============================================================================= 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 11 0.840 5.657 8.700 3.604 -99.200 -91.000 PHE 20 1.000 3.381 2.799 9.823 -99.200 -91.000 HIS 29 0.900 3.031 -2.027 9.539 -99.200 -91.000 HIS 33 0.900 0.561 -6.103 7.134 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2el5A2 GLY 1 HA2 -0.00 -0.08 0.16 -0.51 4.01 3.57 2el5A2 GLY 1 HA3 -0.00 -0.06 0.19 -0.51 4.01 3.63 2el5A2 SER 2 H -0.01 0.00 0.07 -0.55 8.46 7.98 2el5A2 SER 2 HA -0.01 0.07 0.35 -0.75 4.49 4.15 2el5A2 SER 2 HB2 -0.01 -0.06 0.09 -0.04 3.95 3.93 2el5A2 SER 2 HB3 -0.01 0.00 0.11 -0.04 3.93 3.99 2el5A2 SER 3 H -0.01 0.13 0.08 -0.55 8.46 8.11 2el5A2 SER 3 HA -0.01 0.16 0.78 -0.75 4.49 4.66 2el5A2 SER 3 HB2 -0.01 0.11 -0.16 -0.04 3.95 3.85 2el5A2 SER 3 HB3 -0.01 -0.05 0.10 -0.04 3.93 3.92 2el5A2 GLY 4 H -0.02 0.20 0.02 -0.55 8.43 8.09 2el5A2 GLY 4 HA2 -0.03 0.00 0.42 -0.51 4.01 3.90 2el5A2 GLY 4 HA3 -0.03 0.03 0.36 -0.51 4.01 3.87 2el5A2 SER 5 H -0.02 0.26 0.29 -0.55 8.46 8.44 2el5A2 SER 5 HA -0.03 0.12 0.75 -0.75 4.49 4.57 2el5A2 SER 5 HB2 -0.02 0.03 -0.31 -0.04 3.95 3.61 2el5A2 SER 5 HB3 -0.01 -0.03 0.10 -0.04 3.93 3.94 2el5A2 SER 6 H -0.03 0.23 -0.00 -0.55 8.46 8.11 2el5A2 SER 6 HA -0.02 0.12 0.91 -0.75 4.49 4.75 2el5A2 SER 6 HB2 -0.02 -0.02 0.04 -0.04 3.95 3.92 2el5A2 SER 6 HB3 -0.03 -0.02 0.00 -0.04 3.93 3.83 2el5A2 GLY 7 H -0.01 0.18 -0.02 -0.55 8.43 8.04 2el5A2 GLY 7 HA2 -0.01 0.01 0.28 -0.51 4.01 3.78 2el5A2 GLY 7 HA3 -0.00 0.03 0.33 -0.51 4.01 3.85 2el5A2 GLU 8 H -0.00 0.04 0.14 -0.55 8.60 8.23 2el5A2 GLU 8 HA -0.02 -0.01 0.38 -0.75 4.29 3.89 2el5A2 GLU 8 HB2 -0.00 -0.03 0.19 -0.04 2.09 2.21 2el5A2 GLU 8 HB3 -0.02 0.03 0.00 -0.04 1.99 1.96 2el5A2 GLU 8 HG2 -0.01 -0.00 0.05 -0.04 2.34 2.33 2el5A2 GLU 8 HG3 -0.02 0.02 0.03 -0.04 2.34 2.33 2el5A2 ASN 9 H -0.03 0.09 0.08 -0.55 8.53 8.12 2el5A2 ASN 9 HA 0.02 0.32 0.96 -0.75 4.76 5.31 2el5A2 ASN 9 HB2 0.03 -0.03 0.09 -0.04 2.88 2.93 2el5A2 ASN 9 HB3 0.01 0.10 -0.13 -0.04 2.79 2.73 2el5A2 ASN 9 HD21 -0.01 -0.08 -0.02 -0.04 7.03 6.88 2el5A2 ASN 9 HD22 -0.01 0.45 -0.12 -0.04 7.74 8.01 2el5A2 PRO 10 HA -0.22 0.07 0.38 -0.51 4.44 4.16 2el5A2 PRO 10 HB2 -0.87 -0.02 0.06 -0.04 2.28 1.41 2el5A2 PRO 10 HB3 -0.28 -0.01 