============================================================================= 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 -5.400 7.963 0.777 -99.200 -91.000 TYR 8 0.840 2.011 3.688 -12.351 -99.200 -91.000 TYR 10 0.840 6.274 -0.479 -7.277 -99.200 -91.000 PHE 20 1.000 -1.603 -4.267 -1.711 -99.200 -91.000 HIS 21 0.900 -4.116 -6.501 -10.193 -99.200 -91.000 PHE 26 1.000 -1.782 1.573 -0.378 -99.200 -91.000 TRP 36 1.040 10.298 2.301 5.304 -99.200 -91.000 TRP6 36 1.020 12.432 1.636 4.587 -99.200 -91.000 TRP 37 1.040 4.064 6.517 2.924 -99.200 -91.000 TRP6 37 1.020 3.075 7.841 1.256 -99.200 -91.000 TYR 49 0.840 7.814 -3.046 6.521 -99.200 -91.000 TYR 54 0.840 0.745 7.809 -10.557 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zbjA6 VAL 1 HA -0.04 -0.12 0.24 -0.75 4.13 3.46 1zbjA6 VAL 1 HB 0.00 0.05 0.17 -0.04 2.12 2.30 1zbjA6 VAL 1 HG13 -0.02 -0.01 0.01 -0.04 0.97 0.91 1zbjA6 VAL 1 HG23 -0.00 -0.01 0.06 -0.04 0.95 0.96 1zbjA6 THR 2 H -0.09 0.09 0.06 -0.55 8.28 7.79 1zbjA6 THR 2 HA -0.07 0.25 0.85 -0.75 4.39 4.68 1zbjA6 THR 2 HB -0.11 -0.05 0.15 -0.04 4.32 4.27 1zbjA6 THR 2 HG23 -0.01 -0.00 0.08 -0.04 1.22 1.24 1zbjA6 LEU 3 H -0.20 0.22 -0.30 -0.55 8.37 7.54 1zbjA6 LEU 3 HA -0.75 0.30 1.02 -0.75 4.35 4.17 1zbjA6 LEU 3 HB2 -0.14 -0.07 0.02 -0.04 1.64 1.40 1zbjA6 LEU 3 HB3 -0.18 -0.05 -0.10 -0.04 1.64 1.26 1zbjA6 LEU 3 HG -0.09 0.06 0.06 -0.04 1.64 1.63 1zbjA6 LEU 3 HD13 -0.02 0.00 -0.05 -0.04 0.93 0.82 1zbjA6 LEU 3 HD23 -0.07 -0.02 -0.01 -0.04 0.89 0.75 1zbjA6 PHE 4 H -0.60 0.24 0.12 -0.55 8.34 7.55 1zbjA6 PHE 4 HA 0.04 0.24 0.91 -0.75 4.62 5.05 1zbjA6 PHE 4 HB2 0.04 -0.07 -0.03 -0.04 3.15 3.05 1zbjA6 PHE 4 HB3 0.03 0.21 -0.04 -0.04 3.06 3.21 1zbjA6 PHE 4 HD2 0.09 0.00 -0.21 -0.04 7.28 7.12 1zbjA6 PHE 4 HE2 -0.00 0.01 -0.15 -0.04 7.38 7.20 1zbjA6 PHE 4 HZ -0.07 -0.01 -0.09 -0.04 7.32 7.11 1zbjA6 VAL 5 H 0.21 0.33 0.19 -0.55 8.24 8.41 1zbjA6 VAL 5 HA 0.09 0.07 0.54 -0.75 4.13 4.08 1zbjA6 VAL 5 HB 0.09 0.19 -0.09 -0.04 2.12 2.27 1zbjA6 VAL 5 HG13 0.07 -0.01 -0.03 -0.04 0.97 0.96 1zbjA6 VAL 5 HG23 0.06 -0.01 0.01 -0.04 0.95 0.97 1zbjA6 ALA 6 H -0.03 0.11 0.09 -0.55 8.40 8.03 1zbjA6 ALA 6 HA 