============================================================================= 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 -3.947 -4.066 -2.338 -99.200 -91.000 PHE 14 1.000 -23.818 -3.286 3.035 -99.200 -91.000 HIS 35 0.900 -6.604 -0.558 7.239 -99.200 -91.000 HIS 38 0.900 -0.644 -6.845 9.642 -99.200 -91.000 PHE 49 1.000 18.697 -0.956 7.022 -99.200 -91.000 PHE 54 1.000 9.235 -2.995 2.016 -99.200 -91.000 TYR 59 0.840 10.166 -0.316 9.249 -99.200 -91.000 HIS 62 0.900 12.342 -4.510 3.635 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2yucA14 GLY 1 HA2 0.02 -0.03 0.12 -0.51 4.01 3.61 2yucA14 GLY 1 HA3 0.03 -0.06 0.19 -0.51 4.01 3.66 2yucA14 SER 2 H 0.03 0.13 0.08 -0.55 8.46 8.16 2yucA14 SER 2 HA 0.01 0.12 0.89 -0.75 4.49 4.75 2yucA14 SER 2 HB2 0.01 -0.02 -0.02 -0.04 3.95 3.89 2yucA14 SER 2 HB3 0.01 -0.00 0.00 -0.04 3.93 3.90 2yucA14 SER 3 H 0.01 0.05 0.13 -0.55 8.46 8.11 2yucA14 SER 3 HA 0.06 0.20 0.90 -0.75 4.49 4.89 2yucA14 SER 3 HB2 0.11 -0.01 0.03 -0.04 3.95 4.04 2yucA14 SER 3 HB3 0.05 0.05 -0.18 -0.04 3.93 3.80 2yucA14 GLY 4 H 0.00 0.11 0.16 -0.55 8.43 8.15 2yucA14 GLY 4 HA2 0.01 -0.00 0.35 -0.51 4.01 3.86 2yucA14 GLY 4 HA3 0.02 0.18 0.65 -0.51 4.01 4.35 2yucA14 SER 5 H -0.00 0.24 0.15 -0.55 8.46 8.30 2yucA14 SER 5 HA 0.01 0.09 0.53 -0.75 4.49 4.36 2yucA14 SER 5 HB2 -0.02 0.02 -0.00 -0.04 3.95 3.91 2yucA14 SER 5 HB3 -0.02 0.16 0.05 -0.04 3.93 4.08 2yucA14 SER 6 H -0.05 0.29 0.18 -0.55 8.46 8.33 2yucA14 SER 6 HA -0.09 0.12 0.55 -0.75 4.49 4.31 2yucA14 SER 6 HB2 -0.14 -0.01 0.14 -0.04 3.95 3.89 2yucA14 SER 6 HB3 -0.06 0.11 -0.01 -0.04 3.93 3.92 2yucA14 GLY 7 H -0.17 0.15 0.16 -0.55 8.43 8.03 2yucA14 GLY 7 HA2 -0.24 0.17 0.85 -0.51 4.01 4.29 2yucA14 GLY 7 HA3 -0.13 0.03 0.31 -0.51 4.01 3.71 2yucA14 HIS 8 H -0.06 0.21 0.09 -0.55 8.41 8.10 2yucA14 HIS 8 HA 0.00 0.17 0.92 -0.75 4.63 4.97 2yucA14 HIS 8 HB2 0.01 0.02 0.23 -0.04 3.26 3.48 2yucA14 HIS 8 HB3 0.01 0.02 0.06 -0.04 3.20 3.24 2yucA14 HIS 8 HD2 0.00 0.01 -0.13 -0.04 6.97 6.80 2yucA14 HIS 8 HE1 -0.01 0.02 0.00 -0.04 7.75 7.72 2yucA14 LEU 9 H 0.02 0.24 -0.11 -0.55 8.37 7.97 2yucA14 LEU 9 HA 0.04 0.20 0.90 -0.75 4.35 4.74 2yucA14 LEU 9 HB2 0.01 0.00 0.09 -0.04 1.64 1.71 2yucA14 LEU 9 HB3 0.02 0.07 -0.01 -0.04 1.64 1.67 2yucA14 LEU 9 HG -0.00 0.03 0.07 -0.04 1.64 1.69 2yucA14 LEU 9 HD13 -0.00 0.01 0.00 -0.04 0.93 0.90 2yucA14 LEU 9 HD23 -0.02 0.04 -0.35 -0.04 0.89 0.52 2yucA14 ASN 10 H 0.03 0.37 0.05 -0.55 8.53 8.44 2yucA14 ASN 10 HA 0.02 0.05 0.41 -0.75 4.76 4.48 2yucA14 ASN 10 HB2 0.02 0.17 -0.28 -0.04 2.88 2.75 2yucA14 ASN 10 HB3 0.02 0.02 -0.13 -0.04 2.79 2.66 2yucA14 ASN 10 HD21 0.01 0.10 0.10 -0.04 7.03 7.19 2yucA14 ASN 10 HD22 0.00 -0.02 0.07 -0.04 7.74 7.76 2yucA14 THR 11 H 0.00 0.14 0.15 -0.55 8.28 8.03 