0.09 -0.04 2.02 1.77 2el5A2 PRO 10 HG2 -0.75 0.04 -0.05 -0.04 2.03 1.23 2el5A2 PRO 10 HG3 -0.19 -0.01 0.04 -0.04 2.03 1.82 2el5A2 PRO 10 HD2 -0.02 0.34 0.18 -0.04 3.68 4.14 2el5A2 PRO 10 HD3 -0.08 0.01 -0.23 -0.04 3.65 3.30 2el5A2 TYR 11 H -0.03 0.20 -0.84 -0.55 8.29 7.07 2el5A2 TYR 11 HA 0.05 0.14 0.79 -0.75 4.56 4.79 2el5A2 TYR 11 HB2 0.11 0.01 -0.15 -0.04 3.06 2.99 2el5A2 TYR 11 HB3 0.04 -0.04 -0.06 -0.04 2.98 2.88 2el5A2 TYR 11 HD2 0.04 0.11 -0.40 -0.04 7.15 6.86 2el5A2 TYR 11 HE2 0.02 0.07 -0.00 -0.04 6.85 6.89 2el5A2 GLU 12 H 0.15 0.25 0.09 -0.55 8.60 8.55 2el5A2 GLU 12 HA 0.22 0.18 0.87 -0.75 4.29 4.80 2el5A2 GLU 12 HB2 0.06 0.06 -0.16 -0.04 2.09 2.01 2el5A2 GLU 12 HB3 0.06 -0.01 -0.04 -0.04 1.99 1.96 2el5A2 GLU 12 HG2 0.07 0.28 -0.34 -0.04 2.34 2.30 2el5A2 GLU 12 HG3 0.05 -0.05 -0.43 -0.04 2.34 1.86 2el5A2 CYS 13 H 0.21 0.52 0.06 -0.55 8.50 8.74 2el5A2 CYS 13 HA 0.15 0.12 0.52 -0.75 4.58 4.61 2el5A2 CYS 13 HB2 0.39 0.18 0.18 -0.04 2.97 3.68 2el5A2 CYS 13 HB3 0.21 -0.41 0.19 -0.04 2.97 2.92 2el5A2 SER 14 H 0.03 0.04 0.21 -0.55 8.46 8.19 2el5A2 SER 14 HA 0.01 0.29 0.81 -0.75 4.49 4.85 2el5A2 SER 14 HB2 0.01 0.07 0.00 -0.04 3.95 3.99 2el5A2 SER 14 HB3 -0.02 -0.05 0.09 -0.04 3.93 3.91 2el5A2 GLU 15 H -0.14 -0.12 0.13 -0.55 8.60 7.93 2el5A2 GLU 15 HA -0.14 0.19 0.49 -0.75 4.29 4.08 2el5A2 GLU 15 HB2 -1.32 -0.17 0.19 -0.04 2.09 0.75 2el5A2 GLU 15 HB3 -0.62 0.11 0.01 -0.04 1.99 1.45 2el5A2 GLU 15 HG2 -0.24 -0.09 0.06 -0.04 2.34 2.02 2el5A2 GLU 15 HG3 -0.50 0.03 0.05 -0.04 2.34 1.88 2el5A2 CYS 16 H -0.01 -0.12 0.00 -0.55 8.50 7.82 2el5A2 CYS 16 HA 0.08 0.27 0.73 -0.75 4.58 4.91 2el5A2 CYS 16 HB2 0.15 0.08 -0.02 -0.04 2.97 3.14 2el5A2 CYS 16 HB3 0.35 0.04 0.01 -0.04 2.97 3.33 2el5A2 GLY 17 H 0.10 -0.23 -0.14 -0.55 8.43 7.61 2el5A2 GLY 17 HA2 0.04 0.36 0.11 -0.51 4.01 4.02 2el5A2 GLY 17 HA3 0.02 0.27 0.73 -0.51 4.01 4.53 2el5A2 LYS 18 H 0.09 -0.15 0.06 -0.55 8.42 7.86 2el5A2 LYS 18 HA -0.14 0.18 0.60 -0.75 4.32 4.21 2el5A2 LYS 18 HB2 -0.12 0.02 0.02 -0.04 1.87 1.75 2el5A2 LYS 18 HB3 -0.18 -0.10 0.12 -0.04 1.79 1.59 2el5A2 LYS 18 HG2 -1.42 0.02 -0.32 -0.04 1.46 -0.30 2el5A2 LYS 18 HG3 -0.43 0.06 -0.02 -0.04 1.46 1.03 2el5A2 LYS 18 HD2 -0.20 0.00 -0.03 -0.04 1.69 1.42 2el5A2 LYS 18 HD3 -0.41 -0.04 -0.05 -0.04 