============================================================================= 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 30 0.900 -5.318 6.982 9.433 -99.200 -91.000 TRP 31 1.040 -4.681 -0.115 12.535 -99.200 -91.000 TRP6 31 1.020 -3.537 1.053 14.234 -99.200 -91.000 PHE 38 1.000 2.340 -3.135 9.318 -99.200 -91.000 TYR 40 0.840 2.998 -5.535 -1.034 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jxhA20 MET 1 HA -0.35 -0.07 0.19 -0.75 4.52 3.53 2jxhA20 MET 1 HB2 -0.37 0.02 0.06 -0.04 2.15 1.82 2jxhA20 MET 1 HB3 -0.21 0.01 0.15 -0.04 2.03 1.94 2jxhA20 MET 1 HG2 -0.42 -0.10 -0.11 -0.04 2.63 1.96 2jxhA20 MET 1 HG3 -0.91 0.01 -0.02 -0.04 2.56 1.60 2jxhA20 MET 1 HE3 -0.13 0.01 -0.01 -0.04 2.10 1.93 2jxhA20 ALA 2 H -0.15 0.14 -0.00 -0.55 8.40 7.84 2jxhA20 ALA 2 HA -0.09 0.24 0.88 -0.75 4.34 4.61 2jxhA20 ALA 2 HB3 -0.06 0.00 0.08 -0.04 1.41 1.39 2jxhA20 THR 3 H -0.18 0.17 -0.35 -0.55 8.28 7.37 2jxhA20 THR 3 HA -0.09 0.02 0.40 -0.75 4.39 3.97 2jxhA20 THR 3 HB -0.11 0.05 -0.03 -0.04 4.32 4.19 2jxhA20 THR 3 HG23 -0.17 0.00 0.01 -0.04 1.22 1.02 2jxhA20 THR 4 H -0.05 0.12 0.20 -0.55 8.28 8.01 2jxhA20 THR 4 HA -0.03 0.16 0.79 -0.75 4.39 4.56 2jxhA20 THR 4 HB -0.02 -0.02 0.00 -0.04 4.32 4.24 2jxhA20 THR 4 HG23 -0.01 0.02 -0.02 -0.04 1.22 1.17 2jxhA20 THR 5 H -0.00 0.14 0.10 -0.55 8.28 7.96 2jxhA20 THR 5 HA -0.01 0.05 0.45 -0.75 4.39 4.12 2jxhA20 THR 5 HB 0.01 -0.01 0.17 -0.04 4.32 4.45 2jxhA20 THR 5 HG23 0.02 0.00 -0.09 -0.04 1.22 1.10 2jxhA20 LEU 6 H -0.01 0.24 0.29 -0.55 8.37 8.34 2jxhA20 LEU 6 HA -0.00 0.15 0.88 -0.75 4.35 4.62 2jxhA20 LEU 6 HB2 -0.01 0.01 0.00 -0.04 1.64 1.60 2jxhA20 LEU 6 HB3 -0.01 0.00 0.04 -0.04 1.64 1.64 2jxhA20 LEU 6 HG -0.01 0.20 -0.28 -0.04 1.64 1.51 2jxhA20 LEU 6 HD13 -0.01 -0.01 -0.03 -0.04 0.93 0.84 2jxhA20 LEU 6 HD23 -0.01 0.06 -0.21 -0.04 0.89 0.69 2jxhA20 GLY 7 H -0.00 0.12 0.12 -0.55 8.43 8.12 2jxhA20 GLY 7 HA2 -0.00 0.03 0.50 -0.51 4.01 4.03 2jxhA20 GLY 7 HA3 -0.00 0.02 0.33 -0.51 4.01 3.84 2jxhA20 VAL 8 H -0.01 0.18 0.25 -0.55 8.24 8.11 2jxhA20 VAL 8 HA -0.02 0.18 0.81 -0.75 4.13 4.35 