2yucA14 THR 11 HA -0.01 0.04 0.33 -0.75 4.39 3.99 2yucA14 THR 11 HB -0.01 -0.01 0.14 -0.04 4.32 4.40 2yucA14 THR 11 HG23 0.01 -0.02 -0.28 -0.04 1.22 0.88 2yucA14 CYS 12 H 0.01 -0.02 -0.08 -0.55 8.50 7.85 2yucA14 CYS 12 HA 0.01 0.16 0.60 -0.75 4.58 4.61 2yucA14 CYS 12 HB2 0.04 -0.05 0.06 -0.04 2.97 2.98 2yucA14 CYS 12 HB3 0.07 0.07 -0.02 -0.04 2.97 3.05 2yucA14 SER 13 H 0.03 0.22 0.21 -0.55 8.46 8.37 2yucA14 SER 13 HA -0.26 0.15 0.82 -0.75 4.49 4.45 2yucA14 SER 13 HB2 -0.04 0.11 0.01 -0.04 3.95 3.99 2yucA14 SER 13 HB3 -0.16 -0.09 0.13 -0.04 3.93 3.78 2yucA14 PHE 14 H -0.24 0.11 0.12 -0.55 8.34 7.78 2yucA14 PHE 14 HA -0.01 0.20 0.82 -0.75 4.62 4.88 2yucA14 PHE 14 HB2 -0.00 0.04 0.04 -0.04 3.15 3.18 2yucA14 PHE 14 HB3 -0.01 -0.07 0.17 -0.04 3.06 3.11 2yucA14 PHE 14 HD2 -0.00 0.06 -0.41 -0.04 7.28 6.88 2yucA14 PHE 14 HE2 -0.00 0.02 -0.09 -0.04 7.38 7.27 2yucA14 PHE 14 HZ -0.00 0.01 -0.04 -0.04 7.32 7.25 2yucA14 ASN 15 H 0.16 0.14 0.15 -0.55 8.53 8.43 2yucA14 ASN 15 HA 0.05 0.04 0.33 -0.75 4.76 4.43 2yucA14 ASN 15 HB2 0.08 -0.06 -0.17 -0.04 2.88 2.70 2yucA14 ASN 15 HB3 0.04 0.12 0.20 -0.04 2.79 3.11 2yucA14 ASN 15 HD21 0.03 0.01 0.02 -0.04 7.03 7.05 2yucA14 ASN 15 HD22 0.02 0.00 0.03 -0.04 7.74 7.76 2yucA14 VAL 16 H 0.06 0.07 -0.20 -0.55 8.24 7.61 2yucA14 VAL 16 HA 0.01 0.06 0.84 -0.75 4.13 4.29 2yucA14 VAL 16 HB -0.01 -0.12 -0.52 -0.04 2.12 1.43 2yucA14 VAL 16 HG13 0.03 0.05 -0.36 -0.04 0.97 0.65 2yucA14 VAL 16 HG23 0.03 -0.01 -0.25 -0.04 0.95 0.68 2yucA14 ILE 17 H -0.01 -0.01 0.01 -0.55 8.25 7.69 2yucA14 ILE 17 HA -0.00 0.26 0.86 -0.75 4.18 4.54 2yucA14 ILE 17 HB -0.00 0.20 -0.03 -0.04 1.89 2.01 2yucA14 ILE 17 HG12 -0.00 -0.16 -0.07 -0.04 1.49 1.22 2yucA14 ILE 17 HG13 -0.01 -0.02 -0.15 -0.04 1.21 0.99 2yucA14 ILE 17 HG23 0.00 0.02 -0.06 -0.04 0.93 0.85 2yucA14 ILE 17 HD13 0.00 0.03 -0.09 -0.04 0.88 0.78 2yucA14 PRO 18 HA -0.02 0.06 0.41 -0.51 4.44 4.38 2yucA14 PRO 18 HB2 -0.00 0.13 -0.07 -0.04 2.28 2.29 2yucA14 PRO 18 HB3 -0.01 0.02 0.05 -0.04 2.02 2.04 2yucA14 PRO 18 HG2 -0.00 0.04 0.02 -0.04 2.03 2.04 2yucA14 PRO 18 HG3 -0.00 0.05 0.04 -0.04 2.03 2.08 2yucA14 PRO 18 HD2 -0.00 0.07 0.19 -0.04 3.68 3.90 2yucA14 PRO 18 HD3 -0.01 0.17 0.17 -0.04 3.65 3.94 2yucA14 CYS 19 H -0.02 0.27 0.26 -0.55 8.50 8.46 2yucA14 CYS 19 HA 0.01 0.11 0.62 -0.75 4.58 4.57 2yucA14 CYS 19 HB2 -0.05 0.27 0.27 -0.04 2.97 3.42 2yucA14 CYS 19 HB3 0.04 -0.07 0.24 -0.04 2.97 3.14 2yucA14 PRO 20 HA 0.02 0.14 0.42 -0.51 4.44 4.50 2yucA14 PRO 20 HB2 0.02 0.07 -0.01 -0.04 2.28 2.33 2yucA14 PRO 20 HB3 0.02 0.05 0.11 -0.04 2.02 2.15 2yucA14 PRO 20 HG2 0.04 0.03 0.08 -0.04 2.03 2.14 2yucA14 PRO 20 HG3 0.03 0.05 0.08 -0.04 2.03 2.15 2yucA14 PRO 20 HD2 0.06 0.04 0.27 -0.04 3.68 4.01 2yucA14 PRO 20 HD3 0.02 0.25 0.26 -0.04 3.65 4.14 2yucA14 ASN 21 H 0.05 0.07 -0.20 -0.55 8.53 7.91 2yucA14 ASN 21 HA 0.02 0.15 0.34 -0.75 4.76 4.52 2yucA14 ASN 21 HB2 0.06 -0.13 -0.06 -0.04 2.88 2.71 2yucA14 ASN 21 HB3 0.03 0.13 -0.11 -0.04 2.79 2.80 2yucA14 ASN 21 HD21 0.00 -0.05 -0.21 -0.04 7.03 6.73 2yucA14 ASN 21 HD22 0.01 0.08 0.01 -0.04 7.74 7.80 2yucA14 ARG 22 H 0.03 0.17 -0.82 -0.55 8.46 7.28 2yucA14 ARG 22 HA 0.01 0.05 0.20 -0.75 4.34 3.85 2yucA14 ARG 22 HB2 0.01 -0.08 0.12 -0.04 1.90 1.91 2yucA14 ARG 22 HB3 0.01 0.07 -0.44 -0.04 1.80 1.41 2yucA14 ARG 22 HG2 0.01 -0.01 -0.08 -0.04 1.67 1.55 2yucA14 ARG 22 HG3 0.01 -0.12 0.14 -0.04 1.67 1.66 2yucA14 ARG 22 HD2 0.01 0.05 0.05 -0.04 3.22 3.28 2yucA14 ARG 22 HD3 0.01 -0.05 0.06 -0.04 3.22 3.20 2yucA14 CYS 23 H 0.04 -0.04 -0.15 -0.55 8.50 7.80 2yucA14 CYS 23 HA 0.02 0.27 0.77 -0.75 4.58 4.90 2yucA14 CYS 23 HB2 0.05 0.02 0.03 -0.04 2.97 3.03 2yucA14 CYS 23 HB3 0.06 -0.03 -0.09 -0.04 2.97 2.86 2yucA14 PRO 24 HA 0.01 0.07 0.37 -0.51 4.44 4.38 2yucA14 PRO 24 HB2 0.01 0.02 0.25 -0.04 2.28 2.52 2yucA14 PRO 24 HB3 0.01 0.04 0.12 -0.04 2.02 2.15 2yucA14 PRO 24 HG2 0.02 0.02 0.10 -0.04 2.03 2.13 2yucA14 PRO 24 HG3 0.01 0.05 0.11 -0.04 2.03 2.16 2yucA14 PRO 24 HD2 0.03 0.03 0.18 -0.04 3.68 3.88 2yucA14 PRO 24 HD3 0.02 0.25 0.22 -0.04 3.65 4.09 2yucA14 MET 25 H -0.00 0.73 0.21 -0.55 8.47 8.86 2yucA14 MET 25 HA -0.02 0.10 0.65 -0.75 4.52 4.50 2yucA14 MET 25 HB2 0.04 -0.11 -0.21 -0.04 2.15 1.83 2yucA14 MET 25 HB3 -0.10 -0.00 -0.12 -0.04 2.03 1.77 2yucA14 MET 25 HG2 0.03 0.32 0.11 -0.04 2.63 3.04 2yucA14 MET 25 HG3 0.06 -0.04 -0.06 -0.04 2.56 2.48 2yucA14 MET 25 HE3 0.03 -0.01 -0.06 -0.04 2.10 2.02 2yucA14 LYS 26 H -0.05 0.23 0.12 -0.55 8.42 8.16 2yucA14 LYS 26 HA -0.09 0.20 0.98 -0.75 4.32 4.65 2yucA14 LYS 26 HB2 -0.02 0.00 0.00 -0.04 1.87 1.82 2yucA14 LYS 26 HB3 -0.02 -0.02 -0.31 -0.04 1.79 1.40 2yucA14 LYS 26 HG2 -0.02 -0.03 -0.82 -0.04 1.46 0.55 2yucA14 LYS 26 HG3 -0.03 -0.06 -0.34 -0.04 1.46 0.98 2yucA14 LYS 26 HD2 -0.00 -0.00 -0.13 -0.04 1.69 1.52 2yucA14 LYS 26 HD3 -0.00 0.05 -0.20 -0.04 1.68 1.49 2yucA14 LYS 26 HE2 -0.01 0.01 -0.09 -0.04 2.99 2.86 2yucA14 LYS 26 HE3 -0.01 -0.03 -0.12 -0.04 2.99 2.79 2yucA14 LEU 27 H -0.11 0.25 0.12 -0.55 8.37 8.08 2yucA14 LEU 27 HA -0.07 0.28 0.96 -0.75 4.35 4.76 2yucA14 LEU 27 HB2 -0.08 -0.15 0.04 -0.04 1.64 1.41 2yucA14 LEU 27 HB3 -0.07 0.03 0.00 -0.04 1.64 1.57 2yucA14 LEU 27 HG -0.38 0.03 -0.09 -0.04 1.64 1.17 2yucA14 LEU 27 HD13 -0.37 0.08 -0.56 -0.04 0.93 0.04 2yucA14 LEU 27 HD23 -0.40 0.00 -0.01 -0.04 0.89 0.44 2yucA14 SER 28 H -0.04 0.26 0.22 -0.55 8.46 8.35 2yucA14 SER 28 HA -0.01 -0.03 0.49 -0.75 4.49 4.18 2yucA14 SER 28 HB2 -0.01 -0.00 -0.36 -0.04 3.95 3.54 2yucA14 SER 28 HB3 0.00 -0.17 0.18 -0.04 3.93 3.91 2yucA14 