============================================================================= 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 -6.018 -7.792 -0.950 -99.200 -91.000 PHE 12 1.000 0.856 -12.752 1.454 -99.200 -91.000 PHE 20 1.000 -3.184 -7.624 6.706 -99.200 -91.000 HIS 29 0.900 -0.701 -4.413 9.248 -99.200 -91.000 HIS 34 0.900 3.557 -0.961 9.080 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2yrmA6 GLY 1 HA2 -0.01 -0.02 0.11 -0.51 4.01 3.58 2yrmA6 GLY 1 HA3 -0.01 -0.11 0.21 -0.51 4.01 3.59 2yrmA6 SER 2 H -0.00 0.09 0.06 -0.55 8.46 8.06 2yrmA6 SER 2 HA -0.00 -0.05 0.30 -0.75 4.49 3.98 2yrmA6 SER 2 HB2 -0.00 0.16 -0.10 -0.04 3.95 3.96 2yrmA6 SER 2 HB3 -0.00 -0.02 0.14 -0.04 3.93 4.01 2yrmA6 SER 3 H -0.00 -0.06 -0.32 -0.55 8.46 7.53 2yrmA6 SER 3 HA -0.00 0.22 0.68 -0.75 4.49 4.63 2yrmA6 SER 3 HB2 0.00 0.23 -0.10 -0.04 3.95 4.05 2yrmA6 SER 3 HB3 -0.00 0.07 -0.06 -0.04 3.93 3.89 2yrmA6 GLY 4 H 0.00 0.02 -0.03 -0.55 8.43 7.87 2yrmA6 GLY 4 HA2 0.00 -0.00 0.30 -0.51 4.01 3.80 2yrmA6 GLY 4 HA3 0.00 0.12 0.65 -0.51 4.01 4.28 2yrmA6 SER 5 H 0.00 0.22 0.14 -0.55 8.46 8.27 2yrmA6 SER 5 HA 0.01 0.21 0.87 -0.75 4.49 4.83 2yrmA6 SER 5 HB2 0.00 -0.03 0.15 -0.04 3.95 4.03 2yrmA6 SER 5 HB3 0.01 0.01 -0.02 -0.04 3.93 3.89 2yrmA6 SER 6 H 0.01 0.05 0.13 -0.55 8.46 8.10 2yrmA6 SER 6 HA 0.01 0.03 0.44 -0.75 4.49 4.21 2yrmA6 SER 6 HB2 0.01 0.03 0.02 -0.04 3.95 3.97 2yrmA6 SER 6 HB3 0.00 -0.02 0.13 -0.04 3.93 4.00 2yrmA6 GLY 7 H 0.02 0.14 0.12 -0.55 8.43 8.17 2yrmA6 GLY 7 HA2 0.01 -0.02 0.34 -0.51 4.01 3.84 2yrmA6 GLY 7 HA3 0.01 0.20 0.79 -0.51 4.01 4.50 2yrmA6 ASN 8 H 0.04 0.38 -0.09 -0.55 8.53 8.30 2yrmA6 ASN 8 HA 0.11 0.17 0.88 -0.75 4.76 5.17 2yrmA6 ASN 8 HB2 0.06 -0.00 0.12 -0.04 2.88 3.02 2yrmA6 ASN 8 HB3 0.01 0.01 -0.07 -0.04 2.79 2.70 2yrmA6 ASN 8 HD21 0.01 0.01 -0.16 -0.04 7.03 6.85 2yrmA6 ASN 8 HD22 0.00 -0.03 -0.15 -0.04 7.74 7.52 2yrmA6 GLY 9 H 0.40 