============================================================================= 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 18.353 3.326 -22.155 -99.200 -91.000 HIS 9 0.900 5.811 9.287 -23.284 -99.200 -91.000 TYR 13 0.840 11.095 -0.829 -29.057 -99.200 -91.000 TRP 17 1.040 -1.800 -0.781 -23.378 -99.200 -91.000 TRP6 17 1.020 -0.728 1.195 -22.658 -99.200 -91.000 HIS 23 0.900 -0.092 -8.853 -41.011 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2nvjA7 GLU 1 HA 0.11 -0.03 0.22 -0.75 4.29 3.84 2nvjA7 GLU 1 HB2 0.11 -0.43 -0.05 -0.04 2.09 1.68 2nvjA7 GLU 1 HB3 0.11 0.07 0.08 -0.04 1.99 2.21 2nvjA7 GLU 1 HG2 0.09 0.19 0.04 -0.04 2.34 2.62 2nvjA7 GLU 1 HG3 0.09 -0.04 0.07 -0.04 2.34 2.42 2nvjA7 PHE 2 H 0.22 0.16 0.08 -0.55 8.34 8.24 2nvjA7 PHE 2 HA 0.01 0.16 0.30 -0.75 4.62 4.33 2nvjA7 PHE 2 HB2 0.02 0.06 0.13 -0.04 3.15 3.32 2nvjA7 PHE 2 HB3 -0.00 -0.10 0.10 -0.04 3.06 3.02 2nvjA7 PHE 2 HD2 0.00 -0.02 -0.09 -0.04 7.28 7.13 2nvjA7 PHE 2 HE2 0.00 0.01 -0.02 -0.04 7.38 7.34 2nvjA7 PHE 2 HZ 0.00 0.01 -0.01 -0.04 7.32 7.29 2nvjA7 CYS 3 H 0.17 -0.07 -0.14 -0.55 8.50 7.92 2nvjA7 CYS 3 HA -0.02 0.32 0.67 -0.75 4.58 4.80 2nvjA7 CYS 3 HB2 0.02 -0.38 0.08 -0.04 2.97 2.65 2nvjA7 CYS 3 HB3 0.04 0.15 0.14 -0.04 2.97 3.25 2nvjA7 LEU 4 H 0.02 0.50 -0.69 -0.55 8.37 7.65 2nvjA7 LEU 4 HA 0.05 0.12 0.25 -0.75 4.35 4.01 2nvjA7 LEU 4 HB2 -0.05 0.18 0.02 -0.04 1.64 1.75 2nvjA7 LEU 4 HB3 -0.04 -0.02 0.23 -0.04 1.64 1.77 2nvjA7 LEU 4 HG -0.05 0.06 -0.16 -0.04 1.64 1.44 2nvjA7 LEU 4 HD13 -0.04 -0.01 -0.01 -0.04 0.93 0.83 2nvjA7 LEU 4 HD23 -0.00 0.03 0.05 -0.04 0.89 0.92 2nvjA7 ASN 5 H 0.07 -0.20 -0.37 -0.55 8.53 7.47 2nvjA7 ASN 5 HA 0.13 0.04 0.48 -0.75 4.76 4.65 2nvjA7 ASN 5 HB2 -0.16 0.36 -0.07 -0.04 2.88 2.97 2nvjA7 ASN 5 HB3 -0.04 -0.01 -0.16 -0.04 2.79 2.54 2nvjA7 ASN 5 HD21 -0.02 -0.04 -0.49 -0.04 7.03 6.45 2nvjA7 ASN 5 HD22 0.00 0.06 -0.23 -0.04 7.74 7.54 2nvjA7 CYS 6 H 0.00 0.23 -0.07 -0.55 8.50 8.11 2nvjA7 CYS 6 HA -0.11 0.16 0.13 -0.75 4.58 4.00 2nvjA7 CYS 6 HB2 -0.29 0.12 0.08 -0.04 2.97 2.84 2nvjA7 CYS 6 HB3 -0.07 0.08 0.09 -0.04 2.97 3.02 2nvjA7 VAL 7 H 0.06 -0.29 -0.81 -0.55 8.24 6.65 2nvjA7 VAL 7 HA 0.10 0.38 0.83 -0.75 4.13 4.68 2nvjA7 VAL 7 HB 0.11 -0.27 0.10 -0.04 2.12 2.02 2nvjA7 VAL 7 HG13 0.11 0.08 -0.10 -0.04 0.97 1.02 2nvjA7 VAL 7 HG23 0.12 0.02 -0.05 -0.04 0.95 1.00 2nvjA7 SER 8 H 0.13 -0.12 -0.02 -0.55 8.46 7.91 2nvjA7 SER 8 HA 0.14 0.24 0.48 -0.75 4.49 4.60 2nvjA7 SER 