============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. TYR 9 0.840 4.829 -9.175 0.171 -99.200 -91.000 TYR 14 0.840 0.164 -6.011 -11.438 -99.200 -91.000 TYR 19 0.840 5.317 -2.698 -12.138 -99.200 -91.000 PHE 27 1.000 3.814 -9.355 4.547 -99.200 -91.000 HIS 79 0.900 -4.566 -11.868 -2.499 -99.200 -91.000 PHE 95 1.000 -13.290 7.068 -0.769 -99.200 -91.000 TYR 103 0.840 7.858 13.713 -3.632 -99.200 -91.000 TRP 109 1.040 8.952 3.488 1.052 -99.200 -91.000 TRP6 109 1.020 6.874 2.376 1.444 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zdvA20 GLY 25 HA2 0.01 -0.10 0.20 -0.51 4.01 3.61 1zdvA20 GLY 25 HA3 0.02 -0.06 0.20 -0.51 4.01 3.66 1zdvA20 GLN 26 H 0.01 0.05 0.10 -0.55 8.47 8.08 1zdvA20 GLN 26 HA 0.00 -0.00 0.32 -0.75 4.36 3.93 1zdvA20 GLN 26 HB2 -0.00 -0.11 0.23 -0.04 2.15 2.23 1zdvA20 GLN 26 HB3 0.00 -0.05 0.07 -0.04 2.02 1.99 1zdvA20 GLN 26 HG2 0.00 -0.05 -0.24 -0.04 2.40 2.07 1zdvA20 GLN 26 HG3 -0.00 0.16 0.00 -0.04 2.39 2.51 1zdvA20 GLN 26 HE21 -0.01 0.51 0.18 -0.04 6.97 7.60 1zdvA20 GLN 26 HE22 -0.01 -0.09 0.08 -0.04 7.69 7.62 1zdvA20 GLU 27 H -0.01 0.12 0.18 -0.55 8.60 8.34 1zdvA20 GLU 27 HA -0.01 0.20 0.86 -0.75 4.29 4.59 1zdvA20 GLU 27 HB2 -0.01 -0.05 -0.16 -0.04 2.09 1.82 1zdvA20 GLU 27 HB3 -0.02 -0.04 0.13 -0.04 1.99 2.02 1zdvA20 GLU 27 HG2 -0.05 -0.02 0.02 -0.04 2.34 2.25 1zdvA20 GLU 27 HG3 -0.03 -0.07 0.08 -0.04 2.34 2.28 1zdvA20 LEU 28 H -0.04 0.11 0.07 -0.55 8.37 7.96 1zdvA20 LEU 28 HA -0.05 0.13 0.55 -0.75 4.35 4.22 1zdvA20 LEU 28 HB2 -0.02 -0.02 0.11 -0.04 1.64 1.67 1zdvA20 LEU 28 HB3 -0.02 0.12 -0.05 -0.04 1.64 1.65 1zdvA20 LEU 28 HG -0.00 -0.02 -0.05 -0.04 1.64 1.53 1zdvA20 LEU 28 HD13 0.00 0.00 -0.29 -0.04 0.93 0.60 1zdvA20 LEU 28 HD23 -0.00 -0.03 -0.02 -0.04 0.89 0.80 1zdvA20 PRO 29 HA -0.47 0.07 0.26 -0.51 4.44 3.79 1zdvA20 PRO 29 HB2 -0.28 0.04 -0.08 -0.04 2.28 1.93 1zdvA20 PRO 29 HB3 -0.50 -0.01 -0.02 -0.04 2.02 1.45 1zdvA20 PRO 29 HG2 -0.13 0.06 0.03 -0.04 2.03 1.95 1zdvA20 PRO 29 HG3 -0.15 -0.03 0.00 -0.04 2.03 1.80 1zdvA20 PRO 29 HD2 -0.09 0.16 0.04 -0.04 3.68 3.75 1zdvA20 PRO 29 HD3 -0.11 -0.00 0.07 -0.04 3.65 3.57 1zdvA20 PRO 30 HA -0.06 0.18 0.76 -0.51 4.44 4.82 1zdvA20 PRO 30 HB2 0.05 0.03 0.07 -0.04 2.28 2.39 1zdvA20 PRO 30 HB3 0.02 0.06 0.05 -0.04 2.02 2.10 1zdvA20 PRO 30 HG2 0.18 -0.01 -0.19 -0.04 2.03 1.97 1zdvA20 PRO 30 HG3 0.24 0.04 -0.06 -0.04 2.03 2.20 1zdvA20 PRO 30 HD2 -0.91 0.00 0.08 -0.04 3.68 2.81 1zdvA20 PRO 30 HD3 -0.15 0.25 0.12 -0.04 3.65 3.84 1zdvA20 GLY 31 H -0.30 0.13 -0.02 -0.55 8.43 7.69 1zdvA20 GLY 31 HA2 -0.09 0.03 0.44 -0.51 4.01 3.88 1zdvA20 GLY 31 HA3 -0.02 0.17 0.79 -0.51 4.01 4.44 1zdvA20 THR 32 H 0.11 0.35 -0.05 -0.55 8.28 8.13 1zdvA20 THR 32 HA 0.37 0.21 0.89 -0.75 4.39 5.11 1zdvA20 THR 32 HB 0.06 -0.00 -0.03 -0.04 4.32 4.30 1zdvA20 THR 32 HG23 0.00 -0.02 -0.35 -0.04 1.22 0.81 1zdvA20 TYR 33 H 0.26 0.73 0.26 -0.55 8.29 8.99 1zdvA20 TYR 33 HA 0.05 0.11 0.72 -0.75 4.56 4.69 1zdvA20 TYR 33 HB2 0.03 0.05 0.04 -0.04 3.06 3.14 1zdvA20 TYR 33 HB3 0.23 -0.00 -0.28 -0.04 2.98 2.89 1zdvA20 TYR 33 HD2 -0.32 0.11 -0.10 -0.04 7.15 6.80 1zdvA20 TYR 33 HE2 -0.43 0.00 -0.24 -0.04 6.85 6.14 1zdvA20 ARG 34 H 0.00 0.19 0.12 -0.55 8.46 8.21 1zdvA20 ARG 34 HA -0.17 0.13 0.63 -0.75 4.34 4.18 1zdvA20 ARG 34 HB2 -0.03 -0.05 0.03 -0.04 1.90 1.81 1zdvA20 ARG 34 HB3 -0.02 0.03 0.09 -0.04 1.80 1.86 1zdvA20 ARG 34 HG2 -0.01 0.01 -0.14 -0.04 1.67 1.50 1zdvA20 ARG 34 HG3 -0.03 0.08 -0.38 -0.04 1.67 1.30 1zdvA20 ARG 34 HD2 0.00 0.09 -0.18 -0.04 3.22 3.09 1zdvA20 ARG 34 HD3 -0.02 -0.18 -0.39 -0.04 3.22 2.58 1zdvA20 VAL 35 H -0.19 0.46 0.10 -0.55 8.24 8.07 1zdvA20 VAL 35 HA -0.04 0.17 0.38 -0.75 4.13 3.88 1zdvA20 VAL 35 HB -0.02 0.07 -0.37 -0.04 2.12 1.76 1zdvA20 VAL 35 HG13 -0.01 -0.01 -0.38 -0.04 0.97 0.53 1zdvA20 VAL 35 HG23 -0.47 -0.00 -0.50 -0.04 0.95 -0.05 1zdvA20 ASP 36 H 0.06 0.45 0.17 -0.55 8.40 8.53 1zdvA20 ASP 36 HA 0.21 0.14 0.93 -0.75 4.63 5.15 1zdvA20 ASP 36 HB2 0.19 0.08 0.22 -0.04 2.71 3.16 1zdvA20 ASP 36 HB3 0.45 0.01 0.03 -0.04 2.70 3.16 1zdvA20 ILE 37 H 0.07 0.75 0.46 -0.55 8.25 8.98 1zdvA20 ILE 37 HA 0.07 0.06 0.85 -0.75 4.18 4.41 1zdvA20 ILE 37 HB -0.08 -0.13 