============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. HIS 8 0.900 -14.924 -4.156 -3.166 -99.200 -91.000 PHE 14 1.000 -21.391 -5.786 3.936 -99.200 -91.000 HIS 35 0.900 -6.566 -0.158 7.338 -99.200 -91.000 HIS 38 0.900 -0.504 -6.963 9.439 -99.200 -91.000 PHE 49 1.000 16.032 7.177 14.985 -99.200 -91.000 PHE 54 1.000 11.652 0.606 8.130 -99.200 -91.000 TYR 59 0.840 8.525 4.076 13.881 -99.200 -91.000 HIS 62 0.900 14.749 1.110 10.471 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2yucA20 GLY 1 HA2 0.02 -0.05 0.18 -0.51 4.01 3.65 2yucA20 GLY 1 HA3 0.02 -0.04 0.12 -0.51 4.01 3.61 2yucA20 SER 2 H -0.00 0.16 0.09 -0.55 8.46 8.16 2yucA20 SER 2 HA -0.03 0.16 0.96 -0.75 4.49 4.82 2yucA20 SER 2 HB2 -0.02 0.02 -0.12 -0.04 3.95 3.80 2yucA20 SER 2 HB3 -0.01 -0.01 0.06 -0.04 3.93 3.93 2yucA20 SER 3 H -0.04 0.10 0.15 -0.55 8.46 8.12 2yucA20 SER 3 HA -0.02 0.16 0.74 -0.75 4.49 4.62 2yucA20 SER 3 HB2 -0.02 0.02 0.05 -0.04 3.95 3.95 2yucA20 SER 3 HB3 -0.04 -0.05 0.17 -0.04 3.93 3.97 2yucA20 GLY 4 H -0.04 -0.03 0.10 -0.55 8.43 7.92 2yucA20 GLY 4 HA2 -0.05 0.14 0.52 -0.51 4.01 4.12 2yucA20 GLY 4 HA3 -0.04 -0.01 0.35 -0.51 4.01 3.79 2yucA20 SER 5 H -0.04 0.22 0.15 -0.55 8.46 8.25 2yucA20 SER 5 HA -0.01 0.06 0.49 -0.75 4.49 4.28 2yucA20 SER 5 HB2 -0.01 0.01 0.07 -0.04 3.95 3.98 2yucA20 SER 5 HB3 -0.02 0.16 -0.16 -0.04 3.93 3.88 2yucA20 SER 6 H -0.00 0.11 0.12 -0.55 8.46 8.14 2yucA20 SER 6 HA 0.01 0.06 0.51 -0.75 4.49 4.32 2yucA20 SER 6 HB2 0.01 0.00 0.10 -0.04 3.95 4.02 2yucA20 SER 6 HB3 0.01 0.01 0.11 -0.04 3.93 4.01 2yucA20 GLY 7 H 0.03 0.10 0.18 -0.55 8.43 8.19 2yucA20 GLY 7 HA2 0.03 -0.04 0.39 -0.51 4.01 3.88 2yucA20 GLY 7 HA3 0.03 0.19 0.83 -0.51 4.01 4.55 2yucA20 HIS 8 H 0.06 0.17 0.19 -0.55 8.41 8.28 2yucA20 HIS 8 HA -0.02 0.08 0.61 -0.75 4.63 4.55 2yucA20 HIS 8 HB2 -0.03 0.19 -0.15 -0.04 3.26 3.24 2yucA20 HIS 8 HB3 -0.03 -0.06 0.02 -0.04 3.20 3.08 2yucA20 HIS 8 HD2 -0.07 -0.05 -0.08 -0.04 6.97 6.72 2yucA20 HIS 8 HE1 -0.03 -0.05 0.07 -0.04 7.75 7.70 2yucA20 LEU 9 H -0.36 0.19 0.18 -0.55 8.37 7.84 2yucA20 LEU 9 HA -0.21 0.20 0.92 -0.75 4.35 4.51 2yucA20 LEU 9 HB2 -0.09 0.01 0.18 -0.04 1.64 1.70 2yucA20 LEU 9 HB3 -0.08 -0.00 -0.09 -0.04 1.64 1.42 2yucA20 LEU 9 HG -0.05 0.02 -0.04 -0.04 1.64 1.53 2yucA20 LEU 9 HD13 -0.10 -0.01 -0.01 -0.04 0.93 0.77 2yucA20 LEU 9 HD23 -0.07 0.01 -0.28 -0.04 0.89 0.51 2yucA20 ASN 10 H -0.11 0.28 0.22 -0.55 8.53 8.38 2yucA20 ASN 10 HA -0.08 0.18 0.67 -0.75 4.76 4.77 2yucA20 ASN 10 HB2 0.00 -0.01 -0.02 -0.04 2.88 2.82 2yucA20 ASN 10 HB3 0.04 -0.15 0.19 -0.04 2.79 2.83 2yucA20 ASN 10 HD21 -0.00 -0.06 0.05 -0.04 7.03 6.98 2yucA20 ASN 10 HD22 0.01 0.04 -0.08 -0.04 7.74 7.67 2yucA20 THR 11 H 0.03 0.01 0.22 -0.55 8.28 7.98 2yucA20 THR 11 HA -0.00 0.27 