============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. TYR 19 0.840 -4.090 5.735 -10.006 -99.200 -91.000 TYR 21 0.840 -8.160 0.489 -5.794 -99.200 -91.000 TYR 28 0.840 -1.439 -3.212 -7.054 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1p9zA12 THR 2 H -0.10 0.15 0.03 -0.55 8.28 7.81 1p9zA12 THR 2 HA -0.05 -0.06 0.16 -0.75 4.39 3.69 1p9zA12 THR 2 HB -0.03 -0.02 0.14 -0.04 4.32 4.37 1p9zA12 THR 2 HG23 -0.03 0.01 0.04 -0.04 1.22 1.20 1p9zA12 CYS 3 H -0.07 0.25 0.08 -0.55 8.50 8.22 1p9zA12 CYS 3 HA -0.02 0.19 0.50 -0.75 4.58 4.50 1p9zA12 CYS 3 HB2 -0.03 0.04 -0.06 -0.04 2.97 2.88 1p9zA12 CYS 3 HB3 -0.02 0.02 -0.03 -0.04 2.97 2.90 1p9zA12 ALA 4 H -0.03 0.09 -0.07 -0.55 8.40 7.85 1p9zA12 ALA 4 HA -0.01 0.10 0.34 -0.75 4.34 4.02 1p9zA12 ALA 4 HB3 -0.02 0.03 0.03 -0.04 1.41 1.42 1p9zA12 SER 5 H -0.02 0.02 -0.32 -0.55 8.46 7.60 1p9zA12 SER 5 HA -0.01 0.12 0.39 -0.75 4.49 4.23 1p9zA12 SER 5 HB2 -0.01 0.07 -0.02 -0.04 3.95 3.94 1p9zA12 SER 5 HB3 -0.01 -0.02 0.04 -0.04 3.93 3.89 1p9zA12 ARG 6 H -0.01 -0.00 -0.68 -0.55 8.46 7.21 1p9zA12 ARG 6 HA -0.00 0.11 0.49 -0.75 4.34 4.18 1p9zA12 ARG 6 HB2 -0.01 -0.02 0.19 -0.04 1.90 2.02 1p9zA12 ARG 6 HB3 -0.00 -0.11 -0.04 -0.04 1.80 1.61 1p9zA12 ARG 6 HG2 -0.00 0.05 0.06 -0.04 1.67 1.74 1p9zA12 ARG 6 HG3 -0.01 -0.00 0.00 -0.04 1.67 1.62 1p9zA12 ARG 6 HD2 -0.01 -0.04 -0.02 -0.04 3.22 3.11 1p9zA12 ARG 6 HD3 -0.01 0.08 -0.05 -0.04 3.22 3.19 1p9zA12 CYS 7 H -0.00 0.21 -0.40 -0.55 8.50 7.76 1p9zA12 CYS 7 HA 0.00 -0.12 0.26 -0.75 4.58 3.97 1p9zA12 CYS 7 HB2 0.00 0.31 0.10 -0.04 2.97 3.33 1p9zA12 CYS 7 HB3 0.00 -0.06 0.07 -0.04 2.97 2.94 1p9zA12 PRO 8 HA 0.01 -0.02 0.34 -0.51 4.44 4.26 1p9zA12 PRO 8 HB2 0.01 -0.02 0.19 -0.04 2.28 2.42 1p9zA12 PRO 8 HB3 0.00 0.00 0.12 -0.04 2.02 2.11 1p9zA12 PRO 8 HG2 0.00 0.05 -0.02 -0.04 2.03 2.02 1p9zA12 PRO 8 HG3 0.00 0.01 0.07 -0.04 2.03 2.07 1p9zA12 PRO 8 HD2 0.00 0.12 0.17 -0.04 3.68 3.92 1p9zA12 PRO 8 HD3 0.00 0.12 0.26 -0.04 3.65 3.99 1p9zA12 ARG 