============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. PHE 11 1.000 6.016 6.837 0.318 -99.200 -91.000 PHE 26 1.000 5.888 0.935 2.709 -99.200 -91.000 TRP 27 1.040 6.055 -4.378 -4.481 -99.200 -91.000 TRP6 27 1.020 7.033 -5.760 -6.176 -99.200 -91.000 TRP 30 1.040 13.393 -9.439 -1.696 -99.200 -91.000 TRP6 30 1.020 12.492 -9.309 0.525 -99.200 -91.000 TYR 48 0.840 -12.146 -0.670 -1.640 -99.200 -91.000 TYR 69 0.840 6.641 6.955 6.560 -99.200 -91.000 PHE 80 1.000 1.956 6.811 4.128 -99.200 -91.000 TYR 105 0.840 -7.620 0.408 9.283 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dbyA20 MET 1 HA -0.05 -0.10 0.16 -0.75 4.52 3.78 1dbyA20 MET 1 HB2 -0.06 -0.02 0.04 -0.04 2.15 2.06 1dbyA20 MET 1 HB3 -0.07 -0.04 0.08 -0.04 2.03 1.96 1dbyA20 MET 1 HG2 -0.04 -0.02 -0.03 -0.04 2.63 2.50 1dbyA20 MET 1 HG3 -0.04 0.01 -0.21 -0.04 2.56 2.28 1dbyA20 MET 1 HE3 -0.03 0.00 0.00 -0.04 2.10 2.03 1dbyA20 GLU 2 H -0.03 0.08 -0.04 -0.55 8.60 8.06 1dbyA20 GLU 2 HA -0.02 -0.03 0.34 -0.75 4.29 3.82 1dbyA20 GLU 2 HB2 -0.02 0.25 0.42 -0.04 2.09 2.69 1dbyA20 GLU 2 HB3 -0.01 -0.03 0.01 -0.04 1.99 1.92 1dbyA20 GLU 2 HG2 -0.02 -0.03 -0.00 -0.04 2.34 2.26 1dbyA20 GLU 2 HG3 -0.02 -0.07 -0.32 -0.04 2.34 1.89 1dbyA20 ALA 3 H -0.04 0.64 -0.20 -0.55 8.40 8.26 1dbyA20 ALA 3 HA -0.03 0.12 0.46 -0.75 4.34 4.14 1dbyA20 ALA 3 HB3 -0.07 0.02 -0.18 -0.04 1.41 1.13 1dbyA20 GLY 4 H -0.03 0.62 0.31 -0.55 8.43 8.78 1dbyA20 GLY 4 HA2 -0.04 0.09 0.46 -0.51 4.01 4.01 1dbyA20 GLY 4 HA3 -0.03 0.01 0.31 -0.51 4.01 3.80 1dbyA20 ALA 5 H -0.01 0.23 0.17 -0.55 8.40 8.24 1dbyA20 ALA 5 HA 0.02 0.26 0.95 -0.75 4.34 4.81 1dbyA20 ALA 5 HB3 0.03 0.01 0.05 -0.04 1.41 1.46 1dbyA20 VAL 6 H 0.10 0.67 0.30 -0.55 8.24 8.76 1dbyA20 VAL 6 HA 0.04 0.14 0.78 -0.75 4.13 4.33 1dbyA20 VAL 6 HB 0.10 -0.09 -0.05 -0.04 2.12 2.04 1dbyA20 VAL 6 HG13 0.01 0.02 -0.35 -0.04 0.97 0.61 1dbyA20 VAL 6 HG23 0.04 -0.00 -0.36 -0.04 0.95 0.59 1dbyA20 ASN 7 H 0.04 0.23 0.25 -0.55 8.53 8.50 1dbyA20 ASN 7 HA -0.06 0.17 0.53 -0.75 4.76 4.64 1dbyA20 ASN 7 HB2 -0.01 0.13 0.04 -0.04 2.88 2.99 1dbyA20 ASN 7 HB3 0.01 -0.00 0.02 -0.04 2.79 2.78 1dbyA20 ASN 7 HD21 -0.03 0.25 -0.10 -0.04 7.03 7.11 1dbyA20 ASN 7 HD22 -0.02 0.02 0.15 -0.04 7.74 7.85 1dbyA20 ASP 8 H -0.07 0.22 0.15 -0.55 8.40 8.15 1dbyA20 ASP 8 HA -0.10 0.09 0.28 -0.75 4.63 4.15 1dbyA20 ASP 8 HB2 -0.02 0.12 0.04 -0.04 2.71 2.81 1dbyA20 ASP 8 HB3 -0.06 -0.07 0.17 -0.04 2.70 2.69 1dbyA20 ASP 9 H 0.02 0.05 -0.24 -0.55 8.40 7.68 1dbyA20 ASP 9 HA 0.03 0.13 0.38 -0.75 4.63 4.41 1dbyA20 ASP 9 HB2 0.02 0.04 0.09 -0.04 2.71 2.82 1dbyA20 ASP 9 HB3 0.02 -0.12 0.10 -0.04 2.70 2.66 1dbyA20 THR 10 H 0.04 0.05 -0.01 -0.55 8.28 7.81 1dbyA20 THR 10 HA 0.02 0.12 0.41 -0.75 4.39 4.18 1dbyA20 THR 10 HB 0.01 0.10 0.05 -0.04 4.32 4.44 1dbyA20 THR 10 HG23 0.01 0.03 0.05 -0.04 1.22 1.27 1dbyA20 PHE 11 H 0.14 0.56 -0.09 -0.55 8.34 8.40 1dbyA20 PHE 11 HA -0.11 0.03 0.12 -0.75 4.62 3.90 1dbyA20 PHE 11 HB2 -0.10 -0.08 -0.29 -0.04 3.15 2.63 1dbyA20 PHE 11 HB3 -0.06 0.17 -0.09 -0.04 3.06 3.04 1dbyA20 PHE 11 HD2 -0.15 0.01 -0.23 -0.04 7.28 6.87 1dbyA20 PHE 11 HE2 -0.13 0.05 -0.18 -0.04 7.38 7.08 1dbyA20 PHE 11 HZ -0.51 0.08 -0.19 -0.04 7.32 6.66 1dbyA20 LYS 12 H 0.16 0.37 -0.43 -0.55 8.42 7.97 1dbyA20 LYS 12 HA -0.02 0.01 0.38 -0.75 4.32 3.94 1dbyA20 LYS 12 HB2 0.03 0.18 0.17 -0.04 1.87 2.21 1dbyA20 LYS 12 HB3 0.01 -0.00 0.03 -0.04 1.79 1.79 1dbyA20 LYS 12 HG2 0.10 -0.04 0.06 -0.04 1.46 1.54 1dbyA20 LYS 12 HG3 0.14 0.18 0.14 -0.04 1.46 1.87 1dbyA20 LYS 12 HD2 0.04 0.07 0.11 -0.04 1.69 1.86 1dbyA20 LYS 12 HD3 0.04 -0.02 0.03 -0.04 1.68 1.69 1dbyA20 LYS 12 HE2 0.04 -0.02 -0.00 -0.04 2.99 2.96 1dbyA20 LYS 12 HE3 0.07 -0.02 -0.00 -0.04 2.99 3.00 1dbyA20 ASN 13 H -0.03 0.30 -0.05 -0.55 8.53 8.19 1dbyA20 ASN 13 HA -0.06 0.06 0.39 -0.75 4.76 4.39 1dbyA20 ASN 13 HB2 -0.02 -0.01 0.15 -0.04 2.88 2.96 1dbyA20 ASN 13 HB3 -0.04 0.04 -0.08 -0.04 2.79 2.67 1dbyA20 ASN 13 HD21 -0.02 -0.09 -0.06 -0.04 7.03 6.82 1dbyA20 ASN 13 HD22 -0.01 0.02 0.00 -0.04 7.74 7.71 1dbyA20 VAL 14 H -0.09 0.51 -0.14 -0.55 8.24 7.96 1dbyA20 VAL 