============================================================================= 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. TRP 10 1.040 -12.661 -1.496 4.100 -99.200 -91.000 TRP6 10 1.020 -13.667 -1.178 6.210 -99.200 -91.000 TYR 28 0.840 1.609 6.686 0.225 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kcgA9 GLY 1 HA2 0.06 -0.01 0.04 -0.51 4.01 3.59 2kcgA9 GLY 1 HA3 0.05 0.20 0.06 -0.51 4.01 3.81 2kcgA9 ILE 2 H 0.08 0.46 0.00 -0.55 8.25 8.24 2kcgA9 ILE 2 HA 0.08 0.17 0.83 -0.75 4.18 4.50 2kcgA9 ILE 2 HB 0.02 0.06 0.17 -0.04 1.89 2.10 2kcgA9 ILE 2 HG12 0.03 0.09 -0.02 -0.04 1.49 1.55 2kcgA9 ILE 2 HG13 0.02 -0.05 0.01 -0.04 1.21 1.15 2kcgA9 ILE 2 HG23 -0.02 0.02 -0.06 -0.04 0.93 0.83 2kcgA9 ILE 2 HD13 0.03 -0.00 -0.07 -0.04 0.88 0.79 2kcgA9 PRO 3 HA -0.54 0.08 0.51 -0.51 4.44 3.99 2kcgA9 PRO 3 HB2 -0.26 -0.02 0.07 -0.04 2.28 2.03 2kcgA9 PRO 3 HB3 -0.65 0.04 0.02 -0.04 2.02 1.38 2kcgA9 PRO 3 HG2 -0.24 0.03 0.07 -0.04 2.03 1.85 2kcgA9 PRO 3 HG3 -1.11 0.07 0.02 -0.04 2.03 0.97 2kcgA9 PRO 3 HD2 -0.08 0.08 0.21 -0.04 3.68 3.85 2kcgA9 PRO 3 HD3 0.04 0.31 0.29 -0.04 3.65 4.24 2kcgA9 CYS 4 H -0.13 0.71 0.43 -0.55 8.50 8.96 2kcgA9 CYS 4 HA -0.04 0.17 0.47 -0.75 4.58 4.42 2kcgA9 CYS 4 HB2 -0.03 -0.08 0.01 -0.04 2.97 2.83 2kcgA9 CYS 4 HB3 -0.02 -0.03 0.11 -0.04 2.97 2.98 2kcgA9 GLY 5 H -0.14 0.11 -0.51 -0.55 8.43 7.34 2kcgA9 GLY 5 HA2 -0.08 0.04 0.26 -0.51 4.01 3.72 2kcgA9 GLY 5 HA3 -0.05 0.19 0.68 -0.51 4.01 4.32 2kcgA9 GLU 6 H -0.04 0.09 -0.62 -0.55 8.60 7.48 2kcgA9 GLU 6 HA -0.01 0.14 0.59 -0.75 4.29 4.26 2kcgA9 GLU 6 HB2 -0.01 -0.06 0.03 -0.04 2.09 2.01 2kcgA9 GLU 6 HB3 0.00 0.01 0.01 -0.04 1.99 1.97 2kcgA9 GLU 6 HG2 0.00 0.09 0.03 -0.04 2.34 2.42 2kcgA9 GLU 6 HG3 -0.01 0.15 -0.03 -0.04 2.34 2.41 2kcgA9 SER 7 H 0.00 0.22 0.24 -0.55 8.46 8.37 2kcgA9 SER 7 HA -0.01 0.00 1.07 -0.75 4.49 4.80 2kcgA9 SER 7 HB2 0.01 -0.07 0.18 -0.04 3.95 4.02 2kcgA9 SER 7 HB3 -0.02 0.26 0.18 -0.04 3.93 4.31 2kcgA9 CYS 8 H -0.01 0.25 -0.31 -0.55 8.50 7.89 2kcgA9 CYS 8 HA 0.01 0.46 0.58 -0.75 4.58 4.89 2kcgA9 CYS 8 HB2 -0.01 0.08 0.00 -0.04 2.97 3.01 2kcgA9 CYS 8 HB3 0.01 -0.15 -0.05 -0.04 2.97 2.74 2kcgA9 VAL 9 H -0.04 0.23 -0.60 -0.55 8.24 7.29 2kcgA9 VAL 9 HA -0.29 0.08 0.43 -0.75 4.13 3.60 2kcgA9 VAL 9 HB -0.13 -0.05 0.06 -0.04 2.12 1.96 2kcgA9 VAL 9 HG13 -0.67 0.01 -0.03 -0.04 0.97 0.24 2kcgA9 VAL 9 HG23 -0.07 0.04 0.02 -0.04 0.95 0.90 2kcgA9 TRP 10 H 0.09 -0.02 -0.07 -0.55 7.97 7.42 2kcgA9 TRP 10 HA 0.00 0.24 0.86 -0.75 4.62 4.98 2kcgA9 TRP 10 HB2 0.00 -0.06 0.07 -0.04 3.23 3.21 2kcgA9 TRP 10 HB3 0.00 0.02 -0.00 -0.04 3.23 3.21 2kcgA9 TRP 10 HD1 0.00 -0.02 -0.05 -0.04 7.22 7.12 2kcgA9 TRP 10 HE1 0.00 -0.00 -0.05 -0.04 10.20 10.11 2kcgA9 TRP 10 HE3 0.00 -0.00 0.06 -0.04 7.59 7.61 2kcgA9 TRP 10 HZ2 0.00 -0.01 -0.02 -0.04 7.44 7.37 2kcgA9 TRP 10 HZ3 0.00 -0.02 0.01 -0.04 7.13 7.09 2kcgA9 TRP 10 HH2 0.00 -0.02 -0.00 -0.04 7.19 7.13 2kcgA9 ILE 11 H 0.20 0.00 0.12 -0.55 8.25 8.02 2kcgA9 ILE 11 HA 0.10 0.27 0.91 -0.75 4.18 4.70 2kcgA9 ILE 11 HB 0.11 -0.01 -0.04 -0.04 1.89 1.90 2kcgA9 ILE 11 HG12 0.05 -0.06 -0.02 -0.04 1.49 1.42 2kcgA9 ILE 11 HG13 0.05 0.20 -0.07 -0.04 1.21 1.35 2kcgA9 ILE 11 HG23 0.09 -0.02 0.03 -0.04 0.93 0.99 2kcgA9 ILE 11 HD13 0.05 0.00 0.04 -0.04 0.88 0.93 2kcgA9 PRO 12 HA 0.02 -0.04 0.34 -0.51 4.44 4.25 2kcgA9 PRO 12 HB2 0.02 0.07 -0.06 -0.04 2.28 2.27 2kcgA9 PRO 12 HB3 0.02 0.00 0.06 -0.04 2.02 2.06 2kcgA9 PRO 12 HG2 0.03 0.05 0.05 -0.04 2.03 2.11 2kcgA9 PRO 12 HG3 0.03 0.06 0.03 -0.04 2.03 2.11 2kcgA9 PRO 12 HD2 0.04 0.09 0.17 -0.04 3.68 3.94 2kcgA9 PRO 12 HD3 0.05 0.24 0.19 -0.04 3.65 4.09 2kcgA9 CYS 13 H 0.02 0.04 0.02 -0.55 8.50 8.03 2kcgA9 CYS 13 HA 0.02 0.13 0.39 -0.75 4.58 4.37 2kcgA9 CYS 13 HB2 0.01 -0.02 -0.11 -0.04 2.97 2.81 2kcgA9 CYS 13 HB3 0.01 -0.06 -0.02 -0.04 2.97 2.86 2kcgA9 ILE 14 H 0.01 0.16 0.17 -0.55 8.25 8.05 2kcgA9 ILE 14 HA 0.01 0.21 0.54 -0.75 4.18 4.19 2kcgA9 ILE 14 HB 0.01 -0.03 0.12 -0.04 1.89 1.94 2kcgA9 ILE 14 HG12 0.01 0.04 0.03 -0.04 1.49 1.53 2kcgA9 ILE 14 HG13 0.01 0.07 0.00 -0.04 1.21 1.26 2kcgA9 ILE 14 HG23 0.01 0.02 -0.05 -0.04 0.93 0.86 2kcgA9 ILE 14 HD13 0.02 0.02 0.07 -0.04 0.88 0.94 2kcgA9 SER 15 H 0.01 0.07 -0.01 -0.55 8.46 7.97 2kcgA9 SER 15 HA 0.01 0.16 0.39 -0.75 4.49 4.29 2kcgA9 SER 15 HB2 0.00 0.03 0.10 -0.04 3.95 4.04 2kcgA9 SER 15 HB3 0.00 -0.01 -0.04 -0.04 3.93 3.84 2kcgA9 SER 16 H 0.01 0.11 -1.04 -0.55 8.46 7.00 2kcgA9 SER 16 HA 0.02 0.12 0.37 -0.75 4.49 4.24 2kcgA9 SER 16 HB2 0.01 0.16 -0.01 -0.04 3.95 4.07 2kcgA9 SER 16 HB3 0.02 0.09 0.00 -0.04 3.93 4.00 2kcgA9 ALA 17 H 0.01 0.32 -0.25 -0.55 8.40 7.93 2kcgA9 ALA 17 HA 0.01 0.10 0.36 -0.75 4.34 4.05 2kcgA9 ALA 17 HB3 0.01 0.01 0.06 -0.04 1.41 1.45 2kcgA9 ILE 18 H 0.01 0.12 -0.55 -0.55 8.25 7.28 2kcgA9 ILE 18 HA 0.01 0.09 0.50 -0.75 4.18 4.02 2kcgA9 ILE 18 HB 0.01 0.15 0.16 -0.04 1.89 2.16 2kcgA9 ILE 18 HG12 0.00 -0.02 0.02 -0.04 1.49 1.46 2kcgA9 ILE 18 HG13 0.00 0.03 -0.00 -0.04 1.21 1.20 2kcgA9 ILE 18 HG23 0.01 -0.01 -0.04 -0.04 0.93 0.85 2kcgA9 ILE 18 HD13 0.01 -0.03 -0.02 -0.04 0.88 0.79 2kcgA9 GLY 19 H 0.01 0.21 -0.29 -0.55 8.43 7.81 2kcgA9 GLY 19 HA2 0.01 0.04 0.24 -0.51 4.01 3.79 2kcgA9 GLY 19 HA3 0.01 0.08 0.59 -0.51 4.01 4.18 2kcgA9 CYS 20 H 0.02 0.16 0.10 -0.55 8.50 8.23 2kcgA9 CYS 20 HA 0.04 0.24 0.35 -0.75 4.58 4.45 2kcgA9 CYS 20 HB2 0.02 -0.18 -0.44 -0.04 2.97 2.34 2kcgA9 CYS 20 HB3 0.03 -0.08 -0.32 -0.04 2.97 2.56 2kcgA9 SER 21 H 0.07 0.73 0.36 -0.55 8.46 9.07 2kcgA9 SER 21 HA 0.03 0.14 0.98 -0.75 4.49 4.89 2kcgA9 SER 21 HB2 0.01 0.02 -0.01 -0.04 3.95 3.93 2kcgA9 SER 21 HB3 0.02 0.08 -0.01 -0.04 3.93 3.98 2kcgA9 CYS 22 H 0.02 0.17 0.10 -0.55 8.50 8.25 2kcgA9 CYS 22 HA 0.06 -0.02 0.23 -0.75 4.58 4.10 2kcgA9 CYS 22 HB2 0.02 -0.02 0.04 -0.04 2.97 2.96 2kcgA9 CYS 22 HB3 0.01 0.06 0.11 -0.04 2.97 3.10 2kcgA9 LYS 23 H 0.12 0.64 0.17 -0.55 8.42 8.79 2kcgA9 LYS 23 HA -0.03 0.10 0.84 -0.75 4.32 4.47 2kcgA9 LYS 23 HB2 -0.20 0.07 0.17 -0.04 1.87 1.87 2kcgA9 LYS 23 HB3 -0.21 -0.01 0.04 -0.04 1.79 1.56 2kcgA9 LYS 23 HG2 -0.07 0.04 -0.20 -0.04 1.46 1.19 2kcgA9 LYS 23 HG3 0.02 0.18 -0.34 -0.04 1.46 1.28 2kcgA9 LYS 23 HD2 -0.60 -0.01 -0.05 -0.04 1.69 0.99 2kcgA9 LYS 23 HD3 -0.27 -0.02 -0.05 -0.04 1.68 1.31 2kcgA9 LYS 23 HE2 0.02 0.03 -0.03 -0.04 2.99 2.98 2kcgA9 LYS 23 HE3 -0.08 -0.00 -0.08 -0.04 2.99 2.79 2kcgA9 SER 24 H -0.02 0.21 0.09 -0.55 8.46 8.19 2kcgA9 