============================================================================= 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 9 1.040 -12.256 -5.532 1.846 -99.200 -91.000 TRP6 9 1.020 -13.412 -6.816 3.453 -99.200 -91.000 TYR 27 0.840 0.829 6.933 -3.213 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2knnA16 GLY 1 HA2 0.13 -0.04 0.01 -0.51 4.01 3.61 2knnA16 GLY 1 HA3 0.06 0.09 0.15 -0.51 4.01 3.80 2knnA16 ILE 2 H 0.06 0.57 0.08 -0.55 8.25 8.40 2knnA16 ILE 2 HA -0.03 0.12 0.88 -0.75 4.18 4.40 2knnA16 ILE 2 HB -0.04 0.11 0.17 -0.04 1.89 2.08 2knnA16 ILE 2 HG12 0.01 0.14 -0.37 -0.04 1.49 1.23 2knnA16 ILE 2 HG13 -0.01 -0.08 -0.02 -0.04 1.21 1.06 2knnA16 ILE 2 HG23 -0.08 0.01 -0.03 -0.04 0.93 0.79 2knnA16 ILE 2 HD13 0.00 0.02 0.05 -0.04 0.88 0.91 2knnA16 PRO 3 HA -1.53 0.05 0.58 -0.51 4.44 3.03 2knnA16 PRO 3 HB2 -0.33 -0.11 0.05 -0.04 2.28 1.86 2knnA16 PRO 3 HB3 -0.87 0.04 0.13 -0.04 2.02 1.28 2knnA16 PRO 3 HG2 -0.19 0.04 0.12 -0.04 2.03 1.96 2knnA16 PRO 3 HG3 -0.15 0.04 0.10 -0.04 2.03 1.98 2knnA16 PRO 3 HD2 -0.15 0.14 0.27 -0.04 3.68 3.90 2knnA16 PRO 3 HD3 -0.20 0.15 0.15 -0.04 3.65 3.70 2knnA16 CYS 4 H -0.25 0.57 0.39 -0.55 8.50 8.65 2knnA16 CYS 4 HA -0.09 0.21 0.58 -0.75 4.58 4.52 2knnA16 CYS 4 HB2 -0.03 -0.00 -0.08 -0.04 2.97 2.82 2knnA16 CYS 4 HB3 -0.03 0.00 0.03 -0.04 2.97 2.94 2knnA16 GLY 5 H -0.14 0.02 -0.36 -0.55 8.43 7.40 2knnA16 GLY 5 HA2 -0.04 0.02 0.17 -0.51 4.01 3.65 2knnA16 GLY 5 HA3 -0.04 0.15 0.27 -0.51 4.01 3.88 2knnA16 SER 7 H 0.03 0.08 0.10 -0.55 8.46 8.12 2knnA16 SER 7 HA 0.06 -0.07 0.34 -0.75 4.49 4.07 2knnA16 SER 7 HB2 0.06 -0.10 0.02 -0.04 3.95 3.89 2knnA16 SER 7 HB3 0.06 0.12 0.20 -0.04 3.93 4.26 2knnA16 CYS 8 H 0.06 0.74 -0.12 -0.55 8.50 8.63 2knnA16 CYS 8 HA 0.06 0.36 0.50 -0.75 4.58 4.74 2knnA16 CYS 8 HB2 0.04 0.07 -0.43 -0.04 2.97 2.61 2knnA16 CYS 8 HB3 0.03 -0.15 -0.42 -0.04 2.97 2.39 2knnA16 VAL 9 H 0.10 0.12 -0.02 -0.55 8.24 7.89 2knnA16 VAL 9 HA 0.08 0.11 0.53 -0.75 4.13 4.09 2knnA16 VAL 9 HB 0.26 -0.08 0.10 -0.04 2.12 2.37 2knnA16 VAL 9 HG13 0.31 0.02 0.01 -0.04 0.97 1.26 2knnA16 