============================================================================= 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 -4.910 -6.215 4.434 -99.200 -91.000 PHE 22 1.000 1.182 -1.983 -0.046 -99.200 -91.000 HIS 31 0.900 3.701 1.624 0.406 -99.200 -91.000 HIS 35 0.900 3.712 7.064 -0.039 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2eofA16 GLY 1 HA2 0.00 -0.08 0.19 -0.51 4.01 3.61 2eofA16 GLY 1 HA3 0.00 -0.01 0.11 -0.51 4.01 3.60 2eofA16 SER 2 H 0.00 0.05 0.08 -0.55 8.46 8.05 2eofA16 SER 2 HA 0.00 0.10 0.60 -0.75 4.49 4.44 2eofA16 SER 2 HB2 0.00 -0.04 0.15 -0.04 3.95 4.02 2eofA16 SER 2 HB3 0.00 0.02 -0.03 -0.04 3.93 3.88 2eofA16 SER 3 H 0.00 0.24 0.25 -0.55 8.46 8.41 2eofA16 SER 3 HA 0.00 0.13 0.68 -0.75 4.49 4.55 2eofA16 SER 3 HB2 0.00 0.09 -0.30 -0.04 3.95 3.70 2eofA16 SER 3 HB3 0.00 -0.00 -0.05 -0.04 3.93 3.84 2eofA16 GLY 4 H 0.00 0.23 0.18 -0.55 8.43 8.29 2eofA16 GLY 4 HA2 0.00 0.03 0.30 -0.51 4.01 3.83 2eofA16 GLY 4 HA3 0.00 0.19 0.63 -0.51 4.01 4.32 2eofA16 SER 5 H -0.00 0.17 0.12 -0.55 8.46 8.21 2eofA16 SER 5 HA -0.00 0.07 0.62 -0.75 4.49 4.43 2eofA16 SER 5 HB2 -0.00 0.02 0.16 -0.04 3.95 4.09 2eofA16 SER 5 HB3 -0.00 0.04 -0.03 -0.04 3.93 3.89 2eofA16 SER 6 H -0.00 0.18 0.16 -0.55 8.46 8.25 2eofA16 SER 6 HA -0.00 0.09 0.48 -0.75 4.49 4.31 2eofA16 SER 6 HB2 -0.00 -0.01 0.22 -0.04 3.95 4.11 2eofA16 SER 6 HB3 -0.00 -0.01 0.12 -0.04 3.93 4.00 2eofA16 GLY 7 H -0.00 0.47 0.19 -0.55 8.43 8.54 2eofA16 GLY 7 HA2 -0.00 0.05 0.62 -0.51 4.01 4.16 2eofA16 GLY 7 HA3 -0.00 0.03 0.17 -0.51 4.01 3.70 2eofA16 THR 8 H -0.00 0.11 0.11 -0.55 8.28 7.95 2eofA16 THR 8 HA -0.00 0.06 0.50 -0.75 4.39 4.19 2eofA16 THR 8 HB -0.00 0.00 0.10 -0.04 4.32 4.37 2eofA16 THR 8 HG23 -0.00 -0.01 0.08 -0.04 1.22 1.25 2eofA16 GLY 9 H -0.00 0.21 0.21 -0.55 8.43 8.30 2eofA16 GLY 9 HA2 -0.00 0.09 0.72 -0.51 4.01 4.31 2eofA16 GLY 9 HA3 -0.00 0.06 0.27 -0.51 4.01 3.82 2eofA16 GLU 10 H -0.00 0.25 0.14 -0.55 8.60 8.43 2eofA16 GLU 10 HA -0.01 0.16 0.78 -0.75 4.29 4.46 2eofA16 GLU 10 HB2 -0.02 0.03 0.01 -0.04 2.09 