============================================================================= 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 5 1.040 308.369 90.209 54.659 -99.200 -91.000 TRP6 5 1.020 310.401 91.401 54.581 -99.200 -91.000 HIS 16 0.900 320.594 95.480 58.761 -99.200 -91.000 PHE 18 1.000 329.559 92.949 53.033 -99.200 -91.000 TRP 40 1.040 326.442 80.103 60.147 -99.200 -91.000 TRP6 40 1.020 325.023 79.140 58.515 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2hgj61 MET 1 HA 0.01 0.01 0.11 -0.75 4.52 3.90 2hgj61 MET 1 HB2 0.01 0.01 0.05 -0.04 2.15 2.19 2hgj61 MET 1 HB3 0.02 -0.05 0.03 -0.04 2.03 1.99 2hgj61 MET 1 HG2 0.01 0.02 0.03 -0.04 2.63 2.64 2hgj61 MET 1 HG3 0.02 -0.00 0.05 -0.04 2.56 2.59 2hgj61 MET 1 HE3 0.01 -0.00 0.00 -0.04 2.10 2.07 2hgj61 LYS 2 H 0.01 0.21 0.06 -0.55 8.42 8.14 2hgj61 LYS 2 HA 0.02 -0.01 0.26 -0.75 4.32 3.84 2hgj61 LYS 2 HB2 0.01 0.03 0.08 -0.04 1.87 1.94 2hgj61 LYS 2 HB3 0.02 0.05 -0.02 -0.04 1.79 1.80 2hgj61 LYS 2 HG2 0.03 -0.07 0.16 -0.04 1.46 1.53 2hgj61 LYS 2 HG3 0.01 0.01 0.04 -0.04 1.46 1.49 2hgj61 LYS 2 HD2 0.01 0.02 0.02 -0.04 1.69 1.69 2hgj61 LYS 2 HD3 0.00 0.01 0.02 -0.04 1.68 1.67 2hgj61 LYS 2 HE2 0.01 0.01 0.01 -0.04 2.99 2.98 2hgj61 LYS 2 HE3 0.02 -0.01 0.04 -0.04 2.99 2.99 2hgj61 ARG 3 H 0.05 0.05 -0.43 -0.55 8.46 7.58 2hgj61 ARG 3 HA 0.05 0.14 0.45 -0.75 4.34 4.23 2hgj61 ARG 3 HB2 0.08 -0.07 0.08 -0.04 1.90 1.95 2hgj61 ARG 3 HB3 0.09 -0.01 0.16 -0.04 1.80 2.00 2hgj61 ARG 3 HG2 0.04 -0.04 0.02 -0.04 1.67 1.65 2hgj61 ARG 3 HG3 0.03 0.06 0.04 -0.04 1.67 1.76 2hgj61 ARG 3 HD2 0.03 -0.03 0.01 -0.04 3.22 3.18 2hgj61 ARG 3 HD3 0.03 0.17 0.01 -0.04 3.22 3.38 2hgj61 THR 4 H 0.07 1.19 0.40 -0.55 8.28 9.39 2hgj61 THR 4 HA 0.09 0.01 0.28 -0.75 4.39 4.01 2hgj61 THR 4 HB 0.06 -0.02 0.18 -0.04 4.32 4.50 2hgj61 THR 4 HG23 0.03 -0.00 0.07 -0.04 1.22 1.28 2hgj61 TRP 5 H 0.20 -0.07 -0.59 -0.55 7.97 6.95 2hgj61 TRP 5 HA -0.01 0.21 0.72 -0.75 4.62 4.78 2hgj61 TRP 5 HB2 -0.01 0.25 -0.12 -0.04 3.23 3.31 2hgj61 TRP 5 HB3 -0.01 -0.15 0.02 -0.04 3.23 3.05 2hgj61 TRP 5 HD1 -0.01 0.01 0.01 -0.04 7.22 7.19 2hgj61 TRP 5 HE1 -0.01 -0.01 -0.01 -0.04 10.20 10.13 2hgj61 TRP 5 HE3 -0.02 0.08 -0.23 -0.04 7.59 7.39 