============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. PHE 4 1.000 -5.253 8.131 0.887 -99.200 -91.000 TYR 8 0.840 -0.150 0.067 -13.717 -99.200 -91.000 TYR 10 0.840 7.574 -1.570 -8.543 -99.200 -91.000 PHE 20 1.000 -0.768 -4.802 -1.073 -99.200 -91.000 HIS 21 0.900 -4.763 -7.191 -9.274 -99.200 -91.000 PHE 26 1.000 -2.113 1.902 0.504 -99.200 -91.000 TRP 36 1.040 11.390 1.621 2.526 -99.200 -91.000 TRP6 36 1.020 13.008 0.420 3.732 -99.200 -91.000 TRP 37 1.040 4.394 6.615 4.077 -99.200 -91.000 TRP6 37 1.020 3.322 8.205 2.722 -99.200 -91.000 TYR 49 0.840 8.629 -2.697 5.302 -99.200 -91.000 TYR 54 0.840 5.211 6.551 -7.396 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zbjA17 VAL 1 HA -0.13 0.02 0.15 -0.75 4.13 3.41 1zbjA17 VAL 1 HB -0.06 -0.02 0.02 -0.04 2.12 2.02 1zbjA17 VAL 1 HG13 -0.06 0.00 0.09 -0.04 0.97 0.97 1zbjA17 VAL 1 HG23 -0.04 0.00 0.03 -0.04 0.95 0.90 1zbjA17 THR 2 H -0.11 0.25 -0.00 -0.55 8.28 7.87 1zbjA17 THR 2 HA -0.18 0.16 0.92 -0.75 4.39 4.54 1zbjA17 THR 2 HB -0.05 -0.02 0.22 -0.04 4.32 4.43 1zbjA17 THR 2 HG23 -0.02 -0.01 0.06 -0.04 1.22 1.21 1zbjA17 LEU 3 H -0.56 0.32 -0.14 -0.55 8.37 7.44 1zbjA17 LEU 3 HA -0.09 0.11 0.57 -0.75 4.35 4.18 1zbjA17 LEU 3 HB2 -0.10 0.06 -0.40 -0.04 1.64 1.17 1zbjA17 LEU 3 HB3 -0.11 -0.03 -0.05 -0.04 1.64 1.41 1zbjA17 LEU 3 HG 0.01 -0.02 0.19 -0.04 1.64 1.78 1zbjA17 LEU 3 HD13 -0.01 -0.00 0.01 -0.04 0.93 0.88 1zbjA17 LEU 3 HD23 0.01 -0.01 -0.12 -0.04 0.89 0.73 1zbjA17 PHE 4 H 0.14 0.20 0.22 -0.55 8.34 8.34 1zbjA17 PHE 4 HA -0.01 0.26 1.02 -0.75 4.62 5.13 1zbjA17 PHE 4 HB2 -0.08 -0.06 0.10 -0.04 3.15 3.07 1zbjA17 PHE 4 HB3 -0.15 0.04 0.03 -0.04 3.06 2.94 1zbjA17 PHE 4 HD2 -0.05 0.05 -0.13 -0.04 7.28 7.11 1zbjA17 PHE 4 HE2 -0.07 -0.01 -0.08 -0.04 7.38 7.18 1zbjA17 PHE 4 HZ -0.08 0.04 -0.03 -0.04 7.32 7.21 1zbjA17 VAL 5 H 0.12 0.27 0.15 -0.55 8.24 8.24 1zbjA17 VAL 5 HA 0.11 0.14 0.52 -0.75 4.13 4.14 1zbjA17 VAL 5 HB 0.05 0.01 0.06 -0.04 2.12 2.20 1zbjA17 VAL 5 HG13 0.07 0.01 -0.11 -0.04 0.97 0.90 1zbjA17 VAL 5 HG23 0.05 0.03 0.03 -0.04 0.95 1.02 1zbjA17 ALA 6 H 0.10 0.12 0.16 -0.55 8.40 8.23 1zbjA17 ALA 6 HA 0.13 0.17 0.76 -0.75 4.34 4.64 1zbjA17 ALA 6 HB3 0.13 -0.03 -0.00 -0.04 1.41 1.47 1zbjA17 LEU 7 H 0.11 0.19 0.09 -0.55 8.37 8.21 1zbjA17 LEU 7 HA 0.06 0.10 0.51 -0.75 4.35 4.26 1zbjA17 LEU 7 HB2 0.11 0.08 0.06 -0.04 1.64 1.85 1zbjA17 LEU 7 HB3 0.15 -0.01 0.20 -0.04 1.64 1.93 1zbjA17 LEU 7 HG 0.27 -0.02 -0.28 -0.04 1.64 1.57 1zbjA17 LEU 7 HD13 0.11 -0.01 -0.02 -0.04 0.93 0.98 1zbjA17 LEU 7 HD23 0.10 0.03 0.02 -0.04 0.89 0.99 1zbjA17 TYR 8 H 0.20 0.22 0.11 -0.55 8.29 8.27 1zbjA17 TYR 8 HA 0.03 0.12 0.67 -0.75 4.56 4.63 1zbjA17 TYR 8 HB2 -0.00 -0.05 -0.12 -0.04 3.06 2.85 1zbjA17 TYR 8 HB3 -0.01 0.11 -0.10 -0.04 2.98 2.94 1zbjA17 TYR 8 HD2 -0.04 -0.01 -0.04 -0.04 7.15 7.02 1zbjA17 TYR 8 HE2 -0.04 -0.02 0.01 -0.04 6.85 6.77 1zbjA17 ASP 9 H 0.18 0.14 0.08 -0.55 8.40 8.26 1zbjA17 ASP 9 HA 0.21 0.18 0.72 -0.75 4.63 4.99 1zbjA17 ASP 9 HB2 0.13 0.07 -0.18 -0.04 2.71 2.70 1zbjA17 ASP 9 HB3 0.16 -0.12 -0.48 -0.04 2.70 2.21 1zbjA17 TYR 10 H 0.27 0.13 0.11 -0.55 8.29 8.26 1zbjA17 TYR 10 HA 0.06 0.17 0.93 -0.75 4.56 4.96 1zbjA17 TYR 10 HB2 0.10 -0.04 -0.04 -0.04 3.06 3.04 1zbjA17 TYR 10 HB3 0.08 0.05 -0.03 -0.04 2.98 3.03 1zbjA17 TYR 10 HD2 0.05 0.08 -0.12 -0.04 7.15 7.11 1zbjA17 TYR 10 HE2 0.00 -0.00 -0.00 -0.04 6.85 6.80 1zbjA17 GLU 11 H -0.04 0.15 0.11 -0.55 8.60 8.27 1zbjA17 GLU 11 HA 0.07 0.08 0.56 -0.75 4.29 4.25 1zbjA17 GLU 11 HB2 -0.02 -0.01 0.11 -0.04 2.09 2.14 1zbjA17 GLU 11 HB3 0.02 0.00 -0.03 -0.04 1.99 1.95 1zbjA17 GLU 11 HG2 0.01 0.01 -0.03 -0.04 2.34 2.28 1zbjA17 GLU 11 HG3 0.02 0.01 0.06 -0.04 2.34 2.40 1zbjA17 ALA 12 H 0.06 0.26 0.15 -0.55 8.40 8.32 1zbjA17 ALA 12 HA 0.07 0.08 0.73 -0.75 4.34 4.46 1zbjA17 ALA 12 HB3 0.06 0.12 -0.17 -0.04 1.41 1.37 1zbjA17 ARG 13 H 0.02 0.11 0.16 -0.55 8.46 8.20 1zbjA17 ARG 13 HA 0.01 0.27 1.00 -0.75 4.34 4.86 1zbjA17 ARG 13 HB2 0.01 -0.03 0.00 -0.04 1.90 1.85 1zbjA17 ARG 13 HB3 0.01 -0.01 0.03 -0.04 1.80 1.78 1zbjA17 ARG 13 HG2 0.00 -0.02 0.08 -0.04 1.67 1.69 1zbjA17 ARG 13 HG3 0.00 0.05 0.18 -0.04 1.67 1.86 1zbjA17 ARG 13 HD2 0.00 0.03 0.01 -0.04 3.22 3.22 1zbjA17 ARG 13 HD3 0.01 -0.02 -0.02 -0.04 3.22 3.14 1zbjA17 THR 14 H 0.00 -0.02 0.05 -0.55 8.28 7.76 1zbjA17 THR 14 HA -0.02 0.18 0.68 -0.75 4.39 4.48 1zbjA17 THR 14 HB -0.04 -0.19 0.20 -0.04 4.32 4.25 