============================================================================= 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 8 0.900 53.093 3.182 51.665 -99.200 -91.000 TRP 33 1.040 69.802 15.513 28.334 -99.200 -91.000 TRP6 33 1.020 67.806 16.171 27.294 -99.200 -91.000 HIS 48 0.900 65.151 14.450 50.103 -99.200 -91.000 TYR 49 0.840 64.966 23.783 54.775 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zw0G1 THR 2 HA 0.00 0.05 0.19 -0.75 4.39 3.88 1zw0G1 THR 2 HB 0.00 -0.09 0.14 -0.04 4.32 4.33 1zw0G1 THR 2 HG23 -0.00 0.05 0.06 -0.04 1.22 1.28 1zw0G1 GLN 3 H 0.00 0.17 0.14 -0.55 8.47 8.24 1zw0G1 GLN 3 HA 0.01 0.15 0.55 -0.75 4.36 4.32 1zw0G1 GLN 3 HB2 0.01 0.06 0.14 -0.04 2.15 2.31 1zw0G1 GLN 3 HB3 0.01 -0.02 0.15 -0.04 2.02 2.11 1zw0G1 GLN 3 HG2 0.01 0.01 -0.14 -0.04 2.40 2.24 1zw0G1 GLN 3 HG3 0.01 -0.02 0.09 -0.04 2.39 2.43 1zw0G1 GLN 3 HE21 0.00 0.03 0.01 -0.04 6.97 6.97 1zw0G1 GLN 3 HE22 0.00 -0.02 0.00 -0.04 7.69 7.64 1zw0G1 LEU 4 H 0.01 0.10 -0.01 -0.55 8.37 7.92 1zw0G1 LEU 4 HA 0.01 0.10 0.38 -0.75 4.35 4.09 1zw0G1 LEU 4 HB2 0.01 0.03 0.11 -0.04 1.64 1.74 1zw0G1 LEU 4 HB3 0.01 -0.02 0.06 -0.04 1.64 1.64 1zw0G1 LEU 4 HG 0.01 0.02 -0.18 -0.04 1.64 1.45 1zw0G1 LEU 4 HD13 0.01 0.00 0.06 -0.04 0.93 0.96 1zw0G1 LEU 4 HD23 0.00 0.01 -0.00 -0.04 0.89 0.86 1zw0G1 GLU 5 H 0.01 0.06 -0.38 -0.55 8.60 7.74 1zw0G1 GLU 5 HA 0.02 0.05 0.53 -0.75 4.29 4.13 1zw0G1 GLU 5 HB2 0.00 -0.05 0.07 -0.04 2.09 2.07 1zw0G1 GLU 5 HB3 0.00 0.31 0.09 -0.04 1.99 2.35 1zw0G1 GLU 5 HG2 -0.01 -0.02 -0.15 -0.04 2.34 2.12 1zw0G1 GLU 5 HG3 -0.00 -0.04 0.04 -0.04 2.34 2.29 1zw0G1 GLU 6 H 0.02 0.61 -0.04 -0.55 8.60 8.64 1zw0G1 GLU 6 HA 0.09 0.02 0.51 -0.75 4.29 4.15 1zw0G1 GLU 6 HB2 0.04 0.05 0.13 -0.04 2.09 2.27 1zw0G1 GLU 6 HB3 0.03 0.06 0.20 -0.04 1.99 2.24 1zw0G1 GLU 6 HG2 0.03 -0.01 -0.01 -0.04 2.34 2.32 1zw0G1 GLU 6 HG3 0.04 -0.02 -0.21 -0.04 2.34 2.12 1zw0G1 GLN 7 H 0.03 0.65 -0.11 -0.55 8.47 8.49 1zw0G1 GLN 7 HA 0.02 0.02 0.55 -0.75 4.36 4.20 1zw0G1 GLN 7 HB2 0.02 0.07 0.18 -0.04 2.15 2.38 1zw0G1 