============================================================================= 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 -11.479 -5.944 -0.556 -99.200 -91.000 TRP6 9 1.020 -11.044 -4.969 -2.661 -99.200 -91.000 TYR 27 0.840 0.600 7.004 -2.388 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2knnA17 GLY 1 HA2 0.10 -0.04 0.01 -0.51 4.01 3.58 2knnA17 GLY 1 HA3 0.05 0.07 0.16 -0.51 4.01 3.77 2knnA17 ILE 2 H 0.03 0.39 0.01 -0.55 8.25 8.13 2knnA17 ILE 2 HA -0.07 0.07 0.69 -0.75 4.18 4.12 2knnA17 ILE 2 HB -0.03 0.06 -0.18 -0.04 1.89 1.70 2knnA17 ILE 2 HG12 -0.05 -0.07 0.03 -0.04 1.49 1.36 2knnA17 ILE 2 HG13 -0.12 0.05 0.09 -0.04 1.21 1.19 2knnA17 ILE 2 HG23 -0.06 0.13 0.01 -0.04 0.93 0.97 2knnA17 ILE 2 HD13 -0.03 -0.02 0.11 -0.04 0.88 0.91 2knnA17 PRO 3 HA -1.37 0.02 0.53 -0.51 4.44 3.12 2knnA17 PRO 3 HB2 -0.29 -0.01 -0.05 -0.04 2.28 1.89 2knnA17 PRO 3 HB3 -0.72 0.02 0.09 -0.04 2.02 1.37 2knnA17 PRO 3 HG2 -0.20 0.05 0.07 -0.04 2.03 1.91 2knnA17 PRO 3 HG3 -0.19 0.03 0.07 -0.04 2.03 1.90 2knnA17 PRO 3 HD2 -0.19 0.14 0.25 -0.04 3.68 3.83 2knnA17 PRO 3 HD3 -0.40 0.12 0.12 -0.04 3.65 3.45 2knnA17 CYS 4 H -0.19 0.62 0.42 -0.55 8.50 8.80 2knnA17 CYS 4 HA -0.08 0.18 0.61 -0.75 4.58 4.54 2knnA17 CYS 4 HB2 -0.01 -0.03 0.03 -0.04 2.97 2.92 2knnA17 CYS 4 HB3 -0.01 -0.00 -0.02 -0.04 2.97 2.89 2knnA17 GLY 5 H -0.06 0.11 0.04 -0.55 8.43 7.96 2knnA17 GLY 5 HA2 -0.03 0.04 0.15 -0.51 4.01 3.66 2knnA17 GLY 5 HA3 -0.02 0.28 0.79 -0.51 4.01 4.55 2knnA17 SER 7 H 0.07 0.07 0.13 -0.55 8.46 8.19 2knnA17 SER 7 HA 0.04 -0.05 0.31 -0.75 4.49 4.03 2knnA17 SER 7 HB2 0.11 -0.15 0.06 -0.04 3.95 3.92 2knnA17 SER 7 HB3 0.01 0.16 0.24 -0.04 3.93 4.30 2knnA17 CYS 8 H -0.03 0.76 -0.23 -0.55 8.50 8.45 2knnA17 CYS 8 HA 0.03 0.41 0.57 -0.75 4.58 4.84 2knnA17 CYS 8 HB2 0.02 0.07 -0.38 -0.04 2.97 2.64 2knnA17 CYS 8 HB3 -0.01 -0.14 -0.32 -0.04 2.97 2.45 2knnA17 VAL 9 H -0.11 0.11 -0.02 -0.55 8.24 7.67 2knnA17 VAL 9 HA -0.38 0.15 0.68 -0.75 4.13 3.82 2knnA17 VAL 9 HB -1.95 -0.04 0.07 -0.04 2.12 0.16 2knnA17 VAL 9 HG13 -1.12 0.02 -0.01 -0.04 0.97 -0.19 2knnA17 