============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. TYR 12 0.840 8.360 -7.763 -4.867 -99.200 -91.000 HIS 13 0.900 1.395 -8.658 -9.931 -99.200 -91.000 TRP 14 1.040 -1.218 -3.247 -3.918 -99.200 -91.000 TRP6 14 1.020 -1.970 -3.631 -1.727 -99.200 -91.000 PHE 22 1.000 -1.828 -19.060 -18.062 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dsvA19 PRO 54 HA 0.34 -0.05 0.15 -0.51 4.44 4.37 1dsvA19 PRO 54 HB2 0.12 0.10 -0.03 -0.04 2.28 2.44 1dsvA19 PRO 54 HB3 0.13 -0.04 0.05 -0.04 2.02 2.12 1dsvA19 PRO 54 HG2 0.09 0.00 -0.07 -0.04 2.03 2.01 1dsvA19 PRO 54 HG3 0.09 -0.02 -0.00 -0.04 2.03 2.06 1dsvA19 PRO 54 HD2 0.17 -0.03 0.01 -0.04 3.68 3.79 1dsvA19 PRO 54 HD3 0.15 -0.01 0.02 -0.04 3.65 3.76 1dsvA19 PRO 55 HA -0.44 0.01 0.50 -0.51 4.44 4.00 1dsvA19 PRO 55 HB2 0.12 0.08 -0.14 -0.04 2.28 2.30 1dsvA19 PRO 55 HB3 0.34 -0.05 0.05 -0.04 2.02 2.33 1dsvA19 PRO 55 HG2 0.12 0.05 0.05 -0.04 2.03 2.21 1dsvA19 PRO 55 HG3 0.21 0.04 0.06 -0.04 2.03 2.29 1dsvA19 PRO 55 HD2 0.15 0.11 0.15 -0.04 3.68 4.06 1dsvA19 PRO 55 HD3 0.27 0.10 0.15 -0.04 3.65 4.13 1dsvA19 GLY 56 H -0.57 0.12 0.04 -0.55 8.43 7.47 1dsvA19 GLY 56 HA2 0.11 0.19 0.72 -0.51 4.01 4.51 1dsvA19 GLY 56 HA3 -0.24 0.08 0.26 -0.51 4.01 3.60 1dsvA19 LEU 57 H -0.41 0.14 0.12 -0.55 8.37 7.67 1dsvA19 LEU 57 HA -1.00 0.03 0.47 -0.75 4.35 3.10 1dsvA19 LEU 57 HB2 -1.02 0.00 0.09 -0.04 1.64 0.67 1dsvA19 LEU 57 HB3 -0.41 0.02 0.04 -0.04 1.64 1.24 1dsvA19 LEU 57 HG -0.36 0.06 -0.16 -0.04 1.64 1.13 1dsvA19 LEU 57 HD13 -0.70 0.05 -0.15 -0.04 0.93 0.10 1dsvA19 LEU 57 HD23 -0.21 0.01 -0.05 -0.04 0.89 0.60 1dsvA19 CYS 58 H -0.47 0.52 0.44 -0.55 8.50 8.44 1dsvA19 CYS 58 HA -0.23 0.25 0.71 -0.75 4.58 4.55 1dsvA19 CYS 58 HB2 -0.70 0.20 0.17 -0.04 2.97 2.59 1dsvA19 CYS 58 HB3 -0.35 -0.19 0.30 -0.04 2.97 2.70 1dsvA19 PRO 59 HA -0.10 0.13 0.44 -0.51 4.44 4.40 1dsvA19 PRO 59 HB2 -0.05 0.04 0.10 -0.04 2.28 2.33 1dsvA19 PRO 59 HB3 -0.09 0.04 0.11 -0.04 2.02 2.04 1dsvA19 PRO 59 HG2 -0.06 0.01 0.07 -0.04 2.03 2.01 1dsvA19 PRO 59 HG3 -0.11 0.07 0.11 -0.04 2.03 2.06 1dsvA19 PRO 59 HD2 -0.09 -0.01 0.27 -0.04 3.68 3.81 1dsvA19 PRO 59 HD3 -0.20 0.51 0.46 -0.04 