ARG 29 H 0.00 0.33 0.20 -0.55 8.46 8.44 2yucA14 ARG 29 HA 0.01 0.15 0.57 -0.75 4.34 4.31 2yucA14 ARG 29 HB2 0.01 0.01 0.15 -0.04 1.90 2.03 2yucA14 ARG 29 HB3 0.01 0.05 0.09 -0.04 1.80 1.91 2yucA14 ARG 29 HG2 0.01 0.02 0.19 -0.04 1.67 1.84 2yucA14 ARG 29 HG3 0.01 0.01 0.07 -0.04 1.67 1.72 2yucA14 ARG 29 HD2 0.01 0.02 0.05 -0.04 3.22 3.26 2yucA14 ARG 29 HD3 0.01 0.01 0.04 -0.04 3.22 3.24 2yucA14 ARG 30 H 0.01 -0.12 -0.74 -0.55 8.46 7.05 2yucA14 ARG 30 HA 0.01 0.30 0.96 -0.75 4.34 4.86 2yucA14 ARG 30 HB2 0.01 -0.05 0.04 -0.04 1.90 1.86 2yucA14 ARG 30 HB3 0.01 0.06 -0.06 -0.04 1.80 1.77 2yucA14 ARG 30 HG2 0.01 0.04 0.02 -0.04 1.67 1.70 2yucA14 ARG 30 HG3 0.01 0.01 -0.22 -0.04 1.67 1.43 2yucA14 ARG 30 HD2 0.00 -0.01 -0.02 -0.04 3.22 3.15 2yucA14 ARG 30 HD3 0.01 0.02 -0.02 -0.04 3.22 3.19 2yucA14 ASP 31 H 0.01 0.04 -0.03 -0.55 8.40 7.87 2yucA14 ASP 31 HA 0.04 0.18 0.62 -0.75 4.63 4.71 2yucA14 ASP 31 HB2 0.00 -0.00 -0.02 -0.04 2.71 2.65 2yucA14 ASP 31 HB3 0.03 0.02 0.11 -0.04 2.70 2.82 2yucA14 LEU 32 H 0.02 0.09 -0.57 -0.55 8.37 7.38 2yucA14 LEU 32 HA 0.05 0.03 0.47 -0.75 4.35 4.14 2yucA14 LEU 32 HB2 0.02 0.20 0.20 -0.04 1.64 2.02 2yucA14 LEU 32 HB3 0.03 0.07 0.00 -0.04 1.64 1.70 2yucA14 LEU 32 HG 0.04 -0.02 -0.01 -0.04 1.64 1.61 2yucA14 LEU 32 HD13 0.00 -0.00 0.04 -0.04 0.93 0.93 2yucA14 LEU 32 HD23 0.01 0.00 -0.01 -0.04 0.89 0.85 2yucA14 PRO 33 HA 0.05 0.13 0.39 -0.51 4.44 4.49 2yucA14 PRO 33 HB2 0.03 0.06 -0.05 -0.04 2.28 2.28 2yucA14 PRO 33 HB3 0.03 0.05 0.06 -0.04 2.02 2.12 2yucA14 PRO 33 HG2 0.03 0.08 0.02 -0.04 2.03 2.13 2yucA14 PRO 33 HG3 0.03 0.09 0.04 -0.04 2.03 2.14 2yucA14 PRO 33 HD2 0.04 0.02 -0.39 -0.04 3.68 3.31 2yucA14 PRO 33 HD3 0.03 0.16 -0.02 -0.04 3.65 3.78 2yucA14 ALA 34 H 0.07 0.13 -0.52 -0.55 8.40 7.53 2yucA14 ALA 34 HA 0.09 0.16 0.61 -0.75 4.34 4.45 2yucA14 ALA 34 HB3 0.08 0.02 0.04 -0.04 1.41 1.52 2yucA14 HIS 35 H 0.14 0.38 -0.23 -0.55 8.41 8.15 2yucA14 HIS 35 HA -0.03 0.07 0.60 -0.75 4.63 4.52 2yucA14 HIS 35 HB2 -0.02 0.01 0.08 -0.04 3.26 3.30 2yucA14 HIS 35 HB3 0.00 0.11 0.22 -0.04 3.20 3.49 2yucA14 HIS 35 HD2 0.00 0.02 -0.16 -0.04 6.97 6.79 2yucA14 HIS 35 HE1 -0.04 0.12 -0.14 -0.04 7.75 7.65 2yucA14 LEU 36 H 0.09 0.40 -0.18 -0.55 8.37 8.14 2yucA14 LEU 36 HA -0.09 0.05 0.58 -0.75 4.35 4.14 2yucA14 LEU 36 HB2 0.05 0.08 0.08 -0.04 1.64 1.80 2yucA14 LEU 36 HB3 0.03 0.04 0.17 -0.04 1.64 1.84 2yucA14 LEU 36 HG 0.15 0.14 0.11 -0.04 1.64 2.01 2yucA14 LEU 36 HD13 0.06 -0.01 0.01 -0.04 0.93 0.94 2yucA14 LEU 36 HD23 0.12 -0.04 0.01 -0.04 0.89 0.94 2yucA14 GLN 37 H 0.05 0.03 -0.94 -0.55 8.47 7.05 2yucA14 GLN 37 HA 0.04 0.24 0.80 -0.75 4.36 4.69 2yucA14 GLN 37 HB2 0.06 0.15 0.07 -0.04 2.15 2.38 2yucA14 GLN 37 HB3 0.23 0.12 0.13 -0.04 2.02 2.45 2yucA14 GLN 37 HG2 -0.11 0.00 -0.00 -0.04 2.40 2.24 2yucA14 GLN 37 HG3 -0.08 -0.13 -0.29 -0.04 2.39 1.86 2yucA14 GLN 37 HE21 -0.07 -0.18 -0.03 -0.04 6.97 6.65 2yucA14 GLN 37 HE22 -0.03 0.05 -0.00 -0.04 7.69 7.67 2yucA14 HIS 38 H 0.19 0.22 0.06 -0.55 8.41 8.34 2yucA14 HIS 38 HA -0.03 0.10 0.63 -0.75 4.63 4.57 2yucA14 HIS 38 HB2 0.00 -0.00 0.30 -0.04 3.26 3.52 2yucA14 HIS 38 HB3 0.01 -0.08 0.10 -0.04 3.20 3.19 2yucA14 HIS 38 HD2 0.01 -0.03 0.03 -0.04 6.97 6.94 2yucA14 HIS 38 HE1 0.00 0.03 0.01 -0.04 7.75 7.76 2yucA14 ASP 39 H -0.18 0.13 0.18 -0.55 8.40 7.98 2yucA14 ASP 39 HA -0.23 0.20 0.95 -0.75 4.63 4.80 2yucA14 ASP 39 HB2 -0.21 -0.02 0.11 -0.04 2.71 2.56 2yucA14 ASP 39 HB3 -0.23 -0.01 0.13 -0.04 2.70 2.55 2yucA14 CYS 40 H -0.43 0.12 0.27 -0.55 8.50 7.92 2yucA14 CYS 40 HA -0.45 0.09 0.49 -0.75 4.58 3.96 2yucA14 CYS 40 HB2 -0.41 0.05 0.03 -0.04 2.97 2.59 2yucA14 CYS 40 HB3 -0.15 0.00 0.05 -0.04 2.97 2.83 2yucA14 PRO 41 HA -0.05 0.15 0.40 -0.51 4.44 4.44 2yucA14 PRO 41 HB2 0.01 0.05 -0.01 -0.04 2.28 2.28 2yucA14 PRO 41 HB3 0.00 0.08 0.10 -0.04 2.02 2.16 2yucA14 PRO 41 HG2 0.04 -0.10 0.10 -0.04 2.03 2.03 2yucA14 PRO 41 HG3 0.05 0.11 0.04 -0.04 2.03 2.20 2yucA14 PRO 41 HD2 0.10 0.01 0.18 -0.04 3.68 3.93 2yucA14 PRO 41 HD3 0.07 0.33 0.25 -0.04 3.65 4.26 2yucA14 LYS 42 H 0.01 0.13 -0.06 -0.55 8.42 7.94 2yucA14 LYS 42 HA -0.01 0.14 0.53 -0.75 4.32 4.22 2yucA14 LYS 42 HB2 0.02 -0.04 -0.10 -0.04 1.87 1.71 2yucA14 LYS 42 HB3 0.00 0.10 0.10 -0.04 1.79 1.95 2yucA14 LYS 42 HG2 0.00 0.00 -0.07 -0.04 1.46 1.35 2yucA14 LYS 42 HG3 0.02 -0.08 -0.01 -0.04 1.46 1.35 2yucA14 LYS 42 HD2 0.01 0.16 -0.12 -0.04 1.69 1.70 2yucA14 LYS 42 HD3 0.00 -0.00 -0.00 -0.04 1.68 1.64 2yucA14 LYS 42 HE2 0.00 -0.03 0.00 -0.04 2.99 2.93 2yucA14 LYS 42 HE3 0.01 -0.05 0.05 -0.04 2.99 2.96 2yucA14 ARG 43 H -0.03 0.25 -1.27 -0.55 8.46 6.85 2yucA14 ARG 43 HA -0.02 -0.00 0.21 -0.75 4.34 3.77 2yucA14 ARG 43 HB2 -0.02 0.02 -0.09 -0.04 1.90 1.78 2yucA14 ARG 43 HB3 -0.05 -0.06 -0.03 -0.04 1.80 1.61 2yucA14 ARG 43 HG2 -0.04 0.05 -0.06 -0.04 1.67 1.58 2yucA14 ARG 43 HG3 -0.03 -0.10 -0.15 -0.04 1.67 1.36 2yucA14 ARG 43 HD2 -0.05 -0.12 -0.05 -0.04 3.22 2.96 2yucA14 ARG 43 HD3 -0.03 0.02 0.02 -0.04 3.22 3.19 2yucA14 ARG 44 H -0.03 0.03 -0.68 -0.55 8.46 7.23 2yucA14 ARG 44 HA -0.03 -0.05 0.22 -0.75 4.34 3.72 2yucA14 ARG 44 HB2 -0.01 0.21 -0.35 -0.04 1.90 1.72 2yucA14 ARG 44 HB3 -0.01 -0.06 0.27 -0.04 1.80 1.96 2yucA14 ARG 44 HG2 -0.01 -0.02 0.00 -0.04 1.67 1.60 2yucA14 ARG 44 HG3 -0.02 -0.07 0.01 -0.04 1.67 1.55 2yucA14 ARG 44 HD2 -0.02 -0.14 -0.14 -0.04 3.22 2.88 2yucA14 ARG 44 HD3 -0.01 0.15 0.00 -0.04 3.22 3.33 2yucA14 LEU 45 H -0.06 0.11 -0.09 -0.55 8.37 7.78 2yucA14 LEU 45 HA -0.11 0.18 0.80 -0.75 4.35 4.46 2yucA14 LEU 45 HB2 -0.04 -0.01 -0.09 -0.04 1.64 1.45 2yucA14 LEU 45 HB3 -0.18 -0.01 -0.10 -0.04 1.64 1.31 2yucA14 LEU 45 HG -0.00 0.15 -0.38 -0.04 1.64 1.37 2yucA14 LEU 45 HD13 0.10 -0.01 -0.11 -0.04 0.93 0.86 2yucA14 LEU 45 HD23 -0.02 0.03 0.05 -0.04 0.89 0.91 2yucA14 LYS 46 H -0.15 0.22 0.00 -0.55 8.42 7.94 2yucA14 LYS 46 HA -0.10 0.15 0.62 -0.75 4.32 4.23 2yucA14 LYS 46 HB2 -0.06 -0.02 -0.15 -0.04 1.87 1.60 2yucA14 LYS 46 HB3 -0.06 0.04 -0.05 -0.04 1.79 1.67 2yucA14 LYS 46 HG2 -0.00 0.23 -0.45 -0.04 1.46 1.19 2yucA14 LYS 46 HG3 0.00 -0.32 -0.12 -0.04 1.46 0.98 2yucA14 LYS 46 HD2 -0.01 0.07 -0.15 -0.04 1.69 1.56 2yucA14 LYS 46 HD3 -0.02 -0.02 -0.11 -0.04 1.68 1.50 2yucA14 LYS 46 HE2 0.02 0.14 -0.08 -0.04 2.99 3.03 2yucA14 LYS 46 HE3 0.02 0.00 -0.00 -0.04 2.99 2.97 2yucA14 CYS 47 H 0.06 0.02 0.02 -0.55 8.50 8.06 2yucA14 CYS 47 HA 0.13 0.20 0.53 -0.75 4.58 4.69 2yucA14 CYS 47 HB2 0.29 0.22 0.10 -0.04 2.97 3.54 2yucA14 CYS 47 HB3 0.30 -0.28 0.21 -0.04 2.97 3.15 2yucA14 GLU 48 H 0.47 0.22 0.15 -0.55 8.60 8.89 2yucA14 GLU 48 HA 0.05 0.17 0.53 -0.75 4.29 4.29 2yucA14 GLU 48 HB2 0.08 0.02 0.11 -0.04 2.09 2.26 2yucA14 GLU 48 HB3 -0.04 0.03 0.18 -0.04 1.99 2.12 2yucA14 GLU 48 HG2 0.39 -0.05 0.11 -0.04 2.34 2.75 2yucA14 GLU 48 HG3 0.25 0.02 0.06 -0.04 2.34 2.63 2yucA14 PHE 49 H 0.35 -0.19 -0.85 -0.55 8.34 7.10 2yucA14 PHE 49 HA 0.06 0.26 0.88 -0.75 4.62 5.07 2yucA14 PHE 49 HB2 0.12 -0.20 0.07 -0.04 3.15 3.10 2yucA14 PHE 49 HB3 0.06 0.13 0.09 -0.04 3.06 3.30 2yucA14 PHE 49 HD2 0.08 -0.17 -0.17 -0.04 7.28 6.98 2yucA14 PHE 49 HE2 0.03 -0.02 -0.03 -0.04 7.38 7.32 2yucA14 PHE 49 HZ 0.01 -0.03 -0.00 -0.04 7.32 7.26 2yucA14 CYS 50 H 0.37 -0.01 0.10 -0.55 8.50 8.41 2yucA14 CYS 50 HA 0.15 0.19 0.58 -0.75 4.58 4.75 2yucA14 CYS 50 HB2 0.18 0.12 0.04 -0.04 2.97 3.27 2yucA14 CYS 50 HB3 0.23 -0.17 0.14 -0.04 2.97 3.12 2yucA14 GLY 51 H 0.20 -0.18 -0.18 -0.55 8.43 7.73 2yucA14 GLY 51 HA2 0.07 0.14 0.31 -0.51 4.01 4.02 2yucA14 GLY 51 HA3 0.05 0.15 0.44 -0.51 4.01 4.14 2yucA14 CYS 52 H 0.11 -0.07 0.08 -0.55 8.50 8.07 2yucA14 CYS 52 HA -0.09 0.14 0.78 -0.75 4.58 4.66 2yucA14 CYS 52 HB2 -0.05 -0.11 -0.02 -0.04 2.97 2.76 2yucA14 CYS 52 HB3 -0.29 0.09 -0.01 -0.04 2.97 2.71 2yucA14 ASP 53 H -0.15 0.13 0.10 -0.55 8.40 7.93 2yucA14 ASP 53 HA -0.13 0.10 0.38 -0.75 4.63 4.23 2yucA14 ASP 53 HB2 -0.12 0.09 0.06 -0.04 2.71 2.70 2yucA14 ASP 53 HB3 -0.10 -0.03 0.11 -0.04 2.70 2.63 2yucA14 PHE 54 H -0.05 0.51 0.37 -0.55 8.34 8.62 2yucA14 PHE 54 HA -0.08 0.12 0.68 -0.75 4.62 4.59 2yucA14 PHE 54 HB2 -0.18 0.01 -0.03 -0.04 3.15 2.90 2yucA14 PHE 54 HB3 -0.07 -0.17 0.13 -0.04 3.06 2.91 2yucA14 PHE 54 HD2 -0.18 -0.14 0.02 -0.04 7.28 6.94 2yucA14 PHE 54 HE2 -0.13 -0.10 0.00 -0.04 7.38 7.11 2yucA14 PHE 54 HZ 0.05 -0.01 -0.02 -0.04 7.32 7.30 2yucA14 SER 