0.21 -0.04 1.89 1.84 1zdvA20 ILE 37 HG12 0.02 0.00 0.01 -0.04 1.49 1.48 1zdvA20 ILE 37 HG13 -0.04 -0.01 -0.01 -0.04 1.21 1.12 1zdvA20 ILE 37 HG23 -0.02 0.01 -0.04 -0.04 0.93 0.84 1zdvA20 ILE 37 HD13 0.01 0.04 -0.01 -0.04 0.88 0.88 1zdvA20 TYR 38 H 0.15 0.75 0.43 -0.55 8.29 9.06 1zdvA20 TYR 38 HA 0.00 0.18 0.87 -0.75 4.56 4.86 1zdvA20 TYR 38 HB2 0.05 -0.02 -0.14 -0.04 3.06 2.91 1zdvA20 TYR 38 HB3 0.05 -0.10 -0.13 -0.04 2.98 2.76 1zdvA20 TYR 38 HD2 0.10 -0.03 -0.43 -0.04 7.15 6.75 1zdvA20 TYR 38 HE2 0.09 0.12 -0.25 -0.04 6.85 6.78 1zdvA20 LEU 39 H -0.00 0.90 0.25 -0.55 8.37 8.97 1zdvA20 LEU 39 HA 0.08 0.17 0.66 -0.75 4.35 4.50 1zdvA20 LEU 39 HB2 -0.00 0.02 -0.14 -0.04 1.64 1.48 1zdvA20 LEU 39 HB3 -0.04 0.08 -0.04 -0.04 1.64 1.60 1zdvA20 LEU 39 HG 0.03 -0.18 -0.12 -0.04 1.64 1.33 1zdvA20 LEU 39 HD13 0.01 -0.01 -0.15 -0.04 0.93 0.74 1zdvA20 LEU 39 HD23 -0.00 0.07 -0.18 -0.04 0.89 0.73 1zdvA20 ASN 40 H 0.07 0.35 0.19 -0.55 8.53 8.59 1zdvA20 ASN 40 HA 0.06 -0.02 0.42 -0.75 4.76 4.47 1zdvA20 ASN 40 HB2 0.02 0.14 -0.01 -0.04 2.88 2.99 1zdvA20 ASN 40 HB3 0.03 0.01 0.21 -0.04 2.79 3.00 1zdvA20 ASN 40 HD21 0.02 0.00 0.02 -0.04 7.03 7.04 1zdvA20 ASN 40 HD22 0.03 0.44 0.13 -0.04 7.74 8.30 1zdvA20 ASN 41 H 0.12 0.08 -0.12 -0.55 8.53 8.07 1zdvA20 ASN 41 HA 0.20 -0.03 0.18 -0.75 4.76 4.35 1zdvA20 ASN 41 HB2 0.07 0.07 -0.32 -0.04 2.88 2.66 1zdvA20 ASN 41 HB3 0.10 0.01 0.14 -0.04 2.79 3.00 1zdvA20 ASN 41 HD21 0.07 -0.09 -0.01 -0.04 7.03 6.95 1zdvA20 ASN 41 HD22 0.04 0.01 -0.03 -0.04 7.74 7.71 1zdvA20 GLY 42 H 0.11 0.50 -0.54 -0.55 8.43 7.95 1zdvA20 GLY 42 HA2 0.06 0.06 0.88 -0.51 4.01 4.50 1zdvA20 GLY 42 HA3 -0.03 0.11 0.30 -0.51 4.01 3.89 1zdvA20 TYR 43 H -0.23 0.10 0.16 -0.55 8.29 7.77 1zdvA20 TYR 43 HA -1.41 0.07 0.59 -0.75 4.56 3.07 1zdvA20 TYR 43 HB2 -0.44 -0.02 0.09 -0.04 3.06 2.65 1zdvA20 TYR 43 HB3 -0.25 -0.01 0.09 -0.04 2.98 2.77 1zdvA20 TYR 43 HD2 -0.14 0.01 -0.07 -0.04 7.15 6.90 1zdvA20 TYR 43 HE2 -0.03 -0.01 -0.13 -0.04 6.85 6.64 1zdvA20 MET 44 H -0.94 0.47 0.24 -0.55 8.47 7.69 1zdvA20 MET 44 HA -0.46 0.19 0.80 -0.75 4.52 4.30 1zdvA20 MET 44 HB2 -0.29 -0.03 -0.10 -0.04 2.15 1.69 1zdvA20 MET 44 HB3 -0.26 -0.02 -0.03 -0.04 2.03 1.68 1zdvA20 MET 44 HG2 -0.22 0.03 -0.38 -0.04 2.63 2.02 1zdvA20 MET 44 HG3 -0.13 -0.04 -0.20 -0.04 2.56 2.14 1zdvA20 MET 44 HE3 -0.10 0.02 -0.07 -0.04 2.10 1.91 1zdvA20 ALA 45 H -0.48 0.25 0.26 -0.55 8.40 7.88 1zdvA20 ALA 45 HA -0.24 0.18 0.81 -0.75 4.34 4.34 1zdvA20 ALA 45 HB3 -0.10 0.02 -0.08 -0.04 1.41 1.20 1zdvA20 THR 46 H 0.09 0.22 0.09 -0.55 8.28 8.12 1zdvA20 THR 46 HA 0.09 0.33 1.12 -0.75 4.39 5.17 1zdvA20 THR 46 HB 0.11 -0.02 0.17 -0.04 4.32 4.54 1zdvA20 THR 46 HG23 0.05 0.00 -0.23 -0.04 1.22 1.00 1zdvA20 ARG 47 H 0.02 0.39 0.20 -0.55 8.46 8.51 1zdvA20 ARG 47 HA 0.03 0.08 0.66 -0.75 4.34 4.36 1zdvA20 ARG 47 HB2 0.15 0.03 -0.04 -0.04 1.90 1.99 1zdvA20 ARG 47 HB3 0.12 0.04 0.11 -0.04 1.80 2.03 1zdvA20 ARG 47 HG2 0.08 -0.14 -0.44 -0.04 1.67 1.13 1zdvA20 ARG 47 HG3 0.20 0.00 -0.04 -0.04 1.67 1.80 1zdvA20 ARG 47 HD2 0.14 -0.01 0.02 -0.04 3.22 3.33 1zdvA20 ARG 47 HD3 0.10 -0.05 0.13 -0.04 3.22 3.36 1zdvA20 ASP 48 H -0.02 0.09 0.08 -0.55 8.40 8.01 1zdvA20 ASP 48 HA -0.10 0.06 0.36 -0.75 4.63 4.19 1zdvA20 ASP 48 HB2 -0.08 -0.13 -0.10 -0.04 2.71 2.36 1zdvA20 ASP 48 HB3 -0.08 0.06 -0.24 -0.04 2.70 2.40 1zdvA20 VAL 49 H -0.20 0.66 0.24 -0.55 8.24 8.39 1zdvA20 VAL 49 HA -0.08 0.12 0.77 -0.75 4.13 4.19 1zdvA20 VAL 49 HB -0.45 0.00 0.10 -0.04 2.12 1.74 1zdvA20 VAL 49 HG13 0.06 0.02 -0.07 -0.04 0.97 0.94 1zdvA20 VAL 49 HG23 -0.18 0.03 -0.11 -0.04 0.95 0.65 1zdvA20 THR 50 H -0.06 0.22 0.16 -0.55 8.28 8.04 1zdvA20 THR 50 HA 0.26 0.19 1.00 -0.75 4.39 5.09 1zdvA20 THR 50 HB -0.05 -0.06 0.14 -0.04 4.32 4.31 1zdvA20 THR 50 HG23 0.02 0.04 0.03 -0.04 1.22 1.26 1zdvA20 PHE 51 H 0.44 0.57 0.33 -0.55 8.34 9.12 1zdvA20 PHE 51 HA 0.03 0.15 0.63 -0.75 4.62 4.67 1zdvA20 PHE 51 HB2 0.00 -0.03 -0.25 -0.04 3.15 2.83 1zdvA20 PHE 51 HB3 0.07 -0.01 -0.28 -0.04 3.06 2.80 1zdvA20 PHE 51 HD2 0.02 -0.01 -0.22 -0.04 7.28 7.03 1zdvA20 PHE 51 HE2 -0.11 -0.01 -0.27 -0.04 7.38 6.95 1zdvA20 PHE 51 HZ -0.30 0.05 -0.13 -0.04 7.32 6.91 