============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 21 rings ring int. center anis. iso. HIS 12 0.900 -15.155 11.069 -5.958 -99.200 -91.000 TRP 27 1.040 -2.587 -12.327 4.400 -99.200 -91.000 TRP6 27 1.020 -4.170 -11.152 5.697 -99.200 -91.000 PHE 29 1.000 3.337 -7.884 8.774 -99.200 -91.000 TRP 39 1.040 6.549 -1.545 11.052 -99.200 -91.000 TRP6 39 1.020 6.733 -1.057 8.751 -99.200 -91.000 TRP 43 1.040 -5.902 -9.569 0.901 -99.200 -91.000 TRP6 43 1.020 -4.146 -11.123 0.640 -99.200 -91.000 PHE 44 1.000 -0.696 -3.191 2.084 -99.200 -91.000 PHE 52 1.000 -7.634 -0.180 -5.205 -99.200 -91.000 TYR 53 0.840 -5.810 0.005 4.189 -99.200 -91.000 TYR 54 0.840 -9.984 -4.721 -0.418 -99.200 -91.000 PHE 71 1.000 2.596 8.159 -3.121 -99.200 -91.000 HIS 86 0.900 13.494 -9.779 4.234 -99.200 -91.000 PHE 88 1.000 7.298 -2.818 -0.474 -99.200 -91.000 HIS 92 0.900 3.045 12.859 -5.488 -99.200 -91.000 TYR 98 0.840 0.950 6.571 2.012 -99.200 -91.000 PHE 99 1.000 9.240 4.224 5.110 -99.200 -91.000 PHE 100 1.000 3.302 0.690 1.110 -99.200 -91.000 TRP 111 1.040 3.966 -7.703 -2.285 -99.200 -91.000 TRP6 111 1.020 1.828 -7.032 -3.021 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2yryA12 GLY 1 HA2 0.00 -0.09 0.22 -0.51 4.01 3.63 2yryA12 GLY 1 HA3 0.00 -0.03 0.12 -0.51 4.01 3.59 2yryA12 SER 2 H 0.00 0.16 0.09 -0.55 8.46 8.17 2yryA12 SER 2 HA 0.00 0.16 0.81 -0.75 4.49 4.71 2yryA12 SER 2 HB2 0.00 -0.05 0.02 -0.04 3.95 3.89 2yryA12 SER 2 HB3 0.00 -0.02 -0.04 -0.04 3.93 3.83 2yryA12 SER 3 H 0.00 0.32 0.14 -0.55 8.46 8.37 2yryA12 SER 3 HA 0.00 0.03 0.45 -0.75 4.49 4.22 2yryA12 SER 3 HB2 0.00 0.10 -0.37 -0.04 3.95 3.64 2yryA12 SER 3 HB3 0.00 0.01 -0.09 -0.04 3.93 3.81 2yryA12 GLY 4 H 0.00 0.08 0.06 -0.55 8.43 8.03 2yryA12 GLY 4 HA2 0.00 0.03 0.31 -0.51 4.01 3.84 2yryA12 GLY 4 HA3 0.00 0.19 0.69 -0.51 4.01 4.38 2yryA12 SER 5 H 0.00 0.15 0.16 -0.55 8.46 8.23 2yryA12 SER 5 HA 0.01 0.22 0.99 -0.75 4.49 4.96 2yryA12 SER 5 HB2 0.01 0.05 0.02 -0.04 3.95 3.98 2yryA12 SER 5 HB3 0.01 0.01 -0.01 -0.04 3.93 3.90 2yryA12 SER 6 H 0.01 0.27 0.07 -0.55 8.46 8.27 2yryA12 SER 6 HA 0.01 0.02 0.59 -0.75 4.49 4.35 2yryA12 SER 6 HB2 0.01 0.11 -0.17 -0.04 3.95 3.86 2yryA12 SER 6 HB3 0.01 0.02 -0.02 -0.04 3.93 3.90 2yryA12 GLY 7 H 0.01 0.11 0.11 -0.55 8.43 8.12 2yryA12 GLY 7 HA2 0.01 0.03 0.34 -0.51 4.01 3.89 2yryA12 GLY 7 HA3 0.01 0.21 0.82 -0.51 4.01 4.54 2yryA12 GLY 8 H 0.02 0.09 0.00 -0.55 8.43 8.00 2yryA12 GLY 8 HA2 0.02 0.05 0.41 -0.51 4.01 3.98 2yryA12 GLY 8 HA3 0.02 0.12 0.39 -0.51 4.01 4.04 2yryA12 LYS 9 H 0.03 0.20 0.11 -0.55 8.42 8.20 2yryA12 LYS 9 HA 0.04 0.05 0.36 -0.75 4.32 4.01 2yryA12 LYS 9 HB2 0.05 0.14 -0.27 -0.04 1.87 1.75 2yryA12 LYS 9 HB3 0.08 -0.02 0.29 -0.04 1.79 2.10 2yryA12 LYS 9 HG2 0.04 0.01 0.07 -0.04 1.46 1.54 2yryA12 LYS 9 HG3 0.03 -0.02 0.04 -0.04 1.46 1.47 2yryA12 LYS 9 HD2 0.02 0.02 -0.00 -0.04 1.69 1.68 2yryA12 LYS 9 HD3 0.02 0.02 -0.06 -0.04 1.68 1.62 2yryA12 LYS 9 HE2 0.01 0.02 0.01 -0.04 2.99 2.99 2yryA12 LYS 9 HE3 0.03 -0.02 0.05 -0.04 2.99 3.01 2yryA12 ARG 10 H 0.01 0.03 -0.27 -0.55 8.46 7.69 2yryA12 ARG 10 HA -0.08 0.23 0.57 -0.75 4.34 4.31 2yryA12 ARG 10 HB2 -0.01 -0.17 0.02 -0.04 1.90 1.69 2yryA12 ARG 10 HB3 -0.05 0.02 0.09 -0.04 1.80 1.81 2yryA12 ARG 10 HG2 -0.16 0.10 0.12 -0.04 1.67 1.69 2yryA12 