55 H 0.27 0.05 0.13 -0.55 8.46 8.38 2yucA14 SER 55 HA 0.07 0.30 0.79 -0.75 4.49 4.91 2yucA14 SER 55 HB2 0.13 -0.18 0.03 -0.04 3.95 3.90 2yucA14 SER 55 HB3 0.10 0.11 0.20 -0.04 3.93 4.29 2yucA14 GLY 56 H 0.17 0.10 0.30 -0.55 8.43 8.46 2yucA14 GLY 56 HA2 0.12 0.18 0.49 -0.51 4.01 4.29 2yucA14 GLY 56 HA3 0.07 0.23 0.47 -0.51 4.01 4.27 2yucA14 GLU 57 H -0.09 0.18 0.08 -0.55 8.60 8.23 2yucA14 GLU 57 HA -0.06 0.09 0.32 -0.75 4.29 3.88 2yucA14 GLU 57 HB2 -0.18 0.04 0.11 -0.04 2.09 2.02 2yucA14 GLU 57 HB3 -0.01 -0.01 0.04 -0.04 1.99 1.97 2yucA14 GLU 57 HG2 -0.00 0.02 -0.16 -0.04 2.34 2.15 2yucA14 GLU 57 HG3 -0.04 -0.01 0.10 -0.04 2.34 2.35 2yucA14 ALA 58 H 0.08 -0.06 -1.08 -0.55 8.40 6.79 2yucA14 ALA 58 HA 0.02 0.11 0.48 -0.75 4.34 4.19 2yucA14 ALA 58 HB3 0.08 0.00 -0.00 -0.04 1.41 1.45 2yucA14 TYR 59 H 0.15 0.64 0.02 -0.55 8.29 8.55 2yucA14 TYR 59 HA -0.18 -0.04 0.28 -0.75 4.56 3.86 2yucA14 TYR 59 HB2 0.04 0.04 0.05 -0.04 3.06 3.14 2yucA14 TYR 59 HB3 0.01 0.10 0.14 -0.04 2.98 3.19 2yucA14 TYR 59 HD2 0.02 -0.02 -0.01 -0.04 7.15 7.09 2yucA14 TYR 59 HE2 0.09 -0.13 0.03 -0.04 6.85 6.80 2yucA14 GLU 60 H -0.02 0.22 -0.98 -0.55 8.60 7.28 2yucA14 GLU 60 HA -0.26 0.12 0.61 -0.75 4.29 4.01 2yucA14 GLU 60 HB2 -0.07 0.09 0.06 -0.04 2.09 2.12 2yucA14 GLU 60 HB3 -0.09 -0.01 -0.04 -0.04 1.99 1.81 2yucA14 GLU 60 HG2 -0.08 -0.03 -0.05 -0.04 2.34 2.14 2yucA14 GLU 60 HG3 -0.17 0.01 -0.06 -0.04 2.34 2.08 2yucA14 SER 61 H -0.05 0.45 0.12 -0.55 8.46 8.44 2yucA14 SER 61 HA -0.07 0.07 0.52 -0.75 4.49 4.25 2yucA14 SER 61 HB2 -0.03 0.03 0.10 -0.04 3.95 4.01 2yucA14 SER 61 HB3 -0.04 -0.03 0.16 -0.04 3.93 3.97 2yucA14 HIS 62 H -0.03 0.45 -0.53 -0.55 8.41 7.75 2yucA14 HIS 62 HA -0.18 0.13 0.57 -0.75 4.63 4.39 2yucA14 HIS 62 HB2 -0.38 -0.05 -0.11 -0.04 3.26 2.68 2yucA14 HIS 62 HB3 -0.30 0.05 -0.16 -0.04 3.20 2.74 2yucA14 HIS 62 HD2 -0.46 0.04 -0.05 -0.04 6.97 6.45 2yucA14 HIS 62 HE1 0.07 -0.16 0.02 -0.04 7.75 7.64 2yucA14 GLU 63 H -0.10 0.34 -0.40 -0.55 8.60 7.89 2yucA14 GLU 63 HA -0.20 -0.00 0.41 -0.75 4.29 3.74 2yucA14 GLU 63 HB2 -0.15 0.25 0.18 -0.04 2.09 2.33 2yucA14 GLU 63 HB3 -0.12 -0.03 0.03 -0.04 1.99 1.82 2yucA14 GLU 63 HG2 0.11 -0.12 0.09 -0.04 2.34 2.37 2yucA14 GLU 63 HG3 -0.13 0.23 0.16 -0.04 2.34 2.56 2yucA14 GLY 64 H -0.19 0.10 -0.53 -0.55 8.43 7.27 2yucA14 GLY 64 HA2 -0.21 0.19 0.77 -0.51 4.01 4.25 2yucA14 GLY 64 HA3 -0.14 0.02 0.22 -0.51 4.01 3.59 2yucA14 MET 65 H -0.25 0.07 -0.27 -0.55 8.47 7.47 2yucA14 MET 65 HA -0.16 0.22 0.81 -0.75 4.52 4.64 2yucA14 MET 65 HB2 -0.16 0.03 0.12 -0.04 2.15 2.10 2yucA14 MET 65 HB3 -0.11 -0.02 0.15 -0.04 2.03 2.01 2yucA14 MET 65 HG2 -0.11 -0.10 -0.21 -0.04 2.63 2.17 2yucA14 MET 65 HG3 -0.08 -0.02 0.01 -0.04 2.56 2.44 2yucA14 MET 65 HE3 -0.05 -0.02 -0.03 -0.04 