============================================================================= 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. HIS 2 0.900 33.473 -0.750 11.405 -99.200 -91.000 TYR 3 0.840 28.268 4.523 14.429 -99.200 -91.000 TYR 14 0.840 40.369 -9.327 13.031 -99.200 -91.000 PHE 20 1.000 55.484 7.758 15.872 -99.200 -91.000 TYR 28 0.840 36.194 -5.528 12.538 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2nlpA1 ASP 1 HA -0.01 -0.04 0.22 -0.75 4.63 4.05 2nlpA1 ASP 1 HB2 0.07 -0.16 0.15 -0.04 2.71 2.74 2nlpA1 ASP 1 HB3 0.03 0.09 0.08 -0.04 2.70 2.86 2nlpA1 HIS 2 H 0.12 -0.00 0.18 -0.55 8.41 8.17 2nlpA1 HIS 2 HA -0.13 0.11 0.34 -0.75 4.63 4.19 2nlpA1 HIS 2 HB2 0.00 -0.07 0.16 -0.04 3.26 3.31 2nlpA1 HIS 2 HB3 0.11 -0.04 0.18 -0.04 3.20 3.40 2nlpA1 HIS 2 HD2 0.02 -0.01 0.01 -0.04 6.97 6.95 2nlpA1 HIS 2 HE1 0.07 0.05 -0.04 -0.04 7.75 7.78 2nlpA1 TYR 3 H 0.24 0.05 -0.06 -0.55 8.29 7.97 2nlpA1 TYR 3 HA -0.08 0.08 0.41 -0.75 4.56 4.21 2nlpA1 TYR 3 HB2 0.06 -0.01 0.10 -0.04 3.06 3.16 2nlpA1 TYR 3 HB3 0.01 -0.03 0.05 -0.04 2.98 2.97 2nlpA1 TYR 3 HD2 0.01 -0.01 -0.13 -0.04 7.15 6.98 2nlpA1 TYR 3 HE2 0.00 0.02 -0.04 -0.04 6.85 6.80 2nlpA1 ASN 4 H 0.13 0.11 -0.23 -0.55 8.53 7.99 2nlpA1 ASN 4 HA -0.01 0.06 0.42 -0.75 4.76 4.48 2nlpA1 ASN 4 HB2 0.04 0.13 0.09 -0.04 2.88 3.09 2nlpA1 ASN 4 HB3 0.01 0.05 -0.03 -0.04 2.79 2.79 2nlpA1 ASN 4 HD21 0.06 -0.02 -0.00 -0.04 7.03 7.03 2nlpA1 ASN 4 HD22 0.05 0.07 0.01 -0.04 7.74 7.83 2nlpA1 CYS 5 H -0.08 0.54 -0.17 -0.55 8.50 8.23 2nlpA1 CYS 5 HA -0.08 0.06 0.29 -0.75 4.58 4.09 2nlpA1 CYS 5 HB2 -0.10 0.13 -0.05 -0.04 2.97 2.91 2nlpA1 CYS 5 HB3 -0.16 -0.03 0.05 -0.04 2.97 2.79 2nlpA1 VAL 6 H -0.29 0.56 -0.07 -0.55 8.24 7.89 2nlpA1 VAL 6 HA -0.15 0.28 0.34 -0.75 4.13 3.85 2nlpA1 VAL 6 HB -0.44 0.03 0.14 -0.04 2.12 1.82 2nlpA1 VAL 6 HG13 -0.15 -0.00 -0.08 -0.04 0.97 0.70 2nlpA1 VAL 6 HG23 -0.31 -0.00 0.02 -0.04 0.95 0.62 2nlpA1 SER 7 H -0.33 0.59 -0.05 -0.55 8.46 8.13 2nlpA1 SER 7 HA -0.19 0.03 0.46 -0.75 4.49 4.03 2nlpA1 SER 7 HB2 -0.23 -0.07 0.10 -0.04 3.95 3.72 2nlpA1 SER 7 HB3 -0.62 -0.03 0.14 -0.04 3.93 3.38 2nlpA1 SER 8 H -0.12 0.38 -0.50 -0.55 8.46 7.68 2nlpA1 SER 8 HA -0.05 0.09 0.63 -0.75 4.49 4.40 2nlpA1 SER 8 HB2 -0.03 -0.09 0.16 -0.04 3.95 3.94 2nlpA1 SER 8 HB3 -0.05 -0.03 0.07 -0.04 3.93 3.88 2nlpA1 GLY 9 H -0.08 0.38 -0.38 -0.55 8.43 7.80 2nlpA1 GLY 9 HA2 -0.05 -0.02 0.31 -0.51 4.01 3.74 2nlpA1 GLY 9 HA3 -0.04 0.10 0.70 -0.51 4.01 4.27 2nlpA1 GLY 10 H -0.07 0.58 0.01 -0.55 8.43 8.41 2nlpA1 GLY 10 HA2 -0.04 0.17 0.40 -0.51 4.01 4.03 2nlpA1 GLY 10 HA3 -0.06 -0.09 0.14 -0.51 4.01 3.49 2nlpA1 GLN 11 H -0.04 0.51 0.27 -0.55 8.47 8.66 2nlpA1 GLN 11 HA -0.04 0.10 0.66 -0.75 4.36 4.33 2nlpA1 GLN 11 HB2 0.01 -0.03 0.07 -0.04 2.15 2.16 2nlpA1 GLN 11 HB3 -0.01 0.10 -0.17 -0.04 2.02 1.91 2nlpA1 GLN 11 HG2 -0.01 0.06 0.03 -0.04 2.40 2.44 2nlpA1 GLN 11 HG3 -0.01 -0.05 -0.39 -0.04 2.39 1.91 2nlpA1 GLN 11 HE21 0.02 -0.02 -0.05 -0.04 6.97 6.87 2nlpA1 GLN 11 HE22 0.01 0.03 -0.05 -0.04 7.69 7.63 2nlpA1 CYS 12 H -0.01 0.14 0.09 -0.55 8.50 8.18 2nlpA1 CYS 12 HA -0.15 0.40 0.73 -0.75 4.58 4.80 2nlpA1 CYS 12 HB2 -0.07 -0.01 0.08 -0.04 2.97 2.94 2nlpA1 CYS 12 HB3 -0.60 -0.04 -0.15 -0.04 2.97 2.14 2nlpA1 LEU 13 H -0.10 0.71 0.25 -0.55 8.37 8.68 2nlpA1 LEU 13 HA 0.09 0.08 0.77 -0.75 4.35 4.53 2nlpA1 LEU 13 HB2 -0.00 0.04 -0.11 -0.04 1.64 1.53 2nlpA1 LEU 13 HB3 0.04 -0.03 -0.15 -0.04 1.64 1.46 2nlpA1 LEU 13 HG 0.01 -0.03 -0.54 -0.04 1.64 1.05 2nlpA1 LEU 13 HD13 0.01 0.02 -0.04 -0.04 0.93 0.89 2nlpA1 LEU 13 HD23 0.06 0.02 -0.00 -0.04 0.89 0.93 2nlpA1 TYR 14 H 0.29 0.13 0.10 -0.55 8.29 8.26 2nlpA1 TYR 14 HA 0.05 0.08 0.53 -0.75 4.56 4.46 2nlpA1 TYR 14 HB2 0.05 -0.06 0.13 -0.04 3.06 3.14 2nlpA1 TYR 14 HB3 0.04 0.07 0.03 -0.04 2.98 3.08 2nlpA1 TYR 14 HD2 0.09 0.08 -0.00 -0.04 7.15 7.27 2nlpA1 TYR 14 HE2 0.09 0.01 -0.07 -0.04 6.85 6.84 2nlpA1 SER 15 H 0.11 -0.01 -0.19 -0.55 8.46 7.83 2nlpA1 SER 15 HA 0.06 0.33 1.07 -0.75 4.49 5.20 2nlpA1 SER 15 HB2 0.04 0.02 0.10 -0.04 3.95 4.07 2nlpA1 SER 15 HB3 0.06 0.03 -0.05 -0.04 3.93 3.93 2nlpA1 ALA 16 H 0.03 0.06 0.08 -0.55 8.40 8.02 2nlpA1 ALA 16 HA 0.00 0.12 