============================================================================= 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 16.775 7.251 10.470 -99.200 -91.000 TYR 32 0.840 21.804 7.502 5.002 -99.200 -91.000 PHE 34 1.000 23.843 -2.132 10.987 -99.200 -91.000 PHE 35 1.000 21.675 0.500 1.515 -99.200 -91.000 HIS 39 0.900 22.857 -2.922 2.420 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x22A4 GLY 1 HA2 0.00 -0.10 0.22 -0.51 4.01 3.62 1x22A4 GLY 1 HA3 0.00 -0.06 0.14 -0.51 4.01 3.59 1x22A4 LYS 2 H 0.00 0.02 0.07 -0.55 8.42 7.96 1x22A4 LYS 2 HA 0.00 -0.03 0.36 -0.75 4.32 3.90 1x22A4 LYS 2 HB2 0.00 0.29 -0.05 -0.04 1.87 2.08 1x22A4 LYS 2 HB3 0.00 -0.10 0.13 -0.04 1.79 1.78 1x22A4 LYS 2 HG2 0.00 -0.02 0.01 -0.04 1.46 1.41 1x22A4 LYS 2 HG3 0.00 0.01 -0.29 -0.04 1.46 1.14 1x22A4 LYS 2 HD2 0.00 -0.02 -0.00 -0.04 1.69 1.63 1x22A4 LYS 2 HD3 0.00 -0.01 -0.01 -0.04 1.68 1.62 1x22A4 LYS 2 HE2 0.00 0.01 -0.08 -0.04 2.99 2.88 1x22A4 LYS 2 HE3 0.00 0.02 -0.06 -0.04 2.99 2.91 1x22A4 ILE 3 H 0.00 0.09 0.16 -0.55 8.25 7.95 1x22A4 ILE 3 HA 0.00 0.30 0.86 -0.75 4.18 4.58 1x22A4 ILE 3 HB 0.00 -0.06 0.17 -0.04 1.89 1.96 1x22A4 ILE 3 HG12 0.00 -0.08 -0.13 -0.04 1.49 1.23 1x22A4 ILE 3 HG13 0.00 0.01 -0.00 -0.04 1.21 1.17 1x22A4 ILE 3 HG23 0.00 -0.01 -0.20 -0.04 0.93 0.68 1x22A4 ILE 3 HD13 0.00 0.03 -0.06 -0.04 0.88 0.81 1x22A4 PRO 4 HA 0.00 0.09 0.44 -0.51 4.44 4.46 1x22A4 PRO 4 HB2 0.00 -0.12 0.25 -0.04 2.28 2.37 1x22A4 PRO 4 HB3 0.00 0.14 0.13 -0.04 2.02 2.25 1x22A4 PRO 4 HG2 0.00 -0.02 0.11 -0.04 2.03 2.07 1x22A4 PRO 4 HG3 0.00 0.12 0.10 -0.04 2.03 2.21 1x22A4 PRO 4 HD2 0.00 0.07 0.19 -0.04 3.68 3.90 1x22A4 PRO 4 HD3 0.00 0.40 0.19 -0.04 3.65 4.20 1x22A4 VAL 5 H 0.00 0.75 0.31 -0.55 8.24 8.75 1x22A4 VAL 5 HA 0.00 0.12 0.55 -0.75 4.13 4.05 1x22A4 VAL 5 HB 0.00 0.03 0.10 -0.04 2.12 2.20 1x22A4 VAL 5 HG13 0.00 0.00 0.04 -0.04 0.97 0.97 1x22A4 VAL 5 HG23 0.00 0.10 0.01 -0.04 0.95 