GLN 7 HB3 0.01 -0.01 0.05 -0.04 2.02 2.03 1zw0G1 GLN 7 HG2 0.01 -0.02 0.03 -0.04 2.40 2.38 1zw0G1 GLN 7 HG3 0.01 0.07 0.05 -0.04 2.39 2.48 1zw0G1 GLN 7 HE21 0.00 -0.02 -0.04 -0.04 6.97 6.88 1zw0G1 GLN 7 HE22 0.01 0.01 -0.02 -0.04 7.69 7.64 1zw0G1 LEU 8 H 0.03 0.51 -0.09 -0.55 8.37 8.27 1zw0G1 LEU 8 HA 0.02 0.03 0.50 -0.75 4.35 4.15 1zw0G1 LEU 8 HB2 0.03 0.13 0.24 -0.04 1.64 2.00 1zw0G1 LEU 8 HB3 0.04 -0.02 -0.02 -0.04 1.64 1.60 1zw0G1 LEU 8 HG 0.02 -0.02 0.06 -0.04 1.64 1.65 1zw0G1 LEU 8 HD13 0.01 0.02 0.03 -0.04 0.93 0.95 1zw0G1 LEU 8 HD23 0.01 -0.01 0.01 -0.04 0.89 0.87 1zw0G1 HIS 9 H 0.13 0.56 -0.17 -0.55 8.41 8.38 1zw0G1 HIS 9 HA 0.00 -0.01 0.48 -0.75 4.63 4.34 1zw0G1 HIS 9 HB2 0.00 0.04 0.11 -0.04 3.26 3.37 1zw0G1 HIS 9 HB3 0.00 0.12 0.18 -0.04 3.20 3.45 1zw0G1 HIS 9 HD2 0.00 0.01 -0.03 -0.04 6.97 6.91 1zw0G1 HIS 9 HE1 0.00 -0.00 -0.01 -0.04 7.75 7.69 1zw0G1 ASN 10 H 0.02 0.54 -0.23 -0.55 8.53 8.32 1zw0G1 ASN 10 HA -0.16 -0.02 0.33 -0.75 4.76 4.17 1zw0G1 ASN 10 HB2 -0.01 0.15 0.23 -0.04 2.88 3.20 1zw0G1 ASN 10 HB3 -0.03 -0.06 0.08 -0.04 2.79 2.74 1zw0G1 ASN 10 HD21 0.01 -0.06 -0.06 -0.04 7.03 6.87 1zw0G1 ASN 10 HD22 0.00 -0.02 0.01 -0.04 7.74 7.69 1zw0G1 VAL 11 H -0.01 0.42 -0.21 -0.55 8.24 7.88 1zw0G1 VAL 11 HA -0.01 0.02 0.45 -0.75 4.13 3.84 1zw0G1 VAL 11 HB 0.01 0.17 0.21 -0.04 2.12 2.46 1zw0G1 VAL 11 HG13 0.01 -0.01 -0.07 -0.04 0.97 0.86 1zw0G1 VAL 11 HG23 0.00 0.03 0.07 -0.04 0.95 1.02 1zw0G1 GLU 12 H -0.01 0.52 -0.02 -0.55 8.60 8.54 1zw0G1 GLU 12 HA 0.00 -0.00 0.49 -0.75 4.29 4.03 1zw0G1 GLU 12 HB2 0.04 0.13 0.16 -0.04 2.09 2.38 1zw0G1 GLU 12 HB3 0.04 -0.06 0.01 -0.04 1.99 1.93 1zw0G1 GLU 12 HG2 0.03 -0.05 0.05 -0.04 2.34 2.33 1zw0G1 GLU 12 HG3 0.04 0.10 0.09 -0.04 2.34 2.53 1zw0G1 THR 13 H -0.19 0.70 -0.14 -0.55 8.28 8.10 1zw0G1 THR 13 HA -0.09 -0.01 0.49 -0.75 4.39 4.02 1zw0G1 THR 13 HB -0.18 0.13 0.16 -0.04 4.32 4.38 1zw0G1 THR 13 HG23 -0.08 -0.02 -0.08 -0.04 1.22 0.99 1zw0G1 VAL 14 H -0.05 0.55 -0.09 -0.55 8.24 8.10 1zw0G1 VAL 14 HA -0.02 -0.01 0.40 -0.75 4.13 3.74 