9 H 0.00 0.40 -0.16 -0.55 8.46 8.15 1p9zA12 ARG 9 HA 0.01 0.15 0.79 -0.75 4.34 4.54 1p9zA12 ARG 9 HB2 0.00 0.01 0.01 -0.04 1.90 1.89 1p9zA12 ARG 9 HB3 0.00 0.00 0.11 -0.04 1.80 1.87 1p9zA12 ARG 9 HG2 0.00 0.17 -0.13 -0.04 1.67 1.68 1p9zA12 ARG 9 HG3 0.00 -0.05 -0.09 -0.04 1.67 1.50 1p9zA12 ARG 9 HD2 0.00 0.04 -0.03 -0.04 3.22 3.19 1p9zA12 ARG 9 HD3 0.00 0.02 0.01 -0.04 3.22 3.21 1p9zA12 PRO 10 HA 0.00 0.14 0.38 -0.51 4.44 4.45 1p9zA12 PRO 10 HB2 0.01 -0.04 -0.11 -0.04 2.28 2.10 1p9zA12 PRO 10 HB3 0.00 -0.00 0.00 -0.04 2.02 1.98 1p9zA12 PRO 10 HG2 0.02 -0.06 -0.11 -0.04 2.03 1.83 1p9zA12 PRO 10 HG3 0.01 0.12 -0.23 -0.04 2.03 1.89 1p9zA12 PRO 10 HD2 0.01 0.09 -0.04 -0.04 3.68 3.70 1p9zA12 PRO 10 HD3 0.01 -0.01 -0.51 -0.04 3.65 3.09 1p9zA12 CYS 11 H 0.01 0.13 -0.09 -0.55 8.50 7.99 1p9zA12 CYS 11 HA 0.00 0.20 0.84 -0.75 4.58 4.88 1p9zA12 CYS 11 HB2 0.00 0.05 -0.10 -0.04 2.97 2.88 1p9zA12 CYS 11 HB3 -0.00 -0.08 0.06 -0.04 2.97 2.91 1p9zA12 ASN 12 H -0.00 0.04 0.06 -0.55 8.53 8.09 1p9zA12 ASN 12 HA 0.00 0.12 0.33 -0.75 4.76 4.45 1p9zA12 ASN 12 HB2 -0.00 -0.02 0.13 -0.04 2.88 2.95 1p9zA12 ASN 12 HB3 -0.00 0.12 0.06 -0.04 2.79 2.93 1p9zA12 ASN 12 HD21 -0.00 -0.00 0.01 -0.04 7.03 7.00 1p9zA12 ASN 12 HD22 -0.00 0.01 0.02 -0.04 7.74 7.74 1p9zA12 ALA 13 H -0.00 0.09 0.16 -0.55 8.40 8.10 1p9zA12 ALA 13 HA 0.00 0.17 0.63 -0.75 4.34 4.38 1p9zA12 ALA 13 HB3 0.00 0.01 0.11 -0.04 1.41 1.49 1p9zA12 GLY 14 H 0.00 0.23 0.17 -0.55 8.43 8.29 1p9zA12 GLY 14 HA2 0.00 -0.00 0.38 -0.51 4.01 3.88 1p9zA12 GLY 14 HA3 -0.00 0.16 0.82 -0.51 4.01 4.49 1p9zA12 LEU 15 H -0.00 0.16 -0.43 -0.55 8.37 7.55 1p9zA12 LEU 15 HA -0.01 0.21 0.83 -0.75 4.35 4.63 1p9zA12 LEU 15 HB2 -0.01 0.03 -0.08 -0.04 1.64 1.54 1p9zA12 LEU 15 HB3 -0.02 -0.06 0.19 -0.04 1.64 1.70 1p9zA12 LEU 15 HG -0.03 0.02 -0.18 -0.04 1.64 1.41 1p9zA12 LEU 15 HD13 -0.01 -0.00 -0.23 -0.04 0.93 0.65 1p9zA12 LEU 15 HD23 -0.05 -0.04 -0.05 -0.04 0.89 0.71 1p9zA12 CYS 16 H 0.02 0.50 0.29 -0.55 8.50 8.75 