============================================================================= 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 78.977 10.726 8.751 -99.200 -91.000 TYR 3 0.840 79.756 4.183 13.647 -99.200 -91.000 TYR 14 0.840 73.270 19.167 5.208 -99.200 -91.000 PHE 20 1.000 67.238 4.355 -9.750 -99.200 -91.000 TYR 28 0.840 76.396 15.266 8.133 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2nlpB1 ASP 1 HA -0.02 0.02 0.22 -0.75 4.63 4.09 2nlpB1 ASP 1 HB2 0.05 -0.16 0.15 -0.04 2.71 2.72 2nlpB1 ASP 1 HB3 0.02 0.10 0.08 -0.04 2.70 2.86 2nlpB1 HIS 2 H 0.08 0.01 0.17 -0.55 8.41 8.13 2nlpB1 HIS 2 HA -0.17 0.10 0.33 -0.75 4.63 4.14 2nlpB1 HIS 2 HB2 -0.20 -0.08 0.17 -0.04 3.26 3.11 2nlpB1 HIS 2 HB3 0.06 -0.03 0.19 -0.04 3.20 3.38 2nlpB1 HIS 2 HD2 0.11 -0.02 -0.08 -0.04 6.97 6.94 2nlpB1 HIS 2 HE1 0.10 0.06 0.00 -0.04 7.75 7.86 2nlpB1 TYR 3 H 0.21 0.04 -0.13 -0.55 8.29 7.87 2nlpB1 TYR 3 HA -0.12 0.09 0.35 -0.75 4.56 4.12 2nlpB1 TYR 3 HB2 0.05 -0.02 0.10 -0.04 3.06 3.14 2nlpB1 TYR 3 HB3 0.00 -0.02 0.07 -0.04 2.98 3.00 2nlpB1 TYR 3 HD2 0.01 0.00 -0.18 -0.04 7.15 6.94 2nlpB1 TYR 3 HE2 -0.00 0.02 -0.04 -0.04 6.85 6.80 2nlpB1 ASN 4 H 0.13 0.12 -0.19 -0.55 8.53 8.04 2nlpB1 ASN 4 HA 0.09 0.05 0.31 -0.75 4.76 4.45 2nlpB1 ASN 4 HB2 0.04 0.17 0.08 -0.04 2.88 3.13 2nlpB1 ASN 4 HB3 0.02 0.04 -0.01 -0.04 2.79 2.80 2nlpB1 ASN 4 HD21 0.03 -0.02 0.00 -0.04 7.03 7.00 2nlpB1 ASN 4 HD22 0.03 0.09 0.02 -0.04 7.74 7.84 2nlpB1 CYS 5 H -0.06 0.54 -0.29 -0.55 8.50 8.14 2nlpB1 CYS 5 HA -0.07 0.04 0.26 -0.75 4.58 4.06 2nlpB1 CYS 5 HB2 -0.10 0.15 -0.12 -0.04 2.97 2.86 2nlpB1 CYS 5 HB3 -0.16 0.02 0.02 -0.04 2.97 2.80 2nlpB1 VAL 6 H -0.26 0.57 -0.03 -0.55 8.24 7.97 2nlpB1 VAL 6 HA -0.14 0.26 0.43 -0.75 4.13 3.93 2nlpB1 VAL 6 HB -0.36 0.02 0.14 -0.04 2.12 1.88 2nlpB1 VAL 6 HG13 -0.15 -0.00 -0.04 -0.04 0.97 0.74 2nlpB1 VAL 6 HG23 -0.32 0.02 0.06 -0.04 0.95 0.67 2nlpB1 SER 7 H -0.23 0.50 -0.15 -0.55 8.46 8.03 2nlpB1 SER 7 HA -0.16 0.03 0.40 -0.75 4.49 4.01 2nlpB1 SER 7 HB2 -0.19 -0.07 0.10 -0.04 3.95 3.75 2nlpB1 SER 7 HB3 -0.40 0.15 