2hgj61 TRP 5 HZ2 -0.01 -0.02 -0.04 -0.04 7.44 7.33 2hgj61 TRP 5 HZ3 -0.02 0.00 -0.20 -0.04 7.13 6.88 2hgj61 TRP 5 HH2 -0.01 -0.05 -0.07 -0.04 7.19 7.01 2hgj61 GLN 6 H -0.61 0.08 0.03 -0.55 8.47 7.42 2hgj61 GLN 6 HA -0.85 -0.01 0.38 -0.75 4.36 3.14 2hgj61 GLN 6 HB2 -0.28 0.10 0.16 -0.04 2.15 2.10 2hgj61 GLN 6 HB3 -0.27 -0.02 0.06 -0.04 2.02 1.75 2hgj61 GLN 6 HG2 -0.08 0.10 -0.75 -0.04 2.40 1.62 2hgj61 GLN 6 HG3 -0.10 0.01 -0.11 -0.04 2.39 2.15 2hgj61 GLN 6 HE21 0.04 0.03 -0.17 -0.04 6.97 6.84 2hgj61 GLN 6 HE22 0.05 -0.11 -0.34 -0.04 7.69 7.24 2hgj61 PRO 7 HA -0.73 0.14 0.29 -0.51 4.44 3.63 2hgj61 PRO 7 HB2 -0.11 -0.11 0.03 -0.04 2.28 2.05 2hgj61 PRO 7 HB3 -0.15 0.06 0.04 -0.04 2.02 1.93 2hgj61 PRO 7 HG2 -0.30 -0.01 -0.13 -0.04 2.03 1.56 2hgj61 PRO 7 HG3 -0.17 0.05 0.01 -0.04 2.03 1.87 2hgj61 PRO 7 HD2 -0.72 0.06 0.13 -0.04 3.68 3.12 2hgj61 PRO 7 HD3 -1.50 0.11 0.10 -0.04 3.65 2.32 2hgj61 ASN 8 H -0.07 0.17 -0.09 -0.55 8.53 8.00 2hgj61 ASN 8 HA -0.10 0.12 0.53 -0.75 4.76 4.55 2hgj61 ASN 8 HB2 -0.09 0.29 -0.09 -0.04 2.88 2.95 2hgj61 ASN 8 HB3 -0.04 -0.03 -0.08 -0.04 2.79 2.60 2hgj61 ASN 8 HD21 -0.02 -0.50 0.12 -0.04 7.03 6.58 2hgj61 ASN 8 HD22 -0.02 0.16 -0.01 -0.04 7.74 7.83 2hgj61 ARG 9 H -0.04 0.20 0.04 -0.55 8.46 8.11 2hgj61 ARG 9 HA 0.01 0.05 0.35 -0.75 4.34 4.00 2hgj61 ARG 9 HB2 -0.01 -0.08 0.15 -0.04 1.90 1.93 2hgj61 ARG 9 HB3 0.00 0.08 0.08 -0.04 1.80 1.92 2hgj61 ARG 9 HG2 0.00 0.00 0.07 -0.04 1.67 1.70 2hgj61 ARG 9 HG3 -0.02 -0.01 0.08 -0.04 1.67 1.68 2hgj61 ARG 9 HD2 -0.01 0.00 0.04 -0.04 3.22 3.22 2hgj61 ARG 9 HD3 0.00 0.02 0.04 -0.04 3.22 3.25 2hgj61 ARG 10 H -0.01 0.03 -0.22 -0.55 8.46 7.71 2hgj61 ARG 10 HA 0.00 0.09 0.20 -0.75 4.34 3.87 2hgj61 ARG 10 HB2 -0.02 -0.01 0.10 -0.04 1.90 1.93 2hgj61 ARG 10 HB3 -0.01 -0.01 0.17 -0.04 1.80 1.91 2hgj61 ARG 10 HG2 -0.00 0.05 0.03 -0.04 1.67 1.71 2hgj61 ARG 10 HG3 -0.01 -0.02 0.05 -0.04 1.67 1.64 2hgj61 ARG 10 HD2 -0.02 0.01 0.03 -0.04 3.22 3.20 2hgj61 ARG 10 HD3 -0.01 0.02 0.03 -0.04 3.22 3.21 2hgj61 LYS 11 H -0.01 0.11 0.06 -0.55 8.42 8.02 2hgj61 LYS 11 HA -0.01 -0.02 0.31 -0.75 4.32 3.85 2hgj61 LYS 11 HB2 -0.01 -0.00 0.11 -0.04 1.87 1.93 2hgj61 LYS 11 HB3 -0.02 -0.01 0.05 -0.04 1.79 1.77 2hgj61 LYS 11 HG2 -0.01 0.04 -0.11 -0.04 1.46 1.34 2hgj61 LYS 11 HG3 -0.02 0.04 -0.43 -0.04 1.46 1.01 2hgj61 LYS 11 HD2 -0.02 -0.04 0.05 -0.04 1.69 1.63 2hgj61 LYS 11 HD3 -0.02 -0.00 0.01 -0.04 1.68 1.63 2hgj61 LYS 11 HE2 -0.02 0.03 -0.03 -0.04 2.99 2.93 2hgj61 LYS 11 HE3 -0.04 0.01 -0.02 -0.04 2.99 2.89 2hgj61 ARG 12 H 0.00 0.31 -0.48 -0.55 8.46 7.74 2hgj61 ARG 12 HA 0.01 -0.00 0.30 -0.75 4.34 3.90 2hgj61 ARG 12 HB2 0.05 -0.14 0.08 -0.04 1.90 1.85 2hgj61 ARG 12 HB3 0.05 0.08 0.11 -0.04 1.80 2.00 2hgj61 ARG 12 HG2 0.18 -0.08 -0.05 -0.04 1.67 1.68 2hgj61 ARG 12 HG3 0.10 0.06 -0.09 -0.04 1.67 1.70 2hgj61 ARG 12 HD2 0.18 0.02 -0.04 -0.04 3.22 3.34 2hgj61 ARG 12 HD3 0.52 -0.05 -0.05 -0.04 3.22 3.59 2hgj61 ALA 13 H 0.03 0.54 0.19 -0.55 8.40 8.61 2hgj61 ALA 13 HA 0.05 -0.05 0.30 -0.75 4.34 3.89 2hgj61 ALA 13 HB3 0.03 -0.06 0.20 -0.04 1.41 1.54 2hgj61 LYS 14 H 0.02 0.56 -0.26 -0.55 8.42 8.18 2hgj61 LYS 14 HA 0.03 -0.06 0.19 -0.75 4.32 3.72 2hgj61 LYS 14 HB2 -0.00 0.01 0.03 -0.04 1.87 1.87 2hgj61 LYS 14 HB3 0.01 -0.04 -0.04 -0.04 1.79 1.68 2hgj61 LYS 14 HG2 0.01 0.00 -0.12 -0.04 1.46 1.31 2hgj61 LYS 14 HG3 0.01 0.09 -0.81 -0.04 1.46 0.71 2hgj61 LYS 14 HD2 -0.00 -0.17 -0.14 -0.04 1.69 1.34 2hgj61 LYS 14 HD3 0.00 0.05 -0.08 -0.04 1.68 1.61 2hgj61 LYS 14 HE2 0.01 0.05 -0.06 -0.04 2.99 2.94 2hgj61 LYS 14 HE3 0.00 -0.06 -0.05 -0.04 2.99 2.84 2hgj61 THR 15 H -0.02 0.53 0.10 -0.55 8.28 8.34 2hgj61 THR 15 HA -0.02 -0.12 0.31 -0.75 4.39 3.81 2hgj61 THR 15 HB -0.25 -0.11 0.05 -0.04 4.32 3.98 2hgj61 THR 15 HG23 -0.06 -0.03 0.09 -0.04 1.22 1.17 2hgj61 HIS 16 H 0.05 0.59 -0.46 -0.55 8.41 8.04 2hgj61 HIS 16 HA -0.04 0.10 1.58 -0.75 4.63 5.52 2hgj61 HIS 16 HB2 -0.02 0.08 0.05 -0.04 3.26 3.32 2hgj61 HIS 16 HB3 -0.07 -0.12 -0.07 -0.04 3.20 2.91 2hgj61 HIS 16 HD2 -0.03 0.25 -0.08 -0.04 6.97 7.06 2hgj61 HIS 16 HE1 -0.04 -0.03 -0.05 -0.04 7.75 7.59 2hgj61 GLY 17 H -0.00 0.15 0.30 -0.55 8.43 8.33 2hgj61 GLY 17 HA2 -0.23 0.32 0.61 -0.51 4.01 4.20 2hgj61 GLY 17 HA3 0.00 0.07 0.37 -0.51 4.01 3.95 2hgj61 PHE 18 H -0.43 0.30 0.11 -0.55 8.34 7.77 2hgj61 PHE 18 HA -0.00 0.03 0.28 -0.75 4.62 4.18 2hgj61 PHE 18 HB2 0.01 -0.04 0.07 -0.04 3.15 3.15 2hgj61 