============================================================================= 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 -11.923 -5.228 2.197 -99.200 -91.000 TRP6 9 1.020 -13.021 -5.557 4.259 -99.200 -91.000 TYR 27 0.840 0.578 6.913 -2.511 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2knnA13 GLY 1 HA2 0.11 -0.02 0.01 -0.51 4.01 3.60 2knnA13 GLY 1 HA3 0.06 0.10 0.13 -0.51 4.01 3.79 2knnA13 ILE 2 H 0.10 0.49 -0.03 -0.55 8.25 8.26 2knnA13 ILE 2 HA 0.04 0.15 0.93 -0.75 4.18 4.54 2knnA13 ILE 2 HB -0.01 0.08 0.16 -0.04 1.89 2.09 2knnA13 ILE 2 HG12 0.02 -0.02 -0.06 -0.04 1.49 1.39 2knnA13 ILE 2 HG13 0.03 0.18 -0.34 -0.04 1.21 1.04 2knnA13 ILE 2 HG23 -0.05 0.01 -0.00 -0.04 0.93 0.85 2knnA13 ILE 2 HD13 0.00 -0.03 -0.01 -0.04 0.88 0.80 2knnA13 PRO 3 HA -1.26 0.11 0.61 -0.51 4.44 3.39 2knnA13 PRO 3 HB2 -0.33 -0.13 0.06 -0.04 2.28 1.84 2knnA13 PRO 3 HB3 -0.86 0.06 0.14 -0.04 2.02 1.31 2knnA13 PRO 3 HG2 -0.16 0.03 0.12 -0.04 2.03 1.97 2knnA13 PRO 3 HG3 -0.15 0.05 0.10 -0.04 2.03 1.98 2knnA13 PRO 3 HD2 -0.09 0.13 0.27 -0.04 3.68 3.95 2knnA13 PRO 3 HD3 -0.08 0.16 0.15 -0.04 3.65 3.83 2knnA13 CYS 4 H -0.27 0.64 0.21 -0.55 8.50 8.54 2knnA13 CYS 4 HA -0.09 0.19 0.54 -0.75 4.58 4.48 2knnA13 CYS 4 HB2 -0.05 -0.05 -0.11 -0.04 2.97 2.72 2knnA13 CYS 4 HB3 -0.03 0.01 0.06 -0.04 2.97 2.97 2knnA13 GLY 5 H -0.16 0.05 -0.44 -0.55 8.43 7.34 2knnA13 GLY 5 HA2 -0.06 0.03 0.16 -0.51 4.01 3.63 2knnA13 GLY 5 HA3 -0.05 0.15 0.26 -0.51 4.01 3.86 2knnA13 SER 7 H 0.02 0.08 0.10 -0.55 8.46 8.11 2knnA13 SER 7 HA 0.03 -0.05 0.35 -0.75 4.49 4.06 2knnA13 SER 7 HB2 0.05 -0.10 0.01 -0.04 3.95 3.86 2knnA13 SER 7 HB3 0.04 0.11 0.18 -0.04 3.93 4.22 2knnA13 CYS 8 H 0.03 0.81 -0.11 -0.55 8.50 8.68 2knnA13 CYS 8 HA 0.04 0.31 0.49 -0.75 4.58 4.67 2knnA13 CYS 8 HB2 0.03 0.06 -0.45 -0.04 2.97 2.58 2knnA13 CYS 8 HB3 0.02 -0.18 -0.53 -0.04 2.97 2.24 2knnA13 VAL 9 H 0.07 0.12 -0.02 -0.55 8.24 7.86 2knnA13 VAL 9 HA -0.06 0.11 0.51 -0.75 4.13 3.93 2knnA13 VAL 9 HB 0.26 -0.06 0.08 -0.04 2.12 2.36 2knnA13 VAL 9 HG13 0.14 0.02 0.02 -0.04 0.97 1.11 2knnA13 VAL 9 