1zdvA20 ASN 52 H 0.08 0.55 0.29 -0.55 8.53 8.91 1zdvA20 ASN 52 HA -0.16 0.03 0.38 -0.75 4.76 4.26 1zdvA20 ASN 52 HB2 -0.04 -0.05 0.16 -0.04 2.88 2.91 1zdvA20 ASN 52 HB3 -0.05 0.15 0.12 -0.04 2.79 2.96 1zdvA20 ASN 52 HD21 0.02 0.05 -0.49 -0.04 7.03 6.58 1zdvA20 ASN 52 HD22 0.03 -0.01 -0.17 -0.04 7.74 7.55 1zdvA20 THR 53 H -0.06 0.13 0.12 -0.55 8.28 7.93 1zdvA20 THR 53 HA -0.02 -0.02 0.05 -0.75 4.39 3.65 1zdvA20 THR 53 HB -0.02 0.05 0.06 -0.04 4.32 4.36 1zdvA20 THR 53 HG23 -0.02 0.02 -0.08 -0.04 1.22 1.10 1zdvA20 GLY 54 H 0.01 0.59 0.13 -0.55 8.43 8.61 1zdvA20 GLY 54 HA2 0.01 0.12 0.67 -0.51 4.01 4.30 1zdvA20 GLY 54 HA3 0.02 -0.06 0.36 -0.51 4.01 3.82 1zdvA20 ASP 55 H 0.02 0.15 -0.02 -0.55 8.40 8.00 1zdvA20 ASP 55 HA 0.01 0.09 0.64 -0.75 4.63 4.61 1zdvA20 ASP 55 HB2 0.01 0.09 -0.19 -0.04 2.71 2.58 1zdvA20 ASP 55 HB3 0.01 -0.03 0.11 -0.04 2.70 2.75 1zdvA20 SER 56 H 0.02 0.28 0.15 -0.55 8.46 8.36 1zdvA20 SER 56 HA 0.03 0.15 0.48 -0.75 4.49 4.39 1zdvA20 SER 56 HB2 0.04 -0.01 -0.46 -0.04 3.95 3.49 1zdvA20 SER 56 HB3 0.05 -0.08 0.06 -0.04 3.93 3.92 1zdvA20 GLU 57 H 0.04 0.19 0.12 -0.55 8.60 8.40 1zdvA20 GLU 57 HA 0.02 0.09 0.43 -0.75 4.29 4.08 1zdvA20 GLU 57 HB2 0.05 0.13 -0.00 -0.04 2.09 2.22 1zdvA20 GLU 57 HB3 0.04 0.01 0.14 -0.04 1.99 2.14 1zdvA20 GLU 57 HG2 0.08 -0.10 0.13 -0.04 2.34 2.40 1zdvA20 GLU 57 HG3 0.10 0.10 0.02 -0.04 2.34 2.53 1zdvA20 GLN 58 H 0.05 0.08 -0.20 -0.55 8.47 7.85 1zdvA20 GLN 58 HA 0.02 0.47 0.69 -0.75 4.36 4.79 1zdvA20 GLN 58 HB2 0.05 -0.04 0.05 -0.04 2.15 2.17 1zdvA20 GLN 58 HB3 0.02 -0.08 0.24 -0.04 2.02 2.17 1zdvA20 GLN 58 HG2 0.04 0.40 -0.03 -0.04 2.40 2.76 1zdvA20 GLN 58 HG3 0.07 -0.16 -0.06 -0.04 2.39 2.20 1zdvA20 GLN 58 HE21 -0.00 -0.06 -0.01 -0.04 6.97 6.85 1zdvA20 GLN 58 HE22 0.02 0.03 -0.00 -0.04 7.69 7.69 1zdvA20 GLY 59 H 0.02 0.37 -0.73 -0.55 8.43 7.55 1zdvA20 GLY 59 HA2 0.01 -0.03 0.28 -0.51 4.01 3.75 1zdvA20 GLY 59 HA3 -0.00 0.11 0.37 -0.51 4.01 3.98 1zdvA20 ILE 60 H 0.02 0.51 -0.90 -0.55 8.25 7.33 1zdvA20 ILE 60 HA 0.02 0.12 0.22 -0.75 4.18 3.78 1zdvA20 ILE 60 HB 0.06 0.01 -0.24 -0.04 1.89 1.67 1zdvA20 ILE 60 HG12 0.03 0.17 -0.03 -0.04 1.49 1.62 1zdvA20 ILE 60 HG13 0.18 -0.02 -0.14 -0.04 1.21 1.20 1zdvA20 ILE 60 HG23 -0.15 -0.01 -0.25 -0.04 0.93 0.49 1zdvA20 ILE 60 HD13 -0.13 -0.02 -0.16 -0.04 0.88 0.53 1zdvA20 VAL 61 H 0.08 0.73 0.31 -0.55 8.24 8.81 1zdvA20 VAL 61 HA 0.10 0.20 0.79 -0.75 4.13 4.46 1zdvA20 VAL 61 HB 0.06 0.02 0.01 -0.04 2.12 2.17 1zdvA20 VAL 61 HG13 0.04 0.03 -0.20 -0.04 0.97 0.80 1zdvA20 VAL 61 HG23 0.05 0.03 -0.06 -0.04 0.95 0.92 1zdvA20 PRO 62 HA 0.21 0.15 0.69 -0.51 4.44 4.98 1zdvA20 PRO 62 HB2 0.11 0.07 -0.11 -0.04 2.28 2.31 1zdvA20 PRO 62 HB3 0.07 0.01 -0.04 -0.04 2.02 2.02 1zdvA20 PRO 62 HG2 0.08 0.00 0.07 -0.04 2.03 2.15 1zdvA20 PRO 62 HG3 0.07 0.05 0.01 -0.04 2.03 2.11 1zdvA20 PRO 62 HD2 0.08 -0.01 0.25 -0.04 3.68 3.96 1zdvA20 PRO 62 HD3 0.09 0.22 0.18 -0.04 3.65 4.10 1zdvA20 CYS 63 H 0.14 0.77 0.30 -0.55 8.50 9.16 1zdvA20 CYS 63 HA 0.11 -0.01 0.50 -0.75 4.58 4.41 1zdvA20 CYS 63 HB2 0.02 -0.02 0.22 -0.04 2.97 3.14 1zdvA20 CYS 63 HB3 0.05 -0.03 0.01 -0.04 2.97 2.95 1zdvA20 LEU 64 H 0.14 0.32 0.25 -0.55 8.37 8.54 1zdvA20 LEU 64 HA 0.35 0.04 0.76 -0.75 4.35 4.74 1zdvA20 LEU 64 HB2 0.09 0.15 0.13 -0.04 1.64 1.96 1zdvA20 LEU 64 HB3 0.07 -0.03 0.01 -0.04 1.64 1.65 1zdvA20 LEU 64 HG 0.12 0.10 -0.33 -0.04 1.64 1.49 1zdvA20 LEU 64 HD13 0.06 -0.02 -0.04 -0.04 0.93 0.89 1zdvA20 LEU 64 HD23 0.19 0.04 -0.14 -0.04 0.89 0.95 1zdvA20 THR 65 H 0.10 0.06 0.14 -0.55 8.28 8.04 1zdvA20 THR 65 HA 0.08 0.44 0.96 -0.75 4.39 5.12 1zdvA20 THR 65 HB 0.07 0.08 0.28 -0.04 4.32 4.71 1zdvA20 THR 65 HG23 0.37 0.04 -0.06 -0.04 1.22 1.53 1zdvA20 ARG 66 H 0.02 0.31 0.20 -0.55 8.46 8.43 1zdvA20 ARG 66 HA -0.01 0.08 0.40 -0.75 4.34 4.06 1zdvA20 ARG 66 HB2 -0.01 0.04 0.06 -0.04 1.90 1.96 1zdvA20 ARG 66 HB3 -0.00 -0.02 0.06 -0.04 1.80 1.80 1zdvA20 ARG 66 HG2 0.01 -0.06 0.09 -0.04 1.67 1.67 1zdvA20 ARG 66 HG3 0.01 0.11 0.13 -0.04 1.67 1.88 1zdvA20 ARG 66 HD2 0.01 -0.05 -0.03 -0.04 3.22 3.11 1zdvA20 ARG 66 HD3 0.01 0.01 -0.09 -0.04 3.22 3.11 1zdvA20 ALA 67 H -0.04 0.22 -0.03 -0.55 8.40 8.01 1zdvA20 