============================================================================= 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 6.788 -9.059 -4.575 -99.200 -91.000 HIS 13 0.900 -1.116 -10.232 -2.569 -99.200 -91.000 TRP 14 1.040 -1.562 -1.622 -2.330 -99.200 -91.000 TRP6 14 1.020 -1.345 0.077 -0.724 -99.200 -91.000 PHE 22 1.000 -5.598 -21.768 5.301 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dsvA10 PRO 54 HA -0.11 0.01 0.18 -0.51 4.44 4.01 1dsvA10 PRO 54 HB2 -0.22 -0.00 -0.17 -0.04 2.28 1.85 1dsvA10 PRO 54 HB3 -0.09 0.01 0.01 -0.04 2.02 1.91 1dsvA10 PRO 54 HG2 -0.29 -0.02 -0.03 -0.04 2.03 1.65 1dsvA10 PRO 54 HG3 -0.17 0.02 0.00 -0.04 2.03 1.85 1dsvA10 PRO 54 HD2 -0.61 -0.04 0.07 -0.04 3.68 3.06 1dsvA10 PRO 54 HD3 -0.33 0.02 0.04 -0.04 3.65 3.34 1dsvA10 PRO 55 HA -0.22 0.05 0.41 -0.51 4.44 4.17 1dsvA10 PRO 55 HB2 0.11 0.04 0.17 -0.04 2.28 2.55 1dsvA10 PRO 55 HB3 0.31 0.01 0.07 -0.04 2.02 2.37 1dsvA10 PRO 55 HG2 0.11 0.05 0.08 -0.04 2.03 2.22 1dsvA10 PRO 55 HG3 0.29 0.04 0.06 -0.04 2.03 2.38 1dsvA10 PRO 55 HD2 0.05 0.11 0.06 -0.04 3.68 3.85 1dsvA10 PRO 55 HD3 0.42 0.11 0.12 -0.04 3.65 4.25 1dsvA10 GLY 56 H -0.33 0.57 0.04 -0.55 8.43 8.16 1dsvA10 GLY 56 HA2 0.12 0.20 0.78 -0.51 4.01 4.60 1dsvA10 GLY 56 HA3 -0.09 0.04 0.20 -0.51 4.01 3.65 1dsvA10 LEU 57 H -0.10 0.15 0.08 -0.55 8.37 7.96 1dsvA10 LEU 57 HA -0.94 -0.03 0.37 -0.75 4.35 2.99 1dsvA10 LEU 57 HB2 -0.72 0.00 0.08 -0.04 1.64 0.97 1dsvA10 LEU 57 HB3 -0.32 0.03 0.09 -0.04 1.64 1.39 1dsvA10 LEU 57 HG -0.37 0.05 -0.20 -0.04 1.64 1.08 1dsvA10 LEU 57 HD13 -0.98 0.04 -0.25 -0.04 0.93 -0.31 1dsvA10 LEU 57 HD23 -0.27 0.01 -0.06 -0.04 0.89 0.53 1dsvA10 CYS 58 H -0.51 0.31 0.58 -0.55 8.50 8.33 1dsvA10 CYS 58 HA -0.26 0.21 0.47 -0.75 4.58 4.25 1dsvA10 CYS 58 HB2 -1.26 0.12 0.19 -0.04 2.97 1.97 1dsvA10 CYS 58 HB3 -0.48 -0.13 0.36 -0.04 2.97 2.68 1dsvA10 PRO 59 HA -0.11 0.12 0.49 -0.51 4.44 4.42 1dsvA10 PRO 59 HB2 -0.07 0.01 0.11 -0.04 2.28 2.29 1dsvA10 PRO 59 HB3 -0.10 0.03 0.15 -0.04 2.02 2.07 1dsvA10 PRO 59 HG2 -0.09 -0.02 0.06 -0.04 2.03 1.94 1dsvA10 PRO 59 HG3 -0.13 0.03 0.09 -0.04 2.03 1.97 1dsvA10 PRO 59 HD2 -0.13 -0.03 0.22 -0.04 3.68 3.70 