============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. TRP 24 1.040 43.596 167.385 46.995 -99.200 -91.000 TRP6 24 1.020 43.845 165.687 45.343 -99.200 -91.000 HIS 34 0.900 47.988 152.792 56.073 -99.200 -91.000 HIS 38 0.900 59.294 162.158 65.835 -99.200 -91.000 TRP 39 1.040 62.640 164.452 64.838 -99.200 -91.000 TRP6 39 1.020 63.936 164.600 66.831 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3i5621 GLY 1 HA2 -0.00 -0.09 0.20 -0.51 4.01 3.61 3i5621 GLY 1 HA3 -0.00 -0.02 0.09 -0.51 4.01 3.57 3i5621 LYS 2 H -0.00 0.11 0.07 -0.55 8.42 8.04 3i5621 LYS 2 HA -0.00 0.14 0.74 -0.75 4.32 4.44 3i5621 LYS 2 HB2 -0.00 -0.04 0.15 -0.04 1.87 1.93 3i5621 LYS 2 HB3 -0.00 0.03 0.01 -0.04 1.79 1.79 3i5621 LYS 2 HG2 -0.00 -0.02 -0.01 -0.04 1.46 1.38 3i5621 LYS 2 HG3 -0.00 -0.01 0.02 -0.04 1.46 1.42 3i5621 LYS 2 HD2 -0.00 -0.02 -0.01 -0.04 1.69 1.62 3i5621 LYS 2 HD3 -0.01 0.07 -0.07 -0.04 1.68 1.63 3i5621 LYS 2 HE2 -0.00 -0.03 -0.02 -0.04 2.99 2.90 3i5621 LYS 2 HE3 -0.00 -0.00 -0.03 -0.04 2.99 2.91 3i5621 LYS 3 H -0.00 0.20 0.16 -0.55 8.42 8.23 3i5621 LYS 3 HA -0.00 0.10 0.73 -0.75 4.32 4.39 3i5621 LYS 3 HB2 -0.00 -0.09 0.03 -0.04 1.87 1.77 3i5621 LYS 3 HB3 -0.00 0.08 -0.02 -0.04 1.79 1.81 3i5621 LYS 3 HG2 -0.01 0.03 0.09 -0.04 1.46 1.53 3i5621 LYS 3 HG3 -0.00 -0.00 -0.14 -0.04 1.46 1.27 3i5621 LYS 3 HD2 -0.01 -0.01 -0.03 -0.04 1.69 1.60 3i5621 LYS 3 HD3 -0.00 -0.05 -0.10 -0.04 1.68 1.49 3i5621 LYS 3 HE2 -0.01 0.00 -0.02 -0.04 2.99 2.92 3i5621 LYS 3 HE3 -0.01 0.03 -0.03 -0.04 2.99 2.95 3i5621 SER 4 H -0.00 0.05 0.18 -0.55 8.46 8.14 3i5621 SER 4 HA -0.00 0.26 0.72 -0.75 4.49 4.72 3i5621 SER 4 HB2 0.00 -0.02 0.20 -0.04 3.95 4.08 3i5621 SER 4 HB3 0.00 0.15 0.11 -0.04 3.93 4.15 3i5621 LYS 5 H -0.00 0.21 0.17 -0.55 8.42 8.25 3i5621 LYS 5 HA -0.00 0.16 0.40 -0.75 4.32 4.13 3i5621 LYS 5 HB2 -0.00 0.06 0.15 -0.04 1.87 2.04 3i5621 LYS 5 HB3 0.00 -0.01 0.12 -0.04 1.79 1.86 3i5621 LYS 5 HG2 0.00 -0.01 -0.02 -0.04 1.46 1.38 