============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. PHE 13 1.000 -7.048 -2.144 0.088 -99.200 -91.000 TYR 14 0.840 -12.484 2.078 2.554 -99.200 -91.000 TYR 18 0.840 -19.100 0.877 -5.020 -99.200 -91.000 TYR 22 0.840 -29.643 5.451 -7.069 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jh4B1 VAL 1 HA -0.00 -0.09 0.19 -0.75 4.13 3.48 1jh4B1 VAL 1 HB -0.00 -0.01 0.02 -0.04 2.12 2.08 1jh4B1 VAL 1 HG13 -0.00 -0.01 -0.04 -0.04 0.97 0.89 1jh4B1 VAL 1 HG23 -0.00 -0.01 -0.16 -0.04 0.95 0.74 1jh4B1 LEU 2 H -0.00 0.09 0.05 -0.55 8.37 7.96 1jh4B1 LEU 2 HA -0.00 0.03 0.56 -0.75 4.35 4.18 1jh4B1 LEU 2 HB2 -0.00 -0.04 0.14 -0.04 1.64 1.70 1jh4B1 LEU 2 HB3 -0.00 0.03 0.03 -0.04 1.64 1.66 1jh4B1 LEU 2 HG -0.00 -0.02 0.01 -0.04 1.64 1.59 1jh4B1 LEU 2 HD13 -0.00 0.00 -0.00 -0.04 0.93 0.89 1jh4B1 LEU 2 HD23 -0.00 -0.01 -0.00 -0.04 0.89 0.84 1jh4B1 MET 3 H -0.00 0.15 0.24 -0.55 8.47 8.31 1jh4B1 MET 3 HA -0.00 0.14 0.57 -0.75 4.52 4.47 1jh4B1 MET 3 HB2 -0.00 0.01 0.17 -0.04 2.15 2.29 1jh4B1 MET 3 HB3 -0.00 -0.02 -0.03 -0.04 2.03 1.93 1jh4B1 MET 3 HG2 -0.00 0.05 -0.07 -0.04 2.63 2.57 1jh4B1 MET 3 HG3 -0.00 -0.00 0.01 -0.04 2.56 2.53 1jh4B1 MET 3 HE3 -0.00 0.00 0.01 -0.04 2.10 2.07 1jh4B1 SER 4 H -0.00 0.02 0.06 -0.55 8.46 7.99 1jh4B1 SER 4 HA -0.00 0.08 0.67 -0.75 4.49 4.49 1jh4B1 SER 4 HB2 -0.00 -0.01 0.07 -0.04 3.95 3.96 1jh4B1 SER 4 HB3 -0.00 -0.02 0.10 -0.04 3.93 3.97 1jh4B1 LYS 5 H -0.00 0.09 0.09 -0.55 8.42 8.04 1jh4B1 LYS 5 HA -0.00 0.18 0.54 -0.75 4.32 4.29 1jh4B1 LYS 5 HB2 -0.00 0.02 -0.06 -0.04 1.87 1.79 1jh4B1 LYS 5 HB3 -0.00 -0.16 0.03 -0.04 1.79 1.62 1jh4B1 LYS 5 HG2 -0.01 0.03 -0.02 -0.04 1.46 1.42 1jh4B1 LYS 5 HG3 -0.00 0.01 -0.03 -0.04 1.46 1.40 1jh4B1 LYS 5 HD2 -0.00 -0.14 -0.03 -0.04 1.69 1.48 1jh4B1 LYS 5 HD3 -0.00 0.01 -0.02 -0.04 1.68 1.62 1jh4B1 LYS 5 HE2 -0.00 -0.05 -0.30 -0.04 2.99 2.59 1jh4B1 LYS 5 HE3 -0.00 0.19 -0.59 -0.04 2.99 2.55 1jh4B1 LEU 6 H -0.00 0.14 0.11 -0.55 8.37 8.07 1jh4B1 LEU 6 HA -0.00 0.12 0.45 -0.75 4.35 4.16 1jh4B1 LEU 6 HB2 -0.00 -0.01 0.08 -0.04 1.64 1.66 1jh4B1 LEU 6 HB3 -0.00 0.03 0.06 -0.04 1.64 1.69 1jh4B1 LEU 