============================================================================= 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 -5.946 -7.183 -2.150 -99.200 -91.000 PHE 12 1.000 2.007 -9.594 -1.089 -99.200 -91.000 PHE 20 1.000 -3.144 -7.381 6.733 -99.200 -91.000 HIS 29 0.900 -0.661 -4.169 9.486 -99.200 -91.000 HIS 34 0.900 3.664 -1.022 8.757 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2yrmA9 GLY 1 HA2 -0.00 -0.10 0.19 -0.51 4.01 3.59 2yrmA9 GLY 1 HA3 -0.00 -0.01 0.09 -0.51 4.01 3.59 2yrmA9 SER 2 H -0.00 0.04 0.07 -0.55 8.46 8.02 2yrmA9 SER 2 HA -0.01 0.01 0.41 -0.75 4.49 4.15 2yrmA9 SER 2 HB2 -0.00 0.03 0.01 -0.04 3.95 3.95 2yrmA9 SER 2 HB3 -0.00 -0.01 0.13 -0.04 3.93 4.00 2yrmA9 SER 3 H -0.01 0.17 0.29 -0.55 8.46 8.36 2yrmA9 SER 3 HA -0.01 0.16 0.84 -0.75 4.49 4.73 2yrmA9 SER 3 HB2 -0.01 0.21 -0.12 -0.04 3.95 3.99 2yrmA9 SER 3 HB3 -0.01 -0.02 -0.04 -0.04 3.93 3.82 2yrmA9 GLY 4 H -0.01 0.16 0.08 -0.55 8.43 8.11 2yrmA9 GLY 4 HA2 -0.01 0.13 0.55 -0.51 4.01 4.17 2yrmA9 GLY 4 HA3 -0.01 -0.00 0.40 -0.51 4.01 3.89 2yrmA9 SER 5 H -0.01 0.59 0.07 -0.55 8.46 8.56 2yrmA9 SER 5 HA -0.02 0.11 0.80 -0.75 4.49 4.63 2yrmA9 SER 5 HB2 -0.02 -0.04 0.06 -0.04 3.95 3.91 2yrmA9 SER 5 HB3 -0.02 -0.03 -0.24 -0.04 3.93 3.60 2yrmA9 SER 6 H -0.03 0.08 0.10 -0.55 8.46 8.06 2yrmA9 SER 6 HA -0.02 0.04 0.39 -0.75 4.49 4.14 2yrmA9 SER 6 HB2 -0.04 0.01 0.08 -0.04 3.95 3.97 2yrmA9 SER 6 HB3 -0.03 0.04 -0.09 -0.04 3.93 3.81 2yrmA9 GLY 7 H -0.01 0.04 0.17 -0.55 8.43 8.09 2yrmA9 GLY 7 HA2 -0.01 0.25 0.86 -0.51 4.01 4.61 2yrmA9 GLY 7 HA3 -0.00 -0.01 0.34 -0.51 4.01 3.83 2yrmA9 ASN 8 H 0.00 0.09 0.19 -0.55 8.53 8.27 2yrmA9 ASN 8 HA 0.02 0.23 0.79 -0.75 4.76 5.05 2yrmA9 ASN 8 HB2 0.02 -0.02 -0.01 -0.04 2.88 2.83 2yrmA9 ASN 8 HB3 0.04 -0.06 0.07 -0.04 2.79 2.80 2yrmA9 ASN 8 HD21 0.01 -0.04 -0.11 -0.04 7.03 6.85 2yrmA9 ASN 8 HD22 0.01 0.05 -0.09 -0.04 7.74 7.67 2yrmA9 GLY 