8 HB2 0.09 0.06 0.02 -0.04 3.95 4.08 2nvjA7 SER 8 HB3 0.10 -0.02 0.05 -0.04 3.93 4.01 2nvjA7 HIS 9 H 0.25 -0.05 0.07 -0.55 8.41 8.14 2nvjA7 HIS 9 HA 0.06 0.13 0.44 -0.75 4.63 4.49 2nvjA7 HIS 9 HB2 0.02 -0.13 0.21 -0.04 3.26 3.32 2nvjA7 HIS 9 HB3 0.01 0.05 0.05 -0.04 3.20 3.27 2nvjA7 HIS 9 HD2 0.02 0.01 0.04 -0.04 6.97 6.98 2nvjA7 HIS 9 HE1 0.02 0.01 -0.03 -0.04 7.75 7.71 2nvjA7 THR 10 H 0.12 0.19 -0.53 -0.55 8.28 7.52 2nvjA7 THR 10 HA 0.05 0.15 0.58 -0.75 4.39 4.42 2nvjA7 THR 10 HB 0.11 0.09 -0.21 -0.04 4.32 4.27 2nvjA7 THR 10 HG23 0.12 -0.03 0.02 -0.04 1.22 1.29 2nvjA7 ALA 11 H 0.13 0.12 -0.52 -0.55 8.40 7.59 2nvjA7 ALA 11 HA 0.31 0.10 0.38 -0.75 4.34 4.37 2nvjA7 ALA 11 HB3 -0.18 0.04 -0.03 -0.04 1.41 1.19 2nvjA7 SER 12 H 0.05 0.72 0.44 -0.55 8.46 9.12 2nvjA7 SER 12 HA 0.10 0.16 0.53 -0.75 4.49 4.53 2nvjA7 SER 12 HB2 0.02 -0.00 0.28 -0.04 3.95 4.20 2nvjA7 SER 12 HB3 0.07 -0.04 0.02 -0.04 3.93 3.94 2nvjA7 TYR 13 H 0.22 0.07 -0.52 -0.55 8.29 7.50 2nvjA7 TYR 13 HA 0.03 0.07 0.27 -0.75 4.56 4.18 2nvjA7 TYR 13 HB2 0.04 -0.08 0.03 -0.04 3.06 3.00 2nvjA7 TYR 13 HB3 0.05 0.14 0.04 -0.04 2.98 3.17 2nvjA7 TYR 13 HD2 0.02 -0.02 0.06 -0.04 7.15 7.17 2nvjA7 TYR 13 HE2 -0.00 -0.03 0.02 -0.04 6.85 6.80 2nvjA7 LEU 14 H 0.19 0.33 -0.59 -0.55 8.37 7.76 2nvjA7 LEU 14 HA 0.13 0.11 0.93 -0.75 4.35 4.77 2nvjA7 LEU 14 HB2 0.10 -0.10 0.04 -0.04 1.64 1.63 2nvjA7 LEU 14 HB3 0.16 0.17 -0.03 -0.04 1.64 1.89 2nvjA7 LEU 14 HG 0.21 0.33 0.11 -0.04 1.64 2.25 2nvjA7 LEU 14 HD13 0.05 -0.04 -0.22 -0.04 0.93 0.68 2nvjA7 LEU 14 HD23 0.21 -0.05 0.10 -0.04 0.89 1.11 2nvjA7 ARG 15 H 0.15 0.44 0.11 -0.55 8.46 8.61 2nvjA7 ARG 15 HA 0.05 0.06 0.35 -0.75 4.34 4.04 2nvjA7 ARG 15 HB2 0.04 -0.08 0.10 -0.04 1.90 1.92 2nvjA7 ARG 15 HB3 0.04 0.13 -0.17 -0.04 1.80 1.76 2nvjA7 ARG 15 HG2 0.16 0.00 -0.21 -0.04 1.67 1.59 2nvjA7 ARG 15 HG3 0.17 0.01 -0.64 -0.04 1.67 1.17 2nvjA7 ARG 15 HD2 -0.06 -0.00 -0.09 -0.04 3.22 3.03 2nvjA7 ARG 15 HD3 -0.09 -0.01 -0.11 -0.04 3.22 2.96 2nvjA7 LEU 16 H 0.06 0.13 0.08 -0.55 8.37 8.09 2nvjA7 LEU 16 HA 0.08 0.08 0.53 -0.75 4.35 4.29 2nvjA7 LEU 16 HB2 0.06 -0.00 0.22 -0.04 1.64 1.88 2nvjA7 LEU 16 HB3 0.06 -0.00 0.07 -0.04 1.64 1.73 2nvjA7 LEU 16 HG 0.03 -0.01 0.09 -0.04 1.64 1.70 2nvjA7 LEU 16 HD13 0.02 0.00 0.03 -0.04 0.93 0.94 2nvjA7 LEU 16 HD23 0.02 0.02 -0.00 -0.04 0.89 0.88 2nvjA7 TRP 17 H 0.18 0.39 0.20 -0.55 7.97 8.19 2nvjA7 TRP 17 HA 0.01 0.05 0.57 -0.75 4.62 4.50 2nvjA7 TRP 17 HB2 0.01 