0.93 -0.75 4.39 4.83 2yucA20 THR 11 HB -0.00 0.03 -0.05 -0.04 4.32 4.25 2yucA20 THR 11 HG23 0.02 -0.00 -0.03 -0.04 1.22 1.17 2yucA20 CYS 12 H 0.07 -0.18 0.18 -0.55 8.50 8.01 2yucA20 CYS 12 HA -0.00 0.22 0.73 -0.75 4.58 4.77 2yucA20 CYS 12 HB2 0.00 0.03 0.06 -0.04 2.97 3.03 2yucA20 CYS 12 HB3 0.11 -0.12 0.12 -0.04 2.97 3.04 2yucA20 SER 13 H 0.14 -0.17 -0.05 -0.55 8.46 7.83 2yucA20 SER 13 HA 0.13 -0.08 0.33 -0.75 4.49 4.11 2yucA20 SER 13 HB2 0.04 -0.02 -0.02 -0.04 3.95 3.91 2yucA20 SER 13 HB3 0.02 0.01 -0.58 -0.04 3.93 3.34 2yucA20 PHE 14 H 0.33 0.05 0.07 -0.55 8.34 8.23 2yucA20 PHE 14 HA -0.00 0.22 0.70 -0.75 4.62 4.78 2yucA20 PHE 14 HB2 -0.00 -0.01 -0.00 -0.04 3.15 3.10 2yucA20 PHE 14 HB3 -0.00 0.01 0.01 -0.04 3.06 3.04 2yucA20 PHE 14 HD2 0.00 -0.10 -0.11 -0.04 7.28 7.03 2yucA20 PHE 14 HE2 0.01 -0.03 -0.04 -0.04 7.38 7.28 2yucA20 PHE 14 HZ 0.01 0.01 -0.02 -0.04 7.32 7.28 2yucA20 ASN 15 H 0.11 0.14 0.08 -0.55 8.53 8.32 2yucA20 ASN 15 HA 0.04 0.19 0.78 -0.75 4.76 5.02 2yucA20 ASN 15 HB2 0.00 0.05 0.06 -0.04 2.88 2.95 2yucA20 ASN 15 HB3 0.03 -0.04 0.22 -0.04 2.79 2.96 2yucA20 ASN 15 HD21 0.01 -0.01 0.05 -0.04 7.03 7.03 2yucA20 ASN 15 HD22 0.01 -0.00 -0.02 -0.04 7.74 7.69 2yucA20 VAL 16 H 0.05 0.35 0.09 -0.55 8.24 8.17 2yucA20 VAL 16 HA 0.03 0.06 0.69 -0.75 4.13 4.16 2yucA20 VAL 16 HB 0.00 -0.06 -0.31 -0.04 2.12 1.72 2yucA20 VAL 16 HG13 0.06 0.05 -0.46 -0.04 0.97 0.59 2yucA20 VAL 16 HG23 0.00 0.03 -0.37 -0.04 0.95 0.57 2yucA20 ILE 17 H -0.00 0.05 0.01 -0.55 8.25 7.75 2yucA20 ILE 17 HA 0.00 0.27 0.87 -0.75 4.18 4.57 2yucA20 ILE 17 HB 0.00 0.16 0.02 -0.04 1.89 2.03 2yucA20 ILE 17 HG12 0.00 -0.21 -0.26 -0.04 1.49 0.98 2yucA20 ILE 17 HG13 -0.01 -0.04 -0.12 -0.04 1.21 1.00 2yucA20 ILE 17 HG23 0.01 -0.01 -0.24 -0.04 0.93 0.65 2yucA20 ILE 17 HD13 0.01 0.01 -0.07 -0.04 0.88 0.78 2yucA20 PRO 18 HA -0.02 0.02 0.40 -0.51 4.44 4.33 2yucA20 PRO 18 HB2 0.00 0.14 -0.06 -0.04 2.28 2.32 2yucA20 PRO 18 HB3 -0.00 0.01 0.05 -0.04 2.02 2.03 2yucA20 PRO 18 HG2 0.00 0.05 0.01 -0.04 2.03 2.05 2yucA20 PRO 18 HG3 0.00 0.06 0.04 -0.04 2.03 2.09 2yucA20 PRO 18 HD2 0.00 0.09 0.20 -0.04 3.68 3.93 2yucA20 PRO 18 HD3 0.00 0.16 0.14 -0.04 3.65 3.92 2yucA20 CYS 19 H -0.01 0.25 0.23 -0.55 8.50 8.42 2yucA20 CYS 19 HA 0.03 0.08 0.57 -0.75 4.58 4.51 2yucA20 CYS 19 HB2 0.01 0.26 0.28 -0.04 2.97 3.48 2yucA20 CYS 19 HB3 0.06 0.00 0.26 -0.04 2.97 3.26 2yucA20 PRO 20 HA 0.01 0.14 0.43 -0.51 4.44 4.51 2yucA20 PRO 20 HB2 0.01 0.08 -0.00 -0.04 2.28 2.33 2yucA20 PRO 20 HB3 0.01 0.05 0.11 -0.04 2.02 2.16 2yucA20 PRO 20 HG2 0.03 0.04 0.07 -0.04 2.03 2.13 2yucA20 PRO 20 HG3 0.03 0.04 0.08 -0.04 2.03 2.14 2yucA20 PRO 20 HD2 0.08 0.03 0.27 -0.04 3.68 4.02 2yucA20 PRO 20 HD3 0.03 0.23 0.26 -0.04 3.65 4.13 2yucA20 ASN 21 H 0.04 