============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. HIS 3 0.900 -13.592 -8.613 -14.192 -99.200 -91.000 PHE 9 1.000 -1.127 2.348 -3.469 -99.200 -91.000 TYR 12 0.840 9.132 3.528 -3.035 -99.200 -91.000 PHE 20 1.000 -1.040 3.111 2.043 -99.200 -91.000 HIS 37 0.900 7.041 -4.256 -4.614 -99.200 -91.000 TRP 42 1.040 7.995 -4.675 2.650 -99.200 -91.000 TRP6 42 1.020 6.522 -2.865 2.995 -99.200 -91.000 TRP 50 1.040 -4.413 2.647 5.841 -99.200 -91.000 TRP6 50 1.020 -5.434 4.290 4.490 -99.200 -91.000 TYR 53 0.840 -6.913 4.525 -1.467 -99.200 -91.000 TYR 65 0.840 13.447 4.252 4.448 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zflA20 GLY 1 HA2 0.03 -0.02 0.18 -0.51 4.01 3.69 1zflA20 GLY 1 HA3 0.02 -0.03 0.12 -0.51 4.01 3.61 1zflA20 SER 2 H -0.00 0.26 0.05 -0.55 8.46 8.22 1zflA20 SER 2 HA 0.01 0.11 0.93 -0.75 4.49 4.78 1zflA20 SER 2 HB2 -0.04 0.00 0.00 -0.04 3.95 3.87 1zflA20 SER 2 HB3 -0.02 -0.02 -0.05 -0.04 3.93 3.79 1zflA20 HIS 3 H 0.06 0.09 0.00 -0.55 8.41 8.02 1zflA20 HIS 3 HA -0.01 0.14 0.69 -0.75 4.63 4.70 1zflA20 HIS 3 HB2 -0.01 -0.03 -0.17 -0.04 3.26 3.02 1zflA20 HIS 3 HB3 -0.01 0.05 -0.04 -0.04 3.20 3.16 1zflA20 HIS 3 HD2 -0.01 -0.03 0.03 -0.04 6.97 6.92 1zflA20 HIS 3 HE1 -0.00 -0.03 -0.01 -0.04 7.75 7.66 1zflA20 THR 4 H 0.10 0.14 0.05 -0.55 8.28 8.02 1zflA20 THR 4 HA 0.02 0.07 0.45 -0.75 4.39 4.18 1zflA20 THR 4 HB 0.04 0.20 0.11 -0.04 4.32 4.62 1zflA20 THR 4 HG23 0.03 -0.04 -0.14 -0.04 1.22 1.02 1zflA20 PRO 5 HA 0.00 0.04 0.45 -0.51 4.44 4.42 1zflA20 PRO 5 HB2 -0.01 0.13 0.02 -0.04 2.28 2.38 1zflA20 PRO 5 HB3 -0.00 0.00 0.10 -0.04 2.02 2.08 1zflA20 PRO 5 HG2 -0.01 0.09 -0.04 -0.04 2.03 2.02 1zflA20 PRO 5 HG3 -0.01 0.02 0.04 -0.04 2.03 2.04 1zflA20 PRO 5 HD2 -0.00 0.12 0.17 -0.04 3.68 3.94 1zflA20 PRO 5 HD3 0.00 0.09 0.11 -0.04 3.65 3.81 1zflA20 ASP 6 H -0.01 0.07 0.10 -0.55 8.40 8.01 1zflA20 ASP 6 HA -0.03 -0.05 -0.04 -0.75 4.63 3.76 1zflA20 ASP 6 HB2 -0.01 0.03 -0.48 -0.04 2.71 2.20 1zflA20 ASP 6 HB3 -0.01 -0.03 -0.01 -0.04 2.70 2.60 1zflA20 GLU 7 H -0.04 0.53 -0.07 -0.55 8.60 8.47 1zflA20 GLU 7 HA -0.05 0.16 0.73 -0.75 4.29 4.39 1zflA20 GLU 7 HB2 -0.03 -0.03 0.19 -0.04 2.09 2.18 1zflA20 GLU 7 HB3 -0.03 -0.06 0.22 -0.04 1.99 2.08 1zflA20 GLU 7 HG2 -0.06 0.24 0.35 -0.04 2.34 2.83 1zflA20 GLU 7 HG3 -0.04 -0.05 0.11 -0.04 2.34 2.32 1zflA20 SER 8 H -0.03 0.10 0.27 -0.55 8.46 8.25 1zflA20 SER 8 HA 0.07 0.25 1.06 -0.75 4.49 5.12 1zflA20 SER 8 HB2 -0.24 