PHE 18 HB3 0.00 0.04 -0.02 -0.04 3.06 3.05 2hgj61 PHE 18 HD2 0.01 -0.01 0.05 -0.04 7.28 7.28 2hgj61 PHE 18 HE2 0.01 0.07 0.02 -0.04 7.38 7.44 2hgj61 PHE 18 HZ 0.01 0.01 0.01 -0.04 7.32 7.31 2hgj61 ARG 19 H 0.20 0.11 -0.19 -0.55 8.46 8.03 2hgj61 ARG 19 HA 0.08 0.05 0.35 -0.75 4.34 4.07 2hgj61 ARG 19 HB2 0.08 -0.02 0.06 -0.04 1.90 1.99 2hgj61 ARG 19 HB3 0.05 0.07 0.01 -0.04 1.80 1.88 2hgj61 ARG 19 HG2 0.05 0.03 0.01 -0.04 1.67 1.73 2hgj61 ARG 19 HG3 0.05 0.01 0.04 -0.04 1.67 1.74 2hgj61 ARG 19 HD2 0.13 -0.11 0.05 -0.04 3.22 3.25 2hgj61 ARG 19 HD3 0.08 0.05 0.01 -0.04 3.22 3.32 2hgj61 ALA 20 H 0.04 0.09 -0.16 -0.55 8.40 7.82 2hgj61 ALA 20 HA 0.03 -0.02 0.31 -0.75 4.34 3.90 2hgj61 ALA 20 HB3 0.04 0.03 0.23 -0.04 1.41 1.68 2hgj61 ARG 21 H -0.04 0.38 0.00 -0.55 8.46 8.25 2hgj61 ARG 21 HA -0.02 -0.08 0.20 -0.75 4.34 3.68 2hgj61 ARG 21 HB2 -0.10 0.02 0.04 -0.04 1.90 1.82 2hgj61 ARG 21 HB3 -0.03 0.03 -0.19 -0.04 1.80 1.56 2hgj61 ARG 21 HG2 -0.08 0.07 -0.07 -0.04 1.67 1.56 2hgj61 ARG 21 HG3 -0.07 -0.07 0.07 -0.04 1.67 1.56 2hgj61 ARG 21 HD2 -0.20 -0.03 -0.05 -0.04 3.22 2.89 2hgj61 ARG 21 HD3 -0.20 -0.00 -0.02 -0.04 3.22 2.96 2hgj61 MET 22 H 0.03 0.67 -0.28 -0.55 8.47 8.35 2hgj61 MET 22 HA 0.02 -0.08 0.58 -0.75 4.52 4.29 2hgj61 MET 22 HB2 0.06 0.20 0.22 -0.04 2.15 2.59 2hgj61 MET 22 HB3 0.04 -0.05 0.05 -0.04 2.03 2.03 2hgj61 MET 22 HG2 0.03 -0.05 0.00 -0.04 2.63 2.58 2hgj61 MET 22 HG3 0.04 -0.05 0.09 -0.04 2.56 2.60 2hgj61 MET 22 HE3 0.11 -0.03 -0.01 -0.04 2.10 2.13 2hgj61 ARG 23 H 0.03 0.59 0.17 -0.55 8.46 8.69 2hgj61 ARG 23 HA 0.02 -0.05 0.32 -0.75 4.34 3.88 2hgj61 ARG 23 HB2 0.02 0.03 0.04 -0.04 1.90 1.95 2hgj61 ARG 23 HB3 0.02 -0.08 0.10 -0.04 1.80 1.79 2hgj61 ARG 23 HG2 0.03 -0.06 0.04 -0.04 1.67 1.63 2hgj61 ARG 23 HG3 0.03 0.39 -0.02 -0.04 1.67 2.03 2hgj61 ARG 23 HD2 0.02 -0.01 -0.04 -0.04 3.22 3.16 2hgj61 ARG 23 HD3 0.02 -0.03 -0.03 -0.04 3.22 3.14 2hgj61 THR 24 H 0.01 0.37 -0.71 -0.55 8.28 7.41 2hgj61 THR 24 HA 0.01 0.16 0.85 -0.75 4.39 4.65 2hgj61 THR 24 HB 0.01 0.04 0.01 -0.04 4.32 4.34 2hgj61 THR 24 HG23 0.00 0.08 0.07 -0.04 1.22 1.33 2hgj61 PRO 25 HA 0.01 0.14 0.51 -0.51 4.44 4.58 2hgj61 PRO 25 HB2 0.00 0.01 0.06 -0.04 2.28 