ALA 67 HA -0.03 0.16 0.37 -0.75 4.34 4.08 1zdvA20 ALA 67 HB3 -0.07 -0.02 0.07 -0.04 1.41 1.35 1zdvA20 GLN 68 H -0.23 0.04 -0.22 -0.55 8.47 7.52 1zdvA20 GLN 68 HA -0.36 0.10 0.33 -0.75 4.36 3.68 1zdvA20 GLN 68 HB2 -0.89 -0.03 0.12 -0.04 2.15 1.31 1zdvA20 GLN 68 HB3 -0.48 0.01 0.10 -0.04 2.02 1.60 1zdvA20 GLN 68 HG2 -1.76 0.05 0.02 -0.04 2.40 0.68 1zdvA20 GLN 68 HG3 -0.54 -0.01 0.05 -0.04 2.39 1.85 1zdvA20 GLN 68 HE21 -2.71 -0.01 -0.07 -0.04 6.97 4.14 1zdvA20 GLN 68 HE22 -1.16 0.01 -0.36 -0.04 7.69 6.14 1zdvA20 LEU 69 H -0.11 0.65 -0.19 -0.55 8.37 8.17 1zdvA20 LEU 69 HA -0.06 -0.02 0.33 -0.75 4.35 3.85 1zdvA20 LEU 69 HB2 -0.03 0.16 0.11 -0.04 1.64 1.84 1zdvA20 LEU 69 HB3 -0.02 -0.07 -0.04 -0.04 1.64 1.47 1zdvA20 LEU 69 HG -0.00 0.02 -0.14 -0.04 1.64 1.47 1zdvA20 LEU 69 HD13 0.00 0.00 -0.21 -0.04 0.93 0.69 1zdvA20 LEU 69 HD23 0.01 -0.02 -0.06 -0.04 0.89 0.78 1zdvA20 ALA 70 H -0.06 0.51 -0.22 -0.55 8.40 8.08 1zdvA20 ALA 70 HA -0.03 -0.01 0.60 -0.75 4.34 4.15 1zdvA20 ALA 70 HB3 -0.02 0.05 0.14 -0.04 1.41 1.53 1zdvA20 SER 71 H -0.10 0.40 -0.39 -0.55 8.46 7.82 1zdvA20 SER 71 HA -0.09 0.05 0.71 -0.75 4.49 4.41 1zdvA20 SER 71 HB2 -0.15 0.01 0.19 -0.04 3.95 3.95 1zdvA20 SER 71 HB3 -0.15 0.01 0.13 -0.04 3.93 3.88 1zdvA20 MET 72 H -0.09 0.29 -0.04 -0.55 8.47 8.08 1zdvA20 MET 72 HA -0.09 0.10 0.53 -0.75 4.52 4.30 1zdvA20 MET 72 HB2 -0.04 0.06 -0.02 -0.04 2.15 2.10 1zdvA20 MET 72 HB3 -0.06 -0.03 0.05 -0.04 2.03 1.94 1zdvA20 MET 72 HG2 -0.07 -0.04 -0.08 -0.04 2.63 2.40 1zdvA20 MET 72 HG3 -0.11 -0.04 -0.06 -0.04 2.56 2.30 1zdvA20 MET 72 HE3 -0.10 -0.05 -0.09 -0.04 2.10 1.83 1zdvA20 GLY 73 H -0.05 0.03 -0.70 -0.55 8.43 7.17 1zdvA20 GLY 73 HA2 -0.03 0.17 -0.04 -0.51 4.01 3.60 1zdvA20 GLY 73 HA3 -0.03 0.03 0.07 -0.51 4.01 3.58 1zdvA20 LEU 74 H -0.02 0.32 0.01 -0.55 8.37 8.13 1zdvA20 LEU 74 HA 0.04 0.15 0.77 -0.75 4.35 4.56 1zdvA20 LEU 74 HB2 0.01 0.01 -0.06 -0.04 1.64 1.56 1zdvA20 LEU 74 HB3 -0.01 -0.08 -0.28 -0.04 1.64 1.23 1zdvA20 LEU 74 HG 0.01 -0.03 -0.11 -0.04 1.64 1.47 1zdvA20 LEU 74 HD13 0.00 -0.05 -0.39 -0.04 0.93 0.46 1zdvA20 LEU 74 HD23 0.05 0.00 -0.06 -0.04 0.89 0.84 1zdvA20 ASN 75 H 0.07 0.78 0.09 -0.55 8.53 8.94 1zdvA20 ASN 75 HA 0.03 0.22 0.33 -0.75 4.76 4.58 1zdvA20 ASN 75 HB2 0.04 0.06 -0.75 -0.04 2.88 2.19 1zdvA20 ASN 75 HB3 0.11 -0.05 -0.14 -0.04 2.79 2.67 1zdvA20 ASN 75 HD21 0.02 0.18 -0.10 -0.04 7.03 7.09 1zdvA20 ASN 75 HD22 0.02 0.06 -0.15 -0.04 7.74 7.63 1zdvA20 THR 76 H 0.02 0.52 0.12 -0.55 8.28 8.40 1zdvA20 THR 76 HA 0.02 0.05 0.29 -0.75 4.39 3.99 1zdvA20 THR 76 HB 0.01 -0.01 0.02 -0.04 4.32 4.29 1zdvA20 THR 76 HG23 -0.00 0.04 0.02 -0.04 1.22 1.24 1zdvA20 ALA 77 H 0.03 0.13 -0.56 -0.55 8.40 7.46 1zdvA20 ALA 77 HA 0.03 0.17 0.67 -0.75 4.34 4.45 1zdvA20 ALA 77 HB3 0.02 0.01 -0.06 -0.04 1.41 1.34 1zdvA20 SER 78 H 0.08 0.47 -0.25 -0.55 8.46 8.21 1zdvA20 SER 78 HA 0.09 0.13 0.83 -0.75 4.49 4.78 1zdvA20 SER 78 HB2 0.11 -0.06 0.10 -0.04 3.95 4.06 1zdvA20 SER 78 HB3 0.37 0.03 0.13 -0.04 3.93 4.42 1zdvA20 VAL 79 H 0.08 0.18 -0.15 -0.55 8.24 7.81 1zdvA20 VAL 79 HA 0.06 0.07 0.36 -0.75 4.13 3.86 1zdvA20 VAL 79 HB -0.11 0.23 0.02 -0.04 2.12 2.22 1zdvA20 VAL 79 HG13 -0.39 -0.01 -0.04 -0.04 0.97 0.50 1zdvA20 VAL 79 HG23 -0.03 -0.05 -0.02 -0.04 0.95 0.81 1zdvA20 ALA 80 H 0.04 0.17 0.23 -0.55 8.40 8.29 1zdvA20 ALA 80 HA 0.02 0.02 0.61 -0.75 4.34 4.23 1zdvA20 ALA 80 HB3 0.02 0.02 0.11 -0.04 1.41 1.52 1zdvA20 GLY 81 H 0.01 0.11 0.09 -0.55 8.43 8.09 1zdvA20 GLY 81 HA2 0.00 0.01 0.29 -0.51 4.01 3.80 1zdvA20 GLY 81 HA3 -0.01 0.21 0.52 -0.51 4.01 4.22 1zdvA20 MET 82 H -0.01 0.39 -0.28 -0.55 8.47 8.03 1zdvA20 MET 82 HA 0.00 0.09 0.81 -0.75 4.52 4.67 1zdvA20 MET 82 HB2 -0.01 0.01 0.08 -0.04 2.15 2.19 1zdvA20 MET 82 HB3 0.00 0.29 0.16 -0.04 2.03 2.44 1zdvA20 MET 82 HG2 0.00 -0.02 -0.02 -0.04 2.63 2.56 1zdvA20 MET 82 HG3 0.00 -0.03 0.12 -0.04 2.56 2.61 1zdvA20 MET 82 HE3 -0.02 0.01 -0.08 -0.04 2.10 1.98 1zdvA20 ASN 83 H 0.01 0.20 0.00 -0.55 8.53 8.19 1zdvA20 ASN 83 HA 0.01 0.10 0.22 -0.75 4.76 4.33 1zdvA20 ASN 83 HB2 0.01 -0.03 0.14 -0.04 2.88 2.97 1zdvA20 ASN 83 HB3 0.02 0.25 0.13 -0.04 2.79 3.14 1zdvA20 ASN 83 HD21 0.01 -0.04 -0.03 -0.04 7.03 6.92 1zdvA20 ASN 83 HD22 0.01 0.02 -0.06 -0.04 7.74 7.67 1zdvA20 LEU 84 H 0.01 0.02 -0.99 -0.55 8.37 6.86 1zdvA20 LEU 84 HA 0.01 0.12 0.59 -0.75 4.35 4.31 1zdvA20 LEU 84 HB2 0.01 -0.01 0.06 -0.04 1.64 1.66 1zdvA20 LEU 84 HB3 0.01 0.05 -0.11 -0.04 1.64 1.55 1zdvA20 LEU 84 HG 0.01 -0.16 -0.22 -0.04 1.64 1.22 1zdvA20 LEU 84 HD13 0.00 -0.01 -0.24 -0.04 0.93 0.65 1zdvA20 LEU 84 HD23 0.01 -0.01 -0.04 -0.04 0.89 0.81 1zdvA20 LEU 85 H 0.01 0.26 -0.08 -0.55 8.37 8.02 1zdvA20 LEU 85 HA 0.01 0.04 0.67 -0.75 4.35 4.32 1zdvA20 LEU 85 HB2 0.01 0.16 0.27 -0.04 1.64 2.04 1zdvA20 LEU 85 HB3 0.02 0.03 0.03 -0.04 1.64 1.67 1zdvA20 LEU 85 HG 0.01 0.03 0.09 -0.04 1.64 1.73 1zdvA20 LEU 85 HD13 0.01 0.05 0.06 -0.04 0.93 1.01 1zdvA20 LEU 85 HD23 0.02 -0.03 -0.00 -0.04 0.89 0.83 1zdvA20 ALA 86 H 0.02 0.08 0.07 -0.55 8.40 8.02 1zdvA20 ALA 86 HA 0.01 0.14 0.46 -0.75 4.34 4.20 1zdvA20 ALA 86 HB3 0.02 0.01 -0.07 -0.04 1.41 1.33 1zdvA20 ASP 87 H 0.01 0.17 0.08 -0.55 8.40 8.11 1zdvA20 ASP 87 HA -0.00 0.09 0.40 -0.75 4.63 4.37 1zdvA20 ASP 87 HB2 0.00 -0.02 0.10 -0.04 2.71 2.75 1zdvA20 ASP 87 HB3 -0.02 0.01 0.01 -0.04 2.70 2.66 1zdvA20 ASP 88 H 0.03 0.13 -0.28 -0.55 8.40 7.73 1zdvA20 ASP 88 HA 0.11 0.10 0.72 -0.75 4.63 4.82 1zdvA20 ASP 88 HB2 0.13 0.03 -0.06 -0.04 2.71 2.77 1zdvA20 ASP 88 HB3 0.07 -0.01 0.10 -0.04 2.70 2.82 1zdvA20 ALA 89 H 0.07 0.29 -0.11 -0.55 8.40 8.10 1zdvA20 ALA 89 HA 0.05 0.13 0.38 -0.75 4.34 4.15 1zdvA20 ALA 89 HB3 0.03 0.04 0.00 -0.04 1.41 1.44 1zdvA20 CYS 90 H 0.05 0.16 -0.00 -0.55 8.50 8.16 1zdvA20 CYS 90 HA 0.10 0.04 0.54 -0.75 4.58 4.50 1zdvA20 CYS 90 HB2 0.04 0.00 0.15 -0.04 2.97 3.12 1zdvA20 CYS 90 HB3 0.06 0.07 -0.02 -0.04 2.97 3.03 1zdvA20 VAL 91 H 0.07 0.67 0.34 -0.55 8.24 8.77 1zdvA20 VAL 91 HA 0.03 0.14 0.83 -0.75 4.13 4.38 1zdvA20 VAL 91 HB 0.01 0.00 0.08 -0.04 2.12 2.18 1zdvA20 VAL 91 HG13 0.03 -0.02 -0.01 -0.04 0.97 0.93 1zdvA20 VAL 91 HG23 0.02 0.04 -0.12 -0.04 0.95 0.84 1zdvA20 PRO 92 HA 0.03 0.14 0.51 -0.51 4.44 4.61 1zdvA20 PRO 92 HB2 0.01 -0.14 -0.14 -0.04 2.28 1.96 1zdvA20 PRO 92 HB3 0.02 0.09 0.04 -0.04 2.02 2.12 1zdvA20 PRO 92 HG2 -0.01 -0.13 0.03 -0.04 2.03 1.88 1zdvA20 PRO 92 HG3 0.00 0.10 0.01 -0.04 2.03 2.10 1zdvA20 PRO 92 HD2 0.00 0.08 0.21 -0.04 3.68 3.93 1zdvA20 PRO 92 HD3 0.02 0.24 0.19 -0.04 3.65 4.06 1zdvA20 LEU 93 H 0.03 0.11 0.13 -0.55 8.37 8.09 1zdvA20 LEU 93 HA -0.01 0.24 0.72 -0.75 4.35 4.55 1zdvA20 LEU 93 HB2 0.03 0.09 0.04 -0.04 1.64 1.75 1zdvA20 LEU 93 HB3 0.03 -0.07 0.03 -0.04 1.64 1.58 1zdvA20 LEU 93 HG 0.02 -0.00 -0.19 -0.04 1.64 1.42 1zdvA20 LEU 93 HD13 -0.00 -0.01 -0.02 -0.04 0.93 0.86 1zdvA20 LEU 93 HD23 0.03 0.03 -0.00 -0.04 0.89 0.91 1zdvA20 THR 94 H 0.01 0.06 0.03 -0.55 8.28 7.83 1zdvA20 THR 94 HA -0.01 0.23 -0.02 -0.75 4.39 3.84 1zdvA20 THR 94 HB 0.02 -0.18 0.12 -0.04 4.32 4.24 1zdvA20 THR 94 HG23 0.02 -0.03 -0.02 -0.04 1.22 1.15 1zdvA20 THR 95 H -0.02 -0.09 -1.05 -0.55 8.28 6.56 1zdvA20 THR 95 HA -0.02 0.16 0.62 -0.75 4.39 4.40 1zdvA20 THR 95 HB -0.01 -0.07 -0.06 -0.04 4.32 4.14 1zdvA20 THR 95 HG23 -0.01 0.01 -0.11 -0.04 1.22 1.07 1zdvA20 MET 96 H -0.04 0.09 -0.13 -0.55 8.47 7.84 1zdvA20 MET 96 HA -0.06 0.06 0.50 -0.75 4.52 4.27 1zdvA20 MET 96 HB2 -0.03 -0.04 0.10 -0.04 2.15 2.14 1zdvA20 MET 96 HB3 -0.06 0.15 0.10 -0.04 2.03 2.18 1zdvA20 MET 96 HG2 -0.03 -0.05 -0.06 -0.04 2.63 2.45 1zdvA20 MET 96 HG3 -0.09 -0.01 -0.14 -0.04 2.56 2.28 1zdvA20 MET 96 HE3 -0.01 0.01 -0.17 -0.04 2.10 1.89 1zdvA20 VAL 97 H -0.11 0.35 -0.06 -0.55 8.24 7.88 1zdvA20 VAL 97 HA -0.52 0.09 0.80 -0.75 4.13 3.74 1zdvA20 VAL 97 HB -0.11 0.02 -0.06 -0.04 2.12 1.94 1zdvA20 VAL 97 HG13 -0.32 0.03 0.05 -0.04 0.97 0.70 1zdvA20 VAL 97 HG23 -0.12 0.01 -0.02 -0.04 0.95 0.77 1zdvA20 GLN 98 H -0.45 0.12 0.08 -0.55 8.47 7.68 1zdvA20 GLN 98 HA -0.04 0.14 0.59 -0.75 4.36 4.30 1zdvA20 GLN 98 HB2 -0.00 0.07 0.07 -0.04 2.15 2.25 1zdvA20 GLN 98 HB3 0.06 -0.02 0.13 -0.04 2.02 2.15 1zdvA20 GLN 98 HG2 0.06 0.01 -0.15 -0.04 2.40 2.28 1zdvA20 GLN 98 HG3 0.08 0.02 -0.01 -0.04 2.39 2.44 1zdvA20 GLN 98 HE21 0.22 -0.01 -0.22 -0.04 6.97 6.92 1zdvA20 GLN 98 HE22 0.26 -0.05 -0.05 -0.04 7.69 7.80 1zdvA20 ASP 99 H 0.01 0.24 