============================================================================= 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 19 1.040 -9.833 1.801 2.201 -99.200 -91.000 TRP6 19 1.020 -11.216 3.068 0.773 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n1uA9 ALA 1 HA -0.02 0.02 0.20 -0.75 4.34 3.79 1n1uA9 ALA 1 HB3 -0.01 0.02 0.02 -0.04 1.41 1.40 1n1uA9 GLY 2 H -0.02 0.12 0.09 -0.55 8.43 8.06 1n1uA9 GLY 2 HA2 -0.03 -0.03 0.31 -0.51 4.01 3.75 1n1uA9 GLY 2 HA3 -0.02 0.09 0.51 -0.51 4.01 4.08 1n1uA9 GLU 3 H -0.03 0.29 -0.07 -0.55 8.60 8.24 1n1uA9 GLU 3 HA -0.03 0.10 0.88 -0.75 4.29 4.48 1n1uA9 GLU 3 HB2 -0.02 0.12 -0.22 -0.04 2.09 1.92 1n1uA9 GLU 3 HB3 -0.02 0.08 0.06 -0.04 1.99 2.07 1n1uA9 GLU 3 HG2 -0.01 0.01 -0.07 -0.04 2.34 2.23 1n1uA9 GLU 3 HG3 -0.02 0.01 -0.24 -0.04 2.34 2.05 1n1uA9 THR 4 H -0.05 0.19 0.16 -0.55 8.28 8.03 1n1uA9 THR 4 HA -0.11 0.16 1.11 -0.75 4.39 4.79 1n1uA9 THR 4 HB -0.19 0.08 0.18 -0.04 4.32 4.36 1n1uA9 THR 4 HG23 -0.11 0.01 -0.08 -0.04 1.22 1.00 1n1uA9 CYS 5 H -0.19 0.47 -0.56 -0.55 8.50 7.67 1n1uA9 CYS 5 HA -0.02 0.37 0.70 -0.75 4.58 4.86 1n1uA9 CYS 5 HB2 -0.01 0.10 -0.47 -0.04 2.97 2.55 1n1uA9 CYS 5 HB3 -0.00 -0.04 -0.14 -0.04 2.97 2.74 1n1uA9 VAL 6 H -0.18 0.21 -0.28 -0.55 8.24 7.45 1n1uA9 VAL 6 HA -0.59 0.08 0.46 -0.75 4.13 3.33 1n1uA9 VAL 6 HB -0.07 0.00 0.06 -0.04 2.12 2.07 1n1uA9 VAL 6 HG13 0.01 0.02 0.01 -0.04 0.97 0.96 1n1uA9 VAL 6 HG23 -0.31 0.02 0.09 -0.04 0.95 0.71 1n1uA9 GLY 7 H 0.03 0.13 -0.17 -0.55 8.43 7.87 1n1uA9 GLY 7 HA2 0.13 0.18 0.55 -0.51 4.01 4.36 1n1uA9 GLY 7 HA3 0.06 0.04 0.28 -0.51 4.01 3.89 1n1uA9 GLY 8 H 0.20 0.26 -0.98 -0.55 8.43 7.36 1n1uA9 GLY 8 HA2 0.19 0.04 0.24 -0.51 4.01 3.97 1n1uA9 GLY 8 HA3 0.12 0.08 0.38 -0.51 4.01 4.08 1n1uA9 THR 9 H 0.06 0.00 -0.39 -0.55 8.28 7.40 1n1uA9 THR 9 HA 0.03 0.12 0.61 -0.75 4.39 4.40 1n1uA9 THR 9 HB 0.02 0.07 -0.12 -0.04 4.32 4.25 1n1uA9 THR 9 HG23 0.03 0.07 -0.04 -0.04 1.22 1.23 1n1uA9 CYS 10 H 0.01 0.21 0.08 -0.55 8.50 8.26 1n1uA9 CYS 10 HA -0.00 0.25 0.87 -0.75 4.58 4.94 1n1uA9 CYS 10 HB2 0.00 0.16 -0.12 -0.04 2.97 2.97 1n1uA9 CYS 10 HB3 -0.01 -0.11 0.01 -0.04 2.97 2.83 1n1uA9 ASN 11 H -0.01 0.10 0.15 -0.55 8.53 8.23 1n1uA9 ASN 11 HA -0.00 0.16 0.61 -0.75 4.76 4.78 1n1uA9 ASN 11 HB2 -0.01 0.00 0.09 -0.04 2.88 2.92 1n1uA9 ASN 11 HB3 -0.01 0.01 0.11 -0.04 2.79 2.85 1n1uA9 ASN 11 HD21 -0.00 -0.01 0.01 -0.04 7.03 6.99 1n1uA9 ASN 11 