============================================================================= 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 16.763 -11.757 15.025 -99.200 -91.000 TYR 26 0.840 29.091 6.137 18.525 -99.200 -91.000 TRP 30 1.040 33.504 -1.128 8.856 -99.200 -91.000 TRP6 30 1.020 32.803 -3.240 8.072 -99.200 -91.000 TRP 50 1.040 18.275 -7.320 9.613 -99.200 -91.000 TRP6 50 1.020 18.366 -7.684 11.944 -99.200 -91.000 HIS 54 0.900 16.875 2.020 6.211 -99.200 -91.000 TYR 96 0.840 17.334 -0.916 -53.021 -99.200 -91.000 PHE 97 1.000 22.779 -6.186 -52.742 -99.200 -91.000 PHE 102 1.000 24.735 -9.082 -66.954 -99.200 -91.000 TRP 106 1.040 36.207 -7.421 -55.767 -99.200 -91.000 TRP6 106 1.020 34.549 -6.083 -54.751 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2rn7A12 MET 1 HA -0.01 -0.11 0.24 -0.75 4.52 3.88 2rn7A12 MET 1 HB2 -0.01 0.00 0.13 -0.04 2.15 2.24 2rn7A12 MET 1 HB3 -0.01 0.02 0.03 -0.04 2.03 2.04 2rn7A12 MET 1 HG2 -0.01 -0.01 0.04 -0.04 2.63 2.62 2rn7A12 MET 1 HG3 -0.00 -0.01 0.05 -0.04 2.56 2.56 2rn7A12 MET 1 HE3 -0.00 -0.00 0.01 -0.04 2.10 2.07 2rn7A12 THR 2 H -0.01 0.05 0.15 -0.55 8.28 7.92 2rn7A12 THR 2 HA -0.02 0.25 0.91 -0.75 4.39 4.77 2rn7A12 THR 2 HB -0.02 0.07 -0.06 -0.04 4.32 4.27 2rn7A12 THR 2 HG23 -0.02 -0.01 -0.06 -0.04 1.22 1.09 2rn7A12 LYS 3 H -0.02 0.06 0.13 -0.55 8.42 8.04 2rn7A12 LYS 3 HA -0.04 0.19 1.00 -0.75 4.32 4.72 2rn7A12 LYS 3 HB2 -0.02 0.00 0.09 -0.04 1.87 1.91 2rn7A12 LYS 3 HB3 -0.02 0.04 0.03 -0.04 1.79 1.80 2rn7A12 LYS 3 HG2 -0.01 -0.08 0.13 -0.04 1.46 1.46 2rn7A12 LYS 3 HG3 -0.01 0.05 -0.10 -0.04 1.46 1.36 2rn7A12 LYS 3 HD2 -0.01 0.00 0.02 -0.04 1.69 1.66 2rn7A12 LYS 3 HD3 -0.01 0.03 0.01 -0.04 1.68 1.67 2rn7A12 LYS 3 HE2 -0.01 0.01 -0.02 -0.04 2.99 2.94 2rn7A12 LYS 3 HE3 -0.01 -0.02 0.01 -0.04 2.99 2.93 2rn7A12 ASN 4 H -0.03 0.17 0.16 -0.55 8.53 8.29 2rn7A12 ASN 4 HA -0.00 0.02 0.31 -0.75 4.76 4.33 2rn7A12 ASN 4 HB2 -0.00 -0.06 -0.13 -0.04 2.88 2.65 2rn7A12 ASN 4 HB3 -0.00 0.25 0.26 -0.04 2.79 3.25 2rn7A12 ASN 4 HD21 0.00 0.04 0.00 -0.04 7.03 7.03 2rn7A12 ASN 4 HD22 0.01 -0.01 0.02 -0.04 7.74 7.72 2rn7A12 THR 5 H -0.04 0.01 -0.78 -0.55 8.28 6.92 2rn7A12 THR 5 HA -0.01 0.14 0.44 -0.75 4.39 4.21 2rn7A12 THR 5 HB -0.06 0.06 -0.16 -0.04 4.32 4.11 2rn7A12 THR 5 HG23 -0.02 -0.00 -0.10 -0.04 1.22 1.06 2rn7A12 ARG 6 H -0.10 -0.07 -0.13 -0.55 8.46 7.60 2rn7A12 ARG 6 HA -0.29 -0.03 0.29 -0.75 4.34 3.55 2rn7A12 ARG 6 HB2 0.09 0.21 -0.10 -0.04 1.90 2.06 2rn7A12 ARG 6 HB3 0.24 -0.02 0.07 -0.04 1.80 2.05 2rn7A12 ARG 6 HG2 0.02 0.07 -0.51 -0.04 1.67 1.21 2rn7A12 ARG 6 HG3 0.11 0.04 -0.11 -0.04 1.67 1.67 2rn7A12 ARG 6 HD2 0.10 0.01 -0.02 -0.04 3.22 3.27 2rn7A12 ARG 6 HD3 -0.04 -0.07 0.01 -0.04 3.22 3.08 2rn7A12 PHE 7 H 0.16 0.25 0.26 -0.55 8.34 8.46 2rn7A12 PHE 7 HA 0.05 0.18 0.86 -0.75 4.62 4.95 2rn7A12 PHE 7 HB2 0.10 -0.03 -0.07 -0.04 3.15 3.12 2rn7A12 PHE 7 HB3 0.02 -0.03 0.04 -0.04 3.06 3.05 2rn7A12 PHE 7 HD2 0.29 -0.02 -0.06 -0.04 7.28 7.46 2rn7A12 PHE 7 HE2 0.12 0.03 -0.02 -0.04 7.38 7.46 2rn7A12 PHE 7 HZ 0.08 -0.03 0.02 -0.04 7.32 7.35 2rn7A12 SER 8 H 0.15 0.13 0.14 -0.55 8.46 8.33 2rn7A12 SER 8 HA 0.02 0.25 0.63 -0.75 4.49 4.63 2rn7A12 SER 8 HB2 0.02 0.12 0.13 -0.04 3.95 4.19 2rn7A12 SER 8 HB3 0.01 -0.10 0.17 -0.04 3.93 3.97 2rn7A12 PRO 9 HA -0.14 0.11 0.37 -0.51 4.44 4.27 2rn7A12 PRO 9 HB2 -0.07 0.05 0.00 -0.04 2.28 2.22 2rn7A12 PRO 9 HB3 -0.06 0.10 0.13 -0.04 2.02 2.15 2rn7A12 PRO 9 HG2 -0.04 -0.04 0.14 -0.04 2.03 2.06 2rn7A12 PRO 9 HG3 -0.03 0.12 0.12 -0.04 2.03 2.20 2rn7A12 PRO 9 HD2 -0.02 0.07 0.30 -0.04 3.68 3.99 2rn7A12 PRO 9 HD3 -0.01 0.30 0.27 -0.04 3.65 4.18 2rn7A12 GLU 10 H -0.06 0.16 -0.16 -0.55 8.60 8.00 2rn7A12 GLU 10 HA -0.08 0.11 0.39 -0.75 4.29 3.97 2rn7A12 GLU 10 HB2 -0.04 -0.04 0.07 -0.04 2.09 2.04 2rn7A12 GLU 10 HB3 -0.04 0.07 0.01 -0.04 1.99 1.98 2rn7A12 GLU 10 HG2 -0.04 0.05 0.03 -0.04 2.34 2.34 2rn7A12 GLU 10 HG3 -0.04 -0.04 0.07 -0.04 2.34 2.28 2rn7A12 VAL 11 H -0.07 0.08 -0.25 -0.55 8.24 7.45 2rn7A12 VAL 11 HA -0.08 0.08 0.40 -0.75 4.13 3.77 2rn7A12 VAL 11 HB -0.05 0.08 0.10 -0.04 2.12 2.21 2rn7A12 VAL 11 HG13 -0.04 0.02 -0.04 -0.04 0.97 0.86 2rn7A12 VAL 11 HG23 -0.00 -0.01 0.05 -0.04 0.95 0.95 2rn7A12 ARG 12 H -0.26 0.49 -0.26 -0.55 8.46 7.89 2rn7A12 ARG 12 HA -0.96 0.01 0.35 -0.75 4.34 2.98 2rn7A12 ARG 