9 H 0.06 0.03 0.15 -0.55 8.43 8.13 2yrmA9 GLY 9 HA2 0.13 0.27 0.33 -0.51 4.01 4.23 2yrmA9 GLY 9 HA3 0.09 0.14 0.74 -0.51 4.01 4.47 2yrmA9 ALA 10 H 0.11 0.05 0.23 -0.55 8.40 8.24 2yrmA9 ALA 10 HA -0.00 0.06 0.35 -0.75 4.34 4.00 2yrmA9 ALA 10 HB3 0.08 0.02 0.11 -0.04 1.41 1.58 2yrmA9 PHE 11 H 0.34 0.14 -0.39 -0.55 8.34 7.88 2yrmA9 PHE 11 HA -0.02 0.21 0.94 -0.75 4.62 4.99 2yrmA9 PHE 11 HB2 0.03 -0.06 -0.21 -0.04 3.15 2.86 2yrmA9 PHE 11 HB3 -0.09 0.05 -0.09 -0.04 3.06 2.89 2yrmA9 PHE 11 HD2 -0.04 0.04 -0.14 -0.04 7.28 7.10 2yrmA9 PHE 11 HE2 -0.02 0.03 -0.01 -0.04 7.38 7.34 2yrmA9 PHE 11 HZ -0.01 0.03 -0.00 -0.04 7.32 7.29 2yrmA9 PHE 12 H -0.34 0.21 0.14 -0.55 8.34 7.79 2yrmA9 PHE 12 HA 0.27 0.20 1.04 -0.75 4.62 5.38 2yrmA9 PHE 12 HB2 0.09 0.05 0.02 -0.04 3.15 3.26 2yrmA9 PHE 12 HB3 0.08 0.01 -0.04 -0.04 3.06 3.06 2yrmA9 PHE 12 HD2 0.02 0.18 -0.13 -0.04 7.28 7.30 2yrmA9 PHE 12 HE2 -0.02 0.02 -0.01 -0.04 7.38 7.32 2yrmA9 PHE 12 HZ -0.02 -0.02 -0.01 -0.04 7.32 7.24 2yrmA9 CYS 13 H 0.37 0.44 0.27 -0.55 8.50 9.03 2yrmA9 CYS 13 HA 0.05 -0.01 0.51 -0.75 4.58 4.37 2yrmA9 CYS 13 HB2 0.29 0.03 0.09 -0.04 2.97 3.34 2yrmA9 CYS 13 HB3 0.24 0.20 0.02 -0.04 2.97 3.40 2yrmA9 ASN 14 H 0.03 0.02 0.19 -0.55 8.53 8.22 2yrmA9 ASN 14 HA 0.10 0.19 0.63 -0.75 4.76 4.93 2yrmA9 ASN 14 HB2 -0.02 -0.08 0.14 -0.04 2.88 2.88 2yrmA9 ASN 14 HB3 0.01 0.04 0.02 -0.04 2.79 2.82 2yrmA9 ASN 14 HD21 -0.03 -0.00 0.04 -0.04 7.03 6.99 2yrmA9 ASN 14 HD22 -0.07 0.00 0.02 -0.04 7.74 7.65 2yrmA9 GLU 15 H -0.06 -0.02 0.10 -0.55 8.60 8.07 2yrmA9 GLU 15 HA -0.09 0.07 0.38 -0.75 4.29 3.90 2yrmA9 GLU 15 HB2 -0.83 -0.10 0.11 -0.04 2.09 1.23 2yrmA9 GLU 15 HB3 -0.50 0.05 -0.00 -0.04 1.99 1.50 2yrmA9 GLU 15 HG2 -0.17 -0.09 0.10 -0.04 2.34 2.14 2yrmA9 GLU 15 HG3 -0.43 0.07 0.05 -0.04 2.34 1.98 2yrmA9 CYS 16 H 0.07 -0.04 -0.20 -0.55 8.50 7.79 2yrmA9 CYS 16 HA 0.08 0.26 0.82 -0.75 4.58 4.99 2yrmA9 CYS 16 