============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. TYR 13 0.840 3.605 -8.272 -2.390 -99.200 -91.000 PHE 22 1.000 4.606 -1.268 1.394 -99.200 -91.000 HIS 31 0.900 2.871 3.610 1.830 -99.200 -91.000 HIS 35 0.900 0.922 7.537 -1.390 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2emvA4 GLY 1 HA2 -0.00 -0.10 0.20 -0.51 4.01 3.60 2emvA4 GLY 1 HA3 -0.00 -0.03 0.12 -0.51 4.01 3.59 2emvA4 SER 2 H -0.00 0.15 0.02 -0.55 8.46 8.08 2emvA4 SER 2 HA -0.00 0.11 0.67 -0.75 4.49 4.51 2emvA4 SER 2 HB2 -0.00 0.12 -0.22 -0.04 3.95 3.82 2emvA4 SER 2 HB3 -0.00 -0.06 0.01 -0.04 3.93 3.84 2emvA4 SER 3 H -0.00 0.18 0.05 -0.55 8.46 8.15 2emvA4 SER 3 HA -0.00 -0.01 0.50 -0.75 4.49 4.22 2emvA4 SER 3 HB2 -0.00 0.02 0.19 -0.04 3.95 4.12 2emvA4 SER 3 HB3 -0.00 0.05 -0.01 -0.04 3.93 3.93 2emvA4 GLY 4 H -0.00 0.14 0.21 -0.55 8.43 8.23 2emvA4 GLY 4 HA2 -0.00 0.11 0.29 -0.51 4.01 3.90 2emvA4 GLY 4 HA3 -0.00 -0.11 0.42 -0.51 4.01 3.81 2emvA4 SER 5 H -0.00 0.00 0.14 -0.55 8.46 8.05 2emvA4 SER 5 HA -0.00 0.30 0.81 -0.75 4.49 4.84 2emvA4 SER 5 HB2 -0.00 -0.09 0.13 -0.04 3.95 3.95 2emvA4 SER 5 HB3 -0.00 0.03 -0.03 -0.04 3.93 3.89 2emvA4 SER 6 H -0.00 -0.02 0.10 -0.55 8.46 7.99 2emvA4 SER 6 HA -0.01 0.00 0.31 -0.75 4.49 4.04 2emvA4 SER 6 HB2 -0.00 -0.06 -0.24 -0.04 3.95 3.60 2emvA4 SER 6 HB3 -0.01 0.22 0.07 -0.04 3.93 4.18 2emvA4 GLY 7 H -0.01 0.01 -0.27 -0.55 8.43 7.62 2emvA4 GLY 7 HA2 -0.01 0.24 0.81 -0.51 4.01 4.54 2emvA4 GLY 7 HA3 -0.01 0.05 0.24 -0.51 4.01 3.78 2emvA4 THR 8 H -0.01 0.20 -0.23 -0.55 8.28 7.69 2emvA4 THR 8 HA -0.01 0.18 0.96 -0.75 4.39 4.77 2emvA4 THR 8 HB -0.01 0.14 -0.01 -0.04 4.32 4.40 2emvA4 THR 8 HG23 -0.00 -0.03 -0.21 -0.04 1.22 0.94 2emvA4 ARG 9 H -0.01 0.16 0.06 -0.55 8.46 8.11 2emvA4 ARG 9 HA -0.02 -0.04 0.35 -0.75 4.34 3.88 2emvA4 ARG 9 HB2 -0.01 0.09 0.06 -0.04 1.90 1.99 2emvA4 ARG 9 HB3 -0.02 -0.01 -0.05 -0.04 1.80 1.67 2emvA4 ARG 9 HG2 -0.03 -0.01 -0.01 -0.04 1.67 1.57 2emvA4 ARG 9 HG3 -0.04 0.08 -0.03 -0.04 1.67 1.64 2emvA4 ARG 9 HD2 -0.10 -0.04 0.01 -0.04 3.22 3.05 2emvA4 ARG 9 HD3 -0.06 -0.06 0.02 -0.04 3.22 3.09 2emvA4 GLU 10 H -0.01 -0.06 0.19 -0.55 8.60 8.17 2emvA4 GLU 10 HA -0.00 0.25 0.88 -0.75 4.29 4.66 2emvA4 GLU 10 HB2 -0.00 0.00 0.02 -0.04 2.09 2.07 2emvA4 GLU 10 HB3 -0.01 0.07 0.00 -0.04 1.99 2.01 2emvA4 GLU 10 HG2 -0.01 -0.04 0.10 -0.04 2.34 2.35 2emvA4 GLU 10 HG3 0.00 -0.00 -0.06 -0.04 2.34 2.24 2emvA4 LYS 11 H -0.00 -0.15 0.08 -0.55 8.42 7.80 2emvA4 LYS 11 HA 0.04 0.02 0.30 -0.75 4.32 3.93 2emvA4 LYS 11 HB2 0.00 -0.09 -0.03 -0.04 1.87 1.71 2emvA4 LYS 11 HB3 0.11 0.22 -0.11 -0.04 1.79 1.97 2emvA4 LYS 11 HG2 0.04 -0.23 -0.50 -0.04 1.46 0.72 2emvA4 LYS 11 HG3 0.05 0.04 -0.14 -0.04 1.46 1.37 2emvA4 LYS 11 HD2 -0.01 -0.00 0.01 -0.04 1.69 1.65 2emvA4 LYS 11 HD3 -0.05 -0.02 -0.05 -0.04 1.68 1.52 2emvA4 LYS 11 HE2 -0.06 0.04 -0.03 -0.04 2.99 2.89 2emvA4 LYS 11 HE3 -0.05 -0.07 -0.08 -0.04 2.99 2.75 2emvA4 PRO 12 HA -0.05 0.14 0.49 -0.51 4.44 4.51 2emvA4 PRO 12 HB2 -0.37 -0.03 0.03 -0.04 2.28 1.86 2emvA4 PRO 12 HB3 -0.10 0.03 0.15 -0.04 2.02 2.05 2emvA4 PRO 12 HG2 0.08 -0.06 0.21 -0.04 2.03 2.22 2emvA4 PRO 12 HG3 0.01 0.03 0.19 -0.04 2.03 2.22 2emvA4 PRO 12 HD2 0.13 0.12 0.34 -0.04 3.68 4.23 2emvA4 PRO 12 HD3 0.04 0.09 0.22 -0.04 3.65 3.96 2emvA4 TYR 13 H 0.18 0.28 0.06 -0.55 8.29 8.26 2emvA4 TYR 13 HA 0.06 0.07 0.47 -0.75 4.56 4.40 2emvA4 TYR 13 HB2 0.19 -0.03 -0.13 -0.04 3.06 3.06 2emvA4 TYR 13 HB3 0.07 -0.02 -0.13 -0.04 2.98 2.85 2emvA4 TYR 13 HD2 0.04 0.15 -0.28 -0.04 7.15 7.02 2emvA4 TYR 13 HE2 0.02 0.18 0.10 -0.04 6.85 7.10 2emvA4 GLU 14 H 0.17 0.17 0.16 -0.55 8.60 8.55 2emvA4 GLU 14 HA 0.25 0.30 0.83 -0.75 4.29 4.91 2emvA4 GLU 14 HB2 0.07 -0.03 -0.03 -0.04 2.09 2.06 2emvA4 GLU 14 HB3 0.08 -0.01 -0.13 -0.04 1.99 1.88 2emvA4 GLU 14 HG2 0.06 0.22 0.01 -0.04 2.34 2.59 2emvA4 GLU 14 HG3 0.08 0.04 -0.19 -0.04 2.34 2.23 2emvA4 CYS 15 H 0.24 0.51 -0.12 -0.55 8.50 8.59 2emvA4 CYS 15 HA 0.13 0.11 0.55 -0.75 4.58 4.62 2emvA4 CYS 15 HB2 0.49 0.12 0.02 -0.04 2.97 3.57 2emvA4 CYS 15 HB3 0.23 -0.42 0.26 -0.04 2.97 3.00 2emvA4 SER 16 H 0.02 0.20 0.14 -0.55 8.46 8.28 2emvA4 SER 16 HA 0.01 0.20 0.45 -0.75 4.49 4.40 2emvA4 SER 16 HB2 0.01 0.03 0.09 -0.04 3.95 4.03 2emvA4 SER 16 HB3 -0.02 -0.01 0.07 -0.04 3.93 3.93 2emvA4 GLU 17 H -0.05 -0.22 -0.86 -0.55 8.60 6.92 2emvA4 GLU 17 HA -0.16 0.29 0.90 -0.75 4.29 4.57 2emvA4 GLU 17 HB2 -1.01 -0.11 0.02 -0.04 2.09 0.95 2emvA4 GLU 17 HB3 -0.91 0.10 0.00 -0.04 1.99 1.14 2emvA4 GLU 17 HG2 -0.20 -0.18 -0.34 -0.04 2.34 1.59 2emvA4 GLU 17 HG3 -0.43 0.00 -0.05 -0.04 2.34 1.83 2emvA4 CYS 18 H 0.01 -0.25 0.06 -0.55 8.50 7.77 2emvA4 CYS 18 HA 0.05 0.31 0.94 -0.75 4.58 5.12 2emvA4 CYS 18 HB2 0.13 0.07 0.03 -0.04 2.97 3.16 2emvA4 CYS 18 HB3 0.26 0.08 -0.05 -0.04 2.97 3.21 2emvA4 GLY 19 H 0.10 -0.24 0.25 -0.55 8.43 7.99 2emvA4 GLY 19 HA2 0.05 0.17 0.36 -0.51 4.01 4.09 2emvA4 GLY 19 HA3 0.04 0.24 0.94 -0.51 4.01 4.73 2emvA4 LYS 20 H 0.13 -0.18 0.16 -0.55 8.42 7.98 2emvA4 LYS 20 HA -0.06 0.13 0.34 -0.75 4.32 3.97 2emvA4 LYS 20 HB2 0.00 0.01 0.14 -0.04 1.87 1.98 2emvA4 LYS 20 HB3 0.19 -0.07 0.01 -0.04 1.79 1.87 2emvA4 LYS 20 HG2 -0.94 0.15 0.10 -0.04 1.46 0.73 2emvA4 LYS 20 HG3 -0.31 0.04 0.16 -0.04 1.46 1.31 2emvA4 LYS 20 HD2 -0.33 0.01 0.03 -0.04 1.69 1.36 2emvA4 LYS 20 HD3 -0.88 -0.02 0.01 -0.04 1.68 0.75 2emvA4 LYS 20 HE2 -0.32 0.01 0.05 -0.04 2.99 2.68 2emvA4 LYS 20 HE3 -0.25 0.02 0.02 -0.04 2.99 2.74 2emvA4 ALA 21 H -0.39 0.17 0.21 -0.55 8.40 7.84 2emvA4 ALA 21 HA 0.11 0.44 0.97 -0.75 4.34 5.11 2emvA4 ALA 21 HB3 -0.05 0.03 -0.05 -0.04 1.41 1.29 2emvA4 PHE 22 H 0.28 0.84 0.15 -0.55 8.34 9.07 2emvA4 PHE 22 HA 0.02 0.14 0.71 -0.75 4.62 4.74 2emvA4 PHE 22 HB2 0.05 -0.04 -0.19 -0.04 3.15 2.93 2emvA4 PHE 22 HB3 -0.03 -0.09 -0.00 -0.04 3.06 2.90 2emvA4 PHE 22 HD2 0.02 0.00 -0.49 -0.04 7.28 6.78 2emvA4 PHE 22 HE2 -0.00 -0.03 -0.19 -0.04 7.38 7.12 2emvA4 PHE 22 HZ -0.43 -0.01 -0.05 -0.04 7.32 6.80 2emvA4 ILE 23 H 0.15 0.16 0.16 -0.55 8.25 8.17 2emvA4 ILE 23 HA 0.18 0.15 0.65 -0.75 4.18 4.40 2emvA4 ILE 23 HB 0.07 -0.04 