============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. PHE 2 1.000 22.036 1.195 -26.395 -99.200 -91.000 HIS 9 0.900 10.114 8.307 -23.885 -99.200 -91.000 TYR 13 0.840 10.573 -3.328 -28.364 -99.200 -91.000 TRP 17 1.040 10.105 -7.928 -23.836 -99.200 -91.000 TRP6 17 1.020 11.244 -5.863 -23.786 -99.200 -91.000 HIS 23 0.900 12.524 -7.766 -39.402 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2nvjA9 GLU 1 HA 0.16 -0.02 0.22 -0.75 4.29 3.89 2nvjA9 GLU 1 HB2 0.07 -0.26 0.02 -0.04 2.09 1.88 2nvjA9 GLU 1 HB3 0.11 0.11 0.02 -0.04 1.99 2.19 2nvjA9 GLU 1 HG2 0.00 0.22 0.05 -0.04 2.34 2.57 2nvjA9 GLU 1 HG3 -0.04 -0.02 0.01 -0.04 2.34 2.24 2nvjA9 PHE 2 H 0.23 0.14 0.10 -0.55 8.34 8.26 2nvjA9 PHE 2 HA 0.01 0.22 0.47 -0.75 4.62 4.56 2nvjA9 PHE 2 HB2 0.03 0.05 0.09 -0.04 3.15 3.27 2nvjA9 PHE 2 HB3 0.01 -0.04 0.07 -0.04 3.06 3.06 2nvjA9 PHE 2 HD2 0.00 -0.01 -0.06 -0.04 7.28 7.17 2nvjA9 PHE 2 HE2 -0.00 0.01 -0.01 -0.04 7.38 7.34 2nvjA9 PHE 2 HZ -0.00 0.01 0.00 -0.04 7.32 7.29 2nvjA9 CYS 3 H 0.09 -0.04 -0.07 -0.55 8.50 7.93 2nvjA9 CYS 3 HA -0.10 0.29 0.56 -0.75 4.58 4.58 2nvjA9 CYS 3 HB2 0.02 0.14 0.06 -0.04 2.97 3.15 2nvjA9 CYS 3 HB3 -0.03 -0.39 0.12 -0.04 2.97 2.64 2nvjA9 LEU 4 H -0.07 0.10 -0.55 -0.55 8.37 7.31 2nvjA9 LEU 4 HA -0.17 0.06 0.23 -0.75 4.35 3.71 2nvjA9 LEU 4 HB2 -0.13 0.23 0.18 -0.04 1.64 1.88 2nvjA9 LEU 4 HB3 -0.15 -0.02 0.21 -0.04 1.64 1.64 2nvjA9 LEU 4 HG -0.15 0.07 -0.32 -0.04 1.64 1.20 2nvjA9 LEU 4 HD13 -0.10 -0.00 -0.02 -0.04 0.93 0.77 2nvjA9 LEU 4 HD23 -0.08 0.01 0.03 -0.04 0.89 0.80 2nvjA9 ASN 5 H -0.11 -0.22 -0.18 -0.55 8.53 7.46 2nvjA9 ASN 5 HA -0.10 0.04 0.45 -0.75 4.76 4.40 2nvjA9 ASN 5 HB2 -0.07 0.38 0.02 -0.04 2.88 3.17 2nvjA9 ASN 5 HB3 -0.04 -0.02 -0.19 -0.04 2.79 2.50 2nvjA9 ASN 5 HD21 0.09 0.02 0.06 -0.04 7.03 7.17 2nvjA9 ASN 5 HD22 0.12 0.04 0.12 -0.04 7.74 7.98 2nvjA9 CYS 6 H -0.05 0.05 -0.03 -0.55 8.50 7.92 2nvjA9 CYS 6 HA -0.08 0.22 0.00 -0.75 4.58 3.97 2nvjA9 CYS 6 HB2 -0.08 -0.11 0.05 -0.04 2.97 2.78 2nvjA9 CYS 6 HB3 -0.20 0.10 0.09 -0.04 2.97 2.92 2nvjA9 VAL 7 H 0.02 -0.29 -0.68 -0.55 8.24 6.74 2nvjA9 VAL 7 HA 0.24 0.33 0.96 -0.75 4.13 4.90 2nvjA9 VAL 7 HB 0.14 -0.22 0.06 -0.04 2.12 2.06 2nvjA9 VAL 7 HG13 0.44 0.06 -0.14 -0.04 0.97 1.28 2nvjA9 VAL 7 HG23 0.16 0.02 -0.13 -0.04 0.95 0.96 2nvjA9 SER 8 H 0.10 -0.15 -0.04 -0.55 8.46 7.82 2nvjA9 SER 8 HA 0.17 0.24 0.88 -0.75 4.49 5.03 2nvjA9 SER 8 HB2 0.14 -0.03 0.06 -0.04 3.95 4.08 