14 HA -0.08 0.09 0.19 -0.75 4.13 3.58 1dbyA20 VAL 14 HB -0.08 -0.09 -0.29 -0.04 2.12 1.62 1dbyA20 VAL 14 HG13 -0.06 -0.00 -0.17 -0.04 0.97 0.70 1dbyA20 VAL 14 HG23 -0.03 -0.00 -0.06 -0.04 0.95 0.82 1dbyA20 VAL 15 H -0.36 0.39 -0.46 -0.55 8.24 7.26 1dbyA20 VAL 15 HA -0.33 0.16 0.66 -0.75 4.13 3.86 1dbyA20 VAL 15 HB -1.78 0.02 -0.09 -0.04 2.12 0.23 1dbyA20 VAL 15 HG13 -1.16 -0.01 -0.25 -0.04 0.97 -0.49 1dbyA20 VAL 15 HG23 -0.35 -0.03 -0.36 -0.04 0.95 0.17 1dbyA20 LEU 16 H -0.51 0.36 0.08 -0.55 8.37 7.75 1dbyA20 LEU 16 HA -0.21 0.09 0.49 -0.75 4.35 3.97 1dbyA20 LEU 16 HB2 -0.12 0.04 0.26 -0.04 1.64 1.79 1dbyA20 LEU 16 HB3 -0.04 0.03 0.04 -0.04 1.64 1.63 1dbyA20 LEU 16 HG -0.56 -0.05 -0.12 -0.04 1.64 0.87 1dbyA20 LEU 16 HD13 0.18 -0.01 -0.04 -0.04 0.93 1.02 1dbyA20 LEU 16 HD23 -0.17 0.02 -0.23 -0.04 0.89 0.47 1dbyA20 GLU 17 H -0.10 0.60 0.17 -0.55 8.60 8.73 1dbyA20 GLU 17 HA -0.03 0.05 0.26 -0.75 4.29 3.82 1dbyA20 GLU 17 HB2 -0.04 -0.02 0.13 -0.04 2.09 2.12 1dbyA20 GLU 17 HB3 -0.02 -0.01 0.14 -0.04 1.99 2.07 1dbyA20 GLU 17 HG2 -0.01 -0.02 -0.00 -0.04 2.34 2.27 1dbyA20 GLU 17 HG3 -0.01 0.01 -0.04 -0.04 2.34 2.25 1dbyA20 SER 18 H -0.07 0.50 -0.75 -0.55 8.46 7.59 1dbyA20 SER 18 HA -0.04 0.03 0.59 -0.75 4.49 4.32 1dbyA20 SER 18 HB2 -0.05 0.04 -0.17 -0.04 3.95 3.74 1dbyA20 SER 18 HB3 -0.05 0.02 -0.12 -0.04 3.93 3.75 1dbyA20 SER 19 H -0.02 0.07 0.17 -0.55 8.46 8.14 1dbyA20 SER 19 HA -0.00 0.05 0.51 -0.75 4.49 4.29 1dbyA20 SER 19 HB2 -0.00 0.02 0.04 -0.04 3.95 3.97 1dbyA20 SER 19 HB3 -0.01 -0.00 0.11 -0.04 3.93 3.99 1dbyA20 VAL 20 H -0.01 -0.05 0.11 -0.55 8.24 7.73 1dbyA20 VAL 20 HA 0.01 0.12 0.64 -0.75 4.13 4.14 1dbyA20 VAL 20 HB 0.01 0.24 0.02 -0.04 2.12 2.34 1dbyA20 VAL 20 HG13 0.01 0.02 0.08 -0.04 0.97 1.04 1dbyA20 VAL 20 HG23 -0.00 -0.02 -0.01 -0.04 0.95 0.87 1dbyA20 PRO 21 HA 0.02 0.18 0.69 -0.51 4.44 4.82 1dbyA20 PRO 21 HB2 0.01 -0.01 0.07 -0.04 2.28 2.31 1dbyA20 PRO 21 HB3 0.01 -0.00 0.13 -0.04 2.02 2.12 1dbyA20 PRO 21 HG2 0.02 0.04 0.15 -0.04 2.03 2.19 1dbyA20 PRO 21 HG3 0.02 0.00 0.10 -0.04 2.03 2.12 1dbyA20 PRO 21 HD2 0.02 0.29 0.33 -0.04 3.68 4.28 1dbyA20 PRO 21 HD3 0.01 0.09 0.26 -0.04 3.65 3.97 1dbyA20 VAL 22 H 0.04 0.72 0.45 -0.55 8.24 8.90 1dbyA20 VAL 22 HA 0.00 0.08 0.86 -0.75 4.13 4.32 1dbyA20 VAL 22 HB 0.04 -0.09 0.09 -0.04 2.12 2.11 1dbyA20 VAL 22 HG13 -0.06 -0.04 -0.10 -0.04 0.97 0.73 1dbyA20 VAL 22 HG23 -0.05 0.04 -0.21 -0.04 0.95 0.69 1dbyA20 LEU 23 H 0.01 0.76 0.07 -0.55 8.37 8.67 1dbyA20 LEU 23 HA 0.06 0.20 0.83 -0.75 4.35 4.69 1dbyA20 LEU 23 HB2 -0.03 0.04 -0.17 -0.04 1.64 1.44 1dbyA20 LEU 23 HB3 -0.02 -0.06 0.06 -0.04 1.64 1.59 1dbyA20 LEU 23 HG 0.03 0.04 -0.16 -0.04 1.64 1.50 1dbyA20 LEU 23 HD13 -0.09 0.00 -0.13 -0.04 0.93 0.68 1dbyA20 LEU 23 HD23 0.01 -0.03 -0.18 -0.04 0.89 0.65 1dbyA20 VAL 24 H 0.18 0.81 0.21 -0.55 8.24 8.88 1dbyA20 VAL 24 HA 0.06 0.18 0.78 -0.75 4.13 4.40 1dbyA20 VAL 24 HB 0.03 0.05 -0.20 -0.04 2.12 1.96 1dbyA20 VAL 24 HG13 0.34 -0.01 -0.04 -0.04 0.97 1.23 1dbyA20 VAL 24 HG23 -0.05 -0.05 -0.34 -0.04 0.95 0.47 1dbyA20 ASP 25 H 0.08 0.78 0.30 -0.55 8.40 9.01 1dbyA20 ASP 25 HA 0.23 0.10 0.80 -0.75 4.63 5.01 1dbyA20 ASP 25 HB2 0.07 0.04 0.04 -0.04 2.71 2.83 1dbyA20 ASP 25 HB3 0.06 0.04 0.22 -0.04 2.70 2.98 1dbyA20 PHE 26 H 0.50 0.75 0.35 -0.55 8.34 9.39 1dbyA20 PHE 26 HA 0.10 0.10 0.77 -0.75 4.62 4.84 1dbyA20 PHE 26 HB2 0.05 0.05 0.34 -0.04 3.15 3.54 1dbyA20 PHE 26 HB3 0.00 -0.02 0.09 -0.04 3.06 3.09 1dbyA20 PHE 26 HD2 0.05 0.08 0.03 -0.04 7.28 7.40 1dbyA20 PHE 26 HE2 0.10 -0.02 -0.14 -0.04 7.38 7.28 1dbyA20 PHE 26 HZ 0.05 0.04 -0.15 -0.04 7.32 7.21 1dbyA20 TRP 27 H 0.06 0.64 0.34 -0.55 7.97 8.46 1dbyA20 TRP 27 HA -0.13 0.12 0.80 -0.75 4.62 4.65 1dbyA20 TRP 27 HB2 -0.13 -0.06 0.02 -0.04 3.23 3.02 1dbyA20 TRP 27 HB3 -0.06 0.04 -0.22 -0.04 3.23 2.96 1dbyA20 TRP 27 HD1 -0.08 0.14 -0.22 -0.04 7.22 7.01 1dbyA20 TRP 27 HE1 -0.08 0.07 -0.46 -0.04 10.20 9.69 1dbyA20 TRP 27 HE3 -0.15 0.08 -0.32 -0.04 7.59 7.16 1dbyA20 TRP 27 HZ2 -0.06 0.00 -0.06 -0.04 7.44 7.28 1dbyA20 TRP 27 HZ3 -0.09 0.03 -0.19 -0.04 7.13 6.84 