1zbjA17 THR 14 HG23 -0.01 0.01 0.04 -0.04 1.22 1.22 1zbjA17 GLU 15 H -0.04 0.09 0.18 -0.55 8.60 8.29 1zbjA17 GLU 15 HA -0.04 0.27 0.70 -0.75 4.29 4.47 1zbjA17 GLU 15 HB2 -0.05 0.00 -0.01 -0.04 2.09 1.99 1zbjA17 GLU 15 HB3 -0.04 0.05 0.09 -0.04 1.99 2.04 1zbjA17 GLU 15 HG2 -0.03 0.01 -0.10 -0.04 2.34 2.19 1zbjA17 GLU 15 HG3 -0.03 -0.03 0.07 -0.04 2.34 2.31 1zbjA17 ASP 16 H -0.08 -0.06 -0.01 -0.55 8.40 7.70 1zbjA17 ASP 16 HA -0.20 0.10 0.43 -0.75 4.63 4.22 1zbjA17 ASP 16 HB2 -0.13 -0.06 0.14 -0.04 2.71 2.62 1zbjA17 ASP 16 HB3 -0.15 0.02 0.06 -0.04 2.70 2.58 1zbjA17 ASP 17 H -0.07 0.10 -0.15 -0.55 8.40 7.74 1zbjA17 ASP 17 HA -0.01 0.12 0.86 -0.75 4.63 4.85 1zbjA17 ASP 17 HB2 0.03 0.16 -0.10 -0.04 2.71 2.77 1zbjA17 ASP 17 HB3 0.03 -0.07 0.10 -0.04 2.70 2.72 1zbjA17 LEU 18 H 0.03 0.04 0.05 -0.55 8.37 7.95 1zbjA17 LEU 18 HA -0.00 0.30 0.81 -0.75 4.35 4.71 1zbjA17 LEU 18 HB2 -0.09 0.04 -0.01 -0.04 1.64 1.53 1zbjA17 LEU 18 HB3 -0.04 0.07 0.07 -0.04 1.64 1.69 1zbjA17 LEU 18 HG -0.03 -0.12 -0.10 -0.04 1.64 1.35 1zbjA17 LEU 18 HD13 -0.12 0.02 -0.18 -0.04 0.93 0.61 1zbjA17 LEU 18 HD23 -0.05 0.02 -0.07 -0.04 0.89 0.75 1zbjA17 SER 19 H -0.01 0.19 0.16 -0.55 8.46 8.25 1zbjA17 SER 19 HA 0.12 0.37 1.02 -0.75 4.49 5.25 1zbjA17 SER 19 HB2 0.04 0.08 0.03 -0.04 3.95 4.06 1zbjA17 SER 19 HB3 0.06 -0.08 0.16 -0.04 3.93 4.03 1zbjA17 PHE 20 H 0.30 0.10 0.11 -0.55 8.34 8.29 1zbjA17 PHE 20 HA 0.07 0.17 0.55 -0.75 4.62 4.65 1zbjA17 PHE 20 HB2 0.10 -0.01 0.08 -0.04 3.15 3.27 1zbjA17 PHE 20 HB3 0.10 -0.02 0.01 -0.04 3.06 3.12 1zbjA17 PHE 20 HD2 0.05 -0.01 -0.03 -0.04 7.28 7.25 1zbjA17 PHE 20 HE2 -0.04 -0.08 -0.03 -0.04 7.38 7.20 1zbjA17 PHE 20 HZ -0.10 0.28 0.01 -0.04 7.32 7.46 1zbjA17 HIS 21 H 0.53 0.25 0.10 -0.55 8.41 8.75 1zbjA17 HIS 21 HA 0.12 0.05 0.58 -0.75 4.63 4.62 1zbjA17 HIS 21 HB2 0.07 0.06 -0.33 -0.04 3.26 3.02 1zbjA17 HIS 21 HB3 0.08 -0.00 -0.05 -0.04 3.20 3.19 1zbjA17 HIS 21 HD2 0.02 -0.00 -0.03 -0.04 6.97 6.92 1zbjA17 HIS 21 HE1 -0.01 -0.01 -0.00 -0.04 7.75 7.68 1zbjA17 LYS 22 H 0.23 0.11 0.05 -0.55 8.42 8.26 1zbjA17 LYS 22 HA 0.15 0.03 0.45 -0.75 4.32 4.20 1zbjA17 LYS 22 HB2 0.03 0.21 0.04 -0.04 1.87 2.11 1zbjA17 LYS 22 HB3 0.02 -0.07 -0.30 -0.04 1.79 1.40 1zbjA17 LYS 22 HG2 0.08 -0.13 0.07 -0.04 1.46 1.44 1zbjA17 LYS 22 HG3 0.06 0.03 -0.12 -0.04 1.46 1.39 1zbjA17 LYS 22 HD2 -0.30 0.39 0.06 -0.04 1.69 1.80 1zbjA17 LYS 22 HD3 -0.37 -0.15 0.06 -0.04 1.68 1.18 1zbjA17 LYS 22 HE2 -0.17 0.04 0.03 -0.04 2.99 2.84 1zbjA17 LYS 22 HE3 -0.38 -0.01 0.04 -0.04 2.99 2.59 1zbjA17 GLY 23 H 0.08 0.16 0.22 -0.55 8.43 8.34 1zbjA17 GLY 23 HA2 0.04 0.03 0.38 -0.51 4.01 3.94 1zbjA17 GLY 23 HA3 0.03 0.15 0.64 -0.51 4.01 4.31 1zbjA17 GLU 24 H 0.10 -0.00 -0.18 -0.55 8.60 7.97 1zbjA17 GLU 24 HA 0.05 0.21 0.81 -0.75 4.29 4.61 1zbjA17 GLU 24 HB2 0.15 0.19 0.05 -0.04 2.09 2.44 1zbjA17 GLU 24 HB3 0.11 0.01 0.19 -0.04 1.99 2.26 1zbjA17 GLU 24 HG2 0.05 -0.03 0.07 -0.04 2.34 2.39 1zbjA17 GLU 24 HG3 0.05 0.08 -0.12 -0.04 2.34 2.30 1zbjA17 LYS 25 H 0.07 0.04 0.21 -0.55 8.42 8.19 1zbjA17 LYS 25 HA 0.11 0.28 0.95 -0.75 4.32 4.91 1zbjA17 LYS 25 HB2 0.06 0.05 0.05 -0.04 1.87 1.99 1zbjA17 LYS 25 HB3 0.05 0.09 0.03 -0.04 1.79 1.92 1zbjA17 LYS 25 HG2 0.04 0.07 0.04 -0.04 1.46 1.57 1zbjA17 LYS 25 HG3 0.05 -0.13 0.19 -0.04 1.46 1.52 1zbjA17 LYS 25 HD2 0.02 -0.20 0.04 -0.04 1.69 1.52 1zbjA17 LYS 25 HD3 0.03 0.06 -0.01 -0.04 1.68 1.72 1zbjA17 LYS 25 HE2 0.02 0.08 -0.01 -0.04 2.99 3.04 1zbjA17 LYS 25 HE3 0.02 0.04 -0.02 -0.04 2.99 2.99 1zbjA17 PHE 26 H 0.22 0.17 0.23 -0.55 8.34 8.41 1zbjA17 PHE 26 HA 0.03 0.25 1.02 -0.75 4.62 5.17 1zbjA17 PHE 26 HB2 0.08 0.19 -0.06 -0.04 3.15 3.33 1zbjA17 PHE 26 HB3 0.20 -0.10 0.10 -0.04 3.06 3.22 1zbjA17 PHE 26 HD2 -0.02 -0.02 -0.27 -0.04 7.28 6.93 1zbjA17 PHE 26 HE2 -0.12 0.06 0.00 -0.04 7.38 7.28 1zbjA17 PHE 26 HZ -0.05 0.05 -0.02 -0.04 7.32 7.26 1zbjA17 GLN 27 H -0.05 0.41 0.22 -0.55 8.47 8.51 1zbjA17 GLN 27 HA 0.14 0.18 0.94 -0.75 4.36 4.86 1zbjA17 GLN 27 HB2 0.02 -0.09 0.01 -0.04 2.15 2.04 1zbjA17 GLN 27 HB3 0.04 0.09 -0.03 -0.04 2.02 2.08 1zbjA17 GLN 27 HG2 0.03 -0.05 -0.24 -0.04 2.40 2.09 1zbjA17 GLN 27 HG3 0.01 -0.11 -0.44 -0.04 2.39 1.80 1zbjA17 GLN 27 HE21 0.01 -0.07 -0.29 -0.04 6.97 6.58 1zbjA17 GLN 27 HE22 0.02 0.05 -0.09 -0.04 7.69 7.63 1zbjA17 ILE 28 H 0.15 0.18 0.10 -0.55 8.25 8.12 1zbjA17 ILE 28 HA 0.03 0.03 0.40 -0.75 4.18 3.89 1zbjA17 ILE 28 HB 0.19 