3i5621 LYS 5 HG3 -0.00 0.05 0.05 -0.04 1.46 1.52 3i5621 LYS 5 HD2 0.00 0.02 0.02 -0.04 1.69 1.69 3i5621 LYS 5 HD3 0.00 -0.01 -0.02 -0.04 1.68 1.61 3i5621 LYS 5 HE2 0.00 -0.00 -0.02 -0.04 2.99 2.93 3i5621 LYS 5 HE3 0.00 0.02 0.00 -0.04 2.99 2.97 3i5621 ALA 6 H 0.00 0.08 -0.07 -0.55 8.40 7.86 3i5621 ALA 6 HA 0.00 0.15 0.46 -0.75 4.34 4.20 3i5621 ALA 6 HB3 0.00 0.03 0.07 -0.04 1.41 1.47 3i5621 THR 7 H 0.00 0.03 -0.22 -0.55 8.28 7.54 3i5621 THR 7 HA 0.00 0.10 0.36 -0.75 4.39 4.10 3i5621 THR 7 HB 0.00 0.07 0.13 -0.04 4.32 4.48 3i5621 THR 7 HG23 0.00 0.04 -0.03 -0.04 1.22 1.18 3i5621 LYS 8 H 0.00 0.38 -0.31 -0.55 8.42 7.93 3i5621 LYS 8 HA -0.00 0.05 0.35 -0.75 4.32 3.97 3i5621 LYS 8 HB2 -0.00 0.11 0.04 -0.04 1.87 1.98 3i5621 LYS 8 HB3 -0.00 0.10 0.08 -0.04 1.79 1.93 3i5621 LYS 8 HG2 -0.00 -0.01 -0.05 -0.04 1.46 1.36 3i5621 LYS 8 HG3 -0.01 -0.01 0.03 -0.04 1.46 1.44 3i5621 LYS 8 HD2 -0.01 0.01 -0.05 -0.04 1.69 1.61 3i5621 LYS 8 HD3 -0.00 -0.01 -0.03 -0.04 1.68 1.59 3i5621 LYS 8 HE2 -0.01 -0.00 -0.02 -0.04 2.99 2.92 3i5621 LYS 8 HE3 -0.01 0.01 -0.01 -0.04 2.99 2.93 3i5621 LYS 9 H 0.00 0.30 -0.29 -0.55 8.42 7.87 3i5621 LYS 9 HA 0.00 0.06 0.42 -0.75 4.32 4.05 3i5621 LYS 9 HB2 0.00 0.10 0.21 -0.04 1.87 2.14 3i5621 LYS 9 HB3 0.00 -0.02 0.05 -0.04 1.79 1.78 3i5621 LYS 9 HG2 0.00 -0.02 0.04 -0.04 1.46 1.45 3i5621 LYS 9 HG3 0.00 0.11 0.08 -0.04 1.46 1.61 3i5621 LYS 9 HD2 0.00 -0.03 -0.03 -0.04 1.69 1.59 3i5621 LYS 9 HD3 0.00 -0.06 -0.01 -0.04 1.68 1.58 3i5621 LYS 9 HE2 0.00 0.01 0.00 -0.04 2.99 2.97 3i5621 LYS 9 HE3 0.00 0.01 0.00 -0.04 2.99 2.96 3i5621 ARG 10 H 0.00 0.38 -0.19 -0.55 8.46 8.10 3i5621 ARG 10 HA 0.01 0.04 0.38 -0.75 4.34 4.02 3i5621 ARG 10 HB2 0.01 0.12 0.18 -0.04 1.90 2.16 3i5621 ARG 10 HB3 0.01 -0.02 -0.01 -0.04 1.80 1.74 3i5621 ARG 10 HG2 0.01 -0.02 0.02 -0.04 1.67 1.64 3i5621 ARG 10 HG3 0.01 0.14 0.06 -0.04 1.67 1.83 3i5621 ARG 10 HD2 0.01 -0.00 -0.03 -0.04 3.22 3.15 3i5621 ARG 10 HD3 0.01 -0.00 -0.02 -0.04 3.22 