0.04 0.29 0.83 -0.75 4.34 4.75 1zbjA6 ALA 6 HB3 -0.13 0.01 -0.00 -0.04 1.41 1.25 1zbjA6 LEU 7 H 0.13 0.23 0.09 -0.55 8.37 8.26 1zbjA6 LEU 7 HA 0.02 0.10 0.73 -0.75 4.35 4.45 1zbjA6 LEU 7 HB2 0.04 0.04 -0.18 -0.04 1.64 1.50 1zbjA6 LEU 7 HB3 -0.04 0.02 0.18 -0.04 1.64 1.76 1zbjA6 LEU 7 HG -0.02 -0.03 0.09 -0.04 1.64 1.65 1zbjA6 LEU 7 HD13 0.01 0.01 -0.04 -0.04 0.93 0.86 1zbjA6 LEU 7 HD23 -0.07 -0.00 0.05 -0.04 0.89 0.83 1zbjA6 TYR 8 H 0.11 0.19 -0.04 -0.55 8.29 8.00 1zbjA6 TYR 8 HA -0.10 0.15 0.78 -0.75 4.56 4.64 1zbjA6 TYR 8 HB2 -0.15 -0.14 -0.06 -0.04 3.06 2.66 1zbjA6 TYR 8 HB3 -0.23 0.05 -0.08 -0.04 2.98 2.69 1zbjA6 TYR 8 HD2 -0.59 -0.01 0.02 -0.04 7.15 6.53 1zbjA6 TYR 8 HE2 -0.95 -0.00 0.02 -0.04 6.85 5.88 1zbjA6 ASP 9 H 0.10 0.17 0.16 -0.55 8.40 8.28 1zbjA6 ASP 9 HA 0.13 0.19 0.82 -0.75 4.63 5.02 1zbjA6 ASP 9 HB2 0.04 -0.06 0.13 -0.04 2.71 2.78 1zbjA6 ASP 9 HB3 0.02 0.02 0.10 -0.04 2.70 2.80 1zbjA6 TYR 10 H 0.21 0.16 0.25 -0.55 8.29 8.36 1zbjA6 TYR 10 HA 0.02 0.24 0.91 -0.75 4.56 4.98 1zbjA6 TYR 10 HB2 0.09 0.00 0.11 -0.04 3.06 3.22 1zbjA6 TYR 10 HB3 0.07 -0.02 0.10 -0.04 2.98 3.09 1zbjA6 TYR 10 HD2 0.02 -0.03 0.08 -0.04 7.15 7.18 1zbjA6 TYR 10 HE2 -0.04 0.08 0.05 -0.04 6.85 6.89 1zbjA6 GLU 11 H 0.37 0.27 0.16 -0.55 8.60 8.85 1zbjA6 GLU 11 HA 0.10 0.04 0.56 -0.75 4.29 4.24 1zbjA6 GLU 11 HB2 0.08 0.07 -0.34 -0.04 2.09 1.86 1zbjA6 GLU 11 HB3 0.08 -0.01 -0.03 -0.04 1.99 1.99 1zbjA6 GLU 11 HG2 0.04 -0.01 -0.06 -0.04 2.34 2.27 1zbjA6 GLU 11 HG3 0.05 -0.03 0.13 -0.04 2.34 2.45 1zbjA6 ALA 12 H 0.05 0.29 0.16 -0.55 8.40 8.35 1zbjA6 ALA 12 HA 0.02 0.16 0.69 -0.75 4.34 4.45 1zbjA6 ALA 12 HB3 0.01 0.01 -0.13 -0.04 1.41 1.25 1zbjA6 ARG 13 H 0.01 0.13 0.05 -0.55 8.46 8.11 1zbjA6 ARG 13 HA 0.01 0.25 0.84 -0.75 4.34 4.69 1zbjA6 ARG 13 HB2 0.01 -0.05 -0.09 -0.04 1.90 1.73 1zbjA6 ARG 13 HB3 0.01 -0.00 0.22 -0.04 1.80 1.98 1zbjA6 ARG 13 HG2 0.01 -0.01 0.06 -0.04 1.67 1.69 1zbjA6 ARG 13 HG3 0.01 0.08 0.14 -0.04 1.67 1.86 1zbjA6 ARG 13 HD2 0.01 -0.03 -0.05 -0.04 3.22 3.11 1zbjA6 ARG 13 HD3 0.01 -0.00 -0.00 -0.04 3.22 3.18 1zbjA6 THR 14 H 0.01 0.13 -0.00 -0.55 8.28 7.87 1zbjA6 THR 14 HA -0.00 0.19 0.77 -0.75 