============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. PHE 7 1.000 15.692 -13.522 12.351 -99.200 -91.000 TYR 26 0.840 29.844 6.691 17.876 -99.200 -91.000 TRP 30 1.040 33.913 -1.530 9.961 -99.200 -91.000 TRP6 30 1.020 35.081 0.212 8.875 -99.200 -91.000 TRP 50 1.040 17.962 -7.569 10.074 -99.200 -91.000 TRP6 50 1.020 18.373 -7.812 12.385 -99.200 -91.000 HIS 54 0.900 16.508 2.608 5.531 -99.200 -91.000 TYR 96 0.840 65.795 3.643 -5.189 -99.200 -91.000 PHE 97 1.000 66.857 2.648 -13.318 -99.200 -91.000 PHE 102 1.000 70.446 7.271 -10.815 -99.200 -91.000 TRP 106 1.040 71.728 21.727 -12.391 -99.200 -91.000 TRP6 106 1.020 72.562 23.572 -13.604 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2rn7A16 MET 1 HA -0.00 -0.09 0.21 -0.75 4.52 3.88 2rn7A16 MET 1 HB2 -0.00 -0.01 0.09 -0.04 2.15 2.19 2rn7A16 MET 1 HB3 -0.01 -0.02 -0.06 -0.04 2.03 1.90 2rn7A16 MET 1 HG2 -0.00 -0.01 0.02 -0.04 2.63 2.60 2rn7A16 MET 1 HG3 -0.00 0.00 0.04 -0.04 2.56 2.55 2rn7A16 MET 1 HE3 -0.00 -0.00 0.00 -0.04 2.10 2.06 2rn7A16 THR 2 H -0.01 0.20 0.06 -0.55 8.28 7.99 2rn7A16 THR 2 HA -0.01 0.03 0.33 -0.75 4.39 3.99 2rn7A16 THR 2 HB -0.01 0.23 0.09 -0.04 4.32 4.59 2rn7A16 THR 2 HG23 -0.00 -0.01 -0.08 -0.04 1.22 1.08 2rn7A16 LYS 3 H -0.01 0.23 0.02 -0.55 8.42 8.11 2rn7A16 LYS 3 HA -0.01 0.11 0.70 -0.75 4.32 4.37 2rn7A16 LYS 3 HB2 -0.01 0.02 -0.06 -0.04 1.87 1.78 2rn7A16 LYS 3 HB3 -0.01 0.09 -0.11 -0.04 1.79 1.72 2rn7A16 LYS 3 HG2 -0.01 -0.05 -0.09 -0.04 1.46 1.27 2rn7A16 LYS 3 HG3 -0.02 -0.01 0.07 -0.04 1.46 1.47 2rn7A16 LYS 3 HD2 -0.01 -0.02 -0.06 -0.04 1.69 1.56 2rn7A16 LYS 3 HD3 -0.01 0.02 -0.07 -0.04 1.68 1.58 2rn7A16 LYS 3 HE2 -0.01 0.00 -0.03 -0.04 2.99 2.90 2rn7A16 LYS 3 HE3 -0.01 0.02 -0.05 -0.04 2.99 2.91 2rn7A16 ASN 4 H -0.01 0.17 0.07 -0.55 8.53 8.21 2rn7A16 ASN 4 HA -0.02 0.10 0.74 -0.75 4.76 4.82 2rn7A16 ASN 4 HB2 -0.01 -0.02 0.16 -0.04 2.88 2.97 2rn7A16 ASN 4 HB3 -0.02 0.06 0.00 -0.04 2.79 2.80 2rn7A16 ASN 4 HD21 -0.01 -0.02 0.02 -0.04 7.03 6.99 2rn7A16 ASN 4 HD22 -0.01 0.04 -0.03 -0.04 7.74 7.70 2rn7A16 THR 5 H -0.04 0.21 0.22 -0.55 8.28 8.13 2rn7A16 THR 5 HA -0.03 0.16 0.86 -0.75 4.39 4.62 2rn7A16 THR 5 HB -0.04 0.05 -0.11 -0.04 4.32 4.19 2rn7A16 THR 5 HG23 -0.07 0.03 -0.04 -0.04 1.22 1.10 2rn7A16 ARG 6 H -0.05 0.05 0.03 -0.55 8.46 7.93 2rn7A16 ARG 6 HA -0.20 0.26 0.94 -0.75 4.34 4.58 2rn7A16 ARG 6 HB2 0.00 0.06 -0.04 -0.04 1.90 1.89 2rn7A16 ARG 6 HB3 0.05 -0.13 0.16 -0.04 1.80 1.84 2rn7A16 ARG 6 HG2 0.32 0.03 -0.18 -0.04 1.67 1.80 2rn7A16 ARG 6 HG3 0.08 0.03 0.00 -0.04 1.67 1.74 2rn7A16 ARG 6 HD2 0.22 0.01 -0.02 -0.04 3.22 3.39 2rn7A16 ARG 6 HD3 0.10 0.02 -0.01 -0.04 3.22 3.29 2rn7A16 PHE 7 H 0.08 0.16 0.02 -0.55 8.34 8.05 2rn7A16 PHE 7 HA 0.00 0.15 0.67 -0.75 4.62 4.69 2rn7A16 PHE 7 HB2 0.05 -0.02 0.09 -0.04 3.15 3.23 2rn7A16 PHE 7 HB3 -0.00 0.01 0.01 -0.04 3.06 3.04 2rn7A16 PHE 7 HD2 0.16 -0.05 -0.07 -0.04 7.28 7.27 2rn7A16 PHE 7 HE2 0.19 -0.01 -0.03 -0.04 7.38 7.49 2rn7A16 PHE 7 HZ 0.11 -0.02 -0.01 -0.04 7.32 7.36 2rn7A16 SER 8 H -0.01 0.18 0.04 -0.55 8.46 8.13 2rn7A16 SER 8 HA -0.01 0.17 0.53 -0.75 4.49 4.42 2rn7A16 SER 8 HB2 -0.04 -0.09 0.06 -0.04 3.95 3.84 2rn7A16 SER 8 HB3 -0.03 0.09 0.11 -0.04 3.93 4.06 2rn7A16 PRO 9 HA -0.12 0.10 0.37 -0.51 4.44 4.28 2rn7A16 PRO 9 HB2 -0.05 0.05 -0.01 -0.04 2.28 2.23 2rn7A16 PRO 9 HB3 -0.04 0.09 0.14 -0.04 2.02 2.17 2rn7A16 PRO 9 HG2 -0.03 0.02 0.09 -0.04 2.03 2.06 2rn7A16 PRO 9 HG3 -0.02 0.11 0.11 -0.04 2.03 2.18 2rn7A16 PRO 9 HD2 -0.03 0.07 0.28 -0.04 3.68 3.96 2rn7A16 PRO 9 HD3 -0.02 0.24 0.27 -0.04 3.65 4.10 2rn7A16 GLU 10 H -0.07 0.10 -0.41 -0.55 8.60 7.68 2rn7A16 GLU 10 HA -0.07 0.10 0.37 -0.75 4.29 3.93 2rn7A16 GLU 10 HB2 -0.06 -0.02 0.01 -0.04 2.09 1.98 2rn7A16 GLU 10 HB3 -0.05 0.07 -0.01 -0.04 1.99 1.96 2rn7A16 GLU 10 HG2 -0.04 0.05 0.02 -0.04 2.34 2.32 2rn7A16 GLU 10 HG3 -0.04 -0.07 0.03 -0.04 2.34 2.22 2rn7A16 VAL 11 H -0.15 0.31 -0.25 -0.55 8.24 7.60 2rn7A16 VAL 11 HA -0.15 0.08 0.31 -0.75 4.13 3.62 2rn7A16 VAL 11 HB -0.37 0.09 0.05 -0.04 2.12 1.85 2rn7A16 VAL 11 HG13 -0.27 0.01 -0.09 -0.04 0.97 0.57 2rn7A16 VAL 11 HG23 -0.06 -0.00 0.04 -0.04 0.95 0.88 2rn7A16 ARG 12 H -0.44 0.23 -0.26 -0.55 8.46 7.45 2rn7A16 ARG 12 HA -0.91 0.03 0.34 -0.75 4.34 3.04 2rn7A16 ARG 12 HB2 -0.27 0.12 0.17 -0.04 1.90 1.88 2rn7A16 