3.16 3i5621 LEU 11 H 0.00 0.55 -0.04 -0.55 8.37 8.34 3i5621 LEU 11 HA 0.01 0.04 0.42 -0.75 4.35 4.06 3i5621 LEU 11 HB2 0.00 0.07 0.15 -0.04 1.64 1.81 3i5621 LEU 11 HB3 0.00 -0.01 0.03 -0.04 1.64 1.62 3i5621 LEU 11 HG 0.01 0.07 0.05 -0.04 1.64 1.72 3i5621 LEU 11 HD13 -0.00 -0.01 -0.04 -0.04 0.93 0.84 3i5621 LEU 11 HD23 0.01 0.00 0.01 -0.04 0.89 0.87 3i5621 ALA 12 H 0.00 0.37 -0.39 -0.55 8.40 7.84 3i5621 ALA 12 HA 0.00 0.01 0.31 -0.75 4.34 3.91 3i5621 ALA 12 HB3 0.00 0.06 0.13 -0.04 1.41 1.56 3i5621 LYS 13 H 0.01 0.36 -0.23 -0.55 8.42 8.00 3i5621 LYS 13 HA 0.01 0.04 0.49 -0.75 4.32 4.11 3i5621 LYS 13 HB2 0.01 0.03 0.14 -0.04 1.87 2.01 3i5621 LYS 13 HB3 0.01 0.12 0.20 -0.04 1.79 2.08 3i5621 LYS 13 HG2 0.01 -0.00 -0.12 -0.04 1.46 1.30 3i5621 LYS 13 HG3 0.01 -0.03 0.06 -0.04 1.46 1.46 3i5621 LYS 13 HD2 0.01 -0.02 0.01 -0.04 1.69 1.64 3i5621 LYS 13 HD3 0.01 -0.00 0.01 -0.04 1.68 1.65 3i5621 LYS 13 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.93 3i5621 LYS 13 HE3 0.01 0.01 -0.03 -0.04 2.99 2.94 3i5621 LEU 14 H 0.01 0.51 -0.07 -0.55 8.37 8.27 3i5621 LEU 14 HA 0.02 0.01 0.33 -0.75 4.35 3.96 3i5621 LEU 14 HB2 0.02 0.11 0.18 -0.04 1.64 1.90 3i5621 LEU 14 HB3 0.02 -0.01 0.03 -0.04 1.64 1.64 3i5621 LEU 14 HG 0.01 0.07 0.07 -0.04 1.64 1.75 3i5621 LEU 14 HD13 0.02 -0.03 -0.01 -0.04 0.93 0.86 3i5621 LEU 14 HD23 0.02 -0.01 0.01 -0.04 0.89 0.87 3i5621 ASP 15 H 0.01 0.38 -0.34 -0.55 8.40 7.90 3i5621 ASP 15 HA 0.03 0.06 0.43 -0.75 4.63 4.38 3i5621 ASP 15 HB2 0.01 0.02 0.07 -0.04 2.71 2.77 3i5621 ASP 15 HB3 0.01 0.12 0.10 -0.04 2.70 2.88 3i5621 ASN 16 H 0.01 0.35 -0.21 -0.55 8.53 8.13 3i5621 ASN 16 HA 0.01 0.04 0.48 -0.75 4.76 4.54 3i5621 ASN 16 HB2 0.01 0.06 0.17 -0.04 2.88 3.08 3i5621 ASN 16 HB3 0.01 0.08 0.16 -0.04 2.79 3.00 3i5621 ASN 16 HD21 0.02 -0.05 0.00 -0.04 7.03 6.96 3i5621 ASN 16 HD22 0.01 0.00 -0.00 -0.04 7.74 7.71 3i5621 GLN 17 H 0.01 0.45 -0.12 -0.55 8.47 8.26 3i5621 GLN 17 HA 0.01 0.00 0.39 -0.75 4.36 4.00 