1dbyA20 TRP 27 HH2 -0.05 0.03 -0.05 -0.04 7.19 7.07 1dbyA20 ALA 28 H -0.23 0.32 0.13 -0.55 8.40 8.07 1dbyA20 ALA 28 HA -1.71 0.06 0.34 -0.75 4.34 2.28 1dbyA20 ALA 28 HB3 -1.49 0.05 -0.06 -0.04 1.41 -0.14 1dbyA20 PRO 29 HA 0.22 0.13 0.38 -0.51 4.44 4.66 1dbyA20 PRO 29 HB2 0.07 0.09 -0.01 -0.04 2.28 2.39 1dbyA20 PRO 29 HB3 0.16 0.07 0.10 -0.04 2.02 2.31 1dbyA20 PRO 29 HG2 -0.07 -0.01 0.10 -0.04 2.03 2.01 1dbyA20 PRO 29 HG3 -0.06 0.10 0.07 -0.04 2.03 2.10 1dbyA20 PRO 29 HD2 -0.75 0.08 0.18 -0.04 3.68 3.15 1dbyA20 PRO 29 HD3 -0.91 0.17 0.11 -0.04 3.65 2.98 1dbyA20 TRP 30 H -0.32 0.10 -0.17 -0.55 7.97 7.03 1dbyA20 TRP 30 HA 0.02 0.12 0.42 -0.75 4.62 4.43 1dbyA20 TRP 30 HB2 -0.01 0.04 0.07 -0.04 3.23 3.29 1dbyA20 TRP 30 HB3 -0.02 0.02 0.07 -0.04 3.23 3.26 1dbyA20 TRP 30 HD1 -0.07 -0.00 0.01 -0.04 7.22 7.12 1dbyA20 TRP 30 HE1 -0.10 0.02 0.00 -0.04 10.20 10.08 1dbyA20 TRP 30 HE3 -0.01 -0.03 -0.42 -0.04 7.59 7.09 1dbyA20 TRP 30 HZ2 -0.07 0.14 -0.00 -0.04 7.44 7.47 1dbyA20 TRP 30 HZ3 -0.00 0.02 -0.05 -0.04 7.13 7.06 1dbyA20 TRP 30 HH2 -0.02 0.02 -0.04 -0.04 7.19 7.11 1dbyA20 CYS 31 H -0.61 0.30 -0.69 -0.55 8.50 6.96 1dbyA20 CYS 31 HA 0.10 0.13 0.48 -0.75 4.58 4.55 1dbyA20 CYS 31 HB2 -1.10 0.04 -0.01 -0.04 2.97 1.86 1dbyA20 CYS 31 HB3 -0.44 0.01 0.22 -0.04 2.97 2.72 1dbyA20 GLY 32 H 0.15 0.55 0.26 -0.55 8.43 8.84 1dbyA20 GLY 32 HA2 0.07 0.06 0.38 -0.51 4.01 4.01 1dbyA20 GLY 32 HA3 0.08 0.10 0.38 -0.51 4.01 4.06 1dbyA20 PRO 33 HA 0.04 0.09 0.37 -0.51 4.44 4.42 1dbyA20 PRO 33 HB2 0.04 -0.02 0.08 -0.04 2.28 2.34 1dbyA20 PRO 33 HB3 0.04 0.07 0.12 -0.04 2.02 2.22 1dbyA20 PRO 33 HG2 0.06 0.06 0.01 -0.04 2.03 2.11 1dbyA20 PRO 33 HG3 0.07 0.11 0.07 -0.04 2.03 2.24 1dbyA20 PRO 33 HD2 0.09 0.03 -0.06 -0.04 3.68 3.69 1dbyA20 PRO 33 HD3 0.08 0.15 0.14 -0.04 3.65 3.98 1dbyA20 CYS 34 H 0.03 0.40 -0.50 -0.55 8.50 7.88 1dbyA20 CYS 34 HA 0.06 0.02 0.70 -0.75 4.58 4.61 1dbyA20 CYS 34 HB2 0.07 0.17 0.18 -0.04 2.97 3.36 1dbyA20 CYS 34 HB3 0.18 -0.05 0.08 -0.04 2.97 3.14 1dbyA20 ARG 35 H 0.06 0.67 0.12 -0.55 8.46 8.76 1dbyA20 ARG 35 HA 0.06 -0.02 0.36 -0.75 4.34 3.99 1dbyA20 ARG 35 HB2 0.08 0.11 0.04 -0.04 1.90 2.09 1dbyA20 ARG 35 HB3 0.05 0.04 0.14 -0.04 1.80 1.98 1dbyA20 ARG 35 HG2 0.12 -0.06 0.05 -0.04 1.67 1.73 1dbyA20 ARG 35 HG3 0.08 0.04 0.02 -0.04 1.67 1.76 1dbyA20 ARG 35 HD2 0.01 -0.03 0.02 -0.04 3.22 3.17 1dbyA20 ARG 35 HD3 0.03 -0.02 -0.01 -0.04 3.22 3.18 1dbyA20 ILE 36 H 0.03 0.54 -0.07 -0.55 8.25 8.20 1dbyA20 ILE 36 HA 0.01 0.06 0.38 -0.75 4.18 3.87 1dbyA20 ILE 36 HB 0.01 -0.02 0.03 -0.04 1.89 1.87 1dbyA20 ILE 36 HG12 0.03 0.02 0.07 -0.04 1.49 1.56 1dbyA20 ILE 36 HG13 0.02 0.02 -0.10 -0.04 1.21 1.10 1dbyA20 ILE 36 HG23 0.03 0.04 0.02 -0.04 0.93 0.98 1dbyA20 ILE 36 HD13 0.02 -0.01 -0.03 -0.04 0.88 0.82 1dbyA20 ILE 37 H 0.01 0.23 -0.32 -0.55 8.25 7.62 1dbyA20 ILE 37 HA -0.00 0.06 0.71 -0.75 4.18 4.19 1dbyA20 ILE 37 HB 0.00 -0.07 0.11 -0.04 1.89 1.89 1dbyA20 ILE 37 HG12 0.03 0.18 0.32 -0.04 1.49 1.98 1dbyA20 ILE 37 HG13 0.01 0.05 -0.02 -0.04 1.21 1.21 1dbyA20 ILE 37 HG23 0.01 0.02 0.10 -0.04 0.93 1.02 1dbyA20 ILE 37 HD13 0.04 -0.08 0.07 -0.04 0.88 0.86 1dbyA20 ALA 38 H -0.03 0.60 -0.08 -0.55 8.40 8.34 1dbyA20 ALA 38 HA -0.13 -0.06 0.32 -0.75 4.34 3.71 1dbyA20 ALA 38 HB3 -0.19 0.04 0.08 -0.04 1.41 1.29 1dbyA20 PRO 39 HA -0.06 0.09 0.46 -0.51 4.44 4.41 1dbyA20 PRO 39 HB2 -0.03 0.03 0.02 -0.04 2.28 2.26 1dbyA20 PRO 39 HB3 -0.03 0.01 0.09 -0.04 2.02 2.05 1dbyA20 PRO 39 HG2 -0.02 0.06 0.07 -0.04 2.03 2.09 1dbyA20 PRO 39 HG3 -0.05 0.00 0.05 -0.04 2.03 2.00 1dbyA20 PRO 39 HD2 -0.03 0.21 -0.27 -0.04 3.68 3.55 1dbyA20 PRO 39 HD3 -0.05 0.36 0.01 -0.04 3.65 3.93 1dbyA20 VAL 40 H -0.03 0.40 -0.20 -0.55 8.24 7.86 1dbyA20 VAL 40 HA -0.01 -0.01 0.51 -0.75 4.13 3.87 1dbyA20 VAL 40 HB -0.01 0.09 0.29 -0.04 2.12 2.45 1dbyA20 VAL 40 HG13 -0.00 -0.02 -0.05 -0.04 0.97 0.86 1dbyA20 VAL 40 HG23 0.00 -0.04 0.11 -0.04 0.95 0.98 1dbyA20 VAL 41 H -0.04 0.57 -0.13 -0.55 8.24 8.10 1dbyA20 VAL 41 HA -0.02 -0.02 0.31 -0.75 4.13 3.65 1dbyA20 VAL 41 HB -0.10 0.18 0.10 -0.04 2.12 2.26 1dbyA20 VAL 