0.12 -0.55 8.40 8.21 1zdvA20 ASP 99 HA 0.02 0.03 0.35 -0.75 4.63 4.28 1zdvA20 ASP 99 HB2 0.05 -0.04 -0.09 -0.04 2.71 2.59 1zdvA20 ASP 99 HB3 0.07 0.09 -0.01 -0.04 2.70 2.81 1zdvA20 ALA 100 H 0.02 0.35 -0.95 -0.55 8.40 7.27 1zdvA20 ALA 100 HA 0.04 -0.04 0.23 -0.75 4.34 3.82 1zdvA20 ALA 100 HB3 0.01 0.04 -0.04 -0.04 1.41 1.38 1zdvA20 THR 101 H 0.04 0.46 0.36 -0.55 8.28 8.59 1zdvA20 THR 101 HA 0.04 0.12 0.84 -0.75 4.39 4.63 1zdvA20 THR 101 HB 0.06 -0.06 0.06 -0.04 4.32 4.34 1zdvA20 THR 101 HG23 0.03 0.06 -0.18 -0.04 1.22 1.08 1zdvA20 ALA 102 H 0.06 0.15 0.09 -0.55 8.40 8.16 1zdvA20 ALA 102 HA 0.07 0.27 0.69 -0.75 4.34 4.61 1zdvA20 ALA 102 HB3 0.05 0.01 0.10 -0.04 1.41 1.53 1zdvA20 HIS 103 H 0.15 0.53 0.20 -0.55 8.41 8.74 1zdvA20 HIS 103 HA 0.02 0.05 0.64 -0.75 4.63 4.60 1zdvA20 HIS 103 HB2 0.02 -0.02 0.08 -0.04 3.26 3.30 1zdvA20 HIS 103 HB3 0.02 0.05 0.09 -0.04 3.20 3.32 1zdvA20 HIS 103 HD2 0.00 -0.03 -0.17 -0.04 6.97 6.73 1zdvA20 HIS 103 HE1 0.00 0.04 0.01 -0.04 7.75 7.76 1zdvA20 LEU 104 H -0.37 0.21 0.16 -0.55 8.37 7.82 1zdvA20 LEU 104 HA -0.21 0.17 0.91 -0.75 4.35 4.47 1zdvA20 LEU 104 HB2 -0.26 0.06 -0.03 -0.04 1.64 1.37 1zdvA20 LEU 104 HB3 -0.20 -0.01 0.06 -0.04 1.64 1.45 1zdvA20 LEU 104 HG -1.03 0.02 -0.13 -0.04 1.64 0.46 1zdvA20 LEU 104 HD13 -0.13 -0.02 -0.11 -0.04 0.93 0.63 1zdvA20 LEU 104 HD23 -0.25 0.00 -0.39 -0.04 0.89 0.21 1zdvA20 ASP 105 H -0.16 0.77 0.13 -0.55 8.40 8.59 1zdvA20 ASP 105 HA -0.08 0.15 0.81 -0.75 4.63 4.76 1zdvA20 ASP 105 HB2 0.00 0.06 -0.03 -0.04 2.71 2.70 1zdvA20 ASP 105 HB3 -0.01 -0.05 0.16 -0.04 2.70 2.75 1zdvA20 VAL 106 H -0.03 0.33 0.07 -0.55 8.24 8.05 1zdvA20 VAL 106 HA 0.02 0.13 0.54 -0.75 4.13 4.07 1zdvA20 VAL 106 HB -0.04 0.04 0.05 -0.04 2.12 2.13 1zdvA20 VAL 106 HG13 0.01 0.01 -0.05 -0.04 0.97 0.89 1zdvA20 VAL 106 HG23 0.02 0.02 0.02 -0.04 0.95 0.97 1zdvA20 GLY 107 H 0.02 -0.03 -0.22 -0.55 8.43 7.66 1zdvA20 GLY 107 HA2 0.02 0.15 0.29 -0.51 4.01 3.96 1zdvA20 GLY 107 HA3 0.02 0.02 0.26 -0.51 4.01 3.81 1zdvA20 GLN 108 H 0.02 -0.05 -0.16 -0.55 8.47 7.74 1zdvA20 GLN 108 HA 0.01 0.19 0.63 -0.75 4.36 4.43 1zdvA20 GLN 108 HB2 -0.01 -0.05 -0.07 -0.04 2.15 1.98 1zdvA20 GLN 108 HB3 -0.02 0.06 0.03 -0.04 2.02 2.05 1zdvA20 GLN 108 HG2 0.00 0.07 -0.11 -0.04 2.40 2.31 1zdvA20 GLN 108 HG3 0.01 -0.09 -0.05 -0.04 2.39 2.22 1zdvA20 GLN 108 HE21 -0.06 -0.02 -0.07 -0.04 6.97 6.77 1zdvA20 GLN 108 HE22 -0.07 0.01 -0.05 -0.04 7.69 7.54 1zdvA20 GLN 109 H 0.03 0.01 -0.60 -0.55 8.47 7.37 1zdvA20 GLN 109 HA 0.09 0.06 0.34 -0.75 4.36 4.09 1zdvA20 GLN 109 HB2 0.03 0.13 0.12 -0.04 2.15 2.39 1zdvA20 GLN 109 HB3 0.05 -0.04 0.20 -0.04 2.02 2.19 1zdvA20 GLN 109 HG2 0.08 0.00 0.06 -0.04 2.40 2.49 1zdvA20 GLN 109 HG3 0.04 0.09 -0.17 -0.04 2.39 2.31 1zdvA20 GLN 109 HE21 0.07 0.02 0.05 -0.04 6.97 7.07 1zdvA20 GLN 109 HE22 0.04 -0.05 0.02 -0.04 7.69 7.65 1zdvA20 ARG 110 H 0.06 0.56 0.18 -0.55 8.46 8.70 1zdvA20 ARG 110 HA 0.07 0.24 0.68 -0.75 4.34 4.57 1zdvA20 ARG 110 HB2 -0.01 0.15 -0.35 -0.04 1.90 1.65 1zdvA20 ARG 110 HB3 -0.02 -0.15 -0.10 -0.04 1.80 1.49 1zdvA20 ARG 110 HG2 0.03 -0.09 -0.28 -0.04 1.67 1.30 1zdvA20 ARG 110 HG3 0.13 0.22 -0.03 -0.04 1.67 1.95 1zdvA20 ARG 110 HD2 -0.20 -0.08 -0.14 -0.04 3.22 2.76 1zdvA20 ARG 110 HD3 -0.59 -0.03 -0.17 -0.04 3.22 2.39 1zdvA20 LEU 111 H 0.10 0.55 0.13 -0.55 8.37 8.60 1zdvA20 LEU 111 HA 0.05 0.15 0.89 -0.75 4.35 4.69 1zdvA20 LEU 111 HB2 -0.00 0.02 -0.12 -0.04 1.64 1.50 1zdvA20 LEU 111 HB3 0.02 -0.09 0.21 -0.04 1.64 1.75 1zdvA20 LEU 111 HG 0.05 0.01 -0.07 -0.04 1.64 1.59 1zdvA20 LEU 111 HD13 0.04 -0.00 -0.04 -0.04 0.93 0.88 1zdvA20 LEU 111 HD23 0.05 0.01 -0.19 -0.04 0.89 0.72 1zdvA20 ASN 112 H 0.01 0.52 0.07 -0.55 8.53 8.58 1zdvA20 ASN 112 HA 0.14 0.07 0.59 -0.75 4.76 4.81 1zdvA20 ASN 112 HB2 0.20 -0.04 0.03 -0.04 2.88 3.04 1zdvA20 ASN 112 HB3 0.13 0.01 -0.12 -0.04 2.79 2.77 1zdvA20 ASN 112 HD21 0.14 -0.04 -0.17 -0.04 7.03 6.92 1zdvA20 ASN 112 HD22 0.02 0.02 -0.12 -0.04 7.74 7.62 1zdvA20 LEU 113 H 0.11 0.57 0.28 -0.55 8.37 8.78 1zdvA20 LEU 113 HA 0.07 0.25 0.95 -0.75 4.35 4.86 1zdvA20 LEU 113 HB2 0.05 -0.04 0.21 -0.04 1.64 1.82 1zdvA20 LEU 113 HB3 0.04 0.04 0.15 -0.04 1.64 