============================================================================= 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 -9.269 -6.432 -7.591 -99.200 -91.000 PHE 14 1.000 -23.355 -4.386 4.717 -99.200 -91.000 HIS 35 0.900 -6.467 -0.349 7.102 -99.200 -91.000 HIS 38 0.900 -0.235 -7.059 9.264 -99.200 -91.000 PHE 49 1.000 18.844 0.969 3.675 -99.200 -91.000 PHE 54 1.000 8.238 -1.551 0.196 -99.200 -91.000 TYR 59 0.840 9.642 0.515 7.075 -99.200 -91.000 HIS 62 0.900 12.017 -3.293 1.691 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2yucA1 GLY 1 HA2 -0.01 -0.05 0.17 -0.51 4.01 3.61 2yucA1 GLY 1 HA3 -0.00 -0.03 0.12 -0.51 4.01 3.58 2yucA1 SER 2 H -0.01 0.13 0.01 -0.55 8.46 8.05 2yucA1 SER 2 HA -0.05 0.21 0.94 -0.75 4.49 4.84 2yucA1 SER 2 HB2 -0.03 -0.02 0.05 -0.04 3.95 3.91 2yucA1 SER 2 HB3 -0.04 0.06 -0.07 -0.04 3.93 3.84 2yucA1 SER 3 H -0.01 0.34 0.06 -0.55 8.46 8.30 2yucA1 SER 3 HA 0.00 0.11 0.76 -0.75 4.49 4.61 2yucA1 SER 3 HB2 0.00 0.01 -0.24 -0.04 3.95 3.68 2yucA1 SER 3 HB3 0.01 0.03 -0.03 -0.04 3.93 3.90 2yucA1 GLY 4 H 0.01 0.19 0.04 -0.55 8.43 8.13 2yucA1 GLY 4 HA2 0.02 0.04 0.33 -0.51 4.01 3.90 2yucA1 GLY 4 HA3 0.03 0.25 0.86 -0.51 4.01 4.64 2yucA1 SER 5 H 0.02 0.10 -0.20 -0.55 8.46 7.83 2yucA1 SER 5 HA 0.02 0.02 0.28 -0.75 4.49 4.05 2yucA1 SER 5 HB2 0.03 0.17 0.24 -0.04 3.95 4.35 2yucA1 SER 5 HB3 0.03 -0.01 0.12 -0.04 3.93 4.03 2yucA1 SER 6 H 0.04 0.15 -0.06 -0.55 8.46 8.05 2yucA1 SER 6 HA 0.04 0.12 0.56 -0.75 4.49 4.45 2yucA1 SER 6 HB2 0.03 -0.09 0.10 -0.04 3.95 3.95 2yucA1 SER 6 HB3 0.03 0.15 -0.14 -0.04 3.93 3.93 2yucA1 GLY 7 H 0.03 0.10 0.11 -0.55 8.43 8.12 2yucA1 GLY 7 HA2 0.05 0.01 0.38 -0.51 4.01 3.95 2yucA1 GLY 7 HA3 0.03 0.03 0.33 -0.51 4.01 3.89 2yucA1 HIS 8 H 0.11 0.14 0.25 -0.55 8.41 8.36 2yucA1 HIS 8 HA 0.01 0.16 0.93 -0.75 4.63 4.98 2yucA1 HIS 8 HB2 0.01 0.05 -0.00 -0.04 3.26 3.28 2yucA1 HIS 8 HB3 0.01 0.04 0.08 -0.04 3.20 3.29 2yucA1 HIS 8 HD2 0.01 0.05 -0.07 -0.04 6.97 6.91 2yucA1 HIS 8 HE1 0.01 0.03 0.05 -0.04 7.75 7.79 2yucA1 LEU 9 H -1.03 0.07 0.14 -0.55 8.37 7.01 2yucA1 LEU 9 HA -0.13 0.06 0.33 -0.75 4.35 3.86 2yucA1 LEU 9 HB2 -0.43 -0.01 0.09 -0.04 1.64 1.25 2yucA1 LEU 9 HB3 -0.12 -0.03 0.12 -0.04 1.64 1.57 2yucA1 LEU 9 HG -0.23 -0.00 0.08 -0.04 1.64 1.45 2yucA1 LEU 9 HD13 -0.14 0.01 0.03 -0.04 0.93 0.79 2yucA1 LEU 9 HD23 -0.07 0.01 0.06 -0.04 0.89 0.85 2yucA1 ASN 10 H -0.04 0.18 0.18 -0.55 8.53 8.30 2yucA1 ASN 10 HA 0.03 0.10 0.78 -0.75 4.76 4.91 2yucA1 ASN 10 HB2 0.01 0.08 0.04 -0.04 2.88 2.96 2yucA1 ASN 10 HB3 0.01 0.11 0.06 -0.04 2.79 2.93 2yucA1 ASN 10 HD21 -0.02 -0.01 0.34 -0.04 7.03 7.30 2yucA1 ASN 10 HD22 -0.02 0.00 0.07 -0.04 7.74 7.76 2yucA1 THR 11 H 0.03 0.12 0.13 -0.55 8.28 