41 HG13 -0.05 -0.01 -0.08 -0.04 0.97 0.80 1dbyA20 VAL 41 HG23 -0.03 -0.00 -0.16 -0.04 0.95 0.73 1dbyA20 ASP 42 H -0.07 0.53 -0.13 -0.55 8.40 8.19 1dbyA20 ASP 42 HA -0.05 0.02 0.56 -0.75 4.63 4.40 1dbyA20 ASP 42 HB2 -0.05 0.03 0.28 -0.04 2.71 2.93 1dbyA20 ASP 42 HB3 -0.05 0.03 0.13 -0.04 2.70 2.77 1dbyA20 GLU 43 H -0.02 0.64 0.05 -0.55 8.60 8.73 1dbyA20 GLU 43 HA -0.00 0.01 0.44 -0.75 4.29 3.98 1dbyA20 GLU 43 HB2 0.00 -0.04 0.06 -0.04 2.09 2.07 1dbyA20 GLU 43 HB3 -0.01 -0.00 0.13 -0.04 1.99 2.07 1dbyA20 GLU 43 HG2 -0.01 0.19 0.29 -0.04 2.34 2.77 1dbyA20 GLU 43 HG3 0.02 0.02 0.05 -0.04 2.34 2.38 1dbyA20 ILE 44 H 0.02 0.69 -0.14 -0.55 8.25 8.27 1dbyA20 ILE 44 HA 0.15 -0.04 0.45 -0.75 4.18 3.99 1dbyA20 ILE 44 HB 0.02 0.14 0.15 -0.04 1.89 2.17 1dbyA20 ILE 44 HG12 0.10 -0.06 0.01 -0.04 1.49 1.50 1dbyA20 ILE 44 HG13 0.04 0.11 0.06 -0.04 1.21 1.38 1dbyA20 ILE 44 HG23 0.01 -0.02 -0.14 -0.04 0.93 0.75 1dbyA20 ILE 44 HD13 0.01 -0.05 -0.12 -0.04 0.88 0.68 1dbyA20 ALA 45 H 0.02 0.60 -0.19 -0.55 8.40 8.28 1dbyA20 ALA 45 HA 0.06 -0.01 0.39 -0.75 4.34 4.03 1dbyA20 ALA 45 HB3 -0.00 0.04 0.01 -0.04 1.41 1.41 1dbyA20 GLY 46 H 0.01 0.55 -0.03 -0.55 8.43 8.41 1dbyA20 GLY 46 HA2 0.00 -0.06 0.37 -0.51 4.01 3.81 1dbyA20 GLY 46 HA3 0.00 -0.01 0.34 -0.51 4.01 3.83 1dbyA20 GLU 47 H 0.04 0.54 -0.24 -0.55 8.60 8.40 1dbyA20 GLU 47 HA -0.07 -0.00 0.55 -0.75 4.29 4.01 1dbyA20 GLU 47 HB2 0.07 0.10 0.21 -0.04 2.09 2.43 1dbyA20 GLU 47 HB3 -0.26 -0.06 0.03 -0.04 1.99 1.65 1dbyA20 GLU 47 HG2 -0.05 -0.05 0.01 -0.04 2.34 2.20 1dbyA20 GLU 47 HG3 0.00 0.15 0.01 -0.04 2.34 2.45 1dbyA20 TYR 48 H 0.22 0.68 0.12 -0.55 8.29 8.75 1dbyA20 TYR 48 HA -0.00 0.08 0.54 -0.75 4.56 4.42 1dbyA20 TYR 48 HB2 0.00 0.05 0.04 -0.04 3.06 3.11 1dbyA20 TYR 48 HB3 0.01 -0.07 0.10 -0.04 2.98 2.97 1dbyA20 TYR 48 HD2 0.00 0.10 0.02 -0.04 7.15 7.23 1dbyA20 TYR 48 HE2 0.00 -0.03 -0.05 -0.04 6.85 6.74 1dbyA20 LYS 49 H 0.06 0.44 -0.30 -0.55 8.42 8.07 1dbyA20 LYS 49 HA 0.04 0.00 0.39 -0.75 4.32 3.99 1dbyA20 LYS 49 HB2 0.01 -0.12 0.03 -0.04 1.87 1.75 1dbyA20 LYS 49 HB3 0.02 0.11 0.03 -0.04 1.79 1.91 1dbyA20 LYS 49 HG2 0.00 0.21 -0.06 -0.04 1.46 1.57 1dbyA20 LYS 49 HG3 0.00 -0.11 -0.12 -0.04 1.46 1.19 1dbyA20 LYS 49 HD2 -0.00 -0.12 -0.00 -0.04 1.69 1.53 1dbyA20 LYS 49 HD3 -0.00 0.05 0.10 -0.04 1.68 1.78 1dbyA20 LYS 49 HE2 -0.01 -0.09 0.01 -0.04 2.99 2.86 1dbyA20 LYS 49 HE3 -0.01 -0.10 0.04 -0.04 2.99 2.88 1dbyA20 ASP 50 H 0.02 0.14 0.09 -0.55 8.40 8.10 1dbyA20 ASP 50 HA 0.01 -0.02 0.37 -0.75 4.63 4.23 1dbyA20 ASP 50 HB2 0.01 -0.06 -0.14 -0.04 2.71 2.48 1dbyA20 ASP 50 HB3 0.01 0.18 0.27 -0.04 2.70 3.12 1dbyA20 LYS 51 H 0.04 0.75 -0.31 -0.55 8.42 8.35 1dbyA20 LYS 51 HA 0.03 -0.01 0.36 -0.75 4.32 3.94 1dbyA20 LYS 51 HB2 0.10 0.18 0.05 -0.04 1.87 2.16 1dbyA20 LYS 51 HB3 0.07 -0.07 0.06 -0.04 1.79 1.81 1dbyA20 LYS 51 HG2 0.03 -0.09 0.03 -0.04 1.46 1.39 1dbyA20 LYS 51 HG3 0.02 0.13 0.12 -0.04 1.46 1.69 1dbyA20 LYS 51 HD2 0.03 -0.06 0.02 -0.04 1.69 1.65 1dbyA20 LYS 51 HD3 0.00 -0.07 0.03 -0.04 1.68 1.60 1dbyA20 LYS 51 HE2 0.06 -0.02 0.04 -0.04 2.99 3.03 1dbyA20 LYS 51 HE3 -0.06 -0.08 0.04 -0.04 2.99 2.85 1dbyA20 LEU 52 H 0.07 0.41 -0.18 -0.55 8.37 8.12 1dbyA20 LEU 52 HA 0.02 0.25 0.59 -0.75 4.35 4.46 1dbyA20 LEU 52 HB2 0.06 0.02 -0.25 -0.04 1.64 1.44 1dbyA20 LEU 52 HB3 0.08 0.03 -0.02 -0.04 1.64 1.69 1dbyA20 LEU 52 HG -0.02 -0.09 -0.48 -0.04 1.64 1.01 1dbyA20 LEU 52 HD13 -0.01 0.02 -0.38 -0.04 0.93 0.52 1dbyA20 LEU 52 HD23 -0.23 -0.02 -0.16 -0.04 0.89 0.44 1dbyA20 LYS 53 H 0.01 0.90 0.20 -0.55 8.42 8.97 1dbyA20 LYS 53 HA 0.00 0.03 0.58 -0.75 4.32 4.17 1dbyA20 LYS 53 HB2 -0.01 0.20 0.08 -0.04 1.87 2.09 1dbyA20 LYS 53 HB3 -0.03 -0.03 0.15 -0.04 1.79 1.84 1dbyA20 LYS 53 HG2 -0.01 -0.04 -0.00 -0.04 1.46 1.36 1dbyA20 LYS 53 HG3 -0.03 0.01 -0.01 -0.04 1.46 1.40 1dbyA20 LYS 53 HD2 -0.03 -0.03 -0.13 -0.04 1.69 1.46 1dbyA20 LYS 53 HD3 -0.02 0.11 -0.09 -0.04 1.68 1.64 1dbyA20 LYS 53 HE2 -0.02 -0.06 -0.01 -0.04 2.99 2.86 1dbyA20 LYS 53 HE3 -0.01 0.00 0.01 -0.04 2.99 2.95 1dbyA20 CYS 54 H 0.01 0.30 0.19 -0.55 8.50 8.45 1dbyA20 CYS 54 