ARG 10 HG3 -0.09 0.07 0.07 -0.04 1.67 1.68 2yryA12 ARG 10 HD2 -0.02 0.04 0.04 -0.04 3.22 3.24 2yryA12 ARG 10 HD3 -0.00 -0.09 0.04 -0.04 3.22 3.13 2yryA12 SER 11 H 0.03 0.20 -0.83 -0.55 8.46 7.31 2yryA12 SER 11 HA -0.05 0.12 0.40 -0.75 4.49 4.21 2yryA12 SER 11 HB2 0.03 -0.06 0.00 -0.04 3.95 3.88 2yryA12 SER 11 HB3 0.06 -0.00 0.03 -0.04 3.93 3.97 2yryA12 HIS 12 H 0.17 0.10 -0.00 -0.55 8.41 8.13 2yryA12 HIS 12 HA 0.01 0.02 0.33 -0.75 4.63 4.23 2yryA12 HIS 12 HB2 0.00 0.02 0.00 -0.04 3.26 3.25 2yryA12 HIS 12 HB3 0.01 -0.02 0.13 -0.04 3.20 3.27 2yryA12 HIS 12 HD2 0.00 0.09 0.19 -0.04 6.97 7.20 2yryA12 HIS 12 HE1 -0.01 -0.00 -0.01 -0.04 7.75 7.69 2yryA12 SER 13 H -0.97 0.06 -0.62 -0.55 8.46 6.39 2yryA12 SER 13 HA -0.10 0.07 0.51 -0.75 4.49 4.22 2yryA12 SER 13 HB2 -0.04 0.04 0.02 -0.04 3.95 3.94 2yryA12 SER 13 HB3 0.02 0.14 -0.07 -0.04 3.93 3.98 2yryA12 MET 14 H -0.07 0.10 0.13 -0.55 8.47 8.08 2yryA12 MET 14 HA -0.09 0.16 0.72 -0.75 4.52 4.56 2yryA12 MET 14 HB2 0.04 -0.04 0.04 -0.04 2.15 2.15 2yryA12 MET 14 HB3 0.11 -0.03 0.03 -0.04 2.03 2.10 2yryA12 MET 14 HG2 -0.00 -0.03 0.02 -0.04 2.63 2.58 2yryA12 MET 14 HG3 -0.06 0.19 -0.03 -0.04 2.56 2.62 2yryA12 MET 14 HE3 -0.01 -0.02 -0.05 -0.04 2.10 1.98 2yryA12 LYS 15 H -0.04 0.24 0.16 -0.55 8.42 8.22 2yryA12 LYS 15 HA -0.25 0.08 0.60 -0.75 4.32 4.00 2yryA12 LYS 15 HB2 -0.07 -0.03 -0.09 -0.04 1.87 1.64 2yryA12 LYS 15 HB3 -0.11 0.03 -0.11 -0.04 1.79 1.56 2yryA12 LYS 15 HG2 -0.10 0.05 0.07 -0.04 1.46 1.44 2yryA12 LYS 15 HG3 -0.06 0.06 -0.47 -0.04 1.46 0.94 2yryA12 LYS 15 HD2 -0.03 -0.03 -0.09 -0.04 1.69 1.49 2yryA12 LYS 15 HD3 -0.05 -0.01 -0.04 -0.04 1.68 1.54 2yryA12 LYS 15 HE2 0.01 0.03 -0.11 -0.04 2.99 2.88 2yryA12 LYS 15 HE3 -0.00 -0.03 -0.05 -0.04 2.99 2.87 2yryA12 ARG 16 H -0.46 0.15 0.05 -0.55 8.46 7.66 2yryA12 ARG 16 HA -0.28 0.13 0.76 -0.75 4.34 4.20 2yryA12 ARG 16 HB2 -1.90 -0.02 -0.08 -0.04 1.90 -0.14 2yryA12 ARG 16 HB3 -0.42 -0.02 0.04 -0.04 1.80 1.36 2yryA12 ARG 16 HG2 -0.05 0.21 -0.37 -0.04 1.67 1.42 2yryA12 ARG 16 HG3 0.12 -0.04 -0.13 -0.04 1.67 1.58 2yryA12 ARG 16 HD2 0.24 -0.05 -0.17 -0.04 3.22 3.20 2yryA12 ARG 16 HD3 0.05 -0.04 -0.16 -0.04 3.22 3.03 2yryA12 ASN 17 H -0.04 0.14 0.11 -0.55 8.53 8.19 2yryA12 ASN 17 HA -0.04 0.16 0.53 -0.75 4.76 4.65 2yryA12 ASN 17 HB2 -0.00 -0.01 0.12 -0.04 2.88 2.94 2yryA12 ASN 17 HB3 -0.01 -0.11 0.04 -0.04 2.79 2.68 2yryA12 ASN 17 HD21 0.00 -0.00 0.04 -0.04 7.03 7.03 2yryA12 ASN 17 HD22 -0.01 0.01 -0.01 -0.04 7.74 7.70 2yryA12 PRO 18 HA -0.01 0.15 0.39 -0.51 4.44 4.45 2yryA12 PRO 18 HB2 -0.01 0.04 -0.04 -0.04 2.28 2.23 2yryA12 PRO 18 HB3 -0.02 0.07 0.09 -0.04 2.02 2.12 2yryA12 PRO 18 HG2 -0.01 -0.04 0.11 -0.04 2.03 2.05 2yryA12 PRO 18 HG3 -0.02 0.07 0.09 -0.04 2.03 2.13 2yryA12 PRO 18 HD2 -0.02 0.03 0.24 -0.04 3.68 3.88 2yryA12 PRO 18 HD3 -0.03 0.24 0.22 -0.04 3.65 4.04 2yryA12 ASN 19 H -0.01 0.05 -0.08 -0.55 8.53 7.95 2yryA12 ASN 19 HA -0.00 0.08 0.36 -0.75 4.76 4.45 2yryA12 ASN 19 HB2 0.00 0.03 -0.05 -0.04 2.88 2.82 2yryA12 ASN 19 HB3 -0.00 0.00 0.06 -0.04 2.79 2.82 2yryA12 ASN 19 HD21 -0.00 0.03 0.02 -0.04 7.03 7.04 2yryA12 ASN 19 HD22 -0.00 0.00 0.02 -0.04 7.74 7.72 2yryA12 ALA 20 H 0.01 -0.08 -0.43 -0.55 8.40 7.35 2yryA12 ALA 20 HA 0.01 0.04 0.34 -0.75 4.34 3.98 2yryA12 ALA 20 HB3 0.03 -0.04 -0.00 -0.04 1.41 1.36 2yryA12 PRO 21 HA 0.01 0.08 0.45 -0.51 4.44 4.47 2yryA12 PRO 21 HB2 0.00 0.06 -0.06 -0.04 2.28 2.25 2yryA12 PRO 21 HB3 0.00 0.04 0.11 -0.04 2.02 2.14 2yryA12 PRO 21 HG2 0.01 -0.04 0.12 -0.04 2.03 2.07 2yryA12 PRO 21 HG3 0.00 0.04 0.09 -0.04 2.03 2.12 2yryA12 PRO 21 HD2 0.01 -0.02 0.22 -0.04 3.68 3.85 2yryA12 PRO 21 HD3 0.01 0.21 0.22 -0.04 3.65 4.04 2yryA12 VAL 22 H 0.02 0.14 0.15 -0.55 8.24 8.00 2yryA12 VAL 22 HA 0.05 0.03 0.44 -0.75 4.13 3.89 2yryA12 VAL 22 HB 0.05 0.06 0.05 -0.04 2.12 2.24 2yryA12 VAL 22 HG13 0.03 -0.01 0.06 -0.04 0.97 1.00 2yryA12 VAL 22 HG23 0.04 -0.00 -0.23 -0.04 0.95 0.72 2yryA12 THR 23 H 0.02 0.46 0.47 -0.55 8.28 8.68 2yryA12 THR 23 HA -0.03 0.06 0.46 -0.75 4.39 4.12 2yryA12 THR 23 HB -0.02 -0.11 0.15 -0.04 4.32 4.29 2yryA12 THR 23 HG23 -0.04 -0.01 -0.01 -0.04 1.22 1.12 2yryA12 LYS 24 H -0.04 0.26 0.20 -0.55 8.42 8.28 2yryA12 LYS 24 HA -0.24 0.17 0.67 -0.75 4.32 4.17 2yryA12 LYS 24 HB2 -0.31 0.06 -0.25 -0.04 1.87 1.32 2yryA12 LYS 24 HB3 -0.58 -0.08 -0.02 -0.04 1.79 1.07 2yryA12 LYS 24 HG2 -1.04 0.02 -0.08 -0.04 1.46 0.32 2yryA12 LYS 24 HG3 -0.52 0.07 0.03 -0.04 1.46 1.00 2yryA12 LYS 24 HD2 -0.63 0.09 -0.14 -0.04 1.69 0.97 2yryA12 LYS 24 HD3 -2.15 -0.08 -0.15 -0.04 1.68 -0.74 2yryA12 LYS 24 HE2 -1.11 -0.05 -0.37 -0.04 2.99 1.42 2yryA12 LYS 24 HE3 -1.57 -0.01 -0.14 -0.04 2.99 1.23 2yryA12 ALA 25 H -0.21 0.26 0.15 -0.55 8.40 8.05 2yryA12 ALA 25 HA -0.01 0.24 1.04 -0.75 4.34 4.85 2yryA12 ALA 25 HB3 -0.01 0.01 0.03 -0.04 1.41 1.40 2yryA12 GLY 26 H -0.73 0.67 0.32 -0.55 8.43 8.14 2yryA12 GLY 26 HA2 0.22 0.02 0.43 -0.51 4.01 4.17 2yryA12 GLY 26 HA3 0.42 0.07 0.35 -0.51 4.01 4.34 2yryA12 TRP 27 H 0.73 0.14 0.16 -0.55 7.97 8.44 2yryA12 TRP 27 HA 0.37 0.08 0.65 -0.75 4.62 4.98 2yryA12 TRP 27 HB2 0.32 -0.04 0.21 -0.04 3.23 3.67 2yryA12 TRP 27 HB3 0.19 0.07 -0.01 -0.04 3.23 3.43 2yryA12 TRP 27 HD1 0.42 0.00 0.06 -0.04 7.22 7.66 2yryA12 TRP 27 HE1 -0.25 0.03 0.00 -0.04 10.20 9.94 2yryA12 TRP 27 HE3 0.19 0.10 -0.35 -0.04 7.59 7.49 2yryA12 TRP 27 HZ2 -0.24 -0.05 0.06 -0.04 7.44 7.17 2yryA12 TRP 27 HZ3 0.17 0.16 -0.05 -0.04 7.13 7.37 2yryA12 TRP 27 HH2 0.04 -0.09 0.13 -0.04 7.19 7.23 2yryA12 LEU 28 H -0.00 0.42 0.43 -0.55 8.37 8.67 2yryA12 LEU 28 HA 0.12 0.17 1.00 -0.75 4.35 4.88 2yryA12 LEU 28 HB2 -1.50 0.02 0.08 -0.04 1.64 0.20 2yryA12 LEU 28 HB3 -0.78 -0.03 0.08 -0.04 1.64 0.87 2yryA12 LEU 28 HG -0.43 -0.05 -0.40 -0.04 1.64 0.72 2yryA12 LEU 28 HD13 -1.84 -0.01 -0.13 -0.04 0.93 -1.09 2yryA12 LEU 28 HD23 -0.24 -0.02 -0.06 -0.04 0.89 0.53 2yryA12 PHE 29 H 0.18 0.42 0.23 -0.55 8.34 8.62 2yryA12 PHE 29 HA 0.13 0.31 1.00 -0.75 4.62 5.31 2yryA12 PHE 29 HB2 -0.03 -0.08 0.04 -0.04 3.15 3.04 2yryA12 PHE 29 HB3 0.29 -0.01 -0.23 -0.04 3.06 3.06 2yryA12 PHE 29 HD2 0.07 -0.02 -0.29 -0.04 7.28 7.00 2yryA12 PHE 29 HE2 0.07 0.02 -0.12 -0.04 7.38 7.31 2yryA12 PHE 29 HZ 0.03 0.01 -0.08 -0.04 7.32 7.24 2yryA12 LYS 30 H 0.19 0.68 0.31 -0.55 8.42 9.06 2yryA12 LYS 30 HA 0.22 0.19 0.92 -0.75 4.32 4.89 2yryA12 LYS 30 HB2 0.41 -0.03 0.09 -0.04 1.87 2.30 2yryA12 LYS 30 HB3 0.06 -0.01 0.16 -0.04 1.79 1.96 2yryA12 LYS 30 HG2 -0.01 0.12 0.02 -0.04 1.46 1.55 2yryA12 LYS 30 HG3 0.24 0.05 0.15 -0.04 1.46 1.86 2yryA12 LYS 30 HD2 0.22 -0.03 -0.02 -0.04 1.69 1.81 2yryA12 LYS 30 HD3 -0.26 -0.01 -0.01 -0.04 1.68 1.35 2yryA12 LYS 30 HE2 0.33 -0.03 -0.01 -0.04 2.99 3.24 2yryA12 LYS 30 HE3 0.01 0.03 -0.05 -0.04 2.99 2.94 2yryA12 GLN 31 H -0.28 0.30 0.24 -0.55 8.47 8.19 2yryA12 GLN 31 HA -1.37 0.11 0.50 -0.75 4.36 2.85 2yryA12 GLN 31 HB2 -1.22 -0.01 0.12 -0.04 2.15 1.00 2yryA12 GLN 31 HB3 -0.63 -0.06 0.06 -0.04 2.02 1.35 2yryA12 GLN 31 HG2 -1.01 -0.01 0.11 -0.04 2.40 1.44 2yryA12 GLN 31 HG3 -2.30 -0.02 0.01 -0.04 2.39 0.04 2yryA12 GLN 31 HE21 -0.59 -0.05 -0.07 -0.04 6.97 6.21 2yryA12 GLN 31 HE22 -1.11 0.03 -0.08 -0.04 7.69 6.50 2yryA12 ALA 32 H -0.62 0.51 0.26 -0.55 8.40 8.01 2yryA12 ALA 32 HA -0.19 0.11 0.58 -0.75 4.34 4.09 2yryA12 ALA 32 HB3 -0.17 -0.00 0.02 -0.04 1.41 1.21 2yryA12 SER 33 H -0.31 0.32 -0.71 -0.55 8.46 7.21 2yryA12 SER 33 HA -0.25 0.07 0.23 -0.75 4.49 3.79 2yryA12 SER 33 HB2 -0.25 -0.02 -0.00 -0.04 3.95 3.64 2yryA12 SER 33 HB3 -0.24 0.05 -0.00 -0.04 3.93 3.70 2yryA12 SER 34 H -0.14 -0.02 -0.56 -0.55 8.46 7.19 2yryA12 SER 34 HA -0.08 0.00 0.29 -0.75 4.49 3.95 2yryA12 SER 34 HB2 -0.08 -0.05 0.01 -0.04 3.95 3.78 2yryA12 SER 34 HB3 -0.05 -0.00 -0.05 -0.04 3.93 3.78 2yryA12 GLY 35 H -0.10 0.24 -0.22 -0.55 8.43 7.80 2yryA12 GLY 35 HA2 -0.08 0.15 0.58 -0.51 4.01 4.16 2yryA12 GLY 35 HA3 -0.06 -0.12 0.35 -0.51 4.01 3.66 2yryA12 VAL 36 H -0.06 0.03 0.10 -0.55 8.24 7.76 2yryA12 VAL 36 HA -0.06 0.03 0.33 -0.75 4.13 3.68 2yryA12 VAL 36 HB -0.04 0.01 -0.01 -0.04 2.12 2.04 2yryA12 VAL 36 HG13 -0.03 0.01 0.05 -0.04 0.97 0.97 2yryA12 VAL 36 HG23 -0.05 -0.02 -0.06 -0.04 0.95 0.78 2yryA12 LYS 37 H -0.06 0.10 0.13 -0.55 8.42 8.04 2yryA12 LYS 37 HA -0.16 0.19 0.85 -0.75 4.32 4.44 2yryA12 LYS 37 HB2 -0.08 0.07 0.08 -0.04 1.87 1.90 2yryA12 LYS 37 HB3 -0.04 -0.04 0.23 -0.04 1.79 1.89 2yryA12 LYS 37 HG2 -0.03 -0.01 0.01 -0.04 1.46 1.39 2yryA12 LYS 37 HG3 -0.03 -0.03 -0.23 -0.04 1.46 1.13 2yryA12 LYS 37 HD2 -0.19 0.01 0.02 -0.04 1.69 1.49 2yryA12 LYS 37 HD3 -0.11 0.03 0.01 -0.04 1.68 1.57 2yryA12 LYS 37 HE2 -0.08 0.08 0.02 -0.04 2.99 2.97 2yryA12 LYS 37 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.93 2yryA12 GLN 38 H -0.24 0.30 0.17 -0.55 8.47 8.14 2yryA12 GLN 38 HA 0.07 0.12 0.45 -0.75 4.36 4.24 2yryA12 GLN 38 HB2 0.07 -0.01 0.12 -0.04 2.15 2.29 2yryA12 GLN 38 HB3 -0.01 0.07 -0.42 -0.04 2.02 1.62 2yryA12 GLN 38 HG2 -0.06 -0.02 -0.27 -0.04 2.40 2.01 2yryA12 GLN 38 HG3 -0.00 0.02 -0.50 -0.04 2.39 1.86 2yryA12 GLN 38 HE21 -0.02 -0.02 -0.14 -0.04 6.97 6.75 2yryA12 GLN 38 HE22 0.01 0.01 -0.09 -0.04 7.69 7.59 2yryA12 TRP 39 H 0.26 0.24 0.11 -0.55 7.97 8.03 2yryA12 TRP 39 HA 0.04 0.19 0.80 -0.75 4.62 4.89 2yryA12 TRP 39 HB2 0.11 -0.00 -0.04 -0.04 3.23 3.26 2yryA12 TRP 39 HB3 0.21 -0.00 -0.24 -0.04 3.23 3.16 2yryA12 TRP 39 HD1 -0.02 -0.02 -0.27 -0.04 7.22 6.88 2yryA12 TRP 39 HE1 -0.07 0.02 -0.12 -0.04 10.20 9.98 2yryA12 TRP 39 HE3 0.08 0.01 -0.60 -0.04 7.59 7.04 2yryA12 TRP 39 HZ2 -0.11 0.02 -0.11 -0.04 7.44 7.20 2yryA12 TRP 39 HZ3 -0.05 0.08 -0.14 -0.04 7.13 6.98 2yryA12 TRP 39 HH2 0.04 -0.02 -0.22 -0.04 7.19 6.95 2yryA12 ASN 40 H 0.20 0.69 0.10 -0.55 8.53 8.97 2yryA12 ASN 40 HA 0.13 0.15 0.95 -0.75 4.76 5.24 2yryA12 ASN 40 HB2 0.04 0.11 0.11 -0.04 2.88 3.10 2yryA12 ASN 40 HB3 0.07 0.03 -0.07 -0.04 2.79 2.77 2yryA12 ASN 40 HD21 -0.02 0.07 -0.23 -0.04 7.03 6.81 2yryA12 