1.68 1.14 2el5A2 LYS 18 HE2 -0.30 0.04 -0.04 -0.04 2.99 2.65 2el5A2 LYS 18 HE3 -0.13 -0.00 -0.03 -0.04 2.99 2.78 2el5A2 ALA 19 H -0.17 0.21 0.23 -0.55 8.40 8.12 2el5A2 ALA 19 HA 0.07 0.12 0.94 -0.75 4.34 4.73 2el5A2 ALA 19 HB3 -0.03 0.02 0.11 -0.04 1.41 1.48 2el5A2 PHE 20 H 0.35 0.73 0.36 -0.55 8.34 9.23 2el5A2 PHE 20 HA 0.02 0.16 0.89 -0.75 4.62 4.93 2el5A2 PHE 20 HB2 0.07 0.08 -0.02 -0.04 3.15 3.24 2el5A2 PHE 20 HB3 0.02 -0.20 0.07 -0.04 3.06 2.91 2el5A2 PHE 20 HD2 -0.01 0.02 -0.10 -0.04 7.28 7.15 2el5A2 PHE 20 HE2 -0.15 -0.01 -0.04 -0.04 7.38 7.14 2el5A2 PHE 20 HZ -1.05 -0.03 -0.04 -0.04 7.32 6.16 2el5A2 ASN 21 H 0.20 0.03 0.17 -0.55 8.53 8.39 2el5A2 ASN 21 HA 0.14 0.31 0.72 -0.75 4.76 5.18 2el5A2 ASN 21 HB2 0.07 0.05 0.12 -0.04 2.88 3.08 2el5A2 ASN 21 HB3 0.10 -0.12 0.14 -0.04 2.79 2.86 2el5A2 ASN 21 HD21 0.07 -0.09 -0.12 -0.04 7.03 6.86 2el5A2 ASN 21 HD22 0.06 0.00 -0.02 -0.04 7.74 7.74 2el5A2 ARG 22 H 0.14 -0.02 0.11 -0.55 8.46 8.15 2el5A2 ARG 22 HA 0.16 0.31 0.87 -0.75 4.34 4.92 2el5A2 ARG 22 HB2 -0.01 -0.07 0.08 -0.04 1.90 1.86 2el5A2 ARG 22 HB3 -0.07 -0.11 0.13 -0.04 1.80 1.70 2el5A2 ARG 22 HG2 0.06 0.10 -0.00 -0.04 1.67 1.79 2el5A2 ARG 22 HG3 0.06 -0.00 -0.10 -0.04 1.67 1.59 2el5A2 ARG 22 HD2 0.03 0.08 0.00 -0.04 3.22 3.28 2el5A2 ARG 22 HD3 0.01 -0.02 0.01 -0.04 3.22 3.18 2el5A2 LYS 23 H -0.51 0.21 0.14 -0.55 8.42 7.71 2el5A2 LYS 23 HA -1.23 0.18 0.45 -0.75 4.32 2.96 2el5A2 LYS 23 HB2 -0.93 0.09 0.11 -0.04 1.87 1.10 2el5A2 LYS 23 HB3 -0.35 -0.03 0.11 -0.04 1.79 1.48 2el5A2 LYS 23 HG2 -0.22 -0.03 -0.10 -0.04 1.46 1.07 2el5A2 LYS 23 HG3 -0.38 0.04 0.03 -0.04 1.46 1.11 2el5A2 LYS 23 HD2 0.16 0.07 0.00 -0.04 1.69 1.88 2el5A2 LYS 23 HD3 -0.05 -0.01 0.01 -0.04 1.68 1.58 2el5A2 LYS 23 HE2 0.03 0.03 -0.00 -0.04 2.99 3.01 2el5A2 LYS 23 HE3 -0.04 -0.02 -0.03 -0.04 2.99 2.86 2el5A2 ASP 24 H -0.22 0.13 0.03 -0.55 8.40 7.78 2el5A2 ASP 24 HA -0.14 0.11 0.37 -0.75 4.63 4.21 2el5A2 ASP 24 HB2 -0.08 -0.05 0.08 -0.04 2.71 2.62 2el5A2 ASP 24 HB3 -0.07 0.08 -0.01 -0.04 2.70 2.65 2el5A2 GLN 25 H -0.13 0.02 -0.44 -0.55 8.47 7.37 2el5A2 GLN 25 HA -0.08 0.09 0.32 -0.75 4.36 3.93 2el5A2 GLN 25 HB2 0.02 0.09 0.04 -0.04 2.15 2.26 2el5A2 GLN 25 HB3 0.18 0.07 -0.02 -0.04 2.02 2.21 2el5A2 GLN 25 HG2 0.05 0.08 0.03 -0.04 2.40 