1zw0G1 VAL 14 HB -0.01 0.17 0.23 -0.04 2.12 2.47 1zw0G1 VAL 14 HG13 -0.00 -0.02 -0.07 -0.04 0.97 0.84 1zw0G1 VAL 14 HG23 -0.03 0.02 0.07 -0.04 0.95 0.97 1zw0G1 ARG 15 H 0.01 0.53 -0.17 -0.55 8.46 8.28 1zw0G1 ARG 15 HA 0.11 0.00 0.28 -0.75 4.34 3.98 1zw0G1 ARG 15 HB2 0.04 0.06 0.11 -0.04 1.90 2.07 1zw0G1 ARG 15 HB3 0.02 0.10 0.18 -0.04 1.80 2.06 1zw0G1 ARG 15 HG2 0.04 -0.03 -0.22 -0.04 1.67 1.41 1zw0G1 ARG 15 HG3 0.06 -0.02 0.00 -0.04 1.67 1.67 1zw0G1 ARG 15 HD2 -0.00 0.01 -0.02 -0.04 3.22 3.17 1zw0G1 ARG 15 HD3 -0.04 -0.04 -0.03 -0.04 3.22 3.08 1zw0G1 SER 16 H 0.01 0.68 -0.04 -0.55 8.46 8.56 1zw0G1 SER 16 HA 0.02 -0.02 0.53 -0.75 4.49 4.26 1zw0G1 SER 16 HB2 -0.00 0.09 0.17 -0.04 3.95 4.17 1zw0G1 SER 16 HB3 0.01 -0.07 0.05 -0.04 3.93 3.88 1zw0G1 ILE 17 H -0.00 0.71 -0.11 -0.55 8.25 8.30 1zw0G1 ILE 17 HA -0.00 -0.02 0.56 -0.75 4.18 3.97 1zw0G1 ILE 17 HB -0.01 0.12 0.16 -0.04 1.89 2.11 1zw0G1 ILE 17 HG12 -0.01 -0.07 0.03 -0.04 1.49 1.40 1zw0G1 ILE 17 HG13 -0.02 0.14 0.09 -0.04 1.21 1.38 1zw0G1 ILE 17 HG23 -0.01 -0.02 -0.04 -0.04 0.93 0.81 1zw0G1 ILE 17 HD13 -0.02 -0.02 -0.04 -0.04 0.88 0.76 1zw0G1 THR 18 H 0.02 0.63 -0.07 -0.55 8.28 8.31 1zw0G1 THR 18 HA -0.01 -0.01 0.46 -0.75 4.39 4.07 1zw0G1 THR 18 HB -0.05 -0.07 0.09 -0.04 4.32 4.24 1zw0G1 THR 18 HG23 -0.07 0.07 0.05 -0.04 1.22 1.23 1zw0G1 MET 19 H 0.05 0.61 -0.08 -0.55 8.47 8.50 1zw0G1 MET 19 HA 0.04 0.01 0.55 -0.75 4.52 4.36 1zw0G1 MET 19 HB2 0.02 0.12 0.18 -0.04 2.15 2.43 1zw0G1 MET 19 HB3 0.02 -0.06 0.04 -0.04 2.03 1.99 1zw0G1 MET 19 HG2 0.03 -0.05 0.04 -0.04 2.63 2.61 1zw0G1 MET 19 HG3 0.06 0.10 0.08 -0.04 2.56 2.76 1zw0G1 MET 19 HE3 0.02 0.06 -0.21 -0.04 2.10 1.92 1zw0G1 GLN 20 H 0.01 0.63 -0.06 -0.55 8.47 8.50 1zw0G1 GLN 20 HA -0.00 -0.02 0.45 -0.75 4.36 4.03 1zw0G1 GLN 20 HB2 0.00 0.05 0.15 -0.04 2.15 2.31 1zw0G1 GLN 20 HB3 -0.00 0.15 0.23 -0.04 2.02 2.36 1zw0G1 GLN 20 HG2 -0.01 -0.02 -0.10 -0.04 2.40 2.23 1zw0G1 GLN 20 HG3 -0.01 -0.05 0.06 -0.04 2.39 2.36 1zw0G1 GLN 20 HE21 -0.01 -0.01 -0.01 -0.04 6.97 6.91 1zw0G1 GLN 20 