0.13 0.10 -0.55 8.43 8.52 2yrmA6 GLY 9 HA2 0.02 0.25 0.89 -0.51 4.01 4.65 2yrmA6 GLY 9 HA3 -0.13 -0.05 0.31 -0.51 4.01 3.64 2yrmA6 ALA 10 H -0.11 0.12 0.25 -0.55 8.40 8.11 2yrmA6 ALA 10 HA -0.07 0.21 0.93 -0.75 4.34 4.65 2yrmA6 ALA 10 HB3 0.11 0.05 0.17 -0.04 1.41 1.70 2yrmA6 PHE 11 H -0.06 0.09 0.20 -0.55 8.34 8.02 2yrmA6 PHE 11 HA 0.16 0.18 0.67 -0.75 4.62 4.88 2yrmA6 PHE 11 HB2 0.14 -0.11 -0.22 -0.04 3.15 2.92 2yrmA6 PHE 11 HB3 0.19 -0.02 -0.15 -0.04 3.06 3.03 2yrmA6 PHE 11 HD2 0.08 0.01 -0.39 -0.04 7.28 6.94 2yrmA6 PHE 11 HE2 0.04 0.03 -0.03 -0.04 7.38 7.38 2yrmA6 PHE 11 HZ 0.03 -0.01 0.00 -0.04 7.32 7.31 2yrmA6 PHE 12 H 0.40 0.23 0.07 -0.55 8.34 8.49 2yrmA6 PHE 12 HA -0.08 0.29 1.01 -0.75 4.62 5.09 2yrmA6 PHE 12 HB2 0.01 -0.02 0.12 -0.04 3.15 3.22 2yrmA6 PHE 12 HB3 -0.02 0.10 0.09 -0.04 3.06 3.19 2yrmA6 PHE 12 HD2 -0.05 -0.01 -0.10 -0.04 7.28 7.07 2yrmA6 PHE 12 HE2 -0.06 0.00 -0.15 -0.04 7.38 7.13 2yrmA6 PHE 12 HZ -0.05 -0.03 -0.10 -0.04 7.32 7.11 2yrmA6 CYS 13 H 0.01 0.07 0.06 -0.55 8.50 8.09 2yrmA6 CYS 13 HA 0.26 -0.04 0.28 -0.75 4.58 4.32 2yrmA6 CYS 13 HB2 0.17 -0.04 -0.02 -0.04 2.97 3.04 2yrmA6 CYS 13 HB3 0.14 0.22 -0.10 -0.04 2.97 3.19 2yrmA6 ASN 14 H 0.19 -0.02 0.14 -0.55 8.53 8.29 2yrmA6 ASN 14 HA 0.10 0.22 0.68 -0.75 4.76 5.00 2yrmA6 ASN 14 HB2 0.10 -0.11 0.16 -0.04 2.88 2.99 2yrmA6 ASN 14 HB3 0.06 0.05 -0.01 -0.04 2.79 2.85 2yrmA6 ASN 14 HD21 0.06 0.03 0.02 -0.04 7.03 7.10 2yrmA6 ASN 14 HD22 0.08 -0.02 -0.01 -0.04 7.74 7.75 2yrmA6 GLU 15 H 0.10 -0.04 0.08 -0.55 8.60 8.20 2yrmA6 GLU 15 HA -0.05 0.09 0.40 -0.75 4.29 3.98 2yrmA6 GLU 15 HB2 -0.40 -0.10 0.13 -0.04 2.09 1.68 2yrmA6 GLU 15 HB3 -0.51 0.06 -0.04 -0.04 1.99 1.46 2yrmA6 GLU 15 HG2 -0.06 -0.06 0.05 -0.04 2.34 2.24 2yrmA6 GLU 15 HG3 -0.34 0.05 0.01 -0.04 2.34 2.02 2yrmA6 CYS 16 H 0.23 -0.06 -0.13 -0.55 8.50 7.99 2yrmA6 CYS 16 HA 0.08 0.26 0.78 -0.75 4.58 4.95 2yrmA6 CYS 16 HB2 