HB2 0.17 -0.01 0.04 -0.04 2.97 3.13 2yrmA9 CYS 16 HB3 0.28 0.02 -0.12 -0.04 2.97 3.10 2yrmA9 ASP 17 H 0.10 0.15 0.05 -0.55 8.40 8.15 2yrmA9 ASP 17 HA 0.11 0.22 0.75 -0.75 4.63 4.95 2yrmA9 ASP 17 HB2 0.04 -0.02 0.20 -0.04 2.71 2.89 2yrmA9 ASP 17 HB3 0.03 -0.00 0.03 -0.04 2.70 2.72 2yrmA9 CYS 18 H 0.16 0.31 0.11 -0.55 8.50 8.53 2yrmA9 CYS 18 HA -0.06 0.09 0.68 -0.75 4.58 4.53 2yrmA9 CYS 18 HB2 0.01 0.01 -0.38 -0.04 2.97 2.57 2yrmA9 CYS 18 HB3 0.01 -0.06 -0.03 -0.04 2.97 2.85 2yrmA9 ARG 19 H -0.13 0.14 0.15 -0.55 8.46 8.07 2yrmA9 ARG 19 HA 0.20 0.16 0.76 -0.75 4.34 4.70 2yrmA9 ARG 19 HB2 0.05 0.05 0.21 -0.04 1.90 2.18 2yrmA9 ARG 19 HB3 0.01 -0.01 0.12 -0.04 1.80 1.87 2yrmA9 ARG 19 HG2 -0.04 0.02 0.05 -0.04 1.67 1.66 2yrmA9 ARG 19 HG3 -0.13 -0.07 0.10 -0.04 1.67 1.52 2yrmA9 ARG 19 HD2 -0.09 -0.08 -0.71 -0.04 3.22 2.30 2yrmA9 ARG 19 HD3 0.01 0.05 -0.37 -0.04 3.22 2.88 2yrmA9 PHE 20 H 0.31 0.39 0.24 -0.55 8.34 8.72 2yrmA9 PHE 20 HA 0.03 0.16 0.83 -0.75 4.62 4.88 2yrmA9 PHE 20 HB2 0.08 0.19 0.01 -0.04 3.15 3.39 2yrmA9 PHE 20 HB3 0.02 -0.19 0.08 -0.04 3.06 2.93 2yrmA9 PHE 20 HD2 0.01 0.02 -0.14 -0.04 7.28 7.13 2yrmA9 PHE 20 HE2 -0.11 0.03 -0.09 -0.04 7.38 7.18 2yrmA9 PHE 20 HZ -1.21 -0.01 -0.09 -0.04 7.32 5.97 2yrmA9 SER 21 H 0.18 0.13 0.16 -0.55 8.46 8.38 2yrmA9 SER 21 HA 0.12 0.09 0.65 -0.75 4.49 4.60 2yrmA9 SER 21 HB2 0.07 0.05 0.05 -0.04 3.95 4.08 2yrmA9 SER 21 HB3 0.06 0.06 0.09 -0.04 3.93 4.10 2yrmA9 GLU 22 H 0.11 0.04 0.13 -0.55 8.60 8.34 2yrmA9 GLU 22 HA 0.06 0.31 0.94 -0.75 4.29 4.84 2yrmA9 GLU 22 HB2 -0.01 -0.08 0.07 -0.04 2.09 2.03 2yrmA9 GLU 22 HB3 -0.07 -0.06 0.14 -0.04 1.99 1.95 2yrmA9 GLU 22 HG2 0.04 0.15 -0.08 -0.04 2.34 2.40 2yrmA9 GLU 22 HG3 0.03 -0.02 -0.11 -0.04 2.34 2.20 2yrmA9 GLU 23 H -0.47 0.23 0.14 -0.55 8.60 7.96 2yrmA9 GLU 23 HA -0.93 0.14 0.39 -0.75 4.29 3.13 2yrmA9 GLU 23 HB2 -2.26 0.08 0.11 -0.04 2.09 -0.03 2yrmA9 GLU 23 HB3 -0.59 -0.02 0.12 -0.04 1.99 1.46 2yrmA9 GLU 23 HG2 -0.58 -0.00 0.03 -0.04 2.34 1.75 2yrmA9 GLU 23 HG3 -0.46 0.08 -0.00 -0.04 2.34 1.91 2yrmA9 ALA 24 H -0.24 0.09 -0.06 -0.55 8.40 7.64 2yrmA9 ALA 24 HA -0.14 0.11 0.35 -0.75 4.34 3.90 2yrmA9 ALA 24 HB3 -0.08 0.04 0.05 -0.04 1.41 1.37 2yrmA9 SER 25 H -0.08 0.00 -0.36 -0.55 8.46 7.48 2yrmA9 SER 25 HA 0.02 0.07 0.31 -0.75 4.49 4.14 2yrmA9 SER 25 HB2 0.07 -0.09 0.12 -0.04 3.95 4.00 2yrmA9 SER 25 HB3 0.19 0.07 0.08 -0.04 3.93 4.23 2yrmA9 LEU 26 H -0.29 0.28 -0.25 -0.55 8.37 7.57 2yrmA9 LEU 26 HA -1.94 0.03 0.29 -0.75 4.35 1.98 2yrmA9 LEU 26 HB2 -0.75 0.06 -0.07 -0.04 1.64 0.84 2yrmA9 LEU 26 HB3 -0.36 0.12 0.12 -0.04 1.64 1.48 2yrmA9 LEU 26 HG -0.28 -0.02 -0.44 -0.04 1.64 0.86 2yrmA9 LEU 26 HD13 -0.38 0.01 -0.42 -0.04 0.93 0.10 2yrmA9 LEU 26 HD23 -0.10 -0.01 -0.13 -0.04 0.89 0.62 2yrmA9 LYS 27 H -0.24 0.49 -0.07 -0.55 8.42 8.04 2yrmA9 LYS 27 HA -0.09 0.01 0.34 -0.75 4.32 3.82 2yrmA9 LYS 27 HB2 -0.12 0.10 0.19 -0.04 1.87 1.99 2yrmA9 LYS 27 HB3 -0.07 0.01 -0.01 -0.04 1.79 1.67 2yrmA9 LYS 27 HG2 -0.08 0.00 0.03 -0.04 1.46 1.38 2yrmA9 LYS 27 HG3 -0.14 0.02 0.02 -0.04 1.46 1.32 2yrmA9 LYS 27 HD2 -0.11 -0.06 -0.05 -0.04 1.69 1.44 2yrmA9 LYS 27 HD3 -0.07 0.02 -0.01 -0.04 1.68 1.58 2yrmA9 LYS 27 HE2 -0.05 0.03 -0.01 -0.04 2.99 2.92 2yrmA9 LYS 27 HE3 -0.07 -0.01 -0.02 -0.04 2.99 2.85 2yrmA9 ARG 28 H -0.08 0.55 -0.10 -0.55 8.46 8.28 2yrmA9 ARG 28 HA -0.03 -0.00 0.36 -0.75 4.34 3.91 2yrmA9 ARG 28 HB2 -0.02 -0.01 0.10 -0.04 1.90 1.92 2yrmA9 ARG 28 HB3 0.01 0.12 0.12 -0.04 1.80 2.02 2yrmA9 ARG 28 HG2 0.01 -0.01 -0.15 -0.04 1.67 1.47 2yrmA9 ARG 28 HG3 -0.01 -0.01 0.02 -0.04 1.67 1.63 2yrmA9 ARG 28 HD2 0.01 -0.00 -0.03 -0.04 3.22 3.16 2yrmA9 ARG 28 HD3 0.01 -0.03 -0.02 -0.04 3.22 3.13 2yrmA9 HIS 29 H 0.04 0.54 -0.18 -0.55 8.41 8.26 2yrmA9 HIS 29 HA 0.02 -0.04 0.40 -0.75 4.63 4.26 2yrmA9 HIS 29 HB2 0.29 -0.06 0.09 -0.04 