2jxhA20 VAL 8 HB -0.02 -0.01 0.01 -0.04 2.12 2.06 2jxhA20 VAL 8 HG13 -0.03 -0.01 -0.09 -0.04 0.97 0.80 2jxhA20 VAL 8 HG23 -0.02 0.03 -0.23 -0.04 0.95 0.70 2jxhA20 LYS 9 H -0.02 0.19 0.11 -0.55 8.42 8.14 2jxhA20 LYS 9 HA -0.01 0.15 0.89 -0.75 4.32 4.59 2jxhA20 LYS 9 HB2 -0.02 0.01 0.16 -0.04 1.87 1.97 2jxhA20 LYS 9 HB3 -0.02 -0.00 -0.01 -0.04 1.79 1.72 2jxhA20 LYS 9 HG2 -0.01 -0.04 -0.13 -0.04 1.46 1.24 2jxhA20 LYS 9 HG3 -0.01 0.02 -0.01 -0.04 1.46 1.42 2jxhA20 LYS 9 HD2 -0.01 -0.01 -0.03 -0.04 1.69 1.60 2jxhA20 LYS 9 HD3 -0.01 0.05 -0.07 -0.04 1.68 1.61 2jxhA20 LYS 9 HE2 -0.01 0.01 -0.05 -0.04 2.99 2.90 2jxhA20 LYS 9 HE3 -0.01 -0.00 -0.04 -0.04 2.99 2.90 2jxhA20 LEU 10 H -0.01 0.29 0.15 -0.55 8.37 8.25 2jxhA20 LEU 10 HA -0.02 0.12 0.83 -0.75 4.35 4.52 2jxhA20 LEU 10 HB2 -0.01 0.03 -0.01 -0.04 1.64 1.60 2jxhA20 LEU 10 HB3 -0.01 0.02 -0.08 -0.04 1.64 1.53 2jxhA20 LEU 10 HG -0.03 0.08 -0.37 -0.04 1.64 1.27 2jxhA20 LEU 10 HD13 -0.01 0.00 -0.10 -0.04 0.93 0.78 2jxhA20 LEU 10 HD23 -0.03 -0.01 -0.08 -0.04 0.89 0.73 2jxhA20 ASP 11 H -0.02 0.11 0.13 -0.55 8.40 8.08 2jxhA20 ASP 11 HA -0.01 0.20 0.58 -0.75 4.63 4.65 2jxhA20 ASP 11 HB2 -0.01 0.10 0.10 -0.04 2.71 2.86 2jxhA20 ASP 11 HB3 -0.01 -0.19 0.05 -0.04 2.70 2.51 2jxhA20 ASP 12 H -0.00 0.19 0.18 -0.55 8.40 8.22 2jxhA20 ASP 12 HA 0.00 0.12 0.44 -0.75 4.63 4.44 2jxhA20 ASP 12 HB2 -0.00 0.00 0.22 -0.04 2.71 2.89 2jxhA20 ASP 12 HB3 0.00 0.04 0.04 -0.04 2.70 2.74 2jxhA20 PRO 13 HA 0.00 0.11 0.35 -0.51 4.44 4.39 2jxhA20 PRO 13 HB2 -0.00 0.08 -0.06 -0.04 2.28 2.26 2jxhA20 PRO 13 HB3 -0.00 0.08 0.08 -0.04 2.02 2.15 2jxhA20 PRO 13 HG2 -0.00 0.01 0.01 -0.04 2.03 2.00 2jxhA20 PRO 13 HG3 -0.00 0.12 0.05 -0.04 2.03 2.16 2jxhA20 PRO 13 HD2 -0.00 -0.09 0.12 -0.04 3.68 3.67 2jxhA20 PRO 13 HD3 -0.00 0.19 0.15 -0.04 3.65 3.95 2jxhA20 THR 14 H -0.01 0.07 -0.53 -0.55 8.28 7.26 2jxhA20 THR 14 HA -0.01 0.13 0.48 -0.75 4.39 4.24 2jxhA20 THR 14 HB -0.02 0.10 0.06 -0.04 4.32 4.41 2jxhA20 THR 14 HG23 -0.02 -0.01 0.03 -0.04 1.22 1.19 2jxhA20 ARG 15 H -0.00 0.58 -0.14 -0.55 8.46 8.34 2jxhA20 ARG 15 