0.02 0.05 -0.04 1.89 2.11 1zbjA17 ILE 28 HG12 -0.18 0.02 -0.19 -0.04 1.49 1.10 1zbjA17 ILE 28 HG13 -0.28 -0.01 -0.04 -0.04 1.21 0.84 1zbjA17 ILE 28 HG23 0.02 0.02 -0.06 -0.04 0.93 0.87 1zbjA17 ILE 28 HD13 -0.05 0.02 -0.05 -0.04 0.88 0.76 1zbjA17 LEU 29 H -0.12 0.10 0.03 -0.55 8.37 7.83 1zbjA17 LEU 29 HA -0.04 0.19 0.70 -0.75 4.35 4.45 1zbjA17 LEU 29 HB2 -0.00 0.10 -0.28 -0.04 1.64 1.42 1zbjA17 LEU 29 HB3 -0.02 -0.17 0.11 -0.04 1.64 1.52 1zbjA17 LEU 29 HG -0.01 -0.01 -0.05 -0.04 1.64 1.54 1zbjA17 LEU 29 HD13 0.00 0.05 -0.01 -0.04 0.93 0.93 1zbjA17 LEU 29 HD23 0.02 -0.02 -0.05 -0.04 0.89 0.79 1zbjA17 ASN 30 H -0.10 0.10 0.20 -0.55 8.53 8.17 1zbjA17 ASN 30 HA -0.07 0.20 0.81 -0.75 4.76 4.94 1zbjA17 ASN 30 HB2 0.02 0.01 0.13 -0.04 2.88 3.00 1zbjA17 ASN 30 HB3 0.04 -0.13 0.28 -0.04 2.79 2.94 1zbjA17 ASN 30 HD21 0.04 0.02 0.00 -0.04 7.03 7.05 1zbjA17 ASN 30 HD22 0.07 0.01 0.01 -0.04 7.74 7.79 1zbjA17 SER 31 H -0.13 0.22 -0.01 -0.55 8.46 7.99 1zbjA17 SER 31 HA -0.46 0.03 0.42 -0.75 4.49 3.73 1zbjA17 SER 31 HB2 -0.72 -0.06 -0.46 -0.04 3.95 2.66 1zbjA17 SER 31 HB3 -0.34 0.05 0.10 -0.04 3.93 3.69 1zbjA17 SER 32 H 0.34 0.02 -0.09 -0.55 8.46 8.18 1zbjA17 SER 32 HA 0.07 0.31 1.03 -0.75 4.49 5.13 1zbjA17 SER 32 HB2 0.08 -0.07 0.05 -0.04 3.95 3.97 1zbjA17 SER 32 HB3 0.07 -0.15 0.18 -0.04 3.93 3.99 1zbjA17 GLU 33 H 0.10 0.02 0.07 -0.55 8.60 8.25 1zbjA17 GLU 33 HA 0.04 0.20 0.58 -0.75 4.29 4.36 1zbjA17 GLU 33 HB2 0.01 -0.05 0.18 -0.04 2.09 2.19 1zbjA17 GLU 33 HB3 -0.04 -0.02 0.19 -0.04 1.99 2.08 1zbjA17 GLU 33 HG2 0.00 0.05 0.03 -0.04 2.34 2.38 1zbjA17 GLU 33 HG3 -0.01 -0.01 0.03 -0.04 2.34 2.31 1zbjA17 GLY 34 H -0.06 0.10 -0.00 -0.55 8.43 7.92 1zbjA17 GLY 34 HA2 -0.42 -0.01 0.28 -0.51 4.01 3.35 1zbjA17 GLY 34 HA3 -0.24 0.17 0.38 -0.51 4.01 3.81 1zbjA17 ASP 35 H -0.57 0.15 -0.15 -0.55 8.40 7.28 1zbjA17 ASP 35 HA -0.31 0.11 0.37 -0.75 4.63 4.04 1zbjA17 ASP 35 HB2 -0.28 0.16 -0.23 -0.04 2.71 2.32 1zbjA17 ASP 35 HB3 -0.33 -0.26 0.12 -0.04 2.70 2.19 1zbjA17 TRP 36 H -0.07 0.19 0.09 -0.55 7.97 7.63 1zbjA17 TRP 36 HA -0.15 0.22 0.93 -0.75 4.62 4.86 1zbjA17 TRP 36 HB2 -0.10 -0.03 0.06 -0.04 3.23 3.12 1zbjA17 TRP 36 HB3 -0.31 0.06 -0.06 -0.04 3.23 