3.26 3.54 2yrmA9 HIS 29 HB3 -0.17 0.22 0.23 -0.04 3.20 3.44 2yrmA9 HIS 29 HD2 0.10 0.00 -0.16 -0.04 6.97 6.87 2yrmA9 HIS 29 HE1 0.09 0.01 -0.07 -0.04 7.75 7.73 2yrmA9 THR 30 H 0.05 0.61 -0.08 -0.55 8.28 8.31 2yrmA9 THR 30 HA -0.01 -0.08 0.46 -0.75 4.39 4.00 2yrmA9 THR 30 HB 0.03 0.12 0.14 -0.04 4.32 4.57 2yrmA9 THR 30 HG23 0.12 0.02 -0.03 -0.04 1.22 1.29 2yrmA9 LEU 31 H -0.03 0.65 -0.06 -0.55 8.37 8.37 2yrmA9 LEU 31 HA -0.02 0.03 0.32 -0.75 4.35 3.92 2yrmA9 LEU 31 HB2 -0.03 -0.07 0.04 -0.04 1.64 1.54 2yrmA9 LEU 31 HB3 -0.03 0.12 0.18 -0.04 1.64 1.86 2yrmA9 LEU 31 HG -0.03 0.04 -0.36 -0.04 1.64 1.25 2yrmA9 LEU 31 HD13 -0.02 -0.01 0.01 -0.04 0.93 0.87 2yrmA9 LEU 31 HD23 -0.02 -0.03 -0.03 -0.04 0.89 0.77 2yrmA9 GLN 32 H -0.09 0.45 -0.23 -0.55 8.47 8.06 2yrmA9 GLN 32 HA -0.06 0.09 0.60 -0.75 4.36 4.24 2yrmA9 GLN 32 HB2 -0.07 0.06 0.14 -0.04 2.15 2.23 2yrmA9 GLN 32 HB3 -0.07 -0.02 -0.04 -0.04 2.02 1.84 2yrmA9 GLN 32 HG2 -0.03 -0.02 -0.09 -0.04 2.40 2.22 2yrmA9 GLN 32 HG3 -0.03 -0.04 -0.02 -0.04 2.39 2.26 2yrmA9 GLN 32 HE21 -0.03 0.04 -0.04 -0.04 6.97 6.90 2yrmA9 GLN 32 HE22 -0.02 -0.03 -0.01 -0.04 7.69 7.59 2yrmA9 THR 33 H -0.29 0.48 0.14 -0.55 8.28 8.05 2yrmA9 THR 33 HA -0.27 -0.04 0.39 -0.75 4.39 3.72 2yrmA9 THR 33 HB -1.21 -0.01 0.09 -0.04 4.32 3.14 2yrmA9 THR 33 HG23 -0.55 -0.04 -0.06 -0.04 1.22 0.53 2yrmA9 HIS 34 H -0.32 0.28 -0.12 -0.55 8.41 7.70 2yrmA9 HIS 34 HA -0.04 0.11 0.91 -0.75 4.63 4.86 2yrmA9 HIS 34 HB2 -0.03 0.00 0.23 -0.04 3.26 3.42 2yrmA9 HIS 34 HB3 -0.01 -0.03 0.06 -0.04 3.20 3.18 2yrmA9 HIS 34 HD2 0.05 -0.06 0.03 -0.04 6.97 6.94 2yrmA9 HIS 34 HE1 0.08 0.02 -0.13 -0.04 7.75 7.68 2yrmA9 SER 35 H 0.00 0.17 -0.09 -0.55 8.46 7.99 2yrmA9 SER 35 HA -0.00 0.23 0.52 -0.75 4.49 4.48 2yrmA9 SER 35 HB2 -0.02 0.15 0.10 -0.04 3.95 4.14 2yrmA9 SER 35 HB3 -0.00 -0.10 0.06 -0.04 3.93 3.85 2yrmA9 ASP 36 H 0.00 0.20 0.14 -0.55 8.40 8.20 2yrmA9 ASP 