4.39 4.60 1zbjA6 THR 14 HB -0.01 -0.08 0.20 -0.04 4.32 4.39 1zbjA6 THR 14 HG23 0.00 0.01 -0.01 -0.04 1.22 1.19 1zbjA6 GLU 15 H -0.01 0.10 0.16 -0.55 8.60 8.31 1zbjA6 GLU 15 HA 0.00 0.28 0.82 -0.75 4.29 4.64 1zbjA6 GLU 15 HB2 -0.01 -0.05 0.12 -0.04 2.09 2.11 1zbjA6 GLU 15 HB3 -0.01 0.01 0.13 -0.04 1.99 2.09 1zbjA6 GLU 15 HG2 -0.00 0.03 0.09 -0.04 2.34 2.42 1zbjA6 GLU 15 HG3 -0.00 0.04 -0.05 -0.04 2.34 2.29 1zbjA6 ASP 16 H 0.00 -0.05 -0.23 -0.55 8.40 7.57 1zbjA6 ASP 16 HA 0.01 0.28 0.98 -0.75 4.63 5.15 1zbjA6 ASP 16 HB2 -0.03 -0.05 -0.01 -0.04 2.71 2.59 1zbjA6 ASP 16 HB3 0.00 -0.17 0.19 -0.04 2.70 2.68 1zbjA6 ASP 17 H 0.03 -0.01 0.15 -0.55 8.40 8.02 1zbjA6 ASP 17 HA 0.09 0.14 0.56 -0.75 4.63 4.67 1zbjA6 ASP 17 HB2 0.09 0.17 0.15 -0.04 2.71 3.09 1zbjA6 ASP 17 HB3 0.15 -0.19 0.22 -0.04 2.70 2.84 1zbjA6 LEU 18 H 0.10 0.13 0.06 -0.55 8.37 8.12 1zbjA6 LEU 18 HA 0.05 0.14 0.69 -0.75 4.35 4.47 1zbjA6 LEU 18 HB2 0.06 0.05 0.02 -0.04 1.64 1.72 1zbjA6 LEU 18 HB3 0.04 -0.26 0.22 -0.04 1.64 1.61 1zbjA6 LEU 18 HG 0.03 0.10 -0.03 -0.04 1.64 1.70 1zbjA6 LEU 18 HD13 0.03 -0.03 -0.31 -0.04 0.93 0.59 1zbjA6 LEU 18 HD23 0.02 -0.01 -0.01 -0.04 0.89 0.85 1zbjA6 SER 19 H 0.06 0.16 0.13 -0.55 8.46 8.27 1zbjA6 SER 19 HA 0.15 0.21 0.87 -0.75 4.49 4.96 1zbjA6 SER 19 HB2 0.08 -0.08 -0.02 -0.04 3.95 3.89 1zbjA6 SER 19 HB3 0.06 0.03 0.02 -0.04 3.93 3.99 1zbjA6 PHE 20 H 0.28 0.20 0.17 -0.55 8.34 8.43 1zbjA6 PHE 20 HA 0.13 0.16 0.79 -0.75 4.62 4.94 1zbjA6 PHE 20 HB2 0.18 -0.04 -0.20 -0.04 3.15 3.05 1zbjA6 PHE 20 HB3 0.20 0.03 -0.13 -0.04 3.06 3.12 1zbjA6 PHE 20 HD2 0.17 0.07 -0.14 -0.04 7.28 7.34 1zbjA6 PHE 20 HE2 0.15 0.02 -0.00 -0.04 7.38 7.51 1zbjA6 PHE 20 HZ 0.11 -0.07 0.01 -0.04 7.32 7.32 1zbjA6 HIS 21 H 0.09 0.18 0.15 -0.55 8.41 8.28 1zbjA6 HIS 21 HA 0.12 0.15 0.96 -0.75 4.63 5.11 1zbjA6 HIS 21 HB2 0.01 -0.04 -0.00 -0.04 3.26 3.19 1zbjA6 HIS 21 HB3 0.02 0.04 0.01 -0.04 3.20 3.23 1zbjA6 HIS 21 HD2 0.01 -0.01 -0.01 -0.04 6.97 6.91 1zbjA6 HIS 21 HE1 0.02 -0.01 0.02 -0.04 7.75 7.74 1zbjA6 LYS 22 H 0.52 0.10 0.08 -0.55 8.42 8.57 1zbjA6 LYS 22 HA 0.16 0.06 0.50 -0.75 4.32 4.28 1zbjA6 LYS 22 HB2 0.05 0.17 0.09 -0.04 1.87 