1.02 1x22A4 LYS 6 H 0.00 0.19 0.02 -0.55 8.42 8.07 1x22A4 LYS 6 HA 0.00 0.14 0.52 -0.75 4.32 4.23 1x22A4 LYS 6 HB2 0.00 0.01 0.13 -0.04 1.87 1.97 1x22A4 LYS 6 HB3 0.00 0.06 -0.02 -0.04 1.79 1.79 1x22A4 LYS 6 HG2 0.00 0.05 0.04 -0.04 1.46 1.51 1x22A4 LYS 6 HG3 0.00 -0.00 0.10 -0.04 1.46 1.52 1x22A4 LYS 6 HD2 0.00 -0.07 -0.01 -0.04 1.69 1.58 1x22A4 LYS 6 HD3 0.00 0.04 0.02 -0.04 1.68 1.70 1x22A4 LYS 6 HE2 0.00 0.01 0.01 -0.04 2.99 2.97 1x22A4 LYS 6 HE3 0.00 -0.00 -0.02 -0.04 2.99 2.93 1x22A4 ALA 7 H 0.00 0.08 -0.71 -0.55 8.40 7.22 1x22A4 ALA 7 HA 0.00 0.18 0.67 -0.75 4.34 4.43 1x22A4 ALA 7 HB3 0.00 0.06 0.06 -0.04 1.41 1.49 1x22A4 ILE 8 H 0.00 0.36 0.02 -0.55 8.25 8.08 1x22A4 ILE 8 HA 0.00 0.09 0.48 -0.75 4.18 4.00 1x22A4 ILE 8 HB 0.00 0.04 0.13 -0.04 1.89 2.02 1x22A4 ILE 8 HG12 0.00 -0.01 -0.25 -0.04 1.49 1.19 1x22A4 ILE 8 HG13 0.00 -0.01 0.07 -0.04 1.21 1.23 1x22A4 ILE 8 HG23 0.00 0.08 0.17 -0.04 0.93 1.14 1x22A4 ILE 8 HD13 0.00 0.01 -0.01 -0.04 0.88 0.84 1x22A4 LYS 9 H 0.00 0.30 -0.32 -0.55 8.42 7.85 1x22A4 LYS 9 HA 0.00 0.09 0.50 -0.75 4.32 4.16 1x22A4 LYS 9 HB2 0.00 0.01 0.14 -0.04 1.87 1.98 1x22A4 LYS 9 HB3 0.00 -0.00 -0.04 -0.04 1.79 1.71 1x22A4 LYS 9 HG2 0.00 -0.02 0.02 -0.04 1.46 1.41 1x22A4 LYS 9 HG3 0.00 0.13 0.10 -0.04 1.46 1.65 1x22A4 LYS 9 HD2 0.00 -0.03 -0.04 -0.04 1.69 1.58 1x22A4 LYS 9 HD3 0.00 -0.03 -0.04 -0.04 1.68 1.57 1x22A4 LYS 9 HE2 0.00 -0.00 -0.02 -0.04 2.99 2.92 1x22A4 LYS 9 HE3 0.00 -0.00 -0.03 -0.04 2.99 2.92 1x22A4 LYS 10 H 0.00 0.23 -0.40 -0.55 8.42 7.69 1x22A4 LYS 10 HA 0.00 0.03 0.36 -0.75 4.32 3.96 1x22A4 LYS 10 HB2 0.00 0.26 0.30 -0.04 1.87 2.39 1x22A4 LYS 10 HB3 0.00 0.00 0.00 -0.04 1.79 1.75 1x22A4 LYS 10 HG2 0.00 -0.05 0.10 -0.04 1.46 1.47 1x22A4 LYS 10 HG3 0.00 0.06 0.10 -0.04 1.46 1.58 1x22A4 LYS 10 HD2 -0.00 -0.05 0.02 -0.04 1.69 1.63 1x22A4 LYS 10 HD3 0.00 -0.01 0.03 -0.04 1.68 1.66 1x22A4 LYS 10 HE2 0.00 0.01 0.03 -0.04 2.99 2.99 