============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. PHE 11 1.000 -5.729 -8.148 -2.122 -99.200 -91.000 PHE 12 1.000 3.362 -8.882 -0.263 -99.200 -91.000 PHE 20 1.000 -2.772 -7.443 5.900 -99.200 -91.000 HIS 29 0.900 -0.458 -4.026 9.164 -99.200 -91.000 HIS 34 0.900 3.756 -0.883 8.410 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2yrmA18 GLY 1 HA2 -0.01 -0.06 0.19 -0.51 4.01 3.62 2yrmA18 GLY 1 HA3 -0.01 -0.01 0.16 -0.51 4.01 3.64 2yrmA18 SER 2 H -0.00 0.14 0.03 -0.55 8.46 8.07 2yrmA18 SER 2 HA -0.00 0.09 0.54 -0.75 4.49 4.36 2yrmA18 SER 2 HB2 -0.00 -0.02 0.18 -0.04 3.95 4.07 2yrmA18 SER 2 HB3 -0.00 0.02 0.06 -0.04 3.93 3.97 2yrmA18 SER 3 H -0.00 0.33 0.27 -0.55 8.46 8.50 2yrmA18 SER 3 HA -0.01 0.04 0.31 -0.75 4.49 4.09 2yrmA18 SER 3 HB2 -0.00 0.07 -0.32 -0.04 3.95 3.65 2yrmA18 SER 3 HB3 -0.00 -0.01 0.21 -0.04 3.93 4.08 2yrmA18 GLY 4 H -0.01 0.10 -0.49 -0.55 8.43 7.48 2yrmA18 GLY 4 HA2 -0.01 0.10 0.47 -0.51 4.01 4.06 2yrmA18 GLY 4 HA3 -0.01 -0.00 0.15 -0.51 4.01 3.64 2yrmA18 SER 5 H -0.01 0.08 0.12 -0.55 8.46 8.11 2yrmA18 SER 5 HA -0.01 0.21 0.74 -0.75 4.49 4.68 2yrmA18 SER 5 HB2 -0.01 -0.02 0.01 -0.04 3.95 3.88 2yrmA18 SER 5 HB3 -0.01 -0.02 0.03 -0.04 3.93 3.89 2yrmA18 SER 6 H -0.01 0.24 0.09 -0.55 8.46 8.22 2yrmA18 SER 6 HA -0.02 0.08 0.77 -0.75 4.49 4.56 2yrmA18 SER 6 HB2 -0.02 0.09 -0.15 -0.04 3.95 3.83 2yrmA18 SER 6 HB3 -0.02 0.01 0.06 -0.04 3.93 3.93 2yrmA18 GLY 7 H -0.02 0.09 0.03 -0.55 8.43 7.98 2yrmA18 GLY 7 HA2 -0.03 0.02 0.33 -0.51 4.01 3.81 2yrmA18 GLY 7 HA3 -0.03 0.25 0.90 -0.51 4.01 4.62 2yrmA18 ASN 8 H -0.03 0.09 0.14 -0.55 8.53 8.19 2yrmA18 ASN 8 HA -0.01 0.08 0.40 -0.75 4.76 4.48 2yrmA18 ASN 8 HB2 -0.02 -0.02 0.14 -0.04 2.88 2.94 2yrmA18 ASN 8 HB3 -0.01 0.02 -0.02 -0.04 2.79 2.74 2yrmA18 ASN 8 HD21 -0.02 0.01 0.04 -0.04 7.03 7.02 2yrmA18 ASN 8 HD22 -0.02 0.04 0.02 -0.04 7.74 7.73 2yrmA18 GLY 9 H -0.01 0.12 -0.03 -0.55 8.43 7.96 2yrmA18 GLY 9 