2.32 2hgj61 PRO 25 HB3 0.01 0.07 0.15 -0.04 2.02 2.20 2hgj61 PRO 25 HG2 0.00 -0.15 0.18 -0.04 2.03 2.03 2hgj61 PRO 25 HG3 0.00 0.08 0.13 -0.04 2.03 2.21 2hgj61 PRO 25 HD2 0.01 0.08 0.32 -0.04 3.68 4.04 2hgj61 PRO 25 HD3 0.01 0.23 0.20 -0.04 3.65 4.04 2hgj61 GLY 26 H 0.00 0.14 -0.07 -0.55 8.43 7.96 2hgj61 GLY 26 HA2 -0.00 0.03 0.33 -0.51 4.01 3.86 2hgj61 GLY 26 HA3 -0.00 0.04 0.26 -0.51 4.01 3.80 2hgj61 GLY 27 H -0.00 0.04 -0.49 -0.55 8.43 7.44 2hgj61 GLY 27 HA2 -0.03 -0.08 0.44 -0.51 4.01 3.84 2hgj61 GLY 27 HA3 -0.01 0.21 0.48 -0.51 4.01 4.17 2hgj61 ARG 28 H 0.00 0.80 0.25 -0.55 8.46 8.96 2hgj61 ARG 28 HA 0.01 -0.11 0.21 -0.75 4.34 3.70 2hgj61 ARG 28 HB2 0.01 0.15 0.26 -0.04 1.90 2.28 2hgj61 ARG 28 HB3 0.01 -0.13 0.04 -0.04 1.80 1.68 2hgj61 ARG 28 HG2 0.02 -0.16 0.13 -0.04 1.67 1.62 2hgj61 ARG 28 HG3 0.02 0.27 0.45 -0.04 1.67 2.36 2hgj61 ARG 28 HD2 0.01 -0.13 0.05 -0.04 3.22 3.12 2hgj61 ARG 28 HD3 0.02 -0.10 0.03 -0.04 3.22 3.13 2hgj61 LYS 29 H 0.00 0.57 -0.41 -0.55 8.42 8.03 2hgj61 LYS 29 HA 0.00 -0.06 0.39 -0.75 4.32 3.90 2hgj61 LYS 29 HB2 -0.00 0.20 0.26 -0.04 1.87 2.29 2hgj61 LYS 29 HB3 -0.00 -0.06 0.08 -0.04 1.79 1.76 2hgj61 LYS 29 HG2 0.00 -0.07 -0.03 -0.04 1.46 1.32 2hgj61 LYS 29 HG3 0.00 -0.04 0.02 -0.04 1.46 1.39 2hgj61 LYS 29 HD2 0.01 -0.07 -0.01 -0.04 1.69 1.58 2hgj61 LYS 29 HD3 0.00 0.26 -0.27 -0.04 1.68 1.62 2hgj61 LYS 29 HE2 0.00 -0.05 -0.06 -0.04 2.99 2.84 2hgj61 LYS 29 HE3 0.00 -0.02 -0.02 -0.04 2.99 2.91 2hgj61 VAL 30 H -0.01 0.67 0.19 -0.55 8.24 8.54 2hgj61 VAL 30 HA -0.01 -0.09 0.33 -0.75 4.13 3.61 2hgj61 VAL 30 HB -0.04 0.06 0.12 -0.04 2.12 2.21 2hgj61 VAL 30 HG13 -0.04 -0.03 0.03 -0.04 0.97 0.88 2hgj61 VAL 30 HG23 -0.02 0.12 0.13 -0.04 0.95 1.14 2hgj61 LEU 31 H -0.01 0.58 -0.63 -0.55 8.37 7.76 2hgj61 LEU 31 HA -0.01 -0.11 0.40 -0.75 4.35 3.88 2hgj61 LEU 31 HB2 0.02 0.26 0.32 -0.04 1.64 2.20 2hgj61 LEU 31 HB3 0.03 -0.12 0.06 -0.04 1.64 1.57 2hgj61 LEU 31 HG -0.01 0.49 -0.38 -0.04 1.64 1.70 2hgj61 LEU 31 HD13 0.02 -0.07 -0.21 -0.04 0.93 0.63 2hgj61 LEU 31 HD23 -0.05 -0.07 -0.09 -0.04 0.89 0.64 2hgj61 LYS 32 H 0.02 0.54 0.19 -0.55 8.42 8.61 2hgj61 LYS 32 HA 0.03 -0.09 0.27 -0.75 4.32 3.77 2hgj61 LYS 32 HB2 0.01 