12 HB2 -0.62 0.04 -0.01 -0.04 1.90 1.26 2rn7A12 ARG 12 HB3 -0.43 0.16 0.16 -0.04 1.80 1.65 2rn7A12 ARG 12 HG2 -0.97 -0.02 -0.18 -0.04 1.67 0.46 2rn7A12 ARG 12 HG3 -2.86 -0.04 -0.02 -0.04 1.67 -1.29 2rn7A12 ARG 12 HD2 -0.67 -0.02 -0.04 -0.04 3.22 2.44 2rn7A12 ARG 12 HD3 -0.41 0.01 -0.05 -0.04 3.22 2.73 2rn7A12 GLN 13 H -0.23 0.61 -0.09 -0.55 8.47 8.21 2rn7A12 GLN 13 HA -0.12 0.02 0.38 -0.75 4.36 3.88 2rn7A12 GLN 13 HB2 -0.09 0.09 0.14 -0.04 2.15 2.24 2rn7A12 GLN 13 HB3 -0.07 -0.02 0.04 -0.04 2.02 1.93 2rn7A12 GLN 13 HG2 -0.15 0.35 0.13 -0.04 2.40 2.70 2rn7A12 GLN 13 HG3 -0.10 -0.04 0.01 -0.04 2.39 2.22 2rn7A12 GLN 13 HE21 -0.13 0.00 -0.00 -0.04 6.97 6.81 2rn7A12 GLN 13 HE22 -0.20 0.02 -0.01 -0.04 7.69 7.45 2rn7A12 ARG 14 H -0.12 0.48 -0.24 -0.55 8.46 8.04 2rn7A12 ARG 14 HA -0.05 0.01 0.39 -0.75 4.34 3.94 2rn7A12 ARG 14 HB2 -0.08 0.11 0.17 -0.04 1.90 2.06 2rn7A12 ARG 14 HB3 -0.04 -0.03 0.00 -0.04 1.80 1.69 2rn7A12 ARG 14 HG2 -0.04 -0.04 0.02 -0.04 1.67 1.57 2rn7A12 ARG 14 HG3 -0.06 0.23 0.08 -0.04 1.67 1.88 2rn7A12 ARG 14 HD2 -0.04 -0.05 -0.10 -0.04 3.22 2.99 2rn7A12 ARG 14 HD3 -0.03 0.00 -0.02 -0.04 3.22 3.13 2rn7A12 ALA 15 H -0.14 0.58 -0.21 -0.55 8.40 8.09 2rn7A12 ALA 15 HA -0.03 0.04 0.39 -0.75 4.34 3.99 2rn7A12 ALA 15 HB3 -0.04 0.03 0.08 -0.04 1.41 1.44 2rn7A12 VAL 16 H -0.06 0.57 -0.07 -0.55 8.24 8.14 2rn7A12 VAL 16 HA 0.03 -0.01 0.40 -0.75 4.13 3.80 2rn7A12 VAL 16 HB 0.10 0.11 0.07 -0.04 2.12 2.36 2rn7A12 VAL 16 HG13 0.02 -0.01 -0.05 -0.04 0.97 0.89 2rn7A12 VAL 16 HG23 0.09 0.09 -0.02 -0.04 0.95 1.07 2rn7A12 ARG 17 H -0.01 0.57 -0.25 -0.55 8.46 8.22 2rn7A12 ARG 17 HA -0.03 0.00 0.44 -0.75 4.34 4.00 2rn7A12 ARG 17 HB2 0.00 0.10 0.11 -0.04 1.90 2.08 2rn7A12 ARG 17 HB3 -0.02 0.14 0.17 -0.04 1.80 2.04 2rn7A12 ARG 17 HG2 -0.02 -0.02 -0.11 -0.04 1.67 1.48 2rn7A12 ARG 17 HG3 -0.00 -0.03 0.05 -0.04 1.67 1.64 2rn7A12 ARG 17 HD2 -0.00 -0.00 -0.04 -0.04 3.22 3.14 2rn7A12 ARG 17 HD3 -0.02 0.00 -0.03 -0.04 3.22 3.14 2rn7A12 MET 18 H -0.03 0.57 -0.22 -0.55 8.47 8.25 2rn7A12 MET 18 HA -0.03 0.01 0.49 -0.75 4.52 4.23 2rn7A12 MET 18 HB2 -0.03 0.21 0.20 -0.04 2.15 2.49 2rn7A12 MET 18 HB3 -0.04 -0.07 0.02 -0.04 2.03 1.90 2rn7A12 MET 18 HG2 -0.03 0.33 0.10 -0.04 2.63 2.99 2rn7A12 MET 18 HG3 -0.03 -0.04 -0.01 -0.04 2.56 2.44 2rn7A12 MET 18 HE3 -0.03 -0.01 -0.01 -0.04 2.10 2.02 2rn7A12 VAL 19 H -0.04 0.49 -0.18 -0.55 8.24 7.96 2rn7A12 VAL 19 HA -0.08 -0.01 0.40 -0.75 4.13 3.68 2rn7A12 VAL 19 HB -0.05 0.21 0.19 -0.04 2.12 2.43 2rn7A12 VAL 19 HG13 -0.08 -0.03 -0.11 -0.04 0.97 0.70 2rn7A12 VAL 19 HG23 -0.02 0.08 -0.00 -0.04 0.95 0.97 2rn7A12 LEU 20 H -0.07 0.63 -0.12 -0.55 8.37 8.27 2rn7A12 LEU 20 HA -0.07 0.01 0.34 -0.75 4.35 3.88 2rn7A12 LEU 20 HB2 -0.08 0.09 0.15 -0.04 1.64 1.76 2rn7A12 LEU 20 HB3 -0.08 -0.02 -0.01 -0.04 1.64 1.49 2rn7A12 LEU 20 HG -0.16 0.24 0.06 -0.04 1.64 1.73 2rn7A12 LEU 20 HD13 -0.37 -0.02 -0.05 -0.04 0.93 0.45 2rn7A12 LEU 20 HD23 -0.16 -0.02 -0.04 -0.04 0.89 0.63 2rn7A12 GLU 21 H -0.04 0.63 -0.12 -0.55 8.60 8.52 2rn7A12 GLU 21 HA -0.01 0.02 0.39 -0.75 4.29 3.94 2rn7A12 GLU 21 HB2 -0.02 0.06 0.14 -0.04 2.09 2.22 2rn7A12 GLU 21 HB3 -0.03 0.07 0.17 -0.04 1.99 2.16 2rn7A12 GLU 21 HG2 -0.00 -0.01 -0.16 -0.04 2.34 2.12 2rn7A12 GLU 21 HG3 -0.00 -0.03 0.04 -0.04 2.34 2.30 2rn7A12 SER 22 H -0.05 0.65 -0.15 -0.55 8.46 8.36 2rn7A12 SER 22 HA -0.01 0.01 0.46 -0.75 4.49 4.20 2rn7A12 SER 22 HB2 -0.15 0.09 0.14 -0.04 3.95 3.99 2rn7A12 SER 22 HB3 -0.18 0.07 0.16 -0.04 3.93 3.93 2rn7A12 GLN 23 H -0.04 0.67 -0.15 -0.55 8.47 8.41 2rn7A12 GLN 23 HA 0.08 0.11 0.40 -0.75 4.36 4.19 2rn7A12 GLN 23 HB2 -0.04 0.01 0.10 -0.04 2.15 2.18 2rn7A12 GLN 23 HB3 -0.03 0.07 0.06 -0.04 2.02 2.08 2rn7A12 GLN 23 HG2 -0.00 0.03 0.02 -0.04 2.40 2.41 2rn7A12 GLN 23 HG3 -0.00 -0.04 -0.02 -0.04 2.39 2.28 2rn7A12 GLN 23 HE21 -0.06 0.10 -0.04 -0.04 6.97 6.92 2rn7A12 GLN 23 HE22 -0.08 -0.06 -0.05 -0.04 7.69 7.46 2rn7A12 GLY 24 H 0.02 0.30 -0.76 -0.55 8.43 7.44 2rn7A12 GLY 24 HA2 0.02 0.00 0.48 -0.51 4.01 4.00 2rn7A12 GLY 24 HA3 0.02 0.05 0.27 -0.51 4.01 3.84 2rn7A12 GLU 25 H 0.13 0.42 -0.22 -0.55 8.60 8.38 2rn7A12 GLU 25 HA 0.02 0.17 0.89 -0.75 4.29 4.62 2rn7A12 GLU 25 HB2 0.06 -0.01 -0.01 -0.04 2.09 2.10 2rn7A12 GLU 25 HB3 0.19 0.04 0.11 -0.04 1.99 2.29 2rn7A12 GLU 25 HG2 -0.14 -0.05 -0.11 -0.04 