0.13 -0.04 1.89 2.02 2emvA4 ILE 23 HG12 0.04 0.06 0.04 -0.04 1.49 1.60 2emvA4 ILE 23 HG13 0.05 -0.01 -0.00 -0.04 1.21 1.21 2emvA4 ILE 23 HG23 0.08 0.02 0.01 -0.04 0.93 0.99 2emvA4 ILE 23 HD13 0.03 0.01 0.07 -0.04 0.88 0.95 2emvA4 ARG 24 H 0.04 0.07 0.07 -0.55 8.46 8.09 2emvA4 ARG 24 HA -0.08 0.29 0.94 -0.75 4.34 4.73 2emvA4 ARG 24 HB2 -0.08 -0.06 0.05 -0.04 1.90 1.76 2emvA4 ARG 24 HB3 -0.10 -0.00 0.07 -0.04 1.80 1.72 2emvA4 ARG 24 HG2 0.04 -0.10 -0.34 -0.04 1.67 1.24 2emvA4 ARG 24 HG3 0.01 0.06 -0.04 -0.04 1.67 1.66 2emvA4 ARG 24 HD2 0.05 -0.03 0.04 -0.04 3.22 3.23 2emvA4 ARG 24 HD3 0.14 0.20 0.01 -0.04 3.22 3.53 2emvA4 ASN 25 H -1.14 0.28 0.13 -0.55 8.53 7.25 2emvA4 ASN 25 HA -1.03 0.08 0.34 -0.75 4.76 3.39 2emvA4 ASN 25 HB2 -0.19 0.08 0.17 -0.04 2.88 2.90 2emvA4 ASN 25 HB3 -0.19 -0.01 0.11 -0.04 2.79 2.66 2emvA4 ASN 25 HD21 0.10 0.05 0.00 -0.04 7.03 7.15 2emvA4 ASN 25 HD22 0.22 0.04 0.03 -0.04 7.74 7.99 2emvA4 SER 26 H -0.22 0.15 -0.10 -0.55 8.46 7.74 2emvA4 SER 26 HA -0.12 0.07 0.31 -0.75 4.49 3.99 2emvA4 SER 26 HB2 -0.08 0.02 0.09 -0.04 3.95 3.93 2emvA4 SER 26 HB3 -0.08 0.01 -0.05 -0.04 3.93 3.77 2emvA4 GLN 27 H -0.18 0.12 -0.66 -0.55 8.47 7.20 2emvA4 GLN 27 HA -0.02 0.08 0.42 -0.75 4.36 4.10 2emvA4 GLN 27 HB2 0.07 0.08 0.16 -0.04 2.15 2.42 2emvA4 GLN 27 HB3 0.23 0.03 0.07 -0.04 2.02 2.31 2emvA4 GLN 27 HG2 -0.04 -0.08 0.01 -0.04 2.40 2.25 2emvA4 GLN 27 HG3 0.03 -0.21 0.12 -0.04 2.39 2.29 2emvA4 GLN 27 HE21 0.03 -0.06 0.03 -0.04 6.97 6.94 2emvA4 GLN 27 HE22 0.03 0.07 0.02 -0.04 7.69 7.76 2emvA4 LEU 28 H -0.42 0.37 -0.00 -0.55 8.37 7.77 2emvA4 LEU 28 HA -2.88 0.04 0.31 -0.75 4.35 1.06 2emvA4 LEU 28 HB2 -0.67 -0.03 -0.16 -0.04 1.64 0.75 2emvA4 LEU 28 HB3 -0.40 0.08 0.13 -0.04 1.64 1.41 2emvA4 LEU 28 HG -0.24 0.02 -0.38 -0.04 1.64 0.99 2emvA4 LEU 28 HD13 -0.33 -0.02 -0.30 -0.04 0.93 0.23 2emvA4 LEU 28 HD23 0.06 0.05 -0.18 -0.04 0.89 0.78 2emvA4 ILE 29 H -0.28 0.53 -0.05 -0.55 8.25 7.90 2emvA4 ILE 29 HA -0.12 -0.00 0.31 -0.75 4.18 3.61 2emvA4 ILE 29 HB -0.11 0.08 0.05 -0.04 1.89 1.87 2emvA4 ILE 29 HG12 -0.07 0.02 -0.02 -0.04 1.49 1.38 2emvA4 ILE 29 HG13 -0.14 0.00 -0.03 -0.04 1.21 1.00 2emvA4 ILE 29 HG23 -0.05 0.01 -0.14 -0.04 0.93 0.70 2emvA4 ILE 29 HD13 -0.08 -0.02 -0.13 -0.04 0.88 0.61 2emvA4 VAL 30 H -0.12 0.43 -0.32 -0.55 8.24 7.68 2emvA4 VAL 30 HA -0.03 0.00 0.35 -0.75 4.13 3.70 2emvA4 VAL 30 HB 0.01 0.19 0.12 -0.04 2.12 2.39 2emvA4 VAL 30 HG13 0.03 -0.02 -0.02 -0.04 0.97 0.92 2emvA4 VAL 30 HG23 -0.03 -0.02 0.09 -0.04 0.95 0.94 2emvA4 HIS 31 H -0.04 0.43 -0.34 -0.55 8.41 7.92 2emvA4 HIS 31 HA 0.06 0.05 0.52 -0.75 4.63 4.51 2emvA4 HIS 31 HB2 0.35 0.00 0.11 -0.04 3.26 3.68 2emvA4 HIS 31 HB3 -0.11 0.15 0.18 -0.04 3.20 3.38 2emvA4 HIS 31 HD2 0.12 0.04 0.06 -0.04 6.97 7.14 2emvA4 HIS 31 HE1 0.35 -0.08 -0.02 -0.04 7.75 7.95 2emvA4 GLN 32 H -0.05 0.50 -0.03 -0.55 8.47 8.35 2emvA4 GLN 32 HA -0.00 -0.06 0.38 -0.75 4.36 3.92 2emvA4 GLN 32 HB2 -0.05 0.20 0.14 -0.04 2.15 2.39 2emvA4 GLN 32 HB3 -0.02 -0.03 0.02 -0.04 2.02 1.95 2emvA4 GLN 32 HG2 0.00 -0.12 -0.01 -0.04 2.40 2.23 2emvA4 GLN 32 HG3 -0.08 0.09 -0.17 -0.04 2.39 2.19 2emvA4 GLN 32 HE21 -0.02 -0.15 -0.00 -0.04 6.97 6.76 2emvA4 GLN 32 HE22 -0.02 0.06 -0.01 -0.04 7.69 7.68 2emvA4 ARG 33 H -0.04 0.43 -0.43 -0.55 8.46 7.86 2emvA4 ARG 33 HA -0.02 -0.01 0.34 -0.75 4.34 3.89 2emvA4 ARG 33 HB2 -0.03 0.19 0.10 -0.04 1.90 2.12 2emvA4 ARG 33 HB3 -0.02 -0.03 0.04 -0.04 1.80 1.75 2emvA4 ARG 33 HG2 -0.03 -0.08 -0.00 -0.04 1.67 1.52 2emvA4 ARG 33 HG3 -0.03 0.09 0.07 -0.04 1.67 1.76 2emvA4 ARG 33 HD2 -0.02 -0.08 -0.02 -0.04 3.22 3.06 2emvA4 ARG 33 HD3 -0.01 0.03 0.03 -0.04 3.22 3.22 2emvA4 THR 34 H -0.10 0.34 -0.33 -0.55 8.28 7.64 2emvA4 THR 34 HA -0.07 0.06 0.39 -0.75 4.39 4.01 2emvA4 THR 34 HB -0.14 -0.04 0.04 -0.04 4.32 4.14 2emvA4 THR 34 HG23 -0.04 -0.01 0.09 -0.04 1.22 1.22 2emvA4 HIS 35 H -0.09 0.20 -0.23 -0.55 8.41 7.74 2emvA4 HIS 35 HA -0.06 0.03 0.39 -0.75 4.63 4.23 2emvA4 HIS 35 HB2 -0.11 0.10 0.18 -0.04 3.26 3.39 2emvA4 HIS 35 HB3 -0.05 -0.03 -0.04 -0.04 