2.07 2eofA16 GLU 10 HB3 -0.01 0.02 -0.21 -0.04 1.99 1.75 2eofA16 GLU 10 HG2 -0.01 0.01 -0.07 -0.04 2.34 2.22 2eofA16 GLU 10 HG3 -0.01 -0.04 0.05 -0.04 2.34 2.29 2eofA16 LYS 11 H -0.01 0.27 0.13 -0.55 8.42 8.25 2eofA16 LYS 11 HA -0.04 0.21 0.81 -0.75 4.32 4.53 2eofA16 LYS 11 HB2 0.04 0.00 0.03 -0.04 1.87 1.90 2eofA16 LYS 11 HB3 0.05 0.00 0.11 -0.04 1.79 1.92 2eofA16 LYS 11 HG2 0.01 -0.04 -0.57 -0.04 1.46 0.82 2eofA16 LYS 11 HG3 0.04 -0.03 -0.10 -0.04 1.46 1.32 2eofA16 LYS 11 HD2 0.01 0.04 0.23 -0.04 1.69 1.93 2eofA16 LYS 11 HD3 0.03 -0.04 0.03 -0.04 1.68 1.66 2eofA16 LYS 11 HE2 0.10 -0.05 -0.08 -0.04 2.99 2.92 2eofA16 LYS 11 HE3 0.16 0.02 0.16 -0.04 2.99 3.29 2eofA16 PRO 12 HA -0.21 0.10 0.41 -0.51 4.44 4.23 2eofA16 PRO 12 HB2 -0.78 -0.01 0.03 -0.04 2.28 1.49 2eofA16 PRO 12 HB3 -0.30 0.03 0.11 -0.04 2.02 1.82 2eofA16 PRO 12 HG2 -1.45 0.03 0.01 -0.04 2.03 0.59 2eofA16 PRO 12 HG3 -0.34 0.05 0.08 -0.04 2.03 1.77 2eofA16 PRO 12 HD2 -0.14 0.17 0.26 -0.04 3.68 3.92 2eofA16 PRO 12 HD3 -0.15 0.16 0.17 -0.04 3.65 3.78 2eofA16 TYR 13 H -0.15 0.11 -0.50 -0.55 8.29 7.19 2eofA16 TYR 13 HA 0.02 0.18 0.91 -0.75 4.56 4.91 2eofA16 TYR 13 HB2 0.10 -0.02 -0.03 -0.04 3.06 3.07 2eofA16 TYR 13 HB3 0.00 -0.03 -0.07 -0.04 2.98 2.84 2eofA16 TYR 13 HD2 0.03 0.19 -0.21 -0.04 7.15 7.12 2eofA16 TYR 13 HE2 0.02 0.13 -0.01 -0.04 6.85 6.94 2eofA16 GLU 14 H 0.11 0.26 0.07 -0.55 8.60 8.50 2eofA16 GLU 14 HA 0.20 0.25 0.62 -0.75 4.29 4.60 2eofA16 GLU 14 HB2 0.06 -0.01 -0.10 -0.04 2.09 2.00 2eofA16 GLU 14 HB3 0.08 0.10 -0.18 -0.04 1.99 1.94 2eofA16 GLU 14 HG2 0.08 -0.03 -0.23 -0.04 2.34 2.12 2eofA16 GLU 14 HG3 0.09 0.11 -0.43 -0.04 2.34 2.06 2eofA16 CYS 15 H 0.20 0.50 0.10 -0.55 8.50 8.75 2eofA16 CYS 15 HA 0.10 0.11 0.43 -0.75 4.58 4.47 2eofA16 CYS 15 HB2 0.29 0.21 0.17 -0.04 2.97 3.61 2eofA16 CYS 15 HB3 0.24 -0.30 0.07 -0.04 2.97 2.94 2eofA16 ASN 16 H 0.09 -0.00 0.21 -0.55 8.53 8.29 2eofA16 ASN 16 HA 0.03 0.32 0.91 -0.75 4.76 5.28 2eofA16 ASN 16 HB2 0.02 0.08 0.02 -0.04 2.88 2.96 2eofA16 ASN 16 HB3 0.01 -0.08 0.15 -0.04 