2.15 1zbjA6 LYS 22 HB3 0.11 -0.15 -0.15 -0.04 1.79 1.56 1zbjA6 LYS 22 HG2 0.16 -0.04 -0.13 -0.04 1.46 1.41 1zbjA6 LYS 22 HG3 0.22 -0.07 0.09 -0.04 1.46 1.66 1zbjA6 LYS 22 HD2 0.02 0.01 -0.07 -0.04 1.69 1.61 1zbjA6 LYS 22 HD3 0.01 0.07 -0.07 -0.04 1.68 1.65 1zbjA6 LYS 22 HE2 -0.02 0.05 -0.03 -0.04 2.99 2.94 1zbjA6 LYS 22 HE3 -0.01 -0.03 -0.20 -0.04 2.99 2.71 1zbjA6 GLY 23 H 0.06 0.25 0.22 -0.55 8.43 8.42 1zbjA6 GLY 23 HA2 0.01 0.04 0.36 -0.51 4.01 3.91 1zbjA6 GLY 23 HA3 -0.04 0.15 0.77 -0.51 4.01 4.38 1zbjA6 GLU 24 H 0.13 0.01 -0.03 -0.55 8.60 8.17 1zbjA6 GLU 24 HA 0.09 0.20 0.79 -0.75 4.29 4.61 1zbjA6 GLU 24 HB2 0.36 0.11 0.13 -0.04 2.09 2.65 1zbjA6 GLU 24 HB3 0.27 -0.24 0.26 -0.04 1.99 2.25 1zbjA6 GLU 24 HG2 0.06 0.06 -0.11 -0.04 2.34 2.30 1zbjA6 GLU 24 HG3 0.09 0.12 -0.10 -0.04 2.34 2.41 1zbjA6 LYS 25 H 0.21 0.00 0.18 -0.55 8.42 8.26 1zbjA6 LYS 25 HA 0.14 0.43 0.95 -0.75 4.32 5.09 1zbjA6 LYS 25 HB2 0.09 -0.14 0.08 -0.04 1.87 1.86 1zbjA6 LYS 25 HB3 0.05 -0.01 0.10 -0.04 1.79 1.89 1zbjA6 LYS 25 HG2 0.04 0.07 -0.05 -0.04 1.46 1.48 1zbjA6 LYS 25 HG3 0.07 0.07 -0.38 -0.04 1.46 1.18 1zbjA6 LYS 25 HD2 0.06 -0.17 0.03 -0.04 1.69 1.57 1zbjA6 LYS 25 HD3 0.03 0.02 -0.02 -0.04 1.68 1.68 1zbjA6 LYS 25 HE2 0.03 0.05 -0.04 -0.04 2.99 2.98 1zbjA6 LYS 25 HE3 0.04 0.08 -0.06 -0.04 2.99 3.00 1zbjA6 PHE 26 H 0.11 0.24 0.05 -0.55 8.34 8.20 1zbjA6 PHE 26 HA 0.00 0.01 0.57 -0.75 4.62 4.45 1zbjA6 PHE 26 HB2 0.10 0.01 -0.47 -0.04 3.15 2.75 1zbjA6 PHE 26 HB3 0.13 -0.05 -0.03 -0.04 3.06 3.07 1zbjA6 PHE 26 HD2 0.09 0.15 -0.02 -0.04 7.28 7.46 1zbjA6 PHE 26 HE2 -0.25 -0.01 -0.08 -0.04 7.38 7.00 1zbjA6 PHE 26 HZ -0.06 0.01 -0.17 -0.04 7.32 7.06 1zbjA6 GLN 27 H -0.18 0.02 0.09 -0.55 8.47 7.85 1zbjA6 GLN 27 HA -0.17 0.20 0.72 -0.75 4.36 4.36 1zbjA6 GLN 27 HB2 -0.13 -0.24 0.09 -0.04 2.15 1.83 1zbjA6 GLN 27 HB3 -0.11 0.11 0.04 -0.04 2.02 2.02 1zbjA6 GLN 27 HG2 -0.07 -0.12 -0.06 -0.04 2.40 2.11 1zbjA6 GLN 27 HG3 -0.06 0.20 0.08 -0.04 2.39 2.56 1zbjA6 GLN 27 HE21 -0.11 -0.01 -0.06 -0.04 6.97 6.76 1zbjA6 GLN 27 HE22 -0.08 0.02 -0.02 -0.04 7.69 7.57 1zbjA6 ILE 28 H -0.15 0.24 0.22 -0.55 8.25 8.01 1zbjA6 ILE 28 HA -0.12 0.14 0.90 -0.75 4.18 4.34 1zbjA6 ILE 28 HB -0.01 0.07 0.02 -0.04 1.89 1.93 1zbjA6 ILE 28 HG12 -0.11 0.01 -0.23 -0.04 1.49 1.13 1zbjA6 ILE 28 HG13 -0.20 -0.03 -0.02 -0.04 1.21 0.92 1zbjA6 ILE 28 HG23 -0.09 0.06 0.12 -0.04 0.93 0.98 1zbjA6 ILE 28 HD13 -0.00 0.01 -0.05 -0.04 0.88 0.79 1zbjA6 LEU 29 H -0.14 0.13 0.07 -0.55 8.37 7.88 1zbjA6 LEU 29 HA -0.07 0.19 0.64 -0.75 4.35 4.36 1zbjA6 LEU 29 HB2 -0.09 -0.06 -0.32 -0.04 1.64 1.13 1zbjA6 LEU 29 HB3 -0.06 -0.05 0.01 -0.04 1.64 1.50 1zbjA6 LEU 29 HG -0.05 0.06 0.11 -0.04 1.64 1.72 1zbjA6 LEU 29 HD13 -0.06 -0.00 -0.10 -0.04 0.93 0.73 1zbjA6 LEU 29 HD23 -0.04 -0.01 -0.05 -0.04 0.89 0.75 1zbjA6 ASN 30 H -0.07 0.04 0.20 -0.55 8.53 8.16 1zbjA6 ASN 30 HA 0.01 0.18 0.71 -0.75 4.76 4.90 1zbjA6 ASN 30 HB2 0.04 -0.04 0.17 -0.04 2.88 3.01 1zbjA6 ASN 30 HB3 0.16 0.00 0.15 -0.04 2.79 3.06 1zbjA6 ASN 30 HD21 0.04 -0.00 -0.03 -0.04 7.03 7.00 1zbjA6 ASN 30 HD22 0.09 0.03 -0.00 -0.04 7.74 7.82 1zbjA6 SER 31 H 0.02 0.20 0.02 -0.55 8.46 8.16 1zbjA6 SER 31 HA -0.04 0.04 0.50 -0.75 4.49 4.24 1zbjA6 SER 31 HB2 -0.10 0.03 -0.02 -0.04 3.95 3.82 1zbjA6 SER 31 HB3 -0.11 0.07 0.04 -0.04 3.93 3.89 1zbjA6 SER 32 H 0.23 0.02 -0.06 -0.55 8.46 8.10 1zbjA6 SER 32 HA 0.08 0.30 1.00 -0.75 4.49 5.11 1zbjA6 SER 32 HB2 0.15 -0.08 0.16 -0.04 3.95 4.14 1zbjA6 SER 32 HB3 0.09 0.03 0.12 -0.04 3.93 4.13 1zbjA6 GLU 33 H 0.10 -0.02 0.09 -0.55 8.60 8.23 1zbjA6 GLU 33 HA 0.05 0.26 0.74 -0.75 4.29 4.59 1zbjA6 GLU 33 HB2 -0.06 -0.26 0.16 -0.04 2.09 1.89 1zbjA6 GLU 33 HB3 -0.03 0.10 0.04 -0.04 1.99 2.07 1zbjA6 GLU 33 HG2 0.00 0.08 0.00 -0.04 2.34 2.38 1zbjA6 GLU 33 HG3 0.04 -0.06 -0.06 -0.04 2.34 2.22 1zbjA6 GLY 34 H -0.09 -0.01 0.00 -0.55 8.43 7.79 1zbjA6 GLY 34 HA2 -0.15 0.04 0.21 -0.51 4.01 3.60 1zbjA6 GLY 34 HA3 -0.13 0.19 0.50 -0.51 4.01 4.06 1zbjA6 ASP 35 H -0.34 0.06 0.01 -0.55 8.40 7.58 1zbjA6 ASP 35 HA -0.45 0.30 0.98 -0.75 4.63 4.70 1zbjA6 ASP 35 HB2 -0.88 -0.12 0.11 -0.04 2.71 1.77 1zbjA6 ASP 35 HB3 -1.85 0.04 0.06 -0.04 2.70 0.91 1zbjA6 TRP 36 H -0.65 0.12 0.16 -0.55 7.97 7.05 1zbjA6 TRP 36 HA -0.01 0.23 0.84 -0.75 4.62 4.93 1zbjA6 TRP 36 HB2 0.28 0.05 -0.07 -0.04 3.23 3.45 1zbjA6 TRP 36 