VAL 9 HG23 -0.38 0.00 0.08 -0.04 0.95 0.61 2knnA17 TRP 10 H 0.13 -0.08 -0.01 -0.55 7.97 7.46 2knnA17 TRP 10 HA 0.00 0.26 0.87 -0.75 4.62 5.00 2knnA17 TRP 10 HB2 0.00 -0.05 0.06 -0.04 3.23 3.20 2knnA17 TRP 10 HB3 0.00 0.04 -0.00 -0.04 3.23 3.23 2knnA17 TRP 10 HD1 0.00 0.03 -0.03 -0.04 7.22 7.18 2knnA17 TRP 10 HE1 0.00 0.02 -0.04 -0.04 10.20 10.13 2knnA17 TRP 10 HE3 0.01 -0.05 0.04 -0.04 7.59 7.54 2knnA17 TRP 10 HZ2 0.00 0.02 -0.02 -0.04 7.44 7.41 2knnA17 TRP 10 HZ3 0.01 0.02 0.02 -0.04 7.13 7.14 2knnA17 TRP 10 HH2 0.00 0.03 0.00 -0.04 7.19 7.19 2knnA17 ILE 11 H 0.32 -0.05 0.04 -0.55 8.25 8.01 2knnA17 ILE 11 HA 0.11 0.22 0.70 -0.75 4.18 4.45 2knnA17 ILE 11 HB 0.13 -0.02 0.10 -0.04 1.89 2.06 2knnA17 ILE 11 HG12 0.17 -0.12 -0.02 -0.04 1.49 1.48 2knnA17 ILE 11 HG13 0.08 0.04 -0.01 -0.04 1.21 1.27 2knnA17 ILE 11 HG23 0.06 0.05 -0.14 -0.04 0.93 0.86 2knnA17 ILE 11 HD13 0.07 0.03 -0.07 -0.04 0.88 0.87 2knnA17 PRO 12 HA 0.03 0.07 0.41 -0.51 4.44 4.44 2knnA17 PRO 12 HB2 0.02 -0.04 -0.09 -0.04 2.28 2.12 2knnA17 PRO 12 HB3 0.02 0.09 -0.02 -0.04 2.02 2.06 2knnA17 PRO 12 HG2 0.03 -0.08 0.05 -0.04 2.03 1.99 2knnA17 PRO 12 HG3 0.03 0.09 0.04 -0.04 2.03 2.15 2knnA17 PRO 12 HD2 0.05 0.05 0.21 -0.04 3.68 3.96 2knnA17 PRO 12 HD3 0.06 0.44 0.26 -0.04 3.65 4.38 2knnA17 CYS 13 H 0.02 0.12 0.00 -0.55 8.50 8.10 2knnA17 CYS 13 HA 0.03 0.15 0.47 -0.75 4.58 4.47 2knnA17 CYS 13 HB2 0.03 -0.11 -0.06 -0.04 2.97 2.79 2knnA17 CYS 13 HB3 0.03 0.20 0.09 -0.04 2.97 3.24 2knnA17 ILE 14 H 0.02 0.46 -0.52 -0.55 8.25 7.66 2knnA17 ILE 14 HA 0.01 0.29 0.80 -0.75 4.18 4.53 2knnA17 ILE 14 HB 0.02 -0.05 0.12 -0.04 1.89 1.94 2knnA17 ILE 14 HG12 0.01 0.07 -0.17 -0.04 1.49 1.36 2knnA17 ILE 14 HG13 0.02 -0.11 -0.32 -0.04 1.21 0.76 2knnA17 ILE 14 HG23 0.01 0.04 0.02 -0.04 0.93 0.96 2knnA17 ILE 14 HD13 0.01 0.02 -0.03 -0.04 0.88 0.84 2knnA17 SER 15 H 0.01 0.19 0.06 -0.55 8.46 8.18 2knnA17 SER 15 HA 0.01 0.11 0.42 -0.75 4.49 4.27 2knnA17 SER 15 HB2 0.01 0.03 0.14 -0.04 3.95 4.09 2knnA17 SER 15 HB3 0.01 0.05 0.20 -0.04 3.93 4.15 2knnA17 SER 16 H 0.02 0.27 -1.15 -0.55 8.46 