============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. HIS 14 0.900 10.226 6.054 -0.259 -99.200 -91.000 HIS 21 0.900 2.012 11.003 5.248 -99.200 -91.000 TYR 25 0.840 -5.626 7.858 7.615 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1gw3A1 SER 1 HA -0.00 -0.04 0.22 -0.75 4.49 3.91 1gw3A1 SER 1 HB2 -0.00 0.01 0.08 -0.04 3.95 4.00 1gw3A1 SER 1 HB3 -0.00 -0.03 0.07 -0.04 3.93 3.92 1gw3A1 PRO 2 HA -0.00 -0.02 0.34 -0.51 4.44 4.25 1gw3A1 PRO 2 HB2 -0.00 0.02 0.01 -0.04 2.28 2.27 1gw3A1 PRO 2 HB3 -0.00 -0.02 0.16 -0.04 2.02 2.12 1gw3A1 PRO 2 HG2 -0.00 0.01 0.08 -0.04 2.03 2.08 1gw3A1 PRO 2 HG3 -0.00 0.02 0.10 -0.04 2.03 2.11 1gw3A1 PRO 2 HD2 -0.00 0.05 0.14 -0.04 3.68 3.83 1gw3A1 PRO 2 HD3 -0.00 0.22 0.17 -0.04 3.65 4.00 1gw3A1 LEU 3 H -0.00 0.08 0.16 -0.55 8.37 8.06 1gw3A1 LEU 3 HA -0.00 0.24 0.89 -0.75 4.35 4.73 1gw3A1 LEU 3 HB2 -0.00 0.06 0.04 -0.04 1.64 1.70 1gw3A1 LEU 3 HB3 -0.00 -0.32 0.15 -0.04 1.64 1.42 1gw3A1 LEU 3 HG -0.00 0.06 -0.06 -0.04 1.64 1.60 1gw3A1 LEU 3 HD13 -0.00 -0.04 -0.00 -0.04 0.93 0.85 1gw3A1 LEU 3 HD23 -0.00 0.10 -0.13 -0.04 0.89 0.81 1gw3A1 GLY 4 H -0.00 -0.04 0.09 -0.55 8.43 7.94 1gw3A1 GLY 4 HA2 -0.00 0.28 0.78 -0.51 4.01 4.56 1gw3A1 GLY 4 HA3 -0.00 0.04 0.36 -0.51 4.01 3.90 1gw3A1 GLU 5 H -0.00 0.10 0.09 -0.55 8.60 8.24 1gw3A1 GLU 5 HA -0.00 -0.03 0.48 -0.75 4.29 3.99 1gw3A1 GLU 5 HB2 0.00 0.01 0.14 -0.04 2.09 2.20 1gw3A1 GLU 5 HB3 0.00 0.32 -0.12 -0.04 1.99 2.15 1gw3A1 GLU 5 HG2 -0.00 -0.05 0.03 -0.04 2.34 2.27 1gw3A1 GLU 5 HG3 0.00 0.03 0.08 -0.04 2.34 2.42 1gw3A1 GLU 6 H -0.00 -0.08 0.22 -0.55 8.60 8.19 1gw3A1 GLU 6 HA -0.01 0.22 0.60 -0.75 4.29 4.35 1gw3A1 GLU 6 HB2 -0.00 0.20 0.06 -0.04 2.09 2.30 1gw3A1 GLU 6 HB3 -0.00 -0.12 -0.05 -0.04 1.99 1.77 1gw3A1 GLU 6 HG2 -0.01 0.01 -0.35 -0.04 2.34 1.95 1gw3A1 GLU 6 HG3 -0.01 0.05 -0.03 -0.04 2.34 2.31 1gw3A1 MET 7 H -0.01 0.04 0.23 -0.55 8.47 8.19 