0.16 0.01 0.05 -0.04 2.97 3.15 2yrmA6 CYS 16 HB3 0.26 0.01 -0.08 -0.04 2.97 3.12 2yrmA6 ASP 17 H 0.08 0.15 0.06 -0.55 8.40 8.15 2yrmA6 ASP 17 HA 0.09 0.21 0.79 -0.75 4.63 4.97 2yrmA6 ASP 17 HB2 0.05 0.02 0.04 -0.04 2.71 2.78 2yrmA6 ASP 17 HB3 0.04 -0.02 0.13 -0.04 2.70 2.81 2yrmA6 CYS 18 H -0.02 0.24 0.22 -0.55 8.50 8.39 2yrmA6 CYS 18 HA -0.21 0.19 0.65 -0.75 4.58 4.45 2yrmA6 CYS 18 HB2 -0.19 0.02 -0.37 -0.04 2.97 2.39 2yrmA6 CYS 18 HB3 -0.82 -0.07 -0.09 -0.04 2.97 1.95 2yrmA6 ARG 19 H -0.67 0.22 0.19 -0.55 8.46 7.65 2yrmA6 ARG 19 HA -0.96 0.27 1.02 -0.75 4.34 3.92 2yrmA6 ARG 19 HB2 -0.33 -0.00 0.08 -0.04 1.90 1.60 2yrmA6 ARG 19 HB3 -0.41 -0.01 0.04 -0.04 1.80 1.37 2yrmA6 ARG 19 HG2 -0.94 0.05 -0.10 -0.04 1.67 0.65 2yrmA6 ARG 19 HG3 -0.29 -0.05 -0.38 -0.04 1.67 0.90 2yrmA6 ARG 19 HD2 -0.10 -0.00 -0.09 -0.04 3.22 2.99 2yrmA6 ARG 19 HD3 -0.16 0.00 -0.08 -0.04 3.22 2.94 2yrmA6 PHE 20 H -0.36 0.30 0.35 -0.55 8.34 8.09 2yrmA6 PHE 20 HA -0.07 0.20 0.85 -0.75 4.62 4.84 2yrmA6 PHE 20 HB2 0.01 0.04 -0.06 -0.04 3.15 3.11 2yrmA6 PHE 20 HB3 -0.06 -0.15 0.11 -0.04 3.06 2.92 2yrmA6 PHE 20 HD2 -0.06 0.01 -0.12 -0.04 7.28 7.07 2yrmA6 PHE 20 HE2 -0.20 -0.00 -0.10 -0.04 7.38 7.03 2yrmA6 PHE 20 HZ -1.32 0.03 -0.10 -0.04 7.32 5.89 2yrmA6 SER 21 H 0.17 0.07 0.19 -0.55 8.46 8.34 2yrmA6 SER 21 HA 0.13 0.21 0.89 -0.75 4.49 4.97 2yrmA6 SER 21 HB2 0.06 0.06 0.05 -0.04 3.95 4.08 2yrmA6 SER 21 HB3 0.06 -0.07 0.17 -0.04 3.93 4.05 2yrmA6 GLU 22 H 0.03 -0.01 0.18 -0.55 8.60 8.26 2yrmA6 GLU 22 HA 0.03 0.33 0.88 -0.75 4.29 4.78 2yrmA6 GLU 22 HB2 -0.07 -0.02 0.12 -0.04 2.09 2.08 2yrmA6 GLU 22 HB3 -0.11 -0.14 0.12 -0.04 1.99 1.82 2yrmA6 GLU 22 HG2 0.01 0.01 -0.08 -0.04 2.34 2.24 2yrmA6 GLU 22 HG3 -0.02 0.06 0.03 -0.04 2.34 2.36 2yrmA6 GLU 23 H -0.38 0.25 0.16 -0.55 8.60 8.09 2yrmA6 GLU 23 HA -1.51 0.14 0.45 -0.75 4.29 2.61 2yrmA6 GLU 23 HB2 -0.40 0.06 0.08 -0.04 2.09 1.79 2yrmA6 