============================================================================= 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 -10.829 -6.318 -2.380 -99.200 -91.000 TRP6 9 1.020 -12.187 -8.211 -2.752 -99.200 -91.000 TYR 27 0.840 0.480 6.741 -2.884 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2knnA12 GLY 1 HA2 0.12 -0.03 0.01 -0.51 4.01 3.60 2knnA12 GLY 1 HA3 0.06 0.08 0.14 -0.51 4.01 3.79 2knnA12 ILE 2 H 0.08 0.36 -0.07 -0.55 8.25 8.07 2knnA12 ILE 2 HA 0.01 0.12 0.86 -0.75 4.18 4.41 2knnA12 ILE 2 HB -0.03 0.12 0.16 -0.04 1.89 2.10 2knnA12 ILE 2 HG12 0.01 -0.03 -0.02 -0.04 1.49 1.40 2knnA12 ILE 2 HG13 0.02 0.19 -0.46 -0.04 1.21 0.93 2knnA12 ILE 2 HG23 -0.07 -0.01 0.02 -0.04 0.93 0.83 2knnA12 ILE 2 HD13 -0.00 -0.03 -0.01 -0.04 0.88 0.79 2knnA12 PRO 3 HA -1.42 0.09 0.60 -0.51 4.44 3.20 2knnA12 PRO 3 HB2 -0.32 -0.13 0.07 -0.04 2.28 1.85 2knnA12 PRO 3 HB3 -0.84 0.05 0.14 -0.04 2.02 1.33 2knnA12 PRO 3 HG2 -0.17 0.04 0.13 -0.04 2.03 1.98 2knnA12 PRO 3 HG3 -0.13 0.04 0.10 -0.04 2.03 2.00 2knnA12 PRO 3 HD2 -0.11 0.14 0.27 -0.04 3.68 3.94 2knnA12 PRO 3 HD3 -0.12 0.14 0.14 -0.04 3.65 3.77 2knnA12 CYS 4 H -0.27 0.58 0.25 -0.55 8.50 8.51 2knnA12 CYS 4 HA -0.09 0.22 0.56 -0.75 4.58 4.51 2knnA12 CYS 4 HB2 -0.04 -0.07 -0.10 -0.04 2.97 2.72 2knnA12 CYS 4 HB3 -0.04 0.05 0.07 -0.04 2.97 3.00 2knnA12 GLY 5 H -0.15 0.03 -0.60 -0.55 8.43 7.16 2knnA12 GLY 5 HA2 -0.06 0.02 0.16 -0.51 4.01 3.62 2knnA12 GLY 5 HA3 -0.05 0.15 0.26 -0.51 4.01 3.85 2knnA12 SER 7 H 0.01 0.09 0.12 -0.55 8.46 8.13 2knnA12 SER 7 HA 0.07 -0.10 0.36 -0.75 4.49 4.07 2knnA12 SER 7 HB2 0.07 -0.11 0.04 -0.04 3.95 3.92 2knnA12 SER 7 HB3 0.08 0.10 0.21 -0.04 3.93 4.28 2knnA12 CYS 8 H 0.09 0.76 0.07 -0.55 8.50 8.86 2knnA12 CYS 8 HA 0.08 0.37 0.62 -0.75 4.58 4.90 2knnA12 CYS 8 HB2 0.06 0.02 -0.40 -0.04 2.97 2.61 2knnA12 CYS 8 HB3 0.07 -0.13 -0.67 -0.04 2.97 2.19 2knnA12 VAL 9 H 0.16 0.05 -0.04 -0.55 8.24 7.86 2knnA12 VAL 9 HA 0.09 0.16 0.64 -0.75 4.13 4.26 2knnA12 VAL 9 HB 0.44 -0.09 0.12 -0.04 2.12 2.55 2knnA12 VAL 9 HG13 0.07 0.01 -0.08 -0.04 0.97 0.93 2knnA12 