1x22A4 LYS 10 HE3 -0.00 0.01 0.00 -0.04 2.99 2.96 1x22A4 ALA 11 H 0.00 0.33 -0.55 -0.55 8.40 7.63 1x22A4 ALA 11 HA -0.00 0.04 0.49 -0.75 4.34 4.12 1x22A4 ALA 11 HB3 -0.00 0.06 0.10 -0.04 1.41 1.52 1x22A4 GLY 12 H 0.00 0.42 -0.12 -0.55 8.43 8.18 1x22A4 GLY 12 HA2 0.00 0.00 0.41 -0.51 4.01 3.92 1x22A4 GLY 12 HA3 0.00 0.08 0.36 -0.51 4.01 3.93 1x22A4 ALA 13 H 0.00 0.21 -1.02 -0.55 8.40 7.05 1x22A4 ALA 13 HA 0.00 0.08 0.60 -0.75 4.34 4.26 1x22A4 ALA 13 HB3 0.00 0.02 0.07 -0.04 1.41 1.46 1x22A4 ALA 14 H -0.00 0.46 0.10 -0.55 8.40 8.41 1x22A4 ALA 14 HA -0.00 0.04 0.44 -0.75 4.34 4.06 1x22A4 ALA 14 HB3 -0.00 0.04 0.15 -0.04 1.41 1.56 1x22A4 ILE 15 H -0.00 0.42 -0.25 -0.55 8.25 7.87 1x22A4 ILE 15 HA -0.00 0.04 0.45 -0.75 4.18 3.91 1x22A4 ILE 15 HB 0.00 0.09 0.05 -0.04 1.89 1.99 1x22A4 ILE 15 HG12 -0.00 0.30 0.08 -0.04 1.49 1.83 1x22A4 ILE 15 HG13 -0.00 -0.02 -0.01 -0.04 1.21 1.14 1x22A4 ILE 15 HG23 0.00 -0.02 -0.02 -0.04 0.93 0.85 1x22A4 ILE 15 HD13 -0.00 -0.02 -0.02 -0.04 0.88 0.81 1x22A4 GLY 16 H 0.00 0.31 -0.37 -0.55 8.43 7.82 1x22A4 GLY 16 HA2 0.00 -0.01 0.37 -0.51 4.01 3.87 1x22A4 GLY 16 HA3 0.00 0.12 0.34 -0.51 4.01 3.95 1x22A4 LYS 17 H -0.00 0.43 -0.36 -0.55 8.42 7.94 1x22A4 LYS 17 HA -0.00 0.03 0.42 -0.75 4.32 4.01 1x22A4 LYS 17 HB2 -0.00 -0.01 0.10 -0.04 1.87 1.92 1x22A4 LYS 17 HB3 -0.00 0.21 0.21 -0.04 1.79 2.17 1x22A4 LYS 17 HG2 -0.00 -0.08 -0.19 -0.04 1.46 1.15 1x22A4 LYS 17 HG3 -0.00 -0.01 -0.00 -0.04 1.46 1.40 1x22A4 LYS 17 HD2 -0.00 0.03 -0.06 -0.04 1.69 1.62 1x22A4 LYS 17 HD3 -0.00 -0.04 -0.06 -0.04 1.68 1.53 1x22A4 LYS 17 HE2 -0.00 0.06 0.13 -0.04 2.99 3.14 1x22A4 LYS 17 HE3 -0.00 -0.03 0.04 -0.04 2.99 2.96 1x22A4 GLY 18 H -0.00 0.45 -0.08 -0.55 8.43 8.25 1x22A4 GLY 18 HA2 -0.00 0.01 0.41 -0.51 4.01 3.92 1x22A4 GLY 18 HA3 -0.00 0.09 0.38 -0.51 4.01 3.96 1x22A4 LEU 19 H -0.00 0.54 -0.03 -0.55 8.37 8.33 1x22A4 LEU 19 HA 0.00 -0.01 0.37 -0.75 4.35 3.96 1x22A4 