6 HG -0.00 -0.03 0.08 -0.04 1.64 1.65 1jh4B1 LEU 6 HD13 -0.00 0.01 0.04 -0.04 0.93 0.93 1jh4B1 LEU 6 HD23 -0.00 0.01 0.02 -0.04 0.89 0.88 1jh4B1 SER 7 H -0.01 0.03 -0.16 -0.55 8.46 7.78 1jh4B1 SER 7 HA -0.00 0.21 0.90 -0.75 4.49 4.84 1jh4B1 SER 7 HB2 -0.01 -0.05 0.17 -0.04 3.95 4.02 1jh4B1 SER 7 HB3 -0.01 0.09 0.14 -0.04 3.93 4.11 1jh4B1 VAL 8 H -0.00 0.25 -0.23 -0.55 8.24 7.70 1jh4B1 VAL 8 HA -0.00 0.03 0.30 -0.75 4.13 3.70 1jh4B1 VAL 8 HB -0.00 -0.11 0.12 -0.04 2.12 2.09 1jh4B1 VAL 8 HG13 -0.00 0.01 0.01 -0.04 0.97 0.95 1jh4B1 VAL 8 HG23 0.00 0.01 -0.09 -0.04 0.95 0.83 1jh4B1 ASN 9 H -0.00 0.09 0.08 -0.55 8.53 8.15 1jh4B1 ASN 9 HA -0.01 0.16 0.52 -0.75 4.76 4.67 1jh4B1 ASN 9 HB2 -0.00 0.06 0.18 -0.04 2.88 3.08 1jh4B1 ASN 9 HB3 -0.00 -0.05 0.15 -0.04 2.79 2.85 1jh4B1 ASN 9 HD21 -0.00 -0.09 0.10 -0.04 7.03 7.00 1jh4B1 ASN 9 HD22 0.00 -0.00 0.01 -0.04 7.74 7.71 1jh4B1 ALA 10 H -0.00 0.51 -0.51 -0.55 8.40 7.85 1jh4B1 ALA 10 HA 0.00 -0.05 0.23 -0.75 4.34 3.77 1jh4B1 ALA 10 HB3 -0.00 0.00 0.04 -0.04 1.41 1.40 1jh4B1 PRO 11 HA 0.01 0.03 0.33 -0.51 4.44 4.31 1jh4B1 PRO 11 HB2 -0.01 0.14 0.05 -0.04 2.28 2.42 1jh4B1 PRO 11 HB3 0.07 -0.05 0.17 -0.04 2.02 2.17 1jh4B1 PRO 11 HG2 0.04 0.03 0.07 -0.04 2.03 2.12 1jh4B1 PRO 11 HG3 0.03 0.02 0.10 -0.04 2.03 2.14 1jh4B1 PRO 11 HD2 0.00 0.10 0.14 -0.04 3.68 3.88 1jh4B1 PRO 11 HD3 0.01 0.07 0.17 -0.04 3.65 3.87 1jh4B1 GLU 12 H -0.10 0.02 0.10 -0.55 8.60 8.07 1jh4B1 GLU 12 HA -0.07 0.19 0.56 -0.75 4.29 4.22 1jh4B1 GLU 12 HB2 -0.13 -0.04 0.08 -0.04 2.09 1.96 1jh4B1 GLU 12 HB3 -0.68 0.04 -0.02 -0.04 1.99 1.28 1jh4B1 GLU 12 HG2 0.01 0.07 0.02 -0.04 2.34 2.40 1jh4B1 GLU 12 HG3 0.04 -0.01 0.02 -0.04 2.34 2.35 1jh4B1 PHE 13 H -0.06 0.14 0.11 -0.55 8.34 7.98 1jh4B1 PHE 13 HA -0.28 0.17 0.93 -0.75 4.62 4.68 1jh4B1 PHE 13 HB2 -0.08 0.02 0.04 -0.04 3.15 3.09 1jh4B1 PHE 13 HB3 -0.12 0.04 0.02 -0.04 3.06 2.96 1jh4B1 PHE 13 HD2 -0.06 -0.01 0.02 -0.04 7.28 7.19 1jh4B1 PHE 13 HE2 -0.01 -0.00 0.02 -0.04 7.38 7.34 1jh4B1 PHE 13 HZ 0.00 -0.00 0.02 -0.04 7.32 7.30 1jh4B1 TYR 14 H -0.14 0.20 0.11 -0.55 8.29 7.92 1jh4B1 TYR 14 HA -0.18 0.21 