1p9zA12 CYS 16 HA 0.04 0.11 0.69 -0.75 4.58 4.66 1p9zA12 CYS 16 HB2 0.09 -0.05 -0.41 -0.04 2.97 2.56 1p9zA12 CYS 16 HB3 0.06 0.17 0.12 -0.04 2.97 3.27 1p9zA12 CYS 17 H 0.06 0.37 0.11 -0.55 8.50 8.50 1p9zA12 CYS 17 HA 0.12 0.13 0.81 -0.75 4.58 4.88 1p9zA12 CYS 17 HB2 0.04 0.03 -0.06 -0.04 2.97 2.94 1p9zA12 CYS 17 HB3 0.05 -0.22 0.10 -0.04 2.97 2.85 1p9zA12 SER 18 H 0.21 0.77 0.37 -0.55 8.46 9.27 1p9zA12 SER 18 HA 0.08 0.33 0.91 -0.75 4.49 5.05 1p9zA12 SER 18 HB2 0.15 0.07 0.22 -0.04 3.95 4.35 1p9zA12 SER 18 HB3 0.15 -0.21 0.19 -0.04 3.93 4.02 1p9zA12 ILE 19 H 0.06 0.38 -0.12 -0.55 8.25 8.02 1p9zA12 ILE 19 HA 0.04 0.04 0.24 -0.75 4.18 3.75 1p9zA12 ILE 19 HB 0.05 0.05 -0.08 -0.04 1.89 1.87 1p9zA12 ILE 19 HG12 0.05 0.05 -0.04 -0.04 1.49 1.50 1p9zA12 ILE 19 HG13 0.13 -0.06 -0.05 -0.04 1.21 1.19 1p9zA12 ILE 19 HG23 0.03 0.00 -0.31 -0.04 0.93 0.62 1p9zA12 ILE 19 HD13 0.06 0.03 -0.02 -0.04 0.88 0.91 1p9zA12 TYR 20 H 0.20 0.10 -0.39 -0.55 8.29 7.64 1p9zA12 TYR 20 HA 0.02 0.07 0.33 -0.75 4.56 4.23 1p9zA12 TYR 20 HB2 0.01 -0.00 0.05 -0.04 3.06 3.07 1p9zA12 TYR 20 HB3 0.12 0.02 -0.14 -0.04 2.98 2.94 1p9zA12 TYR 20 HD2 0.07 -0.01 -0.03 -0.04 7.15 7.14 1p9zA12 TYR 20 HE2 0.03 -0.00 0.00 -0.04 6.85 6.83 1p9zA12 GLY 21 H 0.12 0.62 -0.46 -0.55 8.43 8.17 1p9zA12 GLY 21 HA2 -0.02 -0.08 0.27 -0.51 4.01 3.67 1p9zA12 GLY 21 HA3 -0.09 0.16 0.84 -0.51 4.01 4.41 1p9zA12 TYR 22 H 0.19 0.27 0.21 -0.55 8.29 8.41 1p9zA12 TYR 22 HA 0.10 0.08 0.68 -0.75 4.56 4.66 1p9zA12 TYR 22 HB2 0.21 -0.07 -0.16 -0.04 3.06 3.00 1p9zA12 TYR 22 HB3 0.30 0.14 -0.02 -0.04 2.98 3.37 1p9zA12 TYR 22 HD2 0.14 -0.07 -0.08 -0.04 7.15 7.10 1p9zA12 TYR 22 HE2 0.07 -0.02 0.01 -0.04 6.85 6.87 1p9zA12 CYS 23 H 0.24 0.11 0.15 -0.55 8.50 8.46 1p9zA12 CYS 23 HA 0.12 0.25 0.75 -0.75 4.58 4.95 1p9zA12 CYS 23 HB2 0.06 -0.04 0.07 -0.04 2.97 3.02 1p9zA12 CYS 23 HB3 -0.00 0.02 -0.01 -0.04 2.97 2.94 1p9zA12 GLY 24 H -0.08 0.29 0.31 -0.55 8.43 8.40 1p9zA12 GLY 24 HA2 -0.44 0.02 0.29 -0.51 4.01 3.37 