3i5621 GLN 17 HB2 0.01 0.13 0.10 -0.04 2.15 2.35 3i5621 GLN 17 HB3 0.01 -0.03 0.06 -0.04 2.02 2.02 3i5621 GLN 17 HG2 0.01 -0.05 0.02 -0.04 2.40 2.34 3i5621 GLN 17 HG3 0.01 0.18 -0.03 -0.04 2.39 2.51 3i5621 GLN 17 HE21 0.01 -0.04 -0.01 -0.04 6.97 6.89 3i5621 GLN 17 HE22 0.01 0.00 0.02 -0.04 7.69 7.68 3i5621 ASN 18 H 0.02 0.21 -0.69 -0.55 8.53 7.52 3i5621 ASN 18 HA 0.02 0.05 0.47 -0.75 4.76 4.55 3i5621 ASN 18 HB2 0.03 0.15 0.18 -0.04 2.88 3.20 3i5621 ASN 18 HB3 0.04 0.10 0.14 -0.04 2.79 3.03 3i5621 ASN 18 HD21 0.11 0.05 0.18 -0.04 7.03 7.33 3i5621 ASN 18 HD22 0.08 -0.07 0.11 -0.04 7.74 7.82 3i5621 SER 19 H 0.00 0.27 -0.63 -0.55 8.46 7.56 3i5621 SER 19 HA 0.01 0.05 0.77 -0.75 4.49 4.57 3i5621 SER 19 HB2 -0.00 -0.11 0.12 -0.04 3.95 3.92 3i5621 SER 19 HB3 0.01 -0.01 0.07 -0.04 3.93 3.95 3i5621 ARG 20 H -0.02 0.03 0.11 -0.55 8.46 8.04 3i5621 ARG 20 HA -0.05 0.10 0.51 -0.75 4.34 4.15 3i5621 ARG 20 HB2 -0.02 -0.00 0.09 -0.04 1.90 1.93 3i5621 ARG 20 HB3 -0.04 -0.02 -0.07 -0.04 1.80 1.63 3i5621 ARG 20 HG2 -0.07 -0.18 0.15 -0.04 1.67 1.53 3i5621 ARG 20 HG3 -0.05 -0.00 0.07 -0.04 1.67 1.65 3i5621 ARG 20 HD2 -0.03 -0.03 0.01 -0.04 3.22 3.13 3i5621 ARG 20 HD3 -0.04 0.02 -0.04 -0.04 3.22 3.12 3i5621 VAL 21 H -0.09 0.10 0.10 -0.55 8.24 7.80 3i5621 VAL 21 HA -0.15 0.11 0.49 -0.75 4.13 3.82 3i5621 VAL 21 HB -0.13 -0.01 0.07 -0.04 2.12 2.01 3i5621 VAL 21 HG13 -0.19 0.01 -0.08 -0.04 0.97 0.67 3i5621 VAL 21 HG23 -0.12 0.02 -0.07 -0.04 0.95 0.74 3i5621 PRO 22 HA -0.12 0.06 0.41 -0.51 4.44 4.28 3i5621 PRO 22 HB2 -0.60 -0.14 0.04 -0.04 2.28 1.54 3i5621 PRO 22 HB3 -0.10 0.10 0.13 -0.04 2.02 2.11 3i5621 PRO 22 HG2 -0.97 -0.09 0.09 -0.04 2.03 1.03 3i5621 PRO 22 HG3 -0.35 0.09 0.09 -0.04 2.03 1.82 3i5621 PRO 22 HD2 -0.28 0.08 0.26 -0.04 3.68 3.70 3i5621 PRO 22 HD3 -0.16 0.33 0.24 -0.04 3.65 4.02 3i5621 ALA 23 H -0.03 0.17 0.16 -0.55 8.40 8.15 3i5621 ALA 23 HA -0.03 0.13 0.40 -0.75 4.34 4.08 3i5621 ALA 23 HB3 0.07 0.02 0.11 -0.04 1.41 1.57 