2.34 2.00 2rn7A12 GLU 25 HG3 -0.03 0.00 0.07 -0.04 2.34 2.34 2rn7A12 TYR 26 H 0.37 0.69 0.22 -0.55 8.29 9.02 2rn7A12 TYR 26 HA 0.01 0.00 0.64 -0.75 4.56 4.45 2rn7A12 TYR 26 HB2 -0.01 0.04 -0.08 -0.04 3.06 2.98 2rn7A12 TYR 26 HB3 0.01 -0.10 -0.07 -0.04 2.98 2.78 2rn7A12 TYR 26 HD2 0.01 0.07 0.01 -0.04 7.15 7.20 2rn7A12 TYR 26 HE2 0.01 0.01 -0.03 -0.04 6.85 6.80 2rn7A12 ASP 27 H 0.02 0.16 0.19 -0.55 8.40 8.22 2rn7A12 ASP 27 HA 0.04 0.24 0.26 -0.75 4.63 4.41 2rn7A12 ASP 27 HB2 0.02 -0.01 0.07 -0.04 2.71 2.75 2rn7A12 ASP 27 HB3 0.01 0.12 0.07 -0.04 2.70 2.86 2rn7A12 SER 28 H 0.09 0.06 -0.20 -0.55 8.46 7.87 2rn7A12 SER 28 HA 0.10 0.19 0.84 -0.75 4.49 4.87 2rn7A12 SER 28 HB2 0.13 -0.02 0.16 -0.04 3.95 4.18 2rn7A12 SER 28 HB3 0.20 -0.05 0.06 -0.04 3.93 4.10 2rn7A12 GLN 29 H -0.01 0.32 0.16 -0.55 8.47 8.39 2rn7A12 GLN 29 HA -0.08 0.16 0.30 -0.75 4.36 3.99 2rn7A12 GLN 29 HB2 -0.18 0.15 0.11 -0.04 2.15 2.19 2rn7A12 GLN 29 HB3 -0.44 -0.03 0.13 -0.04 2.02 1.64 2rn7A12 GLN 29 HG2 -0.52 -0.06 -0.25 -0.04 2.40 1.53 2rn7A12 GLN 29 HG3 -0.23 0.02 0.02 -0.04 2.39 2.16 2rn7A12 GLN 29 HE21 -0.19 0.04 0.02 -0.04 6.97 6.80 2rn7A12 GLN 29 HE22 -0.19 0.03 -0.01 -0.04 7.69 7.48 2rn7A12 TRP 30 H -0.01 0.12 -0.20 -0.55 7.97 7.33 2rn7A12 TRP 30 HA -0.00 0.07 0.38 -0.75 4.62 4.32 2rn7A12 TRP 30 HB2 0.01 0.00 0.02 -0.04 3.23 3.22 2rn7A12 TRP 30 HB3 0.00 0.05 0.03 -0.04 3.23 3.27 2rn7A12 TRP 30 HD1 0.01 -0.02 0.04 -0.04 7.22 7.21 2rn7A12 TRP 30 HE1 0.00 0.05 0.02 -0.04 10.20 10.24 2rn7A12 TRP 30 HE3 -0.01 -0.02 0.02 -0.04 7.59 7.53 2rn7A12 TRP 30 HZ2 -0.00 0.04 -0.00 -0.04 7.44 7.43 2rn7A12 TRP 30 HZ3 -0.02 -0.01 -0.02 -0.04 7.13 7.05 2rn7A12 TRP 30 HH2 -0.01 0.02 -0.01 -0.04 7.19 7.15 2rn7A12 ALA 31 H 0.21 0.14 -0.36 -0.55 8.40 7.85 2rn7A12 ALA 31 HA 0.14 0.08 0.41 -0.75 4.34 4.21 2rn7A12 ALA 31 HB3 0.17 0.04 0.06 -0.04 1.41 1.64 2rn7A12 THR 32 H 0.07 0.39 -0.20 -0.55 8.28 7.99 2rn7A12 THR 32 HA -0.16 0.06 0.41 -0.75 4.39 3.95 2rn7A12 THR 32 HB -0.07 0.08 0.15 -0.04 4.32 4.43 2rn7A12 THR 32 HG23 -0.15 0.02 0.00 -0.04 1.22 1.05 2rn7A12 ILE 33 H -0.04 0.73 -0.02 -0.55 8.25 8.38 2rn7A12 ILE 33 HA -0.05 -0.00 0.37 -0.75 4.18 3.74 2rn7A12 ILE 33 HB 0.02 0.09 0.17 -0.04 1.89 2.12 2rn7A12 ILE 33 HG12 -0.12 -0.04 -0.01 -0.04 1.49 1.28 2rn7A12 ILE 33 HG13 -0.16 0.30 0.07 -0.04 1.21 1.38 2rn7A12 ILE 33 HG23 -0.02 -0.01 -0.05 -0.04 0.93 0.80 2rn7A12 ILE 33 HD13 -0.33 -0.02 -0.05 -0.04 0.88 0.44 2rn7A12 CYS 34 H 0.06 0.52 -0.19 -0.55 8.50 8.34 2rn7A12 CYS 34 HA 0.03 -0.02 0.35 -0.75 4.58 4.19 2rn7A12 CYS 34 HB2 0.07 0.11 0.08 -0.04 2.97 3.19 2rn7A12 CYS 34 HB3 0.05 -0.03 0.12 -0.04 2.97 3.06 2rn7A12 SER 35 H -0.01 0.24 -0.73 -0.55 8.46 7.40 2rn7A12 SER 35 HA -0.00 0.13 0.84 -0.75 4.49 4.71 2rn7A12 SER 35 HB2 -0.13 0.07 0.17 -0.04 3.95 4.02 2rn7A12 SER 35 HB3 -0.06 -0.06 0.05 -0.04 3.93 3.82 2rn7A12 ILE 36 H -0.05 0.59 0.16 -0.55 8.25 8.40 2rn7A12 ILE 36 HA -0.05 0.08 0.41 -0.75 4.18 3.86 2rn7A12 ILE 36 HB -0.04 -0.02 0.09 -0.04 1.89 1.87 2rn7A12 ILE 36 HG12 -0.13 0.22 0.09 -0.04 1.49 1.63 2rn7A12 ILE 36 HG13 -0.10 -0.06 -0.09 -0.04 1.21 0.92 2rn7A12 ILE 36 HG23 -0.02 -0.01 -0.10 -0.04 0.93 0.76 2rn7A12 ILE 36 HD13 -0.11 -0.00 -0.11 -0.04 0.88 0.62 2rn7A12 ALA 37 H -0.02 0.62 0.07 -0.55 8.40 8.53 2rn7A12 ALA 37 HA -0.01 -0.06 0.23 -0.75 4.34 3.74 2rn7A12 ALA 37 HB3 -0.03 0.00 -0.11 -0.04 1.41 1.24 2rn7A12 PRO 38 HA 0.01 0.04 0.44 -0.51 4.44 4.42 2rn7A12 PRO 38 HB2 0.01 0.08 -0.06 -0.04 2.28 2.27 2rn7A12 PRO 38 HB3 0.01 -0.03 0.08 -0.04 2.02 2.05 2rn7A12 PRO 38 HG2 0.01 0.21 0.06 -0.04 2.03 2.27 2rn7A12 PRO 38 HG3 0.01 -0.06 0.05 -0.04 2.03 1.98 2rn7A12 PRO 38 HD2 -0.01 0.27 -0.61 -0.04 3.68 3.29 2rn7A12 PRO 38 HD3 -0.00 0.04 -0.07 -0.04 3.65 3.57 2rn7A12 LYS 39 H -0.00 0.22 -0.51 -0.55 8.42 7.57 2rn7A12 LYS 39 HA 0.00 0.04 0.43 -0.75 4.32 4.04 2rn7A12 LYS 39 HB2 -0.01 0.17 0.16 -0.04 1.87 2.15 2rn7A12 LYS 39 HB3 -0.02 0.03 0.18 -0.04 1.79 1.95 2rn7A12 LYS 39 HG2 -0.01 -0.01 -0.12 -0.04 1.46 1.28 2rn7A12 LYS 39 HG3 -0.01 -0.04 0.04 -0.04 1.46 1.42 2rn7A12 LYS 39 HD2 -0.03 0.02 -0.02 -0.04 1.69 1.62 2rn7A12 LYS 39 HD3 -0.03 -0.03 -0.03 -0.04 1.68 1.55 2rn7A12 LYS 39 HE2 -0.02 -0.03 -0.02 -0.04 2.99 2.88 2rn7A12 LYS 39 HE3 -0.01 -0.01 -0.03 -0.04 2.99 2.90 2rn7A12 ILE 40 H 0.00 0.61 -0.02 -0.55 8.25 