HG23 0.07 0.01 0.08 -0.04 0.95 1.08 2knnA13 TRP 10 H 0.20 -0.07 -0.09 -0.55 7.97 7.47 2knnA13 TRP 10 HA 0.01 0.22 0.70 -0.75 4.62 4.79 2knnA13 TRP 10 HB2 0.00 -0.09 0.03 -0.04 3.23 3.13 2knnA13 TRP 10 HB3 0.00 0.02 -0.05 -0.04 3.23 3.17 2knnA13 TRP 10 HD1 0.00 -0.11 -0.25 -0.04 7.22 6.82 2knnA13 TRP 10 HE1 0.00 -0.02 -0.05 -0.04 10.20 10.10 2knnA13 TRP 10 HE3 0.00 -0.01 0.01 -0.04 7.59 7.55 2knnA13 TRP 10 HZ2 0.00 -0.01 -0.00 -0.04 7.44 7.38 2knnA13 TRP 10 HZ3 0.00 -0.01 0.00 -0.04 7.13 7.08 2knnA13 TRP 10 HH2 0.00 -0.01 0.00 -0.04 7.19 7.14 2knnA13 ILE 11 H 0.22 -0.06 0.09 -0.55 8.25 7.95 2knnA13 ILE 11 HA 0.11 0.15 0.53 -0.75 4.18 4.21 2knnA13 ILE 11 HB 0.06 0.09 0.07 -0.04 1.89 2.07 2knnA13 ILE 11 HG12 0.11 -0.17 0.10 -0.04 1.49 1.49 2knnA13 ILE 11 HG13 0.07 0.08 -0.02 -0.04 1.21 1.29 2knnA13 ILE 11 HG23 0.08 0.00 0.03 -0.04 0.93 0.99 2knnA13 ILE 11 HD13 0.05 0.02 0.01 -0.04 0.88 0.91 2knnA13 PRO 12 HA 0.03 0.10 0.36 -0.51 4.44 4.42 2knnA13 PRO 12 HB2 0.02 0.02 -0.05 -0.04 2.28 2.23 2knnA13 PRO 12 HB3 0.03 0.09 0.09 -0.04 2.02 2.18 2knnA13 PRO 12 HG2 0.03 -0.09 0.05 -0.04 2.03 1.99 2knnA13 PRO 12 HG3 0.04 0.09 0.07 -0.04 2.03 2.18 2knnA13 PRO 12 HD2 0.06 0.05 0.24 -0.04 3.68 3.98 2knnA13 PRO 12 HD3 0.07 0.25 0.23 -0.04 3.65 4.16 2knnA13 CYS 13 H 0.02 0.18 0.02 -0.55 8.50 8.18 2knnA13 CYS 13 HA 0.02 0.17 0.49 -0.75 4.58 4.51 2knnA13 CYS 13 HB2 0.02 0.32 0.06 -0.04 2.97 3.33 2knnA13 CYS 13 HB3 0.02 -0.07 0.01 -0.04 2.97 2.89 2knnA13 ILE 14 H 0.02 0.42 -0.44 -0.55 8.25 7.70 2knnA13 ILE 14 HA 0.01 0.54 1.02 -0.75 4.18 4.99 2knnA13 ILE 14 HB 0.02 -0.03 -0.01 -0.04 1.89 1.82 2knnA13 ILE 14 HG12 0.02 -0.16 -0.34 -0.04 1.49 0.97 2knnA13 ILE 14 HG13 0.02 0.02 -0.08 -0.04 1.21 1.12 2knnA13 ILE 14 HG23 0.01 -0.01 -0.15 -0.04 0.93 0.74 2knnA13 ILE 14 HD13 0.01 0.09 -0.07 -0.04 0.88 0.88 2knnA13 SER 15 H 0.02 0.16 0.07 -0.55 8.46 8.16 2knnA13 SER 15 HA 0.02 0.07 0.39 -0.75 4.49 4.21 2knnA13 SER 15 HB2 0.01 0.07 0.12 -0.04 3.95 4.11 2knnA13 SER 15 HB3 0.01 0.04 0.02 -0.04 3.93 3.95 2knnA13 SER 16 H 0.01 0.65 -0.03 -0.55 8.46 8.53 