HA2 0.01 0.21 0.62 -0.51 4.01 4.34 2yrmA18 GLY 9 HA3 0.04 -0.02 0.28 -0.51 4.01 3.81 2yrmA18 ALA 10 H 0.02 0.17 0.18 -0.55 8.40 8.21 2yrmA18 ALA 10 HA -0.13 0.21 0.84 -0.75 4.34 4.51 2yrmA18 ALA 10 HB3 -0.32 0.01 0.07 -0.04 1.41 1.13 2yrmA18 PHE 11 H 0.10 0.08 0.08 -0.55 8.34 8.05 2yrmA18 PHE 11 HA 0.15 0.21 0.82 -0.75 4.62 5.05 2yrmA18 PHE 11 HB2 0.09 -0.10 -0.12 -0.04 3.15 2.98 2yrmA18 PHE 11 HB3 -0.05 0.06 -0.12 -0.04 3.06 2.91 2yrmA18 PHE 11 HD2 0.04 0.04 -0.15 -0.04 7.28 7.17 2yrmA18 PHE 11 HE2 0.02 0.03 0.00 -0.04 7.38 7.39 2yrmA18 PHE 11 HZ 0.01 0.03 0.00 -0.04 7.32 7.33 2yrmA18 PHE 12 H 0.45 0.24 0.13 -0.55 8.34 8.61 2yrmA18 PHE 12 HA 0.35 0.22 0.86 -0.75 4.62 5.29 2yrmA18 PHE 12 HB2 0.12 0.09 0.11 -0.04 3.15 3.42 2yrmA18 PHE 12 HB3 0.10 -0.04 -0.21 -0.04 3.06 2.87 2yrmA18 PHE 12 HD2 0.07 0.01 -0.01 -0.04 7.28 7.31 2yrmA18 PHE 12 HE2 0.04 0.02 -0.05 -0.04 7.38 7.35 2yrmA18 PHE 12 HZ 0.03 -0.01 -0.05 -0.04 7.32 7.24 2yrmA18 CYS 13 H 0.31 0.17 0.10 -0.55 8.50 8.54 2yrmA18 CYS 13 HA -0.25 0.01 0.55 -0.75 4.58 4.13 2yrmA18 CYS 13 HB2 0.05 -0.02 -0.00 -0.04 2.97 2.96 2yrmA18 CYS 13 HB3 0.16 0.12 -0.04 -0.04 2.97 3.17 2yrmA18 ASN 14 H -0.26 0.06 0.19 -0.55 8.53 7.97 2yrmA18 ASN 14 HA -0.26 0.14 0.46 -0.75 4.76 4.34 2yrmA18 ASN 14 HB2 -0.14 -0.07 0.14 -0.04 2.88 2.76 2yrmA18 ASN 14 HB3 -0.10 0.05 0.03 -0.04 2.79 2.73 2yrmA18 ASN 14 HD21 -0.07 0.02 0.02 -0.04 7.03 6.96 2yrmA18 ASN 14 HD22 -0.10 -0.01 0.02 -0.04 7.74 7.61 2yrmA18 GLU 15 H -0.13 -0.05 0.01 -0.55 8.60 7.89 2yrmA18 GLU 15 HA -0.12 0.08 0.38 -0.75 4.29 3.88 2yrmA18 GLU 15 HB2 -0.75 -0.16 0.13 -0.04 2.09 1.26 2yrmA18 GLU 15 HB3 -0.60 0.06 0.01 -0.04 1.99 1.42 2yrmA18 GLU 15 HG2 -0.22 0.03 0.05 -0.04 2.34 2.15 2yrmA18 GLU 15 HG3 -0.28 -0.07 0.10 -0.04 2.34 2.05 2yrmA18 CYS 16 H 0.16 -0.07 -0.13 -0.55 8.50 7.91 2yrmA18 CYS 16 HA 0.12 0.25 0.78 -0.75 4.58 4.98 2yrmA18 CYS 16 HB2 0.19 -0.01 0.09 -0.04 2.97 3.20 2yrmA18 