============================================================================= 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 16.555 6.611 10.779 -99.200 -91.000 TYR 32 0.840 21.462 7.855 6.997 -99.200 -91.000 PHE 34 1.000 20.473 -0.110 11.231 -99.200 -91.000 PHE 35 1.000 23.046 1.370 2.317 -99.200 -91.000 HIS 39 0.900 27.197 4.628 2.711 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x22A13 GLY 1 HA2 0.00 -0.10 0.18 -0.51 4.01 3.58 1x22A13 GLY 1 HA3 0.00 -0.05 0.13 -0.51 4.01 3.58 1x22A13 LYS 2 H 0.00 0.01 0.03 -0.55 8.42 7.91 1x22A13 LYS 2 HA 0.00 0.16 0.45 -0.75 4.32 4.18 1x22A13 LYS 2 HB2 0.00 -0.00 0.09 -0.04 1.87 1.91 1x22A13 LYS 2 HB3 0.00 -0.13 0.21 -0.04 1.79 1.83 1x22A13 LYS 2 HG2 0.00 -0.01 0.06 -0.04 1.46 1.47 1x22A13 LYS 2 HG3 0.00 0.01 0.05 -0.04 1.46 1.48 1x22A13 LYS 2 HD2 0.00 -0.00 0.01 -0.04 1.69 1.66 1x22A13 LYS 2 HD3 0.00 0.07 -0.18 -0.04 1.68 1.53 1x22A13 LYS 2 HE2 0.00 0.04 -0.07 -0.04 2.99 2.92 1x22A13 LYS 2 HE3 0.00 -0.02 -0.01 -0.04 2.99 2.92 1x22A13 ILE 3 H 0.00 0.09 0.12 -0.55 8.25 7.92 1x22A13 ILE 3 HA 0.00 0.08 0.35 -0.75 4.18 3.85 1x22A13 ILE 3 HB 0.00 0.00 0.09 -0.04 1.89 1.94 1x22A13 ILE 3 HG12 0.00 -0.03 0.14 -0.04 1.49 1.56 1x22A13 ILE 3 HG13 0.00 0.02 0.06 -0.04 1.21 1.25 1x22A13 ILE 3 HG23 0.00 -0.01 -0.03 -0.04 0.93 0.85 1x22A13 ILE 3 HD13 0.00 0.02 0.05 -0.04 0.88 0.91 1x22A13 PRO 4 HA 0.00 0.06 0.45 -0.51 4.44 4.44 1x22A13 PRO 4 HB2 0.00 -0.06 0.19 -0.04 2.28 2.37 1x22A13 PRO 4 HB3 0.00 0.06 0.08 -0.04 2.02 2.12 1x22A13 PRO 4 HG2 0.00 0.06 0.03 -0.04 2.03 2.08 1x22A13 PRO 4 HG3 0.00 0.08 0.02 -0.04 2.03 2.09 1x22A13 PRO 4 HD2 0.00 0.02 -0.34 -0.04 3.68 3.32 1x22A13 PRO 4 HD3 0.00 0.05 0.06 -0.04 3.65 3.72 1x22A13 VAL 5 H 0.00 0.47 0.33 -0.55 8.24 8.49 1x22A13 VAL 5 HA 0.00 0.18 0.50 -0.75 4.13 4.06 1x22A13 VAL 5 HB 0.00 -0.05 0.15 -0.04 2.12 2.17 1x22A13 VAL 5 HG13 0.00 0.00 -0.02 -0.04 0.97 0.91 1x22A13 VAL 5 HG23 0.00 0.07 0.01 -0.04 0.95 0.99 