============================================================================= 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 -2.549 0.536 -1.698 -99.200 -91.000 TRP6 7 1.020 -0.317 -0.100 -1.259 -99.200 -91.000 TRP 17 1.040 -4.462 8.828 1.085 -99.200 -91.000 TRP6 17 1.020 -4.570 10.123 -0.883 -99.200 -91.000 TYR 31 0.840 -1.319 -5.940 -4.196 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k1pA17 GLY 63 HA2 -0.00 -0.10 0.24 -0.51 4.01 3.64 2k1pA17 GLY 63 HA3 -0.00 0.01 0.16 -0.51 4.01 3.67 2k1pA17 SER 64 H -0.00 0.11 0.09 -0.55 8.46 8.11 2k1pA17 SER 64 HA -0.00 -0.00 0.30 -0.75 4.49 4.03 2k1pA17 SER 64 HB2 -0.01 0.18 0.21 -0.04 3.95 4.30 2k1pA17 SER 64 HB3 -0.00 -0.03 0.17 -0.04 3.93 4.02 2k1pA17 SER 65 H -0.01 0.13 -0.16 -0.55 8.46 7.88 2k1pA17 SER 65 HA -0.02 0.18 0.95 -0.75 4.49 4.86 2k1pA17 SER 65 HB2 -0.04 -0.09 0.02 -0.04 3.95 3.80 2k1pA17 SER 65 HB3 -0.04 0.01 0.03 -0.04 3.93 3.90 2k1pA17 ALA 66 H -0.01 0.25 0.09 -0.55 8.40 8.18 2k1pA17 ALA 66 HA 0.01 0.21 0.83 -0.75 4.34 4.63 2k1pA17 ALA 66 HB3 0.01 0.02 0.11 -0.04 1.41 1.51 2k1pA17 ASN 67 H -0.01 0.01 -0.39 -0.55 8.53 7.59 2k1pA17 ASN 67 HA 0.01 0.13 0.46 -0.75 4.76 4.62 2k1pA17 ASN 67 HB2 -0.03 -0.05 0.07 -0.04 2.88 2.82 2k1pA17 ASN 67 HB3 -0.06 -0.03 0.04 -0.04 2.79 2.69 2k1pA17 ASN 67 HD21 -0.01 -0.02 0.06 -0.04 7.03 7.01 2k1pA17 ASN 67 HD22 -0.03 -0.02 0.05 -0.04 7.74 7.70 2k1pA17 ASP 68 H 0.00 -0.04 -0.27 -0.55 8.40 7.55 2k1pA17 ASP 68 HA 0.05 0.13 0.44 -0.75 4.63 4.49 2k1pA17 ASP 68 HB2 -0.09 0.08 -0.14 -0.04 2.71 2.52 2k1pA17 ASP 68 HB3 -0.08 -0.09 -0.02 -0.04 2.70 2.47 2k1pA17 TRP 69 H -0.15 0.21 0.05 -0.55 7.97 7.53 2k1pA17 TRP 69 HA 0.03 0.23 0.80 -0.75 4.62 4.93 2k1pA17 TRP 69 HB2 0.02 0.00 0.02 -0.04 3.23 3.23 2k1pA17 TRP 69 HB3 0.04 0.13 -0.19 -0.04 3.23 3.18 2k1pA17 TRP 69 HD1 -0.01 0.12 -0.17 -0.04 7.22 7.13 2k1pA17 TRP 69 HE1 0.03 -0.13 0.04 -0.04 10.20 10.11 2k1pA17 TRP 69 HE3 -0.17 0.22 -0.43 -0.04 7.59 7.16 2k1pA17 TRP 69 HZ2 0.00 -0.08 -0.43 -0.04 7.44 6.90 2k1pA17 TRP 69 HZ3 -0.16 -0.10 -0.18 -0.04 7.13 6.65 2k1pA17 TRP 69 HH2 -0.06 -0.09 -0.23 -0.04 7.19 6.76 2k1pA17 GLN 70 H 0.34 0.26 0.11 -0.55 8.47 8.63 2k1pA17 GLN 70 HA -0.24 0.02 1.02 -0.75 4.36 4.41 2k1pA17 GLN 70 HB2 0.02 -0.00 -0.15 -0.04 2.15 1.97 2k1pA17 GLN 70 HB3 0.09 0.04 -0.05 -0.04 2.02 2.05 2k1pA17 GLN 70 HG2 -0.04 0.02 -0.55 -0.04 2.40 1.78 2k1pA17 GLN 70 HG3 -0.04 -0.07 -0.32 -0.04 2.39 1.92 2k1pA17 GLN 70 HE21 0.03 0.44 -0.19 -0.04 6.97 7.21 2k1pA17 GLN 70 HE22 0.03 -0.04 -0.07 -0.04 7.69 7.58 2k1pA17 CYS 71 H -0.20 0.55 0.23 -0.55 8.50 8.53 2k1pA17 CYS 71 HA 0.34 0.20 0.52 -0.75 4.58 4.89 2k1pA17 CYS 71 HB2 -0.08 0.02 0.18 -0.04 2.97 3.05 2k1pA17 CYS 71 HB3 -0.08 0.15 0.25 -0.04 2.97 3.24 2k1pA17 LYS 72 H 0.11 0.15 0.20 -0.55 8.42 8.32 2k1pA17 LYS 72 HA 0.07 0.26 0.62 -0.75 4.32 4.51 2k1pA17 LYS 72 HB2 0.07 -0.01 0.11 -0.04 1.87 2.00 2k1pA17 LYS 72 HB3 0.06 0.05 0.06 -0.04 1.79 1.92 2k1pA17 LYS 72 HG2 0.12 0.02 0.01 -0.04 1.46 1.56 2k1pA17 LYS 72 HG3 0.10 0.03 -0.01 -0.04 1.46 1.54 2k1pA17 LYS 72 HD2 0.13 -0.05 -0.17 -0.04 1.69 1.56 2k1pA17 LYS 72 HD3 0.14 0.03 0.01 -0.04 1.68 1.81 2k1pA17 LYS 72 HE2 0.37 -0.02 -0.01 -0.04 2.99 3.29 2k1pA17 LYS 72 HE3 0.17 -0.03 -0.06 -0.04 2.99 3.03 2k1pA17 THR 73 H 0.05 -0.13 -0.02 -0.55 8.28 7.63 2k1pA17 THR 73 HA 0.03 0.29 0.73 -0.75 4.39 4.69 2k1pA17 THR 73 HB 0.02 -0.09 0.10 -0.04 4.32 4.32 2k1pA17 THR 73 HG23 0.02 0.05 0.01 -0.04 1.22 1.26 2k1pA17 CYS 74 H 0.01 -0.07 0.05 -0.55 8.50 7.95 2k1pA17 CYS 74 HA 0.00 0.27 0.54 -0.75 4.58 4.64 2k1pA17 CYS 74 HB2 -0.02 0.11 0.08 -0.04 2.97 3.11 2k1pA17 CYS 74 HB3 -0.01 0.02 0.04 -0.04 2.97 2.98 2k1pA17 SER 75 H 0.01 -0.10 -0.51 -0.55 8.46 7.31 2k1pA17 SER 75 HA 0.01 0.31 0.20 -0.75 4.49 4.26 2k1pA17 SER 75 HB2 -0.00 0.14 0.09 -0.04 3.95 4.13 2k1pA17 SER 75 HB3 0.01 -0.02 0.09 -0.04 3.93 3.97 2k1pA17 ASN 76 H -0.04 -0.17 -0.43 -0.55 8.53 7.34 2k1pA17 ASN 76 HA -0.05 0.25 0.89 -0.75 4.76 5.09 2k1pA17 ASN 76 HB2 -0.05 0.10 0.02 -0.04 2.88 2.92 2k1pA17 ASN 76 HB3 -0.05 -0.07 -0.05 -0.04 2.79 2.58 2k1pA17 ASN 76 