0.26 -0.15 -0.04 3.95 3.78 1zflA20 SER 8 HB3 -0.22 -0.14 -0.04 -0.04 3.93 3.49 1zflA20 PHE 9 H 0.21 0.51 0.27 -0.55 8.34 8.79 1zflA20 PHE 9 HA 0.03 0.22 0.87 -0.75 4.62 4.99 1zflA20 PHE 9 HB2 0.02 0.05 -0.28 -0.04 3.15 2.90 1zflA20 PHE 9 HB3 -0.02 0.01 -0.28 -0.04 3.06 2.73 1zflA20 PHE 9 HD2 -0.06 0.08 -0.13 -0.04 7.28 7.13 1zflA20 PHE 9 HE2 -0.22 -0.02 -0.18 -0.04 7.38 6.92 1zflA20 PHE 9 HZ -0.58 -0.02 -0.11 -0.04 7.32 6.58 1zflA20 LEU 10 H 0.12 0.52 0.16 -0.55 8.37 8.63 1zflA20 LEU 10 HA -0.12 0.17 0.77 -0.75 4.35 4.42 1zflA20 LEU 10 HB2 0.03 0.11 0.13 -0.04 1.64 1.87 1zflA20 LEU 10 HB3 -0.76 -0.04 0.13 -0.04 1.64 0.92 1zflA20 LEU 10 HG 0.10 -0.00 -0.13 -0.04 1.64 1.57 1zflA20 LEU 10 HD13 0.32 -0.00 -0.06 -0.04 0.93 1.15 1zflA20 LEU 10 HD23 0.11 -0.01 -0.35 -0.04 0.89 0.60 1zflA20 CYS 11 H -0.12 0.61 0.34 -0.55 8.50 8.78 1zflA20 CYS 11 HA 0.05 -0.10 0.46 -0.75 4.58 4.24 1zflA20 CYS 11 HB2 0.11 0.09 0.31 -0.04 2.97 3.44 1zflA20 CYS 11 HB3 0.05 -0.09 0.11 -0.04 2.97 3.00 1zflA20 TYR 12 H 0.34 0.24 -0.05 -0.55 8.29 8.26 1zflA20 TYR 12 HA 0.11 0.10 0.66 -0.75 4.56 4.68 1zflA20 TYR 12 HB2 0.06 -0.03 0.09 -0.04 3.06 3.13 1zflA20 TYR 12 HB3 0.08 0.03 0.10 -0.04 2.98 3.15 1zflA20 TYR 12 HD2 0.10 0.03 0.03 -0.04 7.15 7.27 1zflA20 TYR 12 HE2 0.08 -0.07 0.11 -0.04 6.85 6.92 1zflA20 GLN 13 H 0.20 0.57 0.49 -0.55 8.47 9.18 1zflA20 GLN 13 HA 0.09 0.19 0.98 -0.75 4.36 4.86 1zflA20 GLN 13 HB2 0.10 0.18 0.12 -0.04 2.15 2.51 1zflA20 GLN 13 HB3 0.06 -0.20 0.02 -0.04 2.02 1.86 1zflA20 GLN 13 HG2 0.06 -0.01 0.01 -0.04 2.40 2.42 1zflA20 GLN 13 HG3 0.08 0.05 -0.05 -0.04 2.39 2.43 1zflA20 GLN 13 HE21 0.08 0.17 -0.29 -0.04 6.97 6.88 1zflA20 GLN 13 HE22 0.07 -0.05 -0.16 -0.04 7.69 7.51 1zflA20 PRO 14 HA -0.04 0.11 0.36 -0.51 4.44 4.36 1zflA20 PRO 14 HB2 -0.01 0.03 -0.01 -0.04 2.28 2.24 1zflA20 PRO 14 HB3 -0.02 0.06 0.14 -0.04 2.02 2.16 1zflA20 PRO 14 HG2 0.01 0.04 0.08 -0.04 2.03 2.12 1zflA20 PRO 14 HG3 0.01 0.07 0.09 -0.04 2.03 2.16 1zflA20 PRO 14 HD2 0.03 0.08 0.19 -0.04 3.68 3.94 1zflA20 PRO 14 HD3 0.04 0.16 0.24 -0.04 3.65 4.05 1zflA20 ASP 15 H 0.01 -0.11 -0.88 -0.55 8.40 6.86 1zflA20 ASP 15 HA -0.17 0.13 0.49 -0.75 4.63 4.33 1zflA20 ASP 15 HB2 -0.00 -0.08 0.22 -0.04 2.71 2.80 1zflA20 ASP 15 HB3 -0.04 0.19 -0.08 -0.04 2.70 2.73 1zflA20 GLN 16 H 0.10 0.38 0.13 -0.55 8.47 8.54 1zflA20 GLN 16 HA 0.24 0.07 0.62 -0.75 4.36 4.54 1zflA20 GLN 16 HB2 0.08 0.12 -0.28 -0.04 2.15 2.02 1zflA20 