2.79 2.83 2eofA16 ASN 16 HD21 0.01 0.04 0.06 -0.04 7.03 7.09 2eofA16 ASN 16 HD22 -0.00 0.01 -0.02 -0.04 7.74 7.69 2eofA16 GLU 17 H -0.04 -0.03 0.19 -0.55 8.60 8.17 2eofA16 GLU 17 HA -0.10 0.20 0.51 -0.75 4.29 4.14 2eofA16 GLU 17 HB2 -0.84 -0.12 0.20 -0.04 2.09 1.28 2eofA16 GLU 17 HB3 -0.48 0.11 0.02 -0.04 1.99 1.59 2eofA16 GLU 17 HG2 -0.13 -0.07 0.05 -0.04 2.34 2.15 2eofA16 GLU 17 HG3 -0.27 0.04 0.05 -0.04 2.34 2.13 2eofA16 CYS 18 H 0.05 -0.07 0.03 -0.55 8.50 7.95 2eofA16 CYS 18 HA 0.07 0.26 0.62 -0.75 4.58 4.78 2eofA16 CYS 18 HB2 0.21 0.08 0.03 -0.04 2.97 3.25 2eofA16 CYS 18 HB3 0.44 0.03 0.03 -0.04 2.97 3.42 2eofA16 GLN 19 H 0.11 -0.21 -0.56 -0.55 8.47 7.26 2eofA16 GLN 19 HA 0.09 0.27 -0.06 -0.75 4.36 3.90 2eofA16 GLN 19 HB2 0.04 0.17 -0.01 -0.04 2.15 2.32 2eofA16 GLN 19 HB3 0.04 -0.02 0.05 -0.04 2.02 2.06 2eofA16 GLN 19 HG2 0.03 0.08 -0.32 -0.04 2.40 2.15 2eofA16 GLN 19 HG3 0.03 0.07 -0.55 -0.04 2.39 1.89 2eofA16 GLN 19 HE21 0.02 0.04 0.02 -0.04 6.97 7.01 2eofA16 GLN 19 HE22 0.01 -0.06 -0.01 -0.04 7.69 7.59 2eofA16 LYS 20 H 0.20 -0.12 -0.14 -0.55 8.42 7.80 2eofA16 LYS 20 HA 0.04 0.25 0.84 -0.75 4.32 4.70 2eofA16 LYS 20 HB2 0.09 -0.01 -0.12 -0.04 1.87 1.80 2eofA16 LYS 20 HB3 0.07 -0.06 -0.04 -0.04 1.79 1.71 2eofA16 LYS 20 HG2 -0.19 0.05 0.06 -0.04 1.46 1.35 2eofA16 LYS 20 HG3 -0.06 0.04 -0.00 -0.04 1.46 1.40 2eofA16 LYS 20 HD2 -0.19 0.00 -0.02 -0.04 1.69 1.44 2eofA16 LYS 20 HD3 -0.18 -0.06 -0.05 -0.04 1.68 1.35 2eofA16 LYS 20 HE2 -0.95 -0.08 -0.05 -0.04 2.99 1.86 2eofA16 LYS 20 HE3 -1.35 0.08 -0.19 -0.04 2.99 1.50 2eofA16 ALA 21 H -0.01 0.16 0.16 -0.55 8.40 8.16 2eofA16 ALA 21 HA 0.22 0.32 0.81 -0.75 4.34 4.93 2eofA16 ALA 21 HB3 0.04 0.01 0.06 -0.04 1.41 1.47 2eofA16 PHE 22 H 0.35 0.48 0.23 -0.55 8.34 8.84 2eofA16 PHE 22 HA -0.01 0.19 0.82 -0.75 4.62 4.86 2eofA16 PHE 22 HB2 0.01 0.02 -0.08 -0.04 3.15 3.06 2eofA16 PHE 22 HB3 -0.06 -0.17 0.05 -0.04 3.06 2.85 2eofA16 PHE 22 HD2 -0.06 -0.05 -0.35 -0.04 7.28 6.78 2eofA16 PHE 22 HE2 -0.24 0.00 -0.10 -0.04 7.38 7.01 2eofA16 PHE 22 HZ -1.88 -0.02 -0.07 -0.04 7.32 5.31 2eofA16 ASN 23 H 0.12 0.11 0.14 -0.55 8.53 8.35 2eofA16 ASN 23 HA 0.13 0.17 0.58 -0.75 4.76 4.88 2eofA16 ASN 23 HB2 0.04 0.02 0.01 -0.04 2.88 2.91 2eofA16 ASN 23 HB3 0.03 0.06 0.09 -0.04 2.79 2.94 2eofA16 ASN 23 HD21 0.00 0.06 0.04 -0.04 7.03 7.09 2eofA16 ASN 23 HD22 0.02 0.02 0.04 -0.04 7.74 7.78 2eofA16 THR 24 H -0.00 0.03 0.06 -0.55 8.28 7.83 2eofA16 THR 24 HA -0.42 0.32 0.91 -0.75 4.39 4.45 2eofA16 THR 24 HB -0.18 -0.12 0.12 -0.04 4.32 4.10 2eofA16 THR 24 HG23 -0.04 0.05 -0.10 -0.04 1.22 1.09 2eofA16 LYS 25 H -0.64 0.23 0.15 -0.55 8.42 7.62 2eofA16 LYS 25 HA -0.53 0.17 0.53 -0.75 4.32 3.73 2eofA16 LYS 25 HB2 -0.17 0.12 0.09 -0.04 1.87 1.86 2eofA16 LYS 25 HB3 -0.18 -0.02 0.17 -0.04 1.79 1.72 2eofA16 LYS 25 HG2 -0.01 0.07 -0.03 -0.04 1.46 1.45 2eofA16 LYS 25 HG3 -0.08 -0.09 -0.25 -0.04 1.46 1.00 2eofA16 LYS 25 HD2 0.24 0.08 0.02 -0.04 1.69 1.99 2eofA16 LYS 25 HD3 0.06 0.06 0.00 -0.04 1.68 1.77 2eofA16 LYS 25 HE2 -0.01 -0.09 0.11 -0.04 2.99 2.97 2eofA16 LYS 25 HE3 0.10 0.11 0.03 -0.04 2.99 3.18 2eofA16 SER 26 H -0.18 0.15 0.05 -0.55 8.46 7.93 2eofA16 SER 26 HA -0.08 0.11 0.35 -0.75 4.49 4.12 2eofA16 SER 26 HB2 -0.05 0.09 0.04 -0.04 3.95 3.99 2eofA16 SER 26 HB3 -0.06 0.05 0.11 -0.04 3.93 3.99 2eofA16 ASN 27 H -0.14 -0.00 -0.81 -0.55 8.53 7.03 2eofA16 ASN 27 HA -0.02 0.15 0.45 -0.75 4.76 4.59 2eofA16 ASN 27 HB2 0.00 -0.09 0.01 -0.04 2.88 2.76 2eofA16 ASN 27 HB3 0.11 0.09 -0.03 -0.04 2.79 2.91 2eofA16 ASN 27 HD21 0.26 -0.01 -0.03 -0.04 7.03 7.21 2eofA16 ASN 27 HD22 0.23 0.05 0.01 -0.04 7.74 8.00 2eofA16 LEU 28 H -0.27 0.29 -0.20 -0.55 8.37 7.65 2eofA16 LEU 28 HA -1.09 0.09 0.52 -0.75 4.35 3.11 2eofA16 LEU 28 HB2 -0.52 0.02 0.00 -0.04 1.64 1.10 2eofA16 LEU 28 HB3 -0.23 0.09 0.20 -0.04 1.64 1.66 2eofA16 LEU 28 HG -0.14 0.01 -0.32 -0.04 1.64 1.15 2eofA16 LEU 28 HD13 -0.39 -0.02 -0.14 -0.04 0.93 0.35 2eofA16 LEU 28 HD23 0.02 0.03 -0.16 -0.04 0.89 0.74 2eofA16 MET 29 H -0.15 0.58 0.05 -0.55 8.47 8.40 2eofA16 MET 29 HA -0.06 0.04 0.34 -0.75 4.52 4.09 2eofA16 MET 29 