36 HA 0.01 0.09 0.92 -0.75 4.63 4.90 2yrmA9 ASP 36 HB2 0.00 -0.01 0.17 -0.04 2.71 2.83 2yrmA9 ASP 36 HB3 0.00 0.05 -0.01 -0.04 2.70 2.71 2yrmA9 LYS 37 H 0.00 0.13 0.08 -0.55 8.42 8.08 2yrmA9 LYS 37 HA -0.00 0.18 0.67 -0.75 4.32 4.42 2yrmA9 LYS 37 HB2 0.00 -0.03 0.11 -0.04 1.87 1.91 2yrmA9 LYS 37 HB3 0.00 -0.00 -0.06 -0.04 1.79 1.68 2yrmA9 LYS 37 HG2 0.00 -0.01 -0.03 -0.04 1.46 1.38 2yrmA9 LYS 37 HG3 -0.00 0.04 -0.06 -0.04 1.46 1.40 2yrmA9 LYS 37 HD2 -0.00 0.02 -0.14 -0.04 1.69 1.53 2yrmA9 LYS 37 HD3 0.00 -0.09 -0.37 -0.04 1.68 1.18 2yrmA9 LYS 37 HE2 0.01 -0.03 -0.01 -0.04 2.99 2.91 2yrmA9 LYS 37 HE3 0.00 -0.02 -0.03 -0.04 2.99 2.91 2yrmA9 SER 38 H 0.00 -0.01 0.08 -0.55 8.46 7.99 2yrmA9 SER 38 HA 0.00 -0.01 0.37 -0.75 4.49 4.09 2yrmA9 SER 38 HB2 0.00 0.02 0.02 -0.04 3.95 3.96 2yrmA9 SER 38 HB3 0.00 -0.01 0.13 -0.04 3.93 4.01 2yrmA9 GLY 39 H -0.00 0.15 0.23 -0.55 8.43 8.26 2yrmA9 GLY 39 HA2 -0.00 -0.01 0.30 -0.51 4.01 3.79 2yrmA9 GLY 39 HA3 -0.00 0.18 0.41 -0.51 4.01 4.09 2yrmA9 PRO 40 HA -0.00 -0.02 0.48 -0.51 4.44 4.39 2yrmA9 PRO 40 HB2 -0.00 0.07 0.08 -0.04 2.28 2.39 2yrmA9 PRO 40 HB3 -0.00 0.00 0.11 -0.04 2.02 2.09 2yrmA9 PRO 40 HG2 -0.00 0.06 0.14 -0.04 2.03 2.19 2yrmA9 PRO 40 HG3 -0.00 0.02 0.10 -0.04 2.03 2.11 2yrmA9 PRO 40 HD2 -0.00 0.19 0.16 -0.04 3.68 3.99 2yrmA9 PRO 40 HD3 -0.00 0.09 0.17 -0.04 3.65 3.87 2yrmA9 SER 41 H -0.00 0.11 0.33 -0.55 8.46 8.36 2yrmA9 SER 41 HA -0.00 0.22 0.79 -0.75 4.49 4.74 2yrmA9 SER 41 HB2 -0.00 -0.01 0.02 -0.04 3.95 3.92 2yrmA9 SER 41 HB3 -0.00 0.06 0.00 -0.04 3.93 3.95 2yrmA9 SER 42 H -0.00 -0.02 0.14 -0.55 8.46 8.04 2yrmA9 SER 42 HA -0.00 0.02 0.43 -0.75 4.49 4.19 2yrmA9 SER 42 HB2 -0.00 -0.02 0.15 -0.04 3.95 4.04 2yrmA9 SER 42 HB3 -0.00 0.04 0.01 -0.04 3.93 3.94 2yrmA9 GLY 43 H -0.00 0.17 0.14 -0.55 8.43 8.19 2yrmA9 GLY 43 HA2 -0.00 0.02 0.14 -0.51 4.01 3.66 2yrmA9 GLY 43 HA3 -0.00 0.21 0.40 -0.51 4.01 4.11