0.10 -0.38 -0.04 3.23 2.92 2nvjA7 TRP 17 HB3 0.01 0.07 -0.22 -0.04 3.23 3.05 2nvjA7 TRP 17 HD1 0.00 -0.00 0.07 -0.04 7.22 7.25 2nvjA7 TRP 17 HE1 -0.00 -0.00 -0.01 -0.04 10.20 10.15 2nvjA7 TRP 17 HE3 0.01 0.03 -0.07 -0.04 7.59 7.51 2nvjA7 TRP 17 HZ2 -0.01 -0.01 -0.03 -0.04 7.44 7.36 2nvjA7 TRP 17 HZ3 -0.02 0.06 -0.00 -0.04 7.13 7.12 2nvjA7 TRP 17 HH2 -0.03 0.00 -0.03 -0.04 7.19 7.09 2nvjA7 ALA 18 H -0.14 0.18 0.06 -0.55 8.40 7.96 2nvjA7 ALA 18 HA -0.34 0.05 0.41 -0.75 4.34 3.70 2nvjA7 ALA 18 HB3 -0.83 0.05 0.02 -0.04 1.41 0.61 2nvjA7 LEU 19 H -0.16 0.48 0.44 -0.55 8.37 8.58 2nvjA7 LEU 19 HA -0.06 0.15 0.57 -0.75 4.35 4.25 2nvjA7 LEU 19 HB2 -0.03 -0.03 0.32 -0.04 1.64 1.86 2nvjA7 LEU 19 HB3 -0.02 -0.00 0.23 -0.04 1.64 1.81 2nvjA7 LEU 19 HG -0.13 -0.03 0.13 -0.04 1.64 1.57 2nvjA7 LEU 19 HD13 -0.02 0.05 0.14 -0.04 0.93 1.05 2nvjA7 LEU 19 HD23 -0.06 0.01 -0.03 -0.04 0.89 0.76 2nvjA7 SER 20 H -0.03 0.29 -0.68 -0.55 8.46 7.50 2nvjA7 SER 20 HA 0.01 0.09 0.47 -0.75 4.49 4.31 2nvjA7 SER 20 HB2 0.04 -0.10 -0.19 -0.04 3.95 3.66 2nvjA7 SER 20 HB3 0.02 0.05 -0.11 -0.04 3.93 3.84 2nvjA7 LEU 21 H 0.01 0.09 0.13 -0.55 8.37 8.06 2nvjA7 LEU 21 HA 0.03 0.17 0.68 -0.75 4.35 4.48 2nvjA7 LEU 21 HB2 -0.01 -0.02 0.04 -0.04 1.64 1.61 2nvjA7 LEU 21 HB3 -0.00 0.04 0.10 -0.04 1.64 1.73 2nvjA7 LEU 21 HG -0.01 -0.01 0.01 -0.04 1.64 1.58 2nvjA7 LEU 21 HD13 -0.06 0.02 0.03 -0.04 0.93 0.88 2nvjA7 LEU 21 HD23 0.00 0.03 -0.05 -0.04 0.89 0.82 2nvjA7 ALA 22 H 0.12 0.15 0.18 -0.55 8.40 8.31 2nvjA7 ALA 22 HA 0.05 0.20 0.76 -0.75 4.34 4.60 2nvjA7 ALA 22 HB3 0.04 0.01 0.06 -0.04 1.41 1.48 2nvjA7 HIS 23 H 0.18 0.13 0.05 -0.55 8.41 8.23 2nvjA7 HIS 23 HA -0.00 0.14 0.61 -0.75 4.63 4.62 2nvjA7 HIS 23 HB2 -0.00 -0.14 0.07 -0.04 3.26 3.15 2nvjA7 HIS 23 HB3 -0.00 0.12 -0.19 -0.04 3.20 3.09 2nvjA7 HIS 23 HD2 -0.00 -0.16 0.05 -0.04 6.97 6.81 2nvjA7 HIS 23 HE1 -0.00 0.11 -0.08 -0.04 7.75 7.73 2nvjA7 ALA 24 H 0.01 0.11 0.12 -0.55 8.40 8.09 2nvjA7 ALA 24 HA -0.14 0.22 0.80 -0.75 4.34 4.46 2nvjA7 ALA 24 HB3 -0.04 0.01 0.04 -0.04 1.41 1.39 2nvjA7 GLN 25 H -0.02 -0.05 -0.01 -0.55 8.47 7.85 2nvjA7 GLN 25 HA -0.05 0.30 0.71 -0.75 4.36 4.56 2nvjA7 GLN 25 HB2 -0.00 0.03 -0.04 -0.04 2.15 2.10 2nvjA7 GLN 25 HB3 0.04 -0.02 0.07 -0.04 2.02 2.07 2nvjA7 GLN 25 HG2 0.05 0.00 0.03 -0.04 2.40 2.44 2nvjA7 GLN 25 HG3 0.01 0.04 0.04 -0.04 2.39 2.44 2nvjA7 GLN 25 HE21 0.03 -0.01 0.01 -0.04 6.97 6.97 2nvjA7 GLN 25 HE22 0.02 0.01 0.01 -0.04 7.69 7.68