CYS 16 HB3 0.38 0.00 -0.05 -0.04 2.97 3.25 2yrmA18 ASP 17 H 0.12 0.14 0.09 -0.55 8.40 8.21 2yrmA18 ASP 17 HA 0.18 0.24 0.91 -0.75 4.63 5.21 2yrmA18 ASP 17 HB2 0.10 0.04 0.02 -0.04 2.71 2.83 2yrmA18 ASP 17 HB3 0.07 -0.03 0.15 -0.04 2.70 2.85 2yrmA18 CYS 18 H 0.19 0.29 0.22 -0.55 8.50 8.64 2yrmA18 CYS 18 HA -0.06 0.13 0.55 -0.75 4.58 4.44 2yrmA18 CYS 18 HB2 -0.05 0.04 -0.38 -0.04 2.97 2.54 2yrmA18 CYS 18 HB3 -0.24 -0.04 -0.12 -0.04 2.97 2.53 2yrmA18 ARG 19 H -0.36 0.17 0.17 -0.55 8.46 7.89 2yrmA18 ARG 19 HA 0.06 0.27 0.98 -0.75 4.34 4.89 2yrmA18 ARG 19 HB2 -0.03 0.04 0.05 -0.04 1.90 1.92 2yrmA18 ARG 19 HB3 -0.05 0.00 -0.08 -0.04 1.80 1.63 2yrmA18 ARG 19 HG2 -0.19 -0.06 0.06 -0.04 1.67 1.45 2yrmA18 ARG 19 HG3 -0.15 -0.01 -0.22 -0.04 1.67 1.25 2yrmA18 ARG 19 HD2 -0.06 -0.00 -0.04 -0.04 3.22 3.07 2yrmA18 ARG 19 HD3 -0.04 0.08 -0.06 -0.04 3.22 3.16 2yrmA18 PHE 20 H 0.19 0.29 0.25 -0.55 8.34 8.52 2yrmA18 PHE 20 HA 0.04 0.14 0.60 -0.75 4.62 4.64 2yrmA18 PHE 20 HB2 0.14 0.03 -0.19 -0.04 3.15 3.09 2yrmA18 PHE 20 HB3 0.06 -0.17 -0.00 -0.04 3.06 2.91 2yrmA18 PHE 20 HD2 0.03 0.13 -0.34 -0.04 7.28 7.06 2yrmA18 PHE 20 HE2 -0.10 -0.05 -0.16 -0.04 7.38 7.02 2yrmA18 PHE 20 HZ -0.78 -0.02 -0.11 -0.04 7.32 6.37 2yrmA18 SER 21 H 0.23 0.04 0.16 -0.55 8.46 8.35 2yrmA18 SER 21 HA 0.14 0.24 1.01 -0.75 4.49 5.13 2yrmA18 SER 21 HB2 0.10 -0.06 0.14 -0.04 3.95 4.08 2yrmA18 SER 21 HB3 0.08 0.06 0.06 -0.04 3.93 4.09 2yrmA18 GLU 22 H 0.16 0.03 0.19 -0.55 8.60 8.43 2yrmA18 GLU 22 HA 0.17 0.29 1.00 -0.75 4.29 5.00 2yrmA18 GLU 22 HB2 0.07 0.09 0.03 -0.04 2.09 2.25 2yrmA18 GLU 22 HB3 0.04 -0.18 0.12 -0.04 1.99 1.93 2yrmA18 GLU 22 HG2 0.03 0.08 0.04 -0.04 2.34 2.44 2yrmA18 GLU 22 HG3 0.01 -0.13 0.07 -0.04 2.34 2.25 2yrmA18 GLU 23 H -0.09 0.28 0.13 -0.55 8.60 8.37 2yrmA18 GLU 23 HA -0.77 0.08 0.28 -0.75 4.29 3.13 2yrmA18 GLU 23 HB2 -0.94 0.08 0.12 -0.04 2.09 1.31 2yrmA18 GLU 23 HB3 -0.27 -0.03 0.12 -0.04 1.99 