -0.04 2.99 2.94 1x22A18 LYS 41 H 0.05 0.17 0.12 -0.55 8.42 8.20 1x22A18 LYS 41 HA 0.05 0.15 0.91 -0.75 4.32 4.67 1x22A18 LYS 41 HB2 0.03 -0.02 0.15 -0.04 1.87 1.99 1x22A18 LYS 41 HB3 0.03 0.06 0.03 -0.04 1.79 1.88 1x22A18 LYS 41 HG2 0.03 -0.03 -0.20 -0.04 1.46 1.23 1x22A18 LYS 41 HG3 0.02 0.00 0.03 -0.04 1.46 1.47 1x22A18 LYS 41 HD2 0.02 0.02 0.00 -0.04 1.69 1.69 1x22A18 LYS 41 HD3 0.02 0.03 -0.03 -0.04 1.68 1.65 1x22A18 LYS 41 HE2 0.01 -0.01 -0.00 -0.04 2.99 2.95 1x22A18 LYS 41 HE3 0.01 -0.00 -0.01 -0.04 2.99 2.95 1x22A18 LYS 42 H 0.06 0.17 0.07 -0.55 8.42 8.16 1x22A18 LYS 42 HA 0.04 0.24 0.68 -0.75 4.32 4.53 1x22A18 LYS 42 HB2 0.04 0.02 0.05 -0.04 1.87 1.93 1x22A18 LYS 42 HB3 0.06 0.02 -0.08 -0.04 1.79 1.75 1x22A18 LYS 42 HG2 0.07 0.02 0.02 -0.04 1.46 1.54 1x22A18 LYS 42 HG3 0.07 0.00 0.10 -0.04 1.46 1.59 1x22A18 LYS 42 HD2 0.04 -0.00 0.05 -0.04 1.69 1.74 1x22A18 LYS 42 HD3 0.03 0.00 0.05 -0.04 1.68 1.72 1x22A18 LYS 42 HE2 0.03 -0.01 0.02 -0.04 2.99 2.99 1x22A18 LYS 42 HE3 0.05 0.01 0.02 -0.04 2.99 3.02