VAL 9 HG23 0.12 0.05 0.08 -0.04 0.95 1.16 2knnA12 TRP 10 H 0.48 0.00 0.02 -0.55 7.97 7.92 2knnA12 TRP 10 HA 0.00 0.17 0.60 -0.75 4.62 4.64 2knnA12 TRP 10 HB2 0.01 -0.05 0.10 -0.04 3.23 3.25 2knnA12 TRP 10 HB3 0.00 0.04 -0.02 -0.04 3.23 3.22 2knnA12 TRP 10 HD1 0.01 -0.15 -0.02 -0.04 7.22 7.02 2knnA12 TRP 10 HE1 0.00 0.01 -0.02 -0.04 10.20 10.15 2knnA12 TRP 10 HE3 0.00 0.01 -0.02 -0.04 7.59 7.55 2knnA12 TRP 10 HZ2 0.00 0.00 -0.01 -0.04 7.44 7.39 2knnA12 TRP 10 HZ3 0.00 0.00 -0.01 -0.04 7.13 7.09 2knnA12 TRP 10 HH2 0.00 0.00 -0.01 -0.04 7.19 7.15 2knnA12 ILE 11 H 0.22 0.04 -0.05 -0.55 8.25 7.91 2knnA12 ILE 11 HA 0.09 0.27 0.82 -0.75 4.18 4.61 2knnA12 ILE 11 HB 0.07 0.07 -0.01 -0.04 1.89 1.98 2knnA12 ILE 11 HG12 0.06 -0.00 -0.18 -0.04 1.49 1.32 2knnA12 ILE 11 HG13 0.05 0.04 -0.11 -0.04 1.21 1.15 2knnA12 ILE 11 HG23 0.13 -0.02 -0.25 -0.04 0.93 0.75 2knnA12 ILE 11 HD13 0.09 -0.02 -0.04 -0.04 0.88 0.87 2knnA12 PRO 12 HA 0.05 0.08 0.47 -0.51 4.44 4.53 2knnA12 PRO 12 HB2 0.03 -0.06 -0.03 -0.04 2.28 2.19 2knnA12 PRO 12 HB3 0.03 0.10 0.04 -0.04 2.02 2.16 2knnA12 PRO 12 HG2 0.03 -0.09 0.11 -0.04 2.03 2.04 2knnA12 PRO 12 HG3 0.03 0.10 0.07 -0.04 2.03 2.18 2knnA12 PRO 12 HD2 0.05 0.10 0.20 -0.04 3.68 3.99 2knnA12 PRO 12 HD3 0.05 0.25 0.12 -0.04 3.65 4.02 2knnA12 CYS 13 H 0.04 0.16 0.03 -0.55 8.50 8.18 2knnA12 CYS 13 HA 0.02 0.18 0.52 -0.75 4.58 4.55 2knnA12 CYS 13 HB2 0.02 -0.04 0.12 -0.04 2.97 3.03 2knnA12 CYS 13 HB3 0.02 0.13 0.00 -0.04 2.97 3.09 2knnA12 ILE 14 H 0.02 0.45 -0.48 -0.55 8.25 7.69 2knnA12 ILE 14 HA 0.02 0.23 1.02 -0.75 4.18 4.70 2knnA12 ILE 14 HB 0.01 0.06 0.01 -0.04 1.89 1.93 2knnA12 ILE 14 HG12 0.02 -0.07 -0.16 -0.04 1.49 1.24 2knnA12 ILE 14 HG13 0.02 -0.29 0.13 -0.04 1.21 1.03 2knnA12 ILE 14 HG23 0.02 0.05 -0.03 -0.04 0.93 0.92 2knnA12 ILE 14 HD13 0.02 0.03 0.01 -0.04 0.88 0.90 2knnA12 SER 15 H 0.02 0.19 0.10 -0.55 8.46 8.22 2knnA12 SER 15 HA 0.01 0.11 0.43 -0.75 4.49 4.29 2knnA12 SER 15 HB2 0.02 0.06 0.16 -0.04 3.95 4.14 2knnA12 SER 15 HB3 0.01 0.05 0.21 -0.04 3.93 4.16 2knnA12 SER 16 H 0.01 0.31 -1.02 -0.55 