1.77 2yrmA18 GLU 23 HG2 -0.25 0.00 -0.28 -0.04 2.34 1.76 2yrmA18 GLU 23 HG3 -0.48 0.01 0.00 -0.04 2.34 1.83 2yrmA18 ALA 24 H -0.10 0.06 -0.36 -0.55 8.40 7.45 2yrmA18 ALA 24 HA -0.09 0.09 0.38 -0.75 4.34 3.97 2yrmA18 ALA 24 HB3 -0.03 0.03 0.04 -0.04 1.41 1.41 2yrmA18 SER 25 H 0.00 0.11 -0.07 -0.55 8.46 7.96 2yrmA18 SER 25 HA 0.07 0.05 0.35 -0.75 4.49 4.20 2yrmA18 SER 25 HB2 0.14 0.03 0.25 -0.04 3.95 4.33 2yrmA18 SER 25 HB3 0.29 0.06 0.01 -0.04 3.93 4.26 2yrmA18 LEU 26 H -0.16 0.30 -0.43 -0.55 8.37 7.53 2yrmA18 LEU 26 HA -1.17 0.02 0.30 -0.75 4.35 2.75 2yrmA18 LEU 26 HB2 -1.07 -0.06 -0.12 -0.04 1.64 0.36 2yrmA18 LEU 26 HB3 -0.45 0.31 0.09 -0.04 1.64 1.55 2yrmA18 LEU 26 HG -0.39 -0.02 -0.36 -0.04 1.64 0.83 2yrmA18 LEU 26 HD13 -0.96 -0.01 -0.29 -0.04 0.93 -0.37 2yrmA18 LEU 26 HD23 -0.32 0.02 -0.09 -0.04 0.89 0.46 2yrmA18 LYS 27 H -0.16 0.42 -0.09 -0.55 8.42 8.04 2yrmA18 LYS 27 HA -0.07 0.00 0.43 -0.75 4.32 3.92 2yrmA18 LYS 27 HB2 -0.08 0.16 0.27 -0.04 1.87 2.18 2yrmA18 LYS 27 HB3 -0.05 -0.00 -0.02 -0.04 1.79 1.68 2yrmA18 LYS 27 HG2 -0.07 -0.00 0.01 -0.04 1.46 1.36 2yrmA18 LYS 27 HG3 -0.09 -0.02 0.04 -0.04 1.46 1.36 2yrmA18 LYS 27 HD2 -0.19 -0.01 0.01 -0.04 1.69 1.46 2yrmA18 LYS 27 HD3 -0.14 -0.03 -0.05 -0.04 1.68 1.42 2yrmA18 LYS 27 HE2 -0.17 -0.06 -0.09 -0.04 2.99 2.64 2yrmA18 LYS 27 HE3 -0.10 0.00 -0.03 -0.04 2.99 2.82 2yrmA18 ARG 28 H -0.01 0.45 -0.04 -0.55 8.46 8.32 2yrmA18 ARG 28 HA 0.01 0.02 0.29 -0.75 4.34 3.90 2yrmA18 ARG 28 HB2 0.02 -0.05 0.06 -0.04 1.90 1.90 2yrmA18 ARG 28 HB3 0.07 0.10 0.03 -0.04 1.80 1.96 2yrmA18 ARG 28 HG2 0.03 0.02 -0.05 -0.04 1.67 1.62 2yrmA18 ARG 28 HG3 0.01 0.00 0.05 -0.04 1.67 1.69 2yrmA18 ARG 28 HD2 0.03 -0.02 -0.02 -0.04 3.22 3.17 2yrmA18 ARG 28 HD3 0.02 0.02 -0.01 -0.04 3.22 3.20 2yrmA18 HIS 29 H 0.15 0.32 -0.67 -0.55 8.41 7.67 2yrmA18 HIS 29 HA 0.04 0.04 0.50 -0.75 4.63 4.45 2yrmA18 HIS 29 HB2 0.27 -0.02 0.07 -0.04 3.26 3.55 2yrmA18 HIS 29 