0.05 -0.22 -0.55 8.53 7.85 2yucA20 ASN 21 HA -0.00 0.17 0.35 -0.75 4.76 4.53 2yucA20 ASN 21 HB2 0.03 -0.16 -0.10 -0.04 2.88 2.62 2yucA20 ASN 21 HB3 -0.01 0.21 -0.10 -0.04 2.79 2.85 2yucA20 ASN 21 HD21 -0.06 -0.09 -0.36 -0.04 7.03 6.48 2yucA20 ASN 21 HD22 -0.06 0.06 0.04 -0.04 7.74 7.75 2yucA20 ARG 22 H 0.02 0.17 -0.86 -0.55 8.46 7.23 2yucA20 ARG 22 HA 0.01 0.05 0.20 -0.75 4.34 3.85 2yucA20 ARG 22 HB2 -0.00 0.17 0.35 -0.04 1.90 2.38 2yucA20 ARG 22 HB3 0.00 -0.08 0.15 -0.04 1.80 1.83 2yucA20 ARG 22 HG2 -0.00 -0.06 -0.08 -0.04 1.67 1.48 2yucA20 ARG 22 HG3 0.00 0.07 -0.72 -0.04 1.67 0.98 2yucA20 ARG 22 HD2 -0.01 -0.04 -0.06 -0.04 3.22 3.08 2yucA20 ARG 22 HD3 -0.01 0.19 -0.06 -0.04 3.22 3.30 2yucA20 CYS 23 H 0.03 -0.02 -0.18 -0.55 8.50 7.78 2yucA20 CYS 23 HA 0.02 0.28 0.80 -0.75 4.58 4.92 2yucA20 CYS 23 HB2 0.04 0.03 -0.01 -0.04 2.97 2.99 2yucA20 CYS 23 HB3 0.04 -0.00 -0.14 -0.04 2.97 2.82 2yucA20 PRO 24 HA 0.00 0.08 0.37 -0.51 4.44 4.39 2yucA20 PRO 24 HB2 0.01 -0.01 0.26 -0.04 2.28 2.49 2yucA20 PRO 24 HB3 0.00 0.05 0.13 -0.04 2.02 2.16 2yucA20 PRO 24 HG2 0.01 -0.01 0.09 -0.04 2.03 2.09 2yucA20 PRO 24 HG3 0.01 0.06 0.10 -0.04 2.03 2.16 2yucA20 PRO 24 HD2 0.02 0.05 0.15 -0.04 3.68 3.85 2yucA20 PRO 24 HD3 0.01 0.24 0.19 -0.04 3.65 4.05 2yucA20 MET 25 H 0.00 0.74 0.19 -0.55 8.47 8.85 2yucA20 MET 25 HA -0.03 0.07 0.60 -0.75 4.52 4.41 2yucA20 MET 25 HB2 0.06 -0.10 -0.27 -0.04 2.15 1.80 2yucA20 MET 25 HB3 -0.12 0.02 -0.11 -0.04 2.03 1.77 2yucA20 MET 25 HG2 0.01 0.27 0.21 -0.04 2.63 3.08 2yucA20 MET 25 HG3 0.05 -0.05 -0.12 -0.04 2.56 2.39 2yucA20 MET 25 HE3 -0.03 -0.01 -0.08 -0.04 2.10 1.95 2yucA20 LYS 26 H -0.07 0.22 0.13 -0.55 8.42 8.15 2yucA20 LYS 26 HA -0.11 0.16 1.01 -0.75 4.32 4.63 2yucA20 LYS 26 HB2 -0.04 0.01 -0.10 -0.04 1.87 1.69 2yucA20 LYS 26 HB3 -0.04 0.16 -0.27 -0.04 1.79 1.60 2yucA20 LYS 26 HG2 -0.03 -0.05 -0.34 -0.04 1.46 1.00 2yucA20 LYS 26 HG3 -0.02 0.02 -0.13 -0.04 1.46 1.28 2yucA20 LYS 26 HD2 -0.01 0.03 -0.22 -0.04 1.69 1.45 2yucA20 LYS 26 HD3 -0.01 -0.04 -0.52 -0.04 1.68 1.06 2yucA20 LYS 26 HE2 -0.00 0.04 -0.07 -0.04 2.99 2.92 2yucA20 LYS 26 HE3 -0.01 -0.03 -0.08 -0.04 2.99 2.84 2yucA20 LEU 27 H -0.11 0.22 0.13 -0.55 8.37 8.06 2yucA20 LEU 27 HA -0.10 0.26 0.95 -0.75 4.35 4.70 2yucA20 LEU 27 HB2 -0.07 -0.18 0.04 -0.04 1.64 1.38 2yucA20 LEU 27 HB3 -0.09 0.05 -0.01 -0.04 1.64 1.55 2yucA20 LEU 27 HG -0.25 0.08 -0.11 -0.04 1.64 1.32 2yucA20 LEU 27 HD13 -0.41 0.09 -0.55 -0.04 0.93 0.02 2yucA20 LEU 27 HD23 -0.27 -0.00 -0.01 -0.04 0.89 0.57 2yucA20 SER 28 H -0.04 0.27 0.23 -0.55 8.46 8.38 2yucA20 SER 28 HA 0.00 0.03 0.45 -0.75 4.49 4.21 2yucA20 SER 28 HB2 0.01 0.40 0.39 -0.04 3.95 4.71 2yucA20 SER 28 HB3 -0.00 -0.16 -0.19 -0.04 3.93 3.54 2yucA20 ARG 29 H 0.01 0.29 0.16 -0.55 8.46 8.37 2yucA20 ARG 29 HA 0.01 0.18 0.66 -0.75 4.34 4.43 2yucA20 ARG 29 HB2 0.01 0.03 0.13 -0.04 1.90 2.03 2yucA20 ARG 29 HB3 0.01 0.06 0.23 -0.04 1.80 2.06 2yucA20 ARG 29 HG2 0.01 0.06 0.01 -0.04 1.67 1.71 2yucA20 ARG 29 HG3 0.01 -0.11 -0.07 -0.04 1.67 1.46 2yucA20 ARG 29 HD2 0.01 0.04 -0.06 -0.04 3.22 3.17 2yucA20 ARG 29 HD3 0.01 0.01 0.00 -0.04 3.22 3.20 2yucA20 ARG 30 H 0.01 -0.15 -0.70 -0.55 8.46 7.07 2yucA20 ARG 30 HA 0.02 0.28 0.83 -0.75 4.34 4.72 2yucA20 ARG 30 HB2 0.01 0.08 -0.13 -0.04 1.90 1.82 2yucA20 ARG 30 HB3 0.01 -0.06 -0.01 -0.04 1.80 1.71 2yucA20 ARG 30 HG2 0.02 -0.00 -0.23 -0.04 1.67 1.41 2yucA20 ARG 30 HG3 0.02 0.05 0.04 -0.04 1.67 1.74 2yucA20 ARG 30 HD2 0.01 0.03 -0.03 -0.04 3.22 3.19 2yucA20 ARG 30 HD3 0.02 -0.02 -0.06 -0.04 3.22 3.12 2yucA20 ASP 31 H 0.01 -0.02 -0.03 -0.55 8.40 7.82 2yucA20 ASP 31 HA 0.03 0.23 0.59 -0.75 4.63 4.72 2yucA20 ASP 31 HB2 -0.01 -0.05 -0.02 -0.04 2.71 2.59 2yucA20 ASP 31 HB3 0.01 0.06 0.07 -0.04 2.70 2.80 2yucA20 LEU 32 H 0.02 0.06 -0.52 -0.55 8.37 7.39 2yucA20 LEU 32 HA 0.06 0.05 0.47 -0.75 4.35 4.17 2yucA20 LEU 32 HB2 0.02 0.13 0.17 -0.04 1.64 1.92 2yucA20 LEU 32 HB3 0.03 0.08 0.00 -0.04 1.64 1.72 2yucA20 LEU 32 HG 0.02 0.06 0.02 -0.04 1.64 1.71 2yucA20 LEU 32 HD13 0.06 -0.02 -0.00 -0.04 0.93 0.93 2yucA20 LEU 32 HD23 0.01 -0.03 0.04 -0.04 0.89 0.87 2yucA20 PRO 33 HA 0.04 0.11 0.39 -0.51 4.44 4.46 2yucA20 PRO 33 HB2 0.03 0.05 0.01 -0.04 2.28 2.33 2yucA20 PRO 33 HB3 0.02 0.05 0.07 -0.04 2.02 2.12 2yucA20 PRO 33 HG2 0.03 0.12 -0.04 -0.04 2.03 2.10 2yucA20 PRO 33 HG3 0.02 0.07 0.02 -0.04 2.03 2.10 2yucA20 PRO 33 HD2 0.03 0.00 -0.43 -0.04 3.68 3.25 2yucA20 PRO 33 HD3 0.03 0.13 -0.02 -0.04 3.65 3.75 2yucA20 ALA 34 H 0.07 0.16 -0.99 -0.55 8.40 7.09 2yucA20 ALA 34 HA 0.09 0.18 0.83 -0.75 4.34 4.69 2yucA20 ALA 34 HB3 0.07 0.02 0.03 -0.04 1.41 1.49 2yucA20 HIS 35 H 0.12 0.30 -0.19 -0.55 8.41 8.09 2yucA20 HIS 35 HA -0.03 0.20 0.88 -0.75 4.63 4.92 2yucA20 HIS 35 HB2 -0.02 0.05 0.01 -0.04 3.26 3.26 2yucA20 HIS 35 HB3 -0.00 0.06 0.20 -0.04 3.20 3.42 2yucA20 HIS 35 HD2 -0.04 0.04 -0.02 -0.04 6.97 6.91 2yucA20 HIS 35 HE1 -0.01 -0.06 -0.05 -0.04 7.75 7.59 2yucA20 LEU 36 H 0.04 0.35 0.11 -0.55 8.37 8.33 2yucA20 LEU 36 HA -0.21 0.08 0.46 -0.75 4.35 3.93 2yucA20 LEU 36 HB2 -0.01 0.05 -0.01 -0.04 1.64 1.64 2yucA20 LEU 36 HB3 -0.03 0.08 0.13 -0.04 1.64 1.78 2yucA20 LEU 36 HG 0.07 0.28 0.18 -0.04 1.64 2.13 2yucA20 LEU 36 HD13 0.03 0.00 -0.00 -0.04 0.93 0.92 2yucA20 LEU 36 HD23 0.11 -0.03 -0.02 -0.04 0.89 0.91 2yucA20 GLN 37 H 0.01 -0.04 -0.79 -0.55 8.47 7.11 2yucA20 GLN 37 HA 0.02 0.18 0.62 -0.75 4.36 4.42 2yucA20 GLN 37 HB2 0.05 0.13 0.03 -0.04 2.15 2.31 2yucA20 GLN 37 HB3 0.17 -0.03 -0.01 -0.04 2.02 2.11 2yucA20 GLN 37 HG2 0.04 0.06 -0.22 -0.04 2.40 2.23 2yucA20 GLN 37 HG3 0.01 -0.14 0.01 -0.04 2.39 2.22 2yucA20 GLN 37 HE21 -0.02 0.02 0.02 -0.04 6.97 6.95 2yucA20 GLN 37 HE22 0.00 0.02 0.03 -0.04 7.69 7.71 2yucA20 HIS 38 H 0.24 0.16 -0.09 -0.55 8.41 8.17 2yucA20 HIS 38 HA -0.03 0.16 0.69 -0.75 4.63 4.70 2yucA20 HIS 38 HB2 -0.00 0.14 0.15 -0.04 3.26 3.51 2yucA20 HIS 38 HB3 -0.00 -0.08 -0.17 -0.04 3.20 2.91 2yucA20 HIS 38 HD2 0.00 0.11 0.05 -0.04 6.97 7.09 2yucA20 HIS 38 HE1 0.01 -0.00 0.01 -0.04 7.75 7.73 2yucA20 ASP 39 H -0.13 0.17 -0.02 -0.55 8.40 7.86 2yucA20 ASP 39 HA -0.15 0.20 0.84 -0.75 4.63 4.77 2yucA20 ASP 39 HB2 -0.14 0.09 0.17 -0.04 2.71 2.79 2yucA20 ASP 39 HB3 0.14 -0.08 0.21 -0.04 2.70 2.94 2yucA20 CYS 40 H -0.24 -0.02 0.00 -0.55 8.50 7.69 2yucA20 CYS 40 HA -0.47 0.19 0.88 -0.75 4.58 4.42 2yucA20 CYS 40 HB2 -0.88 0.02 -0.29 -0.04 2.97 1.78 2yucA20 CYS 40 HB3 -0.26 0.01 0.05 -0.04 2.97 2.73 2yucA20 PRO 41 HA -0.03 0.15 0.38 -0.51 4.44 4.42 2yucA20 PRO 41 HB2 -0.00 0.06 -0.07 -0.04 2.28 2.24 2yucA20 PRO 41 HB3 0.00 0.05 0.02 -0.04 2.02 2.06 2yucA20 PRO 41 HG2 0.03 -0.04 0.02 -0.04 2.03 2.00 2yucA20 PRO 41 HG3 0.05 0.08 -0.04 -0.04 2.03 2.08 2yucA20 PRO 41 HD2 0.07 0.05 0.14 -0.04 3.68 3.90 2yucA20 PRO 41 HD3 0.10 0.26 0.09 -0.04 3.65 4.06 2yucA20 LYS 42 H -0.02 0.11 -0.17 -0.55 8.42 7.78 2yucA20 LYS 42 HA -0.03 0.21 0.73 -0.75 4.32 4.48 2yucA20 LYS 42 HB2 -0.01 0.03 -0.07 -0.04 1.87 1.78 2yucA20 LYS 42 HB3 -0.02 0.08 0.07 -0.04 1.79 1.88 2yucA20 LYS 42 HG2 0.00 -0.17 -0.10 -0.04 1.46 1.15 2yucA20 LYS 42 HG3 0.01 0.05 -0.14 -0.04 1.46 1.34 2yucA20 LYS 42 HD2 -0.01 0.04 -0.10 -0.04 1.69 1.57 2yucA20 LYS 42 HD3 -0.00 -0.03 -0.10 -0.04 1.68 1.51 2yucA20 LYS 42 HE2 -0.01 0.04 -0.02 -0.04 2.99 2.95 2yucA20 LYS 42 HE3 -0.01 -0.02 -0.02 -0.04 2.99 2.90 2yucA20 ARG 43 H -0.06 0.29 -0.81 -0.55 8.46 7.33 2yucA20 ARG 43 HA -0.08 -0.02 0.25 -0.75 4.34 3.73 2yucA20 ARG 43 HB2 -0.06 0.06 -0.01 -0.04 1.90 1.86 2yucA20 ARG 43 HB3 -0.07 0.01 0.04 -0.04 1.80 1.75 2yucA20 ARG 43 HG2 -0.05 -0.24 -0.08 -0.04 1.67 1.27 2yucA20 ARG 43 HG3 -0.03 0.13 -0.01 -0.04 1.67 1.71 2yucA20 ARG 43 HD2 -0.05 0.03 0.03 -0.04 3.22 3.19 2yucA20 ARG 43 HD3 -0.05 0.06 -0.09 -0.04 3.22 3.11 2yucA20 ARG 44 H -0.05 -0.06 -0.79 -0.55 8.46 7.00 2yucA20 ARG 44 HA -0.06 -0.06 0.22 -0.75 4.34 3.69 2yucA20 ARG 44 HB2 -0.06 0.21 0.01 -0.04 1.90 2.03 2yucA20 ARG 44 HB3 -0.06 -0.09 0.24 -0.04 1.80 1.85 2yucA20 ARG 44 HG2 -0.04 -0.05 0.02 -0.04 1.67 1.56 2yucA20 ARG 44 HG3 -0.03 0.06 0.02 -0.04 1.67 1.68 2yucA20 ARG 44 HD2 -0.03 -0.01 0.03 -0.04 3.22 3.17 2yucA20 ARG 44 HD3 -0.04 -0.05 0.03 -0.04 3.22 3.11 2yucA20 LEU 45 H -0.07 0.06 -0.11 -0.55 8.37 7.71 2yucA20 LEU 45 HA -0.26 0.19 0.92 -0.75 4.35 4.44 2yucA20 LEU 45 HB2 -0.07 0.11 0.16 -0.04 