ARG 12 HB3 -0.29 0.02 0.03 -0.04 1.80 1.51 2rn7A16 ARG 12 HG2 -1.52 -0.03 -0.00 -0.04 1.67 0.08 2rn7A16 ARG 12 HG3 -0.49 0.04 -0.02 -0.04 1.67 1.15 2rn7A16 ARG 12 HD2 -0.15 -0.00 0.01 -0.04 3.22 3.04 2rn7A16 ARG 12 HD3 -0.17 0.02 -0.02 -0.04 3.22 3.00 2rn7A16 GLN 13 H -0.17 0.48 -0.08 -0.55 8.47 8.16 2rn7A16 GLN 13 HA -0.08 0.02 0.34 -0.75 4.36 3.89 2rn7A16 GLN 13 HB2 -0.07 0.08 0.11 -0.04 2.15 2.22 2rn7A16 GLN 13 HB3 -0.05 -0.00 0.02 -0.04 2.02 1.94 2rn7A16 GLN 13 HG2 -0.07 0.06 0.08 -0.04 2.40 2.43 2rn7A16 GLN 13 HG3 -0.03 0.00 0.01 -0.04 2.39 2.33 2rn7A16 GLN 13 HE21 -0.04 -0.09 -0.13 -0.04 6.97 6.67 2rn7A16 GLN 13 HE22 0.08 0.04 -0.05 -0.04 7.69 7.72 2rn7A16 ARG 14 H -0.11 0.50 -0.24 -0.55 8.46 8.06 2rn7A16 ARG 14 HA -0.04 0.02 0.41 -0.75 4.34 3.97 2rn7A16 ARG 14 HB2 -0.05 0.05 0.09 -0.04 1.90 1.95 2rn7A16 ARG 14 HB3 -0.07 0.06 0.15 -0.04 1.80 1.90 2rn7A16 ARG 14 HG2 -0.02 -0.01 -0.05 -0.04 1.67 1.55 2rn7A16 ARG 14 HG3 -0.01 -0.00 -0.22 -0.04 1.67 1.41 2rn7A16 ARG 14 HD2 -0.02 -0.04 0.06 -0.04 3.22 3.18 2rn7A16 ARG 14 HD3 -0.02 -0.01 0.01 -0.04 3.22 3.15 2rn7A16 ALA 15 H -0.07 0.63 -0.14 -0.55 8.40 8.28 2rn7A16 ALA 15 HA 0.07 0.04 0.41 -0.75 4.34 4.11 2rn7A16 ALA 15 HB3 0.23 0.01 0.10 -0.04 1.41 1.71 2rn7A16 VAL 16 H 0.01 0.70 -0.01 -0.55 8.24 8.39 2rn7A16 VAL 16 HA 0.02 -0.02 0.35 -0.75 4.13 3.73 2rn7A16 VAL 16 HB -0.12 0.05 0.12 -0.04 2.12 2.13 2rn7A16 VAL 16 HG13 -0.30 -0.01 -0.08 -0.04 0.97 0.53 2rn7A16 VAL 16 HG23 0.08 0.06 -0.13 -0.04 0.95 0.92 2rn7A16 ARG 17 H -0.07 0.67 -0.14 -0.55 8.46 8.36 2rn7A16 ARG 17 HA -0.09 0.00 0.41 -0.75 4.34 3.91 2rn7A16 ARG 17 HB2 -0.07 0.01 0.13 -0.04 1.90 1.93 2rn7A16 ARG 17 HB3 -0.04 0.11 0.12 -0.04 1.80 1.95 2rn7A16 ARG 17 HG2 -0.03 -0.01 -0.12 -0.04 1.67 1.47 2rn7A16 ARG 17 HG3 -0.05 -0.04 0.07 -0.04 1.67 1.61 2rn7A16 ARG 17 HD2 -0.03 -0.02 -0.02 -0.04 3.22 3.12 2rn7A16 ARG 17 HD3 -0.04 -0.01 -0.01 -0.04 3.22 3.13 2rn7A16 MET 18 H -0.01 0.42 -0.35 -0.55 8.47 7.98 2rn7A16 MET 18 HA -0.01 0.01 0.46 -0.75 4.52 4.23 2rn7A16 MET 18 HB2 0.01 0.11 0.15 -0.04 2.15 2.38 2rn7A16 MET 18 HB3 0.03 0.11 0.18 -0.04 2.03 2.30 2rn7A16 MET 18 HG2 0.03 -0.04 -0.14 -0.04 2.63 2.44 2rn7A16 MET 18 HG3 0.02 -0.03 0.04 -0.04 2.56 2.55 2rn7A16 MET 18 HE3 0.02 0.02 -0.04 -0.04 2.10 2.06 2rn7A16 VAL 19 H 0.01 0.63 -0.12 -0.55 8.24 8.21 2rn7A16 VAL 19 HA 0.02 -0.01 0.44 -0.75 4.13 3.82 2rn7A16 VAL 19 HB -0.00 0.19 0.18 -0.04 2.12 2.44 2rn7A16 VAL 19 HG13 -0.01 -0.03 -0.11 -0.04 0.97 0.78 2rn7A16 VAL 19 HG23 0.04 0.08 -0.03 -0.04 0.95 1.00 2rn7A16 LEU 20 H -0.03 0.65 -0.09 -0.55 8.37 8.35 2rn7A16 LEU 20 HA -0.02 0.01 0.32 -0.75 4.35 3.91 2rn7A16 LEU 20 HB2 -0.05 0.09 0.19 -0.04 1.64 1.83 2rn7A16 LEU 20 HB3 -0.03 -0.02 0.01 -0.04 1.64 1.56 2rn7A16 LEU 20 HG -0.10 0.28 0.04 -0.04 1.64 1.83 2rn7A16 LEU 20 HD13 -0.17 -0.02 -0.05 -0.04 0.93 0.65 2rn7A16 LEU 20 HD23 -0.01 -0.02 -0.03 -0.04 0.89 0.80 2rn7A16 GLU 21 H -0.03 0.66 -0.08 -0.55 8.60 8.60 2rn7A16 GLU 21 HA -0.04 0.03 0.40 -0.75 4.29 3.93 2rn7A16 GLU 21 HB2 -0.03 0.10 0.15 -0.04 2.09 2.27 2rn7A16 GLU 21 HB3 -0.04 -0.04 0.03 -0.04 1.99 1.90 2rn7A16 GLU 21 HG2 -0.03 0.23 0.13 -0.04 2.34 2.62 2rn7A16 GLU 21 HG3 -0.02 -0.05 0.01 -0.04 2.34 2.24 2rn7A16 SER 22 H -0.02 0.45 -0.35 -0.55 8.46 8.00 2rn7A16 SER 22 HA -0.15 0.06 0.53 -0.75 4.49 4.18 2rn7A16 SER 22 HB2 0.05 0.06 0.12 -0.04 3.95 4.14 2rn7A16 SER 22 HB3 0.08 -0.11 0.11 -0.04 3.93 3.97 2rn7A16 GLN 23 H -0.02 0.50 -0.23 -0.55 8.47 8.18 2rn7A16 GLN 23 HA 0.02 -0.05 0.44 -0.75 4.36 4.02 2rn7A16 GLN 23 HB2 -0.02 0.03 0.03 -0.04 2.15 2.16 2rn7A16 GLN 23 HB3 -0.02 0.12 0.05 -0.04 2.02 2.13 2rn7A16 GLN 23 HG2 -0.02 0.06 -0.01 -0.04 2.40 2.39 2rn7A16 GLN 23 HG3 -0.03 -0.13 -0.08 -0.04 2.39 2.11 2rn7A16 GLN 23 HE21 -0.02 0.10 -0.04 -0.04 6.97 6.97 2rn7A16 GLN 23 HE22 -0.01 -0.03 -0.04 -0.04 7.69 7.57 2rn7A16 GLY 24 H -0.05 0.31 -0.39 -0.55 8.43 7.75 2rn7A16 GLY 24 HA2 -0.03 0.10 0.69 -0.51 4.01 4.25 2rn7A16 GLY 24 HA3 -0.04 -0.01 0.29 -0.51 4.01 3.74 2rn7A16 GLU 25 H -0.14 0.04 -0.56 -0.55 8.60 7.39 2rn7A16 GLU 25 HA -0.17 0.08 0.73 -0.75 4.29 4.19 2rn7A16 GLU 25 HB2 -0.55 0.08 0.29 -0.04 2.09 1.87 2rn7A16 GLU 25 HB3 -0.78 -0.08 0.02 -0.04 1.99 1.11 2rn7A16 GLU 25 HG2 -0.17 0.14 0.01 -0.04 2.34 2.27 2rn7A16 GLU 25 HG3 -0.25 -0.07 0.02 -0.04 