ASN 40 HD22 -0.00 -0.01 -0.20 -0.04 7.74 7.49 2yryA12 LYS 41 H 0.00 0.19 0.12 -0.55 8.42 8.18 2yryA12 LYS 41 HA -0.53 0.21 0.83 -0.75 4.32 4.08 2yryA12 LYS 41 HB2 -1.10 -0.04 0.01 -0.04 1.87 0.71 2yryA12 LYS 41 HB3 -0.21 -0.01 0.19 -0.04 1.79 1.72 2yryA12 LYS 41 HG2 0.01 0.02 -0.27 -0.04 1.46 1.18 2yryA12 LYS 41 HG3 -1.15 0.01 -0.17 -0.04 1.46 0.12 2yryA12 LYS 41 HD2 -0.08 -0.02 -0.06 -0.04 1.69 1.49 2yryA12 LYS 41 HD3 -0.19 0.00 -0.01 -0.04 1.68 1.44 2yryA12 LYS 41 HE2 -0.19 -0.03 -0.09 -0.04 2.99 2.65 2yryA12 LYS 41 HE3 -0.34 -0.01 -0.03 -0.04 2.99 2.57 2yryA12 ARG 42 H 0.11 0.48 0.39 -0.55 8.46 8.88 2yryA12 ARG 42 HA 0.46 0.22 0.89 -0.75 4.34 5.16 2yryA12 ARG 42 HB2 0.38 -0.04 -0.08 -0.04 1.90 2.12 2yryA12 ARG 42 HB3 0.40 0.11 -0.08 -0.04 1.80 2.19 2yryA12 ARG 42 HG2 0.16 -0.12 -0.71 -0.04 1.67 0.95 2yryA12 ARG 42 HG3 0.11 -0.01 -0.17 -0.04 1.67 1.55 2yryA12 ARG 42 HD2 0.28 -0.07 -0.09 -0.04 3.22 3.30 2yryA12 ARG 42 HD3 0.29 0.18 0.09 -0.04 3.22 3.74 2yryA12 TRP 43 H 0.34 0.37 0.05 -0.55 7.97 8.18 2yryA12 TRP 43 HA -0.62 -0.01 0.53 -0.75 4.62 3.75 2yryA12 TRP 43 HB2 -1.12 -0.18 -0.29 -0.04 3.23 1.60 2yryA12 TRP 43 HB3 -0.16 0.14 -0.02 -0.04 3.23 3.15 2yryA12 TRP 43 HD1 -0.08 -0.01 -0.05 -0.04 7.22 7.04 2yryA12 TRP 43 HE1 -0.11 0.06 -0.06 -0.04 10.20 10.05 2yryA12 TRP 43 HE3 -2.48 -0.03 -0.15 -0.04 7.59 4.88 2yryA12 TRP 43 HZ2 -0.05 0.05 -0.07 -0.04 7.44 7.32 2yryA12 TRP 43 HZ3 -0.35 -0.15 -0.03 -0.04 7.13 6.56 2yryA12 TRP 43 HH2 0.01 0.06 -0.16 -0.04 7.19 7.06 2yryA12 PHE 44 H -0.43 0.37 0.39 -0.55 8.34 8.12 2yryA12 PHE 44 HA -0.24 0.15 0.91 -0.75 4.62 4.68 2yryA12 PHE 44 HB2 -0.50 0.16 0.23 -0.04 3.15 3.00 2yryA12 PHE 44 HB3 -0.58 -0.02 -0.05 -0.04 3.06 2.37 2yryA12 PHE 44 HD2 -0.38 0.01 -0.34 -0.04 7.28 6.52 2yryA12 PHE 44 HE2 -0.29 -0.00 -0.12 -0.04 7.38 6.92 2yryA12 PHE 44 HZ 0.11 0.00 -0.07 -0.04 7.32 7.31 2yryA12 VAL 45 H -0.20 0.40 0.27 -0.55 8.24 8.17 2yryA12 VAL 45 HA -0.04 0.14 0.97 -0.75 4.13 4.44 2yryA12 VAL 45 HB 0.27 0.07 0.10 -0.04 2.12 2.51 2yryA12 VAL 45 HG13 0.15 -0.01 -0.24 -0.04 0.97 0.83 2yryA12 VAL 45 HG23 -0.14 0.05 -0.21 -0.04 0.95 0.60 2yryA12 LEU 46 H 0.10 0.68 0.28 -0.55 8.37 8.89 2yryA12 LEU 46 HA -0.08 0.31 1.07 -0.75 4.35 4.89 2yryA12 LEU 46 HB2 0.26 0.00 0.04 -0.04 1.64 1.90 2yryA12 LEU 46 HB3 0.05 -0.27 0.29 -0.04 1.64 1.68 2yryA12 LEU 46 HG -0.02 -0.07 -0.21 -0.04 1.64 1.30 2yryA12 LEU 46 HD13 -0.09 -0.01 -0.28 -0.04 0.93 0.50 2yryA12 LEU 46 HD23 0.05 0.02 -0.19 -0.04 0.89 0.72 2yryA12 VAL 47 H -0.08 0.72 0.27 -0.55 8.24 8.60 2yryA12 VAL 47 HA 0.06 0.08 0.86 -0.75 4.13 4.39 2yryA12 VAL 47 HB 0.42 -0.02 -0.09 -0.04 2.12 2.39 2yryA12 VAL 47 HG13 0.14 0.02 -0.20 -0.04 0.97 0.89 2yryA12 VAL 47 HG23 0.12 0.07 -0.31 -0.04 0.95 0.79 2yryA12 ASP 48 H 0.05 0.25 0.13 -0.55 8.40 8.29 2yryA12 ASP 48 HA 0.03 0.07 0.35 -0.75 4.63 4.33 2yryA12 ASP 48 HB2 0.10 -0.06 -0.13 -0.04 2.71 2.58 2yryA12 ASP 48 HB3 0.13 0.13 0.20 -0.04 2.70 3.12 2yryA12 ARG 49 H -0.01 0.07 -0.07 -0.55 8.46 7.89 2yryA12 ARG 49 HA -0.04 0.00 0.25 -0.75 4.34 3.80 2yryA12 ARG 49 HB2 -0.01 0.03 -0.28 -0.04 1.90 1.60 2yryA12 ARG 49 HB3 -0.03 0.14 0.30 -0.04 1.80 2.18 2yryA12 ARG 49 HG2 -0.01 -0.05 0.12 -0.04 1.67 1.68 2yryA12 ARG 49 HG3 -0.01 -0.08 -0.02 -0.04 1.67 1.52 2yryA12 ARG 49 HD2 -0.00 -0.01 0.07 -0.04 3.22 3.23 2yryA12 ARG 49 HD3 -0.01 0.20 0.14 -0.04 3.22 3.52 2yryA12 CYS 50 H -0.13 0.09 -0.87 -0.55 8.50 7.04 2yryA12 CYS 50 HA -0.28 -0.02 0.92 -0.75 4.58 4.45 2yryA12 CYS 50 HB2 -0.31 0.20 0.02 -0.04 2.97 2.84 2yryA12 CYS 50 HB3 -0.61 -0.08 -0.03 -0.04 2.97 2.21 2yryA12 LEU 51 H -0.54 0.35 0.22 -0.55 8.37 7.85 2yryA12 LEU 51 HA -0.45 0.18 0.97 -0.75 4.35 4.30 2yryA12 LEU 51 HB2 -0.37 -0.02 0.02 -0.04 1.64 1.24 2yryA12 LEU 51 HB3 -0.43 0.02 0.12 -0.04 1.64 1.30 2yryA12 LEU 51 HG -0.29 0.01 -0.08 -0.04 1.64 1.23 2yryA12 LEU 51 HD13 -0.49 -0.01 -0.12 -0.04 0.93 0.27 2yryA12 LEU 51 HD23 -0.67 -0.02 -0.26 -0.04 0.89 -0.10 2yryA12 PHE 52 H -0.31 0.76 0.36 -0.55 8.34 8.59 2yryA12 PHE 52 HA -0.36 0.12 0.94 -0.75 4.62 4.57 2yryA12 PHE 52 HB2 -0.10 0.04 0.08 -0.04 3.15 3.13 2yryA12 PHE 52 HB3 -0.49 -0.05 -0.08 -0.04 3.06 2.40 2yryA12 PHE 52 HD2 -0.12 -0.01 -0.10 -0.04 7.28 7.00 2yryA12 PHE 52 HE2 -0.07 0.03 -0.17 -0.04 7.38 7.13 2yryA12 PHE 52 HZ -0.06 0.07 -0.20 -0.04 7.32 7.09 2yryA12 TYR 53 H -0.40 0.31 0.14 -0.55 8.29 7.79 2yryA12 TYR 53 HA -0.37 0.36 1.14 -0.75 4.56 4.94 2yryA12 TYR 53 HB2 -0.43 0.04 -0.10 -0.04 3.06 2.53 2yryA12 TYR 53 HB3 -1.01 -0.04 -0.02 -0.04 2.98 1.87 2yryA12 TYR 53 HD2 -0.15 0.08 -0.15 -0.04 7.15 6.88 2yryA12 TYR 53 HE2 -0.02 0.01 -0.03 -0.04 6.85 6.76 2yryA12 TYR 54 H 0.23 0.68 0.29 -0.55 8.29 8.93 2yryA12 TYR 54 HA -0.09 0.10 0.98 -0.75 4.56 4.79 2yryA12 TYR 54 HB2 0.22 0.23 0.15 -0.04 3.06 3.61 2yryA12 TYR 54 HB3 0.06 -0.19 0.10 -0.04 2.98 2.91 2yryA12 TYR 54 HD2 0.03 0.09 -0.35 -0.04 7.15 6.88 2yryA12 TYR 54 HE2 -0.02 0.03 -0.29 -0.04 6.85 6.52 2yryA12 LYS 55 H 0.16 0.22 0.23 -0.55 8.42 8.48 2yryA12 LYS 55 HA 0.24 0.09 0.39 -0.75 4.32 4.28 2yryA12 LYS 55 HB2 0.15 0.04 0.10 -0.04 1.87 2.12 2yryA12 LYS 55 HB3 0.13 0.06 0.18 -0.04 1.79 2.11 2yryA12 LYS 55 HG2 0.15 -0.15 0.14 -0.04 1.46 1.55 2yryA12 LYS 55 HG3 0.13 0.00 -0.10 -0.04 1.46 1.45 2yryA12 LYS 55 HD2 0.08 0.05 0.02 -0.04 1.69 1.80 2yryA12 LYS 55 HD3 0.08 0.06 0.06 -0.04 1.68 1.84 2yryA12 LYS 55 HE2 0.07 -0.14 0.04 -0.04 2.99 2.92 2yryA12 LYS 55 HE3 0.06 -0.01 -0.01 -0.04 2.99 2.99 2yryA12 ASP 56 H 0.23 0.02 -0.42 -0.55 8.40 7.68 2yryA12 ASP 56 HA 0.40 0.21 0.65 -0.75 4.63 5.14 2yryA12 ASP 56 HB2 0.13 -0.04 -0.06 -0.04 2.71 2.70 2yryA12 ASP 56 HB3 0.19 -0.17 0.19 -0.04 2.70 2.86 2yryA12 GLU 57 H 0.07 0.21 0.15 -0.55 8.60 8.49 2yryA12 GLU 57 HA -2.01 0.14 0.44 -0.75 4.29 2.11 2yryA12 GLU 57 HB2 -1.35 0.01 0.08 -0.04 2.09 0.79 2yryA12 GLU 57 HB3 -0.20 -0.02 0.11 -0.04 1.99 1.85 2yryA12 GLU 57 HG2 -0.40 0.01 -0.05 -0.04 2.34 1.86 2yryA12 GLU 57 HG3 -0.41 0.05 -0.39 -0.04 2.34 1.55 2yryA12 LYS 58 H -0.10 -0.01 -0.23 -0.55 8.42 7.54 2yryA12 LYS 58 HA -0.11 0.12 0.26 -0.75 4.32 3.83 2yryA12 LYS 58 HB2 -0.01 -0.12 -0.05 -0.04 1.87 1.64 2yryA12 LYS 58 HB3 -0.04 0.09 -0.05 -0.04 1.79 1.75 2yryA12 LYS 58 HG2 -0.04 0.06 0.01 -0.04 1.46 1.45 2yryA12 LYS 58 HG3 -0.00 -0.08 0.02 -0.04 1.46 1.37 2yryA12 LYS 58 HD2 0.00 -0.01 -0.03 -0.04 1.69 1.61 2yryA12 LYS 58 HD3 -0.01 0.05 -0.01 -0.04 1.68 1.67 2yryA12 LYS 58 HE2 0.00 0.01 -0.00 -0.04 2.99 2.96 2yryA12 LYS 58 HE3 0.02 -0.03 -0.01 -0.04 2.99 2.94 2yryA12 GLU 59 H -0.10 0.09 -0.80 -0.55 8.60 7.25 2yryA12 GLU 59 HA -0.59 -0.06 0.15 -0.75 4.29 3.04 