HB3 0.13 0.06 -0.08 -0.04 3.23 3.29 1zbjA6 TRP 36 HD1 0.18 -0.01 0.09 -0.04 7.22 7.43 1zbjA6 TRP 36 HE1 0.08 0.02 0.02 -0.04 10.20 10.28 1zbjA6 TRP 36 HE3 0.00 0.05 -0.11 -0.04 7.59 7.49 1zbjA6 TRP 36 HZ2 0.00 0.02 -0.00 -0.04 7.44 7.42 1zbjA6 TRP 36 HZ3 -0.04 0.03 -0.03 -0.04 7.13 7.05 1zbjA6 TRP 36 HH2 -0.03 0.03 -0.01 -0.04 7.19 7.14 1zbjA6 TRP 37 H 0.32 0.43 0.19 -0.55 7.97 8.35 1zbjA6 TRP 37 HA 0.11 0.12 0.98 -0.75 4.62 5.08 1zbjA6 TRP 37 HB2 0.15 0.02 0.11 -0.04 3.23 3.48 1zbjA6 TRP 37 HB3 0.10 0.14 0.11 -0.04 3.23 3.53 1zbjA6 TRP 37 HD1 0.09 0.11 -0.17 -0.04 7.22 7.21 1zbjA6 TRP 37 HE1 0.02 -0.12 -0.21 -0.04 10.20 9.85 1zbjA6 TRP 37 HE3 0.20 0.01 0.04 -0.04 7.59 7.80 1zbjA6 TRP 37 HZ2 0.01 0.06 -0.06 -0.04 7.44 7.41 1zbjA6 TRP 37 HZ3 0.03 0.01 0.08 -0.04 7.13 7.20 1zbjA6 TRP 37 HH2 -0.01 0.02 0.01 -0.04 7.19 7.17 1zbjA6 GLU 38 H 0.09 0.05 0.25 -0.55 8.60 8.45 1zbjA6 GLU 38 HA -0.11 0.24 0.70 -0.75 4.29 4.36 1zbjA6 GLU 38 HB2 -0.06 -0.17 0.20 -0.04 2.09 2.03 1zbjA6 GLU 38 HB3 -0.13 0.02 -0.02 -0.04 1.99 1.82 1zbjA6 GLU 38 HG2 -0.11 0.02 0.01 -0.04 2.34 2.22 1zbjA6 GLU 38 HG3 -0.19 0.02 0.11 -0.04 2.34 2.24 1zbjA6 ALA 39 H -0.19 0.10 0.08 -0.55 8.40 7.85 1zbjA6 ALA 39 HA -0.66 0.17 0.70 -0.75 4.34 3.80 1zbjA6 ALA 39 HB3 -0.57 0.04 -0.02 -0.04 1.41 0.82 1zbjA6 ARG 40 H -0.21 0.19 0.01 -0.55 8.46 7.90 1zbjA6 ARG 40 HA -0.05 0.12 0.57 -0.75 4.34 4.23 1zbjA6 ARG 40 HB2 -0.07 -0.02 0.12 -0.04 1.90 1.89 1zbjA6 ARG 40 HB3 -0.05 0.09 -0.04 -0.04 1.80 1.76 1zbjA6 ARG 40 HG2 -0.12 -0.15 -0.11 -0.04 1.67 1.25 1zbjA6 ARG 40 HG3 -0.10 0.03 -0.11 -0.04 1.67 1.44 1zbjA6 ARG 40 HD2 -0.07 -0.03 -0.10 -0.04 3.22 2.97 1zbjA6 ARG 40 HD3 -0.06 0.07 -0.08 -0.04 3.22 3.11 1zbjA6 SER 41 H 0.05 0.37 0.13 -0.55 8.46 8.46 1zbjA6 SER 41 HA 0.11 0.08 0.53 -0.75 4.49 4.45 1zbjA6 SER 41 HB2 0.25 0.23 0.16 -0.04 3.95 4.55 1zbjA6 SER 41 HB3 0.08 -0.22 0.27 -0.04 3.93 4.02 1zbjA6 LEU 42 H 0.05 0.15 0.19 -0.55 8.37 8.21 1zbjA6 LEU 42 HA 0.01 0.20 0.57 -0.75 4.35 4.38 1zbjA6 LEU 42 HB2 0.02 -0.05 0.10 -0.04 1.64 1.67 1zbjA6 LEU 42 HB3 0.01 0.06 0.05 -0.04 1.64 1.71 1zbjA6 LEU 42 HG -0.01 0.00 -0.13 -0.04 1.64 1.46 1zbjA6 