2nvjA9 SER 8 HB3 0.16 0.08 0.03 -0.04 3.93 4.16 2nvjA9 HIS 9 H 0.16 -0.13 -0.04 -0.55 8.41 7.86 2nvjA9 HIS 9 HA 0.03 0.13 0.42 -0.75 4.63 4.46 2nvjA9 HIS 9 HB2 0.02 -0.14 0.32 -0.04 3.26 3.42 2nvjA9 HIS 9 HB3 0.02 0.07 0.20 -0.04 3.20 3.44 2nvjA9 HIS 9 HD2 0.03 -0.14 -0.25 -0.04 6.97 6.57 2nvjA9 HIS 9 HE1 0.00 0.03 -0.01 -0.04 7.75 7.73 2nvjA9 THR 10 H 0.13 0.47 -0.11 -0.55 8.28 8.22 2nvjA9 THR 10 HA 0.07 0.24 0.73 -0.75 4.39 4.68 2nvjA9 THR 10 HB 0.08 0.21 -0.17 -0.04 4.32 4.40 2nvjA9 THR 10 HG23 0.21 -0.05 -0.39 -0.04 1.22 0.95 2nvjA9 ALA 11 H 0.11 0.21 0.11 -0.55 8.40 8.29 2nvjA9 ALA 11 HA 0.07 0.07 0.36 -0.75 4.34 4.09 2nvjA9 ALA 11 HB3 0.04 0.08 0.08 -0.04 1.41 1.57 2nvjA9 SER 12 H 0.11 -0.01 -1.05 -0.55 8.46 6.96 2nvjA9 SER 12 HA 0.07 0.26 0.87 -0.75 4.49 4.93 2nvjA9 SER 12 HB2 0.06 0.11 0.00 -0.04 3.95 4.09 2nvjA9 SER 12 HB3 0.10 -0.07 0.09 -0.04 3.93 4.00 2nvjA9 TYR 13 H 0.22 0.09 0.02 -0.55 8.29 8.07 2nvjA9 TYR 13 HA 0.05 0.10 0.32 -0.75 4.56 4.28 2nvjA9 TYR 13 HB2 0.03 0.04 0.12 -0.04 3.06 3.20 2nvjA9 TYR 13 HB3 0.09 -0.03 0.07 -0.04 2.98 3.08 2nvjA9 TYR 13 HD2 0.07 0.03 0.01 -0.04 7.15 7.21 2nvjA9 TYR 13 HE2 -0.17 0.05 -0.03 -0.04 6.85 6.65 2nvjA9 LEU 14 H 0.28 -0.03 -0.21 -0.55 8.37 7.87 2nvjA9 LEU 14 HA 0.52 0.12 0.45 -0.75 4.35 4.69 2nvjA9 LEU 14 HB2 0.30 0.48 0.22 -0.04 1.64 2.60 2nvjA9 LEU 14 HB3 0.16 -0.11 0.04 -0.04 1.64 1.68 2nvjA9 LEU 14 HG 0.00 0.04 -0.08 -0.04 1.64 1.56 2nvjA9 LEU 14 HD13 -0.07 -0.01 0.01 -0.04 0.93 0.82 2nvjA9 LEU 14 HD23 0.06 -0.02 0.01 -0.04 0.89 0.89 2nvjA9 ARG 15 H 0.12 -0.02 -0.69 -0.55 8.46 7.32 2nvjA9 ARG 15 HA 0.04 0.11 0.51 -0.75 4.34 4.24 2nvjA9 ARG 15 HB2 0.05 -0.05 0.03 -0.04 1.90 1.88 2nvjA9 ARG 15 HB3 0.06 0.10 0.10 -0.04 1.80 2.02 2nvjA9 ARG 15 HG2 0.03 -0.01 -0.12 -0.04 1.67 1.53 2nvjA9 ARG 15 HG3 0.02 -0.03 0.07 -0.04 1.67 1.69 2nvjA9 ARG 15 HD2 0.02 -0.05 0.02 -0.04 3.22 3.17 2nvjA9 ARG 15 HD3 0.02 -0.05 0.05 -0.04 3.22 3.19 2nvjA9 LEU 16 H 0.08 0.56 -0.04 -0.55 8.37 8.43 2nvjA9 LEU 16 HA 0.05 0.11 0.73 -0.75 4.35 4.49 2nvjA9 LEU 16 HB2 0.01 -0.08 0.10 -0.04 1.64 1.63 2nvjA9 LEU 16 HB3 0.01 0.11 -0.00 -0.04 1.64 1.72 2nvjA9 LEU 16 HG 0.04 0.05 0.05 -0.04 1.64 1.74 2nvjA9 LEU 16 HD13 0.02 -0.01 -0.05 -0.04 0.93 0.84 2nvjA9 LEU 16 HD23 0.02 0.00 -0.03 -0.04 0.89 0.84 2nvjA9 TRP 17 H -0.00 0.21 0.04 -0.55 7.97 7.67 2nvjA9 TRP 17 HA -0.41 0.08 0.41 -0.75 4.62 3.94 2nvjA9 TRP 17 HB2 -0.13 0.11 -0.36 -0.04 3.23 2.81 