GLN 16 HB3 0.08 -0.05 -0.10 -0.04 2.02 1.91 1zflA20 GLN 16 HG2 0.04 -0.00 -0.08 -0.04 2.40 2.32 1zflA20 GLN 16 HG3 0.02 -0.03 -0.03 -0.04 2.39 2.32 1zflA20 GLN 16 HE21 -0.04 -0.05 -0.24 -0.04 6.97 6.60 1zflA20 GLN 16 HE22 -0.03 0.04 -0.33 -0.04 7.69 7.33 1zflA20 VAL 17 H -0.01 0.43 0.25 -0.55 8.24 8.36 1zflA20 VAL 17 HA 0.03 0.22 0.95 -0.75 4.13 4.58 1zflA20 VAL 17 HB -0.26 0.00 -0.06 -0.04 2.12 1.77 1zflA20 VAL 17 HG13 -0.01 0.01 -0.04 -0.04 0.97 0.88 1zflA20 VAL 17 HG23 -0.39 -0.04 -0.11 -0.04 0.95 0.38 1zflA20 CYS 18 H -0.01 0.61 0.18 -0.55 8.50 8.74 1zflA20 CYS 18 HA -0.08 0.23 1.10 -0.75 4.58 5.07 1zflA20 CYS 18 HB2 0.04 -0.03 0.02 -0.04 2.97 2.96 1zflA20 CYS 18 HB3 -0.01 -0.01 -0.04 -0.04 2.97 2.86 1zflA20 CYS 19 H -0.13 0.79 0.32 -0.55 8.50 8.94 1zflA20 CYS 19 HA -0.19 0.25 1.18 -0.75 4.58 5.06 1zflA20 CYS 19 HB2 -0.14 -0.06 -0.10 -0.04 2.97 2.63 1zflA20 CYS 19 HB3 -0.36 0.07 0.12 -0.04 2.97 2.75 1zflA20 PHE 20 H -0.24 0.47 0.35 -0.55 8.34 8.37 1zflA20 PHE 20 HA -0.27 0.28 1.04 -0.75 4.62 4.91 1zflA20 PHE 20 HB2 -0.54 -0.01 -0.01 -0.04 3.15 2.55 1zflA20 PHE 20 HB3 -0.35 -0.02 0.01 -0.04 3.06 2.67 1zflA20 PHE 20 HD2 -1.07 0.09 -0.04 -0.04 7.28 6.21 1zflA20 PHE 20 HE2 -1.13 0.02 -0.10 -0.04 7.38 6.12 1zflA20 PHE 20 HZ -0.32 -0.02 -0.09 -0.04 7.32 6.85 1zflA20 ILE 21 H 0.05 0.26 0.09 -0.55 8.25 8.10 1zflA20 ILE 21 HA 0.05 0.43 1.22 -0.75 4.18 5.13 1zflA20 ILE 21 HB -0.01 -0.20 0.20 -0.04 1.89 1.84 1zflA20 ILE 21 HG12 -0.12 0.07 -0.16 -0.04 1.49 1.24 1zflA20 ILE 21 HG13 -0.11 -0.03 -0.38 -0.04 1.21 0.64 1zflA20 ILE 21 HG23 -0.03 -0.05 -0.21 -0.04 0.93 0.59 1zflA20 ILE 21 HD13 -0.10 -0.02 -0.12 -0.04 0.88 0.59 1zflA20 CYS 22 H 0.02 0.45 0.04 -0.55 8.50 8.45 1zflA20 CYS 22 HA -0.03 0.17 0.64 -0.75 4.58 4.61 1zflA20 CYS 22 HB2 -0.13 0.16 0.18 -0.04 2.97 3.13 1zflA20 CYS 22 HB3 -0.15 -0.07 -0.25 -0.04 2.97 2.46 1zflA20 ARG 23 H -0.04 0.15 0.19 -0.55 8.46 8.21 1zflA20 ARG 23 HA -0.06 0.19 1.04 -0.75 4.34 4.76 1zflA20 ARG 23 HB2 -0.02 0.09 -0.12 -0.04 1.90 1.80 1zflA20 ARG 23 HB3 -0.02 0.07 -0.64 -0.04 1.80 1.17 1zflA20 ARG 23 HG2 -0.03 -0.06 0.02 -0.04 1.67 1.55 1zflA20 ARG 23 HG3 -0.01 0.23 -0.03 -0.04 1.67 1.81 1zflA20 ARG 23 HD2 -0.02 -0.17 -0.03 -0.04 3.22 2.96 1zflA20 ARG 23 HD3 -0.01 0.03 0.09 -0.04 3.22 3.29 1zflA20 GLY 24 H -0.04 0.02 0.13 -0.55 8.43 7.99 1zflA20 GLY 24 HA2 -0.05 0.29 0.90 -0.51 4.01 4.64 1zflA20 GLY 24 HA3 -0.04 0.02 0.36 -0.51 4.01 