8.01 2yucA1 THR 11 HA 0.02 0.18 0.72 -0.75 4.39 4.56 2yucA1 THR 11 HB 0.04 0.02 0.04 -0.04 4.32 4.38 2yucA1 THR 11 HG23 0.05 0.00 -0.16 -0.04 1.22 1.07 2yucA1 CYS 12 H 0.03 0.15 0.07 -0.55 8.50 8.19 2yucA1 CYS 12 HA 0.03 0.19 0.85 -0.75 4.58 4.90 2yucA1 CYS 12 HB2 0.02 -0.03 0.22 -0.04 2.97 3.14 2yucA1 CYS 12 HB3 0.03 0.06 0.10 -0.04 2.97 3.11 2yucA1 SER 13 H 0.05 0.22 -0.11 -0.55 8.46 8.07 2yucA1 SER 13 HA 0.18 0.03 0.31 -0.75 4.49 4.26 2yucA1 SER 13 HB2 -0.02 0.05 0.00 -0.04 3.95 3.94 2yucA1 SER 13 HB3 0.02 0.02 0.05 -0.04 3.93 3.97 2yucA1 PHE 14 H 0.03 0.21 0.15 -0.55 8.34 8.17 2yucA1 PHE 14 HA -0.01 0.15 0.79 -0.75 4.62 4.80 2yucA1 PHE 14 HB2 -0.00 -0.04 0.07 -0.04 3.15 3.14 2yucA1 PHE 14 HB3 -0.00 0.13 -0.11 -0.04 3.06 3.04 2yucA1 PHE 14 HD2 -0.00 -0.03 -0.03 -0.04 7.28 7.17 2yucA1 PHE 14 HE2 -0.00 -0.00 -0.01 -0.04 7.38 7.32 2yucA1 PHE 14 HZ -0.00 -0.00 -0.01 -0.04 7.32 7.27 2yucA1 ASN 15 H 0.09 0.16 0.13 -0.55 8.53 8.36 2yucA1 ASN 15 HA -0.02 0.04 0.35 -0.75 4.76 4.37 2yucA1 ASN 15 HB2 -0.05 -0.05 -0.16 -0.04 2.88 2.58 2yucA1 ASN 15 HB3 -0.29 0.13 0.24 -0.04 2.79 2.82 2yucA1 ASN 15 HD21 -0.09 -0.00 0.21 -0.04 7.03 7.11 2yucA1 ASN 15 HD22 -0.04 -0.01 0.05 -0.04 7.74 7.69 2yucA1 VAL 16 H -0.04 0.09 -0.18 -0.55 8.24 7.55 2yucA1 VAL 16 HA -0.07 0.12 0.75 -0.75 4.13 4.17 2yucA1 VAL 16 HB -0.08 0.04 -0.35 -0.04 2.12 1.70 2yucA1 VAL 16 HG13 -0.14 0.00 -0.46 -0.04 0.97 0.34 2yucA1 VAL 16 HG23 -0.04 0.00 -0.46 -0.04 0.95 0.41 2yucA1 ILE 17 H -0.05 0.08 -0.05 -0.55 8.25 7.68 2yucA1 ILE 17 HA -0.02 0.26 0.85 -0.75 4.18 4.52 2yucA1 ILE 17 HB -0.01 0.12 0.03 -0.04 1.89 1.99 2yucA1 ILE 17 HG12 -0.03 -0.31 -0.22 -0.04 1.49 0.89 2yucA1 ILE 17 HG13 -0.02 0.06 -0.18 -0.04 1.21 1.03 2yucA1 ILE 17 HG23 -0.02 0.02 -0.32 -0.04 0.93 0.58 2yucA1 ILE 17 HD13 -0.01 0.03 -0.05 -0.04 0.88 0.81 2yucA1 PRO 18 HA -0.03 0.04 0.38 -0.51 4.44 4.33 2yucA1 PRO 18 HB2 -0.00 0.14 -0.05 -0.04 2.28 2.32 2yucA1 PRO 18 HB3 -0.01 0.02 0.04 -0.04 2.02 2.03 2yucA1 PRO 18 HG2 -0.00 0.04 -0.03 -0.04 2.03 2.00 2yucA1 PRO 18 HG3 -0.00 0.06 0.02 -0.04 2.03 2.06 2yucA1 PRO 18 HD2 -0.01 0.09 0.19 -0.04 3.68 3.90 2yucA1 PRO 18 HD3 -0.01 0.16 0.12 -0.04 3.65 3.88 2yucA1 CYS 19 H -0.01 0.23 0.22 -0.55 8.50 8.39 2yucA1 CYS 19 HA 0.03 0.13 0.70 -0.75 4.58 4.69 2yucA1 CYS 19 HB2 0.02 0.27 0.25 -0.04 2.97 3.47 2yucA1 CYS 19 HB3 0.06 0.02 0.27 -0.04 2.97 3.28 2yucA1 PRO 20 HA 0.01 0.14 0.41 -0.51 4.44 4.49 2yucA1 PRO 20 HB2 0.01 0.07 -0.00 -0.04 2.28 2.32 2yucA1 PRO 20 HB3 0.01 0.05 0.10 -0.04 2.02 2.14 2yucA1 PRO 20 HG2 0.03 0.03 0.06 -0.04 2.03 2.11 2yucA1 PRO 20 HG3 0.03 0.05 0.07 -0.04 2.03 2.14 2yucA1 PRO 20 HD2 0.08 0.04 0.27 -0.04 3.68 4.03 2yucA1 PRO 20 HD3 0.03 0.25 0.27 -0.04 3.65 4.16 2yucA1 ASN 21 H 0.04 0.05 -0.26 -0.55 8.53 7.82 2yucA1 ASN 21 HA 0.00 0.17 0.37 -0.75 4.76 4.55 2yucA1 ASN 21 HB2 0.03 -0.13 -0.07 -0.04 2.88 2.66 2yucA1 ASN 21 HB3 -0.01 0.15 -0.09 -0.04 2.79 2.80 2yucA1 ASN 21 HD21 -0.05 -0.05 -0.25 -0.04 7.03 6.63 2yucA1 ASN 21 HD22 -0.05 0.07 0.02 -0.04 7.74 7.74 2yucA1 ARG 22 H 0.02 0.20 -0.70 -0.55 8.46 7.43 2yucA1 ARG 22 HA 0.01 0.06 0.21 -0.75 4.34 3.86 2yucA1 ARG 22 HB2 0.00 -0.07 0.11 -0.04 1.90 1.90 2yucA1 ARG 22 HB3 0.00 0.06 -0.46 -0.04 1.80 1.36 2yucA1 ARG 22 HG2 0.00 0.00 -0.09 -0.04 1.67 1.54 2yucA1 ARG 22 HG3 -0.00 -0.12 0.12 -0.04 1.67 1.64 2yucA1 ARG 22 HD2 -0.01 0.19 0.10 -0.04 3.22 3.46 2yucA1 ARG 22 HD3 -0.01 -0.10 0.03 -0.04 3.22 3.10 2yucA1 CYS 23 H 0.04 -0.06 -0.18 -0.55 8.50 7.75 2yucA1 CYS 23 HA 0.02 0.27 0.74 -0.75 4.58 4.85 2yucA1 CYS 23 HB2 0.04 0.02 0.02 -0.04 2.97 3.01 2yucA1 CYS 23 HB3 0.04 -0.02 -0.10 -0.04 2.97 2.85 2yucA1 PRO 24 HA 0.01 0.07 0.36 -0.51 4.44 4.37 2yucA1 PRO 24 HB2 0.01 0.03 0.24 -0.04 2.28 2.51 2yucA1 PRO 24 HB3 0.00 0.04 0.12 -0.04 2.02 2.14 2yucA1 PRO 24 HG2 0.01 0.02 0.09 -0.04 2.03 2.11 2yucA1 PRO 24 HG3 0.01 0.06 0.10 -0.04 2.03 2.15 2yucA1 PRO 24 HD2 0.02 0.02 0.16 -0.04 3.68 3.84 2yucA1 PRO 24 HD3 0.01 0.23 0.21 -0.04 3.65 4.06 2yucA1 MET 25 H 0.00 0.71 0.19 -0.55 8.47 8.82 2yucA1 MET 25 HA -0.03 0.09 0.62 -0.75 4.52 4.45 2yucA1 MET 25 HB2 0.06 -0.12 -0.25 -0.04 2.15 1.80 2yucA1 MET 25 HB3 -0.14 0.00 -0.09 -0.04 2.03 1.76 2yucA1 MET 25 HG2 0.01 0.26 0.21 -0.04 2.63 3.07 2yucA1 MET 25 HG3 0.05 -0.05 -0.06 -0.04 2.56 2.46 2yucA1 MET 25 HE3 -0.09 -0.04 0.01 -0.04 2.10 1.94 2yucA1 LYS 26 H -0.07 0.22 0.13 -0.55 8.42 8.14 2yucA1 LYS 26 HA -0.10 0.17 0.99 -0.75 4.32 4.63 2yucA1 LYS 26 HB2 -0.05 -0.00 -0.13 -0.04 1.87 1.65 2yucA1 LYS 26 HB3 -0.05 0.11 -0.39 -0.04 1.79 1.41 2yucA1 LYS 26 HG2 -0.03 -0.06 -0.34 -0.04 1.46 0.99 2yucA1 LYS 26 HG3 -0.02 0.03 -0.13 -0.04 1.46 1.30 2yucA1 LYS 26 HD2 -0.01 0.02 -0.27 -0.04 1.69 1.39 2yucA1 LYS 26 HD3 -0.02 -0.04 -0.40 -0.04 1.68 1.18 2yucA1 LYS 26 HE2 -0.00 0.03 -0.11 -0.04 2.99 2.87 2yucA1 LYS 26 HE3 -0.01 -0.02 -0.09 -0.04 2.99 2.83 2yucA1 LEU 27 H -0.11 0.31 0.15 -0.55 8.37 8.17 2yucA1 LEU 27 HA -0.10 0.25 0.96 -0.75 4.35 4.70 2yucA1 LEU 27 HB2 -0.08 -0.18 0.01 -0.04 1.64 1.36 2yucA1 LEU 27 HB3 -0.09 0.04 -0.01 -0.04 1.64 1.54 2yucA1 LEU 27 HG -0.23 0.08 -0.12 -0.04 1.64 1.32 2yucA1 LEU 27 HD13 -0.42 0.09 -0.55 -0.04 0.93 0.01 2yucA1 LEU 27 HD23 -0.21 -0.00 -0.02 -0.04 0.89 0.62 2yucA1 SER 28 H -0.06 0.29 0.24 -0.55 8.46 8.39 2yucA1 SER 28 HA -0.05 -0.02 0.42 -0.75 4.49 4.09 2yucA1 SER 28 HB2 -0.05 -0.02 -0.38 -0.04 3.95 3.45 2yucA1 SER 28 HB3 -0.05 -0.16 0.20 -0.04 3.93 3.88 