1dsvA10 PRO 59 HD3 -0.20 0.23 0.03 -0.04 3.65 3.67 1dsvA10 ARG 60 H -0.06 -0.08 -0.58 -0.55 8.46 7.19 1dsvA10 ARG 60 HA -0.01 0.21 0.66 -0.75 4.34 4.44 1dsvA10 ARG 60 HB2 0.02 -0.07 0.12 -0.04 1.90 1.93 1dsvA10 ARG 60 HB3 0.04 0.05 0.00 -0.04 1.80 1.85 1dsvA10 ARG 60 HG2 0.01 0.04 0.00 -0.04 1.67 1.68 1dsvA10 ARG 60 HG3 0.03 -0.05 0.03 -0.04 1.67 1.64 1dsvA10 ARG 60 HD2 0.02 -0.01 -0.09 -0.04 3.22 3.10 1dsvA10 ARG 60 HD3 0.01 0.02 -0.03 -0.04 3.22 3.18 1dsvA10 CYS 61 H 0.02 0.01 0.07 -0.55 8.50 8.06 1dsvA10 CYS 61 HA 0.03 -0.09 0.85 -0.75 4.58 4.62 1dsvA10 CYS 61 HB2 0.07 0.30 0.16 -0.04 2.97 3.46 1dsvA10 CYS 61 HB3 0.08 0.01 0.00 -0.04 2.97 3.02 1dsvA10 LYS 62 H -0.07 0.11 0.10 -0.55 8.42 8.01 1dsvA10 LYS 62 HA -0.14 0.16 0.32 -0.75 4.32 3.90 1dsvA10 LYS 62 HB2 -0.04 0.20 0.07 -0.04 1.87 2.06 1dsvA10 LYS 62 HB3 -0.08 -0.06 0.12 -0.04 1.79 1.74 1dsvA10 LYS 62 HG2 -0.09 0.07 -0.15 -0.04 1.46 1.25 1dsvA10 LYS 62 HG3 -0.04 0.07 -0.47 -0.04 1.46 0.98 1dsvA10 LYS 62 HD2 -0.06 -0.03 -0.03 -0.04 1.69 1.53 1dsvA10 LYS 62 HD3 -0.10 -0.02 -0.05 -0.04 1.68 1.46 1dsvA10 LYS 62 HE2 -0.06 -0.06 0.03 -0.04 2.99 2.86 1dsvA10 LYS 62 HE3 -0.06 0.15 0.12 -0.04 2.99 3.16 1dsvA10 LYS 63 H -0.05 0.00 0.05 -0.55 8.42 7.87 1dsvA10 LYS 63 HA -0.01 0.22 0.72 -0.75 4.32 4.49 1dsvA10 LYS 63 HB2 0.07 -0.07 -0.06 -0.04 1.87 1.77 1dsvA10 LYS 63 HB3 0.04 -0.01 0.14 -0.04 1.79 1.92 1dsvA10 LYS 63 HG2 0.01 0.24 -0.13 -0.04 1.46 1.53 1dsvA10 LYS 63 HG3 0.03 0.11 -0.46 -0.04 1.46 1.10 1dsvA10 LYS 63 HD2 0.05 -0.02 -0.02 -0.04 1.69 1.66 1dsvA10 LYS 63 HD3 0.03 -0.04 0.01 -0.04 1.68 1.63 1dsvA10 LYS 63 HE2 0.01 0.08 -0.04 -0.04 2.99 3.00 1dsvA10 LYS 63 HE3 0.02 -0.01 -0.06 -0.04 2.99 2.91 1dsvA10 GLY 64 H -0.16 0.10 0.12 -0.55 8.43 7.95 1dsvA10 GLY 64 HA2 0.05 0.07 0.34 -0.51 4.01 3.96 1dsvA10 GLY 64 HA3 0.15 0.17 0.44 -0.51 4.01 4.25 1dsvA10 TYR 65 H 0.29 0.20 0.12 -0.55 8.29 8.36 1dsvA10 TYR 65 HA -0.22 -0.05 0.78 -0.75 4.56 4.31 1dsvA10 TYR 65 HB2 0.00 0.01 0.12 -0.04 3.06 3.15 1dsvA10 TYR 65 HB3 -0.04 0.11 -0.21 -0.04 2.98 2.81 1dsvA10 TYR 65 HD2 -0.05 -0.02 -0.16 -0.04 7.15 6.88 1dsvA10 TYR 65 HE2 -0.04 0.02 -0.02 -0.04 6.85 