============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. PHE 13 1.000 -4.855 -2.032 4.517 -99.200 -91.000 TYR 19 0.840 -2.315 2.754 10.250 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jgnB1 VAL 1 HA 0.00 -0.01 0.10 -0.75 4.13 3.47 1jgnB1 VAL 1 HB 0.01 -0.02 0.13 -0.04 2.12 2.20 1jgnB1 VAL 1 HG13 0.00 -0.00 0.04 -0.04 0.97 0.97 1jgnB1 VAL 1 HG23 0.01 -0.00 0.03 -0.04 0.95 0.94 1jgnB1 VAL 2 H 0.01 0.22 0.04 -0.55 8.24 7.96 1jgnB1 VAL 2 HA 0.01 0.11 0.75 -0.75 4.13 4.25 1jgnB1 VAL 2 HB 0.01 -0.04 0.23 -0.04 2.12 2.28 1jgnB1 VAL 2 HG13 0.01 -0.03 -0.01 -0.04 0.97 0.90 1jgnB1 VAL 2 HG23 0.01 0.03 0.07 -0.04 0.95 1.02 1jgnB1 LYS 3 H 0.00 0.30 0.00 -0.55 8.42 8.17 1jgnB1 LYS 3 HA -0.00 0.17 0.73 -0.75 4.32 4.46 1jgnB1 LYS 3 HB2 0.00 -0.03 0.19 -0.04 1.87 1.99 1jgnB1 LYS 3 HB3 -0.00 0.03 0.05 -0.04 1.79 1.83 1jgnB1 LYS 3 HG2 0.00 -0.04 -0.30 -0.04 1.46 1.08 1jgnB1 LYS 3 HG3 0.00 0.00 -0.02 -0.04 1.46 1.40 1jgnB1 LYS 3 HD2 0.00 0.05 -0.06 -0.04 1.69 1.64 1jgnB1 LYS 3 HD3 0.00 -0.01 -0.11 -0.04 1.68 1.51 1jgnB1 LYS 3 HE2 -0.00 0.00 -0.02 -0.04 2.99 2.93 1jgnB1 LYS 3 HE3 0.00 -0.01 -0.03 -0.04 2.99 2.91 1jgnB1 SER 4 H -0.00 0.32 -0.00 -0.55 8.46 8.23 1jgnB1 SER 4 HA -0.00 0.07 0.60 -0.75 4.49 4.41 1jgnB1 SER 4 HB2 -0.01 -0.04 0.00 -0.04 3.95 3.87 1jgnB1 SER 4 HB3 -0.01 0.29 0.04 -0.04 3.93 4.21 1jgnB1 ASN 5 H -0.01 -0.02 0.13 -0.55 8.53 8.08 1jgnB1 ASN 5 HA -0.01 0.26 0.79 -0.75 4.76 5.05 1jgnB1 ASN 5 HB2 -0.01 -0.03 0.10 -0.04 2.88 2.90 1jgnB1 ASN 5 HB3 -0.01 0.01 -0.04 -0.04 2.79 2.71 1jgnB1 ASN 5 HD21 -0.01 -0.01 -0.04 -0.04 7.03 6.93 1jgnB1 ASN 5 HD22 -0.01 -0.01 -0.01 -0.04 7.74 7.68 1jgnB1 LEU 6 H -0.01 -0.06 0.09 -0.55 8.37 7.84 1jgnB1 LEU 6 HA -0.02 0.13 0.47 -0.75 4.35 4.18 1jgnB1 LEU 6 HB2 -0.02 -0.08 0.20 -0.04 1.64 1.71 1jgnB1 LEU 6 HB3 -0.02 0.06 0.06 -0.04 1.64 1.69 1jgnB1 LEU 6 HG -0.01 -0.01 0.02 -0.04 1.64 1.59 1jgnB1 LEU 6 HD13 -0.01 0.00 0.03 -0.04 0.93 0.91 1jgnB1 LEU 6 HD23 -0.02 0.02 0.01 -0.04 0.89 0.86 1jgnB1 ASN 7 H -0.03 0.01 0.03 -0.55 8.53 8.00 1jgnB1 ASN 7 HA -0.04 0.22 0.56 -0.75 4.76 4.75 1jgnB1 ASN 7 HB2 -0.04 -0.01 0.07 -0.04 2.88 2.85 1jgnB1 ASN 7 HB3 -0.04 -0.06 -0.12 -0.04 2.79 2.53 1jgnB1 ASN 7 HD21 -0.09 0.04 -0.01 -0.04 7.03 6.93 1jgnB1 ASN 7 HD22 -0.06 -0.02 -0.02 -0.04 