============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. TYR 16 0.840 -182.361 3.805 56.026 -99.200 -91.000 TYR 23 0.840 -177.924 20.009 49.560 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2wh441 VAL 36 HA -0.13 -0.01 0.19 -0.75 4.13 3.43 2wh441 VAL 36 HB -0.14 0.03 -0.03 -0.04 2.12 1.94 2wh441 VAL 36 HG13 -0.01 -0.01 0.05 -0.04 0.97 0.96 2wh441 VAL 36 HG23 -0.11 0.04 -0.23 -0.04 0.95 0.62 2wh441 PRO 37 HA -0.89 0.22 0.49 -0.51 4.44 3.75 2wh441 PRO 37 HB2 -0.14 0.03 0.09 -0.04 2.28 2.22 2wh441 PRO 37 HB3 -0.15 0.02 0.12 -0.04 2.02 1.96 2wh441 PRO 37 HG2 -0.15 -0.01 0.10 -0.04 2.03 1.92 2wh441 PRO 37 HG3 -0.09 0.01 0.08 -0.04 2.03 1.99 2wh441 PRO 37 HD2 -0.17 0.05 0.14 -0.04 3.68 3.65 2wh441 PRO 37 HD3 -0.17 0.11 0.15 -0.04 3.65 3.69 2wh441 ALA 38 H -0.38 0.24 0.21 -0.55 8.40 7.93 2wh441 ALA 38 HA -0.12 -0.02 0.31 -0.75 4.34 3.75 2wh441 ALA 38 HB3 -0.06 -0.06 -0.31 -0.04 1.41 0.94 2wh441 ARG 39 H -0.08 0.47 0.14 -0.55 8.46 8.43 2wh441 ARG 39 HA -0.05 0.42 0.88 -0.75 4.34 4.83 2wh441 ARG 39 HB2 -0.09 0.06 0.22 -0.04 1.90 2.05 2wh441 ARG 39 HB3 -0.07 -0.08 0.01 -0.04 1.80 1.62 2wh441 ARG 39 HG2 -0.06 0.12 -0.27 -0.04 1.67 1.43 2wh441 ARG 39 HG3 -0.08 0.15 -0.33 -0.04 1.67 1.37 2wh441 ARG 39 HD2 -0.05 -0.02 -0.08 -0.04 3.22 3.03 2wh441 ARG 39 HD3 -0.06 -0.05 -0.05 -0.04 3.22 3.01 2wh441 ILE 40 H -0.04 0.18 0.03 -0.55 8.25 7.87 2wh441 ILE 40 HA -0.07 0.23 0.67 -0.75 4.18 4.25 2wh441 ILE 40 HB -0.02 -0.10 0.18 -0.04 1.89 1.90 2wh441 ILE 40 HG12 -0.01 -0.01 -0.04 -0.04 1.49 1.38 2wh441 ILE 40 HG13 -0.02 0.08 -0.04 -0.04 1.21 1.18 2wh441 ILE 40 HG23 -0.02 -0.02 -0.19 -0.04 0.93 0.66 2wh441 ILE 40 HD13 -0.02 -0.02 -0.18 -0.04 0.88 0.62 2wh441 ILE 41 H -0.16 0.45 0.29 -0.55 8.25 8.29 2wh441 ILE 41 HA -0.07 0.19 0.81 -0.75 4.18 4.36 2wh441 ILE 41 HB -0.26 -0.06 0.26 -0.04 1.89 1.78 2wh441 ILE 41 HG12 -0.25 0.17 0.11 -0.04 1.49 1.48 2wh441 ILE 41 HG13 -0.26 -0.05 0.04 -0.04 1.21 0.90 2wh441 ILE 41 HG23 -0.06 0.00 0.02 -0.04 0.93 0.85 2wh441 ILE 41 HD13 -0.09 -0.01 -0.14 -0.04 0.88 0.60 2wh441 CYS 42 H -0.03 0.30 -0.03 -0.55 8.50 8.20 2wh441 CYS 42 HA 0.01 0.08 -0.29 -0.75 4.58 