1x22A13 LYS 6 H 0.00 0.18 0.04 -0.55 8.42 8.08 1x22A13 LYS 6 HA 0.00 0.12 0.42 -0.75 4.32 4.11 1x22A13 LYS 6 HB2 0.00 -0.01 0.09 -0.04 1.87 1.91 1x22A13 LYS 6 HB3 0.00 0.05 0.05 -0.04 1.79 1.85 1x22A13 LYS 6 HG2 0.00 0.00 0.04 -0.04 1.46 1.47 1x22A13 LYS 6 HG3 0.00 0.05 0.03 -0.04 1.46 1.50 1x22A13 LYS 6 HD2 0.00 -0.04 0.07 -0.04 1.69 1.69 1x22A13 LYS 6 HD3 0.00 0.02 -0.04 -0.04 1.68 1.62 1x22A13 LYS 6 HE2 0.00 0.01 0.01 -0.04 2.99 2.97 1x22A13 LYS 6 HE3 0.00 0.02 -0.01 -0.04 2.99 2.96 1x22A13 ALA 7 H 0.00 0.06 -1.00 -0.55 8.40 6.91 1x22A13 ALA 7 HA 0.00 0.16 0.63 -0.75 4.34 4.37 1x22A13 ALA 7 HB3 0.00 0.01 0.03 -0.04 1.41 1.41 1x22A13 ILE 8 H 0.00 0.42 0.03 -0.55 8.25 8.15 1x22A13 ILE 8 HA 0.00 0.07 0.50 -0.75 4.18 4.00 1x22A13 ILE 8 HB 0.00 -0.03 0.14 -0.04 1.89 1.97 1x22A13 ILE 8 HG12 0.00 -0.04 -0.24 -0.04 1.49 1.18 1x22A13 ILE 8 HG13 0.00 -0.03 0.07 -0.04 1.21 1.21 1x22A13 ILE 8 HG23 0.00 0.13 0.21 -0.04 0.93 1.23 1x22A13 ILE 8 HD13 0.00 0.02 0.01 -0.04 0.88 0.86 1x22A13 LYS 9 H 0.00 0.57 -0.10 -0.55 8.42 8.34 1x22A13 LYS 9 HA 0.00 0.08 0.45 -0.75 4.32 4.10 1x22A13 LYS 9 HB2 0.00 0.30 0.13 -0.04 1.87 2.26 1x22A13 LYS 9 HB3 0.00 0.00 -0.07 -0.04 1.79 1.68 1x22A13 LYS 9 HG2 0.00 -0.00 -0.04 -0.04 1.46 1.38 1x22A13 LYS 9 HG3 0.00 -0.02 -0.02 -0.04 1.46 1.38 1x22A13 LYS 9 HD2 0.00 -0.02 -0.00 -0.04 1.69 1.63 1x22A13 LYS 9 HD3 0.00 0.04 -0.01 -0.04 1.68 1.67 1x22A13 LYS 9 HE2 0.00 -0.01 -0.02 -0.04 2.99 2.92 1x22A13 LYS 9 HE3 0.00 -0.00 -0.02 -0.04 2.99 2.93 1x22A13 LYS 10 H 0.00 0.21 -0.55 -0.55 8.42 7.53 1x22A13 LYS 10 HA 0.00 0.03 0.36 -0.75 4.32 3.96 1x22A13 LYS 10 HB2 0.00 0.14 0.26 -0.04 1.87 2.22 1x22A13 LYS 10 HB3 0.00 -0.05 0.00 -0.04 1.79 1.70 1x22A13 LYS 10 HG2 0.00 -0.08 0.10 -0.04 1.46 1.44 1x22A13 LYS 10 HG3 0.00 0.08 0.13 -0.04 1.46 1.63 1x22A13 LYS 10 HD2 0.00 -0.01 0.03 -0.04 1.69 1.67 1x22A13 LYS 10 HD3 0.00 -0.03 0.03 -0.04 1.68 1.64 1x22A13 LYS 10 HE2 0.00 -0.01 0.04 -0.04 2.99 