3.65 4.38 1dsvA19 ARG 60 H -0.05 -0.12 -0.64 -0.55 8.46 7.10 1dsvA19 ARG 60 HA -0.00 0.28 0.83 -0.75 4.34 4.69 1dsvA19 ARG 60 HB2 0.03 -0.07 0.10 -0.04 1.90 1.92 1dsvA19 ARG 60 HB3 0.04 0.04 0.02 -0.04 1.80 1.86 1dsvA19 ARG 60 HG2 0.02 0.05 -0.02 -0.04 1.67 1.68 1dsvA19 ARG 60 HG3 0.03 -0.01 -0.02 -0.04 1.67 1.64 1dsvA19 ARG 60 HD2 0.04 0.09 -0.06 -0.04 3.22 3.25 1dsvA19 ARG 60 HD3 0.04 -0.04 -0.12 -0.04 3.22 3.05 1dsvA19 CYS 61 H 0.03 0.06 0.10 -0.55 8.50 8.14 1dsvA19 CYS 61 HA 0.04 -0.08 0.72 -0.75 4.58 4.51 1dsvA19 CYS 61 HB2 0.08 0.13 0.14 -0.04 2.97 3.28 1dsvA19 CYS 61 HB3 0.10 0.11 0.11 -0.04 2.97 3.25 1dsvA19 LYS 62 H -0.09 0.10 0.03 -0.55 8.42 7.91 1dsvA19 LYS 62 HA -0.15 0.13 0.41 -0.75 4.32 3.96 1dsvA19 LYS 62 HB2 -0.08 -0.05 0.12 -0.04 1.87 1.82 1dsvA19 LYS 62 HB3 -0.07 0.02 -0.20 -0.04 1.79 1.50 1dsvA19 LYS 62 HG2 -0.02 0.00 -0.45 -0.04 1.46 0.95 1dsvA19 LYS 62 HG3 -0.03 0.09 0.11 -0.04 1.46 1.59 1dsvA19 LYS 62 HD2 -0.03 -0.04 0.05 -0.04 1.69 1.63 1dsvA19 LYS 62 HD3 -0.03 -0.00 -0.03 -0.04 1.68 1.57 1dsvA19 LYS 62 HE2 -0.01 0.02 0.00 -0.04 2.99 2.97 1dsvA19 LYS 62 HE3 -0.01 -0.02 0.02 -0.04 2.99 2.93 1dsvA19 LYS 63 H -0.06 -0.03 -0.36 -0.55 8.42 7.41 1dsvA19 LYS 63 HA -0.01 0.23 0.86 -0.75 4.32 4.65 1dsvA19 LYS 63 HB2 0.05 -0.06 -0.03 -0.04 1.87 1.79 1dsvA19 LYS 63 HB3 0.04 -0.02 0.16 -0.04 1.79 1.93 1dsvA19 LYS 63 HG2 0.01 0.04 -0.01 -0.04 1.46 1.46 1dsvA19 LYS 63 HG3 0.02 0.33 -0.24 -0.04 1.46 1.53 1dsvA19 LYS 63 HD2 0.06 -0.01 -0.05 -0.04 1.69 1.66 1dsvA19 LYS 63 HD3 0.05 -0.04 0.01 -0.04 1.68 1.65 1dsvA19 LYS 63 HE2 0.02 -0.01 -0.01 -0.04 2.99 2.95 1dsvA19 LYS 63 HE3 0.02 0.03 -0.05 -0.04 2.99 2.95 1dsvA19 GLY 64 H -0.15 0.15 -0.05 -0.55 8.43 7.83 1dsvA19 GLY 64 HA2 0.07 0.08 0.28 -0.51 4.01 3.93 1dsvA19 GLY 64 HA3 0.03 0.18 0.49 -0.51 4.01 4.19 1dsvA19 TYR 65 H 0.21 0.22 0.09 -0.55 8.29 8.26 1dsvA19 TYR 65 HA -0.23 0.07 0.78 -0.75 4.56 4.43 1dsvA19 TYR 65 HB2 -0.04 0.00 0.10 -0.04 3.06 3.08 1dsvA19 TYR 65 HB3 -0.07 0.07 -0.23 -0.04 2.98 2.71 1dsvA19 TYR 65 HD2 -0.08 -0.01 -0.17 -0.04 7.15 6.84 1dsvA19 TYR 65 HE2 -0.06 0.03 -0.04 -0.04 6.85 6.74 1dsvA19 HIS 66 H -0.31 