3i5621 TRP 24 H 0.09 0.08 -0.25 -0.55 7.97 7.35 3i5621 TRP 24 HA -0.00 0.11 0.43 -0.75 4.62 4.41 3i5621 TRP 24 HB2 0.00 0.04 0.04 -0.04 3.23 3.27 3i5621 TRP 24 HB3 0.00 0.02 0.05 -0.04 3.23 3.26 3i5621 TRP 24 HD1 0.00 -0.03 0.01 -0.04 7.22 7.16 3i5621 TRP 24 HE1 0.00 0.04 0.01 -0.04 10.20 10.20 3i5621 TRP 24 HE3 0.00 -0.03 -0.29 -0.04 7.59 7.23 3i5621 TRP 24 HZ2 0.00 0.02 -0.01 -0.04 7.44 7.42 3i5621 TRP 24 HZ3 0.00 0.03 -0.05 -0.04 7.13 7.06 3i5621 TRP 24 HH2 0.00 0.02 -0.02 -0.04 7.19 7.16 3i5621 VAL 25 H -0.65 0.37 -0.21 -0.55 8.24 7.20 3i5621 VAL 25 HA -0.16 0.06 0.46 -0.75 4.13 3.74 3i5621 VAL 25 HB -0.42 0.16 0.02 -0.04 2.12 1.84 3i5621 VAL 25 HG13 -0.19 0.01 -0.06 -0.04 0.97 0.69 3i5621 VAL 25 HG23 -1.21 -0.02 0.01 -0.04 0.95 -0.30 3i5621 MET 26 H -0.12 0.31 -0.30 -0.55 8.47 7.81 3i5621 MET 26 HA -0.05 0.06 0.19 -0.75 4.52 3.96 3i5621 MET 26 HB2 -0.02 0.20 0.08 -0.04 2.15 2.37 3i5621 MET 26 HB3 -0.02 -0.04 0.00 -0.04 2.03 1.93 3i5621 MET 26 HG2 -0.11 0.09 -0.07 -0.04 2.63 2.50 3i5621 MET 26 HG3 -0.05 -0.03 -0.02 -0.04 2.56 2.41 3i5621 MET 26 HE3 -0.04 -0.01 -0.01 -0.04 2.10 2.01 3i5621 LEU 27 H 0.05 0.20 -0.34 -0.55 8.37 7.73 3i5621 LEU 27 HA 0.03 0.10 0.59 -0.75 4.35 4.31 3i5621 LEU 27 HB2 0.11 0.09 0.11 -0.04 1.64 1.91 3i5621 LEU 27 HB3 0.06 -0.00 0.04 -0.04 1.64 1.70 3i5621 LEU 27 HG 0.06 0.10 0.03 -0.04 1.64 1.79 3i5621 LEU 27 HD13 0.08 -0.02 -0.02 -0.04 0.93 0.93 3i5621 LEU 27 HD23 0.03 -0.00 -0.03 -0.04 0.89 0.85 3i5621 LYS 28 H 0.10 0.40 -0.06 -0.55 8.42 8.31 3i5621 LYS 28 HA 0.09 0.03 0.43 -0.75 4.32 4.11 3i5621 LYS 28 HB2 0.26 0.03 0.14 -0.04 1.87 2.25 3i5621 LYS 28 HB3 0.13 0.05 0.15 -0.04 1.79 2.08 3i5621 LYS 28 HG2 0.10 0.03 -0.04 -0.04 1.46 1.51 3i5621 LYS 28 HG3 0.13 -0.03 0.07 -0.04 1.46 1.58 3i5621 LYS 28 HD2 0.40 -0.04 -0.02 -0.04 1.69 1.99 3i5621 LYS 28 HD3 0.27 -0.00 -0.02 -0.04 1.68 1.89 3i5621 LYS 28 HE2 0.12 0.02 -0.02 -0.04 2.99 3.07 3i5621 LYS 28 HE3 0.12 -0.01 -0.00 -0.04 2.99 3.06 