3.84 1zflA20 ALA 25 H -0.10 0.01 -0.32 -0.55 8.40 7.44 1zflA20 ALA 25 HA 0.05 0.10 0.49 -0.75 4.34 4.22 1zflA20 ALA 25 HB3 -0.10 -0.00 -0.05 -0.04 1.41 1.21 1zflA20 ALA 26 H 0.18 0.05 -0.03 -0.55 8.40 8.05 1zflA20 ALA 26 HA -0.05 0.06 0.28 -0.75 4.34 3.88 1zflA20 ALA 26 HB3 -0.00 0.00 -0.14 -0.04 1.41 1.23 1zflA20 PRO 27 HA -0.00 0.10 0.44 -0.51 4.44 4.47 1zflA20 PRO 27 HB2 -0.18 -0.10 0.11 -0.04 2.28 2.07 1zflA20 PRO 27 HB3 -0.06 0.11 0.06 -0.04 2.02 2.10 1zflA20 PRO 27 HG2 -0.02 -0.01 -0.07 -0.04 2.03 1.89 1zflA20 PRO 27 HG3 -0.01 0.12 0.01 -0.04 2.03 2.11 1zflA20 PRO 27 HD2 0.16 -0.18 0.16 -0.04 3.68 3.78 1zflA20 PRO 27 HD3 0.05 0.24 0.03 -0.04 3.65 3.93 1zflA20 LEU 28 H 0.02 0.18 0.27 -0.55 8.37 8.28 1zflA20 LEU 28 HA 0.11 0.09 0.83 -0.75 4.35 4.63 1zflA20 LEU 28 HB2 0.07 0.03 -0.00 -0.04 1.64 1.69 1zflA20 LEU 28 HB3 0.12 -0.04 -0.03 -0.04 1.64 1.65 1zflA20 LEU 28 HG 0.03 0.00 0.06 -0.04 1.64 1.69 1zflA20 LEU 28 HD13 0.05 0.02 -0.05 -0.04 0.93 0.91 1zflA20 LEU 28 HD23 0.02 -0.03 0.08 -0.04 0.89 0.92 1zflA20 PRO 29 HA 0.01 0.08 0.27 -0.51 4.44 4.29 1zflA20 PRO 29 HB2 0.03 -0.10 0.01 -0.04 2.28 2.17 1zflA20 PRO 29 HB3 0.04 0.02 0.13 -0.04 2.02 2.17 1zflA20 PRO 29 HG2 -0.05 -0.00 0.00 -0.04 2.03 1.94 1zflA20 PRO 29 HG3 -0.02 0.05 0.04 -0.04 2.03 2.06 1zflA20 PRO 29 HD2 0.01 0.18 0.03 -0.04 3.68 3.86 1zflA20 PRO 29 HD3 0.00 0.12 0.16 -0.04 3.65 3.90 1zflA20 SER 30 H 0.03 0.02 0.09 -0.55 8.46 8.05 1zflA20 SER 30 HA 0.02 0.18 0.54 -0.75 4.49 4.47 1zflA20 SER 30 HB2 0.03 -0.11 0.14 -0.04 3.95 3.97 1zflA20 SER 30 HB3 0.02 0.04 0.02 -0.04 3.93 3.97 1zflA20 GLU 31 H 0.03 -0.09 -0.07 -0.55 8.60 7.93 1zflA20 GLU 31 HA 0.03 0.30 0.87 -0.75 4.29 4.74 1zflA20 GLU 31 HB2 0.04 0.03 0.07 -0.04 2.09 2.19 1zflA20 GLU 31 HB3 0.03 0.09 -0.01 -0.04 1.99 2.06 1zflA20 GLU 31 HG2 0.03 -0.12 0.02 -0.04 2.34 2.24 1zflA20 GLU 31 HG3 0.04 -0.11 0.11 -0.04 2.34 2.34 1zflA20 GLY 32 H 0.05 0.03 0.09 -0.55 8.43 8.05 1zflA20 GLY 32 HA2 0.07 0.02 0.41 -0.51 4.01 3.99 1zflA20 GLY 32 HA3 0.05 0.07 0.39 -0.51 4.01 4.01 1zflA20 GLU 33 H 0.13 0.30 0.14 -0.55 8.60 8.62 1zflA20 GLU 33 HA 0.13 0.23 0.66 -0.75 4.29 4.55 1zflA20 GLU 33 HB2 0.36 -0.08 0.36 -0.04 2.09 2.69 1zflA20 GLU 33 HB3 0.27 0.02 0.23 -0.04 1.99 2.46 1zflA20 GLU 33 HG2 0.12 0.07 0.00 -0.04 2.34 2.49 1zflA20 GLU 33 HG3 0.12 -0.09 -0.13 -0.04 2.34 2.20 1zflA20 CYS 34 H 0.12 -0.04 -0.24 -0.55 8.50 7.79 1zflA20 CYS 34 HA 0.08 -0.02 -1.15 -0.75 4.58 2.74 1zflA20 CYS 34 HB2 0.42 0.08 -0.09 -0.04 2.97 3.34 1zflA20 CYS 34 HB3 -0.09 -0.01 -0.28 -0.04 2.97 2.56 1zflA20 ASN 35 H 0.34 0.25 0.25 -0.55 8.53 8.82 1zflA20 ASN 35 HA 0.18 0.21 0.90 -0.75 4.76 5.30 1zflA20 ASN 35 HB2 0.36 0.11 0.17 -0.04 2.88 3.48 1zflA20 ASN 35 HB3 0.27 -0.01 0.03 -0.04 2.79 3.03 1zflA20 ASN 35 HD21 0.11 0.11 -0.06 -0.04 7.03 7.14 1zflA20 ASN 35 HD22 0.04 -0.07 0.04 -0.04 7.74 7.71 1zflA20 PRO 36 HA 0.12 0.01 0.40 -0.51 4.44 4.46 1zflA20 PRO 36 HB2 0.07 0.00 0.17 -0.04 2.28 2.48 1zflA20 PRO 36 HB3 0.05 0.03 0.11 -0.04 2.02 2.17 1zflA20 PRO 36 HG2 0.05 0.02 0.11 -0.04 2.03 2.17 1zflA20 PRO 36 HG3 0.05 0.06 0.10 -0.04 2.03 2.19 1zflA20 PRO 36 HD2 0.09 0.08 0.22 -0.04 3.68 4.04 1zflA20 PRO 36 HD3 0.10 0.20 0.23 -0.04 3.65 4.13 1zflA20 HIS 37 H 0.16 0.31 0.27 -0.55 8.41 8.61 1zflA20 HIS 37 HA 0.03 0.06 0.65 -0.75 4.63 4.62 1zflA20 HIS 37 HB2 0.09 0.06 -0.14 -0.04 3.26 3.23 1zflA20 HIS 37 HB3 0.00 -0.10 0.07 -0.04 3.20 3.13 1zflA20 HIS 37 HD2 -0.05 -0.12 -0.04 -0.04 6.97 6.73 1zflA20 HIS 37 HE1 0.00 -0.12 0.01 -0.04 7.75 7.60 1zflA20 PRO 38 HA -0.04 -0.05 0.49 -0.51 4.44 4.32 1zflA20 PRO 38 HB2 -0.05 -0.11 0.13 -0.04 2.28 2.21 1zflA20 PRO 38 HB3 -0.03 0.05 0.11 -0.04 2.02 2.10 1zflA20 PRO 38 HG2 0.04 0.03 0.08 -0.04 2.03 2.14 1zflA20 PRO 38 HG3 0.02 0.05 0.10 -0.04 2.03 2.16 1zflA20 PRO 38 HD2 0.14 0.15 0.11 -0.04 3.68 4.04 1zflA20 PRO 38 HD3 0.06 0.07 0.08 -0.04 3.65 3.83 1zflA20 THR 39 H -0.26 0.06 -0.13 -0.55 8.28 7.40 1zflA20 THR 39 HA -0.33 0.23 0.73 -0.75 4.39 4.27 1zflA20 THR 39 HB -0.14 0.09 -0.15 -0.04 4.32 4.08 1zflA20 THR 39 HG23 -0.12 0.00 -0.12 -0.04 1.22 0.94 1zflA20 ALA 40 H -0.29 0.26 0.15 -0.55 8.40 7.97 1zflA20 ALA 40 HA -0.16 0.16 0.39 -0.75 4.34 3.97 1zflA20 ALA 40 HB3 -0.61 -0.06 -0.07 -0.04 1.41 0.63 1zflA20 PRO 41 HA -0.00 0.14 0.46 -0.51 4.44 4.53 1zflA20 PRO 41 HB2 0.15 0.06 -0.00 -0.04 2.28 2.45 1zflA20 PRO 41 HB3 0.06 0.06 0.12 -0.04 2.02 2.22 1zflA20 PRO 41 HG2 0.16 0.08 0.05 -0.04 2.03 2.27 1zflA20 PRO 41 HG3 0.07 0.06 0.05 -0.04 2.03 2.18 1zflA20 PRO 41 HD2 0.23 0.11 0.15 -0.04 3.68 4.13 1zflA20 PRO 41 HD3 0.08 0.17 0.22 -0.04 3.65 4.08 1zflA20 TRP 42 H -0.30 -0.10 -0.51 -0.55 7.97 6.51 1zflA20 TRP 42 HA -0.04 0.21 0.76 -0.75 4.62 4.80 1zflA20 TRP 42 HB2 -0.05 0.09 -0.10 -0.04 3.23 3.12 1zflA20 TRP 42 HB3 -0.04 0.06 -0.20 -0.04 3.23 3.02 1zflA20 TRP 42 HD1 -0.00 -0.01 -0.08 -0.04 7.22 7.09 1zflA20 