0.49 -0.75 4.34 4.20 2nlpA1 ALA 16 HB3 -0.00 0.02 0.00 -0.04 1.41 1.39 2nlpA1 CYS 17 H -0.01 0.11 0.10 -0.55 8.50 8.15 2nlpA1 CYS 17 HA -0.01 0.14 0.63 -0.75 4.58 4.58 2nlpA1 CYS 17 HB2 -0.02 -0.04 -0.02 -0.04 2.97 2.86 2nlpA1 CYS 17 HB3 -0.02 0.06 -0.26 -0.04 2.97 2.72 2nlpA1 PRO 18 HA -0.04 0.04 0.40 -0.51 4.44 4.34 2nlpA1 PRO 18 HB2 -0.01 0.10 0.03 -0.04 2.28 2.35 2nlpA1 PRO 18 HB3 -0.01 -0.01 0.05 -0.04 2.02 2.01 2nlpA1 PRO 18 HG2 0.01 0.08 -0.06 -0.04 2.03 2.01 2nlpA1 PRO 18 HG3 0.01 0.04 -0.00 -0.04 2.03 2.03 2nlpA1 PRO 18 HD2 -0.00 0.04 0.08 -0.04 3.68 3.75 2nlpA1 PRO 18 HD3 0.00 0.17 0.10 -0.04 3.65 3.88 2nlpA1 ILE 19 H -0.11 0.06 0.12 -0.55 8.25 7.77 2nlpA1 ILE 19 HA -0.29 0.05 0.49 -0.75 4.18 3.68 2nlpA1 ILE 19 HB -0.27 -0.00 0.14 -0.04 1.89 1.72 2nlpA1 ILE 19 HG12 -2.16 0.04 -0.06 -0.04 1.49 -0.72 2nlpA1 ILE 19 HG13 -0.60 -0.01 0.11 -0.04 1.21 0.66 2nlpA1 ILE 19 HG23 -0.16 0.00 -0.00 -0.04 0.93 0.73 2nlpA1 ILE 19 HD13 -0.34 0.00 0.01 -0.04 0.88 0.51 2nlpA1 PHE 20 H -0.42 0.09 0.18 -0.55 8.34 7.65 2nlpA1 PHE 20 HA -0.00 -0.03 0.30 -0.75 4.62 4.14 2nlpA1 PHE 20 HB2 -0.00 0.16 0.14 -0.04 3.15 3.40 2nlpA1 PHE 20 HB3 -0.00 -0.02 0.18 -0.04 3.06 3.17 2nlpA1 PHE 20 HD2 -0.00 0.06 -0.07 -0.04 7.28 7.22 2nlpA1 PHE 20 HE2 -0.00 -0.00 -0.03 -0.04 7.38 7.30 2nlpA1 PHE 20 HZ -0.00 -0.01 -0.02 -0.04 7.32 7.25 2nlpA1 THR 21 H -0.01 0.49 -0.24 -0.55 8.28 7.96 2nlpA1 THR 21 HA 0.04 0.14 0.54 -0.75 4.39 4.35 2nlpA1 THR 21 HB 0.01 -0.23 -0.08 -0.04 4.32 3.97 2nlpA1 THR 21 HG23 0.04 0.06 -0.24 -0.04 1.22 1.03 2nlpA1 LYS 22 H 0.00 0.05 0.16 -0.55 8.42 8.08 2nlpA1 LYS 22 HA -0.01 0.17 0.81 -0.75 4.32 4.53 2nlpA1 LYS 22 HB2 -0.00 0.04 0.07 -0.04 1.87 1.93 2nlpA1 LYS 22 HB3 0.01 0.03 -0.23 -0.04 1.79 1.56 2nlpA1 LYS 22 HG2 0.01 -0.08 -0.04 -0.04 1.46 1.30 2nlpA1 LYS 22 HG3 -0.00 0.09 -0.30 -0.04 1.46 1.20 2nlpA1 LYS 22 HD2 0.00 0.01 -0.05 -0.04 1.69 1.61 2nlpA1 LYS 22 HD3 0.01 -0.00 -0.08 -0.04 1.68 1.57 2nlpA1 LYS 22 HE2 0.00 -0.01 -0.03 -0.04 2.99 2.91 2nlpA1 LYS 22 HE3 0.00 -0.00 -0.05 -0.04 2.99 2.90 2nlpA1 ILE 23 H -0.01 0.14 0.15 -0.55 8.25 7.98 2nlpA1 ILE 23 HA -0.02 0.22 0.61 -0.75 4.18 4.23 2nlpA1 ILE 23 HB -0.01 -0.03 0.19 -0.04 1.89 1.99 2nlpA1 ILE 23 HG12 -0.02 0.07 0.02 -0.04 1.49 1.51 2nlpA1 ILE 23 HG13 -0.02 -0.10 0.10 -0.04 1.21 1.14 2nlpA1 ILE 23 HG23 -0.02 -0.02 -0.01 -0.04 0.93 0.83 2nlpA1 ILE 23 HD13 -0.01 0.00 0.05 -0.04 0.88 0.88 2nlpA1 GLU 24 H -0.03 0.80 0.26 -0.55 8.60 9.08 2nlpA1 GLU 24 HA -0.02 0.08 0.71 -0.75 4.29 4.31 2nlpA1 GLU 24 HB2 -0.02 0.00 0.10 -0.04 2.09 2.13 2nlpA1 GLU 24 HB3 -0.02 -0.01 0.10 -0.04 1.99 2.02 2nlpA1 GLU 24 HG2 -0.01 0.05 -0.05 -0.04 2.34 2.29 2nlpA1 GLU 24 HG3 -0.01 -0.04 -0.61 -0.04 2.34 1.64 2nlpA1 GLY 25 H -0.02 0.13 0.01 -0.55 8.43 8.00 2nlpA1 GLY 25 HA2 -0.03 0.01 0.30 -0.51 4.01 3.79 2nlpA1 GLY 25 HA3 -0.03 0.20 0.67 -0.51 4.01 4.34 2nlpA1 THR 26 H -0.05 0.27 0.21 -0.55 8.28 8.16 2nlpA1 THR 26 HA -0.09 0.20 1.03 -0.75 4.39 4.78 2nlpA1 THR 26 HB -0.07 0.03 0.07 -0.04 4.32 4.31 2nlpA1 THR 26 HG23 -0.03 0.02 -0.14 -0.04 1.22 1.02 2nlpA1 CYS 27 H -0.19 0.70 -0.00 -0.55 8.50 8.46 2nlpA1 CYS 27 HA -0.15 0.01 0.55 -0.75 4.58 4.24 2nlpA1 CYS 27 HB2 -0.88 0.03 -0.26 -0.04 2.97 1.82 2nlpA1 CYS 27 HB3 -0.85 -0.11 -0.01 -0.04 2.97 1.97 2nlpA1 TYR 28 H 0.06 0.06 0.13 -0.55 8.29 7.99 2nlpA1 TYR 28 HA -0.01 0.06 0.37 -0.75 4.56 4.23 2nlpA1 TYR 28 HB2 -0.18 0.11 -0.11 -0.04 3.06 2.84 2nlpA1 TYR 28 HB3 0.02 0.09 0.08 -0.04 2.98 3.12 2nlpA1 TYR 28 HD2 -0.31 -0.00 -0.05 -0.04 7.15 6.75 2nlpA1 TYR 28 HE2 -0.17 0.04 -0.06 -0.04 6.85 6.63 2nlpA1 ARG 29 H 0.09 0.03 0.04 -0.55 8.46 8.06 2nlpA1 ARG 29 HA 0.04 0.04 0.28 -0.75 4.34 3.95 2nlpA1 ARG 29 HB2 0.07 0.18 -0.03 -0.04 1.90 2.08 2nlpA1 ARG 29 HB3 0.04 0.05 0.16 -0.04 1.80 2.02 2nlpA1 ARG 29 HG2 0.08 -0.17 -0.17 -0.04 1.67 1.38 2nlpA1 ARG 29 HG3 0.05 0.07 -0.05 -0.04 1.67 1.69 2nlpA1 ARG 29 HD2 0.04 0.06 0.04 -0.04 3.22 3.32 2nlpA1 ARG 29 HD3 0.05 -0.08 0.07 -0.04 3.22 3.22 2nlpA1 GLY 30 H 0.01 -0.10 -0.58 -0.55 8.43 7.21 2nlpA1 GLY 30 HA2 -0.02 -0.04 0.16 -0.51 4.01 3.60 2nlpA1 GLY 30 HA3 0.01 0.07 0.23 -0.51 4.01 3.80 2nlpA1 LYS 31 H 