3i5621 THR 29 H 0.02 0.36 -0.27 -0.55 8.28 7.84 3i5621 THR 29 HA 0.02 0.15 0.76 -0.75 4.39 4.57 3i5621 THR 29 HB -0.00 0.06 0.07 -0.04 4.32 4.40 3i5621 THR 29 HG23 -0.01 -0.02 -0.04 -0.04 1.22 1.10 3i5621 ASP 30 H 0.02 0.12 -0.46 -0.55 8.40 7.53 3i5621 ASP 30 HA 0.01 0.01 0.33 -0.75 4.63 4.23 3i5621 ASP 30 HB2 0.01 0.16 -0.06 -0.04 2.71 2.78 3i5621 ASP 30 HB3 0.01 -0.08 0.22 -0.04 2.70 2.80 3i5621 ARG 31 H -0.00 0.29 -0.16 -0.55 8.46 8.03 3i5621 ARG 31 HA -0.02 -0.01 0.15 -0.75 4.34 3.72 3i5621 ARG 31 HB2 -0.00 0.17 0.12 -0.04 1.90 2.15 3i5621 ARG 31 HB3 -0.01 -0.03 0.10 -0.04 1.80 1.82 3i5621 ARG 31 HG2 -0.01 -0.04 -0.02 -0.04 1.67 1.55 3i5621 ARG 31 HG3 -0.00 0.01 -0.25 -0.04 1.67 1.38 3i5621 ARG 31 HD2 -0.00 0.04 -0.05 -0.04 3.22 3.17 3i5621 ARG 31 HD3 -0.01 -0.03 -0.02 -0.04 3.22 3.12 3i5621 ARG 35 HA -0.15 -0.09 0.23 -0.75 4.34 3.58 3i5621 ARG 35 HB2 -0.12 -0.00 0.04 -0.04 1.90 1.79 3i5621 ARG 35 HB3 -0.40 -0.01 -0.11 -0.04 1.80 1.24 3i5621 ARG 35 HG2 -0.07 0.00 -0.00 -0.04 1.67 1.56 3i5621 ARG 35 HG3 -0.05 -0.01 0.03 -0.04 1.67 1.60 3i5621 ARG 35 HD2 0.04 0.00 -0.04 -0.04 3.22 3.18 3i5621 ARG 35 HD3 0.12 0.00 -0.06 -0.04 3.22 3.24 3i5621 ASN 36 H -0.17 0.14 0.10 -0.55 8.53 8.05 3i5621 ASN 36 HA -0.20 0.12 0.80 -0.75 4.76 4.73 3i5621 ASN 36 HB2 -0.10 -0.05 0.09 -0.04 2.88 2.79 3i5621 ASN 36 HB3 -0.08 -0.02 0.15 -0.04 2.79 2.79 3i5621 ASN 36 HD21 -0.02 0.28 -0.08 -0.04 7.03 7.17 3i5621 ASN 36 HD22 -0.03 -0.06 -0.18 -0.04 7.74 7.43 3i5621 HIS 37 H -0.17 0.23 0.13 -0.55 8.41 8.06 3i5621 HIS 37 HA -0.01 0.15 0.58 -0.75 4.63 4.60 3i5621 HIS 37 HB2 -0.01 0.01 0.06 -0.04 3.26 3.28 3i5621 HIS 37 HB3 -0.01 0.01 0.11 -0.04 3.20 3.27 3i5621 HIS 37 HD2 -0.01 -0.01 -0.09 -0.04 6.97 6.82 3i5621 HIS 37 HE1 -0.02 0.02 -0.01 -0.04 7.75 7.70 3i5621 LYS 38 H 0.01 0.07 -0.25 -0.55 8.42 7.69 3i5621 LYS 38 HA 0.03 0.22 0.74 -0.75 4.32 4.56 3i5621 LYS 38 HB2 0.02 0.02 0.06 -0.04 1.87 1.93 3i5621 LYS 38 HB3 0.02 0.02 0.12 -0.04 