============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. PHE 10 1.000 -9.296 -2.249 -3.062 -99.200 -91.000 TYR 14 0.840 3.932 -0.182 -2.496 -99.200 -91.000 PHE 19 1.000 -3.992 -3.250 3.856 -99.200 -91.000 PHE 21 1.000 -14.217 -1.434 4.774 -99.200 -91.000 HIS 23 0.900 -11.489 3.031 3.453 -99.200 -91.000 HIS 28 0.900 0.580 -0.979 4.631 -99.200 -91.000 HIS 32 0.900 4.899 -0.902 2.180 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2elsA12 GLY 1 HA2 -0.01 -0.03 0.15 -0.51 4.01 3.61 2elsA12 GLY 1 HA3 -0.01 -0.04 0.11 -0.51 4.01 3.57 2elsA12 SER 2 H -0.01 0.14 0.00 -0.55 8.46 8.05 2elsA12 SER 2 HA -0.01 0.19 0.90 -0.75 4.49 4.82 2elsA12 SER 2 HB2 -0.01 -0.03 0.12 -0.04 3.95 3.99 2elsA12 SER 2 HB3 -0.01 -0.00 -0.01 -0.04 3.93 3.86 2elsA12 SER 3 H -0.01 0.22 0.00 -0.55 8.46 8.13 2elsA12 SER 3 HA -0.01 0.15 0.80 -0.75 4.49 4.67 2elsA12 SER 3 HB2 -0.01 0.00 0.02 -0.04 3.95 3.92 2elsA12 SER 3 HB3 -0.01 -0.01 0.12 -0.04 3.93 3.99 2elsA12 GLY 4 H -0.01 0.29 0.17 -0.55 8.43 8.33 2elsA12 GLY 4 HA2 -0.01 0.11 0.94 -0.51 4.01 4.55 2elsA12 GLY 4 HA3 -0.01 0.08 0.23 -0.51 4.01 3.80 2elsA12 SER 5 H -0.01 0.06 0.15 -0.55 8.46 8.11 2elsA12 SER 5 HA -0.02 0.19 0.75 -0.75 4.49 4.65 2elsA12 SER 5 HB2 -0.01 0.01 0.07 -0.04 3.95 3.97 2elsA12 SER 5 HB3 -0.01 -0.05 0.09 -0.04 3.93 3.91 2elsA12 SER 6 H -0.02 -0.04 0.11 -0.55 8.46 7.97 2elsA12 SER 6 HA -0.02 0.12 0.55 -0.75 4.49 4.39 2elsA12 SER 6 HB2 -0.01 -0.00 0.10 -0.04 3.95 4.00 2elsA12 SER 6 HB3 -0.02 0.04 0.01 -0.04 3.93 3.92 2elsA12 GLY 7 H -0.03 0.03 0.13 -0.55 8.43 8.01 2elsA12 GLY 7 HA2 -0.04 -0.01 0.34 -0.51 4.01 3.79 2elsA12 GLY 7 HA3 -0.04 0.19 0.72 -0.51 4.01 4.38 2elsA12 LYS 8 H -0.05 -0.06 0.14 -0.55 8.42 7.89 2elsA12 LYS 8 HA -0.09 0.05 0.34 -0.75 4.32 3.86 2elsA12 LYS 8 HB2 -0.08 -0.02 0.14 -0.04 1.87 1.87 2elsA12 LYS 8 HB3 -0.07 -0.03 0.10 -0.04 1.79 1.74 2elsA12 LYS 8 HG2 -0.22 -0.05 -0.05 -0.04 1.46 1.10 2elsA12 LYS 8 HG3 -0.34 0.06 -0.31 -0.04 1.46 0.83 2elsA12 LYS 8 HD2 -0.30 0.08 0.02 -0.04 1.69 1.45 2elsA12 LYS 8 HD3 -0.15 0.01 0.10 -0.04 1.68 1.60 2elsA12 LYS 8 HE2 -0.15 -0.03 0.01 -0.04 2.99 2.77 2elsA12 LYS 8 HE3 -0.13 0.02 0.02 -0.04 2.99 2.86 2elsA12 ILE 9 H -0.13 0.13 0.21 -0.55 8.25 7.91 2elsA12 ILE 9 HA 0.02 0.27 0.96 -0.75 4.18 4.67 2elsA12 ILE 9 HB 0.03 -0.04 0.02 -0.04 1.89 1.86 2elsA12 ILE 9 HG12 -0.02 0.06 -0.02 -0.04 1.49 1.47 2elsA12 ILE 9 HG13 -0.06 -0.08 0.15 -0.04 1.21 1.17 2elsA12 ILE 9 HG23 -0.02 0.08 -0.16 -0.04 0.93 0.79 2elsA12 ILE 9 HD13 -0.01 -0.03 -0.17 -0.04 0.88 0.63 2elsA12 PHE 10 H 0.27 0.36 0.06 -0.55 8.34 8.47 2elsA12 PHE 10 HA 0.03 0.15 0.86 -0.75 4.62 4.90 2elsA12 PHE 10 HB2 0.04 -0.01 -0.04 -0.04 3.15 3.10 2elsA12 PHE 10 HB3 -0.00 0.04 -0.05 -0.04 3.06 3.00 2elsA12 PHE 10 HD2 -0.02 0.08 -0.21 -0.04 7.28 7.09 2elsA12 PHE 10 HE2 -0.02 0.02 -0.06 -0.04 7.38 7.28 2elsA12 PHE 10 HZ -0.01 0.01 -0.03 -0.04 7.32 7.26 2elsA12 THR 11 H 0.08 0.19 0.14 -0.55 8.28 8.15 2elsA12 THR 11 HA 0.19 0.17 0.67 -0.75 4.39 4.66 2elsA12 THR 11 HB 0.07 -0.02 -0.06 -0.04 4.32 4.27 2elsA12 THR 11 HG23 0.07 0.02 -0.19 -0.04 1.22 1.08 2elsA12 CYS 12 H 0.21 0.41 0.11 -0.55 8.50 8.69 2elsA12 CYS 12 HA 0.23 0.17 0.88 -0.75 4.58 5.10 2elsA12 CYS 12 HB2 0.41 0.21 0.09 -0.04 2.97 3.63 2elsA12 CYS 12 HB3 0.30 -0.36 0.29 -0.04 2.97 3.15 2elsA12 GLU 13 H 0.24 0.27 0.11 -0.55 8.60 8.67 2elsA12 GLU 13 HA 0.02 0.15 0.55 -0.75 4.29 4.25 2elsA12 GLU 13 HB2 -0.11 0.05 0.18 -0.04 2.09 2.17 2elsA12 GLU 13 HB3 0.01 0.02 0.07 -0.04 1.99 2.05 2elsA12 GLU 13 HG2 0.14 -0.03 0.06 -0.04 2.34 2.46 2elsA12 GLU 13 HG3 -0.56 0.04 -0.07 -0.04 2.34 1.70 2elsA12 TYR 14 H 0.23 -0.11 -0.85 -0.55 8.29 7.00 2elsA12 TYR 14 HA -0.16 0.29 0.92 -0.75 4.56 4.85 2elsA12 TYR 14 HB2 -0.72 -0.09 -0.01 -0.04 3.06 2.20 2elsA12 TYR 14 HB3 -1.56 0.10 -0.01 -0.04 2.98 1.47 2elsA12 TYR 14 HD2 -0.19 -0.10 -0.12 -0.04 7.15 6.69 2elsA12 TYR 14 HE2 -0.04 0.00 -0.06 -0.04 6.85 6.72 2elsA12 CYS 15 H 0.27 -0.12 0.09 -0.55 8.50 8.19 2elsA12 CYS 15 HA 0.18 0.28 0.79 -0.75 4.58 5.08 2elsA12 CYS 15 HB2 0.21 0.05 0.13 -0.04 2.97 3.32 2elsA12 CYS 15 HB3 0.48 0.09 -0.11 -0.04 2.97 3.39 2elsA12 ASN 16 H 0.13 0.09 0.14 -0.55 8.53 8.34 2elsA12 ASN 16 HA 0.08 0.11 0.38 -0.75 4.76 4.58 2elsA12 ASN 16 HB2 0.05 0.16 0.16 -0.04 2.88 3.20 2elsA12 ASN 16 HB3 0.04 -0.03 0.15 -0.04 2.79 2.91 2elsA12 ASN 16 HD21 0.04 0.03 -0.00 -0.04 7.03 7.05 2elsA12 ASN 16 HD22 0.02 0.04 -0.15 -0.04 7.74 7.62 2elsA12 LYS 17 H 0.17 -0.08 -0.12 -0.55 8.42 7.84 2elsA12 LYS 17 HA -0.03 0.22 0.87 -0.75 4.32 4.62 2elsA12 LYS 17 HB2 -0.03 0.10 -0.03 -0.04 1.87 1.86 2elsA12 LYS 17 HB3 0.07 -0.13 