1.64 1.81 2yucA20 LEU 45 HB3 -0.16 -0.07 0.02 -0.04 1.64 1.38 2yucA20 LEU 45 HG -0.18 0.21 -0.34 -0.04 1.64 1.29 2yucA20 LEU 45 HD13 -0.06 0.00 0.00 -0.04 0.93 0.83 2yucA20 LEU 45 HD23 -0.54 -0.03 -0.02 -0.04 0.89 0.26 2yucA20 LYS 46 H -0.13 0.25 0.06 -0.55 8.42 8.05 2yucA20 LYS 46 HA 0.01 0.29 1.00 -0.75 4.32 4.86 2yucA20 LYS 46 HB2 -0.05 -0.03 -0.22 -0.04 1.87 1.52 2yucA20 LYS 46 HB3 -0.04 0.00 -0.11 -0.04 1.79 1.60 2yucA20 LYS 46 HG2 -0.00 0.07 -0.54 -0.04 1.46 0.95 2yucA20 LYS 46 HG3 -0.04 -0.13 -0.28 -0.04 1.46 0.98 2yucA20 LYS 46 HD2 -0.03 -0.04 -0.18 -0.04 1.69 1.40 2yucA20 LYS 46 HD3 -0.01 0.10 -0.17 -0.04 1.68 1.56 2yucA20 LYS 46 HE2 -0.03 0.10 -0.08 -0.04 2.99 2.95 2yucA20 LYS 46 HE3 -0.05 0.03 -0.37 -0.04 2.99 2.56 2yucA20 CYS 47 H 0.04 0.49 0.24 -0.55 8.50 8.72 2yucA20 CYS 47 HA 0.08 0.18 0.67 -0.75 4.58 4.76 2yucA20 CYS 47 HB2 0.15 0.18 0.12 -0.04 2.97 3.38 2yucA20 CYS 47 HB3 0.09 -0.38 0.31 -0.04 2.97 2.96 2yucA20 GLU 48 H -0.34 0.23 0.17 -0.55 8.60 8.11 2yucA20 GLU 48 HA -0.03 0.16 0.48 -0.75 4.29 4.15 2yucA20 GLU 48 HB2 -0.01 0.06 0.19 -0.04 2.09 2.30 2yucA20 GLU 48 HB3 -0.07 0.00 0.10 -0.04 1.99 1.98 2yucA20 GLU 48 HG2 -0.73 -0.08 0.07 -0.04 2.34 1.56 2yucA20 GLU 48 HG3 -0.28 0.09 -0.12 -0.04 2.34 1.99 2yucA20 PHE 49 H -0.09 -0.27 -0.82 -0.55 8.34 6.60 2yucA20 PHE 49 HA 0.05 0.45 0.94 -0.75 4.62 5.30 2yucA20 PHE 49 HB2 0.10 -0.29 0.02 -0.04 3.15 2.94 2yucA20 PHE 49 HB3 0.04 0.19 0.07 -0.04 3.06 3.32 2yucA20 PHE 49 HD2 0.03 0.18 -0.18 -0.04 7.28 7.27 2yucA20 PHE 49 HE2 -0.01 0.01 0.01 -0.04 7.38 7.35 2yucA20 PHE 49 HZ -0.01 -0.03 0.01 -0.04 7.32 7.25 2yucA20 CYS 50 H 0.26 -0.13 0.06 -0.55 8.50 8.14 2yucA20 CYS 50 HA 0.12 0.24 0.76 -0.75 4.58 4.95 2yucA20 CYS 50 HB2 0.12 0.04 0.03 -0.04 2.97 3.12 2yucA20 CYS 50 HB3 0.20 -0.24 0.06 -0.04 2.97 2.95 2yucA20 GLY 51 H 0.08 -0.09 0.09 -0.55 8.43 7.96 2yucA20 GLY 51 HA2 0.01 0.23 0.32 -0.51 4.01 4.05 2yucA20 GLY 51 HA3 0.01 0.17 0.67 -0.51 4.01 4.35 2yucA20 CYS 52 H -0.03 -0.05 0.20 -0.55 8.50 8.06 2yucA20 CYS 52 HA -0.17 0.24 0.95 -0.75 4.58 4.85 2yucA20 CYS 52 HB2 -0.31 -0.07 0.05 -0.04 2.97 2.60 2yucA20 CYS 52 HB3 -0.49 0.11 0.05 -0.04 2.97 2.59 2yucA20 ASP 53 H -0.29 0.13 0.17 -0.55 8.40 7.87 2yucA20 ASP 53 HA -0.16 0.18 0.71 -0.75 4.63 4.60 2yucA20 ASP 53 HB2 -0.18 -0.03 0.13 -0.04 2.71 2.59 2yucA20 ASP 53 HB3 -0.12 0.04 0.01 -0.04 2.70 2.59 2yucA20 PHE 54 H -0.01 0.83 0.42 -0.55 8.34 9.02 2yucA20 PHE 54 HA -0.02 0.10 0.77 -0.75 4.62 4.71 2yucA20 PHE 54 HB2 0.07 0.02 -0.08 -0.04 3.15 3.12 2yucA20 PHE 54 HB3 0.04 -0.10 -0.08 -0.04 3.06 2.89 2yucA20 PHE 54 HD2 -0.12 -0.03 -0.06 -0.04 7.28 7.03 2yucA20 PHE 54 HE2 -0.81 -0.05 -0.04 -0.04 7.38 6.44 2yucA20 PHE 54 HZ -0.19 -0.01 -0.03 -0.04 7.32 7.05 2yucA20 SER 55 