============================================================================= 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. TRP 3 1.040 0.220 5.019 -10.169 -99.200 -91.000 TRP6 3 1.020 -0.619 5.385 -7.950 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n09A1 CYS 2 H -0.05 0.19 0.12 -0.55 8.50 8.20 1n09A1 CYS 2 HA -0.10 -0.03 0.33 -0.75 4.58 4.02 1n09A1 CYS 2 HB2 -0.11 -0.02 0.04 -0.04 2.97 2.83 1n09A1 CYS 2 HB3 -0.20 0.01 -0.12 -0.04 2.97 2.61 1n09A1 THR 3 H -0.15 0.75 0.33 -0.55 8.28 8.66 1n09A1 THR 3 HA -0.09 0.14 0.76 -0.75 4.39 4.44 1n09A1 THR 3 HB -0.01 0.02 -0.15 -0.04 4.32 4.14 1n09A1 THR 3 HG23 -0.01 0.03 -0.09 -0.04 1.22 1.12 1n09A1 TRP 4 H 0.20 0.16 0.17 -0.55 7.97 7.95 1n09A1 TRP 4 HA 0.00 0.24 0.86 -0.75 4.62 4.97 1n09A1 TRP 4 HB2 0.00 -0.01 0.05 -0.04 3.23 3.23 1n09A1 TRP 4 HB3 0.00 0.03 -0.16 -0.04 3.23 3.06 1n09A1 TRP 4 HD1 0.00 -0.01 -0.03 -0.04 7.22 7.15 1n09A1 TRP 4 HE1 0.00 0.01 -0.08 -0.04 10.20 10.09 1n09A1 TRP 4 HE3 0.00 0.01 -0.55 -0.04 7.59 7.01 1n09A1 TRP 4 HZ2 0.00 0.00 -0.08 -0.04 7.44 7.33 1n09A1 TRP 4 HZ3 0.00 0.07 -0.26 -0.04 7.13 6.89 1n09A1 TRP 4 HH2 0.00 0.01 -0.07 -0.04 7.19 7.08 1n09A1 GLU 5 H 0.25 0.86 0.22 -0.55 8.60 9.39 1n09A1 GLU 5 HA 0.10 0.12 0.80 -0.75 4.29 4.55 1n09A1 GLU 5 HB2 0.05 0.03 -0.14 -0.04 2.09 1.99 1n09A1 GLU 5 HB3 0.06 -0.00 0.11 -0.04 1.99 2.12 1n09A1 GLU 5 HG2 0.04 0.02 0.02 -0.04 2.34 2.38 1n09A1 GLU 5 HG3 0.03 0.01 -0.03 -0.04 2.34 2.31 1n09A1 GLY 6 H 0.08 0.23 0.02 -0.55 8.43 8.22 1n09A1 GLY 6 HA2 0.04 0.06 0.38 -0.51 4.01 3.98 1n09A1 GLY 6 HA3 0.05 0.06 0.52 -0.51 4.01 4.13 1n09A1 ASN 7 H 0.10 0.39 0.36 -0.55 8.53 8.84 1n09A1 ASN 7 HA 0.05 0.10 0.48 -0.75 4.76 4.64 1n09A1 ASN 7 HB2 0.02 -0.00 0.15 -0.04 2.88 3.01 1n09A1 ASN 7 HB3 -0.01 0.07 -0.11 -0.04 2.79 2.71 1n09A1 ASN 7 HD21 0.08 0.01 -0.19 -0.04 7.03 6.89 1n09A1 ASN 7 HD22 0.05 -0.01 -0.08 -0.04 7.74 7.66 1n09A1 LYS 8 H 0.21 0.48 0.20 -0.55 8.42 8.76 1n09A1 LYS 8 HA 0.23 0.13 0.68 -0.75 4.32 4.60 1n09A1 LYS 8 HB2 0.09 -0.01 0.10 -0.04 1.87 2.00 1n09A1 LYS 8 HB3 0.07 0.00 0.05 -0.04 1.79 1.87 1n09A1 LYS 8 HG2 0.01 0.12 0.08 -0.04 1.46 1.63 1n09A1 LYS 8 HG3 0.06 0.00 0.14 -0.04 1.46 1.62 1n09A1 LYS 8 HD2 0.01 0.01 -0.01 -0.04 1.69 1.66 1n09A1 LYS 8 HD3 0.01 -0.00 0.04 -0.04 1.68 1.69 1n09A1 LYS 8 HE2 0.03 -0.02 0.01 -0.04 2.99 2.98 1n09A1 LYS 8 HE3 0.02 -0.01 0.01 -0.04 2.99 2.97 1n09A1 LEU 9 H -0.07 0.17 0.12 -0.55 8.37 8.04 1n09A1 LEU 9 HA -0.60 0.20 0.79 -0.75 4.35 3.98 1n09A1 LEU 9 HB2 -1.02 -0.00 0.02 -0.04 1.64 0.61 1n09A1 LEU 9 HB3 -0.33 -0.02 0.10 -0.04 1.64 1.35 1n09A1 LEU 9 HG -0.36 0.01 -0.30 -0.04 1.64 0.95 1n09A1 LEU 9 HD13 -0.90 0.03 -0.18 -0.04 0.93 -0.17 1n09A1 LEU 9 HD23 -0.26 -0.01 -0.09 -0.04 0.89 0.48 1n09A1 THR 10 H -0.21 0.84 0.34 -0.55 8.28 8.70 1n09A1 THR 10 HA -0.09 0.13 0.78 -0.75 4.39 4.46 1n09A1 THR 10 HB -0.04 -0.01 -0.03 -0.04 4.32 4.20 1n09A1 THR 10 HG23 -0.03 -0.00 -0.03 -0.04 1.22 1.11 1n09A1 CYS 11 H -0.07 0.22 0.04 -0.55 8.50 8.14 1n09A1 CYS 11 HA -0.07 0.18 0.70 -0.75 4.58 4.63 1n09A1 CYS 11 HB2 -0.06 0.02 0.06 -0.04 2.97 2.95 1n09A1 CYS 11 HB3 -0.06 0.06 0.06 -0.04 2.97 2.99