HE22 -0.01 -0.02 -0.01 -0.04 7.69 7.61 1zw0G1 LEU 21 H -0.00 0.61 -0.19 -0.55 8.37 8.24 1zw0G1 LEU 21 HA -0.02 -0.01 0.41 -0.75 4.35 3.98 1zw0G1 LEU 21 HB2 -0.02 0.04 0.12 -0.04 1.64 1.74 1zw0G1 LEU 21 HB3 -0.01 0.12 0.20 -0.04 1.64 1.91 1zw0G1 LEU 21 HG -0.02 -0.02 -0.16 -0.04 1.64 1.41 1zw0G1 LEU 21 HD13 -0.03 -0.02 0.04 -0.04 0.93 0.88 1zw0G1 LEU 21 HD23 -0.02 -0.00 -0.01 -0.04 0.89 0.81 1zw0G1 GLU 22 H 0.01 0.61 -0.03 -0.55 8.60 8.65 1zw0G1 GLU 22 HA 0.00 -0.02 0.49 -0.75 4.29 4.01 1zw0G1 GLU 22 HB2 0.02 0.14 0.17 -0.04 2.09 2.37 1zw0G1 GLU 22 HB3 0.02 -0.06 0.01 -0.04 1.99 1.92 1zw0G1 GLU 22 HG2 0.02 -0.07 0.06 -0.04 2.34 2.31 1zw0G1 GLU 22 HG3 0.02 0.20 0.13 -0.04 2.34 2.65 1zw0G1 MET 23 H 0.00 0.58 -0.15 -0.55 8.47 8.36 1zw0G1 MET 23 HA 0.00 -0.00 0.52 -0.75 4.52 4.28 1zw0G1 MET 23 HB2 -0.00 0.12 0.16 -0.04 2.15 2.39 1zw0G1 MET 23 HB3 -0.00 -0.06 0.04 -0.04 2.03 1.97 1zw0G1 MET 23 HG2 0.00 -0.06 0.04 -0.04 2.63 2.58 1zw0G1 MET 23 HG3 0.01 0.19 0.08 -0.04 2.56 2.79 1zw0G1 MET 23 HE3 0.00 0.01 -0.08 -0.04 2.10 1.99 1zw0G1 ALA 24 H -0.01 0.60 -0.12 -0.55 8.40 8.32 1zw0G1 ALA 24 HA -0.03 -0.01 0.49 -0.75 4.34 4.04 1zw0G1 ALA 24 HB3 -0.04 0.02 0.12 -0.04 1.41 1.46 1zw0G1 LEU 25 H -0.02 0.62 -0.10 -0.55 8.37 8.32 1zw0G1 LEU 25 HA -0.04 0.00 0.56 -0.75 4.35 4.11 1zw0G1 LEU 25 HB2 -0.00 0.14 0.19 -0.04 1.64 1.93 1zw0G1 LEU 25 HB3 0.00 -0.07 0.04 -0.04 1.64 1.57 1zw0G1 LEU 25 HG -0.03 0.16 0.07 -0.04 1.64 1.80 1zw0G1 LEU 25 HD13 -0.00 -0.01 -0.03 -0.04 0.93 0.85 1zw0G1 LEU 25 HD23 -0.03 -0.03 0.02 -0.04 0.89 0.81 1zw0G1 THR 26 H -0.00 0.57 -0.09 -0.55 8.28 8.21 1zw0G1 THR 26 HA 0.01 -0.00 0.51 -0.75 4.39 4.15 1zw0G1 THR 26 HB 0.00 0.15 0.21 -0.04 4.32 4.64 1zw0G1 THR 26 HG23 0.01 -0.02 -0.04 -0.04 1.22 1.12 1zw0G1 LYS 27 H -0.01 0.52 -0.18 -0.55 8.42 8.19 1zw0G1 LYS 27 HA -0.00 -0.01 0.35 -0.75 4.32 3.91 1zw0G1 LYS 27 HB2 -0.01 0.05 0.13 -0.04 1.87 1.99 1zw0G1 LYS 27 HB3 -0.03 0.11 0.16 -0.04 1.79 1.99 1zw0G1 LYS 27 HG2 -0.02 -0.01 -0.18 -0.04 1.46 1.21 1zw0G1 LYS 27 HG3 -0.01 -0.04 