1p9zA12 GLY 24 HA3 -1.53 0.10 0.60 -0.51 4.01 2.68 1p9zA12 SER 25 H -0.24 0.18 0.14 -0.55 8.46 8.00 1p9zA12 SER 25 HA 0.03 0.25 0.67 -0.75 4.49 4.69 1p9zA12 SER 25 HB2 -0.04 0.09 -0.15 -0.04 3.95 3.81 1p9zA12 SER 25 HB3 -0.02 -0.03 -0.01 -0.04 3.93 3.83 1p9zA12 GLY 26 H 0.04 0.22 0.14 -0.55 8.43 8.28 1p9zA12 GLY 26 HA2 0.04 0.13 0.33 -0.51 4.01 4.00 1p9zA12 GLY 26 HA3 0.07 0.02 0.44 -0.51 4.01 4.03 1p9zA12 ALA 27 H 0.04 0.16 0.16 -0.55 8.40 8.21 1p9zA12 ALA 27 HA 0.03 0.23 0.21 -0.75 4.34 4.05 1p9zA12 ALA 27 HB3 0.00 0.04 0.06 -0.04 1.41 1.47 1p9zA12 ALA 28 H 0.04 0.05 0.01 -0.55 8.40 7.95 1p9zA12 ALA 28 HA -0.13 0.10 0.38 -0.75 4.34 3.93 1p9zA12 ALA 28 HB3 -0.11 0.02 0.08 -0.04 1.41 1.36 1p9zA12 TYR 29 H 0.21 0.18 -0.45 -0.55 8.29 7.68 1p9zA12 TYR 29 HA 0.03 0.20 0.80 -0.75 4.56 4.84 1p9zA12 TYR 29 HB2 0.02 -0.03 -0.35 -0.04 3.06 2.66 1p9zA12 TYR 29 HB3 0.04 0.10 -0.24 -0.04 2.98 2.84 1p9zA12 TYR 29 HD2 0.04 0.19 -0.17 -0.04 7.15 7.17 1p9zA12 TYR 29 HE2 0.01 -0.05 -0.06 -0.04 6.85 6.71 1p9zA12 CYS 30 H 0.11 0.04 -0.48 -0.55 8.50 7.63 1p9zA12 CYS 30 HA 0.06 0.19 0.70 -0.75 4.58 4.78 1p9zA12 CYS 30 HB2 0.08 -0.18 -0.24 -0.04 2.97 2.59 1p9zA12 CYS 30 HB3 0.05 0.01 0.06 -0.04 2.97 3.05 1p9zA12 GLY 31 H 0.02 0.24 -0.34 -0.55 8.43 7.81 1p9zA12 GLY 31 HA2 0.01 0.08 0.69 -0.51 4.01 4.29 1p9zA12 GLY 31 HA3 0.00 0.15 0.37 -0.51 4.01 4.03 1p9zA12 ALA 32 H 0.00 0.10 0.12 -0.55 8.40 8.07 1p9zA12 ALA 32 HA 0.01 0.08 0.51 -0.75 4.34 4.19 1p9zA12 ALA 32 HB3 0.00 0.02 0.08 -0.04 1.41 1.47 1p9zA12 GLY 33 H 0.01 0.18 0.18 -0.55 8.43 8.25 1p9zA12 GLY 33 HA2 0.01 0.03 0.34 -0.51 4.01 3.88 1p9zA12 GLY 33 HA3 0.01 0.07 0.38 -0.51 4.01 3.96 1p9zA12 ASN 34 H 0.01 0.23 -0.53 -0.55 8.53 7.69 1p9zA12 ASN 34 HA 0.01 0.11 0.63 -0.75 4.76 4.75 1p9zA12 ASN 34 HB2 -0.02 0.09 -0.32 -0.04 2.88 2.60 1p9zA12 ASN 34 HB3 -0.02 0.02 -0.21 -0.04 2.79 2.54 1p9zA12 ASN 34 HD21 -0.08 0.07 0.06 -0.04 7.03 7.04 1p9zA12 ASN 34 HD22 -0.16 -0.00 0.17 -0.04 7.74 7.71 1p9zA12 