2.34 2.00 2rn7A16 TYR 26 H -0.21 0.66 0.18 -0.55 8.29 8.37 2rn7A16 TYR 26 HA 0.01 0.16 0.72 -0.75 4.56 4.70 2rn7A16 TYR 26 HB2 0.00 0.07 0.07 -0.04 3.06 3.17 2rn7A16 TYR 26 HB3 0.02 -0.22 0.22 -0.04 2.98 2.96 2rn7A16 TYR 26 HD2 0.01 0.03 -0.04 -0.04 7.15 7.11 2rn7A16 TYR 26 HE2 0.02 0.01 -0.03 -0.04 6.85 6.80 2rn7A16 ASP 27 H 0.17 0.05 0.18 -0.55 8.40 8.25 2rn7A16 ASP 27 HA 0.04 0.37 0.84 -0.75 4.63 5.11 2rn7A16 ASP 27 HB2 0.04 0.01 0.17 -0.04 2.71 2.88 2rn7A16 ASP 27 HB3 0.05 0.09 -0.01 -0.04 2.70 2.79 2rn7A16 SER 28 H 0.12 0.07 0.07 -0.55 8.46 8.18 2rn7A16 SER 28 HA -0.07 0.24 0.98 -0.75 4.49 4.89 2rn7A16 SER 28 HB2 0.18 0.13 0.04 -0.04 3.95 4.26 2rn7A16 SER 28 HB3 0.08 0.01 0.20 -0.04 3.93 4.17 2rn7A16 GLN 29 H -0.42 0.33 0.15 -0.55 8.47 7.98 2rn7A16 GLN 29 HA -0.09 0.17 0.57 -0.75 4.36 4.25 2rn7A16 GLN 29 HB2 -0.59 0.02 0.12 -0.04 2.15 1.66 2rn7A16 GLN 29 HB3 -0.26 -0.01 0.02 -0.04 2.02 1.73 2rn7A16 GLN 29 HG2 -0.12 0.03 -0.00 -0.04 2.40 2.27 2rn7A16 GLN 29 HG3 -0.20 0.07 -0.01 -0.04 2.39 2.20 2rn7A16 GLN 29 HE21 -0.11 0.06 -0.03 -0.04 6.97 6.85 2rn7A16 GLN 29 HE22 -0.10 0.03 -0.02 -0.04 7.69 7.56 2rn7A16 TRP 30 H -0.34 0.10 -0.12 -0.55 7.97 7.06 2rn7A16 TRP 30 HA -0.01 0.10 0.38 -0.75 4.62 4.33 2rn7A16 TRP 30 HB2 -0.02 -0.04 0.09 -0.04 3.23 3.22 2rn7A16 TRP 30 HB3 -0.02 0.08 0.01 -0.04 3.23 3.25 2rn7A16 TRP 30 HD1 -0.01 0.00 -0.00 -0.04 7.22 7.16 2rn7A16 TRP 30 HE1 -0.01 0.04 0.00 -0.04 10.20 10.19 2rn7A16 TRP 30 HE3 -0.01 -0.06 0.07 -0.04 7.59 7.55 2rn7A16 TRP 30 HZ2 -0.00 0.04 0.02 -0.04 7.44 7.46 2rn7A16 TRP 30 HZ3 -0.00 0.05 0.05 -0.04 7.13 7.19 2rn7A16 TRP 30 HH2 0.00 0.06 0.04 -0.04 7.19 7.25 2rn7A16 ALA 31 H 0.19 0.06 -0.20 -0.55 8.40 7.90 2rn7A16 ALA 31 HA 0.03 0.10 0.38 -0.75 4.34 4.09 2rn7A16 ALA 31 HB3 -0.13 0.04 0.06 -0.04 1.41 1.34 2rn7A16 THR 32 H 0.05 0.27 -0.37 -0.55 8.28 7.68 2rn7A16 THR 32 HA 0.14 0.09 0.41 -0.75 4.39 4.28 2rn7A16 THR 32 HB 0.03 0.01 0.20 -0.04 4.32 4.52 2rn7A16 THR 32 HG23 0.07 0.02 -0.08 -0.04 1.22 1.19 2rn7A16 ILE 33 H 0.03 0.80 0.01 -0.55 8.25 8.54 2rn7A16 ILE 33 HA 0.04 0.01 0.37 -0.75 4.18 3.85 2rn7A16 ILE 33 HB 0.04 0.08 0.16 -0.04 1.89 2.13 2rn7A16 ILE 33 HG12 0.00 -0.06 0.00 -0.04 1.49 1.39 2rn7A16 ILE 33 HG13 -0.02 0.14 0.12 -0.04 1.21 1.42 2rn7A16 ILE 33 HG23 0.01 -0.02 -0.00 -0.04 0.93 0.88 2rn7A16 ILE 33 HD13 -0.05 -0.03 -0.06 -0.04 0.88 0.70 2rn7A16 CYS 34 H 0.06 0.55 -0.24 -0.55 8.50 8.32 2rn7A16 CYS 34 HA 0.04 -0.03 0.41 -0.75 4.58 4.24 2rn7A16 CYS 34 HB2 0.06 0.01 0.13 -0.04 2.97 3.13 2rn7A16 CYS 34 HB3 0.03 0.10 0.09 -0.04 2.97 3.15 2rn7A16 SER 35 H 0.04 0.36 -0.57 -0.55 8.46 7.75 2rn7A16 SER 35 HA 0.03 0.11 0.70 -0.75 4.49 4.57 2rn7A16 SER 35 HB2 0.08 0.14 0.15 -0.04 3.95 4.27 2rn7A16 SER 35 HB3 0.06 -0.06 0.09 -0.04 3.93 3.98 2rn7A16 ILE 36 H 0.05 0.26 -0.11 -0.55 8.25 7.91 2rn7A16 ILE 36 HA 0.06 0.13 0.57 -0.75 4.18 4.18 2rn7A16 ILE 36 HB 0.06 -0.00 0.13 -0.04 1.89 2.04 2rn7A16 ILE 36 HG12 0.06 0.00 -0.08 -0.04 1.49 1.43 2rn7A16 ILE 36 HG13 0.06 0.28 -0.00 -0.04 1.21 1.51 2rn7A16 ILE 36 HG23 0.09 -0.02 -0.05 -0.04 0.93 0.91 2rn7A16 ILE 36 HD13 0.05 -0.01 -0.19 -0.04 0.88 0.69 2rn7A16 ALA 37 H 0.04 0.60 0.07 -0.55 8.40 8.57 2rn7A16 ALA 37 HA 0.05 -0.05 0.33 -0.75 4.34 3.91 2rn7A16 ALA 37 HB3 0.02 0.07 0.11 -0.04 1.41 1.57 2rn7A16 PRO 38 HA 0.03 0.05 0.42 -0.51 4.44 4.43 2rn7A16 PRO 38 HB2 0.03 0.07 -0.08 -0.04 2.28 2.26 2rn7A16 PRO 38 HB3 0.02 -0.01 0.08 -0.04 2.02 2.07 2rn7A16 PRO 38 HG2 0.02 0.11 0.07 -0.04 2.03 2.19 2rn7A16 PRO 38 HG3 0.02 -0.04 0.05 -0.04 2.03 2.02 2rn7A16 PRO 38 HD2 0.04 0.23 -0.50 -0.04 3.68 3.40 2rn7A16 PRO 38 HD3 0.03 0.06 -0.01 -0.04 3.65 3.70 2rn7A16 LYS 39 H 0.05 0.18 -0.72 -0.55 8.42 7.37 2rn7A16 LYS 39 HA 0.03 0.09 0.57 -0.75 4.32 4.26 2rn7A16 LYS 39 HB2 0.04 0.14 0.14 -0.04 1.87 2.15 2rn7A16 LYS 39 HB3 0.05 0.08 0.18 -0.04 1.79 2.07 2rn7A16 LYS 39 HG2 0.04 -0.02 -0.15 -0.04 1.46 1.29 2rn7A16 LYS 39 HG3 0.03 -0.02 0.05 -0.04 1.46 1.48 2rn7A16 LYS 39 HD2 0.04 -0.03 -0.02 -0.04 1.69 1.64 2rn7A16 LYS 39 HD3 0.03 -0.05 -0.02 -0.04 1.68 1.60 2rn7A16 LYS 39 HE2 0.04 0.18 0.01 -0.04 2.99 3.18 2rn7A16 LYS 39 HE3 0.04 -0.05 -0.03 -0.04 2.99 2.91 2rn7A16 ILE 40 H 0.07 0.41 -0.00 -0.55 8.25 8.17 2rn7A16 ILE 40 HA 0.06 0.12 0.72 -0.75 4.18 4.34 2rn7A16 ILE 40 HB 0.14 -0.04 0.08 -0.04 1.89 2.03 2rn7A16 ILE 40 HG12 0.08 -0.00 -0.05 -0.04 1.49 1.48 2rn7A16 ILE 40 HG13 0.10 0.11 -0.00 -0.04 1.21 1.38 2rn7A16 ILE 40 HG23 0.16 -0.02 -0.14 -0.04 0.93 0.89 2rn7A16 ILE 40 HD13 0.20 -0.03 -0.05 -0.04 0.88 0.95 2rn7A16 GLY 41 H 0.07 0.48 0.16 -0.55 8.43 8.59 2rn7A16 GLY 41 HA2 0.05 0.02 0.30 -0.51 4.01 3.86 2rn7A16 GLY 41 HA3 0.05 0.18 0.90 -0.51 4.01 4.64 2rn7A16 CYS 42 H 0.06 0.45 0.27 -0.55 8.50 8.74 2rn7A16 CYS 42 HA 0.06 0.17 0.74 -0.75 4.58 4.80 2rn7A16 CYS 42 HB2 0.04 -0.08 0.07 -0.04 2.97 2.96 2rn7A16 CYS 42 HB3 0.18 0.11 -0.19 -0.04 2.97 3.04 2rn7A16 THR 43 H -0.00 0.13 0.13 -0.55 8.28 7.99 2rn7A16 THR 43 HA -0.01 0.20 0.53 -0.75 4.39 4.36 2rn7A16 THR 43 HB -0.05 -0.10 0.04 -0.04 4.32 4.17 2rn7A16 THR 43 HG23 -0.01 0.04 0.04 -0.04 1.22 1.26 2rn7A16 PRO 44 HA -0.02 0.12 0.33 -0.51 4.44 4.37 2rn7A16 PRO 44 HB2 0.00 -0.00 0.06 -0.04 2.28 2.31 2rn7A16 PRO 44 HB3 0.02 0.06 0.04 -0.04 2.02 2.10 2rn7A16 PRO 44 HG2 0.01 0.07 0.10 -0.04 2.03 2.17 2rn7A16 PRO 44 HG3 0.01 0.13 0.12 -0.04 2.03 2.24 2rn7A16 PRO 44 HD2 -0.01 0.07 0.22 -0.04 3.68 3.92 2rn7A16 PRO 44 HD3 -0.00 0.26 0.28 -0.04 3.65 4.15 2rn7A16 GLU 45 H -0.05 0.17 -0.17 -0.55 8.60 8.00 2rn7A16 GLU 45 HA -0.06 0.08 0.32 -0.75 4.29 3.88 2rn7A16 GLU 45 HB2 -0.08 0.01 0.02 -0.04 2.09 2.00 2rn7A16 GLU 45 HB3 -0.07 0.05 0.03 -0.04 1.99 1.95 2rn7A16 GLU 45 HG2 -0.01 0.02 0.02 -0.04 2.34 2.33 2rn7A16 GLU 45 HG3 -0.02 -0.03 0.05 -0.04 2.34 2.29 2rn7A16 THR 46 H -0.19 0.29 -0.48 -0.55 8.28 7.35 2rn7A16 THR 46 HA -0.47 0.05 0.36 -0.75 4.39 3.57 2rn7A16 THR 46 HB -0.45 0.18 0.04 -0.04 4.32 4.06 2rn7A16 THR 46 HG23 -1.12 -0.00 -0.03 -0.04 1.22 0.02 2rn7A16 LEU 47 H -0.26 0.38 -0.24 -0.55 8.37 7.71 2rn7A16 LEU 47 HA -0.15 0.04 0.39 -0.75 4.35 3.88 2rn7A16 LEU 47 HB2 -0.05 0.19 0.17 -0.04 1.64 1.91 2rn7A16 LEU 47 HB3 0.02 -0.02 -0.03 -0.04 1.64 1.58 2rn7A16 LEU 47 HG 0.05 0.01 -0.01 -0.04 1.64 1.65 2rn7A16 LEU 47 HD13 0.23 -0.00 -0.07 -0.04 0.93 1.05 2rn7A16 LEU 47 HD23 -0.05 -0.02 -0.07 -0.04 0.89 0.71 2rn7A16 ARG 48 H -0.13 0.30 -0.19 -0.55 8.46 7.90 2rn7A16 ARG 48 HA -0.04 0.03 0.34 -0.75 4.34 3.91 2rn7A16 ARG 48 HB2 -0.05 -0.02 0.08 -0.04 1.90 1.87 2rn7A16 ARG 48 HB3 -0.07 0.16 0.09 -0.04 1.80 1.94 2rn7A16 ARG 48 HG2 -0.04 -0.00 -0.14 -0.04 1.67 1.45 2rn7A16 ARG 48 HG3 -0.05 -0.02 0.03 -0.04 1.67 1.60 2rn7A16 ARG 48 HD2 -0.02 -0.03 -0.01 -0.04 3.22 3.12 2rn7A16 ARG 48 HD3 -0.02 0.02 -0.03 -0.04 3.22 3.15 2rn7A16 VAL 49 H -0.23 0.34 -0.39 -0.55 8.24 7.41 2rn7A16 VAL 49 HA -0.08 0.04 0.42 -0.75 4.13 3.76 2rn7A16 VAL 49 HB -0.52 0.19 0.18 -0.04 2.12 1.92 2rn7A16 VAL 49 HG13 -0.10 -0.01 -0.10 -0.04 0.97 0.71 2rn7A16 VAL 49 HG23 -0.19 0.08 0.03 -0.04 0.95 0.83 2rn7A16 TRP 50 H -0.28 0.48 -0.06 -0.55 7.97 7.56 2rn7A16 TRP 50 HA -0.03 0.03 0.41 -0.75 4.62 4.28 2rn7A16 TRP 50 HB2 -0.02 0.12 0.16 -0.04 3.23 3.44 2rn7A16 TRP 50 HB3 -0.02 -0.04 0.07 -0.04 3.23 3.21 2rn7A16 TRP 50 HD1 -0.08 -0.01 -0.04 -0.04 7.22 7.05 2rn7A16 TRP 50 HE1 -0.31 -0.00 -0.03 -0.04 10.20 9.82 2rn7A16 TRP 50 HE3 -0.01 0.00 -0.02 -0.04 7.59 7.53 2rn7A16 TRP 50 HZ2 -0.13 0.01 -0.05 -0.04 7.44 7.22 2rn7A16 TRP 50 HZ3 0.03 0.01 -0.12 -0.04 7.13 7.02 2rn7A16 TRP 50 HH2 0.12 0.03 -0.10 -0.04 7.19 7.19 2rn7A16 VAL 51 H 0.13 0.55 -0.17 -0.55 8.24 8.20 2rn7A16 VAL 51 HA 0.11 0.02 0.48 -0.75 4.13 3.98 2rn7A16 VAL 51 HB 0.02 0.07 0.12 -0.04 2.12 2.29 2rn7A16 VAL 51 HG13 0.02 -0.01 -0.07 -0.04 0.97 0.88 2rn7A16 VAL 51 HG23 0.06 0.08 -0.01 -0.04 0.95 1.04 2rn7A16 ARG 52 H 0.04 0.66 -0.16 -0.55 8.46 8.45 2rn7A16 ARG 52 HA 0.03 0.01 0.34 -0.75 4.34 3.96 2rn7A16 ARG 52 HB2 -0.00 0.11 0.14 -0.04 1.90 2.10 2rn7A16 ARG 52 HB3 0.01 0.09 0.12 -0.04 1.80 1.97 2rn7A16 ARG 52 HG2 0.01 -0.02 -0.07 -0.04 1.67 1.54 2rn7A16 ARG 52 HG3 0.00 -0.02 0.02 -0.04 1.67 1.64 2rn7A16 ARG 52 HD2 -0.01 -0.02 -0.03 -0.04 3.22 3.12 2rn7A16 ARG 52 HD3 -0.01 -0.01 -0.04 -0.04 3.22 3.13 2rn7A16 GLN 53 H 0.09 0.48 -0.30 -0.55 8.47 8.19 2rn7A16 GLN 53 HA 0.05 0.02 0.47 -0.75 4.36 4.15 2rn7A16 GLN 53 HB2 0.14 0.21 0.18 -0.04 2.15 2.64 2rn7A16 GLN 53 HB3 0.08 -0.06 0.03 -0.04 2.02 2.02 2rn7A16 GLN 53 HG2 0.07 -0.05 0.02 -0.04 2.40 2.40 2rn7A16 GLN 53 HG3 0.11 0.35 0.08 -0.04 2.39 2.89 2rn7A16 GLN 53 HE21 0.08 0.00 -0.04 -0.04 6.97 6.97 2rn7A16 GLN 53 HE22 0.14 -0.03 -0.03 -0.04 7.69 7.72 2rn7A16 HIS 54 H 0.17 0.42 -0.19 -0.55 8.41 8.26 2rn7A16 HIS 54 HA 0.02 -0.00 0.40 -0.75 4.63 4.29 2rn7A16 HIS 54 HB2 0.03 -0.03 0.12 -0.04 3.26 3.35 2rn7A16 HIS 54 HB3 0.03 0.14 0.18 -0.04 3.20 3.51 2rn7A16 HIS 54 HD2 0.00 -0.04 0.00 -0.04 6.97 6.89 2rn7A16 HIS 54 HE1 -0.00 0.02 -0.04 -0.04 7.75 7.68 2rn7A16 GLU 55 H 0.11 0.62 -0.06 -0.55 8.60 8.72 2rn7A16 GLU 55 HA -0.02 0.23 0.34 -0.75 4.29 4.09 2rn7A16 GLU 55 HB2 0.03 -0.01 0.03 -0.04 2.09 2.10 2rn7A16 GLU 55 HB3 0.01 -0.01 0.03 -0.04 1.99 1.99 2rn7A16 GLU 55 HG2 0.10 0.15 0.01 -0.04 2.34 2.56 2rn7A16 GLU 55 HG3 0.04 -0.07 -0.03 -0.04 2.34 2.24 2rn7A16 ARG 56 H 0.00 0.34 -0.51 -0.55 8.46 7.74 2rn7A16 ARG 56 HA -0.02 0.05 0.51 -0.75 4.34 4.12 2rn7A16 ARG 56 HB2 0.00 0.17 0.09 -0.04 1.90 2.12 2rn7A16 ARG 56 HB3 -0.00 0.03 0.06 -0.04 1.80 1.85 2rn7A16 ARG 56 HG2 -0.01 -0.04 -0.08 -0.04 1.67 1.51 2rn7A16 ARG 56 HG3 -0.00 -0.04 0.01 -0.04 1.67 1.59 2rn7A16 ARG 56 HD2 -0.00 -0.03 -0.03 -0.04 3.22 3.12 2rn7A16 ARG 56 HD3 0.00 0.00 -0.04 -0.04 3.22 3.14 2rn7A16 ASP 57 H -0.04 0.55 -0.10 -0.55 8.40 8.26 2rn7A16 ASP 57 HA -0.04 -0.01 0.37 -0.75 4.63 4.20 2rn7A16 ASP 57 HB2 -0.02 -0.05 0.10 -0.04 2.71 2.69 2rn7A16 ASP 57 HB3 -0.08 0.08 0.20 -0.04 2.70 2.85 2rn7A16 THR 58 H -0.20 0.81 -0.16 -0.55 8.28 8.18 2rn7A16 THR 58 HA -0.10 0.09 0.89 -0.75 4.39 4.51 2rn7A16 THR 58 HB -0.47 0.05 0.18 -0.04 4.32 4.04 2rn7A16 THR 58 HG23 -0.08 -0.02 -0.03 -0.04 1.22 1.05 2rn7A16 GLY 59 H -0.05 0.00 -0.11 -0.55 8.43 7.73 2rn7A16 GLY 59 HA2 -0.03 -0.06 0.26 -0.51 4.01 3.67 2rn7A16 GLY 59 HA3 -0.03 0.29 0.76 -0.51 4.01 4.52 2rn7A16 GLY 60 H -0.03 -0.01 0.08 -0.55 8.43 7.92 2rn7A16 GLY 60 HA2 -0.01 -0.01 0.38 -0.51 4.01 3.85 2rn7A16 GLY 60 HA3 -0.01 0.22 1.00 -0.51 4.01 4.71 2rn7A16 ASP 61 H -0.01 0.25 0.02 -0.55 8.40 8.11 2rn7A16 ASP 61 HA -0.01 -0.02 0.30 -0.75 4.63 4.15 2rn7A16 ASP 61 HB2 -0.02 0.46 -0.13 -0.04 2.71 2.98 2rn7A16 ASP 61 HB3 -0.01 0.18 0.27 -0.04 2.70 3.09 2rn7A16 ASP 62 H -0.01 0.20 -1.09 -0.55 8.40 6.96 2rn7A16 ASP 62 HA -0.01 0.01 0.40 -0.75 4.63 4.27 2rn7A16 ASP 62 HB2 -0.01 -0.04 0.12 -0.04 2.71 2.74 2rn7A16 ASP 62 HB3 -0.00 0.00 0.03 -0.04 2.70 2.68 2rn7A16 GLY 63 H -0.00 0.19 0.20 -0.55 8.43 8.27 2rn7A16 GLY 63 HA2 -0.00 0.07 0.47 -0.51 4.01 4.04 2rn7A16 GLY 63 HA3 -0.00 -0.00 0.34 -0.51 4.01 3.84 2rn7A16 GLY 64 H -0.00 0.29 0.12 -0.55 8.43 8.30 2rn7A16 GLY 64 HA2 -0.00 0.12 0.40 -0.51 4.01 4.02 2rn7A16 GLY 64 HA3 -0.00 0.02 0.39 -0.51 4.01 3.91 2rn7A16 LEU 65 H 0.00 0.16 0.15 -0.55 8.37 8.14 2rn7A16 LEU 65 HA 0.00 0.16 0.53 -0.75 4.35 4.28 2rn7A16 LEU 65 HB2 0.00 0.02 0.12 -0.04 1.64 1.74 2rn7A16 LEU 65 HB3 0.00 -0.01 0.09 -0.04 1.64 1.69 2rn7A16 LEU 65 HG 0.00 0.02 0.11 -0.04 1.64 1.72 2rn7A16 LEU 65 HD13 0.00 0.01 0.02 -0.04 0.93 0.92 2rn7A16 LEU 65 HD23 0.00 -0.00 -0.13 -0.04 0.89 0.72 2rn7A16 THR 66 H 0.00 0.01 -0.16 -0.55 8.28 7.58 2rn7A16 THR 66 HA 0.00 0.13 0.54 -0.75 4.39 4.30 2rn7A16 THR 66 HB 0.00 0.04 -0.02 -0.04 4.32 4.30 2rn7A16 THR 66 HG23 0.00 0.00 -0.01 -0.04 1.22 1.17 2rn7A16 THR 67 H 0.00 0.35 0.20 -0.55 8.28 8.28 2rn7A16 THR 67 HA 0.00 0.11 0.65 -0.75 4.39 4.40 2rn7A16 THR 67 HB 0.00 -0.10 0.04 -0.04 4.32 4.22 2rn7A16 THR 67 HG23 0.00 0.06 0.00 -0.04 1.22 1.24 2rn7A16 ALA 68 H 0.00 0.27 0.18 -0.55 8.40 8.31 2rn7A16 ALA 68 HA 0.00 0.09 0.53 -0.75 4.34 4.21 2rn7A16 ALA 68 HB3 0.00 0.04 0.09 -0.04 1.41 1.51 2rn7A16 GLU 69 H 0.00 0.04 -0.46 -0.55 8.60 7.63 2rn7A16 GLU 69 HA 0.01 0.21 0.31 -0.75 4.29 4.06 2rn7A16 GLU 69 HB2 0.01 -0.02 -0.04 -0.04 2.09 1.99 2rn7A16 GLU 69 HB3 0.01 0.08 0.10 -0.04 1.99 2.13 2rn7A16 GLU 69 HG2 0.00 0.07 0.02 -0.04 2.34 2.39 2rn7A16 GLU 69 HG3 0.00 -0.15 0.03 -0.04 2.34 2.18 2rn7A16 ARG 70 H 0.01 -0.03 -0.67 -0.55 8.46 7.22 2rn7A16 ARG 70 HA 0.01 0.26 0.87 -0.75 4.34 4.73 2rn7A16 ARG 70 HB2 0.01 0.00 -0.06 -0.04 1.90 1.81 2rn7A16 ARG 70 HB3 0.01 -0.00 0.03 -0.04 1.80 1.79 2rn7A16 ARG 70 HG2 0.01 -0.01 -0.25 -0.04 1.67 1.38 2rn7A16 ARG 70 HG3 0.01 0.02 -0.01 -0.04 1.67 1.65 2rn7A16 ARG 70 HD2 0.00 -0.01 -0.03 -0.04 3.22 3.14 2rn7A16 ARG 70 HD3 0.00 -0.01 -0.04 -0.04 3.22 3.13 2rn7A16 GLN 71 H 0.00 -0.00 -0.04 -0.55 8.47 7.89 2rn7A16 GLN 71 HA 0.01 0.12 0.49 -0.75 4.36 4.22 2rn7A16 GLN 71 HB2 0.00 -0.01 0.08 -0.04 2.15 2.18 2rn7A16 GLN 71 HB3 