HB2 -0.04 0.03 0.01 -0.04 2.15 2.12 2eofA16 MET 29 HB3 -0.05 -0.00 0.06 -0.04 2.03 1.99 2eofA16 MET 29 HG2 -0.08 -0.02 0.12 -0.04 2.63 2.61 2eofA16 MET 29 HG3 -0.05 0.09 -0.08 -0.04 2.56 2.49 2eofA16 MET 29 HE3 -0.03 0.03 0.02 -0.04 2.10 2.07 2eofA16 VAL 30 H -0.07 0.28 -0.40 -0.55 8.24 7.50 2eofA16 VAL 30 HA -0.03 0.08 0.45 -0.75 4.13 3.87 2eofA16 VAL 30 HB -0.02 0.05 0.07 -0.04 2.12 2.19 2eofA16 VAL 30 HG13 -0.01 -0.01 -0.04 -0.04 0.97 0.87 2eofA16 VAL 30 HG23 -0.03 0.03 0.04 -0.04 0.95 0.96 2eofA16 HIS 31 H -0.03 0.24 -0.34 -0.55 8.41 7.73 2eofA16 HIS 31 HA -0.04 0.03 0.43 -0.75 4.63 4.29 2eofA16 HIS 31 HB2 0.08 0.01 0.14 -0.04 3.26 3.45 2eofA16 HIS 31 HB3 -0.43 0.05 0.33 -0.04 3.20 3.11 2eofA16 HIS 31 HD2 -0.09 -0.04 -0.05 -0.04 6.97 6.75 2eofA16 HIS 31 HE1 0.07 0.03 -0.05 -0.04 7.75 7.75 2eofA16 GLN 32 H -0.01 0.76 -0.01 -0.55 8.47 8.67 2eofA16 GLN 32 HA -0.02 -0.12 0.35 -0.75 4.36 3.81 2eofA16 GLN 32 HB2 -0.01 0.21 0.09 -0.04 2.15 2.39 2eofA16 GLN 32 HB3 0.03 -0.05 0.02 -0.04 2.02 1.99 2eofA16 GLN 32 HG2 0.14 -0.19 0.09 -0.04 2.40 2.40 2eofA16 GLN 32 HG3 -0.00 0.21 -0.05 -0.04 2.39 2.51 2eofA16 GLN 32 HE21 0.08 -0.28 0.10 -0.04 6.97 6.82 2eofA16 GLN 32 HE22 0.03 0.08 0.01 -0.04 7.69 7.78 2eofA16 ARG 33 H -0.07 0.26 -0.57 -0.55 8.46 7.52 2eofA16 ARG 33 HA -0.03 -0.05 0.35 -0.75 4.34 3.86 2eofA16 ARG 33 HB2 -0.06 0.25 0.18 -0.04 1.90 2.22 2eofA16 ARG 33 HB3 -0.04 -0.01 0.03 -0.04 1.80 1.74 2eofA16 ARG 33 HG2 -0.02 -0.07 0.06 -0.04 1.67 1.60 2eofA16 ARG 33 HG3 -0.04 0.15 0.15 -0.04 1.67 1.88 2eofA16 ARG 33 HD2 -0.02 -0.07 0.02 -0.04 3.22 3.11 2eofA16 ARG 33 HD3 -0.03 0.02 0.10 -0.04 3.22 3.27 2eofA16 THR 34 H -0.17 0.35 -0.07 -0.55 8.28 7.84 2eofA16 THR 34 HA -0.10 -0.02 0.31 -0.75 4.39 3.83 2eofA16 THR 34 HB -0.18 -0.06 0.01 -0.04 4.32 4.04 2eofA16 THR 34 HG23 -0.12 -0.01 0.12 -0.04 1.22 1.18 2eofA16 HIS 35 H -0.31 0.24 -0.32 -0.55 8.41 7.47 2eofA16 HIS 35 HA -0.05 -0.06 0.37 -0.75 4.63 4.15 2eofA16 HIS 35 HB2 -0.07 0.27 0.24 -0.04 3.26 3.66 2eofA16 HIS 35 HB3 -0.03 -0.07 0.03 -0.04 