0.14 -0.04 3.93 3.78 2nlpB1 SER 8 H -0.08 0.40 -0.40 -0.55 8.46 7.83 2nlpB1 SER 8 HA -0.04 0.08 0.70 -0.75 4.49 4.48 2nlpB1 SER 8 HB2 -0.03 -0.08 0.14 -0.04 3.95 3.94 2nlpB1 SER 8 HB3 -0.03 -0.01 0.10 -0.04 3.93 3.95 2nlpB1 GLY 9 H -0.07 0.50 -0.41 -0.55 8.43 7.90 2nlpB1 GLY 9 HA2 -0.05 0.02 0.32 -0.51 4.01 3.79 2nlpB1 GLY 9 HA3 -0.03 0.02 0.57 -0.51 4.01 4.06 2nlpB1 GLY 10 H -0.06 0.42 -0.12 -0.55 8.43 8.13 2nlpB1 GLY 10 HA2 -0.03 0.22 0.79 -0.51 4.01 4.48 2nlpB1 GLY 10 HA3 -0.04 -0.10 0.08 -0.51 4.01 3.43 2nlpB1 GLN 11 H -0.03 0.67 0.25 -0.55 8.47 8.81 2nlpB1 GLN 11 HA -0.04 0.16 0.71 -0.75 4.36 4.44 2nlpB1 GLN 11 HB2 0.01 -0.03 -0.02 -0.04 2.15 2.07 2nlpB1 GLN 11 HB3 -0.00 0.08 -0.04 -0.04 2.02 2.02 2nlpB1 GLN 11 HG2 -0.00 0.14 0.03 -0.04 2.40 2.53 2nlpB1 GLN 11 HG3 0.00 -0.09 -0.12 -0.04 2.39 2.14 2nlpB1 GLN 11 HE21 0.03 -0.02 -0.06 -0.04 6.97 6.88 2nlpB1 GLN 11 HE22 0.02 0.07 -0.07 -0.04 7.69 7.66 2nlpB1 CYS 12 H -0.00 0.16 0.08 -0.55 8.50 8.19 2nlpB1 CYS 12 HA -0.14 0.31 0.71 -0.75 4.58 4.71 2nlpB1 CYS 12 HB2 0.01 0.00 0.11 -0.04 2.97 3.06 2nlpB1 CYS 12 HB3 -0.48 -0.04 -0.11 -0.04 2.97 2.30 2nlpB1 LEU 13 H -0.12 0.77 0.30 -0.55 8.37 8.78 2nlpB1 LEU 13 HA 0.03 0.12 0.95 -0.75 4.35 4.70 2nlpB1 LEU 13 HB2 -0.01 0.07 -0.01 -0.04 1.64 1.64 2nlpB1 LEU 13 HB3 0.03 -0.08 -0.04 -0.04 1.64 1.50 2nlpB1 LEU 13 HG 0.01 -0.04 -0.58 -0.04 1.64 0.99 2nlpB1 LEU 13 HD13 0.02 0.01 -0.09 -0.04 0.93 0.82 2nlpB1 LEU 13 HD23 0.06 0.04 -0.03 -0.04 0.89 0.91 2nlpB1 TYR 14 H 0.20 0.15 0.16 -0.55 8.29 8.25 2nlpB1 TYR 14 HA 0.05 0.14 0.70 -0.75 4.56 4.70 2nlpB1 TYR 14 HB2 0.05 -0.03 0.14 -0.04 3.06 3.17 2nlpB1 TYR 14 HB3 0.04 0.05 0.11 -0.04 2.98 3.13 2nlpB1 TYR 14 HD2 0.07 0.09 0.03 -0.04 7.15 7.30 2nlpB1 TYR 14 HE2 0.07 0.01 -0.12 -0.04 6.85 6.77 2nlpB1 SER 15 H 0.09 -0.03 -0.20 -0.55 8.46 7.77 2nlpB1 SER 15 HA 0.07 0.17 0.53 -0.75 4.49 4.50 2nlpB1 SER 15 HB2 0.06 -0.05 0.06 -0.04 3.95 3.98 2nlpB1 SER 15 HB3 0.03 0.08 0.12 -0.04 3.93 4.12 2nlpB1 ALA 16 H 0.02 0.06 0.10 -0.55 8.40 8.04 2nlpB1 ALA 16 HA 0.01 0.05 0.55 -0.75 