GLU 23 HB3 -0.51 0.09 0.12 -0.04 1.99 1.66 2yrmA6 GLU 23 HG2 -0.19 -0.21 0.10 -0.04 2.34 2.00 2yrmA6 GLU 23 HG3 -0.16 0.04 -0.19 -0.04 2.34 1.99 2yrmA6 ALA 24 H -0.23 0.09 -0.09 -0.55 8.40 7.62 2yrmA6 ALA 24 HA -0.15 0.13 0.37 -0.75 4.34 3.94 2yrmA6 ALA 24 HB3 -0.11 0.04 0.03 -0.04 1.41 1.34 2yrmA6 SER 25 H -0.24 0.04 -0.47 -0.55 8.46 7.25 2yrmA6 SER 25 HA -0.25 0.12 0.38 -0.75 4.49 3.98 2yrmA6 SER 25 HB2 -0.22 0.09 0.13 -0.04 3.95 3.91 2yrmA6 SER 25 HB3 -0.48 0.07 -0.01 -0.04 3.93 3.47 2yrmA6 LEU 26 H -0.41 0.23 -0.26 -0.55 8.37 7.38 2yrmA6 LEU 26 HA -0.85 0.06 0.32 -0.75 4.35 3.13 2yrmA6 LEU 26 HB2 0.05 0.02 -0.02 -0.04 1.64 1.65 2yrmA6 LEU 26 HB3 -0.10 0.03 0.11 -0.04 1.64 1.64 2yrmA6 LEU 26 HG 0.46 -0.04 -0.31 -0.04 1.64 1.71 2yrmA6 LEU 26 HD13 0.33 0.01 -0.27 -0.04 0.93 0.96 2yrmA6 LEU 26 HD23 0.15 -0.02 -0.26 -0.04 0.89 0.71 2yrmA6 LYS 27 H -0.16 0.45 0.01 -0.55 8.42 8.17 2yrmA6 LYS 27 HA -0.01 0.02 0.33 -0.75 4.32 3.91 2yrmA6 LYS 27 HB2 -0.10 0.05 0.12 -0.04 1.87 1.89 2yrmA6 LYS 27 HB3 -0.05 0.04 -0.04 -0.04 1.79 1.70 2yrmA6 LYS 27 HG2 -0.03 0.02 0.01 -0.04 1.46 1.42 2yrmA6 LYS 27 HG3 -0.00 -0.01 0.06 -0.04 1.46 1.47 2yrmA6 LYS 27 HD2 -0.00 0.00 0.02 -0.04 1.69 1.66 2yrmA6 LYS 27 HD3 -0.11 0.09 0.12 -0.04 1.68 1.74 2yrmA6 LYS 27 HE2 -0.04 0.02 -0.03 -0.04 2.99 2.90 2yrmA6 LYS 27 HE3 -0.11 -0.09 -0.07 -0.04 2.99 2.68 2yrmA6 ARG 28 H -0.14 0.40 -0.42 -0.55 8.46 7.75 2yrmA6 ARG 28 HA -0.07 0.03 0.44 -0.75 4.34 3.99 2yrmA6 ARG 28 HB2 -0.11 0.15 0.15 -0.04 1.90 2.05 2yrmA6 ARG 28 HB3 -0.14 0.03 0.11 -0.04 1.80 1.76 2yrmA6 ARG 28 HG2 -0.08 -0.02 -0.02 -0.04 1.67 1.51 2yrmA6 ARG 28 HG3 -0.08 -0.03 -0.05 -0.04 1.67 1.48 2yrmA6 ARG 28 HD2 -0.06 -0.01 0.03 -0.04 3.22 3.15 2yrmA6 ARG 28 HD3 -0.06 -0.02 0.01 -0.04 3.22 3.10 2yrmA6 HIS 29 H -0.17 0.64 -0.02 -0.55 8.41 8.32 2yrmA6 HIS 29 HA -0.16 -0.04 0.41 -0.75 4.63 4.09 2yrmA6 HIS 29 HB2 -0.36 -0.04 0.14 -0.04 3.26 2.96 2yrmA6 HIS 29 HB3 -0.47 0.12 0.28 -0.04 3.20 3.09 2yrmA6 HIS 29 HD2 0.07 -0.01 -0.27 -0.04 6.97 6.71 2yrmA6 HIS 29 HE1 0.09 0.03 -0.07 -0.04 7.75 7.76 2yrmA6 THR 30 H 0.05 0.57 -0.32 -0.55 8.28 8.03 2yrmA6 THR 30 HA -0.04 -0.06 0.44 -0.75 4.39 3.97 2yrmA6 THR 30 HB 0.08 0.20 0.14 -0.04 4.32 4.70 2yrmA6 THR 30 HG23 0.21 -0.01 -0.03 -0.04 1.22 1.34 2yrmA6 LEU 31 H -0.03 0.38 -0.02 -0.55 8.37 8.15 2yrmA6 LEU 31 HA -0.01 0.07 0.48 -0.75 4.35 4.15 2yrmA6 LEU 31 HB2 -0.02 -0.07 0.15 -0.04 1.64 1.66 2yrmA6 LEU 31 HB3 -0.05 0.04 0.24 -0.04 1.64 1.84 2yrmA6 LEU 31 HG -0.03 0.07 -0.30 -0.04 1.64 1.33 2yrmA6 LEU 31 HD13 -0.01 -0.01 0.05 -0.04 0.93 0.91 2yrmA6 LEU 31 HD23 -0.03 -0.03 -0.02 -0.04 0.89 0.77 2yrmA6 GLN 32 H -0.12 0.56 -0.13 -0.55 8.47 8.23 2yrmA6 GLN 32 HA -0.08 0.07 0.50 -0.75 4.36 4.10 2yrmA6 GLN 32 HB2 -0.09 -0.04 0.04 -0.04 2.15 2.02 2yrmA6 GLN 32 HB3 -0.15 -0.09 0.13 -0.04 2.02 1.86 2yrmA6 GLN 32 HG2 -0.07 -0.07 -0.04 -0.04 2.40 2.18 2yrmA6 GLN 32 HG3 -0.09 0.02 -0.19 -0.04 2.39 2.10 2yrmA6 GLN 32 HE21 -0.04 -0.02 -0.05 -0.04 6.97 6.81 2yrmA6 GLN 32 HE22 -0.03 -0.02 -0.02 -0.04 7.69 7.58 2yrmA6 THR 33 H -0.36 0.39 0.15 -0.55 8.28 7.91 2yrmA6 THR 33 HA -0.24 -0.05 0.37 -0.75 4.39 3.71 2yrmA6 THR 33 HB -1.32 0.02 0.11 -0.04 4.32 3.10 2yrmA6 THR 33 HG23 -0.32 -0.04 -0.05 -0.04 1.22 0.77 2yrmA6 HIS 34 H -0.37 0.35 -0.20 -0.55 8.41 7.65 2yrmA6 HIS 34 HA -0.03 0.05 0.90 -0.75 4.63 4.80 2yrmA6 HIS 34 HB2 -0.01 0.14 0.18 -0.04 3.26 3.53 2yrmA6 HIS 34 HB3 0.00 -0.08 0.02 -0.04 3.20 3.09 2yrmA6 HIS 34 HD2 0.08 -0.09 0.07 -0.04 6.97 6.99 2yrmA6 HIS 34 HE1 0.09 0.01 -0.11 -0.04 7.75 7.69 2yrmA6 SER 35 H 0.06 0.18 0.14 -0.55 8.46 8.30 2yrmA6 SER 35 HA 0.03 0.06 0.73 -0.75 4.49 4.55 2yrmA6 SER 35 HB2 -0.00 -0.06 0.09 -0.04 3.95 3.94 2yrmA6 SER 35 HB3 -0.01 0.35 -0.18 -0.04 3.93 4.04 2yrmA6 ASP 36 H 0.01 0.19 0.17 -0.55 8.40 