HA -0.00 0.16 0.72 -0.75 4.58 4.71 1dbyA20 CYS 54 HB2 0.01 0.04 -0.01 -0.04 2.97 2.97 1dbyA20 CYS 54 HB3 0.00 -0.04 0.14 -0.04 2.97 3.03 1dbyA20 VAL 55 H 0.00 0.82 0.45 -0.55 8.24 8.96 1dbyA20 VAL 55 HA -0.03 0.18 0.69 -0.75 4.13 4.21 1dbyA20 VAL 55 HB -0.00 -0.14 -0.28 -0.04 2.12 1.66 1dbyA20 VAL 55 HG13 -0.02 -0.02 -0.35 -0.04 0.97 0.54 1dbyA20 VAL 55 HG23 -0.03 0.05 -0.48 -0.04 0.95 0.44 1dbyA20 LYS 56 H -0.02 0.51 0.08 -0.55 8.42 8.44 1dbyA20 LYS 56 HA 0.07 0.18 0.93 -0.75 4.32 4.74 1dbyA20 LYS 56 HB2 -0.26 0.24 0.05 -0.04 1.87 1.87 1dbyA20 LYS 56 HB3 -0.62 -0.11 0.01 -0.04 1.79 1.02 1dbyA20 LYS 56 HG2 -0.21 -0.03 0.04 -0.04 1.46 1.22 1dbyA20 LYS 56 HG3 -0.15 0.09 -0.13 -0.04 1.46 1.24 1dbyA20 LYS 56 HD2 -0.98 -0.07 -0.07 -0.04 1.69 0.52 1dbyA20 LYS 56 HD3 -0.34 -0.07 -0.03 -0.04 1.68 1.20 1dbyA20 LYS 56 HE2 -0.20 -0.01 -0.18 -0.04 2.99 2.56 1dbyA20 LYS 56 HE3 -0.34 0.10 -0.15 -0.04 2.99 2.56 1dbyA20 LEU 57 H 0.12 0.65 0.09 -0.55 8.37 8.67 1dbyA20 LEU 57 HA 0.03 0.17 0.79 -0.75 4.35 4.58 1dbyA20 LEU 57 HB2 -0.33 0.01 -0.16 -0.04 1.64 1.13 1dbyA20 LEU 57 HB3 -0.79 0.00 -0.02 -0.04 1.64 0.79 1dbyA20 LEU 57 HG -0.20 0.07 -0.19 -0.04 1.64 1.27 1dbyA20 LEU 57 HD13 -0.50 -0.02 -0.25 -0.04 0.93 0.11 1dbyA20 LEU 57 HD23 -0.43 0.02 -0.31 -0.04 0.89 0.13 1dbyA20 ASN 58 H 0.05 0.58 0.32 -0.55 8.53 8.94 1dbyA20 ASN 58 HA -1.03 0.15 0.50 -0.75 4.76 3.63 1dbyA20 ASN 58 HB2 0.11 0.12 0.12 -0.04 2.88 3.20 1dbyA20 ASN 58 HB3 -0.07 -0.03 0.27 -0.04 2.79 2.93 1dbyA20 ASN 58 HD21 -0.29 0.10 0.00 -0.04 7.03 6.80 1dbyA20 ASN 58 HD22 -0.42 -0.00 0.02 -0.04 7.74 7.30 1dbyA20 THR 59 H -0.56 0.93 0.42 -0.55 8.28 8.52 1dbyA20 THR 59 HA -0.08 0.01 0.21 -0.75 4.39 3.78 1dbyA20 THR 59 HB -0.14 0.08 0.07 -0.04 4.32 4.28 1dbyA20 THR 59 HG23 0.13 -0.00 -0.05 -0.04 1.22 1.26 1dbyA20 ASP 60 H -0.15 0.16 -0.43 -0.55 8.40 7.43 1dbyA20 ASP 60 HA 0.08 0.19 0.52 -0.75 4.63 4.66 1dbyA20 ASP 60 HB2 -0.01 0.04 -0.16 -0.04 2.71 2.54 1dbyA20 ASP 60 HB3 -0.10 -0.06 0.04 -0.04 2.70 2.54 1dbyA20 GLU 61 H -0.11 0.06 0.11 -0.55 8.60 8.12 1dbyA20 GLU 61 HA -0.02 0.16 0.62 -0.75 4.29 4.29 1dbyA20 GLU 61 HB2 -0.04 0.01 0.14 -0.04 2.09 2.16 1dbyA20 GLU 61 HB3 -0.06 0.04 0.16 -0.04 1.99 2.09 1dbyA20 GLU 61 HG2 -0.00 0.02 0.04 -0.04 2.34 2.36 1dbyA20 GLU 61 HG3 -0.01 -0.07 0.04 -0.04 2.34 2.26 1dbyA20 SER 62 H -0.08 0.32 0.19 -0.55 8.46 8.34 1dbyA20 SER 62 HA -0.05 0.13 0.80 -0.75 4.49 4.61 1dbyA20 SER 62 HB2 -0.07 -0.02 0.07 -0.04 3.95 3.89 1dbyA20 SER 62 HB3 -0.13 0.20 0.11 -0.04 3.93 4.06 1dbyA20 PRO 63 HA 0.04 0.11 0.31 -0.51 4.44 4.39 1dbyA20 PRO 63 HB2 0.02 0.08 -0.09 -0.04 2.28 2.25 1dbyA20 PRO 63 HB3 0.04 0.11 -0.07 -0.04 2.02 2.06 1dbyA20 PRO 63 HG2 0.00 0.01 -0.06 -0.04 2.03 1.94 1dbyA20 PRO 63 HG3 0.01 0.19 -0.04 -0.04 2.03 2.15 1dbyA20 PRO 63 HD2 -0.02 0.20 -0.26 -0.04 3.68 3.56 1dbyA20 PRO 63 HD3 -0.01 0.12 -0.50 -0.04 3.65 3.21 1dbyA20 ASN 64 H -0.01 0.16 -0.27 -0.55 8.53 7.86 1dbyA20 ASN 64 HA -0.00 0.14 0.33 -0.75 4.76 4.48 1dbyA20 ASN 64 HB2 -0.04 -0.14 0.06 -0.04 2.88 2.72 1dbyA20 ASN 64 HB3 -0.01 0.10 0.01 -0.04 2.79 2.85 1dbyA20 ASN 64 HD21 -0.01 0.04 0.01 -0.04 7.03 7.03 1dbyA20 ASN 64 HD22 -0.01 0.05 0.02 -0.04 7.74 7.77 1dbyA20 VAL 65 H -0.07 0.10 -0.27 -0.55 8.24 7.45 1dbyA20 VAL 65 HA 0.02 0.10 0.28 -0.75 4.13 3.78 1dbyA20 VAL 65 HB -0.23 0.08 0.03 -0.04 2.12 1.96 1dbyA20 VAL 65 HG13 -0.55 0.03 -0.20 -0.04 0.97 0.21 1dbyA20 VAL 65 HG23 -0.50 -0.02 -0.03 -0.04 0.95 0.35 1dbyA20 ALA 66 H 0.10 0.15 -0.23 -0.55 8.40 7.88 1dbyA20 ALA 66 HA 0.20 0.03 0.33 -0.75 4.34 4.14 1dbyA20 ALA 66 HB3 0.15 0.03 0.05 -0.04 1.41 1.60 1dbyA20 SER 67 H 0.06 0.58 -0.31 -0.55 8.46 8.25 1dbyA20 SER 67 HA 0.03 0.05 0.45 -0.75 4.49 4.27 1dbyA20 SER 67 HB2 0.01 0.07 0.13 -0.04 3.95 4.12 1dbyA20 SER 67 HB3 0.01 -0.02 0.01 -0.04 3.93 3.88 1dbyA20 GLU 68 H 0.03 0.56 0.04 -0.55 8.60 8.68 1dbyA20 GLU 68 HA -0.06 0.01 0.38 -0.75 4.29 3.86 1dbyA20 GLU 68 HB2 0.01 0.03 0.16 -0.04 2.09 2.25 1dbyA20 GLU 68 HB3 -0.14 -0.01 -0.02 -0.04 1.99 1.78 1dbyA20 GLU 68 HG2 -0.03 -0.02 0.01 -0.04 2.34 2.26 1dbyA20 