TRP 42 HE1 0.02 0.04 -0.06 -0.04 10.20 10.16 1zflA20 TRP 42 HE3 -0.09 0.01 -0.51 -0.04 7.59 6.96 1zflA20 TRP 42 HZ2 -0.09 0.00 -0.15 -0.04 7.44 7.15 1zflA20 TRP 42 HZ3 -0.17 0.26 -0.17 -0.04 7.13 7.01 1zflA20 TRP 42 HH2 -0.18 -0.06 -0.28 -0.04 7.19 6.63 1zflA20 CYS 43 H -1.43 -0.04 -0.11 -0.55 8.50 6.38 1zflA20 CYS 43 HA -1.01 0.10 0.18 -0.75 4.58 3.10 1zflA20 CYS 43 HB2 -0.72 -0.12 -0.10 -0.04 2.97 1.98 1zflA20 CYS 43 HB3 -0.52 0.13 -0.19 -0.04 2.97 2.34 1zflA20 ARG 44 H -0.24 -0.06 -0.58 -0.55 8.46 7.03 1zflA20 ARG 44 HA -0.10 0.26 0.81 -0.75 4.34 4.56 1zflA20 ARG 44 HB2 -0.15 -0.05 -0.08 -0.04 1.90 1.59 1zflA20 ARG 44 HB3 -0.09 0.01 -0.09 -0.04 1.80 1.60 1zflA20 ARG 44 HG2 -0.06 0.06 0.06 -0.04 1.67 1.70 1zflA20 ARG 44 HG3 -0.08 0.01 -0.04 -0.04 1.67 1.53 1zflA20 ARG 44 HD2 -0.04 -0.00 -0.03 -0.04 3.22 3.10 1zflA20 ARG 44 HD3 -0.05 -0.03 -0.08 -0.04 3.22 3.01 1zflA20 GLU 45 H -0.05 -0.10 -0.29 -0.55 8.60 7.61 1zflA20 GLU 45 HA 0.00 0.03 0.31 -0.75 4.29 3.88 1zflA20 GLU 45 HB2 0.03 0.01 -0.09 -0.04 2.09 2.00 1zflA20 GLU 45 HB3 0.08 0.00 0.05 -0.04 1.99 2.08 1zflA20 GLU 45 HG2 0.02 -0.05 0.09 -0.04 2.34 2.36 1zflA20 GLU 45 HG3 0.03 0.03 0.09 -0.04 2.34 2.45 1zflA20 GLY 46 H 0.07 0.42 -0.54 -0.55 8.43 7.83 1zflA20 GLY 46 HA2 0.03 0.17 0.70 -0.51 4.01 4.40 1zflA20 GLY 46 HA3 0.06 -0.05 0.29 -0.51 4.01 3.80 1zflA20 ALA 47 H 0.01 0.41 -0.25 -0.55 8.40 8.03 1zflA20 ALA 47 HA 0.03 0.11 0.85 -0.75 4.34 4.57 1zflA20 ALA 47 HB3 -0.03 0.01 -0.27 -0.04 1.41 1.08 1zflA20 VAL 48 H 0.03 0.16 0.07 -0.55 8.24 7.95 1zflA20 VAL 48 HA 0.02 0.07 0.45 -0.75 4.13 3.91 1zflA20 VAL 48 HB 0.02 -0.00 0.12 -0.04 2.12 2.22 1zflA20 VAL 48 HG13 0.04 0.03 0.20 -0.04 0.97 1.20 1zflA20 VAL 48 HG23 0.02 0.00 -0.06 -0.04 0.95 0.88 1zflA20 GLU 49 H 0.07 0.22 0.17 -0.55 8.60 8.51 1zflA20 GLU 49 HA 0.09 -0.11 0.46 -0.75 4.29 3.98 1zflA20 GLU 49 HB2 0.05 0.01 -0.47 -0.04 2.09 1.63 1zflA20 GLU 49 HB3 0.07 0.05 -0.10 -0.04 1.99 1.97 1zflA20 GLU 49 HG2 0.07 -0.13 0.22 -0.04 2.34 2.46 1zflA20 GLU 49 HG3 0.04 0.07 0.16 -0.04 2.34 2.57 1zflA20 TRP 50 H 0.25 0.27 0.19 -0.55 7.97 8.14 1zflA20 TRP 50 HA 0.04 0.16 0.99 -0.75 4.62 5.06 1zflA20 TRP 50 HB2 0.06 -0.15 0.04 -0.04 3.23 3.14 1zflA20 TRP 50 HB3 0.15 0.22 0.04 -0.04 3.23 3.60 1zflA20 TRP 50 HD1 0.00 0.05 0.02 -0.04 7.22 7.25 1zflA20 TRP 50 HE1 0.14 -0.02 -0.02 -0.04 10.20 10.26 1zflA20 TRP 50 HE3 0.30 0.17 -0.09 -0.04 7.59 7.94 1zflA20 TRP 50 HZ2 