0.05 0.17 -0.04 1.87 2.06 2hgj61 LYS 32 HB3 0.02 -0.06 0.01 -0.04 1.79 1.71 2hgj61 LYS 32 HG2 0.02 -0.07 0.07 -0.04 1.46 1.44 2hgj61 LYS 32 HG3 0.02 0.21 0.12 -0.04 1.46 1.76 2hgj61 LYS 32 HD2 0.01 -0.01 -0.01 -0.04 1.69 1.64 2hgj61 LYS 32 HD3 0.01 -0.03 0.00 -0.04 1.68 1.63 2hgj61 LYS 32 HE2 0.01 -0.02 0.00 -0.04 2.99 2.94 2hgj61 LYS 32 HE3 0.02 0.01 -0.01 -0.04 2.99 2.96 2hgj61 ARG 33 H 0.01 0.58 -0.22 -0.55 8.46 8.27 2hgj61 ARG 33 HA 0.01 -0.06 0.30 -0.75 4.34 3.84 2hgj61 ARG 33 HB2 0.01 -0.08 -0.00 -0.04 1.90 1.78 2hgj61 ARG 33 HB3 0.00 0.12 0.05 -0.04 1.80 1.93 2hgj61 ARG 33 HG2 0.01 0.11 -0.29 -0.04 1.67 1.47 2hgj61 ARG 33 HG3 0.01 -0.06 -0.07 -0.04 1.67 1.50 2hgj61 ARG 33 HD2 -0.01 0.04 0.10 -0.04 3.22 3.30 2hgj61 ARG 33 HD3 -0.00 -0.04 -0.01 -0.04 3.22 3.13 2hgj61 ARG 34 H 0.01 0.64 0.06 -0.55 8.46 8.62 2hgj61 ARG 34 HA 0.05 -0.09 0.31 -0.75 4.34 3.85 2hgj61 ARG 34 HB2 0.01 0.28 0.37 -0.04 1.90 2.52 2hgj61 ARG 34 HB3 0.04 0.01 0.18 -0.04 1.80 1.99 2hgj61 ARG 34 HG2 -0.00 -0.06 0.07 -0.04 1.67 1.63 2hgj61 ARG 34 HG3 -0.03 0.01 0.10 -0.04 1.67 1.71 2hgj61 ARG 34 HD2 -0.03 0.02 -0.01 -0.04 3.22 3.15 2hgj61 ARG 34 HD3 -0.09 -0.05 0.01 -0.04 3.22 3.05 2hgj61 ARG 35 H 0.04 0.30 0.11 -0.55 8.46 8.35 2hgj61 ARG 35 HA 0.08 0.10 0.36 -0.75 4.34 4.12 2hgj61 ARG 35 HB2 0.04 -0.01 0.06 -0.04 1.90 1.95 2hgj61 ARG 35 HB3 0.05 -0.09 0.05 -0.04 1.80 1.78 2hgj61 ARG 35 HG2 0.06 -0.03 0.04 -0.04 1.67 1.70 2hgj61 ARG 35 HG3 0.04 0.24 0.14 -0.04 1.67 2.04 2hgj61 ARG 35 HD2 0.05 -0.08 -0.08 -0.04 3.22 3.08 2hgj61 ARG 35 HD3 0.04 -0.11 -0.88 -0.04 3.22 2.22 2hgj61 GLN 36 H 0.04 0.52 0.09 -0.55 8.47 8.57 2hgj61 GLN 36 HA 0.03 0.07 0.54 -0.75 4.36 4.24 2hgj61 GLN 36 HB2 0.02 0.06 0.15 -0.04 2.15 2.35 2hgj61 GLN 36 HB3 0.02 -0.04 0.05 -0.04 2.02 2.00 2hgj61 GLN 36 HG2 0.02 -0.04 0.01 -0.04 2.40 2.34 2hgj61 GLN 36 HG3 0.02 -0.02 0.01 -0.04 2.39 2.35 2hgj61 GLN 36 HE21 0.04 -0.01 -0.13 -0.04 6.97 6.82 2hgj61 GLN 36 HE22 0.02 -0.01 -0.08 -0.04 7.69 7.57 2hgj61 LYS 37 H 0.04 0.74 0.25 -0.55 8.42 8.89 2hgj61 LYS 37 HA 0.02 -0.08 0.50 -0.75 4.32 4.01 2hgj61 LYS 37 HB2 0.04 0.28 0.22 -0.04 1.87 2.37 2hgj61 LYS 37 HB3 0.03 -0.17 0.06 -0.04 1.79 1.66 2hgj61 