4.34 4.19 2nlpB1 ALA 16 HB3 0.00 0.01 0.05 -0.04 1.41 1.42 2nlpB1 CYS 17 H -0.00 0.04 0.08 -0.55 8.50 8.07 2nlpB1 CYS 17 HA 0.00 0.10 0.24 -0.75 4.58 4.16 2nlpB1 CYS 17 HB2 -0.01 -0.04 -0.01 -0.04 2.97 2.87 2nlpB1 CYS 17 HB3 -0.00 0.10 -0.29 -0.04 2.97 2.73 2nlpB1 PRO 18 HA -0.02 0.00 0.32 -0.51 4.44 4.23 2nlpB1 PRO 18 HB2 0.03 0.19 -0.04 -0.04 2.28 2.42 2nlpB1 PRO 18 HB3 0.02 -0.02 0.08 -0.04 2.02 2.06 2nlpB1 PRO 18 HG2 0.03 0.01 -0.09 -0.04 2.03 1.94 2nlpB1 PRO 18 HG3 0.03 0.04 -0.02 -0.04 2.03 2.04 2nlpB1 PRO 18 HD2 0.01 0.00 0.08 -0.04 3.68 3.73 2nlpB1 PRO 18 HD3 0.01 0.14 0.10 -0.04 3.65 3.87 2nlpB1 ILE 19 H -0.09 0.05 0.15 -0.55 8.25 7.81 2nlpB1 ILE 19 HA -0.21 0.05 0.50 -0.75 4.18 3.77 2nlpB1 ILE 19 HB -0.24 0.00 0.15 -0.04 1.89 1.77 2nlpB1 ILE 19 HG12 -0.93 0.00 -0.02 -0.04 1.49 0.51 2nlpB1 ILE 19 HG13 -1.19 0.00 0.01 -0.04 1.21 -0.01 2nlpB1 ILE 19 HG23 -0.24 0.00 0.00 -0.04 0.93 0.65 2nlpB1 ILE 19 HD13 -0.28 0.01 0.05 -0.04 0.88 0.62 2nlpB1 PHE 20 H -0.26 0.10 0.15 -0.55 8.34 7.78 2nlpB1 PHE 20 HA -0.00 -0.03 0.34 -0.75 4.62 4.17 2nlpB1 PHE 20 HB2 -0.00 0.30 0.30 -0.04 3.15 3.71 2nlpB1 PHE 20 HB3 -0.00 -0.01 0.12 -0.04 3.06 3.12 2nlpB1 PHE 20 HD2 -0.00 0.06 -0.05 -0.04 7.28 7.24 2nlpB1 PHE 20 HE2 -0.00 -0.01 -0.03 -0.04 7.38 7.30 2nlpB1 PHE 20 HZ -0.00 -0.01 -0.03 -0.04 7.32 7.24 2nlpB1 THR 21 H 0.04 0.52 -0.29 -0.55 8.28 8.00 2nlpB1 THR 21 HA 0.05 0.16 0.82 -0.75 4.39 4.66 2nlpB1 THR 21 HB 0.02 -0.17 -0.19 -0.04 4.32 3.94 2nlpB1 THR 21 HG23 0.07 0.07 -0.27 -0.04 1.22 1.05 2nlpB1 LYS 22 H 0.01 0.02 0.17 -0.55 8.42 8.07 2nlpB1 LYS 22 HA -0.00 0.18 0.76 -0.75 4.32 4.50 2nlpB1 LYS 22 HB2 -0.00 0.04 0.10 -0.04 1.87 1.97 2nlpB1 LYS 22 HB3 0.00 0.05 -0.10 -0.04 1.79 1.70 2nlpB1 LYS 22 HG2 0.01 -0.10 0.01 -0.04 1.46 1.34 2nlpB1 LYS 22 HG3 -0.00 0.12 -0.16 -0.04 1.46 1.38 2nlpB1 LYS 22 HD2 0.00 0.00 -0.02 -0.04 1.69 1.63 2nlpB1 LYS 22 HD3 0.01 -0.00 -0.05 -0.04 1.68 1.60 2nlpB1 LYS 22 HE2 0.00 -0.01 -0.02 -0.04 2.99 2.93 2nlpB1 LYS 22 HE3 -0.00 0.07 -0.02 -0.04 2.99 3.00 2nlpB1 ILE 23 H -0.01 0.11 