1.79 1.91 3i5621 LYS 38 HG2 0.03 0.05 -0.06 -0.04 1.46 1.44 3i5621 LYS 38 HG3 0.05 -0.09 -0.22 -0.04 1.46 1.16 3i5621 LYS 38 HD2 0.02 0.01 -0.01 -0.04 1.69 1.67 3i5621 LYS 38 HD3 0.02 0.00 -0.01 -0.04 1.68 1.65 3i5621 LYS 38 HE2 0.02 0.01 -0.03 -0.04 2.99 2.94 3i5621 LYS 38 HE3 0.03 -0.01 -0.04 -0.04 2.99 2.93 3i5621 ARG 39 H 0.01 0.17 -0.47 -0.55 8.46 7.62 3i5621 ARG 39 HA 0.01 0.09 0.42 -0.75 4.34 4.11 3i5621 ARG 39 HB2 -0.00 0.01 0.07 -0.04 1.90 1.94 3i5621 ARG 39 HB3 0.01 -0.04 -0.08 -0.04 1.80 1.65 3i5621 ARG 39 HG2 -0.01 0.07 -0.07 -0.04 1.67 1.62 3i5621 ARG 39 HG3 -0.03 0.12 -0.00 -0.04 1.67 1.71 3i5621 ARG 39 HD2 -0.03 -0.00 0.02 -0.04 3.22 3.17 3i5621 ARG 39 HD3 -0.01 -0.02 -0.03 -0.04 3.22 3.12 3i5621 ARG 40 H 0.04 0.26 0.18 -0.55 8.46 8.39 3i5621 ARG 40 HA 0.04 0.07 0.82 -0.75 4.34 4.51 3i5621 ARG 40 HB2 0.03 0.06 -0.19 -0.04 1.90 1.76 3i5621 ARG 40 HB3 0.04 0.04 0.06 -0.04 1.80 1.90 3i5621 ARG 40 HG2 0.05 0.06 -0.45 -0.04 1.67 1.28 3i5621 ARG 40 HG3 0.03 -0.03 -0.18 -0.04 1.67 1.45 3i5621 ARG 40 HD2 0.03 -0.04 -0.25 -0.04 3.22 2.92 3i5621 ARG 40 HD3 0.03 0.00 -0.11 -0.04 3.22 3.09 3i5621 HIS 41 H 0.08 0.12 0.12 -0.55 8.41 8.19 3i5621 HIS 41 HA 0.00 0.21 0.80 -0.75 4.63 4.89 3i5621 HIS 41 HB2 -0.10 0.11 0.04 -0.04 3.26 3.26 3i5621 HIS 41 HB3 -0.18 -0.17 0.11 -0.04 3.20 2.92 3i5621 HIS 41 HD2 -0.02 0.12 0.08 -0.04 6.97 7.11 3i5621 HIS 41 HE1 -0.75 0.06 0.04 -0.04 7.75 7.07 3i5621 TRP 42 H -0.55 0.14 0.15 -0.55 7.97 7.16 3i5621 TRP 42 HA -0.10 0.17 0.43 -0.75 4.62 4.36 3i5621 TRP 42 HB2 -0.12 0.05 0.04 -0.04 3.23 3.16 3i5621 TRP 42 HB3 -0.15 0.03 0.09 -0.04 3.23 3.16 3i5621 TRP 42 HD1 -0.32 0.05 0.11 -0.04 7.22 7.01 3i5621 TRP 42 HE1 -0.07 0.02 0.04 -0.04 10.20 10.15 3i5621 TRP 42 HE3 -0.08 0.07 -0.24 -0.04 7.59 7.29 3i5621 TRP 42 HZ2 0.04 0.00 0.01 -0.04 7.44 7.45 3i5621 TRP 42 HZ3 -0.02 0.02 -0.04 -0.04 7.13 7.05 3i5621 TRP 42 HH2 0.01 0.01 -0.01 -0.04 7.19 7.16 3i5621 ARG 43 H -1.30 -0.11 -0.11 -0.55 