0.05 -0.04 1.46 1.42 1zw0G1 LYS 27 HD2 -0.02 0.00 0.00 -0.04 1.69 1.64 1zw0G1 LYS 27 HD3 -0.03 0.01 -0.01 -0.04 1.68 1.61 1zw0G1 LYS 27 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.92 1zw0G1 LYS 27 HE3 -0.02 0.00 -0.02 -0.04 2.99 2.92 1zw0G1 LEU 28 H -0.04 0.56 -0.13 -0.55 8.37 8.22 1zw0G1 LEU 28 HA -0.06 -0.00 0.41 -0.75 4.35 3.94 1zw0G1 LEU 28 HB2 -0.14 0.04 0.16 -0.04 1.64 1.66 1zw0G1 LEU 28 HB3 -0.07 0.09 0.23 -0.04 1.64 1.85 1zw0G1 LEU 28 HG -0.10 -0.00 -0.13 -0.04 1.64 1.37 1zw0G1 LEU 28 HD13 -0.45 -0.01 0.04 -0.04 0.93 0.46 1zw0G1 LEU 28 HD23 -0.42 -0.01 0.01 -0.04 0.89 0.43 1zw0G1 LYS 29 H 0.02 0.53 -0.14 -0.55 8.42 8.27 1zw0G1 LYS 29 HA 0.09 0.01 0.47 -0.75 4.32 4.13 1zw0G1 LYS 30 H 0.02 0.73 -0.02 -0.55 8.42 8.59 1zw0G1 LYS 30 HA 0.02 -0.01 0.46 -0.75 4.32 4.04 1zw0G1 LYS 30 HB2 0.01 0.05 0.17 -0.04 1.87 2.06 1zw0G1 LYS 30 HB3 0.01 -0.05 0.06 -0.04 1.79 1.76 1zw0G1 LYS 30 HG2 0.01 -0.06 0.04 -0.04 1.46 1.41 1zw0G1 LYS 30 HG3 0.01 0.21 0.10 -0.04 1.46 1.75 1zw0G1 LYS 30 HD2 0.01 -0.01 -0.03 -0.04 1.69 1.61 1zw0G1 LYS 30 HD3 0.01 -0.02 0.01 -0.04 1.68 1.63 1zw0G1 LYS 30 HE2 0.01 -0.01 0.00 -0.04 2.99 2.95 1zw0G1 LYS 30 HE3 0.01 -0.00 0.01 -0.04 2.99 2.96 1zw0G1 ASP 31 H 0.01 0.70 -0.05 -0.55 8.40 8.51 1zw0G1 ASP 31 HA 0.02 -0.01 0.26 -0.75 4.63 4.14 1zw0G1 ASP 31 HB2 0.01 0.13 0.12 -0.04 2.71 2.93 1zw0G1 ASP 31 HB3 0.02 -0.05 0.03 -0.04 2.70 2.65 1zw0G1 MET 32 H 0.05 0.38 -0.24 -0.55 8.47 8.12 1zw0G1 MET 32 HA 0.07 -0.02 0.53 -0.75 4.52 4.35 1zw0G1 MET 32 HB2 0.12 0.00 0.32 -0.04 2.15 2.55 1zw0G1 MET 32 HB3 0.08 0.00 0.52 -0.04 2.03 2.59 1zw0G1 MET 32 HG2 0.12 0.00 -8.84 -0.04 2.63 -6.14 1zw0G1 MET 32 HG3 0.09 -0.02 -0.25 -0.04 2.56 2.33 1zw0G1 MET 32 HE3 0.13 0.01 -0.05 -0.04 2.10 2.15 1zw0G1 MET 33 H 0.03 0.44 -0.33 -0.55 8.47 8.07 1zw0G1 MET 33 HA 0.02 0.09 0.58 -0.75 4.52 4.47 1zw0G1 MET 33 HB2 0.02 0.07 0.16 -0.04 2.15 2.36 1zw0G1 MET 33 HB3 0.02 -0.09 0.08 -0.04 2.03 2.00 1zw0G1 MET 33 HG2 0.04 -0.03 -0.10 -0.04 2.63 2.50 1zw0G1 MET 33 HG3 0.03 0.01 -0.01 -0.04 2.56 2.55 1zw0G1 MET 33 HE3 0.02 -0.02 -0.04 -0.04 2.10 2.02 1zw0G1 TRP 44 HA -0.00 -0.05 0.22 -0.75 4.62 4.03 1zw0G1 TRP 44 HB2 -0.00 0.05 -0.11 -0.04 3.23 3.12 1zw0G1 TRP 44 HB3 -0.00 -0.03 0.05 -0.04 3.23 3.21 1zw0G1 TRP 44 HD1 -0.00 0.05 -0.00 -0.04 7.22 7.23 1zw0G1 TRP 44 HE1 -0.00 0.06 -0.01 -0.04 10.20 10.21 1zw0G1 TRP 44 HE3 -0.00 -0.09 0.06 -0.04 7.59 7.51 1zw0G1 TRP 44 HZ2 -0.00 0.03 0.01 -0.04 7.44 7.44 1zw0G1 TRP 44 HZ3 -0.00 -0.00 0.02 -0.04 7.13 7.10 1zw0G1 TRP 44 HH2 -0.00 0.02 0.01 -0.04 7.19 7.18 1zw0G1 GLN 45 H 0.06 0.29 0.11 -0.55 8.47 8.39 1zw0G1 GLN 45 HA 0.09 0.09 0.54 -0.75 4.36 4.33 1zw0G1 GLN 45 HB2 0.03 0.08 0.15 -0.04 2.15 2.37 1zw0G1 GLN 45 HB3 0.01 -0.03 0.07 -0.04 2.02 2.03 1zw0G1 GLN 45 HG2 0.03 -0.04 -0.08 -0.04 2.40 2.27 1zw0G1 GLN 45 HG3 0.04 0.03 0.04 -0.04 2.39 2.46 1zw0G1 GLN 45 HE21 -0.00 0.02 -0.00 -0.04 6.97 6.94 1zw0G1 GLN 45 HE22 0.01 0.02 0.01 -0.04 7.69 7.69 1zw0G1 ARG 46 H 0.04 0.16 -0.12 -0.55 8.46 7.98 1zw0G1 ARG 46 HA 0.03 0.10 0.46 -0.75 4.34 4.18 1zw0G1 GLU 47 H 0.11 0.12 -0.21 -0.55 8.60 8.07 1zw0G1 GLU 47 HA 0.06 0.05 0.27 -0.75 4.29 3.92 1zw0G1 GLU 47 HB2 0.20 0.12 0.11 -0.04 2.09 2.48 1zw0G1 GLU 47 HB3 0.10 0.02 0.01 -0.04 1.99 2.07 1zw0G1 GLU 47 HG2 0.19 0.05 0.03 -0.04 2.34 2.56 1zw0G1 GLU 47 HG3 0.10 -0.01 0.01 -0.04 2.34 2.39 1zw0G1 SER 48 H 0.11 0.64 -0.09 -0.55 8.46 8.58 1zw0G1 SER 48 HA 0.04 0.01 0.49 -0.75 4.49 4.27 1zw0G1 SER 48 HB2 0.10 0.00 0.17 -0.04 3.95 4.18 1zw0G1 SER 48 HB3 0.06 0.09 0.14 -0.04 3.93 4.17 1zw0G1 LYS 49 H 0.04 0.49 -0.19 -0.55 8.42 8.20 1zw0G1 LYS 49 HA 0.02 0.01 0.37 -0.75 4.32 3.96 1zw0G1 LYS 49 HB2 0.02 0.00 0.11 -0.04 1.87 1.96 1zw0G1 LYS 49 HB3 0.02 0.13 0.20 -0.04 1.79 2.10 1zw0G1 LYS 49 HG2 0.01 0.01 -0.15 -0.04 1.46 1.29 1zw0G1 LYS 49 HG3 0.01 0.00 -0.05 -0.04 1.46 1.38 1zw0G1 LYS 49 HD2 0.01 0.00 0.00 -0.04 1.69 1.66 1zw0G1 LYS 49 HD3 0.00 0.00 -0.02 -0.04 1.68 1.62 1zw0G1 LYS 49 HE2 0.00 0.01 -0.01 -0.04 2.99 2.95 1zw0G1 LYS 49 HE3 -0.00 -0.01 -0.02 -0.04 2.99 2.92 1zw0G1 ALA 50 