HA 0.00 0.06 0.39 -0.75 4.34 4.04 2jxhA20 ARG 15 HB2 0.00 0.03 0.05 -0.04 1.90 1.94 2jxhA20 ARG 15 HB3 0.01 0.12 0.14 -0.04 1.80 2.03 2jxhA20 ARG 15 HG2 0.02 -0.01 -0.18 -0.04 1.67 1.45 2jxhA20 ARG 15 HG3 0.02 -0.04 0.03 -0.04 1.67 1.63 2jxhA20 ARG 15 HD2 0.01 0.03 -0.02 -0.04 3.22 3.20 2jxhA20 ARG 15 HD3 0.02 -0.02 -0.04 -0.04 3.22 3.14 2jxhA20 GLU 16 H 0.00 0.43 -0.17 -0.55 8.60 8.32 2jxhA20 GLU 16 HA 0.01 0.05 0.48 -0.75 4.29 4.08 2jxhA20 GLU 16 HB2 0.00 0.05 0.14 -0.04 2.09 2.24 2jxhA20 GLU 16 HB3 0.01 -0.00 0.03 -0.04 1.99 1.99 2jxhA20 GLU 16 HG2 0.01 -0.02 0.03 -0.04 2.34 2.32 2jxhA20 GLU 16 HG3 0.01 0.17 0.06 -0.04 2.34 2.54 2jxhA20 ARG 17 H 0.00 0.56 -0.24 -0.55 8.46 8.23 2jxhA20 ARG 17 HA 0.01 0.01 0.48 -0.75 4.34 4.09 2jxhA20 ARG 17 HB2 -0.00 0.08 0.14 -0.04 1.90 2.08 2jxhA20 ARG 17 HB3 -0.00 0.07 0.14 -0.04 1.80 1.96 2jxhA20 ARG 17 HG2 0.00 -0.03 -0.06 -0.04 1.67 1.54 2jxhA20 ARG 17 HG3 0.00 -0.02 0.06 -0.04 1.67 1.67 2jxhA20 ARG 17 HD2 -0.00 -0.02 -0.02 -0.04 3.22 3.14 2jxhA20 ARG 17 HD3 -0.01 -0.00 -0.03 -0.04 3.22 3.14 2jxhA20 LEU 18 H 0.00 0.52 -0.33 -0.55 8.37 8.02 2jxhA20 LEU 18 HA 0.01 0.04 0.48 -0.75 4.35 4.12 2jxhA20 LEU 18 HB2 0.01 0.13 0.24 -0.04 1.64 1.98 2jxhA20 LEU 18 HB3 0.02 -0.04 -0.05 -0.04 1.64 1.52 2jxhA20 LEU 18 HG -0.01 -0.03 -0.00 -0.04 1.64 1.56 2jxhA20 LEU 18 HD13 -0.02 -0.03 -0.10 -0.04 0.93 0.75 2jxhA20 LEU 18 HD23 -0.01 -0.01 -0.04 -0.04 0.89 0.78 2jxhA20 LYS 19 H 0.02 0.43 -0.28 -0.55 8.42 8.03 2jxhA20 LYS 19 HA 0.04 -0.01 0.49 -0.75 4.32 4.09 2jxhA20 LYS 19 HB2 0.03 -0.03 0.16 -0.04 1.87 1.99 2jxhA20 LYS 19 HB3 0.02 0.25 0.18 -0.04 1.79 2.20 2jxhA20 LYS 19 HG2 0.02 0.01 -0.17 -0.04 1.46 1.29 2jxhA20 LYS 19 HG3 0.04 -0.06 0.10 -0.04 1.46 1.50 2jxhA20 LYS 19 HD2 0.03 -0.04 0.05 -0.04 1.69 1.69 2jxhA20 LYS 19 HD3 0.02 0.03 0.02 -0.04 1.68 1.71 2jxhA20 LYS 19 HE2 0.02 0.00 0.01 -0.04 2.99 2.98 2jxhA20 LYS 19 HE3 0.02 0.02 -0.01 -0.04 2.99 2.98 2jxhA20 ALA 20 H 0.02 0.35 -0.24 -0.55 8.40 7.97 2jxhA20 ALA 20 HA 0.02 0.03 0.50 -0.75 4.34 4.13 2jxhA20 ALA 20 HB3 0.01 0.05 0.13 -0.04 