3.20 3.04 2emvA4 HIS 35 HD2 -0.32 -0.00 -0.07 -0.04 6.97 6.54 2emvA4 HIS 35 HE1 0.04 0.06 -0.11 -0.04 7.75 7.69 2emvA4 SER 36 H 0.03 0.44 -0.19 -0.55 8.46 8.19 2emvA4 SER 36 HA 0.02 -0.06 0.37 -0.75 4.49 4.06 2emvA4 SER 36 HB2 0.00 0.01 0.09 -0.04 3.95 4.00 2emvA4 SER 36 HB3 -0.01 0.07 0.19 -0.04 3.93 4.14 2emvA4 GLY 37 H 0.01 0.17 0.22 -0.55 8.43 8.29 2emvA4 GLY 37 HA2 -0.00 0.20 0.77 -0.51 4.01 4.47 2emvA4 GLY 37 HA3 0.00 0.03 0.39 -0.51 4.01 3.92 2emvA4 GLU 38 H -0.00 0.34 -0.21 -0.55 8.60 8.18 2emvA4 GLU 38 HA -0.00 0.16 0.60 -0.75 4.29 4.29 2emvA4 GLU 38 HB2 -0.00 -0.01 -0.00 -0.04 2.09 2.03 2emvA4 GLU 38 HB3 -0.00 0.01 0.19 -0.04 1.99 2.15 2emvA4 GLU 38 HG2 -0.00 -0.01 -0.09 -0.04 2.34 2.20 2emvA4 GLU 38 HG3 -0.00 0.01 -0.03 -0.04 2.34 2.27 2emvA4 SER 39 H -0.00 0.47 -0.11 -0.55 8.46 8.27 2emvA4 SER 39 HA -0.00 0.13 0.91 -0.75 4.49 4.77 2emvA4 SER 39 HB2 -0.00 0.05 0.07 -0.04 3.95 4.03 2emvA4 SER 39 HB3 -0.00 -0.02 0.08 -0.04 3.93 3.95 2emvA4 GLY 40 H -0.00 0.14 -0.12 -0.55 8.43 7.90 2emvA4 GLY 40 HA2 -0.00 0.01 0.36 -0.51 4.01 3.87 2emvA4 GLY 40 HA3 -0.00 0.12 0.41 -0.51 4.01 4.02 2emvA4 PRO 41 HA 0.00 0.08 0.41 -0.51 4.44 4.41 2emvA4 PRO 41 HB2 0.00 0.02 0.02 -0.04 2.28 2.28 2emvA4 PRO 41 HB3 -0.00 0.00 0.11 -0.04 2.02 2.09 2emvA4 PRO 41 HG2 -0.00 0.05 0.04 -0.04 2.03 2.08 2emvA4 PRO 41 HG3 -0.00 0.02 0.07 -0.04 2.03 2.08 2emvA4 PRO 41 HD2 -0.00 0.14 0.25 -0.04 3.68 4.02 2emvA4 PRO 41 HD3 -0.00 0.09 0.17 -0.04 3.65 3.87 2emvA4 SER 42 H 0.00 0.17 -0.27 -0.55 8.46 7.82 2emvA4 SER 42 HA 0.00 0.12 0.45 -0.75 4.49 4.31 2emvA4 SER 42 HB2 0.00 -0.03 0.04 -0.04 3.95 3.92 2emvA4 SER 42 HB3 0.00 0.12 -0.27 -0.04 3.93 3.74 2emvA4 SER 43 H 0.00 0.19 0.08 -0.55 8.46 8.18 2emvA4 SER 43 HA 0.00 0.17 0.96 -0.75 4.49 4.87 2emvA4 SER 43 HB2 0.00 -0.02 0.13 -0.04 3.95 4.02 2emvA4 SER 43 HB3 0.00 -0.01 0.01 -0.04 3.93 3.89 2emvA4 GLY 44 H 0.00 0.28 -0.01 -0.55 8.43 8.16 2emvA4 GLY 44 HA2 0.00 0.07 0.15 -0.51 4.01 3.72 2emvA4 GLY 44 HA3 0.00 0.19 0.46 -0.51 4.01 4.15