SER 24 HA -0.03 0.06 0.31 -0.75 4.49 4.09 2kcgA9 SER 24 HB2 0.03 0.20 -0.02 -0.04 3.95 4.12 2kcgA9 SER 24 HB3 -0.00 0.02 0.18 -0.04 3.93 4.08 2kcgA9 LYS 25 H -0.01 0.04 -0.33 -0.55 8.42 7.57 2kcgA9 LYS 25 HA -0.04 0.06 0.03 -0.75 4.32 3.63 2kcgA9 LYS 25 HB2 -0.08 0.27 -0.08 -0.04 1.87 1.95 2kcgA9 LYS 25 HB3 -0.11 -0.13 -0.10 -0.04 1.79 1.40 2kcgA9 LYS 25 HG2 -0.11 0.11 -0.07 -0.04 1.46 1.35 2kcgA9 LYS 25 HG3 -0.10 -0.08 -0.24 -0.04 1.46 1.00 2kcgA9 LYS 25 HD2 -0.23 -0.03 -0.02 -0.04 1.69 1.37 2kcgA9 LYS 25 HD3 -0.32 -0.08 0.15 -0.04 1.68 1.38 2kcgA9 LYS 25 HE2 -0.20 0.03 0.03 -0.04 2.99 2.81 2kcgA9 LYS 25 HE3 -0.19 -0.08 -0.01 -0.04 2.99 2.67 2kcgA9 VAL 26 H 0.08 0.31 -0.61 -0.55 8.24 7.48 2kcgA9 VAL 26 HA 0.01 0.03 0.95 -0.75 4.13 4.36 2kcgA9 VAL 26 HB 0.40 0.13 0.05 -0.04 2.12 2.66 2kcgA9 VAL 26 HG13 -0.26 0.01 -0.09 -0.04 0.97 0.58 2kcgA9 VAL 26 HG23 0.04 0.02 -0.24 -0.04 0.95 0.74 2kcgA9 CYS 27 H -0.01 0.58 0.25 -0.55 8.50 8.78 2kcgA9 CYS 27 HA 0.12 0.28 0.57 -0.75 4.58 4.79 2kcgA9 CYS 27 HB2 -0.00 0.08 0.04 -0.04 2.97 3.05 2kcgA9 CYS 27 HB3 0.03 -0.01 -0.26 -0.04 2.97 2.69 2kcgA9 TYR 28 H 0.27 0.69 0.34 -0.55 8.29 9.03 2kcgA9 TYR 28 HA -0.00 0.02 0.81 -0.75 4.56 4.63 2kcgA9 TYR 28 HB2 -0.01 0.02 -0.06 -0.04 3.06 2.97 2kcgA9 TYR 28 HB3 -0.00 0.05 -0.47 -0.04 2.98 2.51 2kcgA9 TYR 28 HD2 -0.01 0.21 -0.27 -0.04 7.15 7.05 2kcgA9 TYR 28 HE2 -0.01 0.08 -0.02 -0.04 6.85 6.86 2kcgA9 ARG 29 H 0.08 0.92 0.09 -0.55 8.46 9.01 2kcgA9 ARG 29 HA 0.05 0.15 0.81 -0.75 4.34 4.61 2kcgA9 ARG 29 HB2 0.02 -0.14 -0.24 -0.04 1.90 1.51 2kcgA9 ARG 29 HB3 0.02 0.06 0.04 -0.04 1.80 1.87 2kcgA9 ARG 29 HG2 0.02 0.03 -0.19 -0.04 1.67 1.50 2kcgA9 ARG 29 HG3 0.02 0.08 -0.35 -0.04 1.67 1.38 2kcgA9 ARG 29 HD2 0.01 -0.10 -0.18 -0.04 3.22 2.91 2kcgA9 ARG 29 HD3 0.01 0.01 -0.12 -0.04 3.22 3.08 2kcgA9 ASN 30 H 0.04 0.14 0.01 -0.55 8.53 8.17 2kcgA9 ASN 30 HA 0.02 -0.02 0.20 -0.75 4.76 4.21 2kcgA9 ASN 30 HB2 0.02 0.18 -0.09 -0.04 2.88 2.95 2kcgA9 ASN 30 HB3 0.02 -0.03 0.09 -0.04 2.79 2.83 2kcgA9 ASN 30 HD21 0.01 -0.00 0.01 -0.04 7.03 7.01 2kcgA9 ASN 30 HD22 0.01 -0.01 -0.01 -0.04 7.74 7.69