1gw3A1 MET 7 HA -0.01 0.22 0.68 -0.75 4.52 4.66 1gw3A1 MET 7 HB2 -0.01 0.06 0.16 -0.04 2.15 2.32 1gw3A1 MET 7 HB3 -0.01 -0.06 0.12 -0.04 2.03 2.04 1gw3A1 MET 7 HG2 -0.01 0.04 0.09 -0.04 2.63 2.71 1gw3A1 MET 7 HG3 -0.01 0.08 0.03 -0.04 2.56 2.62 1gw3A1 MET 7 HE3 -0.01 0.03 -0.02 -0.04 2.10 2.06 1gw3A1 ARG 8 H -0.01 -0.12 -0.05 -0.55 8.46 7.73 1gw3A1 ARG 8 HA -0.01 0.29 0.71 -0.75 4.34 4.57 1gw3A1 ARG 8 HB2 -0.00 -0.07 0.03 -0.04 1.90 1.81 1gw3A1 ARG 8 HB3 0.00 0.08 -0.06 -0.04 1.80 1.78 1gw3A1 ARG 8 HG2 -0.01 0.05 -0.08 -0.04 1.67 1.60 1gw3A1 ARG 8 HG3 -0.00 0.05 -0.03 -0.04 1.67 1.65 1gw3A1 ARG 8 HD2 0.01 0.04 -0.01 -0.04 3.22 3.22 1gw3A1 ARG 8 HD3 0.00 -0.08 0.06 -0.04 3.22 3.17 1gw3A1 ASP 9 H -0.01 -0.07 -0.29 -0.55 8.40 7.49 1gw3A1 ASP 9 HA 0.00 0.15 0.47 -0.75 4.63 4.49 1gw3A1 ASP 9 HB2 -0.00 -0.02 -0.16 -0.04 2.71 2.49 1gw3A1 ASP 9 HB3 -0.01 0.05 -0.14 -0.04 2.70 2.56 1gw3A1 ARG 10 H -0.03 0.19 -0.41 -0.55 8.46 7.66 1gw3A1 ARG 10 HA -0.04 0.10 0.45 -0.75 4.34 4.09 1gw3A1 ARG 10 HB2 -0.07 0.09 -0.02 -0.04 1.90 1.86 1gw3A1 ARG 10 HB3 -0.11 0.02 -0.01 -0.04 1.80 1.66 1gw3A1 ARG 10 HG2 -0.03 -0.02 0.01 -0.04 1.67 1.58 1gw3A1 ARG 10 HG3 -0.03 0.16 0.05 -0.04 1.67 1.80 1gw3A1 ARG 10 HD2 -0.05 -0.02 0.02 -0.04 3.22 3.12 1gw3A1 ARG 10 HD3 -0.03 0.01 0.02 -0.04 3.22 3.17 1gw3A1 ALA 11 H -0.05 0.16 -0.52 -0.55 8.40 7.44 1gw3A1 ALA 11 HA -0.18 0.10 0.66 -0.75 4.34 4.17 1gw3A1 ALA 11 HB3 0.01 0.08 0.09 -0.04 1.41 1.55 1gw3A1 ARG 12 H 0.02 0.20 -0.26 -0.55 8.46 7.86 1gw3A1 ARG 12 HA 0.07 0.10 0.79 -0.75 4.34 4.54 1gw3A1 ARG 12 HB2 0.02 -0.01 0.20 -0.04 1.90 2.06 1gw3A1 ARG 12 HB3 0.02 0.00 0.20 -0.04 1.80 1.98 1gw3A1 ARG 12 HG2 0.02 0.12 -0.04 -0.04 1.67 1.73 1gw3A1 ARG 12 HG3 0.02 -0.00 -0.01 -0.04 1.67 1.63 1gw3A1 ARG 12 HD2 0.03 0.01 -0.05 -0.04 3.22 3.17 1gw3A1 ARG 12 HD3 0.05 -0.05 -0.50 -0.04 3.22 2.67 1gw3A1 ALA 13 H 0.14 0.05 -0.79 -0.55 