8.22 2yrmA6 ASP 36 HA 0.01 0.21 0.91 -0.75 4.63 5.00 2yrmA6 ASP 36 HB2 0.01 -0.04 0.11 -0.04 2.71 2.75 2yrmA6 ASP 36 HB3 0.01 0.03 -0.07 -0.04 2.70 2.63 2yrmA6 LYS 37 H 0.01 0.21 0.17 -0.55 8.42 8.25 2yrmA6 LYS 37 HA 0.00 0.18 0.82 -0.75 4.32 4.58 2yrmA6 LYS 37 HB2 0.00 0.01 0.01 -0.04 1.87 1.85 2yrmA6 LYS 37 HB3 0.00 0.06 -0.18 -0.04 1.79 1.63 2yrmA6 LYS 37 HG2 0.00 0.03 -0.03 -0.04 1.46 1.41 2yrmA6 LYS 37 HG3 0.00 -0.04 0.12 -0.04 1.46 1.50 2yrmA6 LYS 37 HD2 0.00 -0.03 -0.09 -0.04 1.69 1.54 2yrmA6 LYS 37 HD3 0.00 0.01 -0.62 -0.04 1.68 1.04 2yrmA6 LYS 37 HE2 0.00 0.02 -0.05 -0.04 2.99 2.92 2yrmA6 LYS 37 HE3 0.00 -0.04 -0.07 -0.04 2.99 2.85 2yrmA6 SER 38 H 0.00 0.27 0.07 -0.55 8.46 8.26 2yrmA6 SER 38 HA 0.00 0.02 0.73 -0.75 4.49 4.49 2yrmA6 SER 38 HB2 0.00 -0.02 -0.28 -0.04 3.95 3.61 2yrmA6 SER 38 HB3 0.00 0.12 -0.02 -0.04 3.93 3.99 2yrmA6 GLY 39 H 0.00 0.07 0.05 -0.55 8.43 8.01 2yrmA6 GLY 39 HA2 0.00 0.11 0.50 -0.51 4.01 4.11 2yrmA6 GLY 39 HA3 0.00 0.00 0.40 -0.51 4.01 3.91 2yrmA6 PRO 40 HA 0.00 0.13 0.42 -0.51 4.44 4.48 2yrmA6 PRO 40 HB2 0.00 0.03 -0.02 -0.04 2.28 2.25 2yrmA6 PRO 40 HB3 0.00 0.03 0.10 -0.04 2.02 2.11 2yrmA6 PRO 40 HG2 0.00 -0.00 0.05 -0.04 2.03 2.04 2yrmA6 PRO 40 HG3 0.00 0.05 0.07 -0.04 2.03 2.11 2yrmA6 PRO 40 HD2 0.00 -0.01 0.23 -0.04 3.68 3.86 2yrmA6 PRO 40 HD3 0.00 0.14 0.18 -0.04 3.65 3.93 2yrmA6 SER 41 H 0.00 -0.04 -0.32 -0.55 8.46 7.55 2yrmA6 SER 41 HA 0.00 0.15 0.59 -0.75 4.49 4.48 2yrmA6 SER 41 HB2 0.00 -0.01 0.02 -0.04 3.95 3.92 2yrmA6 SER 41 HB3 0.00 0.02 -0.08 -0.04 3.93 3.83 2yrmA6 SER 42 H 0.00 0.10 0.08 -0.55 8.46 8.10 2yrmA6 SER 42 HA 0.00 -0.01 0.29 -0.75 4.49 4.02 2yrmA6 SER 42 HB2 0.00 -0.09 -0.23 -0.04 3.95 3.59 2yrmA6 SER 42 HB3 0.00 0.20 0.10 -0.04 3.93 4.19 2yrmA6 GLY 43 H 0.00 0.04 -0.30 -0.55 8.43 7.63 2yrmA6 GLY 43 HA2 0.00 -0.03 0.10 -0.51 4.01 3.58 2yrmA6 GLY 43 HA3 0.00 0.23 0.62 -0.51 4.01 4.35