0.49 0.28 -0.55 8.41 8.33 1dsvA19 HIS 66 HA 0.06 0.01 0.38 -0.75 4.63 4.32 1dsvA19 HIS 66 HB2 0.10 0.02 -0.07 -0.04 3.26 3.28 1dsvA19 HIS 66 HB3 0.07 0.26 0.01 -0.04 3.20 3.50 1dsvA19 HIS 66 HD2 0.03 0.12 -0.55 -0.04 6.97 6.52 1dsvA19 HIS 66 HE1 0.01 0.04 -0.15 -0.04 7.75 7.61 1dsvA19 TRP 67 H 0.45 0.15 0.11 -0.55 7.97 8.13 1dsvA19 TRP 67 HA 0.06 0.16 0.54 -0.75 4.62 4.62 1dsvA19 TRP 67 HB2 0.05 0.02 0.11 -0.04 3.23 3.37 1dsvA19 TRP 67 HB3 0.04 -0.04 0.09 -0.04 3.23 3.28 1dsvA19 TRP 67 HD1 0.05 -0.01 0.01 -0.04 7.22 7.24 1dsvA19 TRP 67 HE1 0.04 -0.08 -0.73 -0.04 10.20 9.39 1dsvA19 TRP 67 HE3 0.02 -0.11 0.08 -0.04 7.59 7.53 1dsvA19 TRP 67 HZ2 0.02 0.17 -0.01 -0.04 7.44 7.58 1dsvA19 TRP 67 HZ3 0.01 -0.01 0.02 -0.04 7.13 7.12 1dsvA19 TRP 67 HH2 0.01 0.00 0.01 -0.04 7.19 7.17 1dsvA19 LYS 68 H 0.27 0.20 0.21 -0.55 8.42 8.54 1dsvA19 LYS 68 HA 0.15 0.06 0.40 -0.75 4.32 4.19 1dsvA19 LYS 68 HB2 0.15 -0.03 0.15 -0.04 1.87 2.10 1dsvA19 LYS 68 HB3 0.09 0.12 0.06 -0.04 1.79 2.02 1dsvA19 LYS 68 HG2 0.05 0.03 0.07 -0.04 1.46 1.57 1dsvA19 LYS 68 HG3 0.07 -0.05 0.18 -0.04 1.46 1.62 1dsvA19 LYS 68 HD2 0.18 -0.03 0.10 -0.04 1.69 1.90 1dsvA19 LYS 68 HD3 0.08 0.06 0.05 -0.04 1.68 1.82 1dsvA19 LYS 68 HE2 -0.03 -0.00 0.11 -0.04 2.99 3.02 1dsvA19 LYS 68 HE3 0.09 -0.01 0.09 -0.04 2.99 3.12 1dsvA19 SER 69 H 0.19 0.04 -0.10 -0.55 8.46 8.04 1dsvA19 SER 69 HA 0.05 0.18 0.40 -0.75 4.49 4.37 1dsvA19 SER 69 HB2 0.04 0.02 0.07 -0.04 3.95 4.04 1dsvA19 SER 69 HB3 0.06 -0.09 0.04 -0.04 3.93 3.90 1dsvA19 GLU 70 H 0.21 -0.10 -0.68 -0.55 8.60 7.48 1dsvA19 GLU 70 HA 0.03 0.16 0.54 -0.75 4.29 4.27 1dsvA19 GLU 70 HB2 0.31 -0.20 0.13 -0.04 2.09 2.29 1dsvA19 GLU 70 HB3 0.13 0.01 0.08 -0.04 1.99 2.18 1dsvA19 GLU 70 HG2 0.08 -0.03 -0.13 -0.04 2.34 2.22 1dsvA19 GLU 70 HG3 0.21 -0.07 0.02 -0.04 2.34 2.46 1dsvA19 CYS 71 H 0.05 0.28 -0.45 -0.55 8.50 7.84 1dsvA19 CYS 71 HA -1.05 -0.16 0.28 -0.75 4.58 2.89 1dsvA19 CYS 71 HB2 0.14 -0.11 0.13 -0.04 2.97 3.08 1dsvA19 CYS 71 HB3 0.00 0.23 0.14 -0.04 2.97 3.30 1dsvA19 LYS 72 H -0.51 0.01 0.18 -0.55 8.42 7.55 1dsvA19 LYS 72 HA -0.11 0.28 0.84 -0.75 4.32 4.58 1dsvA19 LYS 72 HB2 -0.07 -0.03 0.15 -0.04 1.87 1.88 1dsvA19 LYS 72 HB3 -0.10 0.12 0.03 -0.04 1.79 1.80 1dsvA19 LYS 72 HG2 -0.15 -0.08 -0.03 -0.04 1.46 1.16 1dsvA19 LYS 72 HG3 -0.05 -0.04 -0.03 -0.04 1.46 1.30 1dsvA19 LYS 72 HD2 -0.05 0.05 0.03 -0.04 1.69 1.68 1dsvA19 LYS 72 HD3 -0.10 -0.02 0.01 -0.04 1.68 1.53 1dsvA19 LYS 72 HE2 0.00 -0.02 -0.01 -0.04 2.99 2.93 1dsvA19 LYS 72 HE3 0.01 -0.01 0.01 -0.04 2.99 2.96 1dsvA19 SER 73 H -0.14 -0.05 -0.14 -0.55 8.46 7.58 1dsvA19 SER 73 HA -0.04 0.10 0.53 -0.75 4.49 4.32 1dsvA19 SER 73 HB2 0.05 -0.08 0.04 -0.04 3.95 3.92 1dsvA19 SER 73 HB3 0.03 0.16 0.05 -0.04 3.93 4.13 1dsvA19 LYS 74 H -0.13 0.03 0.20 -0.55 8.42 7.96 1dsvA19 LYS 74 HA -0.28 0.26 0.74 -0.75 4.32 4.29 1dsvA19 LYS 74 HB2 -0.32 -0.03 0.13 -0.04 1.87 1.61 1dsvA19 LYS 74 HB3 -1.20 -0.00 0.01 -0.04 1.79 0.56 1dsvA19 LYS 74 HG2 -0.47 -0.03 0.01 -0.04 1.46 0.93 1dsvA19 LYS 74 HG3 -0.33 0.08 0.08 -0.04 1.46 1.25 1dsvA19 LYS 74 HD2 -0.14 0.07 -0.05 -0.04 1.69 1.53 1dsvA19 LYS 74 HD3 -0.16 -0.03 -0.00 -0.04 1.68 1.45 1dsvA19 LYS 74 HE2 -0.13 -0.01 -0.00 -0.04 2.99 2.80 1dsvA19 LYS 74 HE3 -0.08 0.00 -0.01 -0.04 2.99 2.86 1dsvA19 PHE 75 H -0.06 0.01 0.15 -0.55 8.34 7.89 1dsvA19 PHE 75 HA 0.01 0.28 1.05 -0.75 4.62 5.20 1dsvA19 PHE 75 HB2 0.01 -0.09 -0.02 -0.04 3.15 3.02 1dsvA19 PHE 75 HB3 0.01 0.07 -0.06 -0.04 3.06 3.04 1dsvA19 PHE 75 HD2 0.01 0.03 -0.15 -0.04 7.28 7.13 1dsvA19 PHE 75 HE2 0.01 -0.00 -0.06 -0.04 7.38 7.28 1dsvA19 PHE 75 HZ 0.00 -0.01 -0.05 -0.04 7.32 7.22 1dsvA19 ASP 76 H 0.17 0.66 0.22 -0.55 8.40 8.91 1dsvA19 ASP 76 HA 0.08 0.11 0.92 -0.75 4.63 4.99 1dsvA19 ASP 76 HB2 0.04 0.03 -0.35 -0.04 2.71 2.39 1dsvA19 ASP 76 HB3 0.07 -0.05 -0.26 -0.04 2.70 2.42 1dsvA19 LYS 77 H 0.03 0.48 0.29 -0.55 8.42 8.66 1dsvA19 LYS 77 HA 0.01 -0.00 0.40 -0.75 4.32 3.98 1dsvA19 LYS 77 HB2 -0.00 -0.07 0.12 -0.04 1.87 1.87 1dsvA19 LYS 77 HB3 -0.00 0.19 0.15 -0.04 1.79 2.08 1dsvA19 LYS 77 HG2 0.02 -0.11 0.01 -0.04 1.46 1.33 1dsvA19 LYS 77 HG3 0.01 -0.05 -0.17 -0.04 1.46 1.21 1dsvA19 LYS 77 HD2 -0.01 -0.04 0.05 -0.04 1.69 1.64 1dsvA19 LYS 77 HD3 -0.00 0.16 0.21 -0.04 1.68 2.00 1dsvA19 LYS 77 HE2 0.00 -0.02 0.05 -0.04 2.99 2.99 1dsvA19 