8.40 7.26 1gw3A1 ALA 13 HA 0.05 0.19 0.83 -0.75 4.34 4.65 1gw3A1 ALA 13 HB3 0.02 0.05 -0.00 -0.04 1.41 1.45 1gw3A1 HIS 14 H 0.28 0.32 0.10 -0.55 8.41 8.56 1gw3A1 HIS 14 HA 0.00 0.17 0.82 -0.75 4.63 4.87 1gw3A1 HIS 14 HB2 -0.01 0.02 0.14 -0.04 3.26 3.37 1gw3A1 HIS 14 HB3 -0.01 0.07 0.14 -0.04 3.20 3.36 1gw3A1 HIS 14 HD2 -0.02 0.00 0.00 -0.04 6.97 6.91 1gw3A1 HIS 14 HE1 -0.01 0.02 0.09 -0.04 7.75 7.81 1gw3A1 VAL 15 H 0.19 0.10 -0.16 -0.55 8.24 7.82 1gw3A1 VAL 15 HA -0.28 0.18 0.75 -0.75 4.13 4.03 1gw3A1 VAL 15 HB 0.05 0.05 0.19 -0.04 2.12 2.36 1gw3A1 VAL 15 HG13 -0.02 0.00 -0.10 -0.04 0.97 0.81 1gw3A1 VAL 15 HG23 -0.01 -0.00 0.07 -0.04 0.95 0.97 1gw3A1 ASP 16 H 0.02 0.10 -0.26 -0.55 8.40 7.71 1gw3A1 ASP 16 HA -0.01 0.13 0.48 -0.75 4.63 4.48 1gw3A1 ASP 16 HB2 0.02 0.06 -0.01 -0.04 2.71 2.74 1gw3A1 ASP 16 HB3 0.01 0.05 -0.07 -0.04 2.70 2.65 1gw3A1 ALA 17 H 0.01 0.14 -0.38 -0.55 8.40 7.63 1gw3A1 ALA 17 HA 0.03 0.12 0.63 -0.75 4.34 4.37 1gw3A1 ALA 17 HB3 0.06 0.04 0.04 -0.04 1.41 1.51 1gw3A1 LEU 18 H -0.05 0.13 -0.48 -0.55 8.37 7.43 1gw3A1 LEU 18 HA -0.05 0.04 0.49 -0.75 4.35 4.08 1gw3A1 LEU 18 HB2 -0.20 0.15 0.31 -0.04 1.64 1.86 1gw3A1 LEU 18 HB3 -0.10 0.12 0.08 -0.04 1.64 1.70 1gw3A1 LEU 18 HG -0.16 -0.02 0.04 -0.04 1.64 1.46 1gw3A1 LEU 18 HD13 -0.06 -0.01 -0.07 -0.04 0.93 0.74 1gw3A1 LEU 18 HD23 -0.16 -0.00 0.05 -0.04 0.89 0.73 1gw3A1 ARG 19 H -0.03 0.33 -0.44 -0.55 8.46 7.77 1gw3A1 ARG 19 HA -0.03 0.08 0.16 -0.75 4.34 3.80 1gw3A1 ARG 19 HB2 -0.02 0.10 0.06 -0.04 1.90 2.00 1gw3A1 ARG 19 HB3 -0.02 -0.02 -0.01 -0.04 1.80 1.70 1gw3A1 ARG 19 HG2 -0.03 -0.00 0.02 -0.04 1.67 1.62 1gw3A1 ARG 19 HG3 -0.02 0.03 0.07 -0.04 1.67 1.71 1gw3A1 ARG 19 HD2 -0.01 -0.02 -0.01 -0.04 3.22 3.14 1gw3A1 ARG 19 HD3 -0.02 0.00 -0.01 -0.04 3.22 3.15 1gw3A1 THR 20 H -0.01 0.23 -0.36 -0.55 8.28 7.59 1gw3A1 THR 20 HA -0.07 0.03 0.45 -0.75 4.39 4.05 1gw3A1 THR 20 HB -0.04 