8.29 2rn7A12 ILE 40 HA 0.01 0.05 0.53 -0.75 4.18 4.02 2rn7A12 ILE 40 HB 0.02 -0.00 0.06 -0.04 1.89 1.92 2rn7A12 ILE 40 HG12 -0.00 0.18 0.06 -0.04 1.49 1.69 2rn7A12 ILE 40 HG13 0.01 -0.11 -0.01 -0.04 1.21 1.07 2rn7A12 ILE 40 HG23 0.01 -0.02 -0.15 -0.04 0.93 0.73 2rn7A12 ILE 40 HD13 -0.01 -0.00 -0.05 -0.04 0.88 0.77 2rn7A12 GLY 41 H 0.02 0.43 -0.03 -0.55 8.43 8.31 2rn7A12 GLY 41 HA2 0.04 0.05 0.27 -0.51 4.01 3.85 2rn7A12 GLY 41 HA3 0.06 0.17 0.94 -0.51 4.01 4.67 2rn7A12 CYS 42 H 0.01 0.64 0.27 -0.55 8.50 8.87 2rn7A12 CYS 42 HA 0.04 0.12 0.61 -0.75 4.58 4.59 2rn7A12 CYS 42 HB2 -0.24 -0.14 0.08 -0.04 2.97 2.63 2rn7A12 CYS 42 HB3 -0.16 0.13 -0.18 -0.04 2.97 2.72 2rn7A12 THR 43 H -0.08 0.10 0.14 -0.55 8.28 7.90 2rn7A12 THR 43 HA -0.03 0.30 0.74 -0.75 4.39 4.65 2rn7A12 THR 43 HB -0.04 -0.03 0.11 -0.04 4.32 4.32 2rn7A12 THR 43 HG23 0.00 0.05 -0.01 -0.04 1.22 1.22 2rn7A12 PRO 44 HA -0.05 0.10 0.35 -0.51 4.44 4.33 2rn7A12 PRO 44 HB2 0.03 0.02 0.02 -0.04 2.28 2.30 2rn7A12 PRO 44 HB3 0.04 0.06 0.03 -0.04 2.02 2.11 2rn7A12 PRO 44 HG2 0.02 0.08 0.08 -0.04 2.03 2.17 2rn7A12 PRO 44 HG3 0.01 0.13 0.05 -0.04 2.03 2.19 2rn7A12 PRO 44 HD2 -0.01 0.08 0.22 -0.04 3.68 3.92 2rn7A12 PRO 44 HD3 -0.01 0.27 0.24 -0.04 3.65 4.11 2rn7A12 GLU 45 H -0.05 0.15 -0.20 -0.55 8.60 7.95 2rn7A12 GLU 45 HA -0.05 0.11 0.40 -0.75 4.29 4.00 2rn7A12 GLU 45 HB2 -0.03 0.06 0.09 -0.04 2.09 2.16 2rn7A12 GLU 45 HB3 -0.08 -0.09 0.08 -0.04 1.99 1.86 2rn7A12 GLU 45 HG2 -0.05 0.04 -0.03 -0.04 2.34 2.26 2rn7A12 GLU 45 HG3 -0.10 0.01 -0.28 -0.04 2.34 1.94 2rn7A12 THR 46 H -0.21 0.09 -0.19 -0.55 8.28 7.42 2rn7A12 THR 46 HA -0.47 0.07 0.29 -0.75 4.39 3.53 2rn7A12 THR 46 HB -0.60 0.07 0.09 -0.04 4.32 3.84 2rn7A12 THR 46 HG23 -0.96 0.02 -0.03 -0.04 1.22 0.21 2rn7A12 LEU 47 H -0.36 0.51 -0.19 -0.55 8.37 7.79 2rn7A12 LEU 47 HA -0.23 0.05 0.35 -0.75 4.35 3.77 2rn7A12 LEU 47 HB2 -0.11 0.04 -0.02 -0.04 1.64 1.50 2rn7A12 LEU 47 HB3 -0.11 0.04 0.08 -0.04 1.64 1.61 2rn7A12 LEU 47 HG 0.00 -0.03 -0.19 -0.04 1.64 1.39 2rn7A12 LEU 47 HD13 0.22 0.01 -0.10 -0.04 0.93 1.02 2rn7A12 LEU 47 HD23 -0.02 -0.00 -0.04 -0.04 0.89 0.79 2rn7A12 ARG 48 H -0.17 0.62 -0.15 -0.55 8.46 8.20 2rn7A12 ARG 48 HA -0.11 0.00 0.41 -0.75 4.34 3.89 2rn7A12 ARG 48 HB2 -0.13 -0.02 0.12 -0.04 1.90 1.83 2rn7A12 ARG 48 HB3 -0.09 0.14 0.17 -0.04 1.80 1.97 2rn7A12 ARG 48 HG2 -0.08 0.02 -0.15 -0.04 1.67 1.42 2rn7A12 ARG 48 HG3 -0.20 -0.06 0.07 -0.04 1.67 1.45 2rn7A12 ARG 48 HD2 -0.41 -0.04 -0.01 -0.04 3.22 2.72 2rn7A12 ARG 48 HD3 0.03 0.01 -0.02 -0.04 3.22 3.20 2rn7A12 VAL 49 H -0.22 0.46 -0.25 -0.55 8.24 7.69 2rn7A12 VAL 49 HA -0.05 0.03 0.51 -0.75 4.13 3.87 2rn7A12 VAL 49 HB -0.37 0.17 0.16 -0.04 2.12 2.04 2rn7A12 VAL 49 HG13 -0.01 -0.01 -0.08 -0.04 0.97 0.82 2rn7A12 VAL 49 HG23 -0.12 0.09 0.02 -0.04 0.95 0.90 2rn7A12 TRP 50 H -0.19 0.46 -0.17 -0.55 7.97 7.52 2rn7A12 TRP 50 HA -0.00 0.02 0.40 -0.75 4.62 4.29 2rn7A12 TRP 50 HB2 -0.04 0.17 0.16 -0.04 3.23 3.48 2rn7A12 TRP 50 HB3 -0.01 -0.03 0.02 -0.04 3.23 3.16 2rn7A12 TRP 50 HD1 0.00 -0.02 -0.07 -0.04 7.22 7.09 2rn7A12 TRP 50 HE1 0.04 -0.01 -0.04 -0.04 10.20 10.15 2rn7A12 TRP 50 HE3 -0.11 0.00 -0.03 -0.04 7.59 7.41 2rn7A12 TRP 50 HZ2 0.02 -0.02 -0.08 -0.04 7.44 7.32 2rn7A12 TRP 50 HZ3 -0.30 0.01 -0.12 -0.04 7.13 6.69 2rn7A12 TRP 50 HH2 -1.22 0.03 -0.11 -0.04 7.19 5.85 2rn7A12 VAL 51 H 0.10 0.44 -0.23 -0.55 8.24 8.00 2rn7A12 VAL 51 HA 0.06 0.04 0.50 -0.75 4.13 3.97 2rn7A12 VAL 51 HB -0.06 0.15 0.22 -0.04 2.12 2.38 2rn7A12 VAL 51 HG13 -0.09 -0.01 -0.08 -0.04 0.97 0.74 2rn7A12 VAL 51 HG23 -0.04 0.08 0.02 -0.04 0.95 0.97 2rn7A12 ARG 52 H 0.01 0.60 -0.04 -0.55 8.46 8.47 2rn7A12 ARG 52 HA 0.01 0.01 0.39 -0.75 4.34 4.00 2rn7A12 ARG 52 HB2 0.01 0.13 0.19 -0.04 1.90 2.19 2rn7A12 ARG 52 HB3 0.01 -0.02 0.04 -0.04 1.80 1.79 2rn7A12 ARG 52 HG2 -0.04 -0.00 0.10 -0.04 1.67 1.68 2rn7A12 ARG 52 HG3 -0.02 -0.02 0.03 -0.04 1.67 1.62 2rn7A12 ARG 52 HD2 -0.02 -0.03 0.01 -0.04 3.22 3.14 2rn7A12 ARG 52 HD3 0.00 0.01 0.02 -0.04 3.22 3.21 2rn7A12 GLN 53 H 0.10 0.56 -0.26 -0.55 8.47 8.32 2rn7A12 GLN 53 HA 0.06 0.03 0.43 -0.75 4.36 4.13 2rn7A12 GLN 53 HB2 0.14 0.02 0.08 -0.04 2.15 2.34 2rn7A12 GLN 53 HB3 0.19 0.06 0.19 -0.04 2.02 2.42 2rn7A12 GLN 53 HG2 0.05 0.01 -0.19 -0.04 2.40 2.23 2rn7A12 GLN 53 HG3 0.06 -0.02 0.01 -0.04 2.39 2.40 