7.05 2knnA17 SER 16 HA 0.01 0.16 0.62 -0.75 4.49 4.54 2knnA17 SER 16 HB2 0.02 0.08 -0.10 -0.04 3.95 3.91 2knnA17 SER 16 HB3 0.02 0.01 0.10 -0.04 3.93 4.02 2knnA17 ALA 17 H 0.02 0.33 -0.02 -0.55 8.40 8.18 2knnA17 ALA 17 HA 0.01 0.12 0.40 -0.75 4.34 4.13 2knnA17 ALA 17 HB3 0.02 -0.01 0.01 -0.04 1.41 1.39 2knnA17 ILE 18 H 0.01 0.06 0.06 -0.55 8.25 7.84 2knnA17 ILE 18 HA 0.01 0.07 0.46 -0.75 4.18 3.97 2knnA17 ILE 18 HB 0.01 -0.01 0.11 -0.04 1.89 1.96 2knnA17 ILE 18 HG12 0.01 0.03 -0.25 -0.04 1.49 1.24 2knnA17 ILE 18 HG13 0.01 -0.01 0.02 -0.04 1.21 1.19 2knnA17 ILE 18 HG23 0.01 0.01 0.06 -0.04 0.93 0.96 2knnA17 ILE 18 HD13 0.01 -0.00 -0.02 -0.04 0.88 0.82 2knnA17 GLY 19 H 0.01 0.20 0.22 -0.55 8.43 8.32 2knnA17 GLY 19 HA2 0.01 -0.04 0.39 -0.51 4.01 3.85 2knnA17 GLY 19 HA3 0.01 0.20 0.90 -0.51 4.01 4.61 2knnA17 CYS 20 H 0.02 0.49 0.02 -0.55 8.50 8.48 2knnA17 CYS 20 HA 0.04 0.32 0.89 -0.75 4.58 5.08 2knnA17 CYS 20 HB2 0.03 0.07 0.08 -0.04 2.97 3.10 2knnA17 CYS 20 HB3 0.04 -0.14 -0.03 -0.04 2.97 2.79 2knnA17 SER 21 H 0.07 0.73 0.46 -0.55 8.46 9.17 2knnA17 SER 21 HA 0.03 0.18 1.01 -0.75 4.49 4.96 2knnA17 SER 21 HB2 0.02 0.03 -0.02 -0.04 3.95 3.93 2knnA17 SER 21 HB3 0.03 0.03 0.01 -0.04 3.93 3.95 2knnA17 CYS 22 H 0.01 0.17 0.14 -0.55 8.50 8.28 2knnA17 CYS 22 HA 0.02 0.08 0.50 -0.75 4.58 4.43 2knnA17 CYS 22 HB2 0.01 -0.14 0.07 -0.04 2.97 2.87 2knnA17 CYS 22 HB3 -0.01 0.03 0.12 -0.04 2.97 3.07 2knnA17 LYS 23 H -0.01 0.60 0.23 -0.55 8.42 8.69 2knnA17 LYS 23 HA -0.06 0.05 0.69 -0.75 4.32 4.23 2knnA17 LYS 23 HB2 -0.10 0.07 -0.14 -0.04 1.87 1.66 2knnA17 LYS 23 HB3 -0.18 0.09 -0.01 -0.04 1.79 1.65 2knnA17 LYS 23 HG2 -0.19 0.02 -0.42 -0.04 1.46 0.82 2knnA17 LYS 23 HG3 -0.13 -0.03 -0.02 -0.04 1.46 1.24 2knnA17 LYS 23 HD2 -0.20 0.00 -0.08 -0.04 1.69 1.37 2knnA17 LYS 23 HD3 -0.53 0.01 -0.11 -0.04 1.68 1.01 2knnA17 LYS 23 HE2 -0.16 -0.02 -0.07 -0.04 2.99 2.70 2knnA17 LYS 23 HE3 -0.27 0.01 -0.08 -0.04 2.99 2.62 2knnA17 SER 24 H -0.07 0.18 0.11 -0.55 8.46 8.13 2knnA17 SER 24 HA -0.07 0.04 0.32 -0.75 4.49 4.03 2knnA17 SER 24 HB2 -0.06 0.03 0.19 -0.04 3.95 4.06 2knnA17 SER 24 HB3 -0.08 0.00 0.05 -0.04 3.93 3.87 2knnA17 LYS 25 H -0.07 0.06 -0.26 -0.55 8.42 7.60 2knnA17 LYS 25 HA -0.10 0.26 0.01 -0.75 4.32 3.73 2knnA17 LYS 25 HB2 -0.10 0.27 -0.00 -0.04 1.87 2.00 2knnA17 LYS 25 HB3 -0.18 -0.13 0.09 -0.04 1.79 1.52 2knnA17 LYS 25 HG2 -0.19 0.08 -0.00 -0.04 1.46 1.31 2knnA17 LYS 25 HG3 -0.11 -0.09 -0.25 -0.04 1.46 0.97 2knnA17 LYS 25 HD2 -0.24 -0.04 -0.00 -0.04 1.69 1.37 2knnA17 LYS 25 HD3 -0.15 0.01 -0.03 -0.04 1.68 1.47 2knnA17 LYS 25 HE2 -0.08 -0.01 -0.11 -0.04 2.99 2.75 2knnA17 LYS 25 HE3 -0.10 0.06 -0.06 -0.04 2.99 2.86 2knnA17 VAL 26 H -0.02 0.37 -0.43 -0.55 8.24 7.61 2knnA17 VAL 26 HA 0.04 -0.10 0.59 -0.75 4.13 3.91 2knnA17 VAL 26 HB 0.05 0.08 -0.20 -0.04 2.12 2.01 2knnA17 VAL 26 HG13 0.14 0.11 -0.07 -0.04 0.97 1.11 2knnA17 VAL 26 HG23 0.14 0.03 -0.06 -0.04 0.95 1.02 2knnA17 CYS 27 H 0.09 0.14 0.04 -0.55 8.50 8.22 2knnA17 CYS 27 HA 0.11 0.43 0.93 -0.75 4.58 5.30 2knnA17 CYS 27 HB2 0.05 -0.04 0.07 -0.04 2.97 3.01 2knnA17 CYS 27 HB3 0.06 0.03 -0.07 -0.04 2.97 2.94 2knnA17 TYR 28 H 0.19 0.66 0.44 -0.55 8.29 9.03 2knnA17 TYR 28 HA -0.00 0.04 0.99 -0.75 4.56 4.84 2knnA17 TYR 28 HB2 -0.00 0.03 0.02 -0.04 3.06 3.07 2knnA17 TYR 28 HB3 -0.00 0.04 -0.14 -0.04 2.98 2.84 2knnA17 TYR 28 HD2 -0.00 -0.05 -0.64 -0.04 7.15 6.41 2knnA17 TYR 28 HE2 -0.01 0.02 -0.14 -0.04 6.85 6.68 2knnA17 ARG 29 H -0.02 0.95 0.31 -0.55 8.46 9.15 2knnA17 ARG 29 HA 0.05 0.10 0.82 -0.75 4.34 4.55 2knnA17 ARG 29 HB2 0.01 -0.06 -0.28 -0.04 1.90 1.53 2knnA17 ARG 29 HB3 -0.02 0.07 -0.02 -0.04 1.80 1.78 2knnA17 ARG 29 HG2 0.01 -0.01 -0.14 -0.04 1.67 1.48 2knnA17 ARG 29 HG3 0.01 0.24 0.02 -0.04 1.67 1.90 2knnA17 ARG 29 HD2 -0.01 0.01 -0.10 -0.04 3.22 3.08 2knnA17 ARG 29 HD3 0.00 -0.03 -0.06 -0.04 3.22 3.09 2knnA17 ASN 30 H 0.03 0.12 0.10 -0.55 8.53 8.23 2knnA17 ASN 30 HA 0.02 -0.05 0.22 -0.75 4.76 4.20 2knnA17 ASN 30 HB2 0.01 -0.05 -0.06 -0.04 2.88 2.73 2knnA17 ASN 30 HB3 0.00 0.11 -0.04 -0.04 2.79 2.82 2knnA17 ASN 30 HD21 0.00 0.04 0.00 -0.04 7.03 7.03 2knnA17 ASN 30 HD22 0.00 -0.05 0.01 -0.04 7.74 7.67