0.15 -0.55 8.25 7.95 2nlpB1 ILE 23 HA -0.02 0.22 0.61 -0.75 4.18 4.24 2nlpB1 ILE 23 HB -0.01 -0.03 0.16 -0.04 1.89 1.97 2nlpB1 ILE 23 HG12 -0.02 -0.04 -0.02 -0.04 1.49 1.37 2nlpB1 ILE 23 HG13 -0.03 0.07 0.26 -0.04 1.21 1.47 2nlpB1 ILE 23 HG23 -0.01 -0.00 0.07 -0.04 0.93 0.94 2nlpB1 ILE 23 HD13 -0.02 0.01 0.04 -0.04 0.88 0.87 2nlpB1 GLU 24 H -0.03 0.68 0.42 -0.55 8.60 9.12 2nlpB1 GLU 24 HA -0.01 0.16 0.71 -0.75 4.29 4.40 2nlpB1 GLU 24 HB2 -0.02 -0.01 -0.05 -0.04 2.09 1.97 2nlpB1 GLU 24 HB3 -0.02 -0.02 0.15 -0.04 1.99 2.07 2nlpB1 GLU 24 HG2 -0.01 0.07 -0.42 -0.04 2.34 1.94 2nlpB1 GLU 24 HG3 -0.01 -0.03 -0.08 -0.04 2.34 2.18 2nlpB1 GLY 25 H -0.03 0.24 0.29 -0.55 8.43 8.38 2nlpB1 GLY 25 HA2 -0.02 0.04 0.32 -0.51 4.01 3.85 2nlpB1 GLY 25 HA3 -0.03 0.17 0.63 -0.51 4.01 4.28 2nlpB1 THR 26 H -0.04 0.32 0.20 -0.55 8.28 8.21 2nlpB1 THR 26 HA -0.09 0.16 0.97 -0.75 4.39 4.68 2nlpB1 THR 26 HB -0.05 0.13 0.09 -0.04 4.32 4.44 2nlpB1 THR 26 HG23 -0.03 0.01 -0.19 -0.04 1.22 0.97 2nlpB1 CYS 27 H -0.19 0.64 0.01 -0.55 8.50 8.41 2nlpB1 CYS 27 HA -0.18 -0.02 0.47 -0.75 4.58 4.10 2nlpB1 CYS 27 HB2 -0.86 0.05 -0.19 -0.04 2.97 1.92 2nlpB1 CYS 27 HB3 -0.95 -0.08 0.03 -0.04 2.97 1.92 2nlpB1 TYR 28 H -0.04 0.06 0.14 -0.55 8.29 7.90 2nlpB1 TYR 28 HA 0.01 0.06 0.35 -0.75 4.56 4.23 2nlpB1 TYR 28 HB2 -0.02 0.12 -0.11 -0.04 3.06 3.00 2nlpB1 TYR 28 HB3 0.08 0.09 0.07 -0.04 2.98 3.19 2nlpB1 TYR 28 HD2 -0.21 0.02 -0.07 -0.04 7.15 6.85 2nlpB1 TYR 28 HE2 -0.25 0.06 -0.06 -0.04 6.85 6.56 2nlpB1 ARG 29 H 0.09 -0.00 0.03 -0.55 8.46 8.03 2nlpB1 ARG 29 HA 0.05 0.04 0.27 -0.75 4.34 3.94 2nlpB1 ARG 29 HB2 0.08 0.16 -0.11 -0.04 1.90 2.00 2nlpB1 ARG 29 HB3 0.05 0.06 0.17 -0.04 1.80 2.04 2nlpB1 ARG 29 HG2 0.08 -0.12 -0.07 -0.04 1.67 1.52 2nlpB1 ARG 29 HG3 0.05 0.06 -0.03 -0.04 1.67 1.72 2nlpB1 ARG 29 HD2 0.04 0.06 0.03 -0.04 3.22 3.30 2nlpB1 ARG 29 HD3 0.05 -0.06 0.06 -0.04 3.22 3.22 2nlpB1 GLY 30 H 0.01 -0.07 -0.48 -0.55 8.43 7.35 2nlpB1 GLY 30 HA2 -0.01 -0.04 0.20 -0.51 4.01 3.65 2nlpB1 GLY 30 HA3 0.02 0.08 0.25 -0.51 4.01 3.85 2nlpB1 LYS 31 H 