2rn7A12 GLN 53 HE21 0.08 0.01 -0.02 -0.04 6.97 7.00 2rn7A12 GLN 53 HE22 0.11 -0.02 -0.03 -0.04 7.69 7.71 2rn7A12 HIS 54 H 0.18 0.70 -0.09 -0.55 8.41 8.65 2rn7A12 HIS 54 HA 0.00 0.00 0.44 -0.75 4.63 4.33 2rn7A12 HIS 54 HB2 0.02 0.05 0.16 -0.04 3.26 3.45 2rn7A12 HIS 54 HB3 0.01 0.10 0.15 -0.04 3.20 3.42 2rn7A12 HIS 54 HD2 -0.03 -0.03 -0.02 -0.04 6.97 6.84 2rn7A12 HIS 54 HE1 -0.02 0.00 -0.02 -0.04 7.75 7.68 2rn7A12 GLU 55 H 0.11 0.52 -0.23 -0.55 8.60 8.45 2rn7A12 GLU 55 HA 0.09 0.00 0.49 -0.75 4.29 4.12 2rn7A12 GLU 55 HB2 0.03 0.12 0.18 -0.04 2.09 2.37 2rn7A12 GLU 55 HB3 0.02 -0.04 0.05 -0.04 1.99 1.97 2rn7A12 GLU 55 HG2 -0.02 -0.05 0.02 -0.04 2.34 2.25 2rn7A12 GLU 55 HG3 0.01 0.33 0.06 -0.04 2.34 2.69 2rn7A12 ARG 56 H 0.05 0.58 -0.06 -0.55 8.46 8.48 2rn7A12 ARG 56 HA 0.02 0.12 0.52 -0.75 4.34 4.25 2rn7A12 ARG 56 HB2 0.03 -0.05 0.12 -0.04 1.90 1.95 2rn7A12 ARG 56 HB3 0.03 0.04 0.14 -0.04 1.80 1.97 2rn7A12 ARG 56 HG2 0.02 -0.09 0.00 -0.04 1.67 1.56 2rn7A12 ARG 56 HG3 0.02 0.02 -0.10 -0.04 1.67 1.57 2rn7A12 ARG 56 HD2 0.02 0.16 0.16 -0.04 3.22 3.52 2rn7A12 ARG 56 HD3 0.02 -0.08 0.03 -0.04 3.22 3.14 2rn7A12 ASP 57 H 0.03 0.35 -0.36 -0.55 8.40 7.87 2rn7A12 ASP 57 HA -0.02 -0.01 0.48 -0.75 4.63 4.34 2rn7A12 ASP 57 HB2 -0.06 -0.05 0.08 -0.04 2.71 2.64 2rn7A12 ASP 57 HB3 -0.09 0.07 0.26 -0.04 2.70 2.89 2rn7A12 THR 58 H 0.05 0.51 -0.06 -0.55 8.28 8.23 2rn7A12 THR 58 HA 0.00 0.03 0.45 -0.75 4.39 4.12 2rn7A12 THR 58 HB 0.10 0.01 0.14 -0.04 4.32 4.53 2rn7A12 THR 58 HG23 0.05 -0.03 -0.03 -0.04 1.22 1.17 2rn7A12 GLY 59 H 0.04 0.55 0.06 -0.55 8.43 8.53 2rn7A12 GLY 59 HA2 0.02 0.00 0.66 -0.51 4.01 4.17 2rn7A12 GLY 59 HA3 0.02 -0.02 0.33 -0.51 4.01 3.83 2rn7A12 GLY 60 H 0.01 0.09 0.15 -0.55 8.43 8.13 2rn7A12 GLY 60 HA2 0.01 0.23 0.78 -0.51 4.01 4.52 2rn7A12 GLY 60 HA3 0.01 0.03 0.28 -0.51 4.01 3.82 2rn7A12 ASP 61 H 0.01 0.21 0.14 -0.55 8.40 8.20 2rn7A12 ASP 61 HA 0.01 0.19 0.95 -0.75 4.63 5.02 2rn7A12 ASP 61 HB2 0.01 0.06 -0.02 -0.04 2.71 2.71 2rn7A12 ASP 61 HB3 0.01 0.00 0.14 -0.04 2.70 2.81 2rn7A12 ASP 62 H 0.00 0.29 0.06 -0.55 8.40 8.21 2rn7A12 ASP 62 HA 0.00 0.10 0.78 -0.75 4.63 4.76 2rn7A12 ASP 62 HB2 0.00 0.07 -0.13 -0.04 2.71 2.61 2rn7A12 ASP 62 HB3 0.00 0.02 0.07 -0.04 2.70 2.76 2rn7A12 GLY 63 H 0.00 0.17 0.09 -0.55 8.43 8.15 2rn7A12 GLY 63 HA2 0.00 0.04 0.29 -0.51 4.01 3.83 2rn7A12 GLY 63 HA3 0.00 0.15 0.64 -0.51 4.01 4.29 2rn7A12 GLY 64 H 0.00 0.02 -0.11 -0.55 8.43 7.80 2rn7A12 GLY 64 HA2 0.00 0.10 0.49 -0.51 4.01 4.10 2rn7A12 GLY 64 HA3 0.00 0.03 0.25 -0.51 4.01 3.79 2rn7A12 LEU 65 H 0.00 0.22 0.24 -0.55 8.37 8.29 2rn7A12 LEU 65 HA 0.00 0.17 0.83 -0.75 4.35 4.60 2rn7A12 LEU 65 HB2 0.00 0.12 0.00 -0.04 1.64 1.72 2rn7A12 LEU 65 HB3 0.00 0.04 0.07 -0.04 1.64 1.71 2rn7A12 LEU 65 HG 0.00 -0.43 0.04 -0.04 1.64 1.22 2rn7A12 LEU 65 HD13 0.00 0.03 0.07 -0.04 0.93 0.99 2rn7A12 LEU 65 HD23 0.00 0.02 -0.00 -0.04 0.89 0.87 2rn7A12 THR 66 H 0.00 0.13 0.13 -0.55 8.28 8.00 2rn7A12 THR 66 HA 0.00 0.15 0.35 -0.75 4.39 4.14 2rn7A12 THR 66 HB 0.00 -0.09 -0.04 -0.04 4.32 4.15 2rn7A12 THR 66 HG23 0.00 0.03 -0.02 -0.04 1.22 1.19 2rn7A12 THR 67 H 0.00 -0.06 -0.32 -0.55 8.28 7.36 2rn7A12 THR 67 HA 0.00 -0.12 0.23 -0.75 4.39 3.74 2rn7A12 THR 67 HB 0.00 0.07 0.04 -0.04 4.32 4.40 2rn7A12 THR 67 HG23 0.00 -0.02 -0.09 -0.04 1.22 1.08 2rn7A12 ALA 68 H 0.00 0.01 -0.05 -0.55 8.40 7.82 2rn7A12 ALA 68 HA 0.00 0.24 0.38 -0.75 4.34 4.21 2rn7A12 ALA 68 HB3 0.00 -0.01 0.01 -0.04 1.41 1.38 2rn7A12 GLU 69 H 0.00 -0.12 -0.20 -0.55 8.60 7.74 2rn7A12 GLU 69 HA 0.00 0.22 0.78 -0.75 4.29 4.53 2rn7A12 GLU 69 HB2 0.00 0.05 0.02 -0.04 2.09 2.12 2rn7A12 GLU 69 HB3 0.00 -0.02 0.04 -0.04 1.99 1.97 2rn7A12 GLU 69 HG2 0.00 -0.21 0.10 -0.04 2.34 2.19 2rn7A12 GLU 69 HG3 0.00 0.09 0.06 -0.04 2.34 2.45 2rn7A12 ARG 70 H 0.00 -0.03 -0.15 -0.55 8.46 7.73 2rn7A12 ARG 70 HA 0.00 0.15 0.23 -0.75 4.34 3.98 2rn7A12 ARG 70 HB2 0.00 -0.02 0.03 -0.04 1.90 1.87 2rn7A12 ARG 70 HB3 0.00 0.30 0.36 -0.04 1.80 2.42 2rn7A12 ARG 70 HG2 0.00 -0.07 -0.41 -0.04 1.67 1.15 2rn7A12 ARG 70 HG3 0.00 -0.09 -0.04 -0.04 1.67 1.50 2rn7A12 ARG 70 HD2 0.00 0.07 -0.06 -0.04 3.22 3.19 2rn7A12 ARG 70 HD3 0.00 -0.04 -0.08 -0.04 3.22 3.06 2rn7A12 GLN 71 H 0.00 0.22 0.08 -0.55 8.47 8.23 2rn7A12 GLN 71 HA 0.00 0.18 0.62 -0.75 4.36 4.40 2rn7A12 GLN 71 HB2 