7.74 7.59 1jgnB1 PRO 8 HA -0.01 0.17 0.35 -0.51 4.44 4.44 1jgnB1 PRO 8 HB2 -0.02 0.00 -0.02 -0.04 2.28 2.21 1jgnB1 PRO 8 HB3 -0.01 0.06 0.09 -0.04 2.02 2.11 1jgnB1 PRO 8 HG2 -0.02 0.01 0.06 -0.04 2.03 2.03 1jgnB1 PRO 8 HG3 -0.02 0.14 0.06 -0.04 2.03 2.17 1jgnB1 PRO 8 HD2 -0.04 0.05 0.15 -0.04 3.68 3.80 1jgnB1 PRO 8 HD3 -0.03 0.26 0.31 -0.04 3.65 4.15 1jgnB1 ASN 9 H -0.04 0.03 -0.57 -0.55 8.53 7.41 1jgnB1 ASN 9 HA -0.01 0.27 0.83 -0.75 4.76 5.10 1jgnB1 ASN 9 HB2 -0.07 -0.03 0.11 -0.04 2.88 2.85 1jgnB1 ASN 9 HB3 -0.02 0.02 0.09 -0.04 2.79 2.84 1jgnB1 ASN 9 HD21 -0.01 0.03 -0.03 -0.04 7.03 6.99 1jgnB1 ASN 9 HD22 -0.02 -0.01 -0.09 -0.04 7.74 7.59 1jgnB1 ALA 10 H -0.01 0.26 -0.30 -0.55 8.40 7.82 1jgnB1 ALA 10 HA -0.01 -0.01 0.38 -0.75 4.34 3.96 1jgnB1 ALA 10 HB3 0.00 0.02 0.05 -0.04 1.41 1.44 1jgnB1 LYS 11 H 0.04 0.25 0.33 -0.55 8.42 8.49 1jgnB1 LYS 11 HA 0.07 0.11 0.95 -0.75 4.32 4.69 1jgnB1 LYS 11 HB2 0.35 0.01 0.12 -0.04 1.87 2.30 1jgnB1 LYS 11 HB3 0.14 -0.04 0.06 -0.04 1.79 1.91 1jgnB1 LYS 11 HG2 0.06 -0.04 -0.65 -0.04 1.46 0.79 1jgnB1 LYS 11 HG3 0.09 0.16 0.01 -0.04 1.46 1.68 1jgnB1 LYS 11 HD2 0.21 -0.04 -0.01 -0.04 1.69 1.81 1jgnB1 LYS 11 HD3 0.11 -0.02 -0.03 -0.04 1.68 1.70 1jgnB1 LYS 11 HE2 0.05 -0.01 -0.04 -0.04 2.99 2.95 1jgnB1 LYS 11 HE3 0.04 0.00 -0.14 -0.04 2.99 2.85 1jgnB1 GLU 12 H 0.06 0.12 0.09 -0.55 8.60 8.32 1jgnB1 GLU 12 HA 0.07 0.04 0.28 -0.75 4.29 3.93 1jgnB1 GLU 12 HB2 0.05 0.03 0.10 -0.04 2.09 2.23 1jgnB1 GLU 12 HB3 0.06 0.02 -0.13 -0.04 1.99 1.89 1jgnB1 GLU 12 HG2 0.09 -0.03 0.05 -0.04 2.34 2.40 1jgnB1 GLU 12 HG3 0.06 0.01 0.07 -0.04 2.34 2.44 1jgnB1 PHE 13 H 0.19 0.12 0.11 -0.55 8.34 8.20 1jgnB1 PHE 13 HA 0.00 0.13 0.68 -0.75 4.62 4.68 1jgnB1 PHE 13 HB2 0.02 -0.01 0.16 -0.04 3.15 3.27 1jgnB1 PHE 13 HB3 -0.00 0.01 0.25 -0.04 3.06 3.28 1jgnB1 PHE 13 HD2 -0.00 -0.03 0.02 -0.04 7.28 7.23 1jgnB1 PHE 13 HE2 0.02 0.01 -0.03 -0.04 7.38 7.34 1jgnB1 PHE 13 HZ 0.02 0.01 -0.03 -0.04 7.32 7.29 1jgnB1 VAL 14 H 0.08 0.34 0.18 -0.55 8.24 8.29 1jgnB1 VAL 14 HA -0.03 0.22 0.91 -0.75 4.13 4.47 1jgnB1 VAL 14 HB -0.04 0.00 -0.09 -0.04 2.12 1.95 1jgnB1 VAL 14 HG13 0.00 -0.00 -0.21 -0.04 0.97 0.72 1jgnB1 VAL 14 HG23 -0.03 0.03 -0.10 -0.04 0.95 0.81 1jgnB1 PRO 15 HA -0.14 0.08 0.38 -0.51 4.44 4.26 1jgnB1 PRO 15 HB2 -0.21 