============================================================================= 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. TRP 7 1.040 -2.392 0.583 -1.330 -99.200 -91.000 TRP6 7 1.020 -0.125 0.113 -0.873 -99.200 -91.000 TRP 17 1.040 -4.413 8.502 -0.477 -99.200 -91.000 TRP6 17 1.020 -3.971 8.921 -2.754 -99.200 -91.000 TYR 31 0.840 -2.879 -4.547 -5.089 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k1pA8 GLY 63 HA2 -0.01 -0.10 0.20 -0.51 4.01 3.59 2k1pA8 GLY 63 HA3 -0.02 -0.03 0.15 -0.51 4.01 3.60 2k1pA8 SER 64 H 0.00 0.11 -0.01 -0.55 8.46 8.01 2k1pA8 SER 64 HA 0.01 0.25 0.93 -0.75 4.49 4.92 2k1pA8 SER 64 HB2 0.00 -0.06 0.20 -0.04 3.95 4.06 2k1pA8 SER 64 HB3 0.00 0.04 0.16 -0.04 3.93 4.09 2k1pA8 SER 65 H 0.04 0.19 -0.33 -0.55 8.46 7.82 2k1pA8 SER 65 HA 0.02 0.07 0.47 -0.75 4.49 4.29 2k1pA8 SER 65 HB2 0.05 -0.07 0.05 -0.04 3.95 3.94 2k1pA8 SER 65 HB3 0.04 -0.03 0.09 -0.04 3.93 4.00 2k1pA8 ALA 66 H 0.02 0.06 0.10 -0.55 8.40 8.03 2k1pA8 ALA 66 HA 0.01 0.15 0.48 -0.75 4.34 4.21 2k1pA8 ALA 66 HB3 0.00 0.01 0.12 -0.04 1.41 1.50 2k1pA8 ASN 67 H -0.00 0.04 0.01 -0.55 8.53 8.03 2k1pA8 ASN 67 HA 0.00 0.18 0.31 -0.75 4.76 4.50 2k1pA8 ASN 67 HB2 -0.02 0.10 -0.18 -0.04 2.88 2.74 2k1pA8 ASN 67 HB3 -0.04 -0.08 0.09 -0.04 2.79 2.72 2k1pA8 ASN 67 HD21 -0.08 -0.06 0.03 -0.04 7.03 6.88 2k1pA8 ASN 67 HD22 -0.09 -0.01 -0.01 -0.04 7.74 7.59 2k1pA8 ASP 68 H 0.04 0.18 0.06 -0.55 8.40 8.13 2k1pA8 ASP 68 HA 0.03 0.48 0.86 -0.75 4.63 5.24 2k1pA8 ASP 68 HB2 -0.09 0.06 0.02 -0.04 2.71 2.66 2k1pA8 ASP 68 HB3 -0.05 -0.01 -0.13 -0.04 2.70 2.47 2k1pA8 TRP 69 H -0.07 0.19 0.07 -0.55 7.97 7.62 2k1pA8 TRP 69 HA 0.02 0.22 0.90 -0.75 4.62 5.02 2k1pA8 TRP 69 HB2 -0.10 0.05 0.05 -0.04 3.23 3.18 2k1pA8 TRP 69 HB3 -0.14 0.06 -0.14 -0.04 3.23 2.97 2k1pA8 TRP 69 HD1 -0.18 0.23 -0.14 -0.04 7.22 7.09 2k1pA8 TRP 69 HE1 -0.08 -0.24 -0.01 -0.04 10.20 9.83 2k1pA8 TRP 69 HE3 -0.07 0.29 -0.36 -0.04 7.59 7.41 2k1pA8 TRP 69 HZ2 0.01 -0.03 -0.39 -0.04 7.44 6.99 2k1pA8 TRP 69 HZ3 -0.03 -0.14 -0.15 -0.04 7.13 6.77 2k1pA8 TRP 69 HH2 -0.01 -0.13 -0.35 -0.04 7.19 6.66 2k1pA8 GLN 70 H 0.37 0.32 0.12 -0.55 8.47 8.74 2k1pA8 GLN 70 HA -0.30 0.11 0.88 -0.75 4.36 4.29 2k1pA8 GLN 70 HB2 -0.01 -0.02 -0.21 -0.04 2.15 1.87 2k1pA8 GLN 70 HB3 0.08 0.06 -0.00 -0.04 2.02 2.11 2k1pA8 GLN 70 HG2 -0.06 -0.13 -0.34 -0.04 2.40 1.83 2k1pA8 GLN 70 HG3 -0.05 -0.01 -0.26 -0.04 2.39 2.04 2k1pA8 GLN 70 HE21 0.06 0.44 -0.19 -0.04 6.97 7.23 2k1pA8 GLN 70 HE22 0.04 -0.04 -0.05 -0.04 7.69 7.61 2k1pA8 CYS 71 H -0.23 0.53 0.17 -0.55 8.50 8.43 2k1pA8 CYS 71 HA 0.46 0.15 0.35 -0.75 4.58 4.78 2k1pA8 CYS 71 HB2 -0.12 0.16 0.23 -0.04 2.97 3.20 2k1pA8 CYS 71 HB3 -0.00 -0.25 0.17 -0.04 2.97 2.85 2k1pA8 LYS 72 H 0.25 0.14 0.19 -0.55 8.42 8.44 2k1pA8 LYS 72 HA 0.12 0.27 0.80 -0.75 4.32 4.75 2k1pA8 LYS 72 HB2 0.16 0.03 0.14 -0.04 1.87 2.16 2k1pA8 LYS 72 HB3 0.10 -0.00 0.13 -0.04 1.79 1.98 2k1pA8 LYS 72 HG2 0.09 0.06 0.09 -0.04 1.46 1.66 2k1pA8 LYS 72 HG3 0.12 0.00 0.10 -0.04 1.46 1.64 2k1pA8 LYS 72 HD2 0.16 -0.01 0.05 -0.04 1.69 1.85 2k1pA8 LYS 72 HD3 0.17 -0.03 0.01 -0.04 1.68 1.80 2k1pA8 LYS 72 HE2 0.31 -0.25 -0.07 -0.04 2.99 2.94 2k1pA8 LYS 72 HE3 0.38 0.09 0.11 -0.04 2.99 3.53 2k1pA8 THR 73 H 0.09 -0.23 -0.26 -0.55 8.28 7.34 2k1pA8 THR 73 HA 0.05 0.35 0.93 -0.75 4.39 4.96 2k1pA8 THR 73 HB 0.05 -0.06 0.11 -0.04 4.32 4.37 2k1pA8 THR 73 HG23 0.04 0.06 0.03 -0.04 1.22 1.30 2k1pA8 CYS 74 H 0.04 -0.03 0.16 -0.55 8.50 8.11 2k1pA8 CYS 74 HA 0.01 0.26 0.44 -0.75 4.58 4.53 2k1pA8 CYS 74 HB2 -0.01 0.12 0.11 -0.04 2.97 3.15 2k1pA8 CYS 74 HB3 0.01 0.02 0.09 -0.04 2.97 3.05 2k1pA8 SER 75 H 0.02 -0.14 -0.45 -0.55 8.46 7.35 2k1pA8 SER 75 HA 0.01 0.22 0.17 -0.75 4.49 4.13 2k1pA8 SER 75 HB2 -0.00 0.11 0.11 -0.04 3.95 4.13 2k1pA8 SER 75 HB3 0.01 0.01 0.07 -0.04 3.93 3.98 2k1pA8 ASN 76 H -0.05 -0.18 -0.33 -0.55 8.53 7.42 2k1pA8 ASN 76 HA -0.07 0.29 0.87 -0.75 4.76 5.09 2k1pA8 ASN 76 HB2 -0.05 0.11 0.04 -0.04 2.88 2.93 2k1pA8 ASN 76 HB3 -0.05 -0.06 -0.06 -0.04 2.79 2.58 2k1pA8 ASN 