1.41 1.57 2jxhA20 ALA 21 H 0.02 0.62 -0.17 -0.55 8.40 8.31 2jxhA20 ALA 21 HA 0.02 0.04 0.45 -0.75 4.34 4.09 2jxhA20 ALA 21 HB3 0.01 0.03 0.08 -0.04 1.41 1.50 2jxhA20 ALA 22 H 0.03 0.61 -0.23 -0.55 8.40 8.27 2jxhA20 ALA 22 HA 0.07 -0.03 0.36 -0.75 4.34 3.99 2jxhA20 ALA 22 HB3 0.07 0.08 -0.07 -0.04 1.41 1.45 2jxhA20 GLN 23 H 0.03 0.61 -0.18 -0.55 8.47 8.39 2jxhA20 GLN 23 HA 0.02 0.01 0.44 -0.75 4.36 4.08 2jxhA20 GLN 23 HB2 0.02 0.13 0.22 -0.04 2.15 2.48 2jxhA20 GLN 23 HB3 0.01 -0.05 0.05 -0.04 2.02 2.00 2jxhA20 GLN 23 HG2 0.02 0.29 0.10 -0.04 2.40 2.78 2jxhA20 GLN 23 HG3 0.02 -0.08 -0.00 -0.04 2.39 2.28 2jxhA20 GLN 23 HE21 0.03 0.09 -0.07 -0.04 6.97 6.97 2jxhA20 GLN 23 HE22 0.02 -0.05 -0.05 -0.04 7.69 7.57 2jxhA20 SER 24 H 0.02 0.56 -0.19 -0.55 8.46 8.30 2jxhA20 SER 24 HA 0.01 0.04 0.51 -0.75 4.49 4.30 2jxhA20 SER 24 HB2 0.01 -0.05 0.09 -0.04 3.95 3.96 2jxhA20 SER 24 HB3 0.01 -0.03 0.11 -0.04 3.93 3.98 2jxhA20 ILE 25 H 0.03 0.26 -0.60 -0.55 8.25 7.39 2jxhA20 ILE 25 HA 0.03 0.16 0.82 -0.75 4.18 4.44 2jxhA20 ILE 25 HB 0.04 0.13 0.01 -0.04 1.89 2.03 2jxhA20 ILE 25 HG12 0.03 0.03 0.00 -0.04 1.49 1.51 2jxhA20 ILE 25 HG13 0.04 -0.07 -0.03 -0.04 1.21 1.10 2jxhA20 ILE 25 HG23 0.09 -0.02 -0.09 -0.04 0.93 0.88 2jxhA20 ILE 25 HD13 0.06 -0.01 0.05 -0.04 0.88 0.94 2jxhA20 ASP 26 H 0.02 0.18 -0.39 -0.55 8.40 7.67 2jxhA20 ASP 26 HA 0.01 0.01 0.34 -0.75 4.63 4.24 2jxhA20 ASP 26 HB2 0.00 0.16 -0.13 -0.04 2.71 2.70 2jxhA20 ASP 26 HB3 -0.01 -0.09 0.20 -0.04 2.70 2.76 2jxhA20 ARG 27 H 0.05 0.86 0.03 -0.55 8.46 8.84 2jxhA20 ARG 27 HA -0.02 0.15 0.80 -0.75 4.34 4.52 2jxhA20 ARG 27 HB2 0.17 -0.02 -0.09 -0.04 1.90 1.92 2jxhA20 ARG 27 HB3 0.27 -0.15 0.00 -0.04 1.80 1.88 2jxhA20 ARG 27 HG2 0.09 0.29 -0.44 -0.04 1.67 1.57 2jxhA20 ARG 27 HG3 0.36 -0.07 -0.13 -0.04 1.67 1.79 2jxhA20 ARG 27 HD2 -0.41 -0.18 0.06 -0.04 3.22 2.65 2jxhA20 ARG 27 HD3 -0.13 0.28 0.08 -0.04 3.22 3.40 2jxhA20 THR 28 H 0.07 0.12 0.12 -0.55 8.28 8.05 2jxhA20 THR 28 HA 0.07 0.25 0.67 -0.75 4.39 4.62 2jxhA20 THR 28 HB 0.05 0.11 0.10 -0.04 4.32 4.54 2jxhA20 THR 28 HG23 0.19 -0.09 0.09 -0.04 1.22 1.37 2jxhA20 PRO 29 HA 0.08 0.12 0.29 -0.51 4.44 4.41 2jxhA20 PRO 29 HB2 0.10 -0.05 0.10 -0.04 2.28 2.39 2jxhA20 PRO 29 HB3 0.06 0.08 0.06 -0.04 2.02 2.19 2jxhA20 PRO 29 HG2 0.06 0.06 0.11 -0.04 2.03 2.22 2jxhA20 PRO 29 HG3 0.05 0.08 0.14 -0.04 2.03 2.26 2jxhA20 PRO 29 HD2 0.07 0.09 0.24 -0.04 3.68 4.04 2jxhA20 PRO 29 HD3 0.06 0.28 0.24 -0.04 3.65 4.19 2jxhA20 HIS 30 H 0.21 0.14 -0.18 -0.55 8.41 8.04 2jxhA20 HIS 30 HA 0.05 0.09 0.38 -0.75 4.63 4.40 2jxhA20 HIS 30 HB2 0.06 0.03 0.08 -0.04 3.26 3.39 2jxhA20 HIS 30 HB3 0.12 -0.03 0.06 -0.04 3.20 3.31 2jxhA20 HIS 30 HD2 0.02 -0.00 0.00 -0.04 6.97 6.95 2jxhA20 HIS 30 HE1 0.03 0.05 -0.06 -0.04 7.75 7.72 2jxhA20 TRP 31 H 0.36 0.10 -0.18 -0.55 7.97 7.70 2jxhA20 TRP 31 HA -0.04 0.08 0.44 -0.75 4.62 4.35 2jxhA20 TRP 31 HB2 0.07 -0.02 0.13 -0.04 3.23 3.36 2jxhA20 TRP 31 HB3 0.04 0.02 0.11 -0.04 3.23 3.37 2jxhA20 TRP 31 HD1 0.05 0.02 -0.24 -0.04 7.22 7.01 2jxhA20 TRP 31 HE1 0.08 0.05 -0.03 -0.04 10.20 10.26 2jxhA20 TRP 31 HE3 0.08 -0.05 0.02 -0.04 7.59 7.60 2jxhA20 TRP 31 HZ2 0.04 0.03 0.01 -0.04 7.44 7.47 2jxhA20 TRP 31 HZ3 0.04 0.01 0.01 -0.04 7.13 7.14 2jxhA20 TRP 31 HH2 0.01 0.04 0.01 -0.04 7.19 7.21 2jxhA20 LEU 32 H 0.22 0.68 -0.25 -0.55 8.37 8.47 2jxhA20 LEU 32 HA 0.14 0.04 0.37 -0.75 4.35 4.14 2jxhA20 LEU 32 HB2 0.13 0.00 -0.15 -0.04 1.64 1.58 2jxhA20 LEU 32 HB3 0.08 0.13 -0.01 -0.04 1.64 1.80 2jxhA20 LEU 32 HG 0.05 0.05 -0.11 -0.04 1.64 1.59 2jxhA20 LEU 32 HD13 0.02 -0.05 -0.28 -0.04 0.93 0.57 2jxhA20 LEU 32 HD23 0.05 -0.04 -0.10 -0.04 0.89 0.76 2jxhA20 ILE 33 H -0.01 0.53 -0.23 -0.55 8.25 7.99 2jxhA20 ILE 33 HA -0.03 -0.02 0.34 -0.75 4.18 3.72 2jxhA20 ILE 33 HB -0.16 0.22 0.19 -0.04 1.89 2.11 2jxhA20 ILE 33 HG12 -0.00 -0.06 0.01 -0.04 1.49 1.39 2jxhA20 ILE 33 HG13 0.01 0.33 0.05 -0.04 1.21 1.57 2jxhA20 ILE 33 HG23 -0.06 -0.02 -0.12 -0.04 0.93 0.69 2jxhA20 ILE 33 HD13 0.04 -0.03 -0.05 -0.04 0.88 0.80 2jxhA20 LYS 34 H -0.23 0.42 -0.27 -0.55 8.42 7.78 2jxhA20 LYS 34 HA -0.11 0.01 0.36 -0.75 4.32 3.83 2jxhA20 LYS 34 HB2 -0.49 0.14 0.08 -0.04 1.87 1.56 