HB3 0.19 0.21 0.21 -0.04 3.20 3.77 2yrmA18 HIS 29 HD2 0.11 -0.03 0.03 -0.04 6.97 7.04 2yrmA18 HIS 29 HE1 0.01 0.03 -0.09 -0.04 7.75 7.66 2yrmA18 THR 30 H 0.26 0.54 0.17 -0.55 8.28 8.70 2yrmA18 THR 30 HA -0.03 -0.11 0.40 -0.75 4.39 3.90 2yrmA18 THR 30 HB 0.19 -0.01 0.19 -0.04 4.32 4.64 2yrmA18 THR 30 HG23 0.01 0.07 -0.01 -0.04 1.22 1.26 2yrmA18 LEU 31 H -0.00 0.65 -0.22 -0.55 8.37 8.25 2yrmA18 LEU 31 HA -0.01 0.10 0.24 -0.75 4.35 3.92 2yrmA18 LEU 31 HB2 -0.01 -0.09 -0.02 -0.04 1.64 1.48 2yrmA18 LEU 31 HB3 -0.02 0.05 -0.05 -0.04 1.64 1.58 2yrmA18 LEU 31 HG -0.02 0.06 -0.37 -0.04 1.64 1.27 2yrmA18 LEU 31 HD13 -0.01 -0.01 -0.02 -0.04 0.93 0.84 2yrmA18 LEU 31 HD23 -0.01 -0.03 -0.09 -0.04 0.89 0.71 2yrmA18 GLN 32 H -0.08 0.28 -0.48 -0.55 8.47 7.65 2yrmA18 GLN 32 HA -0.06 0.03 0.52 -0.75 4.36 4.11 2yrmA18 GLN 32 HB2 -0.05 0.21 0.22 -0.04 2.15 2.50 2yrmA18 GLN 32 HB3 -0.12 -0.11 0.24 -0.04 2.02 1.99 2yrmA18 GLN 32 HG2 -0.03 -0.07 0.02 -0.04 2.40 2.27 2yrmA18 GLN 32 HG3 -0.06 -0.01 -0.08 -0.04 2.39 2.19 2yrmA18 GLN 32 HE21 -0.02 0.04 0.02 -0.04 6.97 6.97 2yrmA18 GLN 32 HE22 -0.02 -0.05 -0.02 -0.04 7.69 7.57 2yrmA18 THR 33 H -0.33 0.53 0.14 -0.55 8.28 8.07 2yrmA18 THR 33 HA -0.18 0.04 0.47 -0.75 4.39 3.97 2yrmA18 THR 33 HB -0.43 -0.03 0.08 -0.04 4.32 3.90 2yrmA18 THR 33 HG23 -1.45 0.05 -0.11 -0.04 1.22 -0.33 2yrmA18 HIS 34 H -0.38 0.14 0.01 -0.55 8.41 7.64 2yrmA18 HIS 34 HA -0.04 0.06 0.70 -0.75 4.63 4.60 2yrmA18 HIS 34 HB2 -0.04 -0.01 0.30 -0.04 3.26 3.48 2yrmA18 HIS 34 HB3 -0.02 -0.04 0.15 -0.04 3.20 3.25 2yrmA18 HIS 34 HD2 0.13 -0.07 0.07 -0.04 6.97 7.06 2yrmA18 HIS 34 HE1 0.07 0.04 -0.11 -0.04 7.75 7.71 2yrmA18 SER 35 H 0.00 0.36 -0.30 -0.55 8.46 7.97 2yrmA18 SER 35 HA 0.00 0.18 0.50 -0.75 4.49 4.42 2yrmA18 SER 35 HB2 -0.01 -0.11 0.18 -0.04 3.95 3.97 2yrmA18 SER 35 HB3 -0.02 0.24 0.08 -0.04 3.93 4.19 2yrmA18 ASP 36 H 0.03 0.53 -0.62 -0.55 8.40 7.80 2yrmA18 ASP 36 HA 0.01 0.13 