8.46 6.40 3i5621 ARG 43 HA -0.19 0.21 0.68 -0.75 4.34 4.29 3i5621 ARG 43 HB2 -1.88 -0.06 0.08 -0.04 1.90 -0.00 3i5621 ARG 43 HB3 -0.45 -0.05 0.06 -0.04 1.80 1.32 3i5621 ARG 43 HG2 -0.19 0.04 -0.06 -0.04 1.67 1.42 3i5621 ARG 43 HG3 -0.24 0.02 0.01 -0.04 1.67 1.43 3i5621 ARG 43 HD2 -0.58 -0.03 0.00 -0.04 3.22 2.56 3i5621 ARG 43 HD3 -0.21 -0.00 -0.03 -0.04 3.22 2.94 3i5621 ARG 44 H -0.03 -0.10 -0.01 -0.55 8.46 7.76 3i5621 ARG 44 HA -0.07 0.10 0.42 -0.75 4.34 4.05 3i5621 ARG 44 HB2 -0.03 -0.11 0.12 -0.04 1.90 1.84 3i5621 ARG 44 HB3 -0.05 0.06 -0.02 -0.04 1.80 1.75 3i5621 ARG 44 HG2 -0.13 -0.07 0.02 -0.04 1.67 1.46 3i5621 ARG 44 HG3 -0.14 0.01 0.02 -0.04 1.67 1.53 3i5621 ARG 44 HD2 -0.06 0.03 0.02 -0.04 3.22 3.17 3i5621 ARG 44 HD3 -0.07 0.05 -0.00 -0.04 3.22 3.15 3i5621 ASN 45 H -0.01 0.08 -0.10 -0.55 8.53 7.96 3i5621 ASN 45 HA -0.00 0.14 0.75 -0.75 4.76 4.89 3i5621 ASN 45 HB2 0.02 0.05 0.09 -0.04 2.88 3.00 3i5621 ASN 45 HB3 0.02 0.06 0.04 -0.04 2.79 2.86 3i5621 ASN 45 HD21 0.00 0.02 -0.01 -0.04 7.03 7.00 3i5621 ASN 45 HD22 0.00 0.03 0.04 -0.04 7.74 7.77 3i5621 ASP 46 H 0.01 0.16 0.14 -0.55 8.40 8.16 3i5621 ASP 46 HA 0.02 0.18 0.83 -0.75 4.63 4.91 3i5621 ASP 46 HB2 0.01 0.00 -0.06 -0.04 2.71 2.62 3i5621 ASP 46 HB3 0.01 -0.05 0.07 -0.04 2.70 2.68 3i5621 THR 47 H 0.03 0.14 0.10 -0.55 8.28 8.00 3i5621 THR 47 HA 0.02 0.11 0.67 -0.75 4.39 4.43 3i5621 THR 47 HB 0.02 -0.11 0.14 -0.04 4.32 4.33 3i5621 THR 47 HG23 0.04 0.01 -0.06 -0.04 1.22 1.17 3i5621 ASP 48 H 0.01 0.04 0.11 -0.55 8.40 8.01 3i5621 ASP 48 HA 0.01 0.18 0.61 -0.75 4.63 4.68 3i5621 ASP 48 HB2 0.01 -0.01 0.09 -0.04 2.71 2.76 3i5621 ASP 48 HB3 0.01 -0.08 0.09 -0.04 2.70 2.69 3i5621 GLU 49 H 0.01 0.05 0.04 -0.55 8.60 8.16 3i5621 GLU 49 HA 0.01 0.03 0.17 -0.75 4.29 3.75 3i5621 GLU 49 HB2 0.01 0.27 0.11 -0.04 2.09 2.43 3i5621 GLU 49 HB3 0.01 -0.01 0.07 -0.04 1.99 2.01 3i5621 GLU 49 HG2 0.01 -0.00 -0.03 -0.04 2.34 2.27 3i5621 GLU 49 HG3 0.01 -0.06 -0.20 -0.04 2.34 2.05