2jxhA20 LYS 34 HB3 -0.31 -0.06 0.05 -0.04 1.79 1.44 2jxhA20 LYS 34 HG2 -0.38 -0.06 0.02 -0.04 1.46 1.00 2jxhA20 LYS 34 HG3 -0.52 0.11 0.15 -0.04 1.46 1.17 2jxhA20 LYS 34 HD2 -0.32 0.00 -0.03 -0.04 1.69 1.31 2jxhA20 LYS 34 HD3 -0.38 -0.04 -0.03 -0.04 1.68 1.19 2jxhA20 LYS 34 HE2 -0.67 -0.03 -0.00 -0.04 2.99 2.25 2jxhA20 LYS 34 HE3 -0.62 0.02 0.00 -0.04 2.99 2.35 2jxhA20 GLN 35 H -0.10 0.41 -0.23 -0.55 8.47 8.01 2jxhA20 GLN 35 HA 0.03 -0.03 0.50 -0.75 4.36 4.11 2jxhA20 GLN 35 HB2 0.05 0.06 0.21 -0.04 2.15 2.42 2jxhA20 GLN 35 HB3 -0.03 -0.01 -0.01 -0.04 2.02 1.93 2jxhA20 GLN 35 HG2 0.23 -0.04 0.01 -0.04 2.40 2.57 2jxhA20 GLN 35 HG3 -0.05 0.11 0.02 -0.04 2.39 2.43 2jxhA20 GLN 35 HE21 0.50 -0.02 -0.03 -0.04 6.97 7.38 2jxhA20 GLN 35 HE22 0.37 0.08 -0.05 -0.04 7.69 8.05 2jxhA20 ALA 36 H -0.02 1.20 0.10 -0.55 8.40 9.14 2jxhA20 ALA 36 HA -0.02 -0.00 0.23 -0.75 4.34 3.79 2jxhA20 ALA 36 HB3 -0.02 0.00 0.04 -0.04 1.41 1.39 2jxhA20 ILE 37 H -0.00 0.40 -0.44 -0.55 8.25 7.66 2jxhA20 ILE 37 HA 0.03 0.14 0.78 -0.75 4.18 4.37 2jxhA20 ILE 37 HB -0.02 -0.01 0.05 -0.04 1.89 1.87 2jxhA20 ILE 37 HG12 0.01 -0.01 -0.02 -0.04 1.49 1.44 2jxhA20 ILE 37 HG13 0.08 -0.01 -0.08 -0.04 1.21 1.15 2jxhA20 ILE 37 HG23 0.03 0.05 0.07 -0.04 0.93 1.04 2jxhA20 ILE 37 HD13 -0.06 -0.01 0.03 -0.04 0.88 0.80 2jxhA20 PHE 38 H 0.14 0.60 0.14 -0.55 8.34 8.67 2jxhA20 PHE 38 HA 0.01 0.07 0.57 -0.75 4.62 4.51 2jxhA20 PHE 38 HB2 -0.04 -0.05 0.11 -0.04 3.15 3.13 2jxhA20 PHE 38 HB3 -0.08 0.22 0.23 -0.04 3.06 3.39 2jxhA20 PHE 38 HD2 -0.08 0.06 -0.17 -0.04 7.28 7.04 2jxhA20 PHE 38 HE2 -0.05 -0.00 -0.06 -0.04 7.38 7.23 2jxhA20 PHE 38 HZ 0.01 0.02 -0.03 -0.04 7.32 7.28 2jxhA20 ASN 39 H -0.50 0.75 0.19 -0.55 8.53 8.42 2jxhA20 ASN 39 HA -0.78 0.01 0.49 -0.75 4.76 3.73 2jxhA20 ASN 39 HB2 -0.57 -0.09 0.12 -0.04 2.88 2.30 2jxhA20 ASN 39 HB3 -0.22 0.08 -0.19 -0.04 2.79 2.42 2jxhA20 ASN 39 HD21 -0.11 -0.03 -0.04 -0.04 7.03 6.81 2jxhA20 ASN 39 HD22 -0.07 0.02 -0.03 -0.04 7.74 7.62 2jxhA20 TYR 40 H -0.02 0.23 -0.75 -0.55 8.29 7.21 2jxhA20 TYR 40 HA -0.08 0.01 0.46 -0.75 4.56 4.19 