2yucA1 ARG 29 H -0.04 0.29 0.14 -0.55 8.46 8.31 2yucA1 ARG 29 HA -0.01 0.20 0.74 -0.75 4.34 4.51 2yucA1 ARG 29 HB2 -0.02 0.01 0.09 -0.04 1.90 1.94 2yucA1 ARG 29 HB3 -0.02 0.05 0.15 -0.04 1.80 1.94 2yucA1 ARG 29 HG2 -0.01 0.02 0.08 -0.04 1.67 1.72 2yucA1 ARG 29 HG3 -0.01 0.03 0.04 -0.04 1.67 1.69 2yucA1 ARG 29 HD2 -0.01 0.00 0.14 -0.04 3.22 3.31 2yucA1 ARG 29 HD3 -0.00 -0.00 0.12 -0.04 3.22 3.29 2yucA1 ARG 30 H -0.02 -0.13 -0.56 -0.55 8.46 7.20 2yucA1 ARG 30 HA -0.00 0.26 0.79 -0.75 4.34 4.63 2yucA1 ARG 30 HB2 -0.01 0.07 0.04 -0.04 1.90 1.97 2yucA1 ARG 30 HB3 -0.01 0.03 -0.20 -0.04 1.80 1.57 2yucA1 ARG 30 HG2 -0.02 -0.11 -0.02 -0.04 1.67 1.48 2yucA1 ARG 30 HG3 -0.01 0.07 -0.30 -0.04 1.67 1.39 2yucA1 ARG 30 HD2 -0.01 0.03 -0.06 -0.04 3.22 3.15 2yucA1 ARG 30 HD3 -0.02 0.02 -0.04 -0.04 3.22 3.14 2yucA1 ASP 31 H -0.01 0.00 -0.03 -0.55 8.40 7.82 2yucA1 ASP 31 HA 0.02 0.22 0.59 -0.75 4.63 4.70 2yucA1 ASP 31 HB2 -0.02 -0.04 -0.04 -0.04 2.71 2.57 2yucA1 ASP 31 HB3 0.01 0.07 0.07 -0.04 2.70 2.81 2yucA1 LEU 32 H 0.01 0.04 -0.56 -0.55 8.37 7.32 2yucA1 LEU 32 HA 0.05 0.06 0.46 -0.75 4.35 4.16 2yucA1 LEU 32 HB2 0.01 0.10 0.14 -0.04 1.64 1.85 2yucA1 LEU 32 HB3 0.02 0.08 0.00 -0.04 1.64 1.70 2yucA1 LEU 32 HG 0.01 0.05 0.03 -0.04 1.64 1.70 2yucA1 LEU 32 HD13 0.05 -0.02 0.00 -0.04 0.93 0.92 2yucA1 LEU 32 HD23 0.00 -0.03 0.07 -0.04 0.89 0.89 2yucA1 PRO 33 HA 0.03 0.10 0.39 -0.51 4.44 4.46 2yucA1 PRO 33 HB2 0.02 0.06 0.00 -0.04 2.28 2.32 2yucA1 PRO 33 HB3 0.02 0.05 0.07 -0.04 2.02 2.11 2yucA1 PRO 33 HG2 0.02 0.12 -0.04 -0.04 2.03 2.09 2yucA1 PRO 33 HG3 0.01 0.07 0.01 -0.04 2.03 2.09 2yucA1 PRO 33 HD2 0.02 0.02 -0.39 -0.04 3.68 3.29 2yucA1 PRO 33 HD3 0.02 0.13 -0.01 -0.04 3.65 3.74 2yucA1 ALA 34 H 0.06 0.16 -0.97 -0.55 8.40 7.11 2yucA1 ALA 34 HA 0.09 0.19 0.79 -0.75 4.34 4.66 2yucA1 ALA 34 HB3 0.07 0.03 0.03 -0.04 1.41 1.49 2yucA1 HIS 35 H 0.12 0.30 -0.24 -0.55 8.41 8.05 2yucA1 HIS 35 HA -0.01 0.18 0.88 -0.75 4.63 4.93 2yucA1 HIS 35 HB2 -0.01 0.07 -0.00 -0.04 3.26 3.28 2yucA1 HIS 35 HB3 0.00 0.08 0.18 -0.04 3.20 3.42 2yucA1 HIS 35 HD2 -0.00 -0.04 -0.09 -0.04 6.97 6.79 2yucA1 HIS 35 HE1 -0.01 0.04 0.14 -0.04 7.75 7.87 2yucA1 LEU 36 H 0.05 0.36 0.11 -0.55 8.37 8.35 2yucA1 LEU 36 HA -0.18 0.08 0.47 -0.75 4.35 3.97 2yucA1 LEU 36 HB2 0.00 0.06 -0.01 -0.04 1.64 1.65 2yucA1 LEU 36 HB3 -0.02 0.05 0.12 -0.04 1.64 1.75 2yucA1 LEU 36 HG 0.07 0.28 0.18 -0.04 1.64 2.13 2yucA1 LEU 36 HD13 0.03 0.00 -0.00 -0.04 0.93 0.92 2yucA1 LEU 36 HD23 0.11 -0.03 -0.00 -0.04 0.89 0.93 2yucA1 GLN 37 H 0.02 -0.06 -0.74 -0.55 8.47 7.15 2yucA1 GLN 37 HA 0.02 0.22 0.59 -0.75 4.36 4.43 2yucA1 GLN 37 HB2 0.04 0.13 0.03 -0.04 2.15 2.30 2yucA1 GLN 37 HB3 0.14 -0.08 -0.03 -0.04 2.02 