0.00 -0.00 -0.08 -0.04 2.15 2.03 2rn7A12 GLN 71 HB3 0.00 -0.05 0.13 -0.04 2.02 2.07 2rn7A12 GLN 71 HG2 0.00 0.01 -0.01 -0.04 2.40 2.36 2rn7A12 GLN 71 HG3 0.00 0.15 0.08 -0.04 2.39 2.58 2rn7A12 GLN 71 HE21 0.00 0.06 -0.06 -0.04 6.97 6.94 2rn7A12 GLN 71 HE22 0.00 -0.02 -0.09 -0.04 7.69 7.54 2rn7A12 ARG 72 H 0.00 0.18 0.13 -0.55 8.46 8.22 2rn7A12 ARG 72 HA 0.00 0.05 0.62 -0.75 4.34 4.26 2rn7A12 ARG 72 HB2 0.00 0.01 0.20 -0.04 1.90 2.08 2rn7A12 ARG 72 HB3 0.00 0.07 0.03 -0.04 1.80 1.86 2rn7A12 ARG 72 HG2 0.00 0.01 0.03 -0.04 1.67 1.67 2rn7A12 ARG 72 HG3 0.00 -0.06 0.03 -0.04 1.67 1.60 2rn7A12 ARG 72 HD2 0.00 0.02 0.05 -0.04 3.22 3.25 2rn7A12 ARG 72 HD3 0.00 0.03 0.02 -0.04 3.22 3.24 2rn7A12 LEU 73 H 0.00 0.24 0.26 -0.55 8.37 8.32 2rn7A12 LEU 73 HA 0.00 0.16 0.63 -0.75 4.35 4.39 2rn7A12 LEU 73 HB2 0.00 -0.11 0.10 -0.04 1.64 1.60 2rn7A12 LEU 73 HB3 0.00 0.10 -0.09 -0.04 1.64 1.61 2rn7A12 LEU 73 HG 0.00 0.15 -0.17 -0.04 1.64 1.58 2rn7A12 LEU 73 HD13 0.00 -0.01 -0.15 -0.04 0.93 0.73 2rn7A12 LEU 73 HD23 0.00 0.00 -0.11 -0.04 0.89 0.75 2rn7A12 LYS 74 H 0.00 0.16 0.09 -0.55 8.42 8.12 2rn7A12 LYS 74 HA 0.00 0.02 0.27 -0.75 4.32 3.86 2rn7A12 LYS 74 HB2 0.00 0.16 -0.11 -0.04 1.87 1.89 2rn7A12 LYS 74 HB3 0.00 0.01 0.21 -0.04 1.79 1.97 2rn7A12 LYS 74 HG2 0.00 -0.06 -0.12 -0.04 1.46 1.25 2rn7A12 LYS 74 HG3 0.00 0.03 -0.02 -0.04 1.46 1.43 2rn7A12 LYS 74 HD2 0.00 -0.04 0.04 -0.04 1.69 1.66 2rn7A12 LYS 74 HD3 0.00 0.02 0.00 -0.04 1.68 1.66 2rn7A12 LYS 74 HE2 0.00 0.03 0.02 -0.04 2.99 3.00 2rn7A12 LYS 74 HE3 0.00 0.00 0.04 -0.04 2.99 2.99 2rn7A12 GLU 75 H 0.00 0.01 -0.40 -0.55 8.60 7.66 2rn7A12 GLU 75 HA 0.00 0.25 0.89 -0.75 4.29 4.67 2rn7A12 GLU 75 HB2 0.00 0.03 -0.19 -0.04 2.09 1.89 2rn7A12 GLU 75 HB3 0.00 -0.05 0.06 -0.04 1.99 1.96 2rn7A12 GLU 75 HG2 0.00 0.08 -0.05 -0.04 2.34 2.32 2rn7A12 GLU 75 HG3 0.00 0.03 0.02 -0.04 2.34 2.35 2rn7A12 PRO 76 HA 0.00 0.13 0.49 -0.51 4.44 4.55 2rn7A12 PRO 76 HB2 0.00 -0.06 -0.16 -0.04 2.28 2.03 2rn7A12 PRO 76 HB3 0.00 0.04 -0.01 -0.04 2.02 2.01 2rn7A12 PRO 76 HG2 0.00 0.02 -0.20 -0.04 2.03 1.81 2rn7A12 PRO 76 HG3 0.00 -0.01 -0.17 -0.04 2.03 1.81 2rn7A12 PRO 76 HD2 0.00 0.16 -0.07 -0.04 3.68 3.72 2rn7A12 PRO 76 HD3 0.00 0.25 -0.65 -0.04 3.65 3.21 2rn7A12 GLU 77 H 0.00 0.05 0.05 -0.55 8.60 8.16 2rn7A12 GLU 77 HA 0.00 0.24 0.80 -0.75 4.29 4.58 2rn7A12 GLU 77 HB2 0.00 -0.09 0.17 -0.04 2.09 2.13 2rn7A12 GLU 77 HB3 0.00 0.05 0.03 -0.04 1.99 2.03 2rn7A12 GLU 77 HG2 0.00 -0.05 -0.01 -0.04 2.34 2.24 2rn7A12 GLU 77 HG3 0.00 0.02 0.01 -0.04 2.34 2.33 2rn7A12 ARG 78 H 0.00 0.06 0.02 -0.55 8.46 8.00 2rn7A12 ARG 78 HA 0.00 0.27 0.96 -0.75 4.34 4.81 2rn7A12 ARG 78 HB2 0.00 -0.03 0.19 -0.04 1.90 2.02 2rn7A12 ARG 78 HB3 0.00 0.03 0.08 -0.04 1.80 1.87 2rn7A12 ARG 78 HG2 0.00 0.10 -0.09 -0.04 1.67 1.64 2rn7A12 ARG 78 HG3 0.00 -0.08 -0.17 -0.04 1.67 1.38 2rn7A12 ARG 78 HD2 0.00 0.02 -0.02 -0.04 3.22 3.17 2rn7A12 ARG 78 HD3 0.00 -0.02 0.01 -0.04 3.22 3.17 2rn7A12 GLU 79 H 0.00 0.43 -0.11 -0.55 8.60 8.38 2rn7A12 GLU 79 HA 0.00 0.12 0.44 -0.75 4.29 4.10 2rn7A12 GLU 79 HB2 0.00 0.03 -0.18 -0.04 2.09 1.90 2rn7A12 GLU 79 HB3 0.00 0.00 -0.20 -0.04 1.99 1.76 2rn7A12 GLU 79 HG2 0.00 0.04 -0.16 -0.04 2.34 2.17 2rn7A12 GLU 79 HG3 0.00 0.02 0.04 -0.04 2.34 2.36 2rn7A12 ASN 80 H 0.00 0.16 0.03 -0.55 8.53 8.18 2rn7A12 ASN 80 HA 0.00 0.13 0.62 -0.75 4.76 4.76 2rn7A12 ASN 80 HB2 0.00 -0.01 0.19 -0.04 2.88 3.02 2rn7A12 ASN 80 HB3 0.00 0.04 0.05 -0.04 2.79 2.84 2rn7A12 ASN 80 HD21 0.00 0.01 -0.01 -0.04 7.03 6.99 2rn7A12 ASN 80 HD22 0.00 0.01 0.00 -0.04 7.74 7.71 2rn7A12 ARG 81 H 0.00 0.37 0.12 -0.55 8.46 8.40 2rn7A12 ARG 81 HA 0.00 0.07 0.57 -0.75 4.34 4.24 2rn7A12 ARG 81 HB2 0.00 0.02 0.04 -0.04 1.90 1.92 2rn7A12 ARG 81 HB3 0.00 -0.00 0.20 -0.04 1.80 1.96 2rn7A12 ARG 81 HG2 0.00 -0.12 -0.15 -0.04 1.67 1.36 2rn7A12 ARG 81 HG3 0.00 0.09 -0.03 -0.04 1.67 1.69 2rn7A12 ARG 81 HD2 0.00 0.22 0.21 -0.04 3.22 3.61 2rn7A12 ARG 81 HD3 0.00 -0.03 0.07 -0.04 3.22 3.22 2rn7A12 GLU 82 H 0.00 0.30 0.17 -0.55 8.60 8.52 2rn7A12 GLU 82 HA 0.00 0.13 0.94 -0.75 4.29 4.61 2rn7A12 GLU 82 HB2 0.00 -0.01 -0.02 -0.04 2.09 2.02 2rn7A12 GLU 82 HB3 0.00 -0.02 0.16 -0.04 1.99 2.09 2rn7A12 GLU 82 HG2 0.00 0.09 -0.22 -0.04 2.34 2.17 2rn7A12 GLU 82 HG3 0.00 -0.00 0.01 -0.04 2.34 2.31 2rn7A12 LEU 83 H 0.00 