H 0.21 0.16 0.18 -0.55 8.46 8.46 2yucA20 SER 55 HA 0.05 0.21 1.03 -0.75 4.49 5.04 2yucA20 SER 55 HB2 0.08 0.01 0.05 -0.04 3.95 4.05 2yucA20 SER 55 HB3 0.04 0.04 0.11 -0.04 3.93 4.08 2yucA20 GLY 56 H 0.04 0.42 0.34 -0.55 8.43 8.69 2yucA20 GLY 56 HA2 0.03 0.04 0.31 -0.51 4.01 3.89 2yucA20 GLY 56 HA3 0.03 0.03 0.45 -0.51 4.01 4.00 2yucA20 GLU 57 H -0.01 0.17 0.13 -0.55 8.60 8.35 2yucA20 GLU 57 HA 0.05 0.10 0.33 -0.75 4.29 4.02 2yucA20 GLU 57 HB2 0.00 0.05 0.12 -0.04 2.09 2.22 2yucA20 GLU 57 HB3 -0.02 0.02 0.10 -0.04 1.99 2.05 2yucA20 GLU 57 HG2 -0.01 0.01 -0.14 -0.04 2.34 2.15 2yucA20 GLU 57 HG3 0.01 -0.06 0.13 -0.04 2.34 2.38 2yucA20 ALA 58 H 0.01 0.10 -0.79 -0.55 8.40 7.18 2yucA20 ALA 58 HA -0.06 -0.00 0.29 -0.75 4.34 3.81 2yucA20 ALA 58 HB3 -0.02 0.04 0.05 -0.04 1.41 1.44 2yucA20 TYR 59 H 0.11 0.40 -0.35 -0.55 8.29 7.90 2yucA20 TYR 59 HA -0.31 0.01 0.18 -0.75 4.56 3.69 2yucA20 TYR 59 HB2 0.10 0.03 -0.12 -0.04 3.06 3.02 2yucA20 TYR 59 HB3 0.01 0.11 -0.11 -0.04 2.98 2.94 2yucA20 TYR 59 HD2 0.02 -0.04 -0.34 -0.04 7.15 6.76 2yucA20 TYR 59 HE2 -0.05 0.06 -0.03 -0.04 6.85 6.79 2yucA20 GLU 60 H 0.06 0.42 -0.72 -0.55 8.60 7.81 2yucA20 GLU 60 HA -0.24 0.06 0.50 -0.75 4.29 3.86 2yucA20 GLU 60 HB2 -0.00 0.10 0.19 -0.04 2.09 2.33 2yucA20 GLU 60 HB3 -0.01 -0.05 0.04 -0.04 1.99 1.93 2yucA20 GLU 60 HG2 0.19 -0.00 -0.02 -0.04 2.34 2.46 2yucA20 GLU 60 HG3 0.17 -0.00 0.03 -0.04 2.34 2.50 2yucA20 SER 61 H -0.07 0.38 0.11 -0.55 8.46 8.33 2yucA20 SER 61 HA -0.07 0.03 0.42 -0.75 4.49 4.12 2yucA20 SER 61 HB2 -0.08 0.07 0.05 -0.04 3.95 3.95 2yucA20 SER 61 HB3 -0.06 -0.03 0.12 -0.04 3.93 3.92 2yucA20 HIS 62 H -0.16 0.37 -0.86 -0.55 8.41 7.22 2yucA20 HIS 62 HA -0.20 0.10 0.47 -0.75 4.63 4.25 2yucA20 HIS 62 HB2 -0.80 -0.03 -0.12 -0.04 3.26 2.27 2yucA20 HIS 62 HB3 -0.52 0.19 -0.07 -0.04 3.20 2.76 2yucA20 HIS 62 HD2 -0.01 0.01 -0.20 -0.04 6.97 6.73 2yucA20 HIS 62 HE1 0.32 -0.03 0.08 -0.04 7.75 8.08 2yucA20 GLU 63 H -0.13 0.53 -0.36 -0.55 8.60 8.10 2yucA20 GLU 63 HA 0.17 0.02 0.38 -0.75 4.29 4.11 2yucA20 GLU 63 HB2 -0.12 0.16 0.21 -0.04 2.09 2.30 2yucA20 GLU 63 HB3 -0.02 -0.03 0.01 -0.04 1.99 1.91 2yucA20 GLU 63 HG2 0.26 -0.01 0.09 -0.04 2.34 2.64 2yucA20 GLU 63 HG3 0.14 -0.03 0.07 -0.04 2.34 2.48 2yucA20 GLY 64 H -0.09 0.17 -0.45 -0.55 8.43 7.51 2yucA20 GLY 64 HA2 -0.06 0.16 0.73 -0.51 4.01 4.32 2yucA20 GLY 64 HA3 -0.06 -0.00 0.24 -0.51 4.01 3.67 2yucA20 MET 65 H -0.17 0.13 -0.23 -0.55 8.47 7.66 2yucA20 MET 65 HA -0.11 0.19 0.86 -0.75 4.52 4.71 2yucA20 MET 65 HB2 -0.08 -0.02 -0.01 -0.04 2.15 2.01 2yucA20 MET 65 HB3 -0.12 0.04 0.17 -0.04 2.03 2.08 2yucA20 MET 65 HG2 -0.06 -0.03 0.09 -0.04 2.63 2.59 2yucA20 MET 65 HG3 -0.06 0.03 -0.07 -0.04 2.56 2.42 2yucA20 MET 65 HE3 -0.00 -0.01 -0.03 -0.04 2.10 2.02 