CYS 35 H 0.02 0.09 -0.03 -0.55 8.50 8.04 1p9zA12 CYS 35 HA 0.05 0.22 1.04 -0.75 4.58 5.13 1p9zA12 CYS 35 HB2 0.04 0.18 -0.04 -0.04 2.97 3.11 1p9zA12 CYS 35 HB3 0.04 0.01 -0.27 -0.04 2.97 2.71 1p9zA12 ARG 36 H 0.05 0.56 0.14 -0.55 8.46 8.66 1p9zA12 ARG 36 HA 0.02 0.10 0.52 -0.75 4.34 4.23 1p9zA12 ARG 36 HB2 0.04 -0.05 -0.39 -0.04 1.90 1.46 1p9zA12 ARG 36 HB3 0.03 -0.05 -0.20 -0.04 1.80 1.54 1p9zA12 ARG 36 HG2 0.01 -0.05 -0.10 -0.04 1.67 1.50 1p9zA12 ARG 36 HG3 0.01 0.01 -0.08 -0.04 1.67 1.58 1p9zA12 ARG 36 HD2 0.01 0.02 0.02 -0.04 3.22 3.22 1p9zA12 ARG 36 HD3 0.02 -0.07 -0.04 -0.04 3.22 3.09 1p9zA12 CYS 37 H 0.04 0.32 0.12 -0.55 8.50 8.43 1p9zA12 CYS 37 HA 0.02 0.18 0.80 -0.75 4.58 4.82 1p9zA12 CYS 37 HB2 0.02 -0.06 -0.05 -0.04 2.97 2.84 1p9zA12 CYS 37 HB3 0.02 0.06 0.02 -0.04 2.97 3.02 1p9zA12 GLN 38 H 0.02 0.16 0.17 -0.55 8.47 8.27 1p9zA12 GLN 38 HA 0.02 -0.07 0.39 -0.75 4.36 3.94 1p9zA12 GLN 38 HB2 0.03 -0.03 -0.07 -0.04 2.15 2.04 1p9zA12 GLN 38 HB3 0.02 0.11 0.35 -0.04 2.02 2.46 1p9zA12 GLN 38 HG2 0.01 0.03 0.11 -0.04 2.40 2.51 1p9zA12 GLN 38 HG3 0.02 -0.07 -0.05 -0.04 2.39 2.25 1p9zA12 GLN 38 HE21 0.01 -0.04 -0.01 -0.04 6.97 6.89 1p9zA12 GLN 38 HE22 0.01 -0.13 0.07 -0.04 7.69 7.60 1p9zA12 CYS 39 H 0.02 -0.04 -0.08 -0.55 8.50 7.85 1p9zA12 CYS 39 HA 0.02 0.31 0.78 -0.75 4.58 4.94 1p9zA12 CYS 39 HB2 0.01 -0.04 -0.06 -0.04 2.97 2.84 1p9zA12 CYS 39 HB3 0.02 0.02 -0.03 -0.04 2.97 2.94 1p9zA12 ARG 40 H 0.01 -0.10 0.03 -0.55 8.46 7.85 1p9zA12 ARG 40 HA 0.01 0.25 0.65 -0.75 4.34 4.49 1p9zA12 ARG 40 HB2 0.01 -0.05 -0.00 -0.04 1.90 1.82 1p9zA12 ARG 40 HB3 0.01 0.03 0.19 -0.04 1.80 1.99 1p9zA12 ARG 40 HG2 0.01 0.00 0.02 -0.04 1.67 1.66 1p9zA12 ARG 40 HG3 0.01 0.31 -0.22 -0.04 1.67 1.73 1p9zA12 ARG 40 HD2 0.01 -0.07 -0.15 -0.04 3.22 2.97 1p9zA12 ARG 40 HD3 0.01 0.00 -0.04 -0.04 3.22 3.15 1p9zA12 GLY 41 H 0.01 0.06 -0.16 -0.55 8.43 7.79 1p9zA12 GLY 41 HA2 0.01 0.11 0.12 -0.51 4.01 3.74 1p9zA12 GLY 41 HA3 0.01 0.23 0.55 -0.51 4.01 4.29