0.09 0.13 -0.04 4.32 4.46 1gw3A1 THR 20 HG23 -0.13 -0.01 -0.10 -0.04 1.22 0.94 1gw3A1 HIS 21 H 0.05 0.35 -0.40 -0.55 8.41 7.86 1gw3A1 HIS 21 HA -0.15 -0.00 0.30 -0.75 4.63 4.03 1gw3A1 HIS 21 HB2 -0.08 0.15 0.21 -0.04 3.26 3.50 1gw3A1 HIS 21 HB3 -0.10 -0.02 -0.02 -0.04 3.20 3.02 1gw3A1 HIS 21 HD2 -0.05 0.14 -0.06 -0.04 6.97 6.96 1gw3A1 HIS 21 HE1 -0.01 -0.03 0.01 -0.04 7.75 7.67 1gw3A1 LEU 22 H -0.06 0.36 -0.48 -0.55 8.37 7.64 1gw3A1 LEU 22 HA -0.48 0.03 0.70 -0.75 4.35 3.85 1gw3A1 LEU 22 HB2 -0.03 0.02 0.16 -0.04 1.64 1.76 1gw3A1 LEU 22 HB3 -0.00 0.01 0.15 -0.04 1.64 1.75 1gw3A1 LEU 22 HG -0.01 -0.07 -0.34 -0.04 1.64 1.18 1gw3A1 LEU 22 HD13 -0.02 -0.01 -0.01 -0.04 0.93 0.84 1gw3A1 LEU 22 HD23 0.02 0.06 -0.08 -0.04 0.89 0.85 1gw3A1 ALA 23 H -0.17 0.27 -0.13 -0.55 8.40 7.82 1gw3A1 ALA 23 HA -0.03 0.09 0.69 -0.75 4.34 4.33 1gw3A1 ALA 23 HB3 -0.04 0.02 0.12 -0.04 1.41 1.47 1gw3A1 PRO 24 HA 0.07 0.08 0.48 -0.51 4.44 4.56 1gw3A1 PRO 24 HB2 0.20 -0.00 0.00 -0.04 2.28 2.44 1gw3A1 PRO 24 HB3 0.08 0.04 0.11 -0.04 2.02 2.20 1gw3A1 PRO 24 HG2 0.25 0.05 -0.00 -0.04 2.03 2.28 1gw3A1 PRO 24 HG3 0.05 0.07 0.07 -0.04 2.03 2.18 1gw3A1 PRO 24 HD2 -0.19 0.07 0.14 -0.04 3.68 3.66 1gw3A1 PRO 24 HD3 -0.04 0.15 0.16 -0.04 3.65 3.88 1gw3A1 TYR 25 H 0.16 0.18 -0.48 -0.55 8.29 7.60 1gw3A1 TYR 25 HA 0.00 0.01 0.73 -0.75 4.56 4.55 1gw3A1 TYR 25 HB2 0.01 0.09 0.20 -0.04 3.06 3.32 1gw3A1 TYR 25 HB3 0.01 -0.02 0.12 -0.04 2.98 3.05 1gw3A1 TYR 25 HD2 0.01 -0.14 -0.16 -0.04 7.15 6.83 1gw3A1 TYR 25 HE2 0.01 -0.01 0.01 -0.04 6.85 6.82 1gw3A1 SER 26 H 0.09 0.18 -0.16 -0.55 8.46 8.02 1gw3A1 SER 26 HA 0.05 0.19 0.68 -0.75 4.49 4.66 1gw3A1 SER 26 HB2 0.03 0.01 0.04 -0.04 3.95 3.99 1gw3A1 SER 26 HB3 0.04 0.25 -0.25 -0.04 3.93 3.93 1gw3A1 ASP 27 H 0.04 0.21 0.16 -0.55 8.40 8.26 1gw3A1 ASP 27 HA 0.02 0.18 0.58 -0.75 4.63 4.65 1gw3A1 ASP 27 HB2 0.02 0.03 0.17 -0.04 2.71 2.89 1gw3A1 