2.97 1x22A13 LYS 10 HE3 0.00 0.00 0.02 -0.04 2.99 2.97 1x22A13 ALA 11 H 0.00 0.37 -0.42 -0.55 8.40 7.81 1x22A13 ALA 11 HA 0.00 0.02 0.48 -0.75 4.34 4.09 1x22A13 ALA 11 HB3 0.00 0.06 0.13 -0.04 1.41 1.56 1x22A13 GLY 12 H 0.00 0.42 -0.21 -0.55 8.43 8.09 1x22A13 GLY 12 HA2 0.00 -0.01 0.43 -0.51 4.01 3.93 1x22A13 GLY 12 HA3 0.00 0.09 0.35 -0.51 4.01 3.93 1x22A13 ALA 13 H 0.00 0.26 -0.96 -0.55 8.40 7.15 1x22A13 ALA 13 HA 0.00 0.08 0.61 -0.75 4.34 4.28 1x22A13 ALA 13 HB3 0.00 0.01 0.09 -0.04 1.41 1.47 1x22A13 ALA 14 H 0.00 0.43 0.09 -0.55 8.40 8.37 1x22A13 ALA 14 HA 0.00 0.07 0.49 -0.75 4.34 4.15 1x22A13 ALA 14 HB3 0.00 0.03 0.15 -0.04 1.41 1.55 1x22A13 ILE 15 H 0.00 0.50 0.01 -0.55 8.25 8.20 1x22A13 ILE 15 HA 0.00 0.06 0.45 -0.75 4.18 3.94 1x22A13 ILE 15 HB 0.00 0.04 0.05 -0.04 1.89 1.94 1x22A13 ILE 15 HG12 0.00 -0.02 0.04 -0.04 1.49 1.47 1x22A13 ILE 15 HG13 0.00 -0.04 0.13 -0.04 1.21 1.26 1x22A13 ILE 15 HG23 0.00 -0.00 -0.02 -0.04 0.93 0.87 1x22A13 ILE 15 HD13 0.00 -0.02 -0.06 -0.04 0.88 0.75 1x22A13 GLY 16 H 0.00 0.22 -0.53 -0.55 8.43 7.57 1x22A13 GLY 16 HA2 0.00 -0.00 0.43 -0.51 4.01 3.93 1x22A13 GLY 16 HA3 0.00 0.23 0.35 -0.51 4.01 4.08 1x22A13 LYS 17 H 0.00 0.46 -0.42 -0.55 8.42 7.90 1x22A13 LYS 17 HA 0.00 -0.01 0.43 -0.75 4.32 3.98 1x22A13 LYS 17 HB2 0.00 -0.00 0.15 -0.04 1.87 1.98 1x22A13 LYS 17 HB3 0.00 0.23 0.28 -0.04 1.79 2.26 1x22A13 LYS 17 HG2 0.00 -0.10 -0.11 -0.04 1.46 1.21 1x22A13 LYS 17 HG3 0.00 -0.03 0.02 -0.04 1.46 1.40 1x22A13 LYS 17 HD2 0.00 0.06 -0.12 -0.04 1.69 1.58 1x22A13 LYS 17 HD3 -0.00 -0.06 -0.09 -0.04 1.68 1.49 1x22A13 LYS 17 HE2 -0.00 -0.05 0.01 -0.04 2.99 2.91 1x22A13 LYS 17 HE3 0.00 -0.02 0.06 -0.04 2.99 3.00 1x22A13 GLY 18 H 0.00 0.41 -0.25 -0.55 8.43 8.05 1x22A13 GLY 18 HA2 0.00 0.01 0.41 -0.51 4.01 3.92 1x22A13 GLY 18 HA3 0.00 0.09 0.32 -0.51 4.01 3.91 1x22A13 LEU 19 H 0.00 0.40 -0.22 -0.55 8.37 8.00 1x22A13 LEU 19 HA 0.00 0.01 0.42 -0.75 4.35 4.03 1x22A13 LEU 19 