GLU 68 HG3 -0.01 0.07 0.05 -0.04 2.34 2.41 1dbyA20 TYR 69 H 0.14 0.54 -0.17 -0.55 8.29 8.25 1dbyA20 TYR 69 HA 0.06 0.08 0.53 -0.75 4.56 4.47 1dbyA20 TYR 69 HB2 0.06 0.01 0.01 -0.04 3.06 3.10 1dbyA20 TYR 69 HB3 0.02 -0.02 -0.10 -0.04 2.98 2.84 1dbyA20 TYR 69 HD2 0.13 0.05 -0.05 -0.04 7.15 7.24 1dbyA20 TYR 69 HE2 0.29 -0.03 -0.08 -0.04 6.85 6.99 1dbyA20 GLY 70 H 0.08 0.32 -0.19 -0.55 8.43 8.09 1dbyA20 GLY 70 HA2 0.02 0.04 0.32 -0.51 4.01 3.88 1dbyA20 GLY 70 HA3 0.01 0.05 0.51 -0.51 4.01 4.08 1dbyA20 ILE 71 H 0.03 0.54 0.19 -0.55 8.25 8.46 1dbyA20 ILE 71 HA -0.04 0.06 0.52 -0.75 4.18 3.96 1dbyA20 ILE 71 HB -0.03 -0.06 0.08 -0.04 1.89 1.84 1dbyA20 ILE 71 HG12 -0.20 0.05 -0.09 -0.04 1.49 1.20 1dbyA20 ILE 71 HG13 -0.05 0.03 -0.04 -0.04 1.21 1.10 1dbyA20 ILE 71 HG23 -0.11 -0.05 -0.08 -0.04 0.93 0.66 1dbyA20 ILE 71 HD13 -0.88 -0.03 -0.04 -0.04 0.88 -0.11 1dbyA20 ARG 72 H -0.02 0.12 0.17 -0.55 8.46 8.18 1dbyA20 ARG 72 HA 0.01 0.12 0.42 -0.75 4.34 4.14 1dbyA20 ARG 72 HB2 0.00 0.05 0.08 -0.04 1.90 2.00 1dbyA20 ARG 72 HB3 0.00 -0.03 0.09 -0.04 1.80 1.82 1dbyA20 ARG 72 HG2 0.01 0.01 0.04 -0.04 1.67 1.68 1dbyA20 ARG 72 HG3 0.01 -0.01 -0.01 -0.04 1.67 1.62 1dbyA20 ARG 72 HD2 0.01 -0.01 -0.10 -0.04 3.22 3.08 1dbyA20 ARG 72 HD3 0.03 0.02 -0.48 -0.04 3.22 2.74 1dbyA20 SER 73 H 0.01 0.23 0.05 -0.55 8.46 8.21 1dbyA20 SER 73 HA 0.09 0.10 0.24 -0.75 4.49 4.16 1dbyA20 SER 73 HB2 0.06 0.16 -0.08 -0.04 3.95 4.04 1dbyA20 SER 73 HB3 0.06 0.01 -0.11 -0.04 3.93 3.85 1dbyA20 ILE 74 H 0.13 0.25 0.14 -0.55 8.25 8.22 1dbyA20 ILE 74 HA 0.05 0.14 0.59 -0.75 4.18 4.20 1dbyA20 ILE 74 HB -0.00 0.10 0.04 -0.04 1.89 1.99 1dbyA20 ILE 74 HG12 0.20 -0.01 -0.03 -0.04 1.49 1.61 1dbyA20 ILE 74 HG13 -0.06 -0.02 -0.09 -0.04 1.21 0.99 1dbyA20 ILE 74 HG23 0.09 -0.01 -0.26 -0.04 0.93 0.71 1dbyA20 ILE 74 HD13 -0.59 -0.03 -0.23 -0.04 0.88 -0.01 1dbyA20 PRO 75 HA 0.08 0.37 0.47 -0.51 4.44 4.85 1dbyA20 PRO 75 HB2 0.07 0.01 0.02 -0.04 2.28 2.34 1dbyA20 PRO 75 HB3 0.07 0.03 0.10 -0.04 2.02 2.19 1dbyA20 PRO 75 HG2 0.04 -0.04 -0.03 -0.04 2.03 1.97 1dbyA20 PRO 75 HG3 0.04 -0.01 -0.07 -0.04 2.03 1.96 1dbyA20 PRO 75 HD2 0.05 0.18 0.25 -0.04 3.68 4.12 1dbyA20 PRO 75 HD3 0.04 0.00 0.09 -0.04 3.65 3.74 1dbyA20 THR 76 H 0.13 0.28 0.16 -0.55 8.28 8.30 1dbyA20 THR 76 HA 0.02 0.14 0.61 -0.75 4.39 4.41 1dbyA20 THR 76 HB -0.11 -0.03 0.12 -0.04 4.32 4.25 1dbyA20 THR 76 HG23 -0.19 -0.00 -0.10 -0.04 1.22 0.88 1dbyA20 ILE 77 H 0.05 0.83 0.28 -0.55 8.25 8.86 1dbyA20 ILE 77 HA 0.19 0.18 0.90 -0.75 4.18 4.70 1dbyA20 ILE 77 HB 0.06 0.03 0.13 -0.04 1.89 2.06 1dbyA20 ILE 77 HG12 0.09 -0.01 -0.09 -0.04 1.49 1.44 1dbyA20 ILE 77 HG13 0.08 -0.15 -0.17 -0.04 1.21 0.93 1dbyA20 ILE 77 HG23 0.07 0.01 -0.28 -0.04 0.93 0.69 1dbyA20 ILE 77 HD13 0.03 0.01 -0.15 -0.04 0.88 0.74 1dbyA20 MET 78 H 0.30 0.71 0.34 -0.55 8.47 9.26 1dbyA20 MET 78 HA -0.05 0.14 1.01 -0.75 4.52 4.86 1dbyA20 MET 78 HB2 0.57 -0.04 0.07 -0.04 2.15 2.71 1dbyA20 MET 78 HB3 -0.25 0.09 -0.01 -0.04 2.03 1.82 1dbyA20 MET 78 HG2 -0.17 0.03 -0.08 -0.04 2.63 2.37 1dbyA20 MET 78 HG3 -0.19 -0.04 -0.14 -0.04 2.56 2.16 1dbyA20 MET 78 HE3 -0.22 0.00 -0.12 -0.04 2.10 1.73 1dbyA20 VAL 79 H -0.16 0.71 0.42 -0.55 8.24 8.66 1dbyA20 VAL 79 HA 0.06 0.32 1.11 -0.75 4.13 4.87 1dbyA20 VAL 79 HB -0.16 -0.15 0.16 -0.04 2.12 1.93 1dbyA20 VAL 79 HG13 -0.03 0.04 -0.03 -0.04 0.97 0.91 1dbyA20 VAL 79 HG23 0.03 -0.00 -0.17 -0.04 0.95 0.76 1dbyA20 PHE 80 H 0.16 0.67 0.40 -0.55 8.34 9.02 1dbyA20 PHE 80 HA -0.05 0.11 1.01 -0.75 4.62 4.95 1dbyA20 PHE 80 HB2 -0.11 -0.07 -0.01 -0.04 3.15 2.92 1dbyA20 PHE 80 HB3 -0.10 0.23 0.02 -0.04 3.06 3.17 1dbyA20 PHE 80 HD2 -0.02 0.07 -0.48 -0.04 7.28 6.81 1dbyA20 PHE 80 HE2 0.11 -0.03 -0.18 -0.04 7.38 7.24 1dbyA20 PHE 80 HZ -0.83 -0.03 -0.15 -0.04 7.32 6.27 1dbyA20 LYS 81 H 0.15 0.80 0.37 -0.55 8.42 9.19 1dbyA20 LYS 81 HA 0.03 0.16 0.38 -0.75 4.32 4.14 1dbyA20 LYS 81 HB2 0.02 0.09 0.01 -0.04 1.87 1.95 1dbyA20 LYS 81 HB3 0.02 0.01 -0.06 -0.04 1.79 1.71 1dbyA20 LYS 81 HG2 0.02 0.02 -0.29 -0.04 1.46 1.17 1dbyA20 LYS 81 HG3 0.00 -0.01 -0.11 -0.04 1.46 1.31 1dbyA20 