LYS 77 HE3 0.00 -0.05 -0.02 -0.04 2.99 2.88 1dsvA19 ASP 78 H -0.00 0.13 0.19 -0.55 8.40 8.17 1dsvA19 ASP 78 HA -0.01 -0.00 0.35 -0.75 4.63 4.22 1dsvA19 ASP 78 HB2 -0.00 -0.05 -0.01 -0.04 2.71 2.61 1dsvA19 ASP 78 HB3 0.01 0.23 -0.24 -0.04 2.70 2.65 1dsvA19 GLY 79 H 0.01 0.06 -0.45 -0.55 8.43 7.50 1dsvA19 GLY 79 HA2 -0.01 -0.02 0.26 -0.51 4.01 3.73 1dsvA19 GLY 79 HA3 -0.08 -0.05 0.36 -0.51 4.01 3.73 1dsvA19 ASN 80 H 0.05 0.54 -0.21 -0.55 8.53 8.37 1dsvA19 ASN 80 HA 0.05 0.16 0.53 -0.75 4.76 4.75 1dsvA19 ASN 80 HB2 0.05 0.00 -0.07 -0.04 2.88 2.83 1dsvA19 ASN 80 HB3 0.06 0.04 -0.15 -0.04 2.79 2.69 1dsvA19 ASN 80 HD21 0.02 -0.06 -0.03 -0.04 7.03 6.92 1dsvA19 ASN 80 HD22 0.03 0.03 0.02 -0.04 7.74 7.78 1dsvA19 PRO 81 HA 0.26 0.16 0.62 -0.51 4.44 4.97 1dsvA19 PRO 81 HB2 0.07 0.04 0.02 -0.04 2.28 2.37 1dsvA19 PRO 81 HB3 0.17 0.00 0.08 -0.04 2.02 2.23 1dsvA19 PRO 81 HG2 0.06 0.00 0.10 -0.04 2.03 2.15 1dsvA19 PRO 81 HG3 0.08 0.01 0.09 -0.04 2.03 2.17 1dsvA19 PRO 81 HD2 0.06 0.06 0.15 -0.04 3.68 3.90 1dsvA19 PRO 81 HD3 0.07 0.18 0.24 -0.04 3.65 4.10 1dsvA19 LEU 82 H 0.04 0.37 0.19 -0.55 8.37 8.42 1dsvA19 LEU 82 HA 0.03 -0.07 0.15 -0.75 4.35 3.70 1dsvA19 LEU 82 HB2 -0.06 -0.04 -0.62 -0.04 1.64 0.88 1dsvA19 LEU 82 HB3 -0.04 0.11 -0.07 -0.04 1.64 1.59 1dsvA19 LEU 82 HG -0.01 -0.01 -0.27 -0.04 1.64 1.32 1dsvA19 LEU 82 HD13 0.04 0.01 -0.12 -0.04 0.93 0.81 1dsvA19 LEU 82 HD23 0.05 -0.10 -0.56 -0.04 0.89 0.25 1dsvA19 PRO 83 HA 0.01 0.08 0.52 -0.51 4.44 4.54 1dsvA19 PRO 83 HB2 0.02 0.07 -0.02 -0.04 2.28 2.30 1dsvA19 PRO 83 HB3 0.02 -0.02 0.11 -0.04 2.02 2.08 1dsvA19 PRO 83 HG2 0.02 -0.05 0.01 -0.04 2.03 1.97 1dsvA19 PRO 83 HG3 0.03 -0.02 0.02 -0.04 2.03 2.01 1dsvA19 PRO 83 HD2 0.03 -0.06 0.08 -0.04 3.68 3.69 1dsvA19 PRO 83 HD3 0.04 0.12 -0.15 -0.04 3.65 3.62 1dsvA19 PRO 84 HA -0.00 0.23 0.32 -0.51 4.44 4.48 1dsvA19 PRO 84 HB2 -0.00 -0.02 0.07 -0.04 2.28 2.29 1dsvA19 PRO 84 HB3 -0.01 0.06 0.05 -0.04 2.02 2.08 1dsvA19 PRO 84 HG2 0.00 -0.01 0.06 -0.04 2.03 2.04 1dsvA19 PRO 84 HG3 -0.00 0.04 0.06 -0.04 2.03 2.08 1dsvA19 PRO 84 HD2 0.01 0.06 0.15 -0.04 3.68 3.85 1dsvA19 PRO 84 HD3 0.00 0.18 0.19 -0.04 3.65 3.98