76 HD21 -0.08 -0.14 -0.02 -0.04 7.03 6.76 2k1pA8 ASN 76 HD22 -0.10 -0.07 -0.13 -0.04 7.74 7.40 2k1pA8 VAL 77 H -0.11 0.21 0.14 -0.55 8.24 7.92 2k1pA8 VAL 77 HA -0.34 0.15 0.88 -0.75 4.13 4.06 2k1pA8 VAL 77 HB -0.11 -0.02 0.21 -0.04 2.12 2.16 2k1pA8 VAL 77 HG13 -0.16 0.04 -0.11 -0.04 0.97 0.70 2k1pA8 VAL 77 HG23 -0.09 -0.01 -0.04 -0.04 0.95 0.77 2k1pA8 ASN 78 H -0.76 0.20 0.10 -0.55 8.53 7.52 2k1pA8 ASN 78 HA -0.16 0.09 0.46 -0.75 4.76 4.40 2k1pA8 ASN 78 HB2 -1.08 0.12 0.10 -0.04 2.88 1.98 2k1pA8 ASN 78 HB3 -0.06 -0.32 0.27 -0.04 2.79 2.64 2k1pA8 ASN 78 HD21 -0.64 0.16 0.03 -0.04 7.03 6.55 2k1pA8 ASN 78 HD22 -0.07 -0.26 0.14 -0.04 7.74 7.50 2k1pA8 TRP 79 H 0.17 0.07 0.16 -0.55 7.97 7.82 2k1pA8 TRP 79 HA -0.05 0.24 0.79 -0.75 4.62 4.84 2k1pA8 TRP 79 HB2 0.01 0.07 0.10 -0.04 3.23 3.38 2k1pA8 TRP 79 HB3 0.10 -0.06 0.14 -0.04 3.23 3.36 2k1pA8 TRP 79 HD1 0.00 0.06 0.12 -0.04 7.22 7.37 2k1pA8 TRP 79 HE1 0.02 0.07 0.02 -0.04 10.20 10.27 2k1pA8 TRP 79 HE3 0.10 -0.09 -0.16 -0.04 7.59 7.39 2k1pA8 TRP 79 HZ2 0.02 0.04 -0.02 -0.04 7.44 7.44 2k1pA8 TRP 79 HZ3 0.04 0.05 -0.10 -0.04 7.13 7.08 2k1pA8 TRP 79 HH2 0.02 0.04 -0.04 -0.04 7.19 7.17 2k1pA8 ALA 80 H -0.25 0.19 0.16 -0.55 8.40 7.95 2k1pA8 ALA 80 HA -0.16 -0.02 0.43 -0.75 4.34 3.83 2k1pA8 ALA 80 HB3 -0.36 0.06 0.15 -0.04 1.41 1.22 2k1pA8 ARG 81 H -1.26 -0.08 -0.57 -0.55 8.46 6.00 2k1pA8 ARG 81 HA -0.10 0.25 0.78 -0.75 4.34 4.51 2k1pA8 ARG 81 HB2 -0.34 -0.01 0.11 -0.04 1.90 1.63 2k1pA8 ARG 81 HB3 -0.34 0.11 -0.14 -0.04 1.80 1.40 2k1pA8 ARG 81 HG2 -2.18 -0.15 -0.09 -0.04 1.67 -0.79 2k1pA8 ARG 81 HG3 -1.08 0.00 -0.07 -0.04 1.67 0.48 2k1pA8 ARG 81 HD2 -0.31 0.06 -0.07 -0.04 3.22 2.85 2k1pA8 ARG 81 HD3 -0.53 0.01 -0.12 -0.04 3.22 2.54 2k1pA8 ARG 82 H 0.46 0.45 -0.10 -0.55 8.46 8.72 2k1pA8 ARG 82 HA 0.67 0.02 0.52 -0.75 4.34 4.80 2k1pA8 ARG 82 HB2 0.73 -0.02 0.18 -0.04 1.90 2.75 2k1pA8 ARG 82 HB3 0.67 0.24 -0.04 -0.04 1.80 2.64 2k1pA8 ARG 82 HG2 0.56 0.04 0.11 -0.04 1.67 2.34 2k1pA8 ARG 82 HG3 0.57 -0.16 