2nvjA9 TRP 17 HB3 -0.10 0.11 0.12 -0.04 3.23 3.32 2nvjA9 TRP 17 HD1 -0.07 -0.02 -0.11 -0.04 7.22 6.98 2nvjA9 TRP 17 HE1 -0.04 -0.04 -0.02 -0.04 10.20 10.06 2nvjA9 TRP 17 HE3 -0.24 0.15 0.05 -0.04 7.59 7.50 2nvjA9 TRP 17 HZ2 0.01 -0.03 -0.01 -0.04 7.44 7.38 2nvjA9 TRP 17 HZ3 0.15 -0.07 -0.04 -0.04 7.13 7.13 2nvjA9 TRP 17 HH2 0.11 -0.07 -0.01 -0.04 7.19 7.17 2nvjA9 ALA 18 H 0.10 0.76 -0.47 -0.55 8.40 8.24 2nvjA9 ALA 18 HA -0.06 0.08 0.84 -0.75 4.34 4.44 2nvjA9 ALA 18 HB3 0.04 0.02 0.07 -0.04 1.41 1.50 2nvjA9 LEU 19 H -0.06 0.15 0.13 -0.55 8.37 8.06 2nvjA9 LEU 19 HA -0.04 -0.01 0.31 -0.75 4.35 3.85 2nvjA9 LEU 19 HB2 -0.02 0.25 -0.07 -0.04 1.64 1.76 2nvjA9 LEU 19 HB3 -0.02 0.00 0.18 -0.04 1.64 1.76 2nvjA9 LEU 19 HG -0.01 -0.06 -0.18 -0.04 1.64 1.35 2nvjA9 LEU 19 HD13 -0.00 0.01 -0.04 -0.04 0.93 0.86 2nvjA9 LEU 19 HD23 -0.01 -0.01 0.04 -0.04 0.89 0.87 2nvjA9 SER 20 H -0.14 0.12 -0.62 -0.55 8.46 7.27 2nvjA9 SER 20 HA -0.04 0.14 0.47 -0.75 4.49 4.30 2nvjA9 SER 20 HB2 -0.40 0.11 -0.07 -0.04 3.95 3.55 2nvjA9 SER 20 HB3 -0.10 -0.04 0.07 -0.04 3.93 3.82 2nvjA9 LEU 21 H -0.09 -0.13 -0.31 -0.55 8.37 7.30 2nvjA9 LEU 21 HA -0.05 -0.04 0.27 -0.75 4.35 3.77 2nvjA9 LEU 21 HB2 -0.12 0.33 0.01 -0.04 1.64 1.82 2nvjA9 LEU 21 HB3 -0.26 -0.11 0.13 -0.04 1.64 1.35 2nvjA9 LEU 21 HG -0.08 0.10 -0.43 -0.04 1.64 1.19 2nvjA9 LEU 21 HD13 -0.19 0.01 -0.02 -0.04 0.93 0.68 2nvjA9 LEU 21 HD23 -0.06 -0.03 -0.02 -0.04 0.89 0.73 2nvjA9 ALA 22 H 0.06 0.14 0.12 -0.55 8.40 8.17 2nvjA9 ALA 22 HA 0.01 0.22 0.78 -0.75 4.34 4.61 2nvjA9 ALA 22 HB3 0.04 0.00 0.08 -0.04 1.41 1.50 2nvjA9 HIS 23 H -0.06 0.12 -0.15 -0.55 8.41 7.77 2nvjA9 HIS 23 HA -0.02 0.12 0.62 -0.75 4.63 4.59 2nvjA9 HIS 23 HB2 -0.01 -0.02 -0.01 -0.04 3.26 3.18 2nvjA9 HIS 23 HB3 -0.01 0.10 -0.15 -0.04 3.20 3.09 2nvjA9 HIS 23 HD2 -0.01 -0.14 -0.03 -0.04 6.97 6.73 2nvjA9 HIS 23 HE1 -0.01 0.03 -0.07 -0.04 7.75 7.66 2nvjA9 ALA 24 H 0.01 0.14 0.07 -0.55 8.40 8.08 2nvjA9 ALA 24 HA -0.08 0.18 0.57 -0.75 4.34 4.26 2nvjA9 ALA 24 HB3 -0.02 0.00 0.07 -0.04 1.41 1.42 2nvjA9 GLN 25 H 0.04 0.10 -0.06 -0.55 8.47 8.01 2nvjA9 GLN 25 HA 0.05 0.29 0.54 -0.75 4.36 4.48 2nvjA9 GLN 25 HB2 0.02 0.06 -0.14 -0.04 2.15 2.05 2nvjA9 GLN 25 HB3 0.03 -0.02 0.03 -0.04 2.02 2.01 2nvjA9 GLN 25 HG2 0.04 -0.01 0.02 -0.04 2.40 2.41 2nvjA9 GLN 25 HG3 0.03 0.05 0.03 -0.04 2.39 2.46 2nvjA9 GLN 25 HE21 0.02 -0.01 0.00 -0.04 6.97 6.94 2nvjA9 GLN 25 HE22 0.01 0.01 -0.00 -0.04 7.69 7.66