0.86 -0.75 4.63 4.87 2yrmA18 ASP 36 HB2 0.01 0.01 -0.03 -0.04 2.71 2.66 2yrmA18 ASP 36 HB3 -0.00 0.01 0.02 -0.04 2.70 2.69 2yrmA18 LYS 37 H -0.00 0.07 0.12 -0.55 8.42 8.05 2yrmA18 LYS 37 HA -0.01 -0.07 0.34 -0.75 4.32 3.82 2yrmA18 LYS 37 HB2 -0.01 -0.03 0.12 -0.04 1.87 1.91 2yrmA18 LYS 37 HB3 -0.01 0.01 0.16 -0.04 1.79 1.91 2yrmA18 LYS 37 HG2 -0.01 0.01 -0.14 -0.04 1.46 1.27 2yrmA18 LYS 37 HG3 -0.01 0.10 -0.05 -0.04 1.46 1.45 2yrmA18 LYS 37 HD2 -0.01 0.04 0.04 -0.04 1.69 1.72 2yrmA18 LYS 37 HD3 -0.01 -0.14 0.09 -0.04 1.68 1.58 2yrmA18 LYS 37 HE2 -0.01 0.01 -0.04 -0.04 2.99 2.90 2yrmA18 LYS 37 HE3 -0.01 0.03 -0.02 -0.04 2.99 2.95 2yrmA18 SER 38 H -0.01 0.02 0.16 -0.55 8.46 8.08 2yrmA18 SER 38 HA -0.02 0.21 0.89 -0.75 4.49 4.81 2yrmA18 SER 38 HB2 -0.02 -0.10 0.07 -0.04 3.95 3.86 2yrmA18 SER 38 HB3 -0.01 0.18 -0.07 -0.04 3.93 3.99 2yrmA18 GLY 39 H -0.02 0.08 0.06 -0.55 8.43 7.99 2yrmA18 GLY 39 HA2 -0.02 -0.00 0.39 -0.51 4.01 3.87 2yrmA18 GLY 39 HA3 -0.01 0.04 0.59 -0.51 4.01 4.11 2yrmA18 PRO 40 HA -0.01 0.13 0.42 -0.51 4.44 4.46 2yrmA18 PRO 40 HB2 -0.01 0.06 -0.01 -0.04 2.28 2.28 2yrmA18 PRO 40 HB3 -0.01 0.03 0.10 -0.04 2.02 2.10 2yrmA18 PRO 40 HG2 -0.01 -0.01 0.12 -0.04 2.03 2.08 2yrmA18 PRO 40 HG3 -0.01 0.06 0.09 -0.04 2.03 2.12 2yrmA18 PRO 40 HD2 -0.01 0.05 0.25 -0.04 3.68 3.92 2yrmA18 PRO 40 HD3 -0.02 0.12 0.19 -0.04 3.65 3.90 2yrmA18 SER 41 H -0.01 -0.06 -0.05 -0.55 8.46 7.79 2yrmA18 SER 41 HA -0.01 0.22 0.83 -0.75 4.49 4.78 2yrmA18 SER 41 HB2 -0.01 0.02 0.01 -0.04 3.95 3.94 2yrmA18 SER 41 HB3 -0.01 -0.02 0.01 -0.04 3.93 3.88 2yrmA18 SER 42 H -0.01 -0.16 0.00 -0.55 8.46 7.74 2yrmA18 SER 42 HA -0.01 0.09 0.50 -0.75 4.49 4.32 2yrmA18 SER 42 HB2 -0.01 -0.06 0.12 -0.04 3.95 3.96 2yrmA18 SER 42 HB3 -0.01 -0.03 0.11 -0.04 3.93 3.96 2yrmA18 GLY 43 H -0.01 0.00 0.08 -0.55 8.43 7.96 2yrmA18 GLY 43 HA2 -0.01 -0.09 0.23 -0.51 4.01 3.63 2yrmA18 GLY 43 HA3 -0.01 0.29 0.51 -0.51 4.01 4.29