HB2 0.00 0.12 0.20 -0.04 1.64 1.93 1x22A13 LEU 19 HB3 0.00 -0.03 -0.01 -0.04 1.64 1.57 1x22A13 LEU 19 HG 0.00 0.02 0.04 -0.04 1.64 1.66 1x22A13 LEU 19 HD13 0.00 -0.01 -0.00 -0.04 0.93 0.89 1x22A13 LEU 19 HD23 0.00 -0.01 0.03 -0.04 0.89 0.87 1x22A13 ARG 20 H 0.00 0.54 -0.26 -0.55 8.46 8.19 1x22A13 ARG 20 HA 0.00 -0.01 0.44 -0.75 4.34 4.02 1x22A13 ARG 20 HB2 0.00 0.01 0.12 -0.04 1.90 2.00 1x22A13 ARG 20 HB3 0.00 0.27 0.28 -0.04 1.80 2.31 1x22A13 ARG 20 HG2 0.00 -0.07 -0.28 -0.04 1.67 1.29 1x22A13 ARG 20 HG3 0.00 -0.03 0.03 -0.04 1.67 1.63 1x22A13 ARG 20 HD2 0.00 0.07 0.05 -0.04 3.22 3.29 1x22A13 ARG 20 HD3 0.00 -0.04 -0.03 -0.04 3.22 3.12 1x22A13 ALA 21 H 0.00 0.59 -0.05 -0.55 8.40 8.40 1x22A13 ALA 21 HA 0.00 -0.02 0.39 -0.75 4.34 3.95 1x22A13 ALA 21 HB3 0.00 0.04 0.12 -0.04 1.41 1.53 1x22A13 ILE 22 H 0.00 0.41 -0.36 -0.55 8.25 7.75 1x22A13 ILE 22 HA 0.01 0.00 0.44 -0.75 4.18 3.87 1x22A13 ILE 22 HB 0.01 0.18 0.11 -0.04 1.89 2.15 1x22A13 ILE 22 HG12 0.00 0.32 0.15 -0.04 1.49 1.92 1x22A13 ILE 22 HG13 0.00 -0.05 0.02 -0.04 1.21 1.13 1x22A13 ILE 22 HG23 0.01 -0.02 0.02 -0.04 0.93 0.89 1x22A13 ILE 22 HD13 -0.00 -0.02 -0.01 -0.04 0.88 0.81 1x22A13 ASN 23 H 0.01 0.45 -0.26 -0.55 8.53 8.18 1x22A13 ASN 23 HA 0.02 0.03 0.46 -0.75 4.76 4.50 1x22A13 ASN 23 HB2 0.01 0.10 0.23 -0.04 2.88 3.17 1x22A13 ASN 23 HB3 0.01 -0.02 0.22 -0.04 2.79 2.95 1x22A13 ASN 23 HD21 0.01 -0.02 -0.33 -0.04 7.03 6.65 1x22A13 ASN 23 HD22 0.01 -0.01 -0.06 -0.04 7.74 7.64 1x22A13 ILE 24 H 0.01 0.51 0.08 -0.55 8.25 8.30 1x22A13 ILE 24 HA 0.00 0.01 0.38 -0.75 4.18 3.82 1x22A13 ILE 24 HB 0.00 -0.00 0.12 -0.04 1.89 1.97 1x22A13 ILE 24 HG12 -0.00 0.02 -0.09 -0.04 1.49 1.39 1x22A13 ILE 24 HG13 -0.00 -0.09 0.08 -0.04 1.21 1.16 1x22A13 ILE 24 HG23 0.00 0.07 0.10 -0.04 0.93 1.06 1x22A13 ILE 24 HD13 -0.00 -0.00 0.03 -0.04 0.88 0.86 1x22A13 ALA 25 H 0.01 0.36 -0.59 -0.55 8.40 7.64 1x22A13 ALA 25 HA 0.01 0.01 0.55 -0.75 4.34 4.16 1x22A13 ALA 25 HB3 