0.15 -0.04 1.67 2.19 2k1pA8 ARG 82 HD2 0.21 -0.18 0.07 -0.04 3.22 3.27 2k1pA8 ARG 82 HD3 0.32 0.59 0.09 -0.04 3.22 4.18 2k1pA8 SER 83 H 0.21 0.12 0.20 -0.55 8.46 8.44 2k1pA8 SER 83 HA -0.17 0.14 0.49 -0.75 4.49 4.19 2k1pA8 SER 83 HB2 -0.00 0.01 -0.03 -0.04 3.95 3.89 2k1pA8 SER 83 HB3 -0.03 0.04 0.12 -0.04 3.93 4.02 2k1pA8 GLU 84 H 0.14 0.13 -0.11 -0.55 8.60 8.22 2k1pA8 GLU 84 HA -0.06 0.08 0.40 -0.75 4.29 3.95 2k1pA8 GLU 84 HB2 0.08 0.09 -0.33 -0.04 2.09 1.89 2k1pA8 GLU 84 HB3 0.01 0.02 -0.36 -0.04 1.99 1.62 2k1pA8 GLU 84 HG2 0.00 0.07 -0.20 -0.04 2.34 2.18 2k1pA8 GLU 84 HG3 0.02 -0.31 -0.56 -0.04 2.34 1.45 2k1pA8 CYS 85 H 0.27 0.66 -0.12 -0.55 8.50 8.76 2k1pA8 CYS 85 HA 0.31 0.08 0.46 -0.75 4.58 4.68 2k1pA8 CYS 85 HB2 0.27 0.19 0.18 -0.04 2.97 3.58 2k1pA8 CYS 85 HB3 0.14 -0.27 0.15 -0.04 2.97 2.95 2k1pA8 ASN 86 H 0.07 0.11 0.21 -0.55 8.53 8.37 2k1pA8 ASN 86 HA 0.06 0.25 0.67 -0.75 4.76 4.99 2k1pA8 ASN 86 HB2 0.03 0.08 0.12 -0.04 2.88 3.07 2k1pA8 ASN 86 HB3 0.05 -0.05 0.14 -0.04 2.79 2.89 2k1pA8 ASN 86 HD21 -0.01 -0.11 0.07 -0.04 7.03 6.93 2k1pA8 ASN 86 HD22 -0.01 0.06 -0.05 -0.04 7.74 7.70 2k1pA8 MET 87 H 0.04 -0.19 -0.04 -0.55 8.47 7.73 2k1pA8 MET 87 HA 0.02 0.33 0.79 -0.75 4.52 4.91 2k1pA8 MET 87 HB2 0.01 -0.10 0.10 -0.04 2.15 2.12 2k1pA8 MET 87 HB3 0.01 0.02 0.02 -0.04 2.03 2.04 2k1pA8 MET 87 HG2 0.01 0.10 0.02 -0.04 2.63 2.72 2k1pA8 MET 87 HG3 -0.00 0.01 -0.03 -0.04 2.56 2.50 2k1pA8 MET 87 HE3 0.01 0.01 -0.08 -0.04 2.10 2.00 2k1pA8 CYS 88 H 0.05 -0.10 0.11 -0.55 8.50 8.01 2k1pA8 CYS 88 HA 0.03 0.28 0.55 -0.75 4.58 4.69 2k1pA8 CYS 88 HB2 0.08 -0.16 0.08 -0.04 2.97 2.92 2k1pA8 CYS 88 HB3 0.05 0.16 0.11 -0.04 2.97 3.25 2k1pA8 ASN 89 H 0.08 -0.20 -0.40 -0.55 8.53 7.46 2k1pA8 ASN 89 HA 0.08 0.42 0.14 -0.75 4.76 4.65 2k1pA8 ASN 89 HB2 0.04 0.04 -0.51 -0.04 2.88 2.40 2k1pA8 ASN 89 HB3 0.04 0.07 0.08 -0.04 2.79 2.94 2k1pA8 ASN 89 HD21 0.04 -0.04 0.13 -0.04 7.03 7.11 2k1pA8 ASN 89 HD22 0.03 -0.02 -0.02 -0.04 7.74 7.69 2k1pA8 THR 90 H 0.09 -0.20 -0.58 -0.55 8.28 7.04 2k1pA8 THR 90 HA 0.04 0.24 0.59 -0.75 4.39 4.51 2k1pA8 THR 90 HB 0.13 -0.20 0.07 -0.04 4.32 4.29 2k1pA8 THR 90 HG23 0.06 0.05 -0.00 -0.04 1.22 1.28 2k1pA8 PRO 91 HA -0.10 0.11 0.57 -0.51 4.44 4.51 2k1pA8 PRO 91 HB2 -0.08 -0.08 -0.04 -0.04 2.28 2.04 2k1pA8 PRO 91 HB3 -0.09 0.11 0.13 -0.04 2.02 2.13 2k1pA8 PRO 91 HG2 -0.02 0.02 0.09 -0.04 2.03 2.08 2k1pA8 PRO 91 HG3 -0.02 0.10 0.11 -0.04 2.03 2.18 2k1pA8 PRO 91 HD2 0.00 0.05 0.21 -0.04 3.68 3.91 2k1pA8 PRO 91 HD3 0.01 0.30 0.35 -0.04 3.65 4.27 2k1pA8 LYS 92 H -0.47 0.90 0.22 -0.55 8.42 8.52 2k1pA8 LYS 92 HA -2.28 -0.04 0.15 -0.75 4.32 1.40 2k1pA8 LYS 92 HB2 -0.79 0.13 0.15 -0.04 1.87 1.32 2k1pA8 LYS 92 HB3 -0.88 -0.06 0.05 -0.04 1.79 0.86 2k1pA8 LYS 92 HG2 -2.99 -0.11 -0.08 -0.04 1.46 -1.75 2k1pA8 LYS 92 HG3 -1.44 0.26 -0.06 -0.04 1.46 0.18 2k1pA8 LYS 92 HD2 -0.95 -0.02 -0.09 -0.04 1.69 0.59 2k1pA8 LYS 92 HD3 -1.81 -0.03 -0.15 -0.04 1.68 -0.34 2k1pA8 LYS 92 HE2 -0.62 0.01 -0.10 -0.04 2.99 2.24 2k1pA8 LYS 92 HE3 -0.39 -0.01 -0.08 -0.04 2.99 2.47 2k1pA8 TYR 93 H -0.29 0.08 -0.24 -0.55 8.29 7.30 2k1pA8 TYR 93 HA -0.09 0.27 0.89 -0.75 4.56 4.88 2k1pA8 TYR 93 HB2 -0.13 -0.04 0.07 -0.04 3.06 2.92 2k1pA8 TYR 93 HB3 -0.07 0.02 0.12 -0.04 2.98 3.01 2k1pA8 TYR 93 HD2 -0.07 0.04 -0.01 -0.04 7.15 7.07 2k1pA8 TYR 93 HE2 0.01 -0.01 -0.04 -0.04 6.85 6.78 2k1pA8 ALA 94 H -0.01 0.46 -0.28 -0.55 8.40 8.02 2k1pA8 ALA 94 HA 0.01 0.03 0.60 -0.75 4.34 4.23 2k1pA8 ALA 94 HB3 0.01 -0.00 0.05 -0.04 1.41 1.42 2k1pA8 LYS 95 H 0.02 0.15 0.10 -0.55 8.42 8.14 2k1pA8 LYS 95 HA 0.03 0.26 0.71 -0.75 4.32 4.56 2k1pA8 LYS 95 HB2 0.01 -0.00 0.09 -0.04 1.87 1.92 2k1pA8 LYS 95 HB3 0.01 -0.00 0.06 -0.04 1.79 1.81 2k1pA8 LYS 95 HG2 0.00 -0.00 -0.04 -0.04 1.46 1.37 2k1pA8 LYS 95 HG3 0.02 0.05 -0.37 -0.04 1.46 1.13 2k1pA8 LYS 95 HD2 -0.01 -0.04 0.00 -0.04 1.69 1.60 2k1pA8 LYS 95 HD3 -0.03 -0.00 -0.03 -0.04 1.68 1.58 2k1pA8 LYS 95 HE2 -0.01 -0.00 0.00 -0.04 2.99 2.93 2k1pA8 LYS 95 HE3 0.02 0.11 0.04 -0.04 2.99 3.12