2.01 2yucA1 GLN 37 HG2 -0.05 0.02 -0.06 -0.04 2.40 2.27 2yucA1 GLN 37 HG3 0.02 -0.04 -0.40 -0.04 2.39 1.93 2yucA1 GLN 37 HE21 -0.04 0.00 -0.02 -0.04 6.97 6.88 2yucA1 GLN 37 HE22 -0.02 0.01 -0.02 -0.04 7.69 7.62 2yucA1 HIS 38 H 0.22 0.15 -0.13 -0.55 8.41 8.11 2yucA1 HIS 38 HA -0.03 0.12 0.69 -0.75 4.63 4.66 2yucA1 HIS 38 HB2 0.01 -0.38 0.31 -0.04 3.26 3.16 2yucA1 HIS 38 HB3 0.01 0.17 -0.18 -0.04 3.20 3.15 2yucA1 HIS 38 HD2 0.00 -0.04 -0.07 -0.04 6.97 6.82 2yucA1 HIS 38 HE1 0.01 0.02 -0.01 -0.04 7.75 7.73 2yucA1 ASP 39 H -0.11 0.26 0.02 -0.55 8.40 8.02 2yucA1 ASP 39 HA -0.15 0.16 0.86 -0.75 4.63 4.75 2yucA1 ASP 39 HB2 -0.07 0.13 0.22 -0.04 2.71 2.94 2yucA1 ASP 39 HB3 0.18 -0.04 0.22 -0.04 2.70 3.02 2yucA1 CYS 40 H -0.24 -0.05 0.04 -0.55 8.50 7.71 2yucA1 CYS 40 HA -0.54 0.21 0.87 -0.75 4.58 4.37 2yucA1 CYS 40 HB2 -0.80 0.04 -0.24 -0.04 2.97 1.93 2yucA1 CYS 40 HB3 -0.25 0.01 0.05 -0.04 2.97 2.73 2yucA1 PRO 41 HA -0.02 0.13 0.36 -0.51 4.44 4.41 2yucA1 PRO 41 HB2 0.00 0.07 -0.04 -0.04 2.28 2.27 2yucA1 PRO 41 HB3 0.02 0.07 0.04 -0.04 2.02 2.11 2yucA1 PRO 41 HG2 0.04 -0.10 0.07 -0.04 2.03 2.00 2yucA1 PRO 41 HG3 0.06 0.13 -0.00 -0.04 2.03 2.18 2yucA1 PRO 41 HD2 0.08 0.05 0.16 -0.04 3.68 3.93 2yucA1 PRO 41 HD3 0.13 0.28 0.14 -0.04 3.65 4.17 2yucA1 LYS 42 H -0.01 0.14 -0.08 -0.55 8.42 7.92 2yucA1 LYS 42 HA -0.04 0.15 0.57 -0.75 4.32 4.26 2yucA1 LYS 42 HB2 -0.01 -0.01 -0.08 -0.04 1.87 1.73 2yucA1 LYS 42 HB3 -0.02 0.09 0.10 -0.04 1.79 1.91 2yucA1 LYS 42 HG2 -0.00 -0.12 -0.06 -0.04 1.46 1.23 2yucA1 LYS 42 HG3 0.00 0.03 -0.07 -0.04 1.46 1.38 2yucA1 LYS 42 HD2 -0.01 0.08 -0.02 -0.04 1.69 1.69 2yucA1 LYS 42 HD3 -0.02 0.00 -0.02 -0.04 1.68 1.60 2yucA1 LYS 42 HE2 -0.01 -0.02 -0.09 -0.04 2.99 2.83 2yucA1 LYS 42 HE3 -0.00 0.00 -0.01 -0.04 2.99 2.94 2yucA1 ARG 43 H -0.07 0.23 -1.18 -0.55 8.46 6.89 2yucA1 ARG 43 HA -0.07 -0.01 0.20 -0.75 4.34 3.71 2yucA1 ARG 43 HB2 -0.08 0.07 -0.07 -0.04 1.90 1.78 2yucA1 ARG 43 HB3 -0.10 -0.08 -0.02 -0.04 1.80 1.56 2yucA1 ARG 43 HG2 -0.07 0.02 -0.08 -0.04 1.67 1.51 2yucA1 ARG 43 HG3 -0.10 -0.07 -0.14 -0.04 1.67 1.32 2yucA1 ARG 43 HD2 -0.06 -0.17 0.01 -0.04 3.22 2.97 2yucA1 ARG 43 HD3 -0.02 0.05 0.09 -0.04 3.22 3.30 2yucA1 ARG 44 H -0.07 -0.06 -0.93 -0.55 8.46 6.85 2yucA1 ARG 44 HA -0.06 -0.05 0.21 -0.75 4.34 3.69 2yucA1 ARG 44 HB2 -0.06 0.16 0.48 -0.04 1.90 2.45 2yucA1 ARG 44 HB3 -0.05 -0.09 0.15 -0.04 1.80 1.77 2yucA1 ARG 44 HG2 -0.04 0.05 -0.07 -0.04 1.67 1.57 2yucA1 ARG 44 HG3 -0.04 0.05 -0.51 -0.04 1.67 1.13 2yucA1 ARG 44 HD2 -0.02 0.02 0.00 -0.04 3.22 3.18 2yucA1 ARG 44 HD3 -0.03 -0.03 0.01 -0.04 3.22 3.13 2yucA1 LEU 45 H -0.12 0.09 -0.07 -0.55 8.37 7.72 2yucA1 LEU 45 HA -0.25 0.17 0.72 -0.75 4.35 4.24 2yucA1 