0.01 0.02 0.11 -0.04 1.41 1.51 1x22A13 SER 26 H 0.03 0.59 -0.05 -0.55 8.46 8.48 1x22A13 SER 26 HA 0.17 -0.00 0.50 -0.75 4.49 4.40 1x22A13 SER 26 HB2 0.07 -0.09 0.14 -0.04 3.95 4.03 1x22A13 SER 26 HB3 0.07 -0.04 0.16 -0.04 3.93 4.07 1x22A13 THR 27 H 0.01 0.25 -0.79 -0.55 8.28 7.20 1x22A13 THR 27 HA -0.05 0.12 0.71 -0.75 4.39 4.42 1x22A13 THR 27 HB -0.03 -0.01 0.02 -0.04 4.32 4.26 1x22A13 THR 27 HG23 -0.01 -0.01 -0.01 -0.04 1.22 1.15 1x22A13 ALA 28 H -0.02 0.49 0.13 -0.55 8.40 8.47 1x22A13 ALA 28 HA -0.09 0.02 0.42 -0.75 4.34 3.93 1x22A13 ALA 28 HB3 -0.01 0.04 0.14 -0.04 1.41 1.54 1x22A13 HIS 29 H 0.05 0.29 -0.53 -0.55 8.41 7.68 1x22A13 HIS 29 HA 0.14 0.07 0.51 -0.75 4.63 4.59 1x22A13 HIS 29 HB2 0.04 -0.02 0.06 -0.04 3.26 3.30 1x22A13 HIS 29 HB3 -0.03 0.16 0.11 -0.04 3.20 3.40 1x22A13 HIS 29 HD2 -0.05 0.03 0.08 -0.04 6.97 6.98 1x22A13 HIS 29 HE1 -0.12 -0.02 -0.06 -0.04 7.75 7.51 1x22A13 ASP 30 H -0.37 0.26 -0.27 -0.55 8.40 7.47 1x22A13 ASP 30 HA -1.07 0.02 0.44 -0.75 4.63 3.27 1x22A13 ASP 30 HB2 -0.22 0.10 0.29 -0.04 2.71 2.83 1x22A13 ASP 30 HB3 -0.17 -0.06 0.08 -0.04 2.70 2.50 1x22A13 VAL 31 H -0.32 0.43 -0.45 -0.55 8.24 7.35 1x22A13 VAL 31 HA -0.17 0.08 0.50 -0.75 4.13 3.78 1x22A13 VAL 31 HB -0.32 0.05 0.19 -0.04 2.12 2.00 1x22A13 VAL 31 HG13 -0.78 -0.01 -0.11 -0.04 0.97 0.03 1x22A13 VAL 31 HG23 -0.10 0.05 -0.06 -0.04 0.95 0.80 1x22A13 TYR 32 H -0.31 0.46 0.09 -0.55 8.29 7.98 1x22A13 TYR 32 HA -0.46 -0.04 0.35 -0.75 4.56 3.66 1x22A13 TYR 32 HB2 -0.12 -0.05 0.15 -0.04 3.06 3.00 1x22A13 TYR 32 HB3 -0.23 0.17 0.23 -0.04 2.98 3.11 1x22A13 TYR 32 HD2 0.02 -0.01 -0.00 -0.04 7.15 7.12 1x22A13 TYR 32 HE2 0.05 -0.04 -0.02 -0.04 6.85 6.80 1x22A13 SER 33 H -0.76 0.18 -1.07 -0.55 8.46 6.27 1x22A13 SER 33 HA -0.61 -0.00 0.42 -0.75 4.49 3.55 1x22A13 SER 33 HB2 -0.92 0.36 0.15 -0.04 3.95 3.50 1x22A13 SER 33 HB3 -1.26 0.05 0.14 -0.04 3.93 2.82 1x22A13 PHE 34 H -0.78 0.48 0.11 -0.55 8.34 7.59 1x22A13 PHE 34 HA 0.02 