2jxhA20 TYR 40 HB2 -0.05 0.14 0.22 -0.04 3.06 3.33 2jxhA20 TYR 40 HB3 -0.05 0.25 0.23 -0.04 2.98 3.36 2jxhA20 TYR 40 HD2 -0.03 0.05 0.03 -0.04 7.15 7.17 2jxhA20 TYR 40 HE2 -0.01 -0.03 -0.02 -0.04 6.85 6.75 2jxhA20 LEU 41 H -0.01 0.32 -0.35 -0.55 8.37 7.79 2jxhA20 LEU 41 HA -0.34 0.03 0.39 -0.75 4.35 3.68 2jxhA20 LEU 41 HB2 0.04 0.23 0.23 -0.04 1.64 2.09 2jxhA20 LEU 41 HB3 -0.02 -0.06 0.05 -0.04 1.64 1.57 2jxhA20 LEU 41 HG 0.15 0.28 0.17 -0.04 1.64 2.21 2jxhA20 LEU 41 HD13 0.09 -0.03 0.03 -0.04 0.93 0.98 2jxhA20 LEU 41 HD23 0.01 -0.02 -0.00 -0.04 0.89 0.83 2jxhA20 GLU 42 H -0.17 0.46 -0.10 -0.55 8.60 8.24 2jxhA20 GLU 42 HA -0.05 0.01 0.41 -0.75 4.29 3.90 2jxhA20 GLU 42 HB2 -0.15 0.01 0.10 -0.04 2.09 2.01 2jxhA20 GLU 42 HB3 -0.24 0.07 0.17 -0.04 1.99 1.95 2jxhA20 GLU 42 HG2 -0.05 0.02 -0.12 -0.04 2.34 2.15 2jxhA20 GLU 42 HG3 0.01 -0.03 0.05 -0.04 2.34 2.32 2jxhA20 LYS 43 H -0.16 0.75 -0.20 -0.55 8.42 8.27 2jxhA20 LYS 43 HA -0.07 0.01 0.44 -0.75 4.32 3.95 2jxhA20 LYS 43 HB2 -0.09 0.10 0.16 -0.04 1.87 1.99 2jxhA20 LYS 43 HB3 -0.05 -0.06 0.00 -0.04 1.79 1.63 2jxhA20 LYS 43 HG2 -0.06 -0.06 0.00 -0.04 1.46 1.30 2jxhA20 LYS 43 HG3 -0.10 0.24 0.03 -0.04 1.46 1.59 2jxhA20 LYS 43 HD2 -0.00 -0.01 -0.09 -0.04 1.69 1.55 2jxhA20 LYS 43 HD3 -0.01 -0.04 -0.04 -0.04 1.68 1.55 2jxhA20 LYS 43 HE2 -0.05 -0.04 -0.17 -0.04 2.99 2.69 2jxhA20 LYS 43 HE3 -0.01 -0.03 -0.07 -0.04 2.99 2.83 2jxhA20 LEU 44 H -0.24 0.49 -0.18 -0.55 8.37 7.89 2jxhA20 LEU 44 HA -0.11 0.06 0.59 -0.75 4.35 4.13 2jxhA20 LEU 44 HB2 -0.17 -0.07 0.11 -0.04 1.64 1.47 2jxhA20 LEU 44 HB3 -0.33 -0.04 0.10 -0.04 1.64 1.32 2jxhA20 LEU 44 HG -0.32 0.25 0.15 -0.04 1.64 1.68 2jxhA20 LEU 44 HD13 -0.14 -0.03 -0.17 -0.04 0.93 0.55 2jxhA20 LEU 44 HD23 -0.87 -0.01 -0.08 -0.04 0.89 -0.11 2jxhA20 GLU 45 H -0.11 0.12 -0.82 -0.55 8.60 7.25 2jxhA20 GLU 45 HA -0.05 0.04 0.41 -0.75 4.29 3.93 2jxhA20 GLU 45 HB2 -0.06 0.15 0.10 -0.04 2.09 2.24 2jxhA20 GLU 45 HB3 -0.04 0.21 0.16 -0.04 1.99 2.28 2jxhA20 GLU 45 HG2 -0.02 -0.03 0.05 -0.04 2.34 2.30 2jxhA20 GLU 45 HG3 -0.02 -0.04 0.03 -0.04 2.34 2.26