LYS 81 HD2 -0.00 -0.11 -0.33 -0.04 1.69 1.21 1dbyA20 LYS 81 HD3 0.02 0.06 -0.12 -0.04 1.68 1.60 1dbyA20 LYS 81 HE2 -0.03 -0.00 -0.11 -0.04 2.99 2.81 1dbyA20 LYS 81 HE3 -0.04 0.03 -0.23 -0.04 2.99 2.72 1dbyA20 GLY 82 H 0.01 0.64 0.22 -0.55 8.43 8.75 1dbyA20 GLY 82 HA2 0.01 0.04 0.36 -0.51 4.01 3.91 1dbyA20 GLY 82 HA3 0.02 -0.02 0.25 -0.51 4.01 3.74 1dbyA20 GLY 83 H 0.01 0.60 -0.00 -0.55 8.43 8.50 1dbyA20 GLY 83 HA2 0.03 -0.15 0.16 -0.51 4.01 3.54 1dbyA20 GLY 83 HA3 0.04 -0.02 0.36 -0.51 4.01 3.88 1dbyA20 LYS 84 H 0.11 0.70 -0.16 -0.55 8.42 8.52 1dbyA20 LYS 84 HA 0.19 0.04 0.79 -0.75 4.32 4.59 1dbyA20 LYS 84 HB2 0.05 0.08 -0.03 -0.04 1.87 1.93 1dbyA20 LYS 84 HB3 0.05 -0.01 0.11 -0.04 1.79 1.91 1dbyA20 LYS 84 HG2 0.06 0.10 -0.36 -0.04 1.46 1.21 1dbyA20 LYS 84 HG3 0.04 -0.05 -0.04 -0.04 1.46 1.37 1dbyA20 LYS 84 HD2 0.10 0.07 0.14 -0.04 1.69 1.96 1dbyA20 LYS 84 HD3 0.06 -0.04 -0.04 -0.04 1.68 1.62 1dbyA20 LYS 84 HE2 0.05 -0.05 0.03 -0.04 2.99 2.98 1dbyA20 LYS 84 HE3 0.03 -0.03 0.01 -0.04 2.99 2.97 1dbyA20 LYS 85 H 0.05 0.14 0.18 -0.55 8.42 8.24 1dbyA20 LYS 85 HA -0.57 0.14 0.92 -0.75 4.32 4.05 1dbyA20 LYS 85 HB2 -0.41 -0.06 0.05 -0.04 1.87 1.41 1dbyA20 LYS 85 HB3 -0.22 0.02 0.00 -0.04 1.79 1.54 1dbyA20 LYS 85 HG2 -0.59 0.06 0.10 -0.04 1.46 0.99 1dbyA20 LYS 85 HG3 -2.02 -0.02 0.00 -0.04 1.46 -0.62 1dbyA20 LYS 85 HD2 -0.50 -0.07 -0.06 -0.04 1.69 1.03 1dbyA20 LYS 85 HD3 -0.50 -0.04 -0.07 -0.04 1.68 1.03 1dbyA20 LYS 85 HE2 -0.11 -0.02 -0.11 -0.04 2.99 2.71 1dbyA20 LYS 85 HE3 -0.12 0.02 -0.11 -0.04 2.99 2.74 1dbyA20 CYS 86 H -0.31 0.73 0.38 -0.55 8.50 8.74 1dbyA20 CYS 86 HA -0.13 0.14 0.75 -0.75 4.58 4.58 1dbyA20 CYS 86 HB2 -0.10 0.01 -0.11 -0.04 2.97 2.73 1dbyA20 CYS 86 HB3 -0.19 -0.08 0.09 -0.04 2.97 2.75 1dbyA20 GLU 87 H -0.28 0.29 0.34 -0.55 8.60 8.40 1dbyA20 GLU 87 HA -0.22 0.09 0.41 -0.75 4.29 3.82 1dbyA20 GLU 87 HB2 -0.49 -0.04 0.20 -0.04 2.09 1.72 1dbyA20 GLU 87 HB3 -0.33 0.12 0.18 -0.04 1.99 1.91 1dbyA20 GLU 87 HG2 -1.45 0.04 -0.07 -0.04 2.34 0.82 1dbyA20 GLU 87 HG3 -0.49 0.04 -0.46 -0.04 2.34 1.39 1dbyA20 THR 88 H -0.11 0.32 0.25 -0.55 8.28 8.19 1dbyA20 THR 88 HA -0.04 0.18 0.80 -0.75 4.39 4.57 1dbyA20 THR 88 HB -0.13 0.02 -0.14 -0.04 4.32 4.03 1dbyA20 THR 88 HG23 -0.06 -0.01 -0.13 -0.04 1.22 0.98 1dbyA20 ILE 89 H 0.04 0.60 0.32 -0.55 8.25 8.66 1dbyA20 ILE 89 HA 0.07 0.11 0.65 -0.75 4.18 4.24 1dbyA20 ILE 89 HB 0.05 -0.08 -0.05 -0.04 1.89 1.77 1dbyA20 ILE 89 HG12 0.22 0.12 -0.17 -0.04 1.49 1.62 1dbyA20 ILE 89 HG13 0.19 -0.05 -0.48 -0.04 1.21 0.82 1dbyA20 ILE 89 HG23 0.01 0.05 0.00 -0.04 0.93 0.96 1dbyA20 ILE 89 HD13 0.05 -0.01 -0.14 -0.04 0.88 0.74 1dbyA20 ILE 90 H 0.02 0.17 0.13 -0.55 8.25 8.02 1dbyA20 ILE 90 HA 0.02 0.08 0.68 -0.75 4.18 4.20 1dbyA20 ILE 90 HB 0.02 0.02 0.10 -0.04 1.89 1.98 1dbyA20 ILE 90 HG12 0.01 0.03 -0.01 -0.04 1.49 1.48 1dbyA20 ILE 90 HG13 0.01 -0.06 0.01 -0.04 1.21 1.14 1dbyA20 ILE 90 HG23 0.02 0.06 -0.06 -0.04 0.93 0.91 1dbyA20 ILE 90 HD13 0.01 0.01 -0.01 -0.04 0.88 0.85 1dbyA20 GLY 91 H 0.03 0.22 -0.15 -0.55 8.43 7.98 1dbyA20 GLY 91 HA2 0.03 0.12 0.46 -0.51 4.01 4.12 1dbyA20 GLY 91 HA3 0.04 -0.08 0.29 -0.51 4.01 3.75 1dbyA20 ALA 92 H 0.03 0.16 0.11 -0.55 8.40 8.15 1dbyA20 ALA 92 HA 0.03 0.05 0.35 -0.75 4.34 4.02 1dbyA20 ALA 92 HB3 0.03 0.03 0.07 -0.04 1.41 1.50 1dbyA20 VAL 93 H 0.02 0.04 -0.18 -0.55 8.24 7.57 1dbyA20 VAL 93 HA 0.01 0.22 0.80 -0.75 4.13 4.40 1dbyA20 VAL 93 HB 0.00 0.07 -0.24 -0.04 2.12 1.91 1dbyA20 VAL 93 HG13 0.00 0.01 -0.04 -0.04 0.97 0.90 1dbyA20 VAL 93 HG23 0.01 0.04 -0.16 -0.04 0.95 0.80 1dbyA20 PRO 94 HA 0.00 0.15 0.69 -0.51 4.44 4.77 1dbyA20 PRO 94 HB2 0.00 -0.14 0.04 -0.04 2.28 2.14 1dbyA20 PRO 94 HB3 0.00 0.08 0.12 -0.04 2.02 2.19 1dbyA20 PRO 94 HG2 0.00 0.07 0.09 -0.04 2.03 2.15 1dbyA20 PRO 94 HG3 0.00 0.10 0.07 -0.04 2.03 2.16 1dbyA20 PRO 94 HD2 0.00 0.05 0.24 -0.04 3.68 3.93 1dbyA20 PRO 94 HD3 0.01 0.24 0.22 -0.04 3.65 4.07 1dbyA20 LYS 95 H 0.00 0.24 0.17 -0.55 8.42 8.28 1dbyA20 LYS 95 HA 0.00 0.08 0.22 -0.75 4.32 3.87 1dbyA20 LYS 95 HB2 0.01 0.07 0.11 -0.04 1.87 2.01 1dbyA20 LYS 95 HB3 