1.83 1zdvA20 LEU 113 HG 0.06 0.15 -0.01 -0.04 1.64 1.80 1zdvA20 LEU 113 HD13 0.02 -0.02 -0.03 -0.04 0.93 0.86 1zdvA20 LEU 113 HD23 0.05 -0.01 -0.06 -0.04 0.89 0.83 1zdvA20 THR 114 H 0.05 0.60 0.37 -0.55 8.28 8.75 1zdvA20 THR 114 HA 0.05 -0.03 0.66 -0.75 4.39 4.32 1zdvA20 THR 114 HB 0.05 -0.02 0.07 -0.04 4.32 4.37 1zdvA20 THR 114 HG23 0.04 0.01 -0.07 -0.04 1.22 1.16 1zdvA20 ILE 115 H 0.05 0.25 0.11 -0.55 8.25 8.10 1zdvA20 ILE 115 HA 0.06 0.12 0.60 -0.75 4.18 4.22 1zdvA20 ILE 115 HB 0.05 0.01 -0.05 -0.04 1.89 1.85 1zdvA20 ILE 115 HG12 0.03 0.07 0.02 -0.04 1.49 1.58 1zdvA20 ILE 115 HG13 0.03 -0.16 -0.57 -0.04 1.21 0.48 1zdvA20 ILE 115 HG23 0.10 0.07 -0.14 -0.04 0.93 0.92 1zdvA20 ILE 115 HD13 0.02 0.02 -0.12 -0.04 0.88 0.76 1zdvA20 PRO 116 HA 0.05 0.09 0.60 -0.51 4.44 4.67 1zdvA20 PRO 116 HB2 0.07 -0.10 -0.01 -0.04 2.28 2.20 1zdvA20 PRO 116 HB3 0.07 0.06 0.09 -0.04 2.02 2.20 1zdvA20 PRO 116 HG2 0.34 0.04 0.09 -0.04 2.03 2.46 1zdvA20 PRO 116 HG3 0.13 0.07 0.05 -0.04 2.03 2.24 1zdvA20 PRO 116 HD2 0.17 0.13 0.21 -0.04 3.68 4.14 1zdvA20 PRO 116 HD3 0.09 0.12 0.03 -0.04 3.65 3.84 1zdvA20 GLN 117 H 0.01 0.16 0.18 -0.55 8.47 8.27 1zdvA20 GLN 117 HA 0.00 0.14 0.25 -0.75 4.36 4.00 1zdvA20 GLN 117 HB2 -0.02 -0.05 0.14 -0.04 2.15 2.18 1zdvA20 GLN 117 HB3 -0.03 0.06 0.06 -0.04 2.02 2.07 1zdvA20 GLN 117 HG2 0.01 0.00 0.10 -0.04 2.40 2.47 1zdvA20 GLN 117 HG3 -0.01 0.00 0.07 -0.04 2.39 2.41 1zdvA20 GLN 117 HE21 0.01 0.02 -0.02 -0.04 6.97 6.93 1zdvA20 GLN 117 HE22 -0.00 0.03 0.00 -0.04 7.69 7.68 1zdvA20 ALA 118 H -0.08 -0.03 -0.47 -0.55 8.40 7.27 1zdvA20 ALA 118 HA -0.26 0.05 0.37 -0.75 4.34 3.75 1zdvA20 ALA 118 HB3 -0.52 0.00 0.03 -0.04 1.41 0.88 1zdvA20 PHE 119 H 0.03 0.48 -0.35 -0.55 8.34 7.95 1zdvA20 PHE 119 HA -0.00 0.18 0.84 -0.75 4.62 4.88 1zdvA20 PHE 119 HB2 0.00 0.02 0.12 -0.04 3.15 3.25 1zdvA20 PHE 119 HB3 0.00 -0.01 0.15 -0.04 3.06 3.16 1zdvA20 PHE 119 HD2 0.00 0.02 -0.08 -0.04 7.28 7.18 1zdvA20 PHE 119 HE2 0.00 0.03 -0.03 -0.04 7.38 7.34 1zdvA20 PHE 119 HZ 0.00 -0.00 -0.01 -0.04 7.32 7.27 1zdvA20 MET 120 H 0.01 0.48 -0.09 -0.55 8.47 8.32 1zdvA20 MET 120 HA 0.05 0.06 1.19 -0.75 4.52 5.07 1zdvA20 MET 120 HB2 0.01 -0.02 0.13 -0.04 2.15 2.24 1zdvA20 MET 120 HB3 0.01 0.10 0.08 -0.04 2.03 2.18 1zdvA20 MET 120 HG2 0.04 0.06 -0.15 -0.04 2.63 2.54 1zdvA20 MET 120 HG3 0.06 0.00 -0.50 -0.04 2.56 2.08 1zdvA20 MET 120 HE3 0.00 0.01 -0.08 -0.04 2.10 1.99 1zdvA20 SER 121 H 0.01 0.60 -0.15 -0.55 8.46 8.38 1zdvA20 SER 121 HA -0.01 0.01 0.26 -0.75 4.49 4.00 1zdvA20 SER 121 HB2 0.01 -0.01 -0.23 -0.04 3.95 3.68 1zdvA20 SER 121 HB3 -0.00 -0.17 0.03 -0.04 3.93 3.74 1zdvA20 ASN 122 H -0.02 0.09 0.08 -0.55 8.53 8.14 1zdvA20 ASN 122 HA -0.03 0.36 0.68 -0.75 4.76 5.02 1zdvA20 ASN 122 HB2 -0.03 -0.10 0.05 -0.04 2.88 2.76 1zdvA20 ASN 122 HB3 -0.05 0.02 0.00 -0.04 2.79 2.73 1zdvA20 ASN 122 HD21 -0.05 0.26 0.09 -0.04 7.03 7.29 1zdvA20 ASN 122 HD22 -0.05 0.01 -0.02 -0.04 7.74 7.64 1zdvA20 ARG 123 H -0.01 -0.04 -0.06 -0.55 8.46 7.80 1zdvA20 ARG 123 HA -0.01 0.04 0.42 -0.75 4.34 4.03 1zdvA20 ARG 123 HB2 0.00 0.08 -0.03 -0.04 1.90 1.91 1zdvA20 ARG 123 HB3 -0.01 -0.01 0.07 -0.04 1.80 1.81 1zdvA20 ARG 123 HG2 0.00 -0.04 0.03 -0.04 1.67 1.63 1zdvA20 ARG 123 HG3 0.00 0.03 -0.01 -0.04 1.67 1.65 1zdvA20 ARG 123 HD2 -0.01 -0.10 0.08 -0.04 3.22 3.15 1zdvA20 ARG 123 HD3 -0.01 0.05 0.04 -0.04 3.22 3.26 1zdvA20 ALA 124 H 0.01 0.16 0.24 -0.55 8.40 8.27 1zdvA20 ALA 124 HA 0.01 0.04 0.75 -0.75 4.34 4.39 1zdvA20 ALA 124 HB3 0.01 0.06 0.00 -0.04 1.41 1.44 1zdvA20 ARG 125 H 0.01 0.15 0.01 -0.55 8.46 8.08 1zdvA20 ARG 125 HA 0.01 0.08 0.77 -0.75 4.34 4.45 1zdvA20 ARG 125 HB2 0.01 -0.02 0.10 -0.04 1.90 1.95 1zdvA20 ARG 125 HB3 0.01 0.02 0.00 -0.04 1.80 1.79 1zdvA20 ARG 125 HG2 0.01 -0.02 -0.03 -0.04 1.67 1.59 1zdvA20 ARG 125 HG3 0.01 0.10 0.03 -0.04 1.67 1.76 1zdvA20 ARG 125 HD2 0.01 -0.01 -0.01 -0.04 3.22 3.17 1zdvA20 ARG 125 HD3 0.01 -0.02 0.06 -0.04 3.22 3.23 1zdvA20 GLY 126 H 0.02 0.17 -0.05 -0.55 8.43 8.02 1zdvA20 GLY 126 HA2 0.02 0.01 0.29 -0.51 4.01 3.83 1zdvA20 GLY 126 HA3 -0.01 0.08 0.46 -0.51 4.01 4.04 1zdvA20 TYR 127 H -0.08 0.26 0.12 -0.55 8.29 8.05 1zdvA20 TYR 127 