0.02 0.44 -0.75 4.62 4.34 1x22A13 PHE 34 HB2 0.04 0.01 0.09 -0.04 3.15 3.26 1x22A13 PHE 34 HB3 0.02 -0.07 0.16 -0.04 3.06 3.14 1x22A13 PHE 34 HD2 -0.04 -0.05 0.01 -0.04 7.28 7.15 1x22A13 PHE 34 HE2 -0.08 -0.07 0.02 -0.04 7.38 7.21 1x22A13 PHE 34 HZ -0.10 -0.06 0.05 -0.04 7.32 7.18 1x22A13 PHE 35 H 0.20 0.33 -0.91 -0.55 8.34 7.40 1x22A13 PHE 35 HA 0.11 -0.04 0.32 -0.75 4.62 4.26 1x22A13 PHE 35 HB2 0.11 0.13 0.10 -0.04 3.15 3.44 1x22A13 PHE 35 HB3 0.29 -0.08 0.12 -0.04 3.06 3.36 1x22A13 PHE 35 HD2 -0.27 0.04 -0.06 -0.04 7.28 6.95 1x22A13 PHE 35 HE2 -0.08 0.01 -0.03 -0.04 7.38 7.24 1x22A13 PHE 35 HZ -0.04 0.01 -0.03 -0.04 7.32 7.23 1x22A13 LYS 36 H 0.55 0.30 0.04 -0.55 8.42 8.76 1x22A13 LYS 36 HA -0.13 -0.04 0.33 -0.75 4.32 3.73 1x22A13 LYS 36 HB2 0.12 0.13 -0.09 -0.04 1.87 1.99 1x22A13 LYS 36 HB3 0.04 -0.01 0.02 -0.04 1.79 1.81 1x22A13 LYS 36 HG2 0.04 -0.02 0.03 -0.04 1.46 1.47 1x22A13 LYS 36 HG3 -0.06 -0.07 0.05 -0.04 1.46 1.34 1x22A13 LYS 36 HD2 0.25 0.09 0.18 -0.04 1.69 2.17 1x22A13 LYS 36 HD3 0.13 0.01 0.10 -0.04 1.68 1.88 1x22A13 LYS 36 HE2 -0.09 -0.07 0.08 -0.04 2.99 2.87 1x22A13 LYS 36 HE3 0.29 0.01 0.06 -0.04 2.99 3.31 1x22A13 PRO 37 HA 0.01 -0.05 0.39 -0.51 4.44 4.28 1x22A13 PRO 37 HB2 0.02 -0.01 0.01 -0.04 2.28 2.27 1x22A13 PRO 37 HB3 0.02 -0.07 0.14 -0.04 2.02 2.07 1x22A13 PRO 37 HG2 0.09 0.25 0.19 -0.04 2.03 2.51 1x22A13 PRO 37 HG3 0.06 -0.08 0.08 -0.04 2.03 2.06 1x22A13 PRO 37 HD2 0.14 0.11 -0.67 -0.04 3.68 3.21 1x22A13 PRO 37 HD3 0.06 -0.02 0.07 -0.04 3.65 3.72 1x22A13 LYS 38 H 0.03 1.11 -0.25 -0.55 8.42 8.76 1x22A13 LYS 38 HA -0.07 0.09 0.66 -0.75 4.32 4.25 1x22A13 LYS 38 HB2 -0.09 0.05 0.07 -0.04 1.87 1.86 1x22A13 LYS 38 HB3 -0.46 -0.19 0.10 -0.04 1.79 1.20 1x22A13 LYS 38 HG2 -0.40 -0.00 -0.13 -0.04 1.46 0.89 1x22A13 LYS 38 HG3 -0.15 -0.01 -0.09 -0.04 1.46 1.17 1x22A13 LYS 38 HD2 -0.06 -0.01 -0.03 -0.04 1.69 1.55 1x22A13 LYS 38 HD3 -0.07 -0.03 -0.04 -0.04 1.68 1.50 1x22A13 LYS 38 