6.77 1dsvA10 HIS 66 H -0.24 0.56 0.42 -0.55 8.41 8.61 1dsvA10 HIS 66 HA 0.14 0.02 0.33 -0.75 4.63 4.37 1dsvA10 HIS 66 HB2 0.13 -0.02 0.01 -0.04 3.26 3.34 1dsvA10 HIS 66 HB3 0.11 0.25 0.21 -0.04 3.20 3.72 1dsvA10 HIS 66 HD2 0.06 0.20 -0.39 -0.04 6.97 6.79 1dsvA10 HIS 66 HE1 0.02 -0.01 -0.20 -0.04 7.75 7.51 1dsvA10 TRP 67 H 0.50 0.14 0.11 -0.55 7.97 8.17 1dsvA10 TRP 67 HA 0.05 0.24 0.58 -0.75 4.62 4.74 1dsvA10 TRP 67 HB2 0.06 0.03 0.11 -0.04 3.23 3.39 1dsvA10 TRP 67 HB3 0.04 -0.08 0.06 -0.04 3.23 3.21 1dsvA10 TRP 67 HD1 0.06 -0.02 -0.05 -0.04 7.22 7.17 1dsvA10 TRP 67 HE1 0.03 0.02 -0.11 -0.04 10.20 10.10 1dsvA10 TRP 67 HE3 0.02 -0.13 0.06 -0.04 7.59 7.50 1dsvA10 TRP 67 HZ2 0.02 -0.02 0.01 -0.04 7.44 7.40 1dsvA10 TRP 67 HZ3 0.01 -0.02 0.03 -0.04 7.13 7.11 1dsvA10 TRP 67 HH2 0.01 -0.02 0.02 -0.04 7.19 7.17 1dsvA10 LYS 68 H 0.19 0.23 0.21 -0.55 8.42 8.50 1dsvA10 LYS 68 HA 0.13 0.04 0.43 -0.75 4.32 4.17 1dsvA10 LYS 68 HB2 0.14 -0.02 0.16 -0.04 1.87 2.12 1dsvA10 LYS 68 HB3 0.08 0.08 0.06 -0.04 1.79 1.97 1dsvA10 LYS 68 HG2 0.01 -0.05 0.08 -0.04 1.46 1.46 1dsvA10 LYS 68 HG3 -0.00 -0.00 0.18 -0.04 1.46 1.59 1dsvA10 LYS 68 HD2 0.06 0.01 0.05 -0.04 1.69 1.77 1dsvA10 LYS 68 HD3 0.01 0.04 0.02 -0.04 1.68 1.70 1dsvA10 LYS 68 HE2 -0.08 0.02 0.05 -0.04 2.99 2.94 1dsvA10 LYS 68 HE3 -0.08 -0.01 0.09 -0.04 2.99 2.96 1dsvA10 SER 69 H 0.24 0.07 -0.08 -0.55 8.46 8.14 1dsvA10 SER 69 HA 0.08 0.18 0.43 -0.75 4.49 4.43 1dsvA10 SER 69 HB2 0.08 -0.01 0.08 -0.04 3.95 4.07 1dsvA10 SER 69 HB3 0.09 -0.06 0.01 -0.04 3.93 3.93 1dsvA10 GLU 70 H 0.24 -0.05 -0.81 -0.55 8.60 7.44 1dsvA10 GLU 70 HA 0.05 0.19 0.61 -0.75 4.29 4.39 1dsvA10 GLU 70 HB2 0.33 -0.17 0.13 -0.04 2.09 2.33 1dsvA10 GLU 70 HB3 0.13 0.02 0.12 -0.04 1.99 2.21 1dsvA10 GLU 70 HG2 0.10 -0.09 -0.12 -0.04 2.34 2.19 1dsvA10 GLU 70 HG3 0.12 -0.04 0.02 -0.04 2.34 2.40 1dsvA10 CYS 71 H 0.13 0.30 -0.46 -0.55 8.50 7.93 1dsvA10 CYS 71 HA -0.36 -0.11 0.37 -0.75 4.58 3.72 1dsvA10 CYS 71 HB2 0.24 -0.11 0.13 -0.04 2.97 3.19 1dsvA10 CYS 71 HB3 0.08 0.23 0.20 -0.04 2.97 3.43 1dsvA10 LYS 72 H -0.32 0.05 0.19 -0.55 8.42 7.79 1dsvA10 LYS 72 HA -0.05 0.30 0.82 -0.75 4.32 4.64 1dsvA10 LYS 72 