LEU 19 HB2 0.00 0.14 0.08 -0.04 1.64 1.81 1x22A4 LEU 19 HB3 0.00 -0.04 0.07 -0.04 1.64 1.64 1x22A4 LEU 19 HG 0.00 0.19 0.06 -0.04 1.64 1.84 1x22A4 LEU 19 HD13 0.00 -0.01 -0.00 -0.04 0.93 0.88 1x22A4 LEU 19 HD23 0.00 -0.03 0.01 -0.04 0.89 0.83 1x22A4 ARG 20 H -0.00 0.30 -0.78 -0.55 8.46 7.43 1x22A4 ARG 20 HA -0.00 -0.04 0.51 -0.75 4.34 4.06 1x22A4 ARG 20 HB2 -0.00 0.26 0.25 -0.04 1.90 2.37 1x22A4 ARG 20 HB3 -0.00 0.11 0.21 -0.04 1.80 2.07 1x22A4 ARG 20 HG2 -0.00 -0.05 -0.00 -0.04 1.67 1.58 1x22A4 ARG 20 HG3 -0.00 -0.08 0.10 -0.04 1.67 1.65 1x22A4 ARG 20 HD2 -0.00 0.07 -0.05 -0.04 3.22 3.21 1x22A4 ARG 20 HD3 -0.00 -0.03 -0.01 -0.04 3.22 3.14 1x22A4 ALA 21 H -0.00 0.71 0.12 -0.55 8.40 8.68 1x22A4 ALA 21 HA -0.00 -0.04 0.38 -0.75 4.34 3.92 1x22A4 ALA 21 HB3 -0.00 0.05 0.14 -0.04 1.41 1.56 1x22A4 ILE 22 H -0.00 0.39 -0.41 -0.55 8.25 7.67 1x22A4 ILE 22 HA 0.00 0.02 0.44 -0.75 4.18 3.88 1x22A4 ILE 22 HB 0.00 0.26 0.16 -0.04 1.89 2.28 1x22A4 ILE 22 HG12 0.00 -0.02 0.02 -0.04 1.49 1.45 1x22A4 ILE 22 HG13 0.00 -0.03 0.03 -0.04 1.21 1.17 1x22A4 ILE 22 HG23 0.01 -0.02 -0.09 -0.04 0.93 0.79 1x22A4 ILE 22 HD13 -0.00 0.01 -0.07 -0.04 0.88 0.78 1x22A4 ASN 23 H 0.00 0.38 -0.14 -0.55 8.53 8.23 1x22A4 ASN 23 HA 0.01 0.01 0.47 -0.75 4.76 4.50 1x22A4 ASN 23 HB2 0.00 0.14 0.35 -0.04 2.88 3.33 1x22A4 ASN 23 HB3 -0.00 -0.03 0.05 -0.04 2.79 2.76 1x22A4 ASN 23 HD21 0.00 0.25 0.07 -0.04 7.03 7.31 1x22A4 ASN 23 HD22 0.01 -0.05 0.01 -0.04 7.74 7.66 1x22A4 ILE 24 H -0.01 0.70 0.09 -0.55 8.25 8.49 1x22A4 ILE 24 HA -0.02 -0.01 0.34 -0.75 4.18 3.73 1x22A4 ILE 24 HB -0.01 -0.02 0.09 -0.04 1.89 1.91 1x22A4 ILE 24 HG12 -0.02 0.01 -0.23 -0.04 1.49 1.20 1x22A4 ILE 24 HG13 -0.02 -0.04 0.07 -0.04 1.21 1.18 1x22A4 ILE 24 HG23 -0.01 0.03 0.06 -0.04 0.93 0.97 1x22A4 ILE 24 HD13 -0.01 -0.00 -0.01 -0.04 0.88 0.81 1x22A4 ALA 25 H -0.01 0.30 -0.91 -0.55 8.40 7.24 1x22A4 ALA 25 HA -0.02 -0.02 0.54 -0.75 4.34 4.09 