ASP 27 HB3 0.01 0.04 0.01 -0.04 2.70 2.72 1gw3A1 GLU 28 H 0.02 0.07 0.02 -0.55 8.60 8.17 1gw3A1 GLU 28 HA -0.01 0.13 0.39 -0.75 4.29 4.04 1gw3A1 GLU 28 HB2 -0.01 0.08 0.18 -0.04 2.09 2.30 1gw3A1 GLU 28 HB3 -0.03 -0.04 0.10 -0.04 1.99 1.97 1gw3A1 GLU 28 HG2 -0.03 0.01 0.02 -0.04 2.34 2.30 1gw3A1 GLU 28 HG3 -0.04 0.03 0.03 -0.04 2.34 2.33 1gw3A1 LEU 29 H 0.01 0.08 -0.23 -0.55 8.37 7.68 1gw3A1 LEU 29 HA -0.01 0.09 0.33 -0.75 4.35 4.00 1gw3A1 LEU 29 HB2 0.02 0.08 -0.05 -0.04 1.64 1.65 1gw3A1 LEU 29 HB3 0.00 0.04 -0.03 -0.04 1.64 1.61 1gw3A1 LEU 29 HG -0.03 -0.10 -0.03 -0.04 1.64 1.44 1gw3A1 LEU 29 HD13 0.05 0.04 -0.07 -0.04 0.93 0.91 1gw3A1 LEU 29 HD23 -0.02 0.01 -0.01 -0.04 0.89 0.83 1gw3A1 ARG 30 H 0.01 0.18 -0.50 -0.55 8.46 7.61 1gw3A1 ARG 30 HA 0.01 0.04 0.28 -0.75 4.34 3.91 1gw3A1 ARG 30 HB2 0.01 0.12 0.16 -0.04 1.90 2.15 1gw3A1 ARG 30 HB3 0.01 -0.02 -0.05 -0.04 1.80 1.69 1gw3A1 ARG 30 HG2 0.01 0.12 0.06 -0.04 1.67 1.83 1gw3A1 ARG 30 HG3 0.01 -0.03 0.01 -0.04 1.67 1.62 1gw3A1 ARG 30 HD2 0.01 -0.01 -0.03 -0.04 3.22 3.16 1gw3A1 ARG 30 HD3 0.01 -0.17 -0.15 -0.04 3.22 2.87 1gw3A1 GLN 31 H 0.00 0.37 -0.44 -0.55 8.47 7.85 1gw3A1 GLN 31 HA 0.00 0.03 0.34 -0.75 4.36 3.98 1gw3A1 GLN 31 HB2 -0.00 -0.04 0.10 -0.04 2.15 2.17 1gw3A1 GLN 31 HB3 -0.00 0.18 0.17 -0.04 2.02 2.33 1gw3A1 GLN 31 HG2 -0.01 0.13 0.11 -0.04 2.40 2.59 1gw3A1 GLN 31 HG3 -0.01 -0.03 -0.17 -0.04 2.39 2.14 1gw3A1 GLN 31 HE21 -0.01 0.01 -0.05 -0.04 6.97 6.88 1gw3A1 GLN 31 HE22 -0.01 -0.02 -0.03 -0.04 7.69 7.59 1gw3A1 ARG 32 H -0.00 0.33 -0.29 -0.55 8.46 7.94 1gw3A1 ARG 32 HA -0.00 0.08 0.64 -0.75 4.34 4.31 1gw3A1 ARG 32 HB2 -0.01 -0.03 0.09 -0.04 1.90 1.92 1gw3A1 ARG 32 HB3 -0.01 0.02 0.12 -0.04 1.80 1.90 1gw3A1 ARG 32 HG2 -0.00 0.34 0.17 -0.04 1.67 2.13 1gw3A1 ARG 32 HG3 -0.00 -0.00 -0.26 -0.04 1.67 1.36 1gw3A1 ARG 32 HD2 -0.01 -0.01 -0.01 -0.04 3.22 3.15 1gw3A1 ARG 32 HD3 -0.00 -0.03 -0.06 -0.04 3.22 3.09 1gw3A1 LEU 33 H -0.00 0.36 -0.16 -0.55 8.37 8.02 1gw3A1 LEU 33 HA 0.00 0.07 0.73 -0.75 4.35 4.40 1gw3A1 LEU 33 HB2 0.00 0.07 0.09 -0.04 1.64 1.76 1gw3A1 LEU 33 HB3 0.00 -0.02 0.15 -0.04 1.64 1.74 1gw3A1 LEU 33 HG 0.00 -0.03 -0.09 -0.04 1.64 1.48 1gw3A1 LEU 33 HD13 0.00 0.01 -0.04 -0.04 0.93 0.86 1gw3A1 LEU 33 HD23 0.00 -0.01 0.01 -0.04 0.89 0.85 1gw3A1 ALA 34 H 0.00 0.18 -0.58 -0.55 8.40 7.45 1gw3A1 ALA 34 HA 0.00 0.14 0.59 -0.75 4.34 4.31 1gw3A1 ALA 34 HB3 0.00 0.04 0.02 -0.04 1.41 1.43 1gw3A1 ALA 35 H -0.00 0.16 -0.12 -0.55 8.40 7.89 1gw3A1 ALA 35 HA 0.00 0.23 0.72 -0.75 4.34 4.53 1gw3A1 ALA 35 HB3 -0.00 0.03 0.03 -0.04 1.41 1.43 1gw3A1 ARG 36 H -0.00 0.17 -0.05 -0.55 8.46 8.02 1gw3A1 ARG 36 HA -0.00 0.11 0.53 -0.75 4.34 4.22 1gw3A1 ARG 36 HB2 -0.00 0.07 0.15 -0.04 1.90 2.08 1gw3A1 ARG 36 HB3 -0.00 -0.02 0.01 -0.04 1.80 1.74 1gw3A1 ARG 36 HG2 -0.00 0.04 0.08 -0.04 1.67 1.75 1gw3A1 ARG 36 HG3 -0.00 -0.03 0.07 -0.04 1.67 1.67 1gw3A1 ARG 36 HD2 -0.00 -0.02 -0.03 -0.04 3.22 3.13 1gw3A1 ARG 36 HD3 -0.00 -0.09 0.10 -0.04 3.22 3.18 1gw3A1 LEU 37 H 0.00 0.21 -0.54 -0.55 8.37 7.49 1gw3A1 LEU 37 HA 0.00 -0.00 0.49 -0.75 4.35 4.09 1gw3A1 LEU 37 HB2 0.00 0.23 0.08 -0.04 1.64 1.91 1gw3A1 LEU 37 HB3 0.00 0.04 0.18 -0.04 1.64 1.82 1gw3A1 LEU 37 HG 0.00 -0.08 0.01 -0.04 1.64 1.53 1gw3A1 LEU 37 HD13 0.00 0.01 0.02 -0.04 0.93 0.92 1gw3A1 LEU 37 HD23 0.00 -0.00 0.04 -0.04 0.89 0.89 1gw3A1 GLU 38 H 0.00 0.34 -0.92 -0.55 8.60 7.47 1gw3A1 GLU 38 HA 0.00 0.07 0.59 -0.75 4.29 4.19 1gw3A1 GLU 38 HB2 0.00 0.10 -0.03 -0.04 2.09 2.12 1gw3A1 GLU 38 HB3 0.00 -0.01 0.21 -0.04 1.99 2.15 1gw3A1 GLU 38 HG2 0.00 0.14 -0.02 -0.04 2.34 2.43 1gw3A1 GLU 38 HG3 0.00 0.09 -0.02 -0.04 2.34 2.38 1gw3A1 ALA 39 H 0.00 -0.04 -0.05 -0.55 8.40 7.76 1gw3A1 ALA 39 HA 0.00 0.14 0.60 -0.75 4.34 4.33 1gw3A1 ALA 39 HB3 -0.00 0.06 -0.06 -0.04 1.41 1.37 1gw3A1 LEU 