LEU 45 HB2 -0.24 0.00 -0.09 -0.04 1.64 1.27 2yucA1 LEU 45 HB3 -0.80 -0.04 -0.08 -0.04 1.64 0.68 2yucA1 LEU 45 HG -0.20 0.13 -0.37 -0.04 1.64 1.15 2yucA1 LEU 45 HD13 -0.28 -0.01 -0.11 -0.04 0.93 0.49 2yucA1 LEU 45 HD23 -0.35 0.04 0.06 -0.04 0.89 0.60 2yucA1 LYS 46 H -0.08 0.25 0.01 -0.55 8.42 8.05 2yucA1 LYS 46 HA -0.00 0.12 0.70 -0.75 4.32 4.38 2yucA1 LYS 46 HB2 -0.05 -0.03 -0.13 -0.04 1.87 1.61 2yucA1 LYS 46 HB3 -0.02 0.02 -0.02 -0.04 1.79 1.73 2yucA1 LYS 46 HG2 0.05 0.27 -0.46 -0.04 1.46 1.27 2yucA1 LYS 46 HG3 0.00 -0.26 -0.23 -0.04 1.46 0.93 2yucA1 LYS 46 HD2 -0.02 -0.04 -0.11 -0.04 1.69 1.47 2yucA1 LYS 46 HD3 -0.01 -0.01 -0.09 -0.04 1.68 1.53 2yucA1 LYS 46 HE2 -0.00 -0.01 -0.05 -0.04 2.99 2.89 2yucA1 LYS 46 HE3 0.01 0.07 -0.05 -0.04 2.99 2.98 2yucA1 CYS 47 H 0.16 0.07 -0.03 -0.55 8.50 8.15 2yucA1 CYS 47 HA 0.33 0.15 0.36 -0.75 4.58 4.66 2yucA1 CYS 47 HB2 0.36 0.20 0.09 -0.04 2.97 3.58 2yucA1 CYS 47 HB3 0.24 -0.25 0.07 -0.04 2.97 2.99 2yucA1 GLU 48 H 0.07 0.16 0.17 -0.55 8.60 8.45 2yucA1 GLU 48 HA -0.07 0.21 0.62 -0.75 4.29 4.29 2yucA1 GLU 48 HB2 -0.65 0.02 0.04 -0.04 2.09 1.46 2yucA1 GLU 48 HB3 -0.26 0.03 0.14 -0.04 1.99 1.87 2yucA1 GLU 48 HG2 0.00 -0.08 0.11 -0.04 2.34 2.32 2yucA1 GLU 48 HG3 -0.08 0.02 0.04 -0.04 2.34 2.28 2yucA1 PHE 49 H 0.18 -0.20 -0.21 -0.55 8.34 7.55 2yucA1 PHE 49 HA 0.04 0.32 0.90 -0.75 4.62 5.13 2yucA1 PHE 49 HB2 0.08 -0.31 0.07 -0.04 3.15 2.94 2yucA1 PHE 49 HB3 0.04 0.34 0.11 -0.04 3.06 3.50 2yucA1 PHE 49 HD2 0.02 0.13 0.08 -0.04 7.28 7.47 2yucA1 PHE 49 HE2 -0.01 0.01 0.03 -0.04 7.38 7.38 2yucA1 PHE 49 HZ -0.01 -0.02 0.02 -0.04 7.32 7.27 2yucA1 CYS 50 H 0.36 -0.05 0.02 -0.55 8.50 8.28 2yucA1 CYS 50 HA 0.14 0.27 0.43 -0.75 4.58 4.67 2yucA1 CYS 50 HB2 0.18 0.07 0.03 -0.04 2.97 3.20 2yucA1 CYS 50 HB3 0.24 -0.21 0.07 -0.04 2.97 3.02 2yucA1 GLY 51 H 0.16 -0.19 -0.56 -0.55 8.43 7.29 2yucA1 GLY 51 HA2 0.05 0.21 0.19 -0.51 4.01 3.96 2yucA1 GLY 51 HA3 0.03 0.13 0.22 -0.51 4.01 3.89 2yucA1 CYS 52 H -0.03 -0.07 -0.05 -0.55 8.50 7.80 2yucA1 CYS 52 HA -0.19 0.15 0.81 -0.75 4.58 4.59 2yucA1 CYS 52 HB2 -0.38 -0.11 -0.01 -0.04 2.97 2.44 2yucA1 CYS 52 HB3 -0.40 0.06 0.00 -0.04 2.97 2.59 2yucA1 ASP 53 H -0.23 0.14 0.09 -0.55 8.40 7.85 2yucA1 ASP 53 HA -0.17 0.16 0.43 -0.75 4.63 4.30 2yucA1 ASP 53 HB2 -0.17 -0.03 0.10 -0.04 2.71 2.57 2yucA1 ASP 53 HB3 -0.12 0.10 0.05 -0.04 2.70 2.70 2yucA1 PHE 54 H -0.03 0.47 0.38 -0.55 8.34 8.61 2yucA1 PHE 54 HA -0.01 0.11 0.71 -0.75 4.62 4.67 2yucA1 PHE 54 HB2 0.13 0.02 0.01 -0.04 3.15 3.27 2yucA1 PHE 54 HB3 0.03 -0.24 0.14 -0.04 3.06 2.95 2yucA1 PHE 54 HD2 -0.12 -0.13 0.06 -0.04 7.28 7.05 2yucA1 PHE 54 HE2 -0.20 -0.11 0.01 -0.04 7.38 7.05 2yucA1 PHE 54 HZ 0.00 -0.04 -0.01 -0.04 