1x22A4 ALA 25 HB3 0.00 0.02 0.14 -0.04 1.41 1.54 1x22A4 SER 26 H 0.02 0.60 0.13 -0.55 8.46 8.66 1x22A4 SER 26 HA 0.24 -0.02 0.46 -0.75 4.49 4.43 1x22A4 SER 26 HB2 0.04 0.13 0.22 -0.04 3.95 4.29 1x22A4 SER 26 HB3 0.15 -0.07 0.14 -0.04 3.93 4.10 1x22A4 THR 27 H -0.07 0.26 -0.91 -0.55 8.28 7.01 1x22A4 THR 27 HA -0.20 0.10 0.66 -0.75 4.39 4.19 1x22A4 THR 27 HB -0.07 0.11 0.04 -0.04 4.32 4.37 1x22A4 THR 27 HG23 -0.05 -0.02 -0.01 -0.04 1.22 1.10 1x22A4 ALA 28 H -0.10 0.41 0.02 -0.55 8.40 8.18 1x22A4 ALA 28 HA -0.11 0.02 0.43 -0.75 4.34 3.92 1x22A4 ALA 28 HB3 -0.08 0.02 0.21 -0.04 1.41 1.51 1x22A4 HIS 29 H -0.04 0.33 -0.07 -0.55 8.41 8.09 1x22A4 HIS 29 HA 0.07 0.02 0.33 -0.75 4.63 4.30 1x22A4 HIS 29 HB2 0.11 0.00 0.03 -0.04 3.26 3.37 1x22A4 HIS 29 HB3 -0.05 0.02 0.10 -0.04 3.20 3.22 1x22A4 HIS 29 HD2 -0.01 0.02 0.06 -0.04 6.97 6.99 1x22A4 HIS 29 HE1 0.03 -0.05 0.01 -0.04 7.75 7.69 1x22A4 ASP 30 H -0.72 0.16 -0.67 -0.55 8.40 6.62 1x22A4 ASP 30 HA 0.05 0.01 0.44 -0.75 4.63 4.38 1x22A4 ASP 30 HB2 -0.38 0.10 0.22 -0.04 2.71 2.61 1x22A4 ASP 30 HB3 -0.07 -0.02 0.01 -0.04 2.70 2.57 1x22A4 VAL 31 H -0.09 0.56 -0.13 -0.55 8.24 8.02 1x22A4 VAL 31 HA -0.01 0.08 0.63 -0.75 4.13 4.08 1x22A4 VAL 31 HB -0.17 0.03 0.25 -0.04 2.12 2.19 1x22A4 VAL 31 HG13 -0.26 -0.01 -0.11 -0.04 0.97 0.54 1x22A4 VAL 31 HG23 -0.05 0.06 -0.02 -0.04 0.95 0.90 1x22A4 TYR 32 H -0.08 0.60 0.18 -0.55 8.29 8.44 1x22A4 TYR 32 HA -0.90 0.01 0.33 -0.75 4.56 3.24 1x22A4 TYR 32 HB2 -0.27 -0.03 0.09 -0.04 3.06 2.81 1x22A4 TYR 32 HB3 -0.25 0.05 0.08 -0.04 2.98 2.82 1x22A4 TYR 32 HD2 -0.04 0.04 0.03 -0.04 7.15 7.14 1x22A4 TYR 32 HE2 0.02 -0.01 -0.01 -0.04 6.85 6.81 1x22A4 SER 33 H -0.02 0.16 -1.03 -0.55 8.46 7.02 1x22A4 SER 33 HA -0.55 0.02 0.50 -0.75 4.49 3.71 1x22A4 SER 33 HB2 -0.01 0.17 0.14 -0.04 3.95 4.20 1x22A4 SER 33 HB3 0.01 0.04 0.14 -0.04 3.93 4.08 1x22A4 PHE 34 H 0.11 0.40 0.04 -0.55 8.34 8.34 1x22A4 PHE 34 HA -0.01 -0.01 0.39 -0.75 4.62 4.24 1x22A4 PHE 34 HB2 -0.02 0.14 0.25 -0.04 3.15 3.49 1x22A4 PHE 34 HB3 -0.01 0.01 0.03 -0.04 3.06 3.06 1x22A4 PHE 34 HD2 0.02 0.05 0.13 -0.04 7.28 7.44 1x22A4 PHE 34 HE2 0.02 -0.03 0.04 -0.04 7.38 7.36 1x22A4 PHE 34 HZ 0.01 -0.04 0.03 -0.04 7.32 7.28 1x22A4 PHE 35 H 0.14 0.28 -0.84 -0.55 8.34 7.36 1x22A4 PHE 35 HA -0.69 -0.03 0.22 -0.75 4.62 3.36 1x22A4 PHE 35 HB2 -0.11 0.20 -0.06 -0.04 3.15 3.15 1x22A4 PHE 35 HB3 -0.00 -0.15 -0.01 -0.04 3.06 2.85 1x22A4 PHE 35 HD2 -0.34 0.03 -0.10 -0.04 7.28 6.82 1x22A4 PHE 35 HE2 0.02 -0.02 -0.06 -0.04 7.38 7.28 1x22A4 PHE 35 HZ 0.13 -0.03 -0.04 -0.04 7.32 7.34 1x22A4 LYS 36 H 0.18 0.18 -0.12 -0.55 8.42 8.12 1x22A4 LYS 36 HA 0.08 -0.12 0.27 -0.75 4.32 3.80 1x22A4 LYS 36 HB2 0.06 0.15 -0.14 -0.04 1.87 1.90 1x22A4 LYS 36 HB3 0.04 -0.08 -0.00 -0.04 1.79 1.71 1x22A4 LYS 36 HG2 -0.00 -0.05 0.02 -0.04 1.46 1.38 1x22A4 LYS 36 HG3 0.02 -0.10 0.06 -0.04 1.46 1.41 1x22A4 LYS 36 HD2 -0.05 -0.01 0.10 -0.04 1.69 1.69 1x22A4 LYS 36 HD3 -0.03 0.29 0.02 -0.04 1.68 1.92 1x22A4 LYS 36 HE2 -0.13 0.03 0.07 -0.04 2.99 2.92 1x22A4 LYS 36 HE3 -0.06 -0.06 0.02 -0.04 2.99 2.84 1x22A4 PRO 37 HA 0.04 -0.11 0.44 -0.51 4.44 4.30 1x22A4 PRO 37 HB2 0.11 -0.03 0.17 -0.04 2.28 2.48 1x22A4 PRO 37 HB3 0.09 -0.07 0.16 -0.04 2.02 2.16 1x22A4 PRO 37 HG2 0.29 0.27 0.27 -0.04 2.03 2.81 1x22A4 PRO 37 HG3 0.25 -0.11 0.13 -0.04 2.03 2.26 1x22A4 PRO 37 HD2 0.17 0.21 -0.61 -0.04 3.68 3.41 1x22A4 PRO 37 HD3 0.10 -0.06 0.09 -0.04 3.65 3.74 1x22A4 LYS 38 H -0.02 0.08 0.23 -0.55 8.42 8.16 1x22A4 LYS 38 HA -0.09 -0.01 0.42 -0.75 4.32 3.88 1x22A4 LYS 38 HB2 -0.14 -0.03 -0.40 -0.04 1.87 1.26 1x22A4 LYS 38 HB3 -0.40 0.05 0.25 -0.04 1.79 1.64 1x22A4 LYS 38 HG2 -0.10 -0.05 0.03 -0.04 1.46 1.31 1x22A4 LYS 38 HG3 -0.15 -0.02 -0.01 -0.04 1.46 1.24 1x22A4 LYS 38 HD2 -0.18 -0.02 -0.06 -0.04 1.69 1.38 1x22A4 LYS 38 HD3 -0.18 0.08 -0.15 -0.04 1.68 1.40 1x22A4 LYS 38 HE2 -0.08 0.03 -0.02 -0.04 2.99 2.88 1x22A4 LYS 38 HE3 -0.07 -0.03 0.02 -0.04 2.99 2.86 1x22A4 HIS 39 H -0.38 0.81 -0.02 -0.55 8.41 8.28 1x22A4 HIS 39 HA -0.48 -0.04 0.19 -0.75 4.63 3.55 1x22A4 HIS 39 HB2 -0.41 -0.06 -0.72 -0.04 3.26 2.04 1x22A4 HIS 39 HB3 -2.20 -0.10 -0.13 -0.04 3.20 0.73 1x22A4 HIS 39 HD2 -0.08 0.63 0.21 -0.04 6.97 7.68 1x22A4 HIS 39 HE1 0.00 -0.08 -0.02 -0.04 7.75 7.61 1x22A4 LYS 40 H -0.02 0.45 -1.05 -0.55 8.42 7.24 1x22A4 LYS 40 HA 0.05 -0.16 0.28 -0.75 4.32 3.74 1x22A4 LYS 40 HB2 -0.01 0.07 0.02 -0.04 1.87 1.91 1x22A4 LYS 40 HB3 0.00 -0.21 -0.09 -0.04 1.79 1.46 1x22A4 LYS 40 HG2 0.02 -0.10 0.01 -0.04 1.46 1.34 1x22A4 LYS 40 HG3 0.03 -0.04 0.06 -0.04 1.46 1.48 1x22A4 LYS 40 HD2 0.02 -0.06 -0.20 -0.04 1.69 1.41 1x22A4 LYS 40 HD3 0.00 -0.04 -0.02 -0.04 1.68 1.58 1x22A4 LYS 40 HE2 0.01 -0.03 -0.01 -0.04 2.99 2.92 1x22A4 LYS 40 HE3 0.01 -0.01 -0.04 -0.04 2.99 2.91 1x22A4 LYS 41 H 0.06 0.03 0.16 -0.55 8.42 8.12 1x22A4 LYS 41 HA 0.04 0.14 0.43 -0.75 4.32 4.18 1x22A4 LYS 41 HB2 0.04 -0.08 0.08 -0.04 1.87 1.87 1x22A4 LYS 41 HB3 0.05 0.01 0.08 -0.04 1.79 1.89 1x22A4 LYS 41 HG2 0.10 0.01 0.07 -0.04 1.46 1.59 1x22A4 LYS 41 HG3 0.12 0.06 0.14 -0.04 1.46 1.73 1x22A4 LYS 41 HD2 0.09 0.02 0.07 -0.04 1.69 1.82 1x22A4 LYS 41 HD3 0.06 -0.06 0.08 -0.04 1.68 1.71 1x22A4 LYS 41 HE2 0.07 0.01 0.03 -0.04 2.99 3.06 1x22A4 LYS 41 HE3 0.08 0.01 0.03 -0.04 2.99 3.06 1x22A4 LYS 42 H 0.02 -0.02 -0.27 -0.55 8.42 7.60 1x22A4 LYS 42 HA 0.00 0.29 0.73 -0.75 4.32 4.58 1x22A4 LYS 42 HB2 0.01 -0.01 0.03 -0.04 1.87 1.86 1x22A4 LYS 42 HB3 0.01 0.04 0.00 -0.04 1.79 1.80 1x22A4 LYS 42 HG2 0.02 -0.04 -0.26 -0.04 1.46 1.14 1x22A4 LYS 42 HG3 0.02 -0.02 -0.01 -0.04 1.46 1.42 1x22A4 LYS 42 HD2 0.01 0.03 -0.04 -0.04 1.69 1.65 1x22A4 LYS 42 HD3 0.02 -0.01 -0.04 -0.04 1.68 1.61 1x22A4 LYS 42 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.95 1x22A4 LYS 42 HE3 0.01 0.02 -0.00 -0.04 2.99 2.97