0.07 0.31 -0.46 -0.55 8.42 7.79 2nlpB1 LYS 31 HA 0.09 0.13 0.64 -0.75 4.32 4.42 2nlpB1 LYS 31 HB2 0.26 0.09 0.10 -0.04 1.87 2.28 2nlpB1 LYS 31 HB3 0.31 -0.07 0.08 -0.04 1.79 2.07 2nlpB1 LYS 31 HG2 0.11 0.18 0.01 -0.04 1.46 1.71 2nlpB1 LYS 31 HG3 0.13 -0.09 0.04 -0.04 1.46 1.50 2nlpB1 LYS 31 HD2 0.10 -0.04 0.05 -0.04 1.69 1.76 2nlpB1 LYS 31 HD3 0.07 0.05 -0.10 -0.04 1.68 1.66 2nlpB1 LYS 31 HE2 0.06 0.03 0.02 -0.04 2.99 3.05 2nlpB1 LYS 31 HE3 0.05 -0.05 0.01 -0.04 2.99 2.97 2nlpB1 ALA 32 H -0.09 0.36 0.04 -0.55 8.40 8.16 2nlpB1 ALA 32 HA -0.23 0.29 0.83 -0.75 4.34 4.48 2nlpB1 ALA 32 HB3 -0.75 -0.05 -0.25 -0.04 1.41 0.32 2nlpB1 LYS 33 H -0.13 0.86 0.30 -0.55 8.42 8.90 2nlpB1 LYS 33 HA -0.07 0.17 0.80 -0.75 4.32 4.46 2nlpB1 LYS 33 HB2 -0.05 0.05 0.05 -0.04 1.87 1.88 2nlpB1 LYS 33 HB3 -0.04 -0.05 -0.04 -0.04 1.79 1.63 2nlpB1 LYS 33 HG2 -0.02 -0.01 -0.10 -0.04 1.46 1.29 2nlpB1 LYS 33 HG3 -0.02 0.16 -0.06 -0.04 1.46 1.50 2nlpB1 LYS 33 HD2 -0.01 0.06 0.03 -0.04 1.69 1.73 2nlpB1 LYS 33 HD3 -0.01 -0.09 0.01 -0.04 1.68 1.55 2nlpB1 LYS 33 HE2 -0.00 0.01 -0.04 -0.04 2.99 2.92 2nlpB1 LYS 33 HE3 0.01 0.06 -0.10 -0.04 2.99 2.92 2nlpB1 CYS 34 H -0.07 0.72 0.07 -0.55 8.50 8.68 2nlpB1 CYS 34 HA -0.09 0.22 0.67 -0.75 4.58 4.63 2nlpB1 CYS 34 HB2 -0.09 0.03 -0.39 -0.04 2.97 2.48 2nlpB1 CYS 34 HB3 -0.05 -0.14 -0.26 -0.04 2.97 2.48 2nlpB1 CYS 35 H -0.04 0.76 0.15 -0.55 8.50 8.82 2nlpB1 CYS 35 HA -0.02 0.23 0.69 -0.75 4.58 4.73 2nlpB1 CYS 35 HB2 -0.01 0.03 0.05 -0.04 2.97 2.99 2nlpB1 CYS 35 HB3 -0.00 -0.02 -0.17 -0.04 2.97 2.75 2nlpB1 LYS 36 H -0.01 0.59 0.16 -0.55 8.42 8.61 2nlpB1 LYS 36 HA -0.01 0.30 0.92 -0.75 4.32 4.78 2nlpB1 LYS 36 HB2 -0.02 -0.05 -0.25 -0.04 1.87 1.51 2nlpB1 LYS 36 HB3 -0.01 0.02 0.01 -0.04 1.79 1.77 2nlpB1 LYS 36 HG2 -0.01 -0.02 -0.00 -0.04 1.46 1.39 2nlpB1 LYS 36 HG3 -0.02 0.12 -0.32 -0.04 1.46 1.21 2nlpB1 LYS 36 HD2 -0.02 0.03 -0.09 -0.04 1.69 1.58 2nlpB1 LYS 36 HD3 -0.01 -0.07 -0.03 -0.04 1.68 1.53 2nlpB1 LYS 36 HE2 -0.01 -0.09 0.01 -0.04 2.99 2.86 2nlpB1 LYS 36 HE3 -0.01 0.02 0.02 -0.04 2.99 2.97