HD21 -0.08 -0.14 0.00 -0.04 7.03 6.77 2k1pA17 ASN 76 HD22 -0.12 -0.09 -0.11 -0.04 7.74 7.37 2k1pA17 VAL 77 H -0.08 0.21 0.13 -0.55 8.24 7.95 2k1pA17 VAL 77 HA -0.27 -0.03 0.95 -0.75 4.13 4.02 2k1pA17 VAL 77 HB -0.09 -0.02 -0.06 -0.04 2.12 1.91 2k1pA17 VAL 77 HG13 -0.06 0.00 0.11 -0.04 0.97 0.98 2k1pA17 VAL 77 HG23 -0.13 0.07 -0.25 -0.04 0.95 0.60 2k1pA17 ASN 78 H -0.74 0.27 0.28 -0.55 8.53 7.80 2k1pA17 ASN 78 HA -0.22 0.06 0.41 -0.75 4.76 4.25 2k1pA17 ASN 78 HB2 -1.37 0.12 0.16 -0.04 2.88 1.76 2k1pA17 ASN 78 HB3 -0.33 -0.29 0.32 -0.04 2.79 2.44 2k1pA17 ASN 78 HD21 -0.67 0.15 0.10 -0.04 7.03 6.56 2k1pA17 ASN 78 HD22 -0.15 -0.29 0.19 -0.04 7.74 7.44 2k1pA17 TRP 79 H 0.03 0.02 0.20 -0.55 7.97 7.68 2k1pA17 TRP 79 HA -0.10 0.24 0.68 -0.75 4.62 4.69 2k1pA17 TRP 79 HB2 -0.04 0.04 0.15 -0.04 3.23 3.34 2k1pA17 TRP 79 HB3 0.02 -0.13 0.01 -0.04 3.23 3.10 2k1pA17 TRP 79 HD1 -0.04 0.10 0.10 -0.04 7.22 7.34 2k1pA17 TRP 79 HE1 -0.01 0.07 0.03 -0.04 10.20 10.24 2k1pA17 TRP 79 HE3 0.05 -0.04 -0.15 -0.04 7.59 7.41 2k1pA17 TRP 79 HZ2 0.01 0.04 -0.01 -0.04 7.44 7.44 2k1pA17 TRP 79 HZ3 0.03 0.04 -0.06 -0.04 7.13 7.11 2k1pA17 TRP 79 HH2 0.02 0.03 -0.02 -0.04 7.19 7.17 2k1pA17 ALA 80 H -0.74 0.20 0.12 -0.55 8.40 7.43 2k1pA17 ALA 80 HA -0.13 -0.00 0.22 -0.75 4.34 3.68 2k1pA17 ALA 80 HB3 -0.39 0.02 0.01 -0.04 1.41 1.01 2k1pA17 ARG 81 H -0.02 -0.16 -0.94 -0.55 8.46 6.79 2k1pA17 ARG 81 HA 0.22 0.25 0.52 -0.75 4.34 4.58 2k1pA17 ARG 81 HB2 0.02 -0.00 0.11 -0.04 1.90 1.99 2k1pA17 ARG 81 HB3 -0.11 0.17 -0.23 -0.04 1.80 1.59 2k1pA17 ARG 81 HG2 -0.69 -0.16 -0.22 -0.04 1.67 0.55 2k1pA17 ARG 81 HG3 -0.01 -0.01 -0.11 -0.04 1.67 1.50 2k1pA17 ARG 81 HD2 -0.41 0.04 -0.18 -0.04 3.22 2.62 2k1pA17 ARG 81 HD3 -0.70 -0.02 -0.09 -0.04 3.22 2.36 2k1pA17 ARG 82 H 0.58 0.25 -0.04 -0.55 8.46 8.70 2k1pA17 ARG 82 HA 0.41 0.06 0.57 -0.75 4.34 4.63 2k1pA17 ARG 82 HB2 0.38 -0.01 0.18 -0.04 1.90 2.41 2k1pA17 ARG 82 HB3 0.52 0.27 0.02 -0.04 1.80 2.57 2k1pA17 ARG 82 HG2 0.38 0.04 0.08 -0.04 1.67 2.13 2k1pA17 ARG 82 HG3 0.24 -0.31 0.18 -0.04 1.67 1.75 2k1pA17 ARG 82 HD2 0.06 -0.12 0.08 -0.04 3.22 3.20 2k1pA17 ARG 82 HD3 0.19 0.60 0.13 -0.04 3.22 4.09 2k1pA17 SER 83 H 0.21 0.15 0.21 -0.55 8.46 8.49 2k1pA17 SER 83 HA -0.02 0.15 0.62 -0.75 4.49 4.48 2k1pA17 SER 83 HB2 0.05 0.01 0.01 -0.04 3.95 3.98 2k1pA17 SER 83 HB3 0.01 0.02 0.13 -0.04 3.93 4.05 2k1pA17 GLU 84 H 0.26 0.12 -0.14 -0.55 8.60 8.28 2k1pA17 GLU 84 HA 0.14 0.31 0.49 -0.75 4.29 4.47 2k1pA17 GLU 84 HB2 0.08 0.02 -0.49 -0.04 2.09 1.67 2k1pA17 GLU 84 HB3 0.05 0.05 -0.34 -0.04 1.99 1.71 2k1pA17 GLU 84 HG2 0.12 -0.15 -0.13 -0.04 2.34 2.13 2k1pA17 GLU 84 HG3 0.08 0.14 -0.22 -0.04 2.34 2.30 2k1pA17 CYS 85 H 0.26 0.45 0.02 -0.55 8.50 8.68 2k1pA17 CYS 85 HA 0.09 0.10 0.55 -0.75 4.58 4.57 2k1pA17 CYS 85 HB2 0.16 0.20 0.23 -0.04 2.97 3.52 2k1pA17 CYS 85 HB3 0.08 -0.35 0.25 -0.04 2.97 2.91 2k1pA17 ASN 86 H -0.01 0.14 0.24 -0.55 8.53 8.35 2k1pA17 ASN 86 HA 0.01 0.22 0.63 -0.75 4.76 4.87 2k1pA17 ASN 86 HB2 -0.03 0.04 0.13 -0.04 2.88 2.99 2k1pA17 ASN 86 HB3 -0.04 -0.07 0.17 -0.04 2.79 2.81 2k1pA17 ASN 86 HD21 -0.04 0.01 0.08 -0.04 7.03 7.03 2k1pA17 ASN 86 HD22 -0.04 0.03 0.01 -0.04 7.74 7.70 2k1pA17 MET 87 H -0.01 -0.18 -0.10 -0.55 8.47 7.63 2k1pA17 MET 87 HA -0.01 0.29 0.60 -0.75 4.52 4.66 2k1pA17 MET 87 HB2 -0.01 -0.15 0.11 -0.04 2.15 2.06 2k1pA17 MET 87 HB3 -0.01 0.12 0.01 -0.04 2.03 2.11 2k1pA17 MET 87 HG2 -0.03 -0.02 -0.17 -0.04 2.63 2.36 2k1pA17 MET 87 HG3 -0.04 -0.06 0.03 -0.04 2.56 2.44 2k1pA17 MET 87 HE3 -0.03 0.01 -0.05 -0.04 2.10 1.99 2k1pA17 CYS 88 H 0.02 -0.15 0.08 -0.55 8.50 7.90 2k1pA17 CYS 88 HA 0.02 0.29 0.62 -0.75 4.58 4.76 2k1pA17 CYS 88 HB2 0.04 -0.18 0.08 -0.04 2.97 2.87 2k1pA17 CYS 88 HB3 0.03 0.15 0.08 -0.04 2.97 3.19 2k1pA17 ASN 89 H 0.05 -0.18 -0.27 -0.55 8.53 7.57 2k1pA17 ASN 89 HA 0.06 0.34 0.20 -0.75 4.76 4.61 2k1pA17 ASN 89 HB2 0.02 0.03 -0.37 -0.04 2.88 2.52 2k1pA17 ASN 89 HB3 0.03 0.09 0.24 -0.04 2.79 3.11 2k1pA17 ASN 89 HD21 0.03 -0.02 0.14 -0.04 7.03 7.14 2k1pA17 ASN 89 HD22 0.03 -0.02 -0.02 -0.04 7.74 7.69 2k1pA17 THR 90 H 0.08 -0.18 -0.16 -0.55 8.28 7.48 2k1pA17 THR 90 HA 0.04 0.27 0.57 -0.75 4.39 4.51 2k1pA17 THR 90 HB 0.11 0.00 0.02 -0.04 4.32 4.42 2k1pA17 THR 90 HG23 0.03 0.05 0.01 -0.04 1.22 1.27 2k1pA17 PRO 91 HA -0.04 0.20 0.65 -0.51 4.44 4.75 2k1pA17 PRO 91 HB2 -0.04 -0.10 0.08 -0.04 2.28 2.17 2k1pA17 PRO 91 HB3 -0.03 0.07 0.12 -0.04 2.02 2.14 2k1pA17 PRO 91 HG2 -0.01 0.03 0.13 -0.04 2.03 2.15 2k1pA17 PRO 91 HG3 0.00 0.09 0.13 -0.04 2.03 2.21 2k1pA17 PRO 91 HD2 0.00 0.06 0.27 -0.04 3.68 3.97 2k1pA17 PRO 91 HD3 0.02 0.44 0.42 -0.04 3.65 4.48 2k1pA17 LYS 92 H -0.25 0.79 0.23 -0.55 8.42 8.63 2k1pA17 LYS 92 HA -1.47 -0.01 0.14 -0.75 4.32 2.23 2k1pA17 LYS 92 HB2 -0.41 0.08 0.15 -0.04 1.87 1.65 2k1pA17 LYS 92 HB3 -0.38 -0.07 0.03 -0.04 1.79 1.33 2k1pA17 LYS 92 HG2 -2.25 -0.06 -0.05 -0.04 1.46 -0.95 2k1pA17 LYS 92 HG3 -0.84 0.15 -0.00 -0.04 1.46 0.73 2k1pA17 LYS 92 HD2 -0.28 -0.02 -0.05 -0.04 1.69 1.30 2k1pA17 LYS 92 HD3 -0.27 -0.02 -0.15 -0.04 1.68 1.20 2k1pA17 LYS 92 HE2 -0.11 0.00 -0.08 -0.04 2.99 2.76 2k1pA17 LYS 92 HE3 -1.02 -0.05 -0.10 -0.04 2.99 1.78 2k1pA17 TYR 93 H -0.16 0.07 -0.21 -0.55 8.29 7.44 2k1pA17 TYR 93 HA -0.10 0.19 0.67 -0.75 4.56 4.57 2k1pA17 TYR 93 HB2 -0.15 -0.03 0.03 -0.04 3.06 2.87 2k1pA17 TYR 93 HB3 -0.08 -0.04 0.18 -0.04 2.98 3.00 2k1pA17 TYR 93 HD2 -0.12 -0.05 -0.07 -0.04 7.15 6.87 2k1pA17 TYR 93 HE2 -0.01 -0.02 -0.02 -0.04 6.85 6.76 2k1pA17 ALA 94 H -0.05 0.61 -0.09 -0.55 8.40 8.32 2k1pA17 ALA 94 HA 0.01 0.06 0.62 -0.75 4.34 4.28 2k1pA17 ALA 94 HB3 -0.01 -0.00 0.15 -0.04 1.41 1.51 2k1pA17 LYS 95 H 0.04 0.41 0.02 -0.55 8.42 8.33 2k1pA17 LYS 95 HA 0.04 0.15 0.37 -0.75 4.32 4.12 2k1pA17 LYS 95 HB2 0.02 0.05 0.08 -0.04 1.87 1.98 2k1pA17 LYS 95 HB3 0.02 0.00 0.05 -0.04 1.79 1.82 2k1pA17 LYS 95 HG2 0.09 -0.02 -0.16 -0.04 1.46 1.33 2k1pA17 LYS 95 HG3 0.04 0.03 -0.03 -0.04 1.46 1.46 2k1pA17 LYS 95 HD2 0.02 -0.00 -0.01 -0.04 1.69 1.66 2k1pA17 LYS 95 HD3 0.02 -0.01 0.01 -0.04 1.68 1.66 2k1pA17 LYS 95 HE2 0.07 0.00 -0.06 -0.04 2.99 2.97 2k1pA17 LYS 95 HE3 0.05 -0.00 -0.02 -0.04 2.99 2.98