7.32 7.23 2yucA1 SER 55 H 0.23 0.05 0.16 -0.55 8.46 8.35 2yucA1 SER 55 HA 0.05 0.33 0.70 -0.75 4.49 4.82 2yucA1 SER 55 HB2 0.08 -0.23 0.13 -0.04 3.95 3.90 2yucA1 SER 55 HB3 0.03 0.15 0.11 -0.04 3.93 4.18 2yucA1 GLY 56 H 0.12 0.17 0.27 -0.55 8.43 8.46 2yucA1 GLY 56 HA2 0.11 0.20 0.60 -0.51 4.01 4.41 2yucA1 GLY 56 HA3 0.13 0.19 0.38 -0.51 4.01 4.20 2yucA1 GLU 57 H 0.17 0.10 0.04 -0.55 8.60 8.37 2yucA1 GLU 57 HA 0.07 0.18 0.55 -0.75 4.29 4.33 2yucA1 GLU 57 HB2 0.31 0.04 0.11 -0.04 2.09 2.50 2yucA1 GLU 57 HB3 0.11 0.01 0.03 -0.04 1.99 2.09 2yucA1 GLU 57 HG2 0.08 0.03 0.02 -0.04 2.34 2.43 2yucA1 GLU 57 HG3 0.05 0.00 0.06 -0.04 2.34 2.42 2yucA1 ALA 58 H 0.09 -0.02 -0.42 -0.55 8.40 7.50 2yucA1 ALA 58 HA -0.02 0.23 0.74 -0.75 4.34 4.54 2yucA1 ALA 58 HB3 -0.12 0.01 0.04 -0.04 1.41 1.30 2yucA1 TYR 59 H 0.17 0.40 -0.03 -0.55 8.29 8.28 2yucA1 TYR 59 HA 0.02 0.02 0.22 -0.75 4.56 4.06 2yucA1 TYR 59 HB2 0.09 0.19 0.04 -0.04 3.06 3.33 2yucA1 TYR 59 HB3 0.05 0.03 -0.04 -0.04 2.98 2.98 2yucA1 TYR 59 HD2 0.12 0.01 -0.16 -0.04 7.15 7.07 2yucA1 TYR 59 HE2 0.08 -0.05 -0.53 -0.04 6.85 6.30 2yucA1 GLU 60 H 0.11 0.03 -1.04 -0.55 8.60 7.15 2yucA1 GLU 60 HA 0.05 0.13 0.52 -0.75 4.29 4.24 2yucA1 GLU 60 HB2 0.05 0.05 0.02 -0.04 2.09 2.17 2yucA1 GLU 60 HB3 0.02 -0.01 -0.04 -0.04 1.99 1.92 2yucA1 GLU 60 HG2 0.08 0.13 0.04 -0.04 2.34 2.56 2yucA1 GLU 60 HG3 0.03 -0.04 0.02 -0.04 2.34 2.31 2yucA1 SER 61 H 0.01 0.25 -0.06 -0.55 8.46 8.12 2yucA1 SER 61 HA -0.02 0.09 0.55 -0.75 4.49 4.36 2yucA1 SER 61 HB2 -0.03 -0.02 0.17 -0.04 3.95 4.03 2yucA1 SER 61 HB3 -0.01 -0.01 0.12 -0.04 3.93 3.99 2yucA1 HIS 62 H 0.02 0.34 -0.65 -0.55 8.41 7.57 2yucA1 HIS 62 HA -0.14 0.19 0.63 -0.75 4.63 4.56 2yucA1 HIS 62 HB2 -0.29 -0.07 -0.14 -0.04 3.26 2.71 2yucA1 HIS 62 HB3 -0.22 -0.03 -0.27 -0.04 3.20 2.63 2yucA1 HIS 62 HD2 -0.46 0.01 0.00 -0.04 6.97 6.48 2yucA1 HIS 62 HE1 0.21 -0.17 0.01 -0.04 7.75 7.76 2yucA1 GLU 63 H -0.05 0.32 -0.40 -0.55 8.60 7.93 2yucA1 GLU 63 HA -0.02 0.00 0.36 -0.75 4.29 3.89 2yucA1 GLU 63 HB2 -0.08 0.23 0.19 -0.04 2.09 2.39 2yucA1 GLU 63 HB3 -0.03 -0.01 -0.01 -0.04 1.99 1.89 2yucA1 GLU 63 HG2 -0.02 0.00 0.05 -0.04 2.34 2.34 2yucA1 GLU 63 HG3 0.03 -0.03 0.04 -0.04 2.34 2.34 2yucA1 GLY 64 H -0.10 0.08 -0.51 -0.55 8.43 7.35 2yucA1 GLY 64 HA2 -0.13 0.20 0.83 -0.51 4.01 4.40 2yucA1 GLY 64 HA3 -0.09 0.01 0.21 -0.51 4.01 3.63 2yucA1 MET 65 H -0.20 0.05 -0.30 -0.55 8.47 7.46 2yucA1 MET 65 HA -0.19 0.20 0.87 -0.75 4.52 4.64 2yucA1 MET 65 HB2 -0.17 0.06 0.26 -0.04 2.15 2.25 2yucA1 MET 65 HB3 -0.13 -0.02 0.11 -0.04 2.03 1.94 2yucA1 MET 65 HG2 -0.10 0.08 0.02 -0.04 2.63 2.59 2yucA1 MET 65 HG3 -0.08 -0.03 0.02 -0.04 2.56 2.42 2yucA1 MET 65 HE3 -0.06 -0.01 -0.06 -0.04 