3.62 2wh441 CYS 42 HB2 0.00 -0.12 -0.30 -0.04 2.97 2.51 2wh441 CYS 42 HB3 -0.00 0.05 -0.12 -0.04 2.97 2.86 2wh441 GLY 43 H 0.02 0.01 0.49 -0.55 8.43 8.41 2wh441 GLY 43 HA2 0.02 0.18 0.68 -0.51 4.01 4.38 2wh441 GLY 43 HA3 0.02 0.06 0.52 -0.51 4.01 4.11 2wh441 CYS 44 H 0.00 0.19 -0.18 -0.55 8.50 7.97 2wh441 CYS 44 HA 0.01 0.16 0.43 -0.75 4.58 4.42 2wh441 CYS 44 HB2 0.00 0.10 0.10 -0.04 2.97 3.13 2wh441 CYS 44 HB3 0.01 -0.07 -0.29 -0.04 2.97 2.58 2wh441 GLY 45 H 0.00 0.07 0.16 -0.55 8.43 8.11 2wh441 GLY 45 HA2 -0.00 0.04 0.34 -0.51 4.01 3.88 2wh441 GLY 45 HA3 0.00 0.17 0.64 -0.51 4.01 4.32 2wh441 ASN 46 H -0.01 0.32 0.19 -0.55 8.53 8.49 2wh441 ASN 46 HA -0.01 0.13 0.49 -0.75 4.76 4.61 2wh441 ASN 46 HB2 -0.00 0.20 -0.33 -0.04 2.88 2.71 2wh441 ASN 46 HB3 -0.01 -0.13 -0.17 -0.04 2.79 2.44 2wh441 ASN 46 HD21 -0.00 0.02 -0.08 -0.04 7.03 6.93 2wh441 ASN 46 HD22 -0.00 -0.10 -0.12 -0.04 7.74 7.48 2wh441 VAL 47 H -0.01 0.20 0.00 -0.55 8.24 7.88 2wh441 VAL 47 HA -0.03 0.35 0.75 -0.75 4.13 4.45 2wh441 VAL 47 HB -0.02 -0.04 0.09 -0.04 2.12 2.11 2wh441 VAL 47 HG13 -0.04 0.02 -0.20 -0.04 0.97 0.70 2wh441 VAL 47 HG23 -0.03 -0.03 -0.25 -0.04 0.95 0.59 2wh441 ILE 48 H -0.02 0.21 0.15 -0.55 8.25 8.03 2wh441 ILE 48 HA -0.00 0.12 0.63 -0.75 4.18 4.17 2wh441 ILE 48 HB -0.00 -0.05 0.09 -0.04 1.89 1.89 2wh441 ILE 48 HG12 0.00 0.03 0.01 -0.04 1.49 1.49 2wh441 ILE 48 HG13 -0.00 0.03 -0.03 -0.04 1.21 1.17 2wh441 ILE 48 HG23 0.01 0.01 -0.00 -0.04 0.93 0.91 2wh441 ILE 48 HD13 -0.01 -0.03 0.01 -0.04 0.88 0.81 2wh441 GLU 49 H 0.01 0.11 0.13 -0.55 8.60 8.30 2wh441 GLU 49 HA -0.01 0.38 0.84 -0.75 4.29 4.75 2wh441 GLU 49 HB2 0.01 -0.02 0.09 -0.04 2.09 2.13 2wh441 GLU 49 HB3 0.03 -0.05 0.22 -0.04 1.99 2.14 2wh441 GLU 49 HG2 0.03 -0.07 0.09 -0.04 2.34 2.36 2wh441 GLU 49 HG3 0.04 0.12 0.14 -0.04 2.34 2.60 2wh441 THR 50 H 0.02 0.02 -0.40 -0.55 8.28 7.37 2wh441 THR 50 HA 0.09 0.07 0.41 -0.75 4.39 4.21 2wh441 THR 50 HB 0.04 0.01 0.06 -0.04 4.32 4.38 2wh441 THR 50 HG23 0.06 0.01 0.13 -0.04 1.22 1.38 2wh441 TYR 51 H 0.12 0.23 0.16 -0.55 8.29 8.24 2wh441 TYR 51 HA -0.01 -0.01 0.80 -0.75 4.56 4.60 2wh441 TYR 51 HB2 -0.00 -0.12 -0.14 -0.04 3.06 2.76 2wh441 TYR 51 HB3 -0.00 0.01 -0.04 -0.04 2.98 2.91 2wh441 TYR 51 HD2 -0.00 0.16 -0.07 -0.04 7.15 7.19 2wh441 TYR 51 HE2 -0.00 -0.01 -0.03 -0.04 6.85 6.77 2wh441 SER 52 H -0.09 0.50 0.10 -0.55 8.46 8.43 2wh441 SER 52 HA 0.05 0.09 0.45 -0.75 4.49 4.32 2wh441 SER 52 HB2 -0.02 0.02 -0.18 -0.04 3.95 3.73 2wh441 SER 52 HB3 0.01 -0.13 0.16 -0.04 3.93 3.92 2wh441 THR 53 H -0.00 0.23 0.06 -0.55 8.28 8.03 2wh441 THR 53 HA -0.01 0.17 0.81 -0.75 4.39 4.61 2wh441 THR 53 HB 0.00 -0.00 0.03 -0.04 4.32 4.31 2wh441 THR 53 HG23 0.01 0.01 -0.13 -0.04 1.22 1.07 2wh441 LYS 54 H -0.02 0.16 0.01 -0.55 8.42 8.01 2wh441 LYS 54 HA -0.02 0.03 0.33 -0.75 4.32 3.92 2wh441 LYS 54 HB2 0.00 0.28 0.37 -0.04 1.87 2.49 2wh441 LYS 54 HB3 0.01 -0.00 0.11 -0.04 1.79 1.87 2wh441 LYS 54 HG2 0.01 0.01 -0.03 -0.04 1.46 1.41 2wh441 LYS 54 HG3 0.00 -0.02 -0.06 -0.04 1.46 1.35 2wh441 LYS 54 HD2 0.00 -0.28 -0.63 -0.04 1.69 0.74 2wh441 LYS 54 HD3 0.01 0.10 -0.18 -0.04 1.68 1.57 2wh441 LYS 54 HE2 0.01 0.01 -0.05 -0.04 2.99 2.92 2wh441 LYS 54 HE3 0.00 -0.01 -0.06 -0.04 2.99 2.89 2wh441 PRO 55 HA -0.09 -0.08 0.15 -0.51 4.44 3.91 2wh441 PRO 55 HB2 -0.07 -0.03 -0.06 -0.04 2.28 2.09 2wh441 PRO 55 HB3 -0.10 0.46 0.06 -0.04 2.02 2.40 2wh441 PRO 55 HG2 -0.08 0.03 -0.05 -0.04 2.03 1.89 2wh441 PRO 55 HG3 -0.13 0.03 -0.36 -0.04 2.03 1.53 2wh441 PRO 55 HD2 -0.04 0.11 0.09 -0.04 3.68 3.80 2wh441 PRO 55 HD3 -0.05 -0.01 0.07 -0.04 3.65 3.62 2wh441 GLU 56 H -0.03 0.01 -0.85 -0.55 8.60 7.19 2wh441 GLU 56 HA -0.13 0.22 0.84 -0.75 4.29 4.46 2wh441 GLU 56 HB2 0.03 -0.03 0.12 -0.04 2.09 2.18 2wh441 GLU 56 HB3 -0.02 -0.01 0.02 -0.04 1.99 1.95 2wh441 GLU 56 HG2 -0.03 -0.07 -0.15 -0.04 2.34 2.05 2wh441 GLU 56 HG3 0.01 -0.01 -0.03 -0.04 2.34 2.28 2wh441 ILE 57 H -0.13 0.40 0.00 -0.55 8.25 7.97 2wh441 ILE 57 HA 0.04 0.21 0.96 -0.75 4.18 4.63 2wh441 ILE 57 HB -0.04 -0.13 0.02 -0.04 1.89 1.70 2wh441 ILE 57 HG12 -0.03 0.04 -0.39 -0.04 1.49 1.06 2wh441 ILE 57 HG13 -0.02 -0.09 -0.15 -0.04 1.21 0.91 2wh441 ILE 57 HG23 0.01 -0.01 -0.21 -0.04 0.93 0.68 2wh441 ILE 57 HD13 0.01 0.10 -0.06 -0.04 0.88 0.89 2wh441 TYR 58 H 0.29 0.21 0.07 -0.55 8.29 8.31 