40 H 0.00 0.23 0.23 -0.55 8.37 8.29 1gw3A1 LEU 40 HA 0.00 0.12 0.35 -0.75 4.35 4.07 1gw3A1 LEU 40 HB2 -0.00 0.05 0.17 -0.04 1.64 1.82 1gw3A1 LEU 40 HB3 0.00 -0.08 0.22 -0.04 1.64 1.74 1gw3A1 LEU 40 HG 0.00 0.06 -0.21 -0.04 1.64 1.45 1gw3A1 LEU 40 HD13 -0.00 0.00 0.01 -0.04 0.93 0.90 1gw3A1 LEU 40 HD23 0.00 -0.01 -0.02 -0.04 0.89 0.82 1gw3A1 LYS 41 H 0.00 -0.02 0.02 -0.55 8.42 7.86 1gw3A1 LYS 41 HA 0.00 0.20 0.45 -0.75 4.32 4.22 1gw3A1 LYS 41 HB2 0.00 0.07 -0.00 -0.04 1.87 1.90 1gw3A1 LYS 41 HB3 0.00 -0.03 0.01 -0.04 1.79 1.73 1gw3A1 LYS 41 HG2 0.00 -0.23 -0.18 -0.04 1.46 1.01 1gw3A1 LYS 41 HG3 0.00 0.09 -0.34 -0.04 1.46 1.18 1gw3A1 LYS 41 HD2 0.00 -0.05 -0.01 -0.04 1.69 1.59 1gw3A1 LYS 41 HD3 0.00 0.04 -0.03 -0.04 1.68 1.65 1gw3A1 LYS 41 HE2 0.00 0.03 -0.05 -0.04 2.99 2.93 1gw3A1 LYS 41 HE3 0.00 -0.01 -0.02 -0.04 2.99 2.92 1gw3A1 GLU 42 H 0.00 -0.20 -0.33 -0.55 8.60 7.53 1gw3A1 GLU 42 HA 0.00 -0.10 0.09 -0.75 4.29 3.53 1gw3A1 GLU 42 HB2 0.00 0.27 -0.25 -0.04 2.09 2.07 1gw3A1 GLU 42 HB3 0.00 -0.02 -0.17 -0.04 1.99 1.76 1gw3A1 GLU 42 HG2 0.00 0.18 -0.54 -0.04 2.34 1.94 1gw3A1 GLU 42 HG3 0.00 -0.02 -0.16 -0.04 2.34 2.12 1gw3A1 ASN 43 H 0.00 0.02 -0.05 -0.55 8.53 7.96 1gw3A1 ASN 43 HA 0.00 0.10 0.43 -0.75 4.76 4.54 1gw3A1 ASN 43 HB2 0.00 0.02 0.11 -0.04 2.88 2.97 1gw3A1 ASN 43 HB3 0.00 -0.07 0.06 -0.04 2.79 2.74 1gw3A1 ASN 43 HD21 0.00 -0.02 -0.02 -0.04 7.03 6.96 1gw3A1 ASN 43 HD22 0.00 -0.01 -0.02 -0.04 7.74 7.68 1gw3A1 GLY 44 H 0.00 -0.07 -0.24 -0.55 8.43 7.58 1gw3A1 GLY 44 HA2 0.00 0.21 0.71 -0.51 4.01 4.42 1gw3A1 GLY 44 HA3 0.00 -0.10 0.34 -0.51 4.01 3.74 1gw3A1 GLY 45 H 0.00 0.06 0.09 -0.55 8.43 8.03 1gw3A1 GLY 45 HA2 0.00 0.00 0.26 -0.51 4.01 3.76 1gw3A1 GLY 45 HA3 0.00 0.23 0.60 -0.51 4.01 4.33 1gw3A1 ALA 46 H 0.00 0.19 0.05 -0.55 8.40 8.10 1gw3A1 ALA 46 HA 0.00 0.21 0.52 -0.75 4.34 4.32 1gw3A1 ALA 46 HB3 0.00 0.01 0.03 -0.04 1.41 1.41