2yucA20 CYS 66 H -0.15 0.24 -0.28 -0.55 8.50 7.76 2yucA20 CYS 66 HA -0.45 0.20 0.88 -0.75 4.58 4.45 2yucA20 CYS 66 HB2 -0.13 0.23 -0.06 -0.04 2.97 2.97 2yucA20 CYS 66 HB3 -0.01 0.02 -0.07 -0.04 2.97 2.86 2yucA20 PRO 67 HA 0.03 0.11 0.42 -0.51 4.44 4.49 2yucA20 PRO 67 HB2 0.07 0.04 -0.03 -0.04 2.28 2.33 2yucA20 PRO 67 HB3 0.08 0.04 0.08 -0.04 2.02 2.18 2yucA20 PRO 67 HG2 0.17 -0.03 0.08 -0.04 2.03 2.21 2yucA20 PRO 67 HG3 0.19 0.07 0.06 -0.04 2.03 2.32 2yucA20 PRO 67 HD2 0.31 0.05 0.20 -0.04 3.68 4.19 2yucA20 PRO 67 HD3 0.22 0.25 0.19 -0.04 3.65 4.26 2yucA20 GLN 68 H 0.13 0.10 -0.19 -0.55 8.47 7.96 2yucA20 GLN 68 HA 0.04 0.17 0.87 -0.75 4.36 4.69 2yucA20 GLN 68 HB2 0.10 -0.10 0.10 -0.04 2.15 2.21 2yucA20 GLN 68 HB3 0.08 0.19 0.06 -0.04 2.02 2.32 2yucA20 GLN 68 HG2 0.05 0.04 0.01 -0.04 2.40 2.46 2yucA20 GLN 68 HG3 0.04 -0.01 0.01 -0.04 2.39 2.39 2yucA20 GLN 68 HE21 0.03 0.02 -0.04 -0.04 6.97 6.93 2yucA20 GLN 68 HE22 0.03 -0.04 -0.13 -0.04 7.69 7.52 2yucA20 GLU 69 H 0.00 0.26 -0.26 -0.55 8.60 8.05 2yucA20 GLU 69 HA -0.08 0.03 0.30 -0.75 4.29 3.79 2yucA20 GLU 69 HB2 -0.12 0.06 0.02 -0.04 2.09 2.01 2yucA20 GLU 69 HB3 -0.09 -0.05 0.01 -0.04 1.99 1.82 2yucA20 GLU 69 HG2 -0.32 0.02 -0.09 -0.04 2.34 1.90 2yucA20 GLU 69 HG3 -0.39 0.05 0.02 -0.04 2.34 1.98 2yucA20 SER 70 H -0.01 -0.07 -0.35 -0.55 8.46 7.49 2yucA20 SER 70 HA -0.03 -0.03 0.28 -0.75 4.49 3.96 2yucA20 SER 70 HB2 0.02 0.06 -0.08 -0.04 3.95 3.91 2yucA20 SER 70 HB3 0.01 -0.09 0.06 -0.04 3.93 3.87 2yucA20 SER 71 H 0.00 -0.01 0.16 -0.55 8.46 8.07 2yucA20 SER 71 HA 0.06 0.12 0.47 -0.75 4.49 4.39 2yucA20 SER 71 HB2 0.02 -0.16 0.16 -0.04 3.95 3.94 2yucA20 SER 71 HB3 0.04 0.11 0.03 -0.04 3.93 4.07 2yucA20 GLY 72 H 0.04 -0.13 -0.15 -0.55 8.43 7.63 2yucA20 GLY 72 HA2 0.04 -0.06 0.32 -0.51 4.01 3.80 2yucA20 GLY 72 HA3 0.06 0.25 0.30 -0.51 4.01 4.11 2yucA20 PRO 73 HA 0.03 0.09 0.35 -0.51 4.44 4.39 2yucA20 PRO 73 HB2 0.02 0.01 0.02 -0.04 2.28 2.28 2yucA20 PRO 73 HB3 0.02 0.00 0.09 -0.04 2.02 2.09 2yucA20 PRO 73 HG2 0.02 0.00 0.01 -0.04 2.03 2.03 2yucA20 PRO 73 HG3 0.02 0.02 0.06 -0.04 2.03 2.09 2yucA20 PRO 73 HD2 0.03 0.17 0.19 -0.04 3.68 4.04 2yucA20 PRO 73 HD3 0.02 0.07 0.15 -0.04 3.65 3.85 2yucA20 SER 74 H 0.04 0.08 -0.64 -0.55 8.46 7.40 2yucA20 SER 74 HA 0.04 0.03 0.14 -0.75 4.49 3.95 2yucA20 SER 74 HB2 0.03 -0.09 0.14 -0.04 3.95 3.98 2yucA20 SER 74 HB3 0.06 0.18 -0.03 -0.04 3.93 4.09 2yucA20 SER 75 H 0.02 -0.07 -0.41 -0.55 8.46 7.46 2yucA20 SER 75 HA 0.01 0.14 0.50 -0.75 4.49 4.38 2yucA20 SER 75 HB2 0.00 0.01 -0.01 -0.04 3.95 3.92 2yucA20 SER 75 HB3 0.01 0.02 0.01 -0.04 3.93 3.93 2yucA20 GLY 76 H -0.00 0.20 0.04 -0.55 8.43 8.13 2yucA20 GLY 76 HA2 -0.01 0.18 0.41 -0.51 4.01 4.08 2yucA20 GLY 76 HA3 -0.01 0.09 0.11 -0.51 4.01 3.69