0.05 0.02 -0.04 2.28 2.10 1jgnB1 PRO 15 HB3 -0.27 0.04 0.07 -0.04 2.02 1.82 1jgnB1 PRO 15 HG2 -2.15 0.07 0.10 -0.04 2.03 0.01 1jgnB1 PRO 15 HG3 -0.79 0.06 0.10 -0.04 2.03 1.37 1jgnB1 PRO 15 HD2 -0.16 0.06 0.29 -0.04 3.68 3.83 1jgnB1 PRO 15 HD3 -0.27 0.20 0.21 -0.04 3.65 3.75 1jgnB1 GLY 16 H 0.01 0.07 -0.42 -0.55 8.43 7.54 1jgnB1 GLY 16 HA2 -0.12 0.00 0.25 -0.51 4.01 3.63 1jgnB1 GLY 16 HA3 -0.06 0.16 0.47 -0.51 4.01 4.07 1jgnB1 VAL 17 H 0.00 0.05 -1.03 -0.55 8.24 6.72 1jgnB1 VAL 17 HA 0.04 0.20 0.69 -0.75 4.13 4.31 1jgnB1 VAL 17 HB 0.05 -0.11 0.07 -0.04 2.12 2.09 1jgnB1 VAL 17 HG13 0.01 0.03 -0.03 -0.04 0.97 0.94 1jgnB1 VAL 17 HG23 0.02 0.05 -0.13 -0.04 0.95 0.85 1jgnB1 LYS 18 H 0.06 0.13 0.05 -0.55 8.42 8.12 1jgnB1 LYS 18 HA 0.11 0.09 0.35 -0.75 4.32 4.12 1jgnB1 LYS 18 HB2 0.06 -0.02 0.01 -0.04 1.87 1.88 1jgnB1 LYS 18 HB3 0.05 0.04 0.07 -0.04 1.79 1.92 1jgnB1 LYS 18 HG2 0.06 -0.04 0.13 -0.04 1.46 1.57 1jgnB1 LYS 18 HG3 0.04 -0.00 0.07 -0.04 1.46 1.53 1jgnB1 LYS 18 HD2 0.04 0.04 0.06 -0.04 1.69 1.79 1jgnB1 LYS 18 HD3 0.04 -0.02 0.09 -0.04 1.68 1.75 1jgnB1 LYS 18 HE2 0.02 0.02 0.03 -0.04 2.99 3.02 1jgnB1 LYS 18 HE3 0.03 -0.01 0.03 -0.04 2.99 2.99 1jgnB1 TYR 19 H 0.22 0.29 0.30 -0.55 8.29 8.54 1jgnB1 TYR 19 HA 0.02 0.02 0.61 -0.75 4.56 4.46 1jgnB1 TYR 19 HB2 0.07 0.05 0.13 -0.04 3.06 3.27 1jgnB1 TYR 19 HB3 -0.05 0.02 0.13 -0.04 2.98 3.04 1jgnB1 TYR 19 HD2 -0.02 0.00 0.05 -0.04 7.15 7.15 1jgnB1 TYR 19 HE2 0.00 0.05 0.05 -0.04 6.85 6.92 1jgnB1 GLY 20 H -0.05 0.13 0.21 -0.55 8.43 8.18 1jgnB1 GLY 20 HA2 -0.16 0.04 0.34 -0.51 4.01 3.72 1jgnB1 GLY 20 HA3 -0.15 0.12 0.66 -0.51 4.01 4.13 1jgnB1 ASN 21 H 0.00 0.04 0.03 -0.55 8.53 8.06 1jgnB1 ASN 21 HA -0.00 0.14 0.50 -0.75 4.76 4.64 1jgnB1 ASN 21 HB2 0.02 -0.13 0.09 -0.04 2.88 2.81 1jgnB1 ASN 21 HB3 0.03 0.02 -0.02 -0.04 2.79 2.78 1jgnB1 ASN 21 HD21 0.05 0.02 0.10 -0.04 7.03 7.16 1jgnB1 ASN 21 HD22 0.05 -0.05 0.05 -0.04 7.74 7.75 1jgnB1 ILE 22 H 0.00 0.08 0.04 -0.55 8.25 7.82 1jgnB1 ILE 22 HA -0.01 0.27 0.72 -0.75 4.18 4.41 1jgnB1 ILE 22 HB -0.00 -0.01 0.07 -0.04 1.89 1.91 1jgnB1 ILE 22 HG12 -0.01 0.04 -0.08 -0.04 1.49 1.40 1jgnB1 ILE 22 HG13 -0.01 -0.02 -0.40 -0.04 1.21 0.74 1jgnB1 ILE 22 HG23 -0.01 0.01 0.03 -0.04 0.93 0.92 1jgnB1 ILE 22 HD13 -0.01 -0.00 -0.00 -0.04 0.88 0.83