0.01 0.01 0.15 -0.04 1.79 1.92 1dbyA20 LYS 95 HG2 0.02 0.01 -0.28 -0.04 1.46 1.16 1dbyA20 LYS 95 HG3 0.03 -0.02 -0.01 -0.04 1.46 1.42 1dbyA20 LYS 95 HD2 0.02 0.06 0.02 -0.04 1.69 1.75 1dbyA20 LYS 95 HD3 0.02 -0.01 0.00 -0.04 1.68 1.65 1dbyA20 LYS 95 HE2 0.03 -0.01 -0.06 -0.04 2.99 2.90 1dbyA20 LYS 95 HE3 0.07 0.02 -0.05 -0.04 2.99 2.99 1dbyA20 ALA 96 H 0.00 0.06 -0.42 -0.55 8.40 7.49 1dbyA20 ALA 96 HA 0.01 0.08 0.37 -0.75 4.34 4.04 1dbyA20 ALA 96 HB3 -0.00 0.03 0.03 -0.04 1.41 1.43 1dbyA20 THR 97 H -0.01 0.35 -0.26 -0.55 8.28 7.82 1dbyA20 THR 97 HA -0.02 0.04 0.38 -0.75 4.39 4.03 1dbyA20 THR 97 HB -0.01 0.04 0.00 -0.04 4.32 4.31 1dbyA20 THR 97 HG23 -0.02 0.00 0.00 -0.04 1.22 1.17 1dbyA20 ILE 98 H -0.01 0.16 -0.24 -0.55 8.25 7.61 1dbyA20 ILE 98 HA -0.04 0.04 0.31 -0.75 4.18 3.73 1dbyA20 ILE 98 HB -0.00 0.05 0.13 -0.04 1.89 2.03 1dbyA20 ILE 98 HG12 -0.00 0.00 -0.13 -0.04 1.49 1.32 1dbyA20 ILE 98 HG13 0.00 -0.03 -0.09 -0.04 1.21 1.05 1dbyA20 ILE 98 HG23 -0.03 0.00 -0.15 -0.04 0.93 0.71 1dbyA20 ILE 98 HD13 0.00 0.01 -0.11 -0.04 0.88 0.73 1dbyA20 VAL 99 H 0.00 0.68 -0.10 -0.55 8.24 8.28 1dbyA20 VAL 99 HA 0.05 0.03 0.32 -0.75 4.13 3.78 1dbyA20 VAL 99 HB 0.03 0.07 0.15 -0.04 2.12 2.33 1dbyA20 VAL 99 HG13 0.08 0.00 -0.10 -0.04 0.97 0.91 1dbyA20 VAL 99 HG23 0.09 0.01 -0.02 -0.04 0.95 0.99 1dbyA20 GLN 100 H -0.01 0.50 -0.08 -0.55 8.47 8.33 1dbyA20 GLN 100 HA -0.02 0.01 0.35 -0.75 4.36 3.94 1dbyA20 GLN 100 HB2 -0.05 0.09 0.18 -0.04 2.15 2.33 1dbyA20 GLN 100 HB3 -0.05 -0.02 0.00 -0.04 2.02 1.91 1dbyA20 GLN 100 HG2 -0.01 -0.03 0.03 -0.04 2.40 2.35 1dbyA20 GLN 100 HG3 -0.01 0.04 0.10 -0.04 2.39 2.48 1dbyA20 GLN 100 HE21 -0.02 0.45 -0.25 -0.04 6.97 7.12 1dbyA20 GLN 100 HE22 -0.02 -0.09 -0.14 -0.04 7.69 7.40 1dbyA20 THR 101 H -0.10 0.63 -0.11 -0.55 8.28 8.15 1dbyA20 THR 101 HA -0.33 -0.02 0.36 -0.75 4.39 3.64 1dbyA20 THR 101 HB -0.17 0.08 0.12 -0.04 4.32 4.30 1dbyA20 THR 101 HG23 -0.55 -0.02 -0.07 -0.04 1.22 0.54 1dbyA20 VAL 102 H -0.12 0.72 -0.12 -0.55 8.24 8.17 1dbyA20 VAL 102 HA -0.01 -0.03 0.38 -0.75 4.13 3.72 1dbyA20 VAL 102 HB -0.10 0.11 0.15 -0.04 2.12 2.24 1dbyA20 VAL 102 HG13 -0.32 -0.01 -0.14 -0.04 0.97 0.46 1dbyA20 VAL 102 HG23 -0.12 -0.02 -0.06 -0.04 0.95 0.71 1dbyA20 GLU 103 H -0.02 0.65 -0.06 -0.55 8.60 8.62 1dbyA20 GLU 103 HA 0.06 0.06 0.37 -0.75 4.29 4.03 1dbyA20 GLU 103 HB2 0.00 0.08 0.15 -0.04 2.09 2.28 1dbyA20 GLU 103 HB3 0.03 -0.04 -0.01 -0.04 1.99 1.92 1dbyA20 GLU 103 HG2 0.10 0.14 0.03 -0.04 2.34 2.57 1dbyA20 GLU 103 HG3 0.06 -0.10 -0.05 -0.04 2.34 2.21 1dbyA20 LYS 104 H -0.08 0.63 -0.17 -0.55 8.42 8.24 1dbyA20 LYS 104 HA -0.01 -0.05 0.32 -0.75 4.32 3.82 1dbyA20 LYS 104 HB2 -0.07 -0.12 0.04 -0.04 1.87 1.68 1dbyA20 LYS 104 HB3 -0.19 0.11 0.16 -0.04 1.79 1.83 1dbyA20 LYS 104 HG2 -0.21 -0.11 -0.01 -0.04 1.46 1.09 1dbyA20 LYS 104 HG3 -0.43 0.10 -0.05 -0.04 1.46 1.03 1dbyA20 LYS 104 HD2 0.11 0.06 -0.39 -0.04 1.69 1.43 1dbyA20 LYS 104 HD3 0.01 -0.06 -0.05 -0.04 1.68 1.54 1dbyA20 LYS 104 HE2 0.21 0.01 -0.06 -0.04 2.99 3.11 1dbyA20 LYS 104 HE3 0.10 -0.02 -0.05 -0.04 2.99 2.98 1dbyA20 TYR 105 H -0.07 0.55 -0.15 -0.55 8.29 8.07 1dbyA20 TYR 105 HA -0.01 -0.01 0.45 -0.75 4.56 4.24 1dbyA20 TYR 105 HB2 -0.03 0.09 0.10 -0.04 3.06 3.18 1dbyA20 TYR 105 HB3 -0.02 -0.08 -0.01 -0.04 2.98 2.83 1dbyA20 TYR 105 HD2 -0.03 -0.01 -0.10 -0.04 7.15 6.97 1dbyA20 TYR 105 HE2 -0.03 -0.05 -0.11 -0.04 6.85 6.63 1dbyA20 LEU 106 H 0.11 0.68 -0.13 -0.55 8.37 8.48 1dbyA20 LEU 106 HA 0.06 0.04 0.59 -0.75 4.35 4.29 1dbyA20 LEU 106 HB2 0.07 0.02 0.14 -0.04 1.64 1.83 1dbyA20 LEU 106 HB3 0.06 -0.07 0.10 -0.04 1.64 1.69 1dbyA20 LEU 106 HG 0.06 0.07 0.00 -0.04 1.64 1.73 1dbyA20 LEU 106 HD13 0.04 -0.03 -0.06 -0.04 0.93 0.84 1dbyA20 LEU 106 HD23 0.04 -0.01 -0.14 -0.04 0.89 0.73 1dbyA20 ASN 107 H 0.06 0.65 -0.08 -0.55 8.53 8.60 1dbyA20 ASN 107 HA 0.03 0.08 0.47 -0.75 4.76 4.58 1dbyA20 ASN 107 HB2 0.04 0.25 -0.25 -0.04 2.88 2.88 1dbyA20 ASN 107 HB3 0.04 0.04 0.02 -0.04 2.79 2.85 1dbyA20 ASN 107 HD21 0.02 -0.01 0.05 -0.04 7.03 7.05 1dbyA20 ASN 107 HD22 0.02 -0.08 0.02 -0.04 7.74 7.66