0.03 0.36 -0.41 -0.55 8.42 7.85 2nlpA1 LYS 31 HA 0.05 0.12 0.57 -0.75 4.32 4.29 2nlpA1 LYS 31 HB2 0.17 0.07 0.10 -0.04 1.87 2.16 2nlpA1 LYS 31 HB3 0.22 -0.07 0.10 -0.04 1.79 2.00 2nlpA1 LYS 31 HG2 0.08 -0.03 -0.00 -0.04 1.46 1.47 2nlpA1 LYS 31 HG3 0.08 0.19 0.01 -0.04 1.46 1.70 2nlpA1 LYS 31 HD2 0.12 -0.02 0.02 -0.04 1.69 1.77 2nlpA1 LYS 31 HD3 0.16 -0.05 0.03 -0.04 1.68 1.77 2nlpA1 LYS 31 HE2 0.06 -0.02 0.02 -0.04 2.99 3.01 2nlpA1 LYS 31 HE3 0.06 0.03 0.02 -0.04 2.99 3.05 2nlpA1 ALA 32 H -0.16 0.41 0.02 -0.55 8.40 8.12 2nlpA1 ALA 32 HA -0.22 0.30 0.84 -0.75 4.34 4.50 2nlpA1 ALA 32 HB3 -0.75 -0.05 -0.26 -0.04 1.41 0.30 2nlpA1 LYS 33 H -0.12 0.78 0.23 -0.55 8.42 8.75 2nlpA1 LYS 33 HA -0.08 0.20 0.86 -0.75 4.32 4.55 2nlpA1 LYS 33 HB2 -0.05 -0.04 -0.08 -0.04 1.87 1.66 2nlpA1 LYS 33 HB3 -0.04 -0.03 -0.02 -0.04 1.79 1.66 2nlpA1 LYS 33 HG2 -0.04 -0.03 -0.15 -0.04 1.46 1.21 2nlpA1 LYS 33 HG3 -0.02 0.19 -0.04 -0.04 1.46 1.54 2nlpA1 LYS 33 HD2 -0.01 -0.03 -0.02 -0.04 1.69 1.59 2nlpA1 LYS 33 HD3 -0.02 -0.09 -0.00 -0.04 1.68 1.53 2nlpA1 LYS 33 HE2 0.00 -0.11 -0.00 -0.04 2.99 2.84 2nlpA1 LYS 33 HE3 -0.00 -0.04 -0.02 -0.04 2.99 2.88 2nlpA1 CYS 34 H -0.08 0.57 -0.20 -0.55 8.50 8.24 2nlpA1 CYS 34 HA -0.10 0.15 0.59 -0.75 4.58 4.47 2nlpA1 CYS 34 HB2 -0.10 -0.03 -0.31 -0.04 2.97 2.50 2nlpA1 CYS 34 HB3 -0.06 0.18 -0.27 -0.04 2.97 2.77 2nlpA1 CYS 35 H -0.05 0.73 0.17 -0.55 8.50 8.81 2nlpA1 CYS 35 HA -0.03 0.18 0.67 -0.75 4.58 4.65 2nlpA1 CYS 35 HB2 -0.02 0.02 0.09 -0.04 2.97 3.03 2nlpA1 CYS 35 HB3 -0.01 -0.03 -0.10 -0.04 2.97 2.79 2nlpA1 LYS 36 H -0.01 0.53 0.17 -0.55 8.42 8.55 2nlpA1 LYS 36 HA -0.01 0.26 0.66 -0.75 4.32 4.47 2nlpA1 LYS 36 HB2 -0.02 0.02 0.02 -0.04 1.87 1.85 2nlpA1 LYS 36 HB3 -0.01 0.05 0.03 -0.04 1.79 1.81 2nlpA1 LYS 36 HG2 -0.03 0.10 -0.16 -0.04 1.46 1.33 2nlpA1 LYS 36 HG3 -0.04 -0.10 -0.50 -0.04 1.46 0.79 2nlpA1 LYS 36 HD2 -0.04 0.02 -0.11 -0.04 1.69 1.52 2nlpA1 LYS 36 HD3 -0.02 -0.03 -0.05 -0.04 1.68 1.53 2nlpA1 LYS 36 HE2 -0.04 0.03 -0.07 -0.04 2.99 2.87 2nlpA1 LYS 36 HE3 -0.03 -0.05 -0.03 -0.04 2.99 2.84