============================================================================= 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 14.936 5.663 -17.404 -99.200 -91.000 HIS 9 0.900 3.363 9.365 -28.006 -99.200 -91.000 TYR 13 0.840 11.594 -1.471 -27.033 -99.200 -91.000 TRP 17 1.040 -2.880 -1.967 -27.488 -99.200 -91.000 TRP6 17 1.020 -4.759 -3.212 -26.789 -99.200 -91.000 HIS 23 0.900 -6.561 -14.181 -25.424 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2nvjA12 GLU 1 HA 0.09 -0.22 0.23 -0.75 4.29 3.64 2nvjA12 GLU 1 HB2 0.04 0.06 0.05 -0.04 2.09 2.20 2nvjA12 GLU 1 HB3 0.03 0.15 0.06 -0.04 1.99 2.19 2nvjA12 GLU 1 HG2 0.03 0.18 -0.07 -0.04 2.34 2.44 2nvjA12 GLU 1 HG3 0.02 -0.04 -0.20 -0.04 2.34 2.07 2nvjA12 PHE 2 H 0.19 -0.05 0.14 -0.55 8.34 8.07 2nvjA12 PHE 2 HA 0.01 0.33 0.90 -0.75 4.62 5.10 2nvjA12 PHE 2 HB2 0.02 0.08 -0.00 -0.04 3.15 3.21 2nvjA12 PHE 2 HB3 0.02 -0.06 0.07 -0.04 3.06 3.05 2nvjA12 PHE 2 HD2 0.01 -0.00 -0.05 -0.04 7.28 7.20 2nvjA12 PHE 2 HE2 0.01 0.01 -0.00 -0.04 7.38 7.35 2nvjA12 PHE 2 HZ 0.01 0.01 0.00 -0.04 7.32 7.30 2nvjA12 CYS 3 H 0.10 -0.17 0.12 -0.55 8.50 8.01 2nvjA12 CYS 3 HA -0.11 0.39 0.73 -0.75 4.58 4.84 2nvjA12 CYS 3 HB2 0.12 0.13 -0.00 -0.04 2.97 3.17 2nvjA12 CYS 3 HB3 0.04 -0.41 0.13 -0.04 2.97 2.69 2nvjA12 LEU 4 H -0.01 0.07 -0.30 -0.55 8.37 7.57 2nvjA12 LEU 4 HA -0.01 0.09 0.20 -0.75 4.35 3.87 2nvjA12 LEU 4 HB2 -0.06 0.19 -0.23 -0.04 1.64 1.51 2nvjA12 LEU 4 HB3 -0.04 0.03 0.21 -0.04 1.64 1.79 2nvjA12 LEU 4 HG -0.04 0.02 -0.03 -0.04 1.64 1.54 2nvjA12 LEU 4 HD13 -0.11 -0.01 -0.26 -0.04 0.93 0.51 2nvjA12 LEU 4 HD23 -0.06 0.01 -0.03 -0.04 0.89 0.78 2nvjA12 ASN 5 H 0.03 -0.24 -0.29 -0.55 8.53 7.48 2nvjA12 ASN 5 HA 0.07 0.07 0.51 -0.75 4.76 4.66 2nvjA12 ASN 5 HB2 -0.08 0.38 0.09 -0.04 2.88 3.22 2nvjA12 ASN 5 HB3 -0.03 0.06 -0.20 -0.04 2.79 2.58 2nvjA12 ASN 5 HD21 0.00 -0.03 -0.36 -0.04 7.03 6.61 2nvjA12 ASN 5 HD22 0.04 0.06 -0.19 -0.04 7.74 7.61 2nvjA12 CYS 6 H 0.02 0.26 -0.07 -0.55 8.50 8.16 2nvjA12 CYS 6 HA 0.02 0.15 0.08 -0.75 4.58 4.08 2nvjA12 CYS 6 HB2 0.03 -0.05 0.04 -0.04 2.97 2.95 2nvjA12 CYS 6 HB3 -0.07 0.10 0.11 -0.04 2.97 3.06 2nvjA12 VAL 7 H 0.08 -0.27 -0.58 -0.55 8.24 6.91 2nvjA12 VAL 7 HA 0.12 0.33 1.00 -0.75 4.13 4.83 2nvjA12 VAL 7 HB 0.10 -0.26 0.15 -0.04 2.12 2.07 2nvjA12 VAL 7 HG13 0.07 0.07 -0.08 -0.04 0.97 1.00 2nvjA12 VAL 7 HG23 0.14 0.02 -0.06 -0.04 0.95 1.01 2nvjA12 SER 8 H 0.07 -0.20 0.03 -0.55 8.46 7.81 2nvjA12 SER 8 HA 0.04 0.26 0.61 -0.75 4.49 4.63 2nvjA12 SER 8 HB2 