0.05 -0.04 1.79 1.74 2elsA12 LYS 17 HG2 -0.91 0.10 -0.29 -0.04 1.46 0.33 2elsA12 LYS 17 HG3 -0.36 0.01 0.07 -0.04 1.46 1.13 2elsA12 LYS 17 HD2 -0.39 -0.06 -0.05 -0.04 1.69 1.15 2elsA12 LYS 17 HD3 -0.76 -0.00 -0.05 -0.04 1.68 0.83 2elsA12 LYS 17 HE2 -0.23 0.02 0.01 -0.04 2.99 2.74 2elsA12 LYS 17 HE3 -0.11 0.02 -0.01 -0.04 2.99 2.85 2elsA12 VAL 18 H -0.13 0.18 0.19 -0.55 8.24 7.93 2elsA12 VAL 18 HA 0.23 0.28 0.93 -0.75 4.13 4.82 2elsA12 VAL 18 HB 0.03 0.06 -0.01 -0.04 2.12 2.16 2elsA12 VAL 18 HG13 0.05 -0.01 -0.20 -0.04 0.97 0.77 2elsA12 VAL 18 HG23 -0.06 0.01 0.04 -0.04 0.95 0.91 2elsA12 PHE 19 H 0.31 0.33 0.25 -0.55 8.34 8.68 2elsA12 PHE 19 HA 0.03 0.17 0.75 -0.75 4.62 4.82 2elsA12 PHE 19 HB2 0.06 0.06 0.01 -0.04 3.15 3.24 2elsA12 PHE 19 HB3 0.04 -0.20 0.15 -0.04 3.06 3.01 2elsA12 PHE 19 HD2 0.02 0.05 -0.23 -0.04 7.28 7.08 2elsA12 PHE 19 HE2 -0.08 0.04 -0.15 -0.04 7.38 7.15 2elsA12 PHE 19 HZ -0.89 -0.03 -0.08 -0.04 7.32 6.28 2elsA12 LYS 20 H 0.26 0.07 0.19 -0.55 8.42 8.38 2elsA12 LYS 20 HA 0.00 0.27 0.82 -0.75 4.32 4.65 2elsA12 LYS 20 HB2 0.33 -0.09 0.16 -0.04 1.87 2.23 2elsA12 LYS 20 HB3 -0.20 0.04 0.05 -0.04 1.79 1.64 2elsA12 LYS 20 HG2 0.07 -0.06 -0.05 -0.04 1.46 1.38 2elsA12 LYS 20 HG3 0.13 0.02 0.02 -0.04 1.46 1.59 2elsA12 LYS 20 HD2 -0.02 -0.00 0.01 -0.04 1.69 1.63 2elsA12 LYS 20 HD3 -0.01 0.08 -0.04 -0.04 1.68 1.67 2elsA12 LYS 20 HE2 0.01 0.01 -0.06 -0.04 2.99 2.91 2elsA12 LYS 20 HE3 0.03 -0.02 -0.02 -0.04 2.99 2.95 2elsA12 PHE 21 H 0.33 0.00 0.16 -0.55 8.34 8.28 2elsA12 PHE 21 HA -0.07 0.30 0.90 -0.75 4.62 5.00 2elsA12 PHE 21 HB2 -0.53 -0.08 0.05 -0.04 3.15 2.55 2elsA12 PHE 21 HB3 -0.74 -0.05 0.10 -0.04 3.06 2.33 2elsA12 PHE 21 HD2 0.08 -0.07 0.03 -0.04 7.28 7.29 2elsA12 PHE 21 HE2 0.07 0.04 -0.01 -0.04 7.38 7.43 2elsA12 PHE 21 HZ 0.06 0.04 -0.02 -0.04 7.32 7.36 2elsA12 LYS 22 H -0.31 0.21 0.13 -0.55 8.42 7.89 2elsA12 LYS 22 HA -1.64 0.14 0.40 -0.75 4.32 2.47 2elsA12 LYS 22 HB2 -1.06 0.10 0.10 -0.04 1.87 0.97 2elsA12 LYS 22 HB3 -0.33 -0.07 0.19 -0.04 1.79 1.54 2elsA12 LYS 22 HG2 -0.36 -0.02 -0.32 -0.04 1.46 0.73 2elsA12 LYS 22 HG3 -0.71 0.04 -0.02 -0.04 1.46 0.73 2elsA12 LYS 22 HD2 -0.02 0.04 -0.00 -0.04 1.69 1.67 2elsA12 LYS 22 HD3 -0.07 -0.02 0.01 -0.04 1.68 1.55 2elsA12 LYS 22 HE2 -0.07 0.00 -0.05 -0.04 2.99 2.84 2elsA12 LYS 