HE2 -0.04 0.04 -0.04 -0.04 2.99 2.91 1x22A13 LYS 38 HE3 -0.01 -0.02 -0.02 -0.04 2.99 2.91 1x22A13 HIS 39 H -0.42 0.04 -0.19 -0.55 8.41 7.29 1x22A13 HIS 39 HA -0.35 -0.03 0.29 -0.75 4.63 3.79 1x22A13 HIS 39 HB2 -0.05 0.30 -0.30 -0.04 3.26 3.17 1x22A13 HIS 39 HB3 -0.03 -0.03 0.05 -0.04 3.20 3.14 1x22A13 HIS 39 HD2 0.07 -0.00 -0.02 -0.04 6.97 6.97 1x22A13 HIS 39 HE1 0.33 0.11 0.14 -0.04 7.75 8.28 1x22A13 LYS 40 H 0.08 0.09 0.11 -0.55 8.42 8.15 1x22A13 LYS 40 HA -0.03 0.11 0.46 -0.75 4.32 4.10 1x22A13 LYS 40 HB2 0.02 -0.05 0.18 -0.04 1.87 1.97 1x22A13 LYS 40 HB3 -0.01 0.04 0.13 -0.04 1.79 1.91 1x22A13 LYS 40 HG2 0.01 0.15 -0.59 -0.04 1.46 0.99 1x22A13 LYS 40 HG3 0.10 -0.07 -0.26 -0.04 1.46 1.19 1x22A13 LYS 40 HD2 0.06 -0.02 -0.08 -0.04 1.69 1.60 1x22A13 LYS 40 HD3 0.05 -0.03 -0.04 -0.04 1.68 1.62 1x22A13 LYS 40 HE2 0.02 0.00 0.00 -0.04 2.99 2.97 1x22A13 LYS 40 HE3 0.01 0.05 -0.02 -0.04 2.99 2.98 1x22A13 LYS 41 H -0.01 0.49 0.18 -0.55 8.42 8.53 1x22A13 LYS 41 HA -0.00 -0.04 0.44 -0.75 4.32 3.97 1x22A13 LYS 41 HB2 -0.01 0.01 0.16 -0.04 1.87 1.99 1x22A13 LYS 41 HB3 -0.01 -0.08 0.06 -0.04 1.79 1.72 1x22A13 LYS 41 HG2 -0.00 -0.04 0.05 -0.04 1.46 1.43 1x22A13 LYS 41 HG3 -0.01 0.29 0.19 -0.04 1.46 1.89 1x22A13 LYS 41 HD2 -0.01 -0.02 0.06 -0.04 1.69 1.67 1x22A13 LYS 41 HD3 -0.01 -0.11 0.05 -0.04 1.68 1.57 1x22A13 LYS 41 HE2 -0.02 0.05 -0.08 -0.04 2.99 2.90 1x22A13 LYS 41 HE3 -0.01 -0.00 -0.03 -0.04 2.99 2.91 1x22A13 LYS 42 H -0.00 0.10 0.14 -0.55 8.42 8.11 1x22A13 LYS 42 HA -0.00 0.12 0.19 -0.75 4.32 3.88 1x22A13 LYS 42 HB2 -0.00 -0.01 0.15 -0.04 1.87 1.97 1x22A13 LYS 42 HB3 -0.00 -0.00 0.08 -0.04 1.79 1.83 1x22A13 LYS 42 HG2 0.00 0.03 0.06 -0.04 1.46 1.51 1x22A13 LYS 42 HG3 0.00 0.01 0.05 -0.04 1.46 1.48 1x22A13 LYS 42 HD2 0.00 -0.01 0.03 -0.04 1.69 1.67 1x22A13 LYS 42 HD3 -0.00 -0.01 0.04 -0.04 1.68 1.66 1x22A13 LYS 42 HE2 -0.00 -0.01 0.02 -0.04 2.99 2.96 1x22A13 LYS 42 HE3 -0.00 0.03 0.04 -0.04 2.99 3.01