2.87 1zbjA17 TRP 36 HD1 -0.09 0.20 -0.19 -0.04 7.22 7.10 1zbjA17 TRP 36 HE1 -0.01 0.02 -0.08 -0.04 10.20 10.08 1zbjA17 TRP 36 HE3 0.19 -0.01 -0.04 -0.04 7.59 7.69 1zbjA17 TRP 36 HZ2 0.04 0.01 -0.03 -0.04 7.44 7.41 1zbjA17 TRP 36 HZ3 0.15 0.00 -0.02 -0.04 7.13 7.22 1zbjA17 TRP 36 HH2 0.06 0.00 -0.02 -0.04 7.19 7.19 1zbjA17 TRP 37 H 0.18 0.36 0.22 -0.55 7.97 8.18 1zbjA17 TRP 37 HA -0.02 0.12 1.00 -0.75 4.62 4.97 1zbjA17 TRP 37 HB2 -0.02 -0.13 0.15 -0.04 3.23 3.19 1zbjA17 TRP 37 HB3 0.01 0.16 0.13 -0.04 3.23 3.48 1zbjA17 TRP 37 HD1 -0.01 0.16 -0.08 -0.04 7.22 7.24 1zbjA17 TRP 37 HE1 -0.04 -0.27 -0.22 -0.04 10.20 9.62 1zbjA17 TRP 37 HE3 -0.18 -0.03 -0.01 -0.04 7.59 7.34 1zbjA17 TRP 37 HZ2 -0.07 0.10 -0.17 -0.04 7.44 7.25 1zbjA17 TRP 37 HZ3 -0.24 0.11 0.00 -0.04 7.13 6.96 1zbjA17 TRP 37 HH2 -0.13 0.04 -0.04 -0.04 7.19 7.02 1zbjA17 GLU 38 H 0.11 0.03 0.25 -0.55 8.60 8.43 1zbjA17 GLU 38 HA 0.01 0.22 0.64 -0.75 4.29 4.40 1zbjA17 GLU 38 HB2 0.02 -0.12 0.14 -0.04 2.09 2.09 1zbjA17 GLU 38 HB3 0.03 -0.01 0.08 -0.04 1.99 2.05 1zbjA17 GLU 38 HG2 -0.01 0.07 -0.04 -0.04 2.34 2.31 1zbjA17 GLU 38 HG3 0.01 -0.04 0.01 -0.04 2.34 2.28 1zbjA17 ALA 39 H 0.03 0.13 0.17 -0.55 8.40 8.18 1zbjA17 ALA 39 HA -0.50 0.15 0.82 -0.75 4.34 4.05 1zbjA17 ALA 39 HB3 -0.45 0.01 0.05 -0.04 1.41 0.99 1zbjA17 ARG 40 H -0.23 0.26 0.19 -0.55 8.46 8.13 1zbjA17 ARG 40 HA 0.01 0.29 0.95 -0.75 4.34 4.84 1zbjA17 ARG 40 HB2 -0.01 -0.02 -0.03 -0.04 1.90 1.80 1zbjA17 ARG 40 HB3 -0.02 -0.01 -0.04 -0.04 1.80 1.69 1zbjA17 ARG 40 HG2 0.01 0.04 -0.10 -0.04 1.67 1.58 1zbjA17 ARG 40 HG3 0.02 -0.01 -0.03 -0.04 1.67 1.60 1zbjA17 ARG 40 HD2 0.02 -0.06 -0.10 -0.04 3.22 3.04 1zbjA17 ARG 40 HD3 0.01 0.02 -0.08 -0.04 3.22 3.13 1zbjA17 SER 41 H 0.03 0.24 0.20 -0.55 8.46 8.38 1zbjA17 SER 41 HA 0.01 0.25 0.87 -0.75 4.49 4.86 1zbjA17 SER 41 HB2 0.14 0.13 0.01 -0.04 3.95 4.19 1zbjA17 SER 41 HB3 0.06 -0.36 0.10 -0.04 3.93 3.69 1zbjA17 LEU 42 H 0.02 0.19 0.12 -0.55 8.37 8.16 1zbjA17 LEU 42 HA 0.01 0.23 0.65 -0.75 4.35 4.49 1zbjA17 LEU 42 HB2 0.01 0.00 0.01 -0.04 1.64 1.62 1zbjA17 LEU 42 HB3 0.01 0.00 0.04 -0.04 1.64 1.65 1zbjA17 LEU 42 HG 0.01 0.05 0.12 -0.04 1.64 1.77 1zbjA17 LEU 42 HD13 0.01 0.01 