VAL 9 HG23 0.10 -0.00 0.09 -0.04 0.95 1.09 2knnA16 TRP 10 H 0.26 -0.07 -0.05 -0.55 7.97 7.56 2knnA16 TRP 10 HA 0.00 0.23 0.74 -0.75 4.62 4.84 2knnA16 TRP 10 HB2 0.00 -0.09 0.04 -0.04 3.23 3.14 2knnA16 TRP 10 HB3 0.00 0.03 -0.06 -0.04 3.23 3.16 2knnA16 TRP 10 HD1 0.00 -0.15 -0.42 -0.04 7.22 6.62 2knnA16 TRP 10 HE1 0.00 -0.01 -0.04 -0.04 10.20 10.11 2knnA16 TRP 10 HE3 0.00 -0.01 -0.02 -0.04 7.59 7.52 2knnA16 TRP 10 HZ2 0.00 -0.00 -0.01 -0.04 7.44 7.39 2knnA16 TRP 10 HZ3 0.00 -0.01 -0.01 -0.04 7.13 7.08 2knnA16 TRP 10 HH2 0.00 -0.01 -0.00 -0.04 7.19 7.14 2knnA16 ILE 11 H 0.22 -0.05 0.07 -0.55 8.25 7.94 2knnA16 ILE 11 HA 0.11 0.16 0.54 -0.75 4.18 4.24 2knnA16 ILE 11 HB 0.08 -0.04 0.10 -0.04 1.89 1.98 2knnA16 ILE 11 HG12 0.09 0.06 0.01 -0.04 1.49 1.60 2knnA16 ILE 11 HG13 0.12 -0.12 0.06 -0.04 1.21 1.23 2knnA16 ILE 11 HG23 0.05 0.03 -0.03 -0.04 0.93 0.93 2knnA16 ILE 11 HD13 0.03 0.01 0.01 -0.04 0.88 0.90 2knnA16 PRO 12 HA 0.03 0.06 0.36 -0.51 4.44 4.38 2knnA16 PRO 12 HB2 0.02 -0.01 -0.11 -0.04 2.28 2.14 2knnA16 PRO 12 HB3 0.02 0.08 0.05 -0.04 2.02 2.13 2knnA16 PRO 12 HG2 0.03 -0.07 0.07 -0.04 2.03 2.02 2knnA16 PRO 12 HG3 0.03 0.08 0.07 -0.04 2.03 2.16 2knnA16 PRO 12 HD2 0.06 0.03 0.24 -0.04 3.68 3.97 2knnA16 PRO 12 HD3 0.06 0.33 0.28 -0.04 3.65 4.27 2knnA16 CYS 13 H 0.02 0.15 0.04 -0.55 8.50 8.16 2knnA16 CYS 13 HA 0.02 0.15 0.57 -0.75 4.58 4.57 2knnA16 CYS 13 HB2 0.03 0.00 0.07 -0.04 2.97 3.03 2knnA16 CYS 13 HB3 0.02 0.02 -0.03 -0.04 2.97 2.94 2knnA16 ILE 14 H 0.02 0.38 -0.00 -0.55 8.25 8.10 2knnA16 ILE 14 HA 0.01 0.16 0.93 -0.75 4.18 4.53 2knnA16 ILE 14 HB 0.02 -0.03 0.02 -0.04 1.89 1.86 2knnA16 ILE 14 HG12 0.01 0.08 -0.17 -0.04 1.49 1.37 2knnA16 ILE 14 HG13 0.02 -0.12 -0.55 -0.04 1.21 0.52 2knnA16 ILE 14 HG23 0.01 -0.01 -0.23 -0.04 0.93 0.66 2knnA16 ILE 14 HD13 0.01 0.02 -0.09 -0.04 0.88 0.79 2knnA16 SER 15 H 0.02 0.21 0.09 -0.55 8.46 8.23 2knnA16 SER 15 HA 0.01 0.09 0.40 -0.75 4.49 4.24 2knnA16 SER 15 HB2 0.01 0.05 0.19 -0.04 3.95 4.15 2knnA16 SER 15 HB3 0.01 0.06 0.05 -0.04 3.93 4.01 2knnA16 SER 16 H 0.01 0.62 -0.22 -0.55 8.46 8.32 2knnA16 SER 16 HA 0.01 0.06 0.35 -0.75 4.49 4.15 2knnA16 SER 16 HB2 0.00 0.01 0.00 -0.04 3.95 3.93 2knnA16 SER 16 HB3 0.01 0.17 0.08 -0.04 3.93 4.15 2knnA16 ALA 17 H 0.01 0.14 0.21 -0.55 8.40 8.21 2knnA16 ALA 17 HA 0.01 -0.00 0.38 -0.75 4.34 3.98 2knnA16 ALA 17 HB3 0.00 0.06 0.04 -0.04 1.41 1.47 2knnA16 ILE 18 H 0.01 0.46 0.30 -0.55 8.25 8.46 2knnA16 ILE 18 HA 0.00 0.10 0.42 -0.75 4.18 3.95 2knnA16 ILE 18 HB 0.01 -0.03 -0.02 -0.04 1.89 1.81 2knnA16 ILE 18 HG12 0.00 0.05 -0.20 -0.04 1.49 1.30 2knnA16 ILE 18 HG13 0.00 0.02 0.01 -0.04 1.21 1.20 2knnA16 ILE 18 HG23 0.01 -0.04 -0.23 -0.04 0.93 0.62 2knnA16 ILE 18 HD13 0.00 -0.01 -0.12 -0.04 0.88 0.72 2knnA16 GLY 19 H 0.01 -0.02 -0.18 -0.55 8.43 7.70 2knnA16 GLY 19 HA2 0.01 -0.02 0.27 -0.51 4.01 3.76 2knnA16 GLY 19 HA3 0.01 0.14 0.46 -0.51 4.01 4.11 2knnA16 CYS 20 H 0.01 0.15 0.10 -0.55 8.50 8.22 2knnA16 CYS 20 HA 0.03 0.24 0.81 -0.75 4.58 4.90 2knnA16 CYS 20 HB2 0.02 -0.06 -0.13 -0.04 2.97 2.76 2knnA16 CYS 20 HB3 0.03 -0.04 -0.13 -0.04 2.97 2.79 2knnA16 SER 21 H 0.06 0.77 0.34 -0.55 8.46 9.09 2knnA16 SER 21 HA 0.02 0.12 0.93 -0.75 4.49 4.82 2knnA16 SER 21 HB2 0.05 0.00 0.12 -0.04 3.95 4.08 2knnA16 SER 21 HB3 0.02 0.03 0.03 -0.04 3.93 3.96 2knnA16 CYS 22 H 0.02 0.16 0.18 -0.55 8.50 8.31 2knnA16 CYS 22 HA 0.04 0.14 0.59 -0.75 4.58 4.59 2knnA16 CYS 22 HB2 0.02 -0.05 0.02 -0.04 2.97 2.92 2knnA16 CYS 22 HB3 0.00 0.01 0.14 -0.04 2.97 3.08 2knnA16 LYS 23 H 0.02 0.78 0.28 -0.55 8.42 8.94 2knnA16 LYS 23 HA -0.02 0.05 0.67 -0.75 4.32 4.26 2knnA16 LYS 23 HB2 -0.03 0.06 -0.27 -0.04 1.87 1.59 2knnA16 LYS 23 HB3 -0.07 0.05 -0.00 -0.04 1.79 1.73 2knnA16 LYS 23 HG2 -0.07 0.01 -0.06 -0.04 1.46 1.29 2knnA16 LYS 23 HG3 -0.07 -0.00 -0.17 -0.04 1.46 1.19 2knnA16 LYS 23 HD2 -0.03 -0.10 0.14 -0.04 1.69 1.66 2knnA16 LYS 23 HD3 -0.03 0.05 0.04 -0.04 1.68 1.70 2knnA16 LYS 23 HE2 -0.04 0.02 -0.01 -0.04 2.99 2.91 2knnA16 LYS 23 HE3 -0.04 -0.02 0.00 -0.04 2.99 2.89 2knnA16 SER 24 H -0.03 0.18 0.12 -0.55 8.46 8.19 2knnA16 SER 24 HA -0.02 0.05 0.33 -0.75 4.49 4.09 2knnA16 SER 24 HB2 -0.05 