============================================================================= 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 -2.608 0.708 -1.799 -99.200 -91.000 TRP6 7 1.020 -0.352 0.133 -1.408 -99.200 -91.000 TRP 17 1.040 -4.728 8.820 1.109 -99.200 -91.000 TRP6 17 1.020 -4.996 10.128 -0.835 -99.200 -91.000 TYR 31 0.840 -1.586 -6.063 -3.821 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k1pA16 GLY 63 HA2 -0.00 -0.03 0.13 -0.51 4.01 3.60 2k1pA16 GLY 63 HA3 0.00 -0.01 0.14 -0.51 4.01 3.63 2k1pA16 SER 64 H -0.00 0.29 0.05 -0.55 8.46 8.24 2k1pA16 SER 64 HA -0.01 0.12 0.89 -0.75 4.49 4.74 2k1pA16 SER 64 HB2 -0.00 -0.02 0.13 -0.04 3.95 4.02 2k1pA16 SER 64 HB3 -0.00 0.01 0.07 -0.04 3.93 3.96 2k1pA16 SER 65 H -0.02 0.24 0.15 -0.55 8.46 8.28 2k1pA16 SER 65 HA -0.01 0.24 0.93 -0.75 4.49 4.89 2k1pA16 SER 65 HB2 -0.03 -0.24 0.05 -0.04 3.95 3.69 2k1pA16 SER 65 HB3 -0.03 0.09 0.03 -0.04 3.93 3.98 2k1pA16 ALA 66 H -0.01 0.21 0.12 -0.55 8.40 8.18 2k1pA16 ALA 66 HA 0.01 0.21 0.82 -0.75 4.34 4.64 2k1pA16 ALA 66 HB3 0.01 0.02 0.10 -0.04 1.41 1.50 2k1pA16 ASN 67 H -0.01 -0.03 -0.39 -0.55 8.53 7.55 2k1pA16 ASN 67 HA 0.01 0.17 0.63 -0.75 4.76 4.82 2k1pA16 ASN 67 HB2 -0.03 -0.07 0.06 -0.04 2.88 2.81 2k1pA16 ASN 67 HB3 -0.05 -0.03 0.02 -0.04 2.79 2.68 2k1pA16 ASN 67 HD21 -0.06 -0.01 0.01 -0.04 7.03 6.92 2k1pA16 ASN 67 HD22 -0.10 -0.07 -0.03 -0.04 7.74 7.51 2k1pA16 ASP 68 H 0.00 -0.05 -0.27 -0.55 8.40 7.54 2k1pA16 ASP 68 HA 0.06 0.18 0.48 -0.75 4.63 4.59 2k1pA16 ASP 68 HB2 -0.10 0.02 -0.02 -0.04 2.71 2.57 2k1pA16 ASP 68 HB3 -0.09 -0.10 0.01 -0.04 2.70 2.48 2k1pA16 TRP 69 H -0.15 0.25 0.04 -0.55 7.97 7.56 2k1pA16 TRP 69 HA 0.04 0.17 0.49 -0.75 4.62 4.56 2k1pA16 TRP 69 HB2 0.03 0.00 0.01 -0.04 3.23 3.24 2k1pA16 TRP 69 HB3 0.06 0.18 -0.23 -0.04 3.23 3.20 2k1pA16 TRP 69 HD1 0.00 0.08 -0.27 -0.04 7.22 7.00 2k1pA16 TRP 69 HE1 0.05 -0.11 0.00 -0.04 10.20 10.10 2k1pA16 TRP 69 HE3 -0.20 0.19 -0.47 -0.04 7.59 7.07 2k1pA16 TRP 69 HZ2 0.03 -0.08 -0.52 -0.04 7.44 6.83 2k1pA16 TRP 69 HZ3 -0.15 -0.07 -0.15 -0.04 7.13 6.72 2k1pA16 TRP 69 HH2 -0.04 -0.12 -0.24 -0.04 7.19 6.75 2k1pA16 GLN 70 H 0.30 0.29 0.11 -0.55 8.47 8.61 2k1pA16 GLN 70 HA -0.26 0.01 1.03 -0.75 4.36 4.39 2k1pA16 GLN 70 HB2 -0.00 -0.01 -0.16 -0.04 2.15 1.94 2k1pA16 GLN 70 HB3 0.06 0.05 -0.05 -0.04 2.02 2.04 2k1pA16 GLN 70 HG2 -0.06 0.02 -0.50 -0.04 2.40 1.82 2k1pA16 GLN 70 HG3 -0.06 -0.06 -0.40 -0.04 2.39 1.84 2k1pA16 GLN 70 HE21 0.01 0.35 -0.20 -0.04 6.97 7.09 2k1pA16 GLN 70 HE22 0.02 -0.01 -0.08 -0.04 7.69 7.58 2k1pA16 CYS 71 H -0.18 0.39 0.23 -0.55 8.50 8.39 2k1pA16 CYS 71 HA 0.28 0.30 0.57 -0.75 4.58 4.97 2k1pA16 CYS 71 HB2 0.24 0.10 0.13 -0.04 2.97 3.40 2k1pA16 CYS 71 HB3 -0.10 0.12 0.25 -0.04 2.97 3.20 2k1pA16 LYS 72 H 0.06 0.18 0.21 -0.55 8.42 8.31 2k1pA16 LYS 72 HA 0.03 0.21 0.42 -0.75 4.32 4.23 2k1pA16 LYS 72 HB2 0.01 0.04 0.14 -0.04 1.87 2.03 2k1pA16 LYS 72 HB3 0.03 0.03 -0.01 -0.04 1.79 1.80 2k1pA16 LYS 72 HG2 0.04 0.01 0.07 -0.04 1.46 1.54 2k1pA16 LYS 72 HG3 0.06 0.03 0.01 -0.04 1.46 1.53 2k1pA16 LYS 72 HD2 0.11 0.03 -0.01 -0.04 1.69 1.78 2k1pA16 LYS 72 HD3 0.06 0.03 -0.00 -0.04 1.68 1.72 2k1pA16 LYS 72 HE2 0.05 -0.00 0.01 -0.04 2.99 3.01 2k1pA16 LYS 72 HE3 0.08 0.01 -0.01 -0.04 2.99 3.03 2k1pA16 THR 73 H 0.03 -0.11 -0.07 -0.55 8.28 7.58 2k1pA16 THR 73 HA 0.02 0.28 0.60 -0.75 4.39 4.53 2k1pA16 THR 73 HB 0.02 -0.12 0.08 -0.04 4.32 4.26 2k1pA16 THR 73 HG23 0.01 0.05 0.01 -0.04 1.22 1.25 2k1pA16 CYS 74 H 0.00 -0.08 0.02 -0.55 8.50 7.89 2k1pA16 CYS 74 HA -0.00 0.28 0.61 -0.75 4.58 4.71 2k1pA16 CYS 74 HB2 -0.02 0.11 0.05 -0.04 2.97 3.07 2k1pA16 CYS 74 HB3 -0.01 0.01 0.04 -0.04 2.97 2.96 2k1pA16 SER 75 H -0.00 -0.01 -0.35 -0.55 8.46 7.54 2k1pA16 SER 75 HA -0.00 0.20 0.21 -0.75 4.49 4.14 2k1pA16 SER 75 HB2 -0.01 0.12 0.22 -0.04 3.95 4.24 2k1pA16 SER 75 HB3 0.00 -0.02 0.11 -0.04 3.93 3.98 2k1pA16 ASN 76 H -0.04 -0.16 -0.37 -0.55 8.53 7.41 2k1pA16 ASN 76 HA -0.05 0.24 0.87 -0.75 4.76 5.07 2k1pA16 ASN 76 HB2 -0.05 0.11 0.01 -0.04 2.88 2.91 2k1pA16 ASN 76 HB3 -0.05 -0.10 -0.03 -0.04 2.79 2.56 2k1pA16 ASN 76 HD21 -0.09 -0.17 -0.01 -0.04 7.03 6.72 2k1pA16 ASN 76 HD22 -0.12 -0.05 -0.17 -0.04 7.74 7.36 2k1pA16 VAL 77 H -0.09 0.21 0.13 -0.55 8.24 7.94 2k1pA16 VAL 77 HA -0.26 -0.04 0.89 -0.75 4.13 3.97 2k1pA16 VAL 77 HB -0.10 -0.02 -0.04 -0.04 2.12 1.93 2k1pA16 VAL 77 HG13 -0.06 0.00 0.11 -0.04 0.97 0.98 2k1pA16 VAL 77 HG23 -0.14 0.06 -0.13 -0.04 0.95 0.70 2k1pA16 ASN 78 H -0.74 0.27 0.32 -0.55 8.53 7.83 2k1pA16 ASN 78 HA -0.24 0.07 0.48 -0.75 4.76 4.31 2k1pA16 ASN 78 HB2 -1.62 0.12 0.12 -0.04 2.88 1.47 2k1pA16 ASN 78 HB3 -0.40 -0.21 0.26 -0.04 2.79 2.40 2k1pA16 ASN 78 HD21 -0.76 0.11 0.08 -0.04 7.03 6.43 2k1pA16 ASN 78 HD22 -0.17 -0.28 0.15 -0.04 7.74 7.40 2k1pA16 TRP 79 H 0.03 0.03 0.18 -0.55 7.97 7.67 2k1pA16 TRP 79 HA -0.10 0.22 0.60 -0.75 4.62 4.58 2k1pA16 TRP 79 HB2 -0.04 0.05 0.15 -0.04 3.23 3.35 2k1pA16 TRP 79 HB3 0.03 -0.12 -0.00 -0.04 3.23 3.10 2k1pA16 TRP 79 HD1 -0.04 0.10 0.09 -0.04 7.22 7.33 2k1pA16 TRP 79 HE1 -0.01 0.06 0.03 -0.04 10.20 10.24 2k1pA16 TRP 79 HE3 0.06 -0.03 -0.17 -0.04 7.59 7.40 2k1pA16 TRP 79 HZ2 0.01 0.03 -0.01 -0.04 7.44 7.43 2k1pA16 TRP 79 HZ3 0.04 0.04 -0.06 -0.04 7.13 7.11 2k1pA16 TRP 79 HH2 0.02 0.03 -0.03 -0.04 7.19 7.17 2k1pA16 ALA 80 H -0.82 0.19 0.14 -0.55 8.40 7.36 2k1pA16 ALA 80 HA -0.13 -0.01 0.26 -0.75 4.34 3.71 2k1pA16 ALA 80 HB3 -0.40 0.01 0.03 -0.04 1.41 1.01 2k1pA16 ARG 81 H -0.01 -0.17 -1.03 -0.55 8.46 6.70 2k1pA16 ARG 81 HA 0.23 0.22 0.39 -0.75 4.34 4.43 2k1pA16 ARG 81 HB2 0.04 -0.01 0.12 -0.04 1.90 2.01 2k1pA16 ARG 81 HB3 -0.09 0.20 -0.09 -0.04 1.80 1.78 2k1pA16 ARG 81 HG2 -0.56 -0.15 -0.25 -0.04 1.67 0.66 2k1pA16 ARG 81 HG3 -0.05 0.00 -0.10 -0.04 1.67 1.47 2k1pA16 ARG 81 HD2 -0.36 0.12 -0.27 -0.04 3.22 2.68 2k1pA16 ARG 81 HD3 -1.01 -0.06 -0.15 -0.04 3.22 1.96 2k1pA16 ARG 82 H 0.59 0.27 -0.06 -0.55 8.46 8.71 2k1pA16 ARG 82 HA 0.43 0.05 0.53 -0.75 4.34 4.59 2k1pA16 ARG 82 HB2 0.39 0.02 0.13 -0.04 1.90 2.40 2k1pA16 ARG 82 HB3 0.53 0.22 -0.04 -0.04 1.80 2.47 2k1pA16 ARG 82 HG2 0.32 0.07 0.10 -0.04 1.67 2.12 2k1pA16 ARG 82 HG3 0.32 -0.27 0.19 -0.04 1.67 1.86 2k1pA16 ARG 82 HD2 0.05 0.00 0.09 -0.04 3.22 3.32 2k1pA16 ARG 82 HD3 0.07 -0.10 0.12 -0.04 3.22 3.28 2k1pA16 SER 83 H 0.23 0.11 0.20 -0.55 8.46 8.46 2k1pA16 SER 83 HA 0.02 0.15 0.54 -0.75 4.49 4.46 2k1pA16 SER 83 HB2 0.07 0.01 -0.00 -0.04 3.95 3.98 2k1pA16 SER 83 HB3 0.04 0.03 0.11 -0.04 3.93 4.07 2k1pA16 GLU 84 H 0.24 0.13 0.01 -0.55 8.60 8.43 2k1pA16 GLU 84 HA 0.17 0.14 0.58 -0.75 4.29 4.43 2k1pA16 GLU 84 HB2 0.10 0.04 -0.48 -0.04 2.09 1.71 2k1pA16 GLU 84 HB3 0.05 -0.00 -0.18 -0.04 1.99 1.82 2k1pA16 GLU 84 HG2 0.11 -0.08 -0.11 -0.04 2.34 2.22 2k1pA16 GLU 84 HG3 0.07 0.11 -0.15 -0.04 2.34 2.33 2k1pA16 CYS 85 H 0.30 0.71 0.06 -0.55 8.50 9.02 2k1pA16 CYS 85 HA 0.10 0.08 0.51 -0.75 4.58 4.52 2k1pA16 CYS 85 HB2 0.17 0.20 0.22 -0.04 2.97 3.52 2k1pA16 CYS 85 HB3 0.09 -0.30 0.22 -0.04 2.97 2.95 2k1pA16 ASN 86 H -0.01 0.15 0.22 -0.55 8.53 8.35 2k1pA16 ASN 86 HA 0.02 0.30 0.87 -0.75 4.76 5.20 2k1pA16 ASN 86 HB2 -0.02 0.08 0.17 -0.04 2.88 3.07 2k1pA16 ASN 86 HB3 0.00 0.04 0.09 -0.04 2.79 2.88 2k1pA16 ASN 86 HD21 -0.03 0.07 -0.43 -0.04 7.03 6.59 2k1pA16 ASN 86 HD22 -0.05 0.03 -0.08 -0.04 7.74 7.60 2k1pA16 MET 87 H -0.00 -0.21 -0.05 -0.55 8.47 7.67 2k1pA16 MET 87 HA -0.01 0.34 0.93 -0.75 4.52 5.03 2k1pA16 MET 87 HB2 -0.02 -0.17 0.16 -0.04 2.15 2.07 2k1pA16 MET 87 HB3 -0.01 0.09 -0.01 -0.04 2.03 2.06 2k1pA16 MET 87 HG2 -0.03 0.06 -0.12 -0.04 2.63 2.51 2k1pA16 MET 87 HG3 -0.04 -0.00 -0.02 -0.04 2.56 2.46 2k1pA16 MET 87 HE3 -0.01 0.03 0.05 -0.04 2.10 2.12 2k1pA16 CYS 88 H 0.01 -0.12 0.12 -0.55 8.50 7.97 2k1pA16 CYS 88 HA 0.01 0.32 0.68 -0.75 4.58 4.83 2k1pA16 CYS 88 HB2 0.04 -0.15 0.05 -0.04 2.97 2.87 2k1pA16 CYS 88 HB3 0.02 0.16 0.09 -0.04 2.97 3.19 2k1pA16 ASN 89 H 0.04 -0.24 -0.28 -0.55 8.53 7.50 2k1pA16 ASN 89 HA 0.06 0.55 0.23 -0.75 4.76 4.85 2k1pA16 ASN 89 HB2 0.02 -0.01 -0.45 -0.04 2.88 2.41 2k1pA16 ASN 89 HB3 0.03 0.09 0.13 -0.04 2.79 3.00 2k1pA16 ASN 89 HD21 0.04 0.31 0.07 -0.04 7.03 7.41 2k1pA16 ASN 89 HD22 0.04 -0.07 -0.03 -0.04 7.74 7.64 2k1pA16 THR 90 H 0.07 -0.21 -0.32 -0.55 8.28 7.27 2k1pA16 THR 90 HA 0.04 0.25 0.57 -0.75 4.39 4.49 2k1pA16 THR 90 HB 0.10 -0.17 0.10 -0.04 4.32 4.32 2k1pA16 THR 90 HG23 0.02 0.05 0.04 -0.04 1.22 1.30 2k1pA16 PRO 91 HA -0.01 0.07 0.54 -0.51 4.44 4.53 2k1pA16 PRO 91 HB2 -0.03 -0.04 -0.02 -0.04 2.28 2.16 2k1pA16 PRO 91 HB3 -0.03 0.07 0.07 -0.04 2.02 2.09 2k1pA16 PRO 91 HG2 -0.00 0.03 0.09 -0.04 2.03 2.11 2k1pA16 PRO 91 HG3 0.01 0.08 0.10 -0.04 2.03 2.18 2k1pA16 PRO 91 HD2 0.01 0.07 0.24 -0.04 3.68 3.95 2k1pA16 PRO 91 HD3 0.02 0.34 0.34 -0.04 3.65 4.31 2k1pA16 LYS 92 H -0.22 0.60 0.35 -0.55 8.42 8.59 2k1pA16 LYS 92 HA -1.50 -0.05 0.18 -0.75 4.32 2.20 2k1pA16 LYS 92 HB2 -0.50 0.24 0.18 -0.04 1.87 1.75 2k1pA16 LYS 92 HB3 -0.37 -0.15 0.10 -0.04 1.79 1.33 2k1pA16 LYS 92 HG2 -0.76 -0.02 -0.14 -0.04 1.46 0.50 2k1pA16 LYS 92 HG3 -2.76 -0.06 -0.08 -0.04 1.46 -1.49 2k1pA16 LYS 92 HD2 -0.60 0.24 -0.00 -0.04 1.69 1.29 2k1pA16 LYS 92 HD3 -0.37 -0.06 -0.02 -0.04 1.68 1.20 2k1pA16 LYS 92 HE2 -0.53 -0.04 -0.10 -0.04 2.99 2.28 2k1pA16 LYS 92 HE3 -0.65 -0.00 -0.13 -0.04 2.99 2.17 2k1pA16 TYR 93 H -0.14 0.10 -0.16 -0.55 8.29 7.54 2k1pA16 TYR 93 HA -0.08 0.19 0.89 -0.75 4.56 4.81 2k1pA16 TYR 93 HB2 -0.15 -0.03 0.07 -0.04 3.06 2.91 2k1pA16 TYR 93 HB3 -0.07 -0.01 0.14 -0.04 2.98 3.00 2k1pA16 TYR 93 HD2 -0.11 -0.04 -0.09 -0.04 7.15 6.87 2k1pA16 TYR 93 HE2 0.03 -0.01 -0.02 -0.04 6.85 6.80 2k1pA16 ALA 94 H -0.03 0.43 -0.08 -0.55 8.40 8.17 2k1pA16 ALA 94 HA 0.02 0.15 0.93 -0.75 4.34 4.69 2k1pA16 ALA 94 HB3 -0.00 0.00 0.07 -0.04 1.41 1.44 2k1pA16 LYS 95 H 0.03 0.31 0.01 -0.55 8.42 8.22 2k1pA16 LYS 95 HA 0.03 0.23 0.61 -0.75 4.32 4.43 2k1pA16 LYS 95 HB2 0.04 0.03 0.03 -0.04 1.87 1.93 2k1pA16 LYS 95 HB3 0.07 0.01 -0.27 -0.04 1.79 1.56 2k1pA16 LYS 95 HG2 0.02 -0.00 0.04 -0.04 1.46 1.48 2k1pA16 LYS 95 HG3 0.03 0.01 -0.01 -0.04 1.46 1.46 2k1pA16 LYS 95 HD2 0.04 0.02 -0.05 -0.04 1.69 1.66 2k1pA16 LYS 95 HD3 0.04 -0.02 -0.04 -0.04 1.68 1.63 2k1pA16 LYS 95 HE2 0.01 -0.00 0.00 -0.04 2.99 2.96 2k1pA16 LYS 95 HE3 0.00 0.03 0.01 -0.04 2.99 2.99