0.01 -0.04 0.93 0.92 1zbjA17 LEU 42 HD23 0.01 0.00 -0.01 -0.04 0.89 0.85 1zbjA17 THR 43 H 0.02 -0.13 -0.16 -0.55 8.28 7.47 1zbjA17 THR 43 HA 0.01 0.23 0.68 -0.75 4.39 4.55 1zbjA17 THR 43 HB 0.02 -0.06 0.09 -0.04 4.32 4.34 1zbjA17 THR 43 HG23 0.00 0.03 0.00 -0.04 1.22 1.22 1zbjA17 THR 44 H 0.01 -0.13 -0.02 -0.55 8.28 7.60 1zbjA17 THR 44 HA -0.02 0.26 0.79 -0.75 4.39 4.68 1zbjA17 THR 44 HB -0.05 -0.16 0.13 -0.04 4.32 4.21 1zbjA17 THR 44 HG23 -0.06 0.03 -0.01 -0.04 1.22 1.15 1zbjA17 GLY 45 H 0.01 -0.10 0.14 -0.55 8.43 7.93 1zbjA17 GLY 45 HA2 0.01 0.18 0.38 -0.51 4.01 4.06 1zbjA17 GLY 45 HA3 -0.00 0.22 0.76 -0.51 4.01 4.48 1zbjA17 GLU 46 H -0.02 -0.07 0.14 -0.55 8.60 8.11 1zbjA17 GLU 46 HA -0.01 0.25 1.01 -0.75 4.29 4.79 1zbjA17 GLU 46 HB2 -0.11 -0.09 0.02 -0.04 2.09 1.87 1zbjA17 GLU 46 HB3 -0.10 0.06 -0.08 -0.04 1.99 1.83 1zbjA17 GLU 46 HG2 -0.06 0.01 -0.05 -0.04 2.34 2.20 1zbjA17 GLU 46 HG3 -0.03 0.06 0.02 -0.04 2.34 2.34 1zbjA17 THR 47 H 0.03 0.20 0.21 -0.55 8.28 8.17 1zbjA17 THR 47 HA 0.16 0.59 1.14 -0.75 4.39 5.53 1zbjA17 THR 47 HB 0.06 -0.01 -0.08 -0.04 4.32 4.24 1zbjA17 THR 47 HG23 0.08 0.00 -0.00 -0.04 1.22 1.26 1zbjA17 GLY 48 H 0.26 0.25 0.31 -0.55 8.43 8.70 1zbjA17 GLY 48 HA2 0.16 0.24 0.89 -0.51 4.01 4.78 1zbjA17 GLY 48 HA3 0.24 -0.01 0.26 -0.51 4.01 4.00 1zbjA17 TYR 49 H 0.20 0.23 0.17 -0.55 8.29 8.35 1zbjA17 TYR 49 HA -0.04 0.18 0.77 -0.75 4.56 4.71 1zbjA17 TYR 49 HB2 -0.21 0.09 0.12 -0.04 3.06 3.02 1zbjA17 TYR 49 HB3 -0.47 -0.02 0.06 -0.04 2.98 2.51 1zbjA17 TYR 49 HD2 -0.60 -0.06 -0.15 -0.04 7.15 6.30 1zbjA17 TYR 49 HE2 0.05 -0.01 -0.07 -0.04 6.85 6.78 1zbjA17 ILE 50 H 0.04 0.49 0.25 -0.55 8.25 8.47 1zbjA17 ILE 50 HA -0.03 0.20 0.81 -0.75 4.18 4.40 1zbjA17 ILE 50 HB 0.09 0.05 -0.07 -0.04 1.89 1.91 1zbjA17 ILE 50 HG12 0.16 -0.07 -0.28 -0.04 1.49 1.26 1zbjA17 ILE 50 HG13 0.10 0.09 -0.03 -0.04 1.21 1.33 1zbjA17 ILE 50 HG23 0.10 0.03 -0.10 -0.04 0.93 0.92 1zbjA17 ILE 50 HD13 -0.00 -0.00 -0.13 -0.04 0.88 0.70 1zbjA17 PRO 51 HA -0.02 0.08 0.74 -0.51 4.44 4.73 1zbjA17 PRO 51 HB2 -0.07 -0.04 0.11 -0.04 2.28 2.24 1zbjA17 PRO 51 HB3 -0.02 0.13 0.12 -0.04 2.02 2.21 1zbjA17 PRO 51 HG2 0.03 0.03 0.14 -0.04 2.03 2.19 1zbjA17 PRO 