H 0.02 0.56 -0.09 -0.55 8.40 8.35 1zw0G1 ALA 50 HA 0.00 0.01 0.50 -0.75 4.34 4.11 1zw0G1 ALA 50 HB3 0.01 0.02 0.10 -0.04 1.41 1.50 1zw0G1 LEU 51 H 0.01 0.64 -0.10 -0.55 8.37 8.38 1zw0G1 LEU 51 HA -0.01 -0.01 0.45 -0.75 4.35 4.03 1zw0G1 LEU 51 HB2 0.00 0.14 0.18 -0.04 1.64 1.92 1zw0G1 LEU 51 HB3 -0.01 -0.06 0.03 -0.04 1.64 1.56 1zw0G1 LEU 51 HG 0.01 0.10 0.07 -0.04 1.64 1.78 1zw0G1 LEU 51 HD13 -0.01 -0.01 -0.03 -0.04 0.93 0.84 1zw0G1 LEU 51 HD23 -0.01 -0.02 0.01 -0.04 0.89 0.83 1zw0G1 GLU 52 H 0.00 0.68 -0.01 -0.55 8.60 8.73 1zw0G1 GLU 52 HA -0.01 -0.00 0.52 -0.75 4.29 4.05 1zw0G1 GLU 52 HB2 0.01 0.07 0.18 -0.04 2.09 2.31 1zw0G1 GLU 52 HB3 0.01 -0.04 0.02 -0.04 1.99 1.93 1zw0G1 GLU 52 HG2 0.01 0.00 0.05 -0.04 2.34 2.36 1zw0G1 GLU 52 HG3 0.01 0.00 0.07 -0.04 2.34 2.38 1zw0G1 SER 53 H -0.01 0.60 -0.20 -0.55 8.46 8.32 1zw0G1 SER 53 HA -0.02 0.02 0.53 -0.75 4.49 4.27 1zw0G1 SER 53 HB2 -0.01 0.12 0.15 -0.04 3.95 4.17 1zw0G1 SER 53 HB3 -0.02 -0.07 -0.02 -0.04 3.93 3.78 1zw0G1 ALA 54 H -0.02 0.64 0.01 -0.55 8.40 8.49 1zw0G1 ALA 54 HA -0.02 -0.00 0.70 -0.75 4.34 4.26 1zw0G1 ALA 54 HB3 -0.02 0.02 0.15 -0.04 1.41 1.51 1zw0G1 ILE 55 H -0.05 0.65 -0.17 -0.55 8.25 8.14 1zw0G1 ILE 55 HA -0.18 -0.03 0.39 -0.75 4.18 3.61 1zw0G1 ILE 55 HB -0.06 0.15 0.22 -0.04 1.89 2.16 1zw0G1 ILE 55 HG12 -0.09 -0.08 0.07 -0.04 1.49 1.35 1zw0G1 ILE 55 HG13 -0.06 0.16 0.10 -0.04 1.21 1.38 1zw0G1 ILE 55 HG23 -0.21 -0.02 -0.10 -0.04 0.93 0.57 1zw0G1 ILE 55 HD13 -0.02 -0.02 -0.02 -0.04 0.88 0.79 1zw0G1 ALA 56 H -0.04 0.54 -0.09 -0.55 8.40 8.26 1zw0G1 ALA 56 HA 0.05 -0.00 0.45 -0.75 4.34 4.08 1zw0G1 ALA 56 HB3 0.00 0.03 0.13 -0.04 1.41 1.53 1zw0G1 ILE 57 H -0.03 0.52 -0.13 -0.55 8.25 8.06 1zw0G1 ILE 57 HA 0.06 0.01 0.55 -0.75 4.18 4.05 1zw0G1 ILE 57 HB -0.01 0.10 0.19 -0.04 1.89 2.13 1zw0G1 ILE 57 HG12 -0.03 0.31 0.15 -0.04 1.49 1.88 1zw0G1 ILE 57 HG13 -0.01 -0.06 0.04 -0.04 1.21 1.14 1zw0G1 ILE 57 HG23 0.05 -0.02 -0.05 -0.04 0.93 0.86 1zw0G1 ILE 57 HD13 -0.05 -0.02 -0.01 -0.04 0.88 0.75 1zw0G1 ILE 58 H -0.06 0.66 -0.07 -0.55 8.25 8.23 1zw0G1 ILE 58 HA -0.00 -0.02 0.42 -0.75 4.18 3.82 1zw0G1 ILE 58 HB -0.22 0.20 0.20 -0.04 1.89 2.03 1zw0G1 ILE 58 HG12 -0.04 -0.07 0.04 -0.04 1.49 1.38 1zw0G1 ILE 58 HG13 -0.05 0.14 0.07 -0.04 1.21 1.33 1zw0G1 ILE 58 HG23 -0.04 -0.03 -0.11 -0.04 0.93 0.71 1zw0G1 ILE 58 HD13 -0.07 -0.03 -0.06 -0.04 0.88 0.68 1zw0G1 HIS 59 H -0.14 0.58 -0.13 -0.55 8.41 8.17 1zw0G1 HIS 59 HA 0.03 -0.06 0.39 -0.75 4.63 4.23 1zw0G1 HIS 59 HB2 0.05 0.12 0.13 -0.04 3.26 3.52 1zw0G1 HIS 59 HB3 0.04 0.09 -0.05 -0.04 3.20 3.25 1zw0G1 HIS 59 HD2 0.01 -0.05 -0.10 -0.04 6.97 6.78 1zw0G1 HIS 59 HE1 0.01 -0.04 -0.08 -0.04 7.75 7.59 1zw0G1 TYR 60 H 0.23 0.53 -0.11 -0.55 8.29 8.39 1zw0G1 TYR 60 HA 0.04 0.06 0.40 -0.75 4.56 4.31 1zw0G1 TYR 60 HB2 0.03 0.07 0.15 -0.04 3.06 3.26 1zw0G1 TYR 60 HB3 0.02 0.08 0.15 -0.04 2.98 3.18 1zw0G1 TYR 60 HD2 0.02 0.02 -0.01 -0.04 7.15 7.13 1zw0G1 TYR 60 HE2 0.01 -0.03 -0.01 -0.04 6.85 6.78 1zw0G1 VAL 61 H 0.11 0.55 -0.12 -0.55 8.24 8.23 1zw0G1 VAL 61 HA -0.06 0.01 0.50 -0.75 4.13 3.83 1zw0G1 VAL 61 HB 0.03 0.08 0.17 -0.04 2.12 2.36 1zw0G1 VAL 61 HG13 -0.00 -0.03 -0.04 -0.04 0.97 0.86 1zw0G1 VAL 61 HG23 0.06 0.02 0.03 -0.04 0.95 1.02 1zw0G1 ALA 62 H 0.05 0.50 -0.11 -0.55 8.40 8.28 1zw0G1 ALA 62 HA 0.00 0.01 0.43 -0.75 4.34 4.03 1zw0G1 ALA 62 HB3 0.06 -0.01 0.11 -0.04 1.41 1.53 1zw0G1 GLY 63 H 0.02 0.63 -0.17 -0.55 8.43 8.36 1zw0G1 GLY 63 HA2 -0.05 0.07 0.32 -0.51 4.01 3.84 1zw0G1 GLY 63 HA3 -0.04 -0.00 0.27 -0.51 4.01 3.73 1zw0G1 ASP 64 H 0.02 -0.10 -1.11 -0.55 8.40 6.66 1zw0G1 ASP 64 HA -0.01 0.00 0.32 -0.75 4.63 4.19 1zw0G1 ASP 64 HB2 0.02 -0.00 -0.05 -0.04 2.71 2.64 1zw0G1 ASP 64 HB3 -0.03 -0.16 0.06 -0.04 2.70 2.53 1zw0G1 LEU 65 H -0.05 0.03 0.03 -0.55 8.37 7.84 1zw0G1 LEU 65 HA -0.07 0.01 0.17 -0.75 4.35 3.71 1zw0G1 LEU 65 HB2 -0.14 0.23 0.09 -0.04 1.64 1.78 1zw0G1 LEU 65 HB3 -0.15 -0.01 0.04 -0.04 1.64 1.48 1zw0G1 LEU 65 HG -0.41 0.02 -0.38 -0.04 1.64 0.83 1zw0G1 LEU 65 HD13 -0.79 0.00 -0.05 -0.04 0.93 0.05 1zw0G1 LEU 65 HD23 -0.15 -0.02 -0.02 -0.04 0.89 0.66