2yryA12 GLU 59 HB2 -0.25 0.19 -0.24 -0.04 2.09 1.75 2yryA12 GLU 59 HB3 -0.73 -0.02 0.08 -0.04 1.99 1.29 2yryA12 GLU 59 HG2 -0.41 -0.07 -0.07 -0.04 2.34 1.75 2yryA12 GLU 59 HG3 0.04 0.21 -0.10 -0.04 2.34 2.45 2yryA12 GLU 60 H -0.01 -0.09 -0.21 -0.55 8.60 7.73 2yryA12 GLU 60 HA -0.04 0.21 0.45 -0.75 4.29 4.15 2yryA12 GLU 60 HB2 0.04 -0.13 0.11 -0.04 2.09 2.07 2yryA12 GLU 60 HB3 0.01 0.06 -0.02 -0.04 1.99 2.00 2yryA12 GLU 60 HG2 -0.02 0.13 -0.14 -0.04 2.34 2.27 2yryA12 GLU 60 HG3 0.01 -0.15 -0.09 -0.04 2.34 2.06 2yryA12 SER 61 H 0.13 0.03 0.06 -0.55 8.46 8.12 2yryA12 SER 61 HA 0.09 0.24 0.80 -0.75 4.49 4.87 2yryA12 SER 61 HB2 0.03 0.06 -0.14 -0.04 3.95 3.85 2yryA12 SER 61 HB3 0.04 -0.07 -0.03 -0.04 3.93 3.83 2yryA12 ILE 62 H 0.00 0.20 0.05 -0.55 8.25 7.95 2yryA12 ILE 62 HA -0.64 0.02 0.40 -0.75 4.18 3.21 2yryA12 ILE 62 HB -0.21 0.06 0.10 -0.04 1.89 1.81 2yryA12 ILE 62 HG12 -0.74 0.01 -0.14 -0.04 1.49 0.58 2yryA12 ILE 62 HG13 -0.02 0.03 -0.04 -0.04 1.21 1.14 2yryA12 ILE 62 HG23 -0.35 -0.00 -0.32 -0.04 0.93 0.22 2yryA12 ILE 62 HD13 -0.59 0.03 -0.03 -0.04 0.88 0.25 2yryA12 LEU 63 H -0.55 0.26 0.31 -0.55 8.37 7.84 2yryA12 LEU 63 HA -0.14 0.09 0.52 -0.75 4.35 4.06 2yryA12 LEU 63 HB2 -0.86 0.12 0.20 -0.04 1.64 1.05 2yryA12 LEU 63 HB3 -0.02 0.01 0.05 -0.04 1.64 1.64 2yryA12 LEU 63 HG -0.09 -0.11 0.24 -0.04 1.64 1.64 2yryA12 LEU 63 HD13 0.21 -0.00 -0.00 -0.04 0.93 1.09 2yryA12 LEU 63 HD23 0.01 0.02 0.00 -0.04 0.89 0.88 2yryA12 GLY 64 H -1.03 0.17 0.02 -0.55 8.43 7.04 2yryA12 GLY 64 HA2 -0.08 0.14 0.60 -0.51 4.01 4.16 2yryA12 GLY 64 HA3 0.13 0.03 0.28 -0.51 4.01 3.94 2yryA12 SER 65 H -0.05 0.20 0.09 -0.55 8.46 8.14 2yryA12 SER 65 HA 0.00 0.15 0.83 -0.75 4.49 4.72 2yryA12 SER 65 HB2 0.23 0.03 -0.07 -0.04 3.95 4.11 2yryA12 SER 65 HB3 0.16 -0.04 -0.04 -0.04 3.93 3.97 2yryA12 ILE 66 H -0.23 0.55 0.26 -0.55 8.25 8.28 2yryA12 ILE 66 HA -0.19 0.25 0.92 -0.75 4.18 4.40 2yryA12 ILE 66 HB -0.37 -0.07 0.06 -0.04 1.89 1.47 2yryA12 ILE 66 HG12 -0.20 0.04 -0.14 -0.04 1.49 1.15 2yryA12 ILE 66 HG13 -0.07 -0.04 -0.74 -0.04 1.21 0.32 2yryA12 ILE 66 HG23 -0.86 -0.00 -0.21 -0.04 0.93 -0.18 2yryA12 ILE 66 HD13 -0.07 -0.02 -0.10 -0.04 0.88 0.65 2yryA12 PRO 67 HA -0.17 0.02 0.55 -0.51 4.44 4.32 2yryA12 PRO 67 HB2 -0.03 0.01 0.00 -0.04 2.28 2.23 2yryA12 PRO 67 HB3 -0.06 0.05 0.09 -0.04 2.02 2.07 2yryA12 PRO 67 HG2 0.01 0.03 0.12 -0.04 2.03 2.15 2yryA12 PRO 67 HG3 -0.02 0.08 0.07 -0.04 2.03 2.11 2yryA12 PRO 67 HD2 -0.13 0.10 0.21 -0.04 3.68 3.82 2yryA12 PRO 67 HD3 -0.08 0.18 0.06 -0.04 3.65 3.77 2yryA12 LEU 68 H -0.17 0.21 0.33 -0.55 8.37 8.19 2yryA12 LEU 68 HA -0.14 0.12 0.63 -0.75 4.35 4.20 2yryA12 LEU 68 HB2 -0.13 0.08 -0.04 -0.04 1.64 1.51 2yryA12 LEU 68 HB3 -0.04 0.06 -0.16 -0.04 1.64 1.46 2yryA12 LEU 68 HG -0.30 0.06 -0.12 -0.04 1.64 1.23 2yryA12 LEU 68 HD13 -0.15 -0.01 -0.17 -0.04 0.93 0.56 2yryA12 LEU 68 HD23 -0.23 -0.00 -0.17 -0.04 0.89 0.45 2yryA12 LEU 69 H -0.04 0.04 0.15 -0.55 8.37 7.98 2yryA12 LEU 69 HA 0.02 0.38 0.61 -0.75 4.35 4.61 2yryA12 LEU 69 HB2 -0.01 0.14 0.24 -0.04 1.64 1.97 2yryA12 LEU 69 HB3 -0.01 -0.18 0.14 -0.04 1.64 1.55 2yryA12 LEU 69 HG 0.01 -0.02 -0.23 -0.04 1.64 1.36 2yryA12 LEU 69 HD13 0.01 0.03 0.06 -0.04 0.93 0.99 2yryA12 LEU 69 HD23 -0.00 -0.04 -0.00 -0.04 0.89 0.81 2yryA12 SER 70 H 