2wh441 TYR 58 HA -0.01 0.12 0.69 -0.75 4.56 4.62 2wh441 TYR 58 HB2 -0.00 -0.02 0.19 -0.04 3.06 3.18 2wh441 TYR 58 HB3 -0.00 0.05 0.04 -0.04 2.98 3.03 2wh441 TYR 58 HD2 -0.01 0.04 0.01 -0.04 7.15 7.16 2wh441 TYR 58 HE2 -0.01 0.01 -0.02 -0.04 6.85 6.79 2wh441 VAL 59 H 0.03 0.33 0.00 -0.55 8.24 8.05 2wh441 VAL 59 HA 0.05 0.20 0.72 -0.75 4.13 4.34 2wh441 VAL 59 HB 0.01 -0.05 -0.12 -0.04 2.12 1.91 2wh441 VAL 59 HG13 0.02 -0.17 0.09 -0.04 0.97 0.86 2wh441 VAL 59 HG23 0.02 0.05 -0.40 -0.04 0.95 0.57 2wh441 GLU 60 H 0.02 0.34 0.11 -0.55 8.60 8.52 2wh441 GLU 60 HA 0.02 -0.75 0.66 -0.75 4.29 3.46 2wh441 GLU 60 HB2 0.02 0.06 0.27 -0.04 2.09 2.39 2wh441 GLU 60 HB3 0.03 0.21 -0.17 -0.04 1.99 2.01 2wh441 GLU 60 HG2 0.01 0.08 -0.16 -0.04 2.34 2.23 2wh441 GLU 60 HG3 0.02 0.06 -0.02 -0.04 2.34 2.35 2wh441 VAL 61 H 0.01 0.26 0.01 -0.55 8.24 7.96 2wh441 VAL 61 HA 0.01 -0.00 0.25 -0.75 4.13 3.63 2wh441 VAL 61 HB 0.01 0.02 0.06 -0.04 2.12 2.17 2wh441 VAL 61 HG13 0.00 0.02 0.01 -0.04 0.97 0.97 2wh441 VAL 61 HG23 0.01 0.01 0.07 -0.04 0.95 1.00 2wh441 CYS 62 H 0.00 -0.07 -0.25 -0.55 8.50 7.63 2wh441 CYS 62 HA 0.00 0.26 0.73 -0.75 4.58 4.82 2wh441 CYS 62 HB2 0.00 -0.06 0.16 -0.04 2.97 3.03 2wh441 CYS 62 HB3 0.00 0.09 0.00 -0.04 2.97 3.02 2wh441 SER 63 H 0.00 0.17 0.05 -0.55 8.46 8.13 2wh441 SER 63 HA 0.00 0.22 0.75 -0.75 4.49 4.71 2wh441 SER 63 HB2 0.00 0.05 0.19 -0.04 3.95 4.15 2wh441 SER 63 HB3 0.00 0.03 0.06 -0.04 3.93 3.98 2wh441 LYS 64 H 0.00 0.04 -0.64 -0.55 8.42 7.27 2wh441 LYS 64 HA 0.00 0.25 0.74 -0.75 4.32 4.55 2wh441 LYS 64 HB2 0.00 -0.11 -0.12 -0.04 1.87 1.60 2wh441 LYS 64 HB3 0.00 -0.03 -0.11 -0.04 1.79 1.61 2wh441 LYS 64 HG2 -0.00 0.17 -0.03 -0.04 1.46 1.56 2wh441 LYS 64 HG3 0.00 0.03 0.14 -0.04 1.46 1.59 2wh441 LYS 64 HD2 -0.00 -0.09 -0.04 -0.04 1.69 1.52 2wh441 LYS 64 HD3 -0.00 0.05 0.03 -0.04 1.68 1.72 2wh441 LYS 64 HE2 0.00 0.03 0.03 -0.04 2.99 3.01 2wh441 LYS 64 HE3 0.00 -0.01 -0.06 -0.04 2.99 2.88 2wh441 CYS 65 H 0.00 0.09 -0.51 -0.55 8.50 7.54 2wh441 CYS 65 HA 0.00 0.11 0.10 -0.75 4.58 4.03 2wh441 CYS 65 HB2 0.00 -0.01 0.04 -0.04 2.97 2.96 2wh441 CYS 65 HB3 0.00 0.23 0.23 -0.04 2.97 3.39