HA -0.05 0.10 0.50 -0.75 4.56 4.35 1zdvA20 TYR 127 HB2 -0.04 0.12 0.04 -0.04 3.06 3.13 1zdvA20 TYR 127 HB3 -0.03 -0.06 -0.21 -0.04 2.98 2.64 1zdvA20 TYR 127 HD2 -0.05 -0.00 -0.13 -0.04 7.15 6.92 1zdvA20 TYR 127 HE2 -0.04 -0.03 -0.18 -0.04 6.85 6.56 1zdvA20 ILE 128 H -0.03 0.27 0.01 -0.55 8.25 7.95 1zdvA20 ILE 128 HA -0.42 0.18 0.82 -0.75 4.18 4.01 1zdvA20 ILE 128 HB -0.11 -0.07 0.03 -0.04 1.89 1.69 1zdvA20 ILE 128 HG12 -0.06 0.00 -0.13 -0.04 1.49 1.26 1zdvA20 ILE 128 HG13 -0.18 0.16 -0.15 -0.04 1.21 1.00 1zdvA20 ILE 128 HG23 -0.02 0.04 -0.17 -0.04 0.93 0.73 1zdvA20 ILE 128 HD13 -0.08 -0.04 -0.24 -0.04 0.88 0.48 1zdvA20 PRO 129 HA 0.10 0.20 0.48 -0.51 4.44 4.72 1zdvA20 PRO 129 HB2 0.07 -0.10 0.07 -0.04 2.28 2.28 1zdvA20 PRO 129 HB3 0.20 0.12 0.11 -0.04 2.02 2.41 1zdvA20 PRO 129 HG2 0.02 -0.09 0.10 -0.04 2.03 2.01 1zdvA20 PRO 129 HG3 0.08 0.13 0.07 -0.04 2.03 2.26 1zdvA20 PRO 129 HD2 -0.14 0.08 0.22 -0.04 3.68 3.80 1zdvA20 PRO 129 HD3 -0.49 0.24 0.12 -0.04 3.65 3.48 1zdvA20 PRO 130 HA -0.27 0.12 0.34 -0.51 4.44 4.13 1zdvA20 PRO 130 HB2 0.17 0.04 0.09 -0.04 2.28 2.54 1zdvA20 PRO 130 HB3 -0.08 0.06 0.10 -0.04 2.02 2.05 1zdvA20 PRO 130 HG2 0.04 0.04 -0.00 -0.04 2.03 2.07 1zdvA20 PRO 130 HG3 -0.02 0.08 0.06 -0.04 2.03 2.11 1zdvA20 PRO 130 HD2 0.02 0.08 0.21 -0.04 3.68 3.94 1zdvA20 PRO 130 HD3 -0.07 0.20 0.19 -0.04 3.65 3.93 1zdvA20 GLU 131 H 0.08 -0.00 -0.64 -0.55 8.60 7.50 1zdvA20 GLU 131 HA 0.13 0.17 0.76 -0.75 4.29 4.60 1zdvA20 GLU 131 HB2 0.06 -0.03 0.07 -0.04 2.09 2.16 1zdvA20 GLU 131 HB3 0.06 0.04 -0.01 -0.04 1.99 2.04 1zdvA20 GLU 131 HG2 0.04 0.02 0.00 -0.04 2.34 2.36 1zdvA20 GLU 131 HG3 0.06 0.03 0.05 -0.04 2.34 2.43 1zdvA20 LEU 132 H 0.09 0.14 -0.06 -0.55 8.37 7.99 1zdvA20 LEU 132 HA 0.07 0.11 0.17 -0.75 4.35 3.94 1zdvA20 LEU 132 HB2 0.01 0.03 0.11 -0.04 1.64 1.74 1zdvA20 LEU 132 HB3 0.02 0.03 0.11 -0.04 1.64 1.76 1zdvA20 LEU 132 HG 0.01 -0.07 0.03 -0.04 1.64 1.57 1zdvA20 LEU 132 HD13 -0.06 0.01 0.06 -0.04 0.93 0.89 1zdvA20 LEU 132 HD23 0.01 0.02 -0.00 -0.04 0.89 0.87 1zdvA20 TRP 133 H 0.43 0.10 -0.70 -0.55 7.97 7.25 1zdvA20 TRP 133 HA -0.01 0.15 0.66 -0.75 4.62 4.67 1zdvA20 TRP 133 HB2 -0.00 -0.02 0.04 -0.04 3.23 3.20 1zdvA20 TRP 133 HB3 -0.01 -0.01 -0.13 -0.04 3.23 3.03 1zdvA20 TRP 133 HD1 -0.00 0.09 -0.28 -0.04 7.22 6.99 1zdvA20 TRP 133 HE1 -0.01 0.03 0.01 -0.04 10.20 10.20 1zdvA20 TRP 133 HE3 0.00 -0.02 -0.03 -0.04 7.59 7.50 1zdvA20 TRP 133 HZ2 -0.02 0.04 0.02 -0.04 7.44 7.44 1zdvA20 TRP 133 HZ3 0.01 -0.01 -0.03 -0.04 7.13 7.05 1zdvA20 TRP 133 HH2 -0.01 0.07 0.11 -0.04 7.19 7.32 1zdvA20 ASP 134 H 0.14 0.34 -0.21 -0.55 8.40 8.12 1zdvA20 ASP 134 HA -0.11 0.05 0.24 -0.75 4.63 4.05 1zdvA20 ASP 134 HB2 -0.03 -0.15 0.11 -0.04 2.71 2.60 1zdvA20 ASP 134 HB3 0.06 0.17 0.23 -0.04 2.70 3.11 1zdvA20 PRO 135 HA -0.32 0.19 0.29 -0.51 4.44 4.09 1zdvA20 PRO 135 HB2 -0.43 -0.06 -0.02 -0.04 2.28 1.73 1zdvA20 PRO 135 HB3 -0.89 0.10 0.07 -0.04 2.02 1.26 1zdvA20 PRO 135 HG2 -0.44 -0.07 -0.12 -0.04 2.03 1.35 1zdvA20 PRO 135 HG3 -1.39 0.08 0.02 -0.04 2.03 0.70 1zdvA20 PRO 135 HD2 -0.40 0.01 0.11 -0.04 3.68 3.36 1zdvA20 PRO 135 HD3 -1.70 0.15 -0.18 -0.04 3.65 1.88 1zdvA20 GLY 136 H -0.18 0.08 -0.17 -0.55 8.43 7.61 1zdvA20 GLY 136 HA2 -0.07 0.13 -0.10 -0.51 4.01 3.45 1zdvA20 GLY 136 HA3 -0.07 0.07 0.55 -0.51 4.01 4.05 1zdvA20 ILE 137 H -0.06 0.24 -0.14 -0.55 8.25 7.75 1zdvA20 ILE 137 HA -0.02 0.01 0.45 -0.75 4.18 3.87 1zdvA20 ILE 137 HB -0.01 0.04 0.16 -0.04 1.89 2.04 1zdvA20 ILE 137 HG12 0.01 -0.02 0.06 -0.04 1.49 1.51 1zdvA20 ILE 137 HG13 -0.05 -0.13 0.05 -0.04 1.21 1.04 1zdvA20 ILE 137 HG23 0.02 0.02 -0.04 -0.04 0.93 0.88 1zdvA20 ILE 137 HD13 0.07 0.05 0.11 -0.04 0.88 1.07 1zdvA20 ASN 138 H -0.01 0.36 0.31 -0.55 8.53 8.63 1zdvA20 ASN 138 HA -0.00 0.04 0.29 -0.75 4.76 4.34 1zdvA20 ASN 138 HB2 0.00 -0.04 0.10 -0.04 2.88 2.90 1zdvA20 ASN 138 HB3 0.00 0.02 0.12 -0.04 2.79 2.89 1zdvA20 ASN 138 HD21 0.00 0.01 -0.01 -0.04 7.03 6.99 1zdvA20 ASN 138 HD22 0.00 -0.01 -0.08 -0.04 7.74 7.62 1zdvA20 ALA 139 H -0.01 0.28 -0.31 -0.55 8.40 7.81 1zdvA20 ALA 139 HA -0.01 0.18 0.51 -0.75 4.34 4.27 1zdvA20 ALA 139 HB3 -0.01 0.05 -0.20 -0.04 1.41 1.21