LEU 42 HD13 -0.01 0.00 -0.01 -0.04 0.93 0.86 1zbjA6 LEU 42 HD23 -0.01 0.01 0.00 -0.04 0.89 0.86 1zbjA6 THR 43 H 0.04 -0.13 -0.15 -0.55 8.28 7.49 1zbjA6 THR 43 HA 0.01 0.23 0.64 -0.75 4.39 4.51 1zbjA6 THR 43 HB 0.02 -0.13 0.16 -0.04 4.32 4.32 1zbjA6 THR 43 HG23 0.01 0.03 -0.01 -0.04 1.22 1.22 1zbjA6 THR 44 H 0.01 -0.03 0.04 -0.55 8.28 7.76 1zbjA6 THR 44 HA -0.00 0.15 0.46 -0.75 4.39 4.24 1zbjA6 THR 44 HB -0.02 0.08 -0.03 -0.04 4.32 4.31 1zbjA6 THR 44 HG23 -0.04 0.00 0.03 -0.04 1.22 1.17 1zbjA6 GLY 45 H 0.02 -0.12 -0.10 -0.55 8.43 7.69 1zbjA6 GLY 45 HA2 0.01 0.23 0.25 -0.51 4.01 3.99 1zbjA6 GLY 45 HA3 0.00 0.19 0.65 -0.51 4.01 4.35 1zbjA6 GLU 46 H 0.03 0.05 0.19 -0.55 8.60 8.32 1zbjA6 GLU 46 HA 0.01 0.13 0.74 -0.75 4.29 4.42 1zbjA6 GLU 46 HB2 0.01 -0.05 -0.27 -0.04 2.09 1.74 1zbjA6 GLU 46 HB3 0.03 0.06 -0.03 -0.04 1.99 2.01 1zbjA6 GLU 46 HG2 0.01 0.11 0.14 -0.04 2.34 2.56 1zbjA6 GLU 46 HG3 0.01 -0.01 -0.03 -0.04 2.34 2.27 1zbjA6 THR 47 H 0.00 0.11 0.12 -0.55 8.28 7.96 1zbjA6 THR 47 HA 0.03 0.40 0.92 -0.75 4.39 4.98 1zbjA6 THR 47 HB -0.11 -0.14 0.18 -0.04 4.32 4.21 1zbjA6 THR 47 HG23 -0.04 -0.02 -0.13 -0.04 1.22 0.99 1zbjA6 GLY 48 H -0.13 0.21 0.25 -0.55 8.43 8.21 1zbjA6 GLY 48 HA2 -0.01 0.05 0.28 -0.51 4.01 3.83 1zbjA6 GLY 48 HA3 0.07 0.13 0.46 -0.51 4.01 4.15 1zbjA6 TYR 49 H 0.21 0.15 0.11 -0.55 8.29 8.22 1zbjA6 TYR 49 HA 0.07 0.25 0.97 -0.75 4.56 5.10 1zbjA6 TYR 49 HB2 -0.04 -0.05 0.20 -0.04 3.06 3.13 1zbjA6 TYR 49 HB3 -0.00 0.03 0.01 -0.04 2.98 2.97 1zbjA6 TYR 49 HD2 -0.15 -0.03 -0.07 -0.04 7.15 6.86 1zbjA6 TYR 49 HE2 -0.22 0.02 -0.07 -0.04 6.85 6.54 1zbjA6 ILE 50 H 0.16 0.46 0.18 -0.55 8.25 8.50 1zbjA6 ILE 50 HA 0.05 0.16 0.73 -0.75 4.18 4.37 1zbjA6 ILE 50 HB 0.07 0.08 -0.09 -0.04 1.89 1.91 1zbjA6 ILE 50 HG12 0.12 -0.06 -0.38 -0.04 1.49 1.12 1zbjA6 ILE 50 HG13 0.09 0.06 -0.08 -0.04 1.21 1.24 1zbjA6 ILE 50 HG23 0.08 0.06 -0.03 -0.04 0.93 0.99 1zbjA6 ILE 50 HD13 0.00 0.01 -0.19 -0.04 0.88 0.66 1zbjA6 PRO 51 HA -0.05 0.07 0.74 -0.51 4.44 4.70 1zbjA6 PRO 51 HB2 -0.06 -0.02 -0.01 -0.04 2.28 2.15 1zbjA6 PRO 51 HB3 -0.11 0.26 0.14 -0.04 2.02 2.27 1zbjA6 PRO 51 HG2 -0.20 0.02 0.11 -0.04 2.03 1.91 