22 HE3 0.01 0.04 -0.02 -0.04 2.99 2.98 2elsA12 HIS 23 H -0.35 0.15 0.03 -0.55 8.41 7.69 2elsA12 HIS 23 HA -0.13 0.08 0.32 -0.75 4.63 4.15 2elsA12 HIS 23 HB2 -0.07 0.09 -0.04 -0.04 3.26 3.20 2elsA12 HIS 23 HB3 -0.07 0.07 0.10 -0.04 3.20 3.25 2elsA12 HIS 23 HD2 -0.00 0.05 0.07 -0.04 6.97 7.04 2elsA12 HIS 23 HE1 -0.54 0.07 -0.01 -0.04 7.75 7.23 2elsA12 SER 24 H -0.54 -0.02 -0.60 -0.55 8.46 6.75 2elsA12 SER 24 HA 0.07 0.06 0.29 -0.75 4.49 4.16 2elsA12 SER 24 HB2 -0.01 0.19 0.08 -0.04 3.95 4.16 2elsA12 SER 24 HB3 0.25 0.06 -0.02 -0.04 3.93 4.18 2elsA12 LEU 25 H -0.42 0.39 -0.16 -0.55 8.37 7.63 2elsA12 LEU 25 HA -1.41 0.04 0.40 -0.75 4.35 2.64 2elsA12 LEU 25 HB2 -0.81 0.04 -0.00 -0.04 1.64 0.83 2elsA12 LEU 25 HB3 -0.41 0.12 0.16 -0.04 1.64 1.46 2elsA12 LEU 25 HG -0.18 -0.01 -0.38 -0.04 1.64 1.04 2elsA12 LEU 25 HD13 -0.13 -0.01 -0.09 -0.04 0.93 0.65 2elsA12 LEU 25 HD23 0.07 0.03 -0.16 -0.04 0.89 0.79 2elsA12 GLN 26 H -0.25 0.39 -0.06 -0.55 8.47 8.00 2elsA12 GLN 26 HA -0.11 0.01 0.33 -0.75 4.36 3.83 2elsA12 GLN 26 HB2 -0.08 0.06 0.12 -0.04 2.15 2.21 2elsA12 GLN 26 HB3 -0.07 0.02 -0.01 -0.04 2.02 1.92 2elsA12 GLN 26 HG2 -0.18 0.04 -0.07 -0.04 2.40 2.14 2elsA12 GLN 26 HG3 -0.08 -0.03 -0.05 -0.04 2.39 2.18 2elsA12 GLN 26 HE21 -0.10 -0.02 -0.05 -0.04 6.97 6.77 2elsA12 GLN 26 HE22 -0.01 0.02 -0.03 -0.04 7.69 7.63 2elsA12 ALA 27 H -0.08 0.69 -0.27 -0.55 8.40 8.19 2elsA12 ALA 27 HA -0.04 0.03 0.42 -0.75 4.34 3.99 2elsA12 ALA 27 HB3 0.00 0.01 0.04 -0.04 1.41 1.42 2elsA12 HIS 28 H -0.03 0.40 -0.18 -0.55 8.41 8.05 2elsA12 HIS 28 HA -0.01 0.02 0.47 -0.75 4.63 4.36 2elsA12 HIS 28 HB2 0.16 -0.02 0.12 -0.04 3.26 3.48 2elsA12 HIS 28 HB3 -0.26 0.15 0.28 -0.04 3.20 3.33 2elsA12 HIS 28 HD2 0.11 -0.03 -0.10 -0.04 6.97 6.91 2elsA12 HIS 28 HE1 -0.05 0.03 -0.08 -0.04 7.75 7.61 2elsA12 LEU 29 H -0.09 0.62 -0.06 -0.55 8.37 8.29 2elsA12 LEU 29 HA -0.27 -0.06 0.30 -0.75 4.35 3.57 2elsA12 LEU 29 HB2 -0.16 0.19 0.01 -0.04 1.64 1.63 2elsA12 LEU 29 HB3 -0.36 -0.06 0.06 -0.04 1.64 1.25 2elsA12 LEU 29 HG -0.13 0.25 -0.01 -0.04 1.64 1.71 2elsA12 LEU 29 HD13 -0.10 -0.03 -0.03 -0.04 0.93 0.73 2elsA12 LEU 29 HD23 -0.19 -0.03 -0.03 -0.04 0.89 0.60 2elsA12 ARG 30 H -0.14 0.26 -1.10 -0.55 8.46 6.93 2elsA12 ARG 30 HA -0.09 0.04 0.36 -0.75 4.34 3.91 2elsA12 ARG 30 HB2 -0.08 0.16 0.19 -0.04 1.90 2.13 2elsA12 ARG 30 HB3 -0.06 -0.09 0.03 -0.04 1.80 1.64 2elsA12 ARG 30 HG2 -0.05 -0.08 0.06 -0.04 1.67 1.56 2elsA12 ARG 30 HG3 -0.06 0.12 0.16 -0.04 1.67 1.84 2elsA12 ARG 30 HD2 -0.03 -0.07 0.05 -0.04 3.22 3.13 2elsA12 ARG 30 HD3 -0.03 -0.09 0.05 -0.04 3.22 3.11 2elsA12 ILE 31 H -0.23 0.60 -0.01 -0.55 8.25 8.05 2elsA12 ILE 31 HA -0.11 0.03 0.40 -0.75 4.18 3.75 2elsA12 ILE 31 HB -0.15 -0.04 0.07 -0.04 1.89 1.73 2elsA12 ILE 31 HG12 -0.54 0.18 0.08 -0.04 1.49 1.16 2elsA12 ILE 31 HG13 -0.67 0.02 -0.28 -0.04 1.21 0.24 2elsA12 ILE 31 HG23 -0.07 -0.02 0.06 -0.04 0.93 0.86 2elsA12 ILE 31 HD13 -0.14 -0.03 -0.07 -0.04 0.88 0.59 2elsA12 HIS 32 H -0.24 0.23 -0.56 -0.55 8.41 7.30 2elsA12 HIS 32 HA -0.06 0.05 0.53 -0.75 4.63 4.39 2elsA12 HIS 32 HB2 -0.40 0.11 0.18 -0.04 3.26 3.12 2elsA12 HIS 32 HB3 -0.15 -0.04 -0.04 -0.04 3.20 2.93 2elsA12 HIS 32 HD2 -0.32 -0.04 -0.12 -0.04 6.97 6.44 2elsA12 HIS 32 HE1 0.18 0.10 -0.27 -0.04 7.75 7.72 2elsA12 THR 33 H -0.05 0.55 -0.00 -0.55 8.28 8.24 2elsA12 THR 33 HA 0.03 0.09 0.93 -0.75 4.39 4.69 2elsA12 THR 33 HB 0.03 -0.06 -0.05 -0.04 4.32 4.20 2elsA12 THR 33 HG23 -0.05 0.00 -0.01 -0.04 1.22 1.12 2elsA12 ASN 34 H 0.01 0.07 0.09 -0.55 8.53 8.16 2elsA12 ASN 34 HA -0.01 -0.01 0.36 -0.75 4.76 4.35 2elsA12 ASN 34 HB2 -0.00 0.08 0.01 -0.04 2.88 2.93 2elsA12 ASN 34 HB3 0.00 -0.01 0.13 -0.04 2.79 2.87 2elsA12 ASN 34 HD21 0.01 0.04 0.11 -0.04 7.03 7.16 2elsA12 ASN 34 HD22 0.02 -0.02 0.06 -0.04 7.74 7.76 2elsA12 GLU 35 H -0.02 0.04 0.21 -0.55 8.60 8.29 2elsA12 GLU 35 HA -0.02 0.11 0.51 -0.75 4.29 4.14 2elsA12 GLU 35 HB2 -0.03 0.10 0.15 -0.04 2.09 2.27 2elsA12 GLU 35 HB3 -0.02 -0.05 0.06 -0.04 1.99 1.94 2elsA12 GLU 35 HG2 -0.02 0.03 -0.02 -0.04 2.34 2.30 2elsA12 GLU 35 HG3 -0.02 -0.02 0.13 -0.04 2.34 2.38 2elsA12 LYS 36 H -0.01 0.14 0.08 -0.55 8.42 8.07 2elsA12 LYS 36 HA -0.01 0.22 0.49 -0.75 4.32 4.27 2elsA12 LYS 36 HB2 -0.01 0.03 0.05 -0.04 1.87 1.91 2elsA12 LYS 36 HB3 -0.01 -0.01 0.09 -0.04 1.79 1.81 2elsA12 LYS 36 HG2 -0.01 -0.02 0.02 -0.04 1.46 1.42 2elsA12 LYS 36 HG3 -0.01 0.01 0.05 -0.04 1.46 1.47 2elsA12 LYS 36 HD2 -0.00 0.00 -0.02 -0.04 1.69 1.63 2elsA12 LYS 36 HD3 -0.00 -0.02 -0.00 -0.04 1.68 1.61 2elsA12 LYS 36 HE2 -0.00 -0.02 -0.03 -0.04 2.99 2.89 2elsA12 LYS 36 HE3 -0.00 0.01 0.01 -0.04 2.99 2.96