8.46 7.22 2knnA12 SER 16 HA 0.01 0.22 0.68 -0.75 4.49 4.65 2knnA12 SER 16 HB2 0.01 -0.07 -0.18 -0.04 3.95 3.66 2knnA12 SER 16 HB3 0.01 0.06 0.04 -0.04 3.93 3.99 2knnA12 ALA 17 H 0.01 0.30 0.17 -0.55 8.40 8.33 2knnA12 ALA 17 HA 0.01 0.01 0.35 -0.75 4.34 3.96 2knnA12 ALA 17 HB3 0.00 0.01 -0.01 -0.04 1.41 1.38 2knnA12 ILE 18 H 0.01 0.02 -0.22 -0.55 8.25 7.51 2knnA12 ILE 18 HA 0.00 0.20 0.46 -0.75 4.18 4.09 2knnA12 ILE 18 HB 0.01 0.09 0.05 -0.04 1.89 2.00 2knnA12 ILE 18 HG12 0.01 -0.17 -0.29 -0.04 1.49 0.99 2knnA12 ILE 18 HG13 0.01 -0.04 -0.08 -0.04 1.21 1.06 2knnA12 ILE 18 HG23 0.00 0.01 -0.13 -0.04 0.93 0.77 2knnA12 ILE 18 HD13 0.00 0.06 -0.11 -0.04 0.88 0.79 2knnA12 GLY 19 H 0.01 0.01 0.01 -0.55 8.43 7.91 2knnA12 GLY 19 HA2 0.01 -0.02 0.28 -0.51 4.01 3.76 2knnA12 GLY 19 HA3 0.01 0.16 0.52 -0.51 4.01 4.19 2knnA12 CYS 20 H 0.02 0.15 0.11 -0.55 8.50 8.23 2knnA12 CYS 20 HA 0.03 0.21 0.83 -0.75 4.58 4.90 2knnA12 CYS 20 HB2 0.02 -0.07 -0.12 -0.04 2.97 2.76 2knnA12 CYS 20 HB3 0.04 -0.04 -0.11 -0.04 2.97 2.82 2knnA12 SER 21 H 0.06 0.83 0.38 -0.55 8.46 9.19 2knnA12 SER 21 HA 0.03 0.10 0.88 -0.75 4.49 4.75 2knnA12 SER 21 HB2 0.03 0.02 -0.04 -0.04 3.95 3.92 2knnA12 SER 21 HB3 0.03 0.00 0.04 -0.04 3.93 3.96 2knnA12 CYS 22 H 0.03 0.16 0.13 -0.55 8.50 8.28 2knnA12 CYS 22 HA 0.06 0.17 0.54 -0.75 4.58 4.60 2knnA12 CYS 22 HB2 0.04 -0.10 0.02 -0.04 2.97 2.89 2knnA12 CYS 22 HB3 0.03 0.02 0.15 -0.04 2.97 3.13 2knnA12 LYS 23 H 0.05 0.91 0.35 -0.55 8.42 9.19 2knnA12 LYS 23 HA -0.01 0.11 0.88 -0.75 4.32 4.54 2knnA12 LYS 23 HB2 -0.03 0.02 -0.20 -0.04 1.87 1.62 2knnA12 LYS 23 HB3 -0.10 0.06 0.03 -0.04 1.79 1.74 2knnA12 LYS 23 HG2 -0.09 0.01 -0.20 -0.04 1.46 1.14 2knnA12 LYS 23 HG3 -0.05 -0.02 0.03 -0.04 1.46 1.38 2knnA12 LYS 23 HD2 -0.07 0.00 -0.07 -0.04 1.69 1.51 2knnA12 LYS 23 HD3 -0.19 0.01 -0.09 -0.04 1.68 1.37 2knnA12 LYS 23 HE2 -0.10 -0.00 -0.06 -0.04 2.99 2.79 2knnA12 LYS 23 HE3 -0.06 -0.01 -0.03 -0.04 2.99 2.85 2knnA12 SER 24 H -0.02 0.20 0.12 -0.55 8.46 8.22 2knnA12 SER 24 HA -0.01 0.05 0.31 -0.75 4.49 4.09 2knnA12 SER 24 HB2 -0.04 