1zbjA6 PRO 51 HG3 -0.07 0.04 0.07 -0.04 2.03 2.03 1zbjA6 PRO 51 HD2 -0.31 0.10 0.24 -0.04 3.68 3.67 1zbjA6 PRO 51 HD3 -0.03 0.12 0.16 -0.04 3.65 3.86 1zbjA6 SER 52 H -0.14 0.21 0.00 -0.55 8.46 7.98 1zbjA6 SER 52 HA 0.10 0.08 0.59 -0.75 4.49 4.51 1zbjA6 SER 52 HB2 0.35 0.05 -0.13 -0.04 3.95 4.18 1zbjA6 SER 52 HB3 0.10 -0.04 -0.10 -0.04 3.93 3.85 1zbjA6 ASN 53 H 0.00 0.19 0.05 -0.55 8.53 8.23 1zbjA6 ASN 53 HA -0.06 0.26 0.87 -0.75 4.76 5.07 1zbjA6 ASN 53 HB2 -0.08 -0.02 0.04 -0.04 2.88 2.79 1zbjA6 ASN 53 HB3 -0.03 0.05 0.09 -0.04 2.79 2.86 1zbjA6 ASN 53 HD21 -0.03 0.02 0.10 -0.04 7.03 7.07 1zbjA6 ASN 53 HD22 -0.17 0.03 0.02 -0.04 7.74 7.57 1zbjA6 TYR 54 H 0.17 0.01 -0.19 -0.55 8.29 7.72 1zbjA6 TYR 54 HA 0.02 0.27 0.75 -0.75 4.56 4.85 1zbjA6 TYR 54 HB2 -0.00 -0.07 0.05 -0.04 3.06 3.00 1zbjA6 TYR 54 HB3 0.11 -0.06 0.16 -0.04 2.98 3.14 1zbjA6 TYR 54 HD2 0.07 -0.06 -0.02 -0.04 7.15 7.09 1zbjA6 TYR 54 HE2 0.06 0.01 -0.02 -0.04 6.85 6.86 1zbjA6 VAL 55 H 0.04 0.28 -0.51 -0.55 8.24 7.50 1zbjA6 VAL 55 HA -0.00 0.12 0.70 -0.75 4.13 4.19 1zbjA6 VAL 55 HB -0.28 0.01 -0.17 -0.04 2.12 1.64 1zbjA6 VAL 55 HG13 0.15 0.03 -0.25 -0.04 0.97 0.85 1zbjA6 VAL 55 HG23 0.01 0.03 -0.05 -0.04 0.95 0.90 1zbjA6 ALA 56 H -0.01 0.27 0.12 -0.55 8.40 8.23 1zbjA6 ALA 56 HA -0.10 0.26 0.92 -0.75 4.34 4.66 1zbjA6 ALA 56 HB3 -0.02 0.00 0.00 -0.04 1.41 1.35 1zbjA6 PRO 57 HA 0.22 0.04 0.56 -0.51 4.44 4.75 1zbjA6 PRO 57 HB2 0.05 0.07 0.07 -0.04 2.28 2.42 1zbjA6 PRO 57 HB3 -0.03 0.01 0.01 -0.04 2.02 1.97 1zbjA6 PRO 57 HG2 -0.05 0.02 0.11 -0.04 2.03 2.07 1zbjA6 PRO 57 HG3 -0.15 0.03 0.03 -0.04 2.03 1.90 1zbjA6 PRO 57 HD2 -0.08 0.07 0.18 -0.04 3.68 3.81 1zbjA6 PRO 57 HD3 -0.18 0.30 0.10 -0.04 3.65 3.83 1zbjA6 VAL 58 H 0.14 0.15 0.20 -0.55 8.24 8.19 1zbjA6 VAL 58 HA 0.04 0.19 0.83 -0.75 4.13 4.43 1zbjA6 VAL 58 HB 0.03 -0.12 0.16 -0.04 2.12 2.15 1zbjA6 VAL 58 HG13 0.03 -0.02 -0.24 -0.04 0.97 0.71 1zbjA6 VAL 58 HG23 0.07 0.05 -0.01 -0.04 0.95 1.02 1zbjA6 ASP 59 H 0.03 0.12 0.05 -0.55 8.40 8.06 1zbjA6 ASP 59 HA 0.03 0.34 0.76 -0.75 4.63 5.00 1zbjA6 ASP 59 HB2 0.02 -0.03 0.09 -0.04 2.71 2.75 1zbjA6 ASP 59 HB3 0.02 0.01 0.08 -0.04 2.70 2.77