HB2 -0.09 0.10 0.03 -0.04 1.87 1.87 1dsvA10 LYS 72 HB3 -0.08 -0.08 0.06 -0.04 1.79 1.65 1dsvA10 LYS 72 HG2 -0.03 -0.07 0.06 -0.04 1.46 1.37 1dsvA10 LYS 72 HG3 -0.03 0.07 0.12 -0.04 1.46 1.58 1dsvA10 LYS 72 HD2 -0.03 0.07 -0.06 -0.04 1.69 1.62 1dsvA10 LYS 72 HD3 -0.02 -0.07 0.01 -0.04 1.68 1.55 1dsvA10 LYS 72 HE2 -0.02 0.11 0.02 -0.04 2.99 3.06 1dsvA10 LYS 72 HE3 -0.02 -0.02 -0.01 -0.04 2.99 2.91 1dsvA10 SER 73 H -0.05 -0.08 -0.21 -0.55 8.46 7.58 1dsvA10 SER 73 HA 0.02 0.08 0.36 -0.75 4.49 4.20 1dsvA10 SER 73 HB2 0.07 -0.11 0.01 -0.04 3.95 3.88 1dsvA10 SER 73 HB3 0.07 0.10 -0.17 -0.04 3.93 3.88 1dsvA10 LYS 74 H 0.08 0.03 0.15 -0.55 8.42 8.12 1dsvA10 LYS 74 HA -0.02 0.28 0.74 -0.75 4.32 4.57 1dsvA10 LYS 74 HB2 0.09 -0.00 0.05 -0.04 1.87 1.96 1dsvA10 LYS 74 HB3 0.27 -0.03 0.06 -0.04 1.79 2.05 1dsvA10 LYS 74 HG2 -0.05 0.05 0.04 -0.04 1.46 1.46 1dsvA10 LYS 74 HG3 0.04 0.02 -0.01 -0.04 1.46 1.47 1dsvA10 LYS 74 HD2 0.36 -0.03 -0.05 -0.04 1.69 1.93 1dsvA10 LYS 74 HD3 0.26 0.01 -0.06 -0.04 1.68 1.86 1dsvA10 LYS 74 HE2 0.14 -0.02 -0.02 -0.04 2.99 3.05 1dsvA10 LYS 74 HE3 0.07 0.02 -0.02 -0.04 2.99 3.02 1dsvA10 PHE 75 H 0.22 0.03 0.14 -0.55 8.34 8.17 1dsvA10 PHE 75 HA 0.01 0.44 0.94 -0.75 4.62 5.25 1dsvA10 PHE 75 HB2 0.01 -0.10 0.05 -0.04 3.15 3.06 1dsvA10 PHE 75 HB3 0.01 0.04 -0.12 -0.04 3.06 2.95 1dsvA10 PHE 75 HD2 0.00 -0.09 -0.25 -0.04 7.28 6.90 1dsvA10 PHE 75 HE2 0.00 0.04 -0.05 -0.04 7.38 7.33 1dsvA10 PHE 75 HZ 0.00 -0.03 -0.03 -0.04 7.32 7.22 1dsvA10 ASP 76 H 0.08 0.68 0.21 -0.55 8.40 8.82 1dsvA10 ASP 76 HA 0.07 0.14 1.01 -0.75 4.63 5.10 1dsvA10 ASP 76 HB2 0.03 0.02 -0.27 -0.04 2.71 2.45 1dsvA10 ASP 76 HB3 0.04 -0.07 -0.22 -0.04 2.70 2.41 1dsvA10 LYS 77 H 0.03 0.51 0.35 -0.55 8.42 8.75 1dsvA10 LYS 77 HA 0.03 0.00 0.41 -0.75 4.32 4.00 1dsvA10 LYS 77 HB2 0.00 0.40 0.26 -0.04 1.87 2.49 1dsvA10 LYS 77 HB3 0.01 -0.04 0.04 -0.04 1.79 1.76 1dsvA10 LYS 77 HG2 0.00 -0.00 0.11 -0.04 1.46 1.53 1dsvA10 LYS 77 HG3 -0.01 0.04 0.06 -0.04 1.46 1.51 1dsvA10 LYS 77 HD2 0.01 0.07 -0.05 -0.04 1.69 1.68 1dsvA10 LYS 77 HD3 0.01 -0.11 0.12 -0.04 1.68 1.66 1dsvA10 LYS 77 HE2 -0.00 -0.02 0.03 -0.04 2.99 2.95 1dsvA10 LYS 77 