LYS 37 HG2 0.02 -0.12 0.08 -0.04 1.46 1.39 2hgj61 LYS 37 HG3 0.02 0.12 0.23 -0.04 1.46 1.79 2hgj61 LYS 37 HD2 0.01 -0.09 0.03 -0.04 1.69 1.60 2hgj61 LYS 37 HD3 0.02 -0.07 -0.01 -0.04 1.68 1.57 2hgj61 LYS 37 HE2 0.02 0.03 -0.01 -0.04 2.99 2.99 2hgj61 LYS 37 HE3 0.01 -0.03 0.01 -0.04 2.99 2.95 2hgj61 GLY 38 H 0.07 0.75 -0.03 -0.55 8.43 8.68 2hgj61 GLY 38 HA2 0.06 0.15 0.92 -0.51 4.01 4.63 2hgj61 GLY 38 HA3 0.13 -0.10 0.23 -0.51 4.01 3.76 2hgj61 ARG 39 H 0.06 0.40 -0.03 -0.55 8.46 8.34 2hgj61 ARG 39 HA 0.02 0.05 0.32 -0.75 4.34 3.97 2hgj61 ARG 39 HB2 -0.14 0.48 -0.17 -0.04 1.90 2.03 2hgj61 ARG 39 HB3 -0.23 -0.87 0.38 -0.04 1.80 1.04 2hgj61 ARG 39 HG2 -0.06 0.03 -0.01 -0.04 1.67 1.59 2hgj61 ARG 39 HG3 -0.09 0.01 -0.13 -0.04 1.67 1.42 2hgj61 ARG 39 HD2 -0.28 -0.03 0.05 -0.04 3.22 2.92 2hgj61 ARG 39 HD3 -0.14 0.01 0.03 -0.04 3.22 3.08 2hgj61 TRP 40 H -0.23 0.09 0.19 -0.55 7.97 7.48 2hgj61 TRP 40 HA 0.00 -0.02 0.42 -0.75 4.62 4.27 2hgj61 TRP 40 HB2 -0.00 0.20 -0.39 -0.04 3.23 3.00 2hgj61 TRP 40 HB3 -0.00 -0.14 0.10 -0.04 3.23 3.15 2hgj61 TRP 40 HD1 -0.01 0.14 -0.14 -0.04 7.22 7.17 2hgj61 TRP 40 HE1 -0.01 -0.01 0.00 -0.04 10.20 10.15 2hgj61 TRP 40 HE3 0.00 -0.01 -0.07 -0.04 7.59 7.46 2hgj61 TRP 40 HZ2 -0.01 -0.00 -0.00 -0.04 7.44 7.39 2hgj61 TRP 40 HZ3 0.00 -0.02 -0.02 -0.04 7.13 7.05 2hgj61 TRP 40 HH2 -0.00 -0.01 -0.01 -0.04 7.19 7.13 2hgj61 ARG 41 H 0.33 0.25 0.20 -0.55 8.46 8.68 2hgj61 ARG 41 HA 0.14 0.11 0.41 -0.75 4.34 4.25 2hgj61 ARG 41 HB2 0.13 0.00 0.14 -0.04 1.90 2.13 2hgj61 ARG 41 HB3 0.17 0.22 0.05 -0.04 1.80 2.21 2hgj61 ARG 41 HG2 0.46 0.08 -0.44 -0.04 1.67 1.73 2hgj61 ARG 41 HG3 0.28 -0.04 -0.23 -0.04 1.67 1.64 2hgj61 ARG 41 HD2 0.09 0.02 -0.13 -0.04 3.22 3.16 2hgj61 ARG 41 HD3 0.05 -0.13 -0.23 -0.04 3.22 2.88 2hgj61 LEU 42 H 0.09 0.23 0.01 -0.55 8.37 8.15 2hgj61 LEU 42 HA -0.03 0.19 0.80 -0.75 4.35 4.56 2hgj61 LEU 42 HB2 0.06 -0.05 0.11 -0.04 1.64 1.71 2hgj61 LEU 42 HB3 -0.11 0.02 0.04 -0.04 1.64 1.55 2hgj61 LEU 42 HG 0.10 -0.17 -1.96 -0.04 1.64 -0.42 2hgj61 LEU 42 HD13 0.29 0.01 -0.10 -0.04 0.93 1.09 2hgj61 LEU 42 HD23 0.06 0.01 0.03 -0.04 0.89 0.94 2hgj61 THR 43 H -0.10 0.25 0.10 -0.55 8.28 7.98 2hgj61 THR 43 HA -0.06 