0.16 -0.03 -0.04 3.95 3.99 2knnA16 SER 24 HB3 -0.03 0.02 0.16 -0.04 3.93 4.04 2knnA16 LYS 25 H -0.01 0.04 -0.27 -0.55 8.42 7.63 2knnA16 LYS 25 HA 0.01 0.28 0.07 -0.75 4.32 3.93 2knnA16 LYS 25 HB2 0.01 0.09 -0.40 -0.04 1.87 1.53 2knnA16 LYS 25 HB3 0.04 -0.11 0.11 -0.04 1.79 1.78 2knnA16 LYS 25 HG2 0.02 -0.02 0.02 -0.04 1.46 1.44 2knnA16 LYS 25 HG3 0.01 0.12 0.08 -0.04 1.46 1.63 2knnA16 LYS 25 HD2 -0.03 -0.16 -0.01 -0.04 1.69 1.45 2knnA16 LYS 25 HD3 -0.03 -0.03 -0.04 -0.04 1.68 1.53 2knnA16 LYS 25 HE2 -0.08 0.18 0.06 -0.04 2.99 3.11 2knnA16 LYS 25 HE3 -0.10 -0.09 0.02 -0.04 2.99 2.78 2knnA16 VAL 26 H 0.03 0.35 -0.44 -0.55 8.24 7.63 2knnA16 VAL 26 HA 0.07 -0.07 0.64 -0.75 4.13 4.02 2knnA16 VAL 26 HB 0.07 0.08 -0.19 -0.04 2.12 2.04 2knnA16 VAL 26 HG13 0.05 0.04 -0.06 -0.04 0.97 0.96 2knnA16 VAL 26 HG23 0.19 -0.02 0.05 -0.04 0.95 1.13 2knnA16 CYS 27 H 0.10 0.15 0.08 -0.55 8.50 8.28 2knnA16 CYS 27 HA 0.12 0.46 1.18 -0.75 4.58 5.59 2knnA16 CYS 27 HB2 0.05 -0.01 -0.02 -0.04 2.97 2.95 2knnA16 CYS 27 HB3 0.06 0.02 -0.18 -0.04 2.97 2.83 2knnA16 TYR 28 H 0.19 0.65 0.36 -0.55 8.29 8.94 2knnA16 TYR 28 HA 0.00 0.04 0.98 -0.75 4.56 4.83 2knnA16 TYR 28 HB2 0.00 0.02 -0.04 -0.04 3.06 3.00 2knnA16 TYR 28 HB3 0.00 0.04 -0.15 -0.04 2.98 2.83 2knnA16 TYR 28 HD2 0.00 -0.05 -0.64 -0.04 7.15 6.42 2knnA16 TYR 28 HE2 0.00 0.03 -0.12 -0.04 6.85 6.71 2knnA16 ARG 29 H 0.02 0.88 0.31 -0.55 8.46 9.11 2knnA16 ARG 29 HA 0.05 -0.00 0.77 -0.75 4.34 4.40 2knnA16 ARG 29 HB2 0.01 -0.01 -0.09 -0.04 1.90 1.76 2knnA16 ARG 29 HB3 -0.01 0.05 0.05 -0.04 1.80 1.85 2knnA16 ARG 29 HG2 0.01 -0.08 -0.02 -0.04 1.67 1.54 2knnA16 ARG 29 HG3 0.01 0.15 0.18 -0.04 1.67 1.97 2knnA16 ARG 29 HD2 -0.01 -0.05 -0.05 -0.04 3.22 3.08 2knnA16 ARG 29 HD3 0.00 -0.07 0.02 -0.04 3.22 3.14 2knnA16 ASN 30 H 0.03 0.08 0.09 -0.55 8.53 8.18 2knnA16 ASN 30 HA 0.03 -0.04 0.21 -0.75 4.76 4.20 2knnA16 ASN 30 HB2 0.01 -0.01 0.07 -0.04 2.88 2.91 2knnA16 ASN 30 HB3 0.01 -0.04 0.02 -0.04 2.79 2.74 2knnA16 ASN 30 HD21 0.01 -0.03 0.02 -0.04 7.03 6.98 2knnA16 ASN 30 HD22 -0.00 -0.02 -0.02 -0.04 7.74 7.66