HD22 -0.00 -0.01 0.01 -0.04 7.74 7.70 1n1uA9 THR 12 H -0.00 -0.08 0.00 -0.55 8.28 7.65 1n1uA9 THR 12 HA -0.00 0.12 0.38 -0.75 4.39 4.13 1n1uA9 THR 12 HB -0.00 -0.08 -0.02 -0.04 4.32 4.18 1n1uA9 THR 12 HG23 -0.00 0.04 -0.11 -0.04 1.22 1.10 1n1uA9 PRO 13 HA 0.00 0.02 0.42 -0.51 4.44 4.37 1n1uA9 PRO 13 HB2 0.00 0.01 0.03 -0.04 2.28 2.29 1n1uA9 PRO 13 HB3 0.00 0.01 0.09 -0.04 2.02 2.09 1n1uA9 PRO 13 HG2 0.00 0.01 0.09 -0.04 2.03 2.09 1n1uA9 PRO 13 HG3 0.00 0.08 0.12 -0.04 2.03 2.19 1n1uA9 PRO 13 HD2 -0.00 0.07 0.18 -0.04 3.68 3.89 1n1uA9 PRO 13 HD3 -0.00 0.19 0.26 -0.04 3.65 4.05 1n1uA9 GLY 14 H 0.00 0.14 0.18 -0.55 8.43 8.21 1n1uA9 GLY 14 HA2 0.01 0.01 0.32 -0.51 4.01 3.84 1n1uA9 GLY 14 HA3 0.00 0.04 0.41 -0.51 4.01 3.95 1n1uA9 ALA 15 H 0.01 0.18 -0.18 -0.55 8.40 7.86 1n1uA9 ALA 15 HA 0.00 0.12 0.68 -0.75 4.34 4.40 1n1uA9 ALA 15 HB3 0.00 0.05 -0.09 -0.04 1.41 1.33 1n1uA9 THR 16 H 0.01 0.69 0.35 -0.55 8.28 8.78 1n1uA9 THR 16 HA 0.02 0.12 0.67 -0.75 4.39 4.44 1n1uA9 THR 16 HB 0.01 -0.08 -0.13 -0.04 4.32 4.09 1n1uA9 THR 16 HG23 0.02 -0.02 0.02 -0.04 1.22 1.20 1n1uA9 CYS 17 H 0.03 0.16 0.15 -0.55 8.50 8.29 1n1uA9 CYS 17 HA 0.04 0.13 0.73 -0.75 4.58 4.72 1n1uA9 CYS 17 HB2 0.06 0.07 -0.03 -0.04 2.97 3.03 1n1uA9 CYS 17 HB3 0.07 0.01 0.10 -0.04 2.97 3.10 1n1uA9 SER 18 H 0.05 0.62 0.15 -0.55 8.46 8.73 1n1uA9 SER 18 HA 0.09 0.14 0.66 -0.75 4.49 4.62 1n1uA9 SER 18 HB2 0.02 -0.03 -0.26 -0.04 3.95 3.64 1n1uA9 SER 18 HB3 0.04 0.03 -0.01 -0.04 3.93 3.95 1n1uA9 TRP 19 H 0.25 0.12 -0.06 -0.55 7.97 7.73 1n1uA9 TRP 19 HA 0.00 -0.09 0.33 -0.75 4.62 4.10 1n1uA9 TRP 19 HB2 0.00 0.01 0.12 -0.04 3.23 3.31 1n1uA9 TRP 19 HB3 0.00 0.03 0.03 -0.04 3.23 3.25 1n1uA9 TRP 19 HD1 0.00 0.07 0.11 -0.04 7.22 7.36 1n1uA9 TRP 19 HE1 0.00 0.40 0.23 -0.04 10.20 10.80 1n1uA9 TRP 19 HE3 0.00 0.01 -0.32 -0.04 7.59 7.24 1n1uA9 TRP 19 HZ2 0.00 0.02 0.06 -0.04 7.44 7.47 1n1uA9 TRP 19 HZ3 0.00 -0.01 -0.04 -0.04 7.13 7.04 1n1uA9 TRP 19 HH2 0.00 -0.01 0.01 -0.04 7.19 7.14 1n1uA9 PRO 20 HA -1.36 0.07 0.18 -0.51 4.44 2.82 1n1uA9 PRO 20 HB2 -0.77 -0.05 0.19 -0.04 2.28 1.61 1n1uA9 PRO 20 HB3 -2.16 0.06 0.10 -0.04 2.02 -0.03 1n1uA9 PRO 20 HG2 -0.31 0.02 0.01 -0.04 2.03 1.71 1n1uA9 PRO 20 HG3 -0.41 0.04 0.07 -0.04 2.03 1.69 1n1uA9 PRO 20 HD2 -0.11 0.11 0.19 -0.04 3.68 3.83 1n1uA9 PRO 20 HD3 -0.01 0.13 0.33 -0.04 3.65 4.06 1n1uA9 VAL 21 H -0.10 0.77 -0.07 -0.55 8.24 8.29 1n1uA9 VAL 21 HA -0.13 0.05 1.12 -0.75 4.13 4.43 1n1uA9 VAL 21 HB -0.05 0.09 0.22 -0.04 2.12 2.33 1n1uA9 VAL 21 HG13 -0.10 -0.02 -0.13 -0.04 0.97 0.68 1n1uA9 VAL 21 HG23 -0.03 0.06 -0.07 -0.04 0.95 0.87 1n1uA9 CYS 22 H -0.04 0.59 0.26 -0.55 8.50 8.76 1n1uA9 CYS 22 HA -0.00 0.14 0.96 -0.75 4.58 4.93 1n1uA9 CYS 22 HB2 -0.02 0.02 -0.10 -0.04 2.97 2.83 1n1uA9 CYS 22 HB3 -0.01 0.08 -0.08 -0.04 2.97 2.93 1n1uA9 THR 23 H 0.01 0.80 0.22 -0.55 8.28 8.76 1n1uA9 THR 23 HA -0.00 0.18 0.89 -0.75 4.39 4.71 1n1uA9 THR 23 HB 0.01 -0.10 -0.28 -0.04 4.32 3.91 1n1uA9 THR 23 HG23 0.00 0.05 -0.41 -0.04 1.22 0.83 1n1uA9 ARG 24 H 0.00 0.89 0.16 -0.55 8.46 8.96 1n1uA9 ARG 24 HA 0.00 0.03 0.75 -0.75 4.34 4.37 1n1uA9 ARG 24 HB2 -0.00 0.06 -0.08 -0.04 1.90 1.84 1n1uA9 ARG 24 HB3 0.00 0.02 -0.05 -0.04 1.80 1.73 1n1uA9 ARG 24 HG2 0.00 0.03 -0.14 -0.04 1.67 1.52 1n1uA9 ARG 24 HG3 0.00 0.01 -0.12 -0.04 1.67 1.52 1n1uA9 ARG 24 HD2 0.00 -0.09 0.25 -0.04 3.22 3.34 1n1uA9 ARG 24 HD3 0.00 0.16 -0.23 -0.04 3.22 3.11 1n1uA9 ASN 25 H 0.00 0.19 0.13 -0.55 8.53 8.31 1n1uA9 ASN 25 HA 0.00 0.04 0.33 -0.75 4.76 4.38 1n1uA9 ASN 25 HB2 0.00 -0.01 -0.10 -0.04 2.88 2.73 1n1uA9 ASN 25 HB3 0.00 0.17 0.13 -0.04 2.79 3.05 1n1uA9 ASN 25 HD21 0.00 0.04 0.10 -0.04 7.03 7.13 1n1uA9 ASN 25 HD22 0.00 -0.02 0.05 -0.04 7.74 7.73 1n1uA9 GLY 26 H 0.01 0.01 -0.27 -0.55 8.43 7.63 1n1uA9 GLY 26 HA2 0.01 -0.02 0.19 -0.51 4.01 3.68 1n1uA9 GLY 26 HA3 0.00 0.12 0.43 -0.51 4.01 4.05 1n1uA9 LEU 27 H 0.00 0.24 -0.61 -0.55 8.37 7.46 1n1uA9 LEU 27 HA 0.00 0.21 0.94 -0.75 4.35 4.74 1n1uA9 LEU 27 HB2 -0.00 0.11 0.08 -0.04 1.64 1.79 1n1uA9 LEU 27 HB3 -0.00 0.04 0.02 -0.04 1.64 1.66 1n1uA9 LEU 27 HG 0.00 0.11 -0.27 -0.04 1.64 1.44 1n1uA9 LEU 27 HD13 -0.00 -0.02 -0.01 -0.04 0.93 0.86 1n1uA9 LEU 27 HD23 0.00 -0.00 -0.01 -0.04 0.89 0.84 1n1uA9 PRO 28 HA -0.00 0.06 0.51 -0.51 4.44 4.50 1n1uA9 PRO 28 HB2 -0.01 0.02 0.01 -0.04 2.28 2.26 1n1uA9 PRO 28 HB3 -0.01 0.03 0.08 -0.04 2.02 2.09 1n1uA9 PRO 28 HG2 -0.00 0.02 0.08 -0.04 2.03 2.08 1n1uA9 PRO 28 HG3 -0.00 0.03 0.04 -0.04 2.03 2.05 1n1uA9 PRO 28 HD2 -0.00 0.10 0.21 -0.04 3.68 3.95 1n1uA9 PRO 28 HD3 0.00 0.21 0.21 -0.04 3.65 4.02 1n1uA9 VAL 29 H -0.01 0.71 0.31 -0.55 8.24 8.70 1n1uA9 VAL 29 HA -0.01 0.15 0.50 -0.75 4.13 4.02 1n1uA9 VAL 29 HB -0.01 -0.09 -0.05 -0.04 2.12 1.92 1n1uA9 VAL 29 HG13 -0.01 0.03 -0.08 -0.04 0.97 0.87 1n1uA9 VAL 29 HG23 -0.00 -0.03 -0.32 -0.04 0.95 0.55