0.05 0.49 -0.75 4.39 4.12 2hgj61 THR 43 HB -0.13 0.06 0.08 -0.04 4.32 4.29 2hgj61 THR 43 HG23 -0.06 0.02 -0.04 -0.04 1.22 1.10 2hgj61 PRO 44 HA -0.22 0.15 0.15 -0.51 4.44 4.00 2hgj61 PRO 44 HB2 -0.72 -0.08 -0.18 -0.04 2.28 1.26 2hgj61 PRO 44 HB3 -0.35 0.04 -0.07 -0.04 2.02 1.60 2hgj61 PRO 44 HG2 -0.43 0.08 -0.15 -0.04 2.03 1.49 2hgj61 PRO 44 HG3 -0.27 0.11 -0.05 -0.04 2.03 1.78 2hgj61 PRO 44 HD2 -0.15 -0.27 -0.12 -0.04 3.68 3.10 2hgj61 PRO 44 HD3 -0.22 0.18 0.03 -0.04 3.65 3.60 2hgj61 ALA 45 H -0.16 0.39 -1.00 -0.55 8.40 7.08 2hgj61 ALA 45 HA 0.17 0.08 0.70 -0.75 4.34 4.54 2hgj61 ALA 45 HB3 0.30 0.00 0.09 -0.04 1.41 1.76 2hgj61 VAL 46 H -0.02 -0.06 0.27 -0.55 8.24 7.88 2hgj61 VAL 46 HA 0.03 -0.07 0.36 -0.75 4.13 3.70 2hgj61 VAL 46 HB -0.04 -0.11 0.41 -0.04 2.12 2.34 2hgj61 VAL 46 HG13 0.01 -0.03 -0.22 -0.04 0.97 0.69 2hgj61 VAL 46 HG23 -0.02 -0.03 0.04 -0.04 0.95 0.90 2hgj61 ARG 47 H 0.01 0.22 -0.62 -0.55 8.46 7.52 2hgj61 ARG 47 HA 0.04 -0.19 0.32 -0.75 4.34 3.77 2hgj61 ARG 47 HB2 0.04 0.07 0.07 -0.04 1.90 2.04 2hgj61 ARG 47 HB3 0.07 0.08 0.05 -0.04 1.80 1.96 2hgj61 ARG 47 HG2 0.05 0.02 -0.45 -0.04 1.67 1.25 2hgj61 ARG 47 HG3 0.05 -0.10 -0.01 -0.04 1.67 1.57 2hgj61 ARG 47 HD2 0.07 0.10 -0.06 -0.04 3.22 3.29 2hgj61 ARG 47 HD3 0.06 -0.12 -0.07 -0.04 3.22 3.04 2hgj61 LYS 48 H 0.05 -0.07 0.12 -0.55 8.42 7.96 2hgj61 LYS 48 HA 0.04 0.20 0.54 -0.75 4.32 4.35 2hgj61 LYS 48 HB2 0.04 0.07 0.17 -0.04 1.87 2.11 2hgj61 LYS 48 HB3 0.04 -0.08 0.24 -0.04 1.79 1.94 2hgj61 LYS 48 HG2 0.03 -0.00 0.10 -0.04 1.46 1.55 2hgj61 LYS 48 HG3 0.03 -0.02 0.10 -0.04 1.46 1.54 2hgj61 LYS 48 HD2 0.03 0.07 0.04 -0.04 1.69 1.79 2hgj61 LYS 48 HD3 0.04 0.04 0.05 -0.04 1.68 1.77 2hgj61 LYS 48 HE2 0.03 0.02 0.02 -0.04 2.99 3.01 2hgj61 LYS 48 HE3 0.03 -0.02 0.03 -0.04 2.99 2.99 2hgj61 ARG 49 H 0.03 0.09 0.08 -0.55 8.46 8.11 2hgj61 ARG 49 HA 0.02 -0.01 0.20 -0.75 4.34 3.80 2hgj61 ARG 49 HB2 0.04 0.53 0.41 -0.04 1.90 2.84 2hgj61 ARG 49 HB3 0.03 -0.04 0.10 -0.04 1.80 1.84 2hgj61 ARG 49 HG2 0.03 -0.17 -0.41 -0.04 1.67 1.08 2hgj61 ARG 49 HG3 0.04 0.09 -0.16 -0.04 1.67 1.60 2hgj61 ARG 49 HD2 0.02 -0.06 0.01 -0.04 3.22 3.14 2hgj61 ARG 49 HD3 0.02 -0.03 -0.05 -0.04 3.22 3.12