0.17 -0.05 -0.04 3.95 3.99 2knnA12 SER 24 HB3 -0.02 0.02 0.15 -0.04 3.93 4.05 2knnA12 LYS 25 H 0.02 0.03 -0.38 -0.55 8.42 7.53 2knnA12 LYS 25 HA 0.04 0.11 0.08 -0.75 4.32 3.80 2knnA12 LYS 25 HB2 0.04 0.16 -0.13 -0.04 1.87 1.90 2knnA12 LYS 25 HB3 0.05 -0.04 -0.07 -0.04 1.79 1.69 2knnA12 LYS 25 HG2 0.02 0.07 -0.01 -0.04 1.46 1.50 2knnA12 LYS 25 HG3 0.01 -0.11 -0.21 -0.04 1.46 1.11 2knnA12 LYS 25 HD2 -0.00 -0.01 -0.02 -0.04 1.69 1.61 2knnA12 LYS 25 HD3 0.01 -0.02 -0.05 -0.04 1.68 1.58 2knnA12 LYS 25 HE2 -0.02 -0.01 0.06 -0.04 2.99 2.98 2knnA12 LYS 25 HE3 0.04 -0.18 0.13 -0.04 2.99 2.93 2knnA12 VAL 26 H 0.06 0.31 -0.45 -0.55 8.24 7.61 2knnA12 VAL 26 HA 0.10 -0.13 0.71 -0.75 4.13 4.05 2knnA12 VAL 26 HB 0.15 0.14 -0.03 -0.04 2.12 2.34 2knnA12 VAL 26 HG13 0.25 -0.02 -0.00 -0.04 0.97 1.15 2knnA12 VAL 26 HG23 0.08 0.01 -0.30 -0.04 0.95 0.70 2knnA12 CYS 27 H 0.09 0.14 0.02 -0.55 8.50 8.21 2knnA12 CYS 27 HA 0.12 0.22 0.71 -0.75 4.58 4.87 2knnA12 CYS 27 HB2 0.02 -0.00 0.01 -0.04 2.97 2.96 2knnA12 CYS 27 HB3 0.04 0.04 -0.12 -0.04 2.97 2.89 2knnA12 TYR 28 H 0.17 0.61 0.33 -0.55 8.29 8.85 2knnA12 TYR 28 HA 0.01 0.06 0.90 -0.75 4.56 4.78 2knnA12 TYR 28 HB2 0.01 0.05 -0.02 -0.04 3.06 3.05 2knnA12 TYR 28 HB3 0.01 0.01 -0.16 -0.04 2.98 2.80 2knnA12 TYR 28 HD2 0.01 -0.04 -0.61 -0.04 7.15 6.47 2knnA12 TYR 28 HE2 0.01 0.02 -0.13 -0.04 6.85 6.71 2knnA12 ARG 29 H 0.01 0.91 0.28 -0.55 8.46 9.12 2knnA12 ARG 29 HA 0.06 -0.02 0.78 -0.75 4.34 4.41 2knnA12 ARG 29 HB2 0.01 -0.04 -0.13 -0.04 1.90 1.70 2knnA12 ARG 29 HB3 -0.01 0.06 0.05 -0.04 1.80 1.86 2knnA12 ARG 29 HG2 0.02 -0.16 0.15 -0.04 1.67 1.64 2knnA12 ARG 29 HG3 0.01 0.35 0.16 -0.04 1.67 2.15 2knnA12 ARG 29 HD2 0.01 0.01 -0.40 -0.04 3.22 2.80 2knnA12 ARG 29 HD3 0.01 -0.03 -0.03 -0.04 3.22 3.12 2knnA12 ASN 30 H 0.04 0.07 0.09 -0.55 8.53 8.18 2knnA12 ASN 30 HA 0.03 -0.04 0.22 -0.75 4.76 4.21 2knnA12 ASN 30 HB2 0.01 -0.05 -0.07 -0.04 2.88 2.73 2knnA12 ASN 30 HB3 0.01 0.12 0.01 -0.04 2.79 2.89 2knnA12 ASN 30 HD21 0.01 0.04 0.02 -0.04 7.03 7.06 2knnA12 ASN 30 HD22 0.01 -0.04 0.01 -0.04 7.74 7.68