2.10 1.96 2yucA14 CYS 66 H -0.41 0.08 -0.55 -0.55 8.50 7.08 2yucA14 CYS 66 HA -0.95 0.06 0.40 -0.75 4.58 3.34 2yucA14 CYS 66 HB2 -0.50 0.13 0.04 -0.04 2.97 2.60 2yucA14 CYS 66 HB3 -0.39 0.02 -0.11 -0.04 2.97 2.44 2yucA14 PRO 67 HA -0.01 0.12 0.42 -0.51 4.44 4.47 2yucA14 PRO 67 HB2 0.08 0.05 -0.03 -0.04 2.28 2.34 2yucA14 PRO 67 HB3 0.08 0.06 0.11 -0.04 2.02 2.22 2yucA14 PRO 67 HG2 0.21 -0.03 0.07 -0.04 2.03 2.24 2yucA14 PRO 67 HG3 0.30 0.08 0.05 -0.04 2.03 2.41 2yucA14 PRO 67 HD2 0.10 -0.02 0.19 -0.04 3.68 3.92 2yucA14 PRO 67 HD3 0.01 0.22 0.21 -0.04 3.65 4.05 2yucA14 GLN 68 H 0.09 0.07 -0.20 -0.55 8.47 7.89 2yucA14 GLN 68 HA 0.06 0.25 0.84 -0.75 4.36 4.75 2yucA14 GLN 68 HB2 0.12 -0.07 0.12 -0.04 2.15 2.29 2yucA14 GLN 68 HB3 0.10 0.02 0.08 -0.04 2.02 2.18 2yucA14 GLN 68 HG2 0.07 0.01 -0.23 -0.04 2.40 2.21 2yucA14 GLN 68 HG3 0.07 0.07 -0.01 -0.04 2.39 2.47 2yucA14 GLN 68 HE21 0.04 0.05 -0.03 -0.04 6.97 6.99 2yucA14 GLN 68 HE22 0.03 -0.04 -0.00 -0.04 7.69 7.64 2yucA14 GLU 69 H 0.05 0.31 -0.27 -0.55 8.60 8.14 2yucA14 GLU 69 HA 0.32 0.05 0.51 -0.75 4.29 4.41 2yucA14 GLU 69 HB2 -0.05 0.09 -0.07 -0.04 2.09 2.03 2yucA14 GLU 69 HB3 0.05 -0.00 0.10 -0.04 1.99 2.10 2yucA14 GLU 69 HG2 0.31 0.03 -0.12 -0.04 2.34 2.52 2yucA14 GLU 69 HG3 -0.27 -0.01 -0.05 -0.04 2.34 1.96 2yucA14 SER 70 H 0.18 0.40 -0.25 -0.55 8.46 8.23 2yucA14 SER 70 HA 0.07 -0.02 0.24 -0.75 4.49 4.02 2yucA14 SER 70 HB2 0.07 0.16 0.11 -0.04 3.95 4.24 2yucA14 SER 70 HB3 0.02 -0.02 0.16 -0.04 3.93 4.05 2yucA14 SER 71 H 0.05 0.22 0.23 -0.55 8.46 8.42 2yucA14 SER 71 HA 0.03 -0.02 0.41 -0.75 4.49 4.16 2yucA14 SER 71 HB2 0.05 -0.19 0.14 -0.04 3.95 3.92 2yucA14 SER 71 HB3 0.09 0.19 -0.02 -0.04 3.93 4.14 2yucA14 GLY 72 H 0.02 0.10 0.15 -0.55 8.43 8.16 2yucA14 GLY 72 HA2 0.02 -0.03 0.43 -0.51 4.01 3.91 2yucA14 GLY 72 HA3 0.02 0.08 0.44 -0.51 4.01 4.04 2yucA14 PRO 73 HA 0.01 0.20 0.36 -0.51 4.44 4.51 2yucA14 PRO 73 HB2 0.01 0.04 -0.02 -0.04 2.28 2.27 2yucA14 PRO 73 HB3 0.01 0.04 0.04 -0.04 2.02 2.06 2yucA14 PRO 73 HG2 0.01 0.02 0.01 -0.04 2.03 2.03 2yucA14 PRO 73 HG3 0.01 0.05 0.03 -0.04 2.03 2.08 2yucA14 PRO 73 HD2 0.01 0.05 0.22 -0.04 3.68 3.91 2yucA14 PRO 73 HD3 0.01 0.09 0.06 -0.04 3.65 3.77 2yucA14 SER 74 H 0.01 -0.01 -0.41 -0.55 8.46 7.50 2yucA14 SER 74 HA 0.01 0.07 0.40 -0.75 4.49 4.20 2yucA14 SER 74 HB2 0.01 -0.02 0.02 -0.04 3.95 3.91 2yucA14 SER 74 HB3 0.01 0.01 0.01 -0.04 3.93 3.91 2yucA14 SER 75 H 0.01 0.23 -0.28 -0.55 8.46 7.88 2yucA14 SER 75 HA 0.01 0.13 0.86 -0.75 4.49 4.73 2yucA14 SER 75 HB2 0.01 -0.06 -0.02 -0.04 3.95 3.83 2yucA14 SER 75 HB3 0.01 0.08 0.06 -0.04 3.93 4.03 2yucA14 GLY 76 H 0.01 0.12 0.05 -0.55 8.43 8.06 2yucA14 GLY 76 HA2 0.01 0.30 0.72 -0.51 4.01 4.53 2yucA14 GLY 76 HA3 0.01 0.02 0.16 -0.51 4.01 3.69