HE3 -0.01 0.03 0.03 -0.04 2.99 3.00 1dsvA10 ASP 78 H 0.02 0.13 0.19 -0.55 8.40 8.20 1dsvA10 ASP 78 HA 0.03 -0.01 0.35 -0.75 4.63 4.24 1dsvA10 ASP 78 HB2 0.02 -0.05 -0.02 -0.04 2.71 2.62 1dsvA10 ASP 78 HB3 0.02 0.23 -0.23 -0.04 2.70 2.69 1dsvA10 GLY 79 H 0.08 0.07 -0.44 -0.55 8.43 7.59 1dsvA10 GLY 79 HA2 0.26 -0.01 0.23 -0.51 4.01 3.99 1dsvA10 GLY 79 HA3 0.17 -0.05 0.34 -0.51 4.01 3.96 1dsvA10 ASN 80 H 0.08 0.52 -0.21 -0.55 8.53 8.38 1dsvA10 ASN 80 HA -0.01 0.18 0.58 -0.75 4.76 4.76 1dsvA10 ASN 80 HB2 0.01 -0.00 -0.04 -0.04 2.88 2.80 1dsvA10 ASN 80 HB3 -0.03 0.01 -0.20 -0.04 2.79 2.53 1dsvA10 ASN 80 HD21 0.00 -0.06 -0.04 -0.04 7.03 6.89 1dsvA10 ASN 80 HD22 -0.01 0.04 -0.01 -0.04 7.74 7.72 1dsvA10 PRO 81 HA -0.68 0.26 0.70 -0.51 4.44 4.21 1dsvA10 PRO 81 HB2 -0.23 0.08 0.14 -0.04 2.28 2.23 1dsvA10 PRO 81 HB3 -0.51 -0.03 0.12 -0.04 2.02 1.56 1dsvA10 PRO 81 HG2 -0.12 -0.01 0.13 -0.04 2.03 2.00 1dsvA10 PRO 81 HG3 -0.14 -0.00 0.12 -0.04 2.03 1.97 1dsvA10 PRO 81 HD2 -0.09 0.04 0.15 -0.04 3.68 3.74 1dsvA10 PRO 81 HD3 -0.09 0.23 0.29 -0.04 3.65 4.04 1dsvA10 LEU 82 H -0.18 0.32 0.06 -0.55 8.37 8.02 1dsvA10 LEU 82 HA -0.05 -0.07 0.13 -0.75 4.35 3.61 1dsvA10 LEU 82 HB2 -0.05 0.08 -0.33 -0.04 1.64 1.30 1dsvA10 LEU 82 HB3 -0.03 0.14 -0.20 -0.04 1.64 1.51 1dsvA10 LEU 82 HG 0.02 -0.14 -0.34 -0.04 1.64 1.14 1dsvA10 LEU 82 HD13 0.01 -0.02 -0.13 -0.04 0.93 0.76 1dsvA10 LEU 82 HD23 0.01 -0.02 -0.76 -0.04 0.89 0.08 1dsvA10 PRO 83 HA -0.04 0.17 0.58 -0.51 4.44 4.64 1dsvA10 PRO 83 HB2 -0.01 -0.02 0.04 -0.04 2.28 2.25 1dsvA10 PRO 83 HB3 -0.02 -0.01 0.08 -0.04 2.02 2.04 1dsvA10 PRO 83 HG2 -0.00 0.06 0.11 -0.04 2.03 2.17 1dsvA10 PRO 83 HG3 -0.00 -0.04 0.06 -0.04 2.03 2.01 1dsvA10 PRO 83 HD2 -0.01 0.15 0.11 -0.04 3.68 3.88 1dsvA10 PRO 83 HD3 -0.02 0.03 0.11 -0.04 3.65 3.73 1dsvA10 PRO 84 HA -0.02 0.18 0.28 -0.51 4.44 4.37 1dsvA10 PRO 84 HB2 -0.02 -0.04 0.06 -0.04 2.28 2.24 1dsvA10 PRO 84 HB3 -0.03 0.04 0.02 -0.04 2.02 2.01 1dsvA10 PRO 84 HG2 -0.03 -0.05 0.07 -0.04 2.03 1.99 1dsvA10 PRO 84 HG3 -0.04 0.05 0.06 -0.04 2.03 2.07 1dsvA10 PRO 84 HD2 -0.03 -0.01 0.18 -0.04 3.68 3.78 1dsvA10 PRO 84 HD3 -0.05 0.54 0.36 -0.04 3.65 4.45