0.22 -0.03 -0.03 -0.04 7.44 7.56 1zflA20 TRP 50 HZ3 0.33 -0.07 -0.11 -0.04 7.13 7.25 1zflA20 TRP 50 HH2 0.11 -0.02 -0.05 -0.04 7.19 7.19 1zflA20 VAL 51 H -1.05 0.04 0.12 -0.55 8.24 6.80 1zflA20 VAL 51 HA -0.13 0.11 0.47 -0.75 4.13 3.83 1zflA20 VAL 51 HB -0.29 0.09 0.06 -0.04 2.12 1.94 1zflA20 VAL 51 HG13 -0.31 -0.00 0.02 -0.04 0.97 0.63 1zflA20 VAL 51 HG23 -1.26 -0.02 -0.02 -0.04 0.95 -0.39 1zflA20 PRO 52 HA 0.14 -0.03 0.34 -0.51 4.44 4.38 1zflA20 PRO 52 HB2 0.02 0.04 0.04 -0.04 2.28 2.34 1zflA20 PRO 52 HB3 0.06 0.05 0.06 -0.04 2.02 2.15 1zflA20 PRO 52 HG2 -0.01 0.02 0.07 -0.04 2.03 2.08 1zflA20 PRO 52 HG3 0.02 0.05 0.09 -0.04 2.03 2.15 1zflA20 PRO 52 HD2 -0.09 0.06 0.17 -0.04 3.68 3.79 1zflA20 PRO 52 HD3 -0.03 0.14 0.20 -0.04 3.65 3.92 1zflA20 TYR 53 H 0.33 -0.07 0.15 -0.55 8.29 8.14 1zflA20 TYR 53 HA 0.37 0.20 0.46 -0.75 4.56 4.83 1zflA20 TYR 53 HB2 0.22 -0.02 0.20 -0.04 3.06 3.42 1zflA20 TYR 53 HB3 0.11 -0.28 0.04 -0.04 2.98 2.81 1zflA20 TYR 53 HD2 0.23 -0.09 0.02 -0.04 7.15 7.27 1zflA20 TYR 53 HE2 -0.18 -0.08 -0.04 -0.04 6.85 6.51 1zflA20 SER 54 H -0.82 0.16 0.13 -0.55 8.46 7.37 1zflA20 SER 54 HA -0.07 0.14 0.38 -0.75 4.49 4.19 1zflA20 SER 54 HB2 -0.46 0.03 0.15 -0.04 3.95 3.64 1zflA20 SER 54 HB3 -0.12 0.03 -0.02 -0.04 3.93 3.78 1zflA20 THR 55 H 0.17 -0.17 -0.18 -0.55 8.28 7.55 1zflA20 THR 55 HA 0.05 0.27 0.87 -0.75 4.39 4.83 1zflA20 THR 55 HB 0.07 0.15 -0.04 -0.04 4.32 4.46 1zflA20 THR 55 HG23 0.03 0.02 -0.10 -0.04 1.22 1.12 1zflA20 GLY 56 H 0.34 -0.12 -0.09 -0.55 8.43 8.01 1zflA20 GLY 56 HA2 0.15 0.02 0.34 -0.51 4.01 4.01 1zflA20 GLY 56 HA3 0.09 0.18 0.53 -0.51 4.01 4.30 1zflA20 GLN 57 H 0.25 -0.03 0.15 -0.55 8.47 8.30 1zflA20 GLN 57 HA -0.05 0.11 0.99 -0.75 4.36 4.66 1zflA20 GLN 57 HB2 -0.18 0.03 0.01 -0.04 2.15 1.97 1zflA20 GLN 57 HB3 -0.64 -0.13 0.01 -0.04 2.02 1.22 1zflA20 GLN 57 HG2 0.60 -0.05 0.03 -0.04 2.40 2.95 1zflA20 GLN 57 HG3 0.32 0.26 -0.05 -0.04 2.39 2.89 1zflA20 GLN 57 HE21 0.39 0.80 0.03 -0.04 6.97 8.16 1zflA20 GLN 57 HE22 0.18 -0.11 -0.14 -0.04 7.69 7.59 1zflA20 CYS 58 H 0.10 0.04 0.13 -0.55 8.50 8.23 1zflA20 CYS 58 HA 0.12 0.13 0.68 -0.75 4.58 4.74 1zflA20 CYS 58 HB2 0.04 -0.01 -0.17 -0.04 2.97 2.79 1zflA20 CYS 58 HB3 0.04 -0.01 0.30 -0.04 2.97 3.25 1zflA20 ARG 59 H 0.05 0.18 0.23 -0.55 8.46 8.36 1zflA20 ARG 59 HA 0.13 -0.29 0.68 -0.75 4.34 4.10 1zflA20 ARG 59 HB2 0.02 0.14 -0.22 -0.04 1.90 1.80 1zflA20 ARG 59 HB3 0.04 0.09 0.15 -0.04 1.80 