0.00 0.00 0.06 -0.04 2.02 2.04 2rn7A16 GLN 71 HG2 0.00 -0.02 0.02 -0.04 2.40 2.36 2rn7A16 GLN 71 HG3 0.00 0.01 -0.00 -0.04 2.39 2.36 2rn7A16 GLN 71 HE21 0.00 -0.01 -0.06 -0.04 6.97 6.87 2rn7A16 GLN 71 HE22 0.00 0.01 -0.06 -0.04 7.69 7.60 2rn7A16 ARG 72 H 0.01 0.49 -0.11 -0.55 8.46 8.29 2rn7A16 ARG 72 HA 0.01 0.07 0.90 -0.75 4.34 4.55 2rn7A16 ARG 72 HB2 0.01 0.17 0.11 -0.04 1.90 2.15 2rn7A16 ARG 72 HB3 0.01 -0.05 -0.05 -0.04 1.80 1.66 2rn7A16 ARG 72 HG2 0.00 -0.08 -0.07 -0.04 1.67 1.48 2rn7A16 ARG 72 HG3 0.00 -0.02 -0.01 -0.04 1.67 1.60 2rn7A16 ARG 72 HD2 0.00 -0.03 0.01 -0.04 3.22 3.16 2rn7A16 ARG 72 HD3 0.00 0.10 -0.11 -0.04 3.22 3.18 2rn7A16 LEU 73 H 0.01 0.14 -0.03 -0.55 8.37 7.93 2rn7A16 LEU 73 HA 0.01 0.18 0.35 -0.75 4.35 4.14 2rn7A16 LEU 73 HB2 0.01 -0.14 0.04 -0.04 1.64 1.51 2rn7A16 LEU 73 HB3 0.01 -0.03 -0.15 -0.04 1.64 1.43 2rn7A16 LEU 73 HG 0.01 0.05 -0.03 -0.04 1.64 1.63 2rn7A16 LEU 73 HD13 0.01 -0.02 0.02 -0.04 0.93 0.90 2rn7A16 LEU 73 HD23 0.01 0.02 -0.06 -0.04 0.89 0.82 2rn7A16 LYS 74 H 0.01 -0.03 -0.10 -0.55 8.42 7.74 2rn7A16 LYS 74 HA 0.01 -0.10 0.31 -0.75 4.32 3.78 2rn7A16 LYS 74 HB2 0.01 -0.06 -0.25 -0.04 1.87 1.53 2rn7A16 LYS 74 HB3 0.01 0.27 0.08 -0.04 1.79 2.11 2rn7A16 LYS 74 HG2 0.01 0.03 -0.10 -0.04 1.46 1.35 2rn7A16 LYS 74 HG3 0.01 -0.07 -0.03 -0.04 1.46 1.33 2rn7A16 LYS 74 HD2 0.01 -0.02 -0.03 -0.04 1.69 1.60 2rn7A16 LYS 74 HD3 0.01 -0.03 -0.05 -0.04 1.68 1.56 2rn7A16 LYS 74 HE2 0.01 0.12 -0.00 -0.04 2.99 3.07 2rn7A16 LYS 74 HE3 0.01 -0.01 0.00 -0.04 2.99 2.95 2rn7A16 GLU 75 H 0.01 0.01 0.02 -0.55 8.60 8.09 2rn7A16 GLU 75 HA 0.01 0.01 0.34 -0.75 4.29 3.89 2rn7A16 GLU 75 HB2 0.01 0.30 0.26 -0.04 2.09 2.63 2rn7A16 GLU 75 HB3 0.02 -0.00 0.07 -0.04 1.99 2.03 2rn7A16 GLU 75 HG2 0.01 0.01 -0.02 -0.04 2.34 2.30 2rn7A16 GLU 75 HG3 0.01 -0.02 0.02 -0.04 2.34 2.31 2rn7A16 PRO 76 HA 0.01 0.02 0.25 -0.51 4.44 4.21 2rn7A16 PRO 76 HB2 0.01 0.03 0.07 -0.04 2.28 2.35 2rn7A16 PRO 76 HB3 0.01 0.08 0.04 -0.04 2.02 2.11 2rn7A16 PRO 76 HG2 0.01 0.05 0.06 -0.04 2.03 2.11 2rn7A16 PRO 76 HG3 0.01 -0.01 0.04 -0.04 2.03 2.03 2rn7A16 PRO 76 HD2 0.01 0.14 0.12 -0.04 3.68 3.91 2rn7A16 PRO 76 HD3 0.01 -0.04 0.17 -0.04 3.65 3.75 2rn7A16 GLU 77 H 0.02 0.21 0.25 -0.55 8.60 8.53 2rn7A16 GLU 77 HA 0.02 0.16 0.78 -0.75 4.29 4.49 2rn7A16 GLU 77 HB2 0.02 -0.05 0.11 -0.04 2.09 2.13 2rn7A16 GLU 77 HB3 0.02 0.11 0.10 -0.04 1.99 2.19 2rn7A16 GLU 77 HG2 0.02 0.08 0.13 -0.04 2.34 2.53 2rn7A16 GLU 77 HG3 0.02 -0.02 -0.14 -0.04 2.34 2.16 2rn7A16 ARG 78 H 0.01 0.10 0.05 -0.55 8.46 8.07 2rn7A16 ARG 78 HA 0.01 0.15 0.90 -0.75 4.34 4.65 2rn7A16 ARG 78 HB2 0.01 0.04 0.07 -0.04 1.90 1.98 2rn7A16 ARG 78 HB3 0.01 0.03 -0.14 -0.04 1.80 1.66 2rn7A16 ARG 78 HG2 0.01 -0.07 0.07 -0.04 1.67 1.64 2rn7A16 ARG 78 HG3 0.01 0.02 -0.09 -0.04 1.67 1.57 2rn7A16 ARG 78 HD2 0.01 0.04 -0.01 -0.04 3.22 3.22 2rn7A16 ARG 78 HD3 0.01 -0.01 -0.02 -0.04 3.22 3.16 2rn7A16 GLU 79 H 0.01 0.12 0.12 -0.55 8.60 8.30 2rn7A16 GLU 79 HA 0.01 0.23 0.83 -0.75 4.29 4.61 2rn7A16 GLU 79 HB2 0.01 -0.01 -0.05 -0.04 2.09 2.00 2rn7A16 GLU 79 HB3 0.01 -0.03 0.11 -0.04 1.99 2.04 2rn7A16 GLU 79 HG2 0.01 0.02 -0.03 -0.04 2.34 2.30 2rn7A16 GLU 79 HG3 0.01 0.06 -0.13 -0.04 2.34 2.24 2rn7A16 ASN 80 H 0.01 0.20 0.07 -0.55 8.53 8.26 2rn7A16 ASN 80 HA 0.01 0.12 0.69 -0.75 4.76 4.82 2rn7A16 ASN 80 HB2 0.01 0.04 0.23 -0.04 2.88 3.11 2rn7A16 ASN 80 HB3 0.01 0.02 0.11 -0.04 2.79 2.89 2rn7A16 ASN 80 HD21 0.01 -0.02 0.10 -0.04 7.03 7.07 2rn7A16 ASN 80 HD22 0.01 0.05 0.02 -0.04 7.74 7.78 2rn7A16 ARG 81 H 0.00 0.54 0.02 -0.55 8.46 8.47 2rn7A16 ARG 81 HA 0.00 0.19 0.68 -0.75 4.34 4.47 2rn7A16 ARG 81 HB2 0.00 0.03 0.08 -0.04 1.90 1.97 2rn7A16 ARG 81 HB3 0.00 -0.02 -0.04 -0.04 1.80 1.71 2rn7A16 ARG 81 HG2 0.00 0.12 0.03 -0.04 1.67 1.78 2rn7A16 ARG 81 HG3 0.00 0.01 -0.02 -0.04 1.67 1.62 2rn7A16 ARG 81 HD2 0.00 0.03 0.02 -0.04 3.22 3.23 2rn7A16 ARG 81 HD3 -0.00 0.01 -0.03 -0.04 3.22 3.16 2rn7A16 GLU 82 H 0.00 0.10 -0.09 -0.55 8.60 8.06 2rn7A16 GLU 82 HA 0.00 0.16 0.51 -0.75 4.29 4.20 2rn7A16 GLU 82 HB2 0.00 -0.00 0.08 -0.04 2.09 2.13 2rn7A16 GLU 82 HB3 0.00 0.04 0.19 -0.04 1.99 2.19 2rn7A16 GLU 82 HG2 0.00 0.03 0.04 -0.04 2.34 2.37 2rn7A16 GLU 82 HG3 0.00 0.04 0.03 -0.04 2.34 2.37 2rn7A16 LEU 83 H 0.00 0.14 -1.12 -0.55 8.37 6.84 2rn7A16 LEU 83 