0.06 -0.10 0.08 -0.04 3.95 3.96 2nvjA12 SER 8 HB3 0.03 0.12 0.02 -0.04 3.93 4.06 2nvjA12 HIS 9 H 0.14 -0.03 0.12 -0.55 8.41 8.09 2nvjA12 HIS 9 HA 0.02 0.16 0.45 -0.75 4.63 4.50 2nvjA12 HIS 9 HB2 0.01 -0.04 0.12 -0.04 3.26 3.32 2nvjA12 HIS 9 HB3 0.01 -0.02 0.17 -0.04 3.20 3.32 2nvjA12 HIS 9 HD2 0.02 -0.01 -0.21 -0.04 6.97 6.72 2nvjA12 HIS 9 HE1 0.01 0.00 0.01 -0.04 7.75 7.73 2nvjA12 THR 10 H 0.13 0.31 -0.12 -0.55 8.28 8.05 2nvjA12 THR 10 HA 0.10 0.16 0.58 -0.75 4.39 4.47 2nvjA12 THR 10 HB 0.10 0.09 -0.11 -0.04 4.32 4.35 2nvjA12 THR 10 HG23 0.09 -0.03 -0.06 -0.04 1.22 1.17 2nvjA12 ALA 11 H 0.09 0.02 -0.47 -0.55 8.40 7.49 2nvjA12 ALA 11 HA 0.07 0.22 0.40 -0.75 4.34 4.28 2nvjA12 ALA 11 HB3 0.05 0.08 -0.03 -0.04 1.41 1.47 2nvjA12 SER 12 H 0.13 0.88 0.43 -0.55 8.46 9.35 2nvjA12 SER 12 HA 0.15 0.21 0.41 -0.75 4.49 4.51 2nvjA12 SER 12 HB2 0.13 0.15 0.28 -0.04 3.95 4.47 2nvjA12 SER 12 HB3 0.11 -0.09 0.02 -0.04 3.93 3.93 2nvjA12 TYR 13 H 0.21 0.06 -0.39 -0.55 8.29 7.62 2nvjA12 TYR 13 HA 0.04 0.04 0.33 -0.75 4.56 4.21 2nvjA12 TYR 13 HB2 0.04 -0.03 0.04 -0.04 3.06 3.07 2nvjA12 TYR 13 HB3 0.04 0.03 -0.00 -0.04 2.98 3.01 2nvjA12 TYR 13 HD2 0.03 0.01 -0.08 -0.04 7.15 7.07 2nvjA12 TYR 13 HE2 0.02 -0.02 -0.02 -0.04 6.85 6.79 2nvjA12 LEU 14 H 0.14 0.35 -0.24 -0.55 8.37 8.07 2nvjA12 LEU 14 HA -0.08 0.13 0.80 -0.75 4.35 4.45 2nvjA12 LEU 14 HB2 0.16 -0.07 0.05 -0.04 1.64 1.73 2nvjA12 LEU 14 HB3 0.09 0.08 0.17 -0.04 1.64 1.93 2nvjA12 LEU 14 HG 0.03 0.01 -0.16 -0.04 1.64 1.48 2nvjA12 LEU 14 HD13 0.01 -0.00 0.05 -0.04 0.93 0.95 2nvjA12 LEU 14 HD23 0.05 -0.02 -0.00 -0.04 0.89 0.88 2nvjA12 ARG 15 H 0.07 0.71 0.16 -0.55 8.46 8.85 2nvjA12 ARG 15 HA 0.04 0.12 0.87 -0.75 4.34 4.61 2nvjA12 ARG 15 HB2 0.06 0.03 0.03 -0.04 1.90 1.97 2nvjA12 ARG 15 HB3 0.06 -0.01 -0.10 -0.04 1.80 1.71 2nvjA12 ARG 15 HG2 0.02 0.01 -0.04 -0.04 1.67 1.62 2nvjA12 ARG 15 HG3 0.03 -0.05 -0.16 -0.04 1.67 1.46 2nvjA12 ARG 15 HD2 -0.02 0.00 -0.03 -0.04 3.22 3.13 2nvjA12 ARG 15 HD3 -0.00 -0.01 -0.03 -0.04 3.22 3.14 2nvjA12 LEU 16 H 0.07 0.13 0.06 -0.55 8.37 8.09 2nvjA12 LEU 16 HA 0.07 0.16 0.30 -0.75 4.35 4.12 2nvjA12 LEU 16 HB2 0.08 -0.06 0.21 -0.04 1.64 1.83 2nvjA12 LEU 16 HB3 0.04 -0.04 0.07 -0.04 1.64 1.66 2nvjA12 LEU 16 HG 0.03 0.04 0.05 -0.04 1.64 1.72 2nvjA12 LEU 16 HD13 0.02 -0.01 0.00 -0.04 0.93 0.90 2nvjA12 LEU 16 HD23 -0.00 0.04 -0.10 -0.04 0.89 0.78 2nvjA12 TRP 17 H 0.19 0.51 0.30 -0.55 7.97 8.41 2nvjA12 TRP 17 HA -0.00 0.01 0.71 -0.75 4.62 4.58 2nvjA12 TRP 17 HB2 0.00 0.02 -0.26 -0.04 3.23 2.95 2nvjA12 TRP 17 HB3 0.00 0.03 0.04 -0.04 3.23 3.27 2nvjA12 TRP 17 HD1 -0.01 -0.00 -0.07 -0.04 7.22 7.10 2nvjA12 TRP 17 HE1 -0.01 0.00 -0.05 -0.04 10.20 10.10 2nvjA12 TRP 17 HE3 0.00 0.02 -0.02 -0.04 7.59 7.56 2nvjA12 TRP 17 HZ2 -0.01 -0.01 -0.04 -0.04 7.44 7.35 2nvjA12 TRP 17 HZ3 0.00 0.04 -0.08 -0.04 7.13 7.05 2nvjA12 TRP 17 HH2 -0.00 0.02 -0.05 -0.04 7.19 7.11 2nvjA12 ALA 18 H -0.36 -0.04 -0.02 -0.55 8.40 7.44 2nvjA12 ALA 18 HA -0.24 0.18 0.44 -0.75 4.34 3.96 2nvjA12 ALA 18 HB3 -0.06 0.03 0.05 -0.04 1.41 1.39 2nvjA12 LEU 19 H -0.16 0.16 0.06 -0.55 8.37 7.89 2nvjA12 LEU 19 HA -0.19 0.27 0.72 -0.75 4.35 4.39 2nvjA12 LEU 19 HB2 -0.10 -0.01 0.07 -0.04 1.64 1.55 2nvjA12 LEU 19 HB3 -0.11 0.03 0.17 -0.04 1.64 1.69 2nvjA12 LEU 19 HG -0.08 -0.05 -0.06 -0.04 1.64 1.40 2nvjA12 LEU 19 HD13 -0.05 0.01 0.00 -0.04 0.93 0.85 2nvjA12 LEU 19 HD23 -0.08 0.04 -0.06 -0.04 0.89 0.74 2nvjA12 SER 20 H -0.47 -0.10 -0.56 -0.55 8.46 6.79 2nvjA12 SER 20 HA -0.21 0.05 0.31 -0.75 4.49 3.89 2nvjA12 SER 20 HB2 -1.03 0.08 0.03 -0.04 3.95 2.98 2nvjA12 SER 20 HB3 -0.16 0.02 -0.16 -0.04 3.93 3.59 2nvjA12 LEU 21 H -0.19 0.23 0.23 -0.55 8.37 8.10 2nvjA12 LEU 21 HA -0.15 0.11 0.45 -0.75 4.35 4.01 2nvjA12 LEU 21 HB2 -0.18 -0.07 0.12 -0.04 1.64 1.47 2nvjA12 LEU 21 HB3 -0.11 0.01 0.06 -0.04 1.64 1.56 2nvjA12 LEU 21 HG -0.14 0.09 0.17 -0.04 1.64 1.72 2nvjA12 LEU 21 HD13 -0.10 -0.01 0.05 -0.04 0.93 0.83 2nvjA12 LEU 21 HD23 -0.10 -0.00 -0.01 -0.04 0.89 0.74 2nvjA12 ALA 22 H -0.15 -0.02 -0.13 -0.55 8.40 7.55 2nvjA12 ALA 22 HA 0.08 0.15 0.37 -0.75 4.34 4.19 2nvjA12 ALA 22 HB3 0.04 0.03 -0.03 -0.04 1.41 1.41 2nvjA12 HIS 23 H -0.31 0.16 0.15 -0.55 8.41 7.86 2nvjA12 HIS 23 HA 0.08 0.18 0.77 -0.75 4.63 4.90 2nvjA12 HIS 23 HB2 0.03 0.14 0.03 -0.04 3.26 3.43 2nvjA12 HIS 23 HB3 0.04 0.08 -0.09 -0.04 3.20 3.19 2nvjA12 HIS 23 HD2 0.01 -0.15 -0.37 -0.04 6.97 6.41 2nvjA12 HIS 23 HE1 0.01 0.02 -0.03 -0.04 7.75 7.70 2nvjA12 ALA 24 H 0.13 0.20 0.14 -0.55 8.40 8.32 2nvjA12 ALA 24 HA -0.01 0.13 0.78 -0.75 4.34 4.49 2nvjA12 ALA 24 HB3 0.05 0.03 0.09 -0.04 1.41 1.53 2nvjA12 GLN 25 H 0.12 0.08 -0.00 -0.55 8.47 8.12 2nvjA12 GLN 25 HA 0.09 0.29 0.68 -0.75 4.36 4.66 2nvjA12 GLN 25 HB2 0.04 0.03 -0.03 -0.04 2.15 2.16 2nvjA12 GLN 25 HB3 0.05 -0.01 0.08 -0.04 2.02 2.10 2nvjA12 GLN 25 HG2 0.01 0.01 0.02 -0.04 2.40 2.41 2nvjA12 GLN 25 HG3 0.01 0.01 0.04 -0.04 2.39 2.40 2nvjA12 GLN 25 HE21 0.01 -0.01 0.01 -0.04 6.97 6.94 2nvjA12 GLN 25 HE22 0.01 0.01 0.01 -0.04 7.69 7.68