2.03 1zflA20 ARG 59 HG2 -0.02 -0.12 0.15 -0.04 1.67 1.64 1zflA20 ARG 59 HG3 -0.04 0.12 -0.02 -0.04 1.67 1.70 1zflA20 ARG 59 HD2 0.01 0.06 0.11 -0.04 3.22 3.36 1zflA20 ARG 59 HD3 0.00 -0.08 0.12 -0.04 3.22 3.23 1zflA20 THR 60 H 0.11 0.05 0.01 -0.55 8.28 7.91 1zflA20 THR 60 HA -0.30 0.38 1.08 -0.75 4.39 4.80 1zflA20 THR 60 HB -0.04 -0.05 -0.02 -0.04 4.32 4.17 1zflA20 THR 60 HG23 -1.55 -0.01 -0.23 -0.04 1.22 -0.62 1zflA20 THR 61 H -0.31 0.76 0.35 -0.55 8.28 8.53 1zflA20 THR 61 HA -0.01 0.06 0.87 -0.75 4.39 4.56 1zflA20 THR 61 HB 0.05 0.03 0.00 -0.04 4.32 4.36 1zflA20 THR 61 HG23 0.03 -0.01 -0.13 -0.04 1.22 1.08 1zflA20 CYS 62 H -0.01 0.17 0.21 -0.55 8.50 8.32 1zflA20 CYS 62 HA -0.06 0.23 1.17 -0.75 4.58 5.17 1zflA20 CYS 62 HB2 -0.04 -0.04 0.05 -0.04 2.97 2.91 1zflA20 CYS 62 HB3 -0.04 0.02 -0.03 -0.04 2.97 2.88 1zflA20 ILE 63 H -0.16 0.45 0.30 -0.55 8.25 8.29 1zflA20 ILE 63 HA -0.19 0.18 0.67 -0.75 4.18 4.09 1zflA20 ILE 63 HB -0.45 0.05 -0.09 -0.04 1.89 1.36 1zflA20 ILE 63 HG12 -0.47 -0.09 0.22 -0.04 1.49 1.11 1zflA20 ILE 63 HG13 -0.87 -0.03 -0.10 -0.04 1.21 0.18 1zflA20 ILE 63 HG23 -0.46 0.01 -0.21 -0.04 0.93 0.23 1zflA20 ILE 63 HD13 -1.28 -0.05 -0.34 -0.04 0.88 -0.83 1zflA20 PRO 64 HA 0.00 -0.00 0.70 -0.51 4.44 4.62 1zflA20 PRO 64 HB2 -0.00 0.07 -0.13 -0.04 2.28 2.17 1zflA20 PRO 64 HB3 -0.01 -0.03 0.05 -0.04 2.02 1.99 1zflA20 PRO 64 HG2 -0.05 0.18 0.03 -0.04 2.03 2.14 1zflA20 PRO 64 HG3 -0.04 0.01 0.03 -0.04 2.03 1.99 1zflA20 PRO 64 HD2 -0.13 0.16 0.18 -0.04 3.68 3.84 1zflA20 PRO 64 HD3 -0.09 0.12 0.12 -0.04 3.65 3.76 1zflA20 TYR 65 H 0.25 0.12 0.09 -0.55 8.29 8.20 1zflA20 TYR 65 HA -0.07 0.11 0.36 -0.75 4.56 4.20 1zflA20 TYR 65 HB2 -0.03 -0.13 0.16 -0.04 3.06 3.02 1zflA20 TYR 65 HB3 -0.03 0.07 0.00 -0.04 2.98 2.98 1zflA20 TYR 65 HD2 -0.03 -0.01 -0.12 -0.04 7.15 6.95 1zflA20 TYR 65 HE2 -0.00 -0.00 -0.19 -0.04 6.85 6.61 1zflA20 VAL 66 H 0.15 -0.05 0.08 -0.55 8.24 7.87 1zflA20 VAL 66 HA 0.03 0.26 0.84 -0.75 4.13 4.51 1zflA20 VAL 66 HB 0.04 -0.00 -0.01 -0.04 2.12 2.11 1zflA20 VAL 66 HG13 0.02 -0.05 0.01 -0.04 0.97 0.91 1zflA20 VAL 66 HG23 0.01 0.00 0.00 -0.04 0.95 0.93 1zflA20 GLU 67 H 0.06 -0.16 -0.03 -0.55 8.60 7.92 1zflA20 GLU 67 HA 0.02 0.11 0.20 -0.75 4.29 3.86 1zflA20 GLU 67 HB2 0.04 -0.04 0.10 -0.04 2.09 2.14 1zflA20 GLU 67 HB3 0.02 0.04 0.07 -0.04 1.99 2.07 1zflA20 GLU 67 HG2 0.03 0.03 0.06 -0.04 2.34 2.42 1zflA20 GLU 67 HG3 0.02 0.03 0.03 -0.04 2.34 2.38