2knnA13 SER 16 HA 0.01 0.04 0.33 -0.75 4.49 4.11 2knnA13 SER 16 HB2 0.01 0.21 0.02 -0.04 3.95 4.15 2knnA13 SER 16 HB3 0.01 -0.02 -0.13 -0.04 3.93 3.74 2knnA13 ALA 17 H 0.01 0.21 0.21 -0.55 8.40 8.27 2knnA13 ALA 17 HA 0.01 0.08 0.44 -0.75 4.34 4.11 2knnA13 ALA 17 HB3 0.00 0.01 -0.00 -0.04 1.41 1.38 2knnA13 ILE 18 H 0.01 0.23 0.32 -0.55 8.25 8.26 2knnA13 ILE 18 HA 0.00 0.15 0.95 -0.75 4.18 4.53 2knnA13 ILE 18 HB 0.01 -0.01 -0.09 -0.04 1.89 1.76 2knnA13 ILE 18 HG12 0.00 0.09 -0.09 -0.04 1.49 1.45 2knnA13 ILE 18 HG13 0.00 -0.18 -0.32 -0.04 1.21 0.68 2knnA13 ILE 18 HG23 0.00 -0.05 -0.02 -0.04 0.93 0.82 2knnA13 ILE 18 HD13 0.00 -0.01 -0.15 -0.04 0.88 0.69 2knnA13 GLY 19 H 0.01 0.15 0.10 -0.55 8.43 8.14 2knnA13 GLY 19 HA2 0.01 0.25 0.94 -0.51 4.01 4.70 2knnA13 GLY 19 HA3 0.01 -0.02 0.37 -0.51 4.01 3.87 2knnA13 CYS 20 H 0.01 0.24 -0.09 -0.55 8.50 8.12 2knnA13 CYS 20 HA 0.02 0.12 0.61 -0.75 4.58 4.58 2knnA13 CYS 20 HB2 0.02 0.00 0.03 -0.04 2.97 2.98 2knnA13 CYS 20 HB3 0.03 -0.03 -0.03 -0.04 2.97 2.90 2knnA13 SER 21 H 0.05 0.77 0.44 -0.55 8.46 9.18 2knnA13 SER 21 HA 0.03 0.10 0.77 -0.75 4.49 4.63 2knnA13 SER 21 HB2 0.06 -0.01 0.11 -0.04 3.95 4.07 2knnA13 SER 21 HB3 0.02 0.02 0.05 -0.04 3.93 3.97 2knnA13 CYS 22 H 0.02 0.15 0.17 -0.55 8.50 8.29 2knnA13 CYS 22 HA 0.04 0.13 0.54 -0.75 4.58 4.54 2knnA13 CYS 22 HB2 0.01 -0.03 0.05 -0.04 2.97 2.96 2knnA13 CYS 22 HB3 -0.00 0.01 0.11 -0.04 2.97 3.04 2knnA13 LYS 23 H 0.05 0.79 0.26 -0.55 8.42 8.97 2knnA13 LYS 23 HA -0.04 0.08 0.77 -0.75 4.32 4.37 2knnA13 LYS 23 HB2 -0.08 0.04 -0.29 -0.04 1.87 1.50 2knnA13 LYS 23 HB3 -0.16 0.04 0.02 -0.04 1.79 1.65 2knnA13 LYS 23 HG2 -0.11 -0.01 0.02 -0.04 1.46 1.32 2knnA13 LYS 23 HG3 -0.24 0.01 -0.08 -0.04 1.46 1.10 2knnA13 LYS 23 HD2 -0.11 0.00 -0.42 -0.04 1.69 1.12 2knnA13 LYS 23 HD3 -0.16 -0.00 -0.10 -0.04 1.68 1.38 2knnA13 LYS 23 HE2 -0.29 0.00 -0.16 -0.04 2.99 2.50 2knnA13 LYS 23 HE3 -0.18 -0.00 -0.16 -0.04 2.99 2.62 2knnA13 SER 24 H -0.05 0.20 0.09 -0.55 8.46 8.15 2knnA13 SER 24 HA -0.04 0.05 0.31 -0.75 4.49 4.06 2knnA13 SER 24 HB2 -0.03 0.15 -0.05 -0.04 3.95 3.99 2knnA13 SER 24 HB3 -0.02 0.02 0.15 -0.04 3.93 4.04 2knnA13 LYS 25 H -0.03 0.04 -0.28 -0.55 8.42 7.59 2knnA13 LYS 25 HA -0.03 0.28 0.11 -0.75 4.32 3.93 2knnA13 LYS 25 HB2 -0.03 0.18 -0.14 -0.04 1.87 1.85 2knnA13 LYS 25 HB3 -0.03 -0.17 -0.06 -0.04 1.79 1.49 2knnA13 LYS 25 HG2 -0.13 0.21 0.06 -0.04 1.46 1.56 2knnA13 LYS 25 HG3 -0.09 -0.11 -0.16 -0.04 1.46 1.06 2knnA13 LYS 25 HD2 -0.08 -0.03 -0.02 -0.04 1.69 1.52 2knnA13 LYS 25 HD3 -0.13 -0.08 0.12 -0.04 1.68 1.54 2knnA13 LYS 25 HE2 -0.18 -0.06 0.01 -0.04 2.99 2.71 2knnA13 LYS 25 HE3 -0.26 -0.04 0.05 -0.04 2.99 2.69 2knnA13 VAL 26 H 0.04 0.22 -0.48 -0.55 8.24 7.47 2knnA13 VAL 26 HA 0.06 -0.06 0.71 -0.75 4.13 4.10 2knnA13 VAL 26 HB 0.20 0.18 -0.00 -0.04 2.12 2.45 2knnA13 VAL 26 HG13 0.13 0.02 -0.02 -0.04 0.97 1.05 2knnA13 VAL 26 HG23 0.06 0.01 -0.29 -0.04 0.95 0.69 2knnA13 CYS 27 H 0.05 0.13 0.03 -0.55 8.50 8.16 2knnA13 CYS 27 HA 0.10 0.27 0.68 -0.75 4.58 4.87 2knnA13 CYS 27 HB2 -0.00 -0.06 -0.01 -0.04 2.97 2.86 2knnA13 CYS 27 HB3 0.03 0.01 -0.09 -0.04 2.97 2.88 2knnA13 TYR 28 H 0.16 0.74 0.36 -0.55 8.29 9.00 2knnA13 TYR 28 HA -0.00 0.05 0.89 -0.75 4.56 4.75 2knnA13 TYR 28 HB2 -0.00 0.07 -0.06 -0.04 3.06 3.02 2knnA13 TYR 28 HB3 -0.00 0.01 -0.20 -0.04 2.98 2.75 2knnA13 TYR 28 HD2 -0.00 -0.01 -0.60 -0.04 7.15 6.50 2knnA13 TYR 28 HE2 -0.00 0.04 -0.15 -0.04 6.85 6.70 2knnA13 ARG 29 H 0.05 0.93 0.27 -0.55 8.46 9.16 2knnA13 ARG 29 HA 0.06 0.03 0.78 -0.75 4.34 4.45 2knnA13 ARG 29 HB2 0.01 -0.07 -0.22 -0.04 1.90 1.58 2knnA13 ARG 29 HB3 0.00 0.08 0.02 -0.04 1.80 1.86 2knnA13 ARG 29 HG2 0.01 -0.01 -0.06 -0.04 1.67 1.57 2knnA13 ARG 29 HG3 0.02 -0.00 -0.04 -0.04 1.67 1.61 2knnA13 ARG 29 HD2 0.02 -0.09 -0.14 -0.04 3.22 2.97 2knnA13 ARG 29 HD3 0.01 0.00 -0.01 -0.04 3.22 3.19 2knnA13 ASN 30 H 0.04 0.09 0.09 -0.55 8.53 8.20 2knnA13 ASN 30 HA 0.03 -0.03 0.22 -0.75 4.76 4.22 2knnA13 ASN 30 HB2 0.02 0.11 -0.03 -0.04 2.88 2.95 2knnA13 ASN 30 HB3 0.02 -0.01 0.07 -0.04 2.79 2.82 2knnA13 ASN 30 HD21 0.01 0.06 -0.13 -0.04 7.03 6.93 2knnA13 ASN 30 HD22 0.01 -0.01 -0.06 -0.04 7.74 7.63