3.20 3.08 2eofA16 HIS 35 HD2 -0.03 -0.06 0.12 -0.04 6.97 6.95 2eofA16 HIS 35 HE1 0.07 0.05 -0.03 -0.04 7.75 7.79 2eofA16 THR 36 H 0.05 0.25 0.02 -0.55 8.28 8.05 2eofA16 THR 36 HA 0.02 -0.07 0.54 -0.75 4.39 4.13 2eofA16 THR 36 HB 0.01 -0.04 -0.02 -0.04 4.32 4.22 2eofA16 THR 36 HG23 0.02 -0.04 -0.00 -0.04 1.22 1.16 2eofA16 GLY 37 H 0.01 0.04 0.07 -0.55 8.43 8.00 2eofA16 GLY 37 HA2 -0.00 0.08 0.49 -0.51 4.01 4.07 2eofA16 GLY 37 HA3 -0.00 0.10 0.29 -0.51 4.01 3.89 2eofA16 GLU 38 H 0.01 0.24 0.13 -0.55 8.60 8.43 2eofA16 GLU 38 HA 0.00 0.20 0.79 -0.75 4.29 4.53 2eofA16 GLU 38 HB2 0.01 0.01 0.26 -0.04 2.09 2.33 2eofA16 GLU 38 HB3 0.00 0.06 0.12 -0.04 1.99 2.13 2eofA16 GLU 38 HG2 0.00 -0.09 -0.08 -0.04 2.34 2.14 2eofA16 GLU 38 HG3 0.00 0.03 0.06 -0.04 2.34 2.39 2eofA16 SER 39 H 0.00 0.33 -0.06 -0.55 8.46 8.19 2eofA16 SER 39 HA 0.00 0.18 0.95 -0.75 4.49 4.86 2eofA16 SER 39 HB2 0.00 0.03 0.06 -0.04 3.95 4.00 2eofA16 SER 39 HB3 0.00 -0.00 0.09 -0.04 3.93 3.98 2eofA16 GLY 40 H 0.00 0.21 -0.01 -0.55 8.43 8.08 2eofA16 GLY 40 HA2 0.00 0.03 0.31 -0.51 4.01 3.84 2eofA16 GLY 40 HA3 0.00 0.19 0.90 -0.51 4.01 4.59 2eofA16 PRO 41 HA 0.00 0.09 0.38 -0.51 4.44 4.41 2eofA16 PRO 41 HB2 -0.00 0.02 0.04 -0.04 2.28 2.30 2eofA16 PRO 41 HB3 0.00 0.01 0.11 -0.04 2.02 2.10 2eofA16 PRO 41 HG2 -0.00 0.04 0.01 -0.04 2.03 2.04 2eofA16 PRO 41 HG3 -0.00 0.03 0.07 -0.04 2.03 2.09 2eofA16 PRO 41 HD2 -0.00 0.16 0.26 -0.04 3.68 4.07 2eofA16 PRO 41 HD3 0.00 0.10 0.19 -0.04 3.65 3.90 2eofA16 SER 42 H -0.00 0.02 -0.72 -0.55 8.46 7.21 2eofA16 SER 42 HA -0.00 0.01 0.37 -0.75 4.49 4.12 2eofA16 SER 42 HB2 -0.00 0.01 0.00 -0.04 3.95 3.92 2eofA16 SER 42 HB3 -0.00 -0.02 -0.13 -0.04 3.93 3.74 2eofA16 SER 43 H -0.00 0.09 0.15 -0.55 8.46 8.15 2eofA16 SER 43 HA -0.00 0.09 0.66 -0.75 4.49 4.49 2eofA16 SER 43 HB2 -0.00 0.01 0.12 -0.04 3.95 4.04 2eofA16 SER 43 HB3 -0.00 -0.02 0.15 -0.04 3.93 4.02 2eofA16 GLY 44 H -0.00 0.13 0.06 -0.55 8.43 8.07 2eofA16 GLY 44 HA2 -0.00 0.23 0.70 -0.51 4.01 4.43 2eofA16 GLY 44 HA3 -0.00 0.14 0.01 -0.51 4.01 3.64