0.17 0.06 -0.55 8.37 8.06 2rn7A12 LEU 83 HA 0.00 0.12 0.59 -0.75 4.35 4.31 2rn7A12 LEU 83 HB2 0.00 0.09 0.03 -0.04 1.64 1.72 2rn7A12 LEU 83 HB3 0.00 0.02 0.01 -0.04 1.64 1.63 2rn7A12 LEU 83 HG 0.00 -0.25 0.05 -0.04 1.64 1.40 2rn7A12 LEU 83 HD13 0.00 0.03 0.06 -0.04 0.93 0.98 2rn7A12 LEU 83 HD23 0.00 0.02 0.01 -0.04 0.89 0.88 2rn7A12 ARG 84 H 0.00 0.10 0.13 -0.55 8.46 8.14 2rn7A12 ARG 84 HA 0.00 0.13 0.39 -0.75 4.34 4.10 2rn7A12 ARG 84 HB2 0.00 0.05 0.10 -0.04 1.90 2.00 2rn7A12 ARG 84 HB3 0.00 -0.13 0.10 -0.04 1.80 1.74 2rn7A12 ARG 84 HG2 0.00 -0.01 -0.57 -0.04 1.67 1.06 2rn7A12 ARG 84 HG3 0.00 0.05 -0.07 -0.04 1.67 1.61 2rn7A12 ARG 84 HD2 0.00 0.03 -0.03 -0.04 3.22 3.18 2rn7A12 ARG 84 HD3 0.00 -0.06 -0.06 -0.04 3.22 3.07 2rn7A12 ARG 85 H 0.00 -0.03 -0.15 -0.55 8.46 7.73 2rn7A12 ARG 85 HA 0.00 -0.05 0.29 -0.75 4.34 3.83 2rn7A12 ARG 85 HB2 0.01 0.33 0.17 -0.04 1.90 2.37 2rn7A12 ARG 85 HB3 0.01 -0.05 0.07 -0.04 1.80 1.78 2rn7A12 ARG 85 HG2 0.00 -0.04 -0.05 -0.04 1.67 1.54 2rn7A12 ARG 85 HG3 0.00 0.03 -0.38 -0.04 1.67 1.29 2rn7A12 ARG 85 HD2 0.01 -0.02 -0.01 -0.04 3.22 3.15 2rn7A12 ARG 85 HD3 0.00 -0.02 -0.02 -0.04 3.22 3.14 2rn7A12 SER 86 H 0.01 0.09 -0.01 -0.55 8.46 8.00 2rn7A12 SER 86 HA 0.01 0.20 0.58 -0.75 4.49 4.53 2rn7A12 SER 86 HB2 0.01 -0.00 0.21 -0.04 3.95 4.12 2rn7A12 SER 86 HB3 0.01 0.04 0.11 -0.04 3.93 4.05 2rn7A12 ASN 87 H 0.01 0.55 -0.20 -0.55 8.53 8.34 2rn7A12 ASN 87 HA 0.01 0.21 0.84 -0.75 4.76 5.06 2rn7A12 ASN 87 HB2 0.01 0.00 0.06 -0.04 2.88 2.92 2rn7A12 ASN 87 HB3 0.01 -0.02 -0.09 -0.04 2.79 2.64 2rn7A12 ASN 87 HD21 0.01 -0.01 0.04 -0.04 7.03 7.03 2rn7A12 ASN 87 HD22 0.01 0.03 0.05 -0.04 7.74 7.79 2rn7A12 ASP 88 H 0.01 0.28 -0.27 -0.55 8.40 7.88 2rn7A12 ASP 88 HA 0.01 0.08 0.67 -0.75 4.63 4.64 2rn7A12 ASP 88 HB2 0.01 0.03 0.16 -0.04 2.71 2.87 2rn7A12 ASP 88 HB3 0.01 0.05 0.12 -0.04 2.70 2.84 2rn7A12 ILE 89 H 0.02 0.43 0.16 -0.55 8.25 8.30 2rn7A12 ILE 89 HA 0.01 0.15 0.48 -0.75 4.18 4.07 2rn7A12 ILE 89 HB 0.01 -0.02 0.10 -0.04 1.89 1.95 2rn7A12 ILE 89 HG12 0.01 -0.01 0.03 -0.04 1.49 1.48 2rn7A12 ILE 89 HG13 0.02 0.15 0.16 -0.04 1.21 1.49 2rn7A12 ILE 89 HG23 0.01 -0.01 -0.09 -0.04 0.93 0.80 2rn7A12 ILE 89 HD13 0.02 -0.00 -0.17 -0.04 0.88 0.69 2rn7A12 LEU 90 H 0.02 -0.02 -0.36 -0.55 8.37 7.47 2rn7A12 LEU 90 HA 0.03 0.02 0.46 -0.75 4.35 4.11 2rn7A12 LEU 90 HB2 0.03 -0.02 0.06 -0.04 1.64 1.67 2rn7A12 LEU 90 HB3 0.05 0.11 0.01 -0.04 1.64 1.76 2rn7A12 LEU 90 HG 0.03 -0.07 0.03 -0.04 1.64 1.59 2rn7A12 LEU 90 HD13 0.04 0.00 0.01 -0.04 0.93 0.95 2rn7A12 LEU 90 HD23 0.05 0.01 -0.03 -0.04 0.89 0.87 2rn7A12 ARG 91 H 0.03 0.07 0.11 -0.55 8.46 8.11 2rn7A12 ARG 91 HA 0.02 0.22 0.73 -0.75 4.34 4.55 2rn7A12 ARG 91 HB2 0.02 0.08 0.07 -0.04 1.90 2.02 2rn7A12 ARG 91 HB3 0.02 0.04 0.07 -0.04 1.80 1.89 2rn7A12 ARG 91 HG2 0.01 -0.39 0.19 -0.04 1.67 1.44 2rn7A12 ARG 91 HG3 0.01 0.08 0.09 -0.04 1.67 1.81 2rn7A12 ARG 91 HD2 0.01 -0.00 0.04 -0.04 3.22 3.23 2rn7A12 ARG 91 HD3 0.01 0.04 0.03 -0.04 3.22 3.26 2rn7A12 LEU 92 H 0.02 0.12 0.09 -0.55 8.37 8.05 2rn7A12 LEU 92 HA 0.03 0.06 0.45 -0.75 4.35 4.13 2rn7A12 LEU 92 HB2 0.01 0.03 0.11 -0.04 1.64 1.76 2rn7A12 LEU 92 HB3 0.01 -0.03 0.15 -0.04 1.64 1.73 2rn7A12 LEU 92 HG 0.02 -0.03 -0.37 -0.04 1.64 1.22 2rn7A12 LEU 92 HD13 0.01 0.01 -0.03 -0.04 0.93 0.88 2rn7A12 LEU 92 HD23 0.01 0.00 -0.03 -0.04 0.89 0.82 2rn7A12 ALA 93 H 0.06 0.17 0.17 -0.55 8.40 8.25 2rn7A12 ALA 93 HA 0.09 0.08 0.56 -0.75 4.34 4.31 2rn7A12 ALA 93 HB3 0.17 0.01 0.14 -0.04 1.41 1.70 2rn7A12 SER 94 H -0.00 0.31 0.18 -0.55 8.46 8.40 2rn7A12 SER 94 HA 0.09 0.21 0.78 -0.75 4.49 4.82 2rn7A12 SER 94 HB2 0.01 0.06 -0.09 -0.04 3.95 3.89 2rn7A12 SER 94 HB3 -0.03 0.07 0.06 -0.04 3.93 3.99 2rn7A12 ALA 95 H -0.04 0.21 0.03 -0.55 8.40 8.05 2rn7A12 ALA 95 HA -0.10 0.08 0.36 -0.75 4.34 3.92 2rn7A12 ALA 95 HB3 -0.39 0.08 0.01 -0.04 1.41 1.07 2rn7A12 TYR 96 H -0.44 0.82 -0.12 -0.55 8.29 8.01 2rn7A12 TYR 96 HA -0.13 0.10 0.34 -0.75 4.56 4.12 2rn7A12 TYR 96 HB2 -0.18 0.04 -0.05 -0.04 3.06 2.82 2rn7A12 TYR 96 HB3 -0.29 0.01 0.07 -0.04 2.98 2.73 2rn7A12 TYR 96 HD2 -0.01 0.00 -0.02 -0.04 7.15 7.08 2rn7A12 TYR 96 HE2 0.00 -0.01 0.00 -0.04 6.85 6.80 2rn7A12 PHE 97 H 0.15 0.03 -0.65 -0.55 8.34 7.32 2rn7A12 PHE 97 HA 0.05 0.23 0.79 -0.75 4.62 4.94 2rn7A12 PHE 97 HB2 0.04 0.01 0.01 -0.04 3.15 3.17 2rn7A12 PHE 97 HB3 0.03 0.01 0.16 -0.04 3.06 3.23 2rn7A12 PHE 97 HD2 0.07 0.01 -0.05 -0.04 7.28 7.28 2rn7A12 PHE 97 HE2 0.06 0.01 -0.04 -0.04 7.38 7.37 2rn7A12 PHE 97 HZ 0.05 0.00 -0.04 -0.04 7.32 7.29 2rn7A12 ALA 98 H 0.03 0.50 -0.41 -0.55 8.40 7.97 2rn7A12 ALA 98 HA 0.05 0.21 0.83 -0.75 4.34 4.69 2rn7A12 ALA 98 HB3 0.01 0.01 0.06 -0.04 1.41 1.45 2rn7A12 LYS 99 H 0.02 0.10 -0.16 -0.55 8.42 7.84 2rn7A12 LYS 99 HA 0.01 0.19 0.69 -0.75 4.32 4.46 2rn7A12 LYS 99 HB2 0.00 0.03 -0.01 -0.04 1.87 1.85 2rn7A12 LYS 99 HB3 0.01 0.03 0.15 -0.04 1.79 1.94 2rn7A12 LYS 99 HG2 -0.00 -0.01 -0.04 -0.04 1.46 1.37 2rn7A12 LYS 99 HG3 -0.01 0.22 -0.03 -0.04 1.46 1.60 2rn7A12 LYS 99 HD2 0.01 -0.00 -0.00 -0.04 1.69 1.65 2rn7A12 LYS 99 HD3 0.01 -0.04 -0.06 -0.04 1.68 1.54 2rn7A12 LYS 99 HE2 0.04 -0.05 0.00 -0.04 2.99 2.95 2rn7A12 LYS 99 HE3 -0.00 0.03 -0.01 -0.04 2.99 2.97 2rn7A12 ALA 100 H 0.03 -0.01 -0.53 -0.55 8.40 7.35 2rn7A12 ALA 100 HA 0.02 -0.04 0.28 -0.75 4.34 3.85 2rn7A12 ALA 100 HB3 0.01 0.07 0.05 -0.04 1.41 1.50 2rn7A12 GLU 101 H 0.04 0.04 0.03 -0.55 8.60 8.16 2rn7A12 GLU 101 HA 0.06 0.07 0.35 -0.75 4.29 4.01 2rn7A12 GLU 101 HB2 0.05 -0.03 0.04 -0.04 2.09 2.11 2rn7A12 GLU 101 HB3 0.06 0.12 0.05 -0.04 1.99 2.18 2rn7A12 GLU 101 HG2 0.19 0.03 0.02 -0.04 2.34 2.54 2rn7A12 GLU 101 HG3 0.08 0.05 -0.00 -0.04 2.34 2.43 2rn7A12 PHE 102 H 0.16 0.09 0.15 -0.55 8.34 8.19 2rn7A12 PHE 102 HA -0.02 0.18 0.84 -0.75 4.62 4.87 2rn7A12 PHE 102 HB2 -0.02 0.01 0.10 -0.04 3.15 3.20 2rn7A12 PHE 102 HB3 -0.03 0.09 -0.02 -0.04 3.06 3.05 2rn7A12 PHE 102 HD2 -0.02 0.07 0.05 -0.04 7.28 7.33 2rn7A12 PHE 102 HE2 -0.01 -0.00 0.02 -0.04 7.38 7.35 2rn7A12 PHE 102 HZ -0.01 -0.01 0.02 -0.04 7.32 7.27 2rn7A12 ASP 103 H 0.04 0.10 0.13 -0.55 8.40 8.12 2rn7A12 ASP 103 HA -0.02 0.08 0.48 -0.75 4.63 4.42 2rn7A12 ASP 103 HB2 -0.02 0.03 0.04 -0.04 2.71 2.71 2rn7A12 ASP 103 HB3 -0.06 0.01 0.10 -0.04 2.70 2.71 2rn7A12 ARG 104 H -0.08 0.22 0.22 -0.55 8.46 8.28 2rn7A12 ARG 104 HA -0.07 0.12 0.76 -0.75 4.34 4.40 2rn7A12 ARG 104 HB2 -0.07 0.06 -0.20 -0.04 1.90 1.65 2rn7A12 ARG 104 HB3 -0.23 -0.02 0.00 -0.04 1.80 1.51 2rn7A12 ARG 104 HG2 -0.21 0.19 0.07 -0.04 1.67 1.67 2rn7A12 ARG 104 HG3 -0.09 -0.01 0.08 -0.04 1.67 1.61 2rn7A12 ARG 104 HD2 -0.10 -0.01 -0.03 -0.04 3.22 3.04 2rn7A12 ARG 104 HD3 -0.27 -0.03 -0.05 -0.04 3.22 2.83 2rn7A12 LEU 105 H -0.13 0.16 0.13 -0.55 8.37 7.99 2rn7A12 LEU 105 HA -0.29 0.22 0.93 -0.75 4.35 4.45 2rn7A12 LEU 105 HB2 -0.05 0.00 -0.05 -0.04 1.64 1.49 2rn7A12 LEU 105 HB3 -0.04 0.02 -0.03 -0.04 1.64 1.55 2rn7A12 LEU 105 HG 0.06 0.04 0.12 -0.04 1.64 1.82 2rn7A12 LEU 105 HD13 0.00 0.01 0.09 -0.04 0.93 1.00 2rn7A12 LEU 105 HD23 0.03 0.01 -0.01 -0.04 0.89 0.87 2rn7A12 TRP 106 H 0.01 0.16 0.14 -0.55 7.97 7.75 2rn7A12 TRP 106 HA 0.02 0.13 0.77 -0.75 4.62 4.79 2rn7A12 TRP 106 HB2 0.01 0.05 0.17 -0.04 3.23 3.42 2rn7A12 TRP 106 HB3 0.01 -0.03 0.05 -0.04 3.23 3.22 2rn7A12 TRP 106 HD1 0.01 0.01 0.05 -0.04 7.22 7.26 2rn7A12 TRP 106 HE1 0.01 0.02 -0.00 -0.04 10.20 10.19 2rn7A12 TRP 106 HE3 0.02 -0.05 0.03 -0.04 7.59 7.55 2rn7A12 TRP 106 HZ2 0.02 0.01 -0.02 -0.04 7.44 7.41 2rn7A12 TRP 106 HZ3 0.03 0.01 -0.02 -0.04 7.13 7.10 2rn7A12 TRP 106 HH2 0.03 0.01 -0.02 -0.04 7.19 7.16 2rn7A12 LYS 107 H 0.25 0.20 0.13 -0.55 8.42 8.45 2rn7A12 LYS 107 HA 0.09 0.16 0.49 -0.75 4.32 4.31 2rn7A12 LYS 107 HB2 0.10 -0.00 0.10 -0.04 1.87 2.03 2rn7A12 LYS 107 HB3 0.06 0.01 0.18 -0.04 1.79 2.01 2rn7A12 LYS 107 HG2 0.05 0.05 -0.01 -0.04 1.46 1.51 2rn7A12 LYS 107 HG3 0.04 0.01 0.03 -0.04 1.46 1.50 2rn7A12 LYS 107 HD2 0.03 -0.00 0.00 -0.04 1.69 1.68 2rn7A12 LYS 107 HD3 0.04 0.03 -0.13 -0.04 1.68 1.58 2rn7A12 LYS 107 HE2 -0.00 0.00 -0.08 -0.04 2.99 2.87 2rn7A12 LYS 107 HE3 0.00 0.00 -0.01 -0.04 2.99 2.95 2rn7A12 LYS 108 H 0.20 0.07 -0.89 -0.55 8.42 7.24 2rn7A12 LYS 108 HA 0.05 0.22 0.49 -0.75 4.32 4.32 2rn7A12 LYS 108 HB2 -0.00 0.04 0.03 -0.04 1.87 1.90 2rn7A12 LYS 108 HB3 0.03 0.00 -0.04 -0.04 1.79 1.74 2rn7A12 LYS 108 HG2 0.18 -0.13 -0.08 -0.04 1.46 1.40 2rn7A12 LYS 108 HG3 0.04 0.06 -0.01 -0.04 1.46 1.51 2rn7A12 LYS 108 HD2 -0.30 0.01 0.00 -0.04 1.69 1.36 2rn7A12 LYS 108 HD3 -0.14 0.03 -0.00 -0.04 1.68 1.53 2rn7A12 LYS 108 HE2 -0.13 0.02 -0.02 -0.04 2.99 2.81 2rn7A12 LYS 108 HE3 -0.32 -0.05 -0.01 -0.04 2.99 2.57