HA 0.00 0.19 0.70 -0.75 4.35 4.49 2rn7A16 LEU 83 HB2 0.00 -0.05 -0.09 -0.04 1.64 1.46 2rn7A16 LEU 83 HB3 0.00 0.08 -0.00 -0.04 1.64 1.68 2rn7A16 LEU 83 HG 0.00 -0.03 0.13 -0.04 1.64 1.71 2rn7A16 LEU 83 HD13 0.00 0.00 0.00 -0.04 0.93 0.90 2rn7A16 LEU 83 HD23 0.00 0.01 0.02 -0.04 0.89 0.89 2rn7A16 ARG 84 H 0.00 0.11 -0.47 -0.55 8.46 7.55 2rn7A16 ARG 84 HA 0.00 0.13 0.41 -0.75 4.34 4.13 2rn7A16 ARG 84 HB2 -0.00 -0.01 0.00 -0.04 1.90 1.85 2rn7A16 ARG 84 HB3 0.00 0.06 0.08 -0.04 1.80 1.89 2rn7A16 ARG 84 HG2 -0.00 0.02 0.17 -0.04 1.67 1.82 2rn7A16 ARG 84 HG3 -0.00 -0.03 0.15 -0.04 1.67 1.74 2rn7A16 ARG 84 HD2 -0.00 -0.04 0.02 -0.04 3.22 3.15 2rn7A16 ARG 84 HD3 -0.00 -0.03 0.01 -0.04 3.22 3.16 2rn7A16 ARG 85 H 0.00 0.32 0.29 -0.55 8.46 8.52 2rn7A16 ARG 85 HA -0.00 0.22 0.73 -0.75 4.34 4.54 2rn7A16 ARG 85 HB2 -0.00 0.07 0.04 -0.04 1.90 1.97 2rn7A16 ARG 85 HB3 -0.00 -0.20 0.11 -0.04 1.80 1.67 2rn7A16 ARG 85 HG2 -0.00 -0.00 -0.02 -0.04 1.67 1.61 2rn7A16 ARG 85 HG3 -0.00 0.04 0.07 -0.04 1.67 1.74 2rn7A16 ARG 85 HD2 -0.00 0.02 -0.18 -0.04 3.22 3.02 2rn7A16 ARG 85 HD3 -0.00 -0.01 -1.02 -0.04 3.22 2.15 2rn7A16 SER 86 H -0.00 0.18 0.14 -0.55 8.46 8.23 2rn7A16 SER 86 HA -0.00 0.17 0.44 -0.75 4.49 4.35 2rn7A16 SER 86 HB2 -0.00 -0.02 0.08 -0.04 3.95 3.97 2rn7A16 SER 86 HB3 -0.00 0.04 0.09 -0.04 3.93 4.02 2rn7A16 ASN 87 H -0.00 -0.02 -0.25 -0.55 8.53 7.72 2rn7A16 ASN 87 HA -0.00 0.22 0.69 -0.75 4.76 4.91 2rn7A16 ASN 87 HB2 -0.00 0.03 0.12 -0.04 2.88 2.98 2rn7A16 ASN 87 HB3 -0.00 -0.01 0.01 -0.04 2.79 2.75 2rn7A16 ASN 87 HD21 -0.00 -0.03 0.01 -0.04 7.03 6.97 2rn7A16 ASN 87 HD22 -0.00 0.03 -0.00 -0.04 7.74 7.73 2rn7A16 ASP 88 H -0.00 0.19 -0.50 -0.55 8.40 7.54 2rn7A16 ASP 88 HA 0.00 0.12 0.92 -0.75 4.63 4.92 2rn7A16 ASP 88 HB2 0.00 -0.20 0.24 -0.04 2.71 2.70 2rn7A16 ASP 88 HB3 0.00 0.14 0.03 -0.04 2.70 2.83 2rn7A16 ILE 89 H 0.00 0.13 0.11 -0.55 8.25 7.94 2rn7A16 ILE 89 HA 0.00 0.21 0.78 -0.75 4.18 4.41 2rn7A16 ILE 89 HB 0.00 -0.13 0.12 -0.04 1.89 1.83 2rn7A16 ILE 89 HG12 -0.00 0.02 0.04 -0.04 1.49 1.51 2rn7A16 ILE 89 HG13 0.00 0.03 -0.17 -0.04 1.21 1.03 2rn7A16 ILE 89 HG23 -0.00 0.02 -0.16 -0.04 0.93 0.75 2rn7A16 ILE 89 HD13 -0.00 -0.00 -0.02 -0.04 0.88 0.82 2rn7A16 LEU 90 H 0.00 0.09 0.08 -0.55 8.37 8.00 2rn7A16 LEU 90 HA 0.01 0.04 0.32 -0.75 4.35 3.97 2rn7A16 LEU 90 HB2 0.00 0.16 -0.10 -0.04 1.64 1.66 2rn7A16 LEU 90 HB3 0.01 0.01 0.07 -0.04 1.64 1.69 2rn7A16 LEU 90 HG 0.01 0.11 0.05 -0.04 1.64 1.77 2rn7A16 LEU 90 HD13 0.00 -0.02 -0.06 -0.04 0.93 0.81 2rn7A16 LEU 90 HD23 0.00 -0.01 -0.01 -0.04 0.89 0.84 2rn7A16 ARG 91 H 0.01 0.08 -0.01 -0.55 8.46 7.99 2rn7A16 ARG 91 HA 0.01 0.17 0.65 -0.75 4.34 4.41 2rn7A16 ARG 91 HB2 0.01 -0.02 0.10 -0.04 1.90 1.94 2rn7A16 ARG 91 HB3 0.01 0.01 -0.02 -0.04 1.80 1.75 2rn7A16 ARG 91 HG2 0.00 0.08 -0.11 -0.04 1.67 1.61 2rn7A16 ARG 91 HG3 0.00 -0.07 -0.09 -0.04 1.67 1.48 2rn7A16 ARG 91 HD2 0.00 -0.01 -0.03 -0.04 3.22 3.15 2rn7A16 ARG 91 HD3 0.00 0.06 -0.03 -0.04 3.22 3.21 2rn7A16 LEU 92 H 0.01 0.24 0.05 -0.55 8.37 8.13 2rn7A16 LEU 92 HA 0.01 0.02 0.35 -0.75 4.35 3.97 2rn7A16 LEU 92 HB2 0.02 0.18 0.30 -0.04 1.64 2.10 2rn7A16 LEU 92 HB3 0.02 -0.03 0.04 -0.04 1.64 1.63 2rn7A16 LEU 92 HG 0.01 -0.03 -0.29 -0.04 1.64 1.29 2rn7A16 LEU 92 HD13 0.01 0.01 -0.06 -0.04 0.93 0.85 2rn7A16 LEU 92 HD23 0.01 0.00 -0.03 -0.04 0.89 0.83 2rn7A16 ALA 93 H 0.02 0.40 -0.08 -0.55 8.40 8.20 2rn7A16 ALA 93 HA 0.02 0.14 0.35 -0.75 4.34 4.09 2rn7A16 ALA 93 HB3 0.03 -0.00 -0.01 -0.04 1.41 1.39 2rn7A16 SER 94 H 0.04 -0.01 0.14 -0.55 8.46 8.09 2rn7A16 SER 94 HA 0.04 0.16 0.65 -0.75 4.49 4.59 2rn7A16 SER 94 HB2 0.05 0.24 0.08 -0.04 3.95 4.28 2rn7A16 SER 94 HB3 0.03 0.17 -0.09 -0.04 3.93 3.99 2rn7A16 ALA 95 H 0.07 0.04 0.15 -0.55 8.40 8.12 2rn7A16 ALA 95 HA 0.08 0.01 0.32 -0.75 4.34 4.01 2rn7A16 ALA 95 HB3 0.06 0.07 0.06 -0.04 1.41 1.56 2rn7A16 TYR 96 H 0.15 0.07 -0.64 -0.55 8.29 7.33 2rn7A16 TYR 96 HA 0.10 0.00 0.41 -0.75 4.56 4.32 2rn7A16 TYR 96 HB2 0.05 0.20 -0.34 -0.04 3.06 2.92 2rn7A16 TYR 96 HB3 0.04 0.03 -0.20 -0.04 2.98 2.81 2rn7A16 TYR 96 HD2 0.06 0.03 -0.08 -0.04 7.15 7.12 2rn7A16 TYR 96 HE2 0.08 -0.07 -0.05 -0.04 6.85 6.77 2rn7A16 PHE 97 H -0.19 0.13 0.06 -0.55 8.34 7.79 2rn7A16 PHE 97 HA -0.10 0.11 0.49 -0.75 4.62 4.36 2rn7A16 PHE 97 HB2 -0.10 0.00 0.10 -0.04 3.15 