51 HG3 -0.03 0.07 0.08 -0.04 2.03 2.12 1zbjA17 PRO 51 HD2 -0.06 0.11 0.18 -0.04 3.68 3.87 1zbjA17 PRO 51 HD3 -0.08 0.17 0.18 -0.04 3.65 3.88 1zbjA17 SER 52 H 0.07 0.24 0.13 -0.55 8.46 8.36 1zbjA17 SER 52 HA 0.05 0.18 0.71 -0.75 4.49 4.68 1zbjA17 SER 52 HB2 0.24 0.11 0.07 -0.04 3.95 4.32 1zbjA17 SER 52 HB3 0.13 0.01 0.21 -0.04 3.93 4.24 1zbjA17 ASN 53 H -0.41 0.32 -0.56 -0.55 8.53 7.34 1zbjA17 ASN 53 HA -0.33 0.18 0.63 -0.75 4.76 4.49 1zbjA17 ASN 53 HB2 -0.86 0.02 -0.01 -0.04 2.88 1.98 1zbjA17 ASN 53 HB3 -0.57 0.05 0.12 -0.04 2.79 2.34 1zbjA17 ASN 53 HD21 -0.42 -0.12 -0.14 -0.04 7.03 6.30 1zbjA17 ASN 53 HD22 -0.62 -0.00 -0.09 -0.04 7.74 6.99 1zbjA17 TYR 54 H -0.11 0.03 -0.46 -0.55 8.29 7.20 1zbjA17 TYR 54 HA -0.00 0.27 0.86 -0.75 4.56 4.94 1zbjA17 TYR 54 HB2 0.04 -0.03 0.09 -0.04 3.06 3.12 1zbjA17 TYR 54 HB3 0.04 0.03 0.15 -0.04 2.98 3.15 1zbjA17 TYR 54 HD2 0.03 0.09 -0.01 -0.04 7.15 7.21 1zbjA17 TYR 54 HE2 0.01 0.02 -0.02 -0.04 6.85 6.82 1zbjA17 VAL 55 H -0.04 0.14 -0.29 -0.55 8.24 7.50 1zbjA17 VAL 55 HA -0.02 0.09 0.50 -0.75 4.13 3.95 1zbjA17 VAL 55 HB -0.26 -0.03 0.06 -0.04 2.12 1.85 1zbjA17 VAL 55 HG13 -0.40 0.01 -0.01 -0.04 0.97 0.53 1zbjA17 VAL 55 HG23 -0.19 0.03 -0.10 -0.04 0.95 0.65 1zbjA17 ALA 56 H 0.11 0.20 0.13 -0.55 8.40 8.30 1zbjA17 ALA 56 HA 0.09 0.21 0.78 -0.75 4.34 4.67 1zbjA17 ALA 56 HB3 0.08 0.02 -0.05 -0.04 1.41 1.41 1zbjA17 PRO 57 HA 0.10 0.07 0.60 -0.51 4.44 4.70 1zbjA17 PRO 57 HB2 0.04 0.15 0.02 -0.04 2.28 2.44 1zbjA17 PRO 57 HB3 0.11 0.01 0.10 -0.04 2.02 2.20 1zbjA17 PRO 57 HG2 0.05 0.03 0.07 -0.04 2.03 2.13 1zbjA17 PRO 57 HG3 0.08 0.03 0.06 -0.04 2.03 2.15 1zbjA17 PRO 57 HD2 0.07 0.09 0.20 -0.04 3.68 3.99 1zbjA17 PRO 57 HD3 0.09 0.16 0.12 -0.04 3.65 3.99 1zbjA17 VAL 58 H -0.10 0.15 0.24 -0.55 8.24 7.98 1zbjA17 VAL 58 HA -0.01 0.09 0.65 -0.75 4.13 4.11 1zbjA17 VAL 58 HB -0.04 -0.09 0.10 -0.04 2.12 2.05 1zbjA17 VAL 58 HG13 -0.05 0.02 -0.02 -0.04 0.97 0.87 1zbjA17 VAL 58 HG23 -0.14 0.07 0.02 -0.04 0.95 0.85 1zbjA17 ASP 59 H -0.02 0.04 0.05 -0.55 8.40 7.93 1zbjA17 ASP 59 HA -0.01 0.23 0.47 -0.75 4.63 4.56 1zbjA17 ASP 59 HB2 -0.01 -0.02 0.10 -0.04 2.71 2.75 1zbjA17 ASP 59 HB3 -0.01 0.02 0.07 -0.04 2.70 2.74