0.82 -0.75 4.56 4.65 1jh4B1 TYR 14 HB2 -0.06 0.01 -0.09 -0.04 3.06 2.87 1jh4B1 TYR 14 HB3 -0.12 0.04 0.07 -0.04 2.98 2.92 1jh4B1 TYR 14 HD2 -0.13 0.07 -0.12 -0.04 7.15 6.93 1jh4B1 TYR 14 HE2 -0.08 0.00 -0.07 -0.04 6.85 6.66 1jh4B1 PRO 15 HA 0.14 0.05 0.39 -0.51 4.44 4.50 1jh4B1 PRO 15 HB2 0.48 -0.02 0.01 -0.04 2.28 2.71 1jh4B1 PRO 15 HB3 0.24 0.05 0.05 -0.04 2.02 2.31 1jh4B1 PRO 15 HG2 -0.20 0.03 0.12 -0.04 2.03 1.94 1jh4B1 PRO 15 HG3 0.13 0.05 0.08 -0.04 2.03 2.24 1jh4B1 PRO 15 HD2 0.01 0.10 0.14 -0.04 3.68 3.89 1jh4B1 PRO 15 HD3 0.06 0.15 0.15 -0.04 3.65 3.97 1jh4B1 SER 16 H 0.10 0.29 0.28 -0.55 8.46 8.59 1jh4B1 SER 16 HA 0.08 0.07 0.34 -0.75 4.49 4.23 1jh4B1 SER 16 HB2 0.07 0.06 0.21 -0.04 3.95 4.25 1jh4B1 SER 16 HB3 0.06 -0.03 0.11 -0.04 3.93 4.03 1jh4B1 GLY 17 H 0.08 0.07 -0.06 -0.55 8.43 7.97 1jh4B1 GLY 17 HA2 0.06 0.17 0.51 -0.51 4.01 4.24 1jh4B1 GLY 17 HA3 0.05 -0.02 0.34 -0.51 4.01 3.87 1jh4B1 TYR 18 H 0.19 0.67 -0.39 -0.55 8.29 8.20 1jh4B1 TYR 18 HA 0.01 -0.01 0.37 -0.75 4.56 4.17 1jh4B1 TYR 18 HB2 0.02 0.41 0.14 -0.04 3.06 3.60 1jh4B1 TYR 18 HB3 0.01 -0.08 0.05 -0.04 2.98 2.92 1jh4B1 TYR 18 HD2 0.01 -0.03 -0.03 -0.04 7.15 7.05 1jh4B1 TYR 18 HE2 0.00 -0.01 -0.02 -0.04 6.85 6.79 1jh4B1 SER 19 H -0.55 0.12 0.09 -0.55 8.46 7.59 1jh4B1 SER 19 HA -0.06 0.21 0.60 -0.75 4.49 4.48 1jh4B1 SER 19 HB2 -0.13 0.05 0.09 -0.04 3.95 3.92 1jh4B1 SER 19 HB3 -0.25 -0.03 0.17 -0.04 3.93 3.78 1jh4B1 SER 20 H 0.11 0.40 -0.76 -0.55 8.46 7.66 1jh4B1 SER 20 HA 0.06 0.13 0.88 -0.75 4.49 4.81 1jh4B1 SER 20 HB2 0.35 0.05 0.06 -0.04 3.95 4.36 1jh4B1 SER 20 HB3 0.16 -0.05 0.02 -0.04 3.93 4.02 1jh4B1 SER 21 H -0.08 0.25 0.01 -0.55 8.46 8.10 1jh4B1 SER 21 HA 0.00 0.24 0.86 -0.75 4.49 4.84 1jh4B1 SER 21 HB2 -0.09 0.01 0.19 -0.04 3.95 4.03 1jh4B1 SER 21 HB3 -0.04 0.05 -0.01 -0.04 3.93 3.88 1jh4B1 TYR 22 H 0.11 0.09 -0.36 -0.55 8.29 7.58 1jh4B1 TYR 22 HA 0.01 0.26 0.69 -0.75 4.56 4.77 1jh4B1 TYR 22 HB2 0.03 -0.04 0.02 -0.04 3.06 3.03 1jh4B1 TYR 22 HB3 0.01 0.03 0.04 -0.04 2.98 3.03 1jh4B1 TYR 22 HD2 0.01 0.02 0.02 -0.04 7.15 7.16 1jh4B1 TYR 22 HE2 0.01 0.01 -0.00 -0.04 6.85 6.81