2.10 1.92 2yucA1 CYS 66 H -0.32 0.22 -0.29 -0.55 8.50 7.56 2yucA1 CYS 66 HA -0.78 0.19 0.77 -0.75 4.58 4.01 2yucA1 CYS 66 HB2 -0.27 0.17 -0.04 -0.04 2.97 2.78 2yucA1 CYS 66 HB3 -0.35 0.01 -0.05 -0.04 2.97 2.54 2yucA1 PRO 67 HA -0.03 0.11 0.41 -0.51 4.44 4.42 2yucA1 PRO 67 HB2 0.07 0.06 -0.03 -0.04 2.28 2.33 2yucA1 PRO 67 HB3 0.05 0.04 0.09 -0.04 2.02 2.16 2yucA1 PRO 67 HG2 0.20 0.01 0.07 -0.04 2.03 2.26 2yucA1 PRO 67 HG3 0.25 0.08 0.07 -0.04 2.03 2.38 2yucA1 PRO 67 HD2 0.20 0.02 0.21 -0.04 3.68 4.07 2yucA1 PRO 67 HD3 0.02 0.26 0.23 -0.04 3.65 4.12 2yucA1 GLN 68 H 0.08 0.07 -0.24 -0.55 8.47 7.83 2yucA1 GLN 68 HA 0.03 0.16 0.84 -0.75 4.36 4.64 2yucA1 GLN 68 HB2 0.12 -0.16 0.06 -0.04 2.15 2.13 2yucA1 GLN 68 HB3 0.10 0.31 0.04 -0.04 2.02 2.43 2yucA1 GLN 68 HG2 0.06 0.04 -0.07 -0.04 2.40 2.39 2yucA1 GLN 68 HG3 0.05 0.01 -0.04 -0.04 2.39 2.37 2yucA1 GLN 68 HE21 0.11 0.03 -0.07 -0.04 6.97 6.99 2yucA1 GLN 68 HE22 0.09 -0.01 -0.11 -0.04 7.69 7.61 2yucA1 GLU 69 H -0.06 0.27 -0.30 -0.55 8.60 7.97 2yucA1 GLU 69 HA -0.25 0.01 0.35 -0.75 4.29 3.64 2yucA1 GLU 69 HB2 -0.47 0.03 0.05 -0.04 2.09 1.66 2yucA1 GLU 69 HB3 -0.23 0.11 0.04 -0.04 1.99 1.87 2yucA1 GLU 69 HG2 -0.07 -0.13 -0.01 -0.04 2.34 2.09 2yucA1 GLU 69 HG3 -0.08 0.04 -0.39 -0.04 2.34 1.87 2yucA1 SER 70 H 0.01 -0.05 -0.23 -0.55 8.46 7.65 2yucA1 SER 70 HA 0.09 0.25 0.87 -0.75 4.49 4.95 2yucA1 SER 70 HB2 0.01 0.00 -0.07 -0.04 3.95 3.85 2yucA1 SER 70 HB3 0.01 -0.14 0.11 -0.04 3.93 3.88 2yucA1 SER 71 H 0.03 -0.03 0.05 -0.55 8.46 7.96 2yucA1 SER 71 HA 0.03 -0.02 0.35 -0.75 4.49 4.10 2yucA1 SER 71 HB2 0.02 -0.06 0.14 -0.04 3.95 4.01 2yucA1 SER 71 HB3 0.03 -0.01 0.08 -0.04 3.93 3.99 2yucA1 GLY 72 H 0.03 0.03 0.15 -0.55 8.43 8.09 2yucA1 GLY 72 HA2 0.05 0.22 0.84 -0.51 4.01 4.61 2yucA1 GLY 72 HA3 0.04 0.08 0.34 -0.51 4.01 3.96 2yucA1 PRO 73 HA 0.02 0.02 0.40 -0.51 4.44 4.37 2yucA1 PRO 73 HB2 0.01 -0.07 -0.21 -0.04 2.28 1.97 2yucA1 PRO 73 HB3 0.01 0.04 0.04 -0.04 2.02 2.07 2yucA1 PRO 73 HG2 0.01 0.03 -0.09 -0.04 2.03 1.94 2yucA1 PRO 73 HG3 0.01 0.10 -0.00 -0.04 2.03 2.10 2yucA1 PRO 73 HD2 0.03 0.11 0.17 -0.04 3.68 3.94 2yucA1 PRO 73 HD3 0.03 0.20 0.13 -0.04 3.65 3.98 2yucA1 SER 74 H 0.01 0.09 0.10 -0.55 8.46 8.12 2yucA1 SER 74 HA 0.01 0.12 0.44 -0.75 4.49 4.30 2yucA1 SER 74 HB2 0.01 -0.05 0.20 -0.04 3.95 4.06 2yucA1 SER 74 HB3 0.01 0.02 0.02 -0.04 3.93 3.94 2yucA1 SER 75 H 0.01 0.10 -0.01 -0.55 8.46 8.01 2yucA1 SER 75 HA 0.01 0.18 0.90 -0.75 4.49 4.83 2yucA1 SER 75 HB2 0.00 0.02 0.04 -0.04 3.95 3.97 2yucA1 SER 75 HB3 0.00 -0.01 -0.01 -0.04 3.93 3.88 2yucA1 GLY 76 H 0.01 0.23 -0.12 -0.55 8.43 8.00 2yucA1 GLY 76 HA2 0.00 0.04 0.11 -0.51 4.01 3.65 2yucA1 GLY 76 HA3 0.00 0.18 0.46 -0.51 4.01 4.14