2.52 2el5A2 GLN 25 HG3 0.00 -0.08 0.02 -0.04 2.39 2.29 2el5A2 GLN 25 HE21 0.07 0.05 0.02 -0.04 6.97 7.07 2el5A2 GLN 25 HE22 0.07 0.05 0.04 -0.04 7.69 7.81 2el5A2 LEU 26 H -0.36 0.28 -0.35 -0.55 8.37 7.40 2el5A2 LEU 26 HA -1.62 0.05 0.43 -0.75 4.35 2.45 2el5A2 LEU 26 HB2 -0.28 0.02 -0.03 -0.04 1.64 1.31 2el5A2 LEU 26 HB3 -0.25 0.14 0.13 -0.04 1.64 1.63 2el5A2 LEU 26 HG -0.09 0.00 -0.37 -0.04 1.64 1.15 2el5A2 LEU 26 HD13 0.03 -0.03 -0.13 -0.04 0.93 0.76 2el5A2 LEU 26 HD23 0.11 -0.01 -0.15 -0.04 0.89 0.80 2el5A2 ILE 27 H -0.23 0.57 -0.06 -0.55 8.25 7.99 2el5A2 ILE 27 HA -0.09 0.02 0.38 -0.75 4.18 3.74 2el5A2 ILE 27 HB -0.11 0.04 0.18 -0.04 1.89 1.97 2el5A2 ILE 27 HG12 -0.08 0.00 0.00 -0.04 1.49 1.37 2el5A2 ILE 27 HG13 -0.16 0.21 -0.01 -0.04 1.21 1.20 2el5A2 ILE 27 HG23 -0.06 0.00 -0.12 -0.04 0.93 0.71 2el5A2 ILE 27 HD13 -0.09 -0.03 -0.09 -0.04 0.88 0.63 2el5A2 SER 28 H -0.12 0.65 -0.05 -0.55 8.46 8.40 2el5A2 SER 28 HA -0.05 0.03 0.36 -0.75 4.49 4.07 2el5A2 SER 28 HB2 -0.05 -0.03 0.08 -0.04 3.95 3.91 2el5A2 SER 28 HB3 -0.06 0.08 0.08 -0.04 3.93 3.99 2el5A2 HIS 29 H -0.11 0.30 -0.47 -0.55 8.41 7.58 2el5A2 HIS 29 HA -0.03 0.03 0.43 -0.75 4.63 4.32 2el5A2 HIS 29 HB2 0.01 -0.01 0.11 -0.04 3.26 3.33 2el5A2 HIS 29 HB3 -0.46 0.15 0.24 -0.04 3.20 3.08 2el5A2 HIS 29 HD2 0.13 0.03 -0.01 -0.04 6.97 7.07 2el5A2 HIS 29 HE1 0.10 0.02 -0.01 -0.04 7.75 7.81 2el5A2 GLN 30 H -0.05 0.64 -0.02 -0.55 8.47 8.49 2el5A2 GLN 30 HA -0.07 -0.11 0.41 -0.75 4.36 3.83 2el5A2 GLN 30 HB2 -0.04 0.28 0.20 -0.04 2.15 2.56 2el5A2 GLN 30 HB3 -0.00 -0.05 0.03 -0.04 2.02 1.96 2el5A2 GLN 30 HG2 0.10 -0.15 0.10 -0.04 2.40 2.40 2el5A2 GLN 30 HG3 0.03 0.20 0.05 -0.04 2.39 2.63 2el5A2 GLN 30 HE21 0.05 -0.13 0.04 -0.04 6.97 6.89 2el5A2 GLN 30 HE22 0.02 0.04 0.00 -0.04 7.69 7.71 2el5A2 ARG 31 H -0.09 0.36 -0.51 -0.55 8.46 7.67 2el5A2 ARG 31 HA -0.05 -0.02 0.30 -0.75 4.34 3.82 2el5A2 ARG 31 HB2 -0.06 0.17 0.09 -0.04 1.90 2.06 2el5A2 ARG 31 HB3 -0.05 -0.05 0.03 -0.04 1.80 1.70 2el5A2 ARG 31 HG2 -0.05 0.09 0.12 -0.04 1.67 1.78 2el5A2 ARG 31 HG3 -0.04 -0.06 0.10 -0.04 1.67 1.63 2el5A2 ARG 31 HD2 -0.03 -0.01 0.04 -0.04 3.22 3.17 2el5A2 ARG 31 HD3 -0.03 -0.04 -0.01 -0.04 3.22 3.09 2el5A2 THR 32 H -0.20 0.55 -0.42 -0.55 8.28 7.65 2el5A2 THR 32 HA -0.11 0.02 0.40 -0.75 4.39 3.94 2el5A2 THR 32 HB -0.24 -0.05 0.01 -0.04 4.32 4.00 2el5A2 THR 32 HG23 -0.10 -0.02 0.06 -0.04 1.22 1.11 2el5A2 HIS 33 H -0.29 0.17 0.05 -0.55 8.41 7.79 2el5A2 HIS 33 HA -0.04 0.02 0.40 -0.75 4.63 4.25 2el5A2 HIS 33 HB2 -0.08 0.04 0.20 -0.04 3.26 3.39 2el5A2 HIS 33 HB3 -0.03 0.00 0.02 -0.04 3.20 3.15 2el5A2 HIS 33 HD2 -0.15 -0.00 0.06 -0.04 6.97 6.83 2el5A2 HIS 33 HE1 0.06 0.07 -0.07 -0.04 7.75 7.77 2el5A2 ALA 34 H 0.02 0.52 -0.15 -0.55 8.40 8.25 2el5A2 ALA 34 HA 0.02 -0.09 0.31 -0.75 4.34 3.82 2el5A2 ALA 34 HB3 -0.01 0.02 0.02 -0.04 1.41 1.40 2el5A2 GLY 35 H -0.02 0.27 -0.40 -0.55 8.43 7.74 2el5A2 GLY 35 HA2 -0.01 -0.00 0.34 -0.51 4.01 3.83 2el5A2 GLY 35 HA3 -0.00 0.17 0.90 -0.51 4.01 4.57 2el5A2 GLU 36 H -0.01 0.15 0.16 -0.55 8.60 8.35 2el5A2 GLU 36 HA -0.01 0.18 0.94 -0.75 4.29 4.64 2el5A2 GLU 36 HB2 -0.02 0.02 -0.02 -0.04 2.09 2.03 2el5A2 GLU 36 HB3 -0.01 -0.02 -0.04 -0.04 1.99 1.89 2el5A2 GLU 36 HG2 -0.01 -0.02 -0.06 -0.04 2.34 2.21 2el5A2 GLU 36 HG3 -0.01 0.05 -0.01 -0.04 2.34 2.33 2el5A2 SER 37 H -0.01 0.13 0.13 -0.55 8.46 8.17 2el5A2 SER 37 HA -0.00 0.12 0.68 -0.75 4.49 4.53 2el5A2 SER 37 HB2 -0.01 0.03 0.06 -0.04 3.95 3.99 2el5A2 SER 37 HB3 -0.01 -0.02 0.17 -0.04 3.93 4.03 2el5A2 GLY 38 H -0.00 0.27 0.23 -0.55 8.43 8.38 2el5A2 GLY 38 HA2 -0.00 0.02 0.31 -0.51 4.01 3.83 2el5A2 GLY 38 HA3 -0.00 0.11 0.41 -0.51 4.01 4.02 2el5A2 PRO 39 HA -0.00 0.08 0.46 -0.51 4.44 4.47 2el5A2 PRO 39 HB2 -0.00 0.02 0.12 -0.04 2.28 2.38 2el5A2 PRO 39 HB3 -0.00 0.02 0.11 -0.04 2.02 2.11 2el5A2 PRO 39 HG2 -0.00 0.03 0.15 -0.04 2.03 2.17 2el5A2 PRO 39 HG3 -0.00 0.03 0.10 -0.04 2.03 2.12 2el5A2 PRO 39 HD2 -0.00 0.13 0.18 -0.04 3.68 3.94 2el5A2 PRO 39 HD3 -0.00 0.11 0.16 -0.04 3.65 3.88 2el5A2 SER 40 H -0.00 0.34 0.32 -0.55 8.46 8.57 2el5A2 SER 40 HA 0.00 0.14 0.91 -0.75 4.49 4.78 2el5A2 SER 40 HB2 -0.00 0.14 0.02 -0.04 3.95 4.07 2el5A2 SER 40 HB3 0.00 -0.13 -0.04 -0.04 3.93 3.72 2el5A2 SER 41 H 0.00 0.13 0.11 -0.55 8.46 8.16 2el5A2 SER 41 HA 0.00 0.08 0.37 -0.75 4.49 4.18 2el5A2 SER 41 HB2 0.00 -0.10 0.15 -0.04 3.95 3.96 2el5A2 SER 41 HB3 0.00 0.04 0.02 -0.04 3.93 3.95 2el5A2 GLY 42 H 0.00 0.01 -0.14 -0.55 8.43 7.75 2el5A2 GLY 42 HA2 0.00 0.15 0.13 -0.51 4.01 3.79 2el5A2 GLY 42 HA3 0.00 0.11 0.26 -0.51 4.01 3.88