3.11 2rn7A16 PHE 97 HB3 -0.20 -0.06 0.21 -0.04 3.06 2.97 2rn7A16 PHE 97 HD2 -0.19 -0.01 0.00 -0.04 7.28 7.03 2rn7A16 PHE 97 HE2 -0.26 0.00 -0.03 -0.04 7.38 7.05 2rn7A16 PHE 97 HZ -0.15 0.01 -0.03 -0.04 7.32 7.10 2rn7A16 ALA 98 H -0.28 0.15 0.10 -0.55 8.40 7.82 2rn7A16 ALA 98 HA -0.21 0.19 0.71 -0.75 4.34 4.27 2rn7A16 ALA 98 HB3 -0.32 0.02 -0.08 -0.04 1.41 0.99 2rn7A16 LYS 99 H 0.06 0.21 0.02 -0.55 8.42 8.16 2rn7A16 LYS 99 HA 0.57 0.11 0.67 -0.75 4.32 4.92 2rn7A16 LYS 99 HB2 0.27 0.02 0.06 -0.04 1.87 2.18 2rn7A16 LYS 99 HB3 0.12 0.01 0.21 -0.04 1.79 2.09 2rn7A16 LYS 99 HG2 0.11 -0.01 -0.08 -0.04 1.46 1.44 2rn7A16 LYS 99 HG3 0.15 0.01 -0.00 -0.04 1.46 1.57 2rn7A16 LYS 99 HD2 0.05 0.01 0.00 -0.04 1.69 1.72 2rn7A16 LYS 99 HD3 0.06 -0.00 0.03 -0.04 1.68 1.72 2rn7A16 LYS 99 HE2 0.03 -0.01 -0.02 -0.04 2.99 2.95 2rn7A16 LYS 99 HE3 0.01 0.00 -0.02 -0.04 2.99 2.94 2rn7A16 ALA 100 H 0.27 0.50 0.23 -0.55 8.40 8.85 2rn7A16 ALA 100 HA 0.13 0.09 0.37 -0.75 4.34 4.18 2rn7A16 ALA 100 HB3 0.17 0.04 -0.13 -0.04 1.41 1.45 2rn7A16 GLU 101 H 0.09 0.21 0.03 -0.55 8.60 8.38 2rn7A16 GLU 101 HA -0.06 0.15 0.90 -0.75 4.29 4.52 2rn7A16 GLU 101 HB2 0.03 0.01 0.18 -0.04 2.09 2.27 2rn7A16 GLU 101 HB3 -0.01 0.07 0.06 -0.04 1.99 2.08 2rn7A16 GLU 101 HG2 0.01 0.04 -0.03 -0.04 2.34 2.32 2rn7A16 GLU 101 HG3 0.04 -0.06 -0.06 -0.04 2.34 2.22 2rn7A16 PHE 102 H -0.20 0.31 -0.12 -0.55 8.34 7.77 2rn7A16 PHE 102 HA 0.04 0.19 0.67 -0.75 4.62 4.76 2rn7A16 PHE 102 HB2 0.04 0.02 0.01 -0.04 3.15 3.17 2rn7A16 PHE 102 HB3 0.05 0.01 -0.06 -0.04 3.06 3.01 2rn7A16 PHE 102 HD2 0.04 0.00 -0.15 -0.04 7.28 7.13 2rn7A16 PHE 102 HE2 0.00 0.05 0.06 -0.04 7.38 7.46 2rn7A16 PHE 102 HZ -0.01 -0.02 0.05 -0.04 7.32 7.30 2rn7A16 ASP 103 H -0.82 0.06 0.02 -0.55 8.40 7.11 2rn7A16 ASP 103 HA -0.04 0.06 0.60 -0.75 4.63 4.50 2rn7A16 ASP 103 HB2 -0.36 0.01 0.11 -0.04 2.71 2.43 2rn7A16 ASP 103 HB3 -0.35 0.00 0.20 -0.04 2.70 2.51 2rn7A16 ARG 104 H 0.03 0.28 0.27 -0.55 8.46 8.49 2rn7A16 ARG 104 HA 0.03 0.13 0.51 -0.75 4.34 4.25 2rn7A16 ARG 104 HB2 0.03 -0.03 0.12 -0.04 1.90 1.98 2rn7A16 ARG 104 HB3 0.01 0.06 -0.21 -0.04 1.80 1.62 2rn7A16 ARG 104 HG2 0.05 0.19 -0.23 -0.04 1.67 1.64 2rn7A16 ARG 104 HG3 0.05 -0.03 -0.16 -0.04 1.67 1.49 2rn7A16 ARG 104 HD2 0.04 -0.06 -0.03 -0.04 3.22 3.13 2rn7A16 ARG 104 HD3 0.03 0.09 -0.07 -0.04 3.22 3.23 2rn7A16 LEU 105 H 0.06 0.01 0.11 -0.55 8.37 8.00 2rn7A16 LEU 105 HA 0.10 0.22 0.96 -0.75 4.35 4.87 2rn7A16 LEU 105 HB2 0.04 0.03 0.05 -0.04 1.64 1.72 2rn7A16 LEU 105 HB3 0.06 0.06 0.03 -0.04 1.64 1.74 2rn7A16 LEU 105 HG 0.07 -0.06 0.14 -0.04 1.64 1.74 2rn7A16 LEU 105 HD13 0.06 -0.00 0.13 -0.04 0.93 1.07 2rn7A16 LEU 105 HD23 0.06 0.01 0.03 -0.04 0.89 0.95 2rn7A16 TRP 106 H 0.26 0.23 0.05 -0.55 7.97 7.96 2rn7A16 TRP 106 HA -0.00 0.07 0.59 -0.75 4.62 4.53 2rn7A16 TRP 106 HB2 -0.00 0.02 0.00 -0.04 3.23 3.20 2rn7A16 TRP 106 HB3 -0.00 0.02 0.10 -0.04 3.23 3.30 2rn7A16 TRP 106 HD1 -0.01 0.01 -0.05 -0.04 7.22 7.14 2rn7A16 TRP 106 HE1 -0.00 0.02 -0.05 -0.04 10.20 10.12 2rn7A16 TRP 106 HE3 0.00 0.02 -0.16 -0.04 7.59 7.41 2rn7A16 TRP 106 HZ2 -0.00 0.04 -0.03 -0.04 7.44 7.41 2rn7A16 TRP 106 HZ3 0.00 0.02 -0.03 -0.04 7.13 7.08 2rn7A16 TRP 106 HH2 -0.00 0.07 -0.01 -0.04 7.19 7.21 2rn7A16 LYS 107 H -0.67 0.20 0.04 -0.55 8.42 7.44 2rn7A16 LYS 107 HA -0.61 0.05 0.50 -0.75 4.32 3.51 2rn7A16 LYS 107 HB2 -0.12 0.12 -0.18 -0.04 1.87 1.65 2rn7A16 LYS 107 HB3 -0.20 0.01 0.05 -0.04 1.79 1.61 2rn7A16 LYS 107 HG2 -0.10 0.00 -0.03 -0.04 1.46 1.29 2rn7A16 LYS 107 HG3 -0.20 -0.03 -0.17 -0.04 1.46 1.01 2rn7A16 LYS 107 HD2 -0.24 -0.08 0.04 -0.04 1.69 1.37 2rn7A16 LYS 107 HD3 -0.07 0.06 0.05 -0.04 1.68 1.67 2rn7A16 LYS 107 HE2 -0.06 0.01 -0.02 -0.04 2.99 2.89 2rn7A16 LYS 107 HE3 -0.11 -0.04 -0.07 -0.04 2.99 2.74 2rn7A16 LYS 108 H -1.39 0.21 -0.02 -0.55 8.42 6.67 2rn7A16 LYS 108 HA -0.35 0.22 0.45 -0.75 4.32 3.89 2rn7A16 LYS 108 HB2 -0.56 -0.01 0.00 -0.04 1.87 1.26 2rn7A16 LYS 108 HB3 -0.19 0.03 0.07 -0.04 1.79 1.66 2rn7A16 LYS 108 HG2 -0.29 0.11 0.05 -0.04 1.46 1.29 2rn7A16 LYS 108 HG3 -0.73 -0.13 -0.43 -0.04 1.46 0.13 2rn7A16 LYS 108 HD2 0.05 -0.02 -0.04 -0.04 1.69 1.64 2rn7A16 LYS 108 HD3 -0.05 0.01 -0.00 -0.04 1.68 1.60 2rn7A16 LYS 108 HE2 0.02 0.00 -0.02 -0.04 2.99 2.96 2rn7A16 LYS 108 HE3 -0.09 0.03 -0.01 -0.04 2.99 2.89