0.11 -0.10 -1.10 -0.55 8.46 6.82 2yryA12 SER 70 HA 0.03 0.26 0.88 -0.75 4.49 4.91 2yryA12 SER 70 HB2 -0.10 -0.02 0.01 -0.04 3.95 3.80 2yryA12 SER 70 HB3 -0.31 -0.02 0.14 -0.04 3.93 3.70 2yryA12 PHE 71 H 0.20 0.73 -0.09 -0.55 8.34 8.64 2yryA12 PHE 71 HA 0.14 0.08 0.72 -0.75 4.62 4.81 2yryA12 PHE 71 HB2 0.01 0.06 0.01 -0.04 3.15 3.18 2yryA12 PHE 71 HB3 0.07 -0.19 -0.15 -0.04 3.06 2.74 2yryA12 PHE 71 HD2 0.02 -0.11 -0.55 -0.04 7.28 6.59 2yryA12 PHE 71 HE2 0.12 0.04 0.03 -0.04 7.38 7.53 2yryA12 PHE 71 HZ 0.23 -0.08 0.01 -0.04 7.32 7.43 2yryA12 ARG 72 H 0.24 0.26 0.05 -0.55 8.46 8.46 2yryA12 ARG 72 HA 0.11 0.21 0.88 -0.75 4.34 4.78 2yryA12 ARG 72 HB2 0.05 0.04 -0.10 -0.04 1.90 1.86 2yryA12 ARG 72 HB3 0.06 -0.06 0.23 -0.04 1.80 1.99 2yryA12 ARG 72 HG2 0.04 -0.07 -0.02 -0.04 1.67 1.57 2yryA12 ARG 72 HG3 0.06 0.08 -0.15 -0.04 1.67 1.62 2yryA12 ARG 72 HD2 0.04 -0.05 -0.01 -0.04 3.22 3.16 2yryA12 ARG 72 HD3 0.05 0.09 0.08 -0.04 3.22 3.40 2yryA12 VAL 73 H 0.13 0.21 -0.03 -0.55 8.24 8.00 2yryA12 VAL 73 HA 0.19 0.05 0.40 -0.75 4.13 4.01 2yryA12 VAL 73 HB 0.11 -0.00 -0.01 -0.04 2.12 2.17 2yryA12 VAL 73 HG13 0.28 -0.02 -0.23 -0.04 0.97 0.96 2yryA12 VAL 73 HG23 0.16 0.01 -0.23 -0.04 0.95 0.85 2yryA12 ALA 74 H 0.17 0.26 0.07 -0.55 8.40 8.35 2yryA12 ALA 74 HA 0.08 -0.02 0.49 -0.75 4.34 4.13 2yryA12 ALA 74 HB3 0.05 0.04 -0.11 -0.04 1.41 1.35 2yryA12 ALA 75 H 0.08 0.10 0.13 -0.55 8.40 8.17 2yryA12 ALA 75 HA 0.19 -0.05 0.53 -0.75 4.34 4.26 2yryA12 ALA 75 HB3 0.08 0.02 0.13 -0.04 1.41 1.60 2yryA12 VAL 76 H 0.14 0.55 0.51 -0.55 8.24 8.89 2yryA12 VAL 76 HA 0.08 -0.01 0.42 -0.75 4.13 3.87 2yryA12 VAL 76 HB 0.14 0.01 0.11 -0.04 2.12 2.34 2yryA12 VAL 76 HG13 0.23 -0.07 -0.16 -0.04 0.97 0.93 2yryA12 VAL 76 HG23 0.09 -0.05 0.08 -0.04 0.95 1.03 2yryA12 GLN 77 H 0.10 0.04 0.23 -0.55 8.47 8.28 2yryA12 GLN 77 HA 0.05 0.32 0.97 -0.75 4.36 4.94 2yryA12 GLN 77 HB2 0.06 -0.06 0.13 -0.04 2.15 2.24 2yryA12 GLN 77 HB3 0.04 -0.09 0.10 -0.04 2.02 2.03 2yryA12 GLN 77 HG2 0.04 0.08 0.04 -0.04 2.40 2.52 2yryA12 GLN 77 HG3 0.05 0.08 -0.11 -0.04 2.39 2.37 2yryA12 GLN 77 HE21 0.03 0.06 -0.03 -0.04 6.97 6.99 2yryA12 GLN 77 HE22 0.03 -0.01 -0.02 -0.04 7.69 7.65 2yryA12 PRO 78 HA 0.02 0.17 0.41 -0.51 4.44 4.53 2yryA12 PRO 78 HB2 0.01 0.04 0.08 -0.04 2.28 2.37 2yryA12 PRO 78 HB3 0.01 0.04 0.12 -0.04 2.02 2.15 2yryA12 PRO 78 HG2 0.02 0.03 0.01 -0.04 2.03 2.05 2yryA12 PRO 78 HG3 0.02 0.05 0.08 -0.04 2.03 2.13 2yryA12 PRO 78 HD2 0.03 0.07 0.24 -0.04 3.68 3.98 2yryA12 PRO 78 HD3 0.03 0.21 0.21 -0.04 3.65 4.05 2yryA12 SER 79 H 0.03 -0.07 -0.64 -0.55 8.46 7.23 2yryA12 SER 79 HA 0.02 0.23 0.81 -0.75 4.49 4.80 2yryA12 SER 79 HB2 0.03 -0.05 -0.01 -0.04 3.95 3.88 2yryA12 SER 79 HB3 0.02 0.01 0.02 -0.04 3.93 3.94 2yryA12 ASP 80 H 0.05 0.16 -0.15 -0.55 8.40 7.92 2yryA12 ASP 80 HA 0.05 0.09 0.48 -0.75 4.63 4.50 2yryA12 ASP 80 HB2 0.11 0.19 0.21 -0.04 2.71 3.18 2yryA12 ASP 80 HB3 0.15 -0.03 -0.00 -0.04 2.70 2.77 2yryA12 ASN 81 H 0.01 0.13 0.07 -0.55 8.53 8.19 2yryA12 ASN 81 HA 0.00 0.21 0.50 -0.75 4.76 4.72 2yryA12 ASN 81 HB2 -0.06 -0.02 0.15 -0.04 2.88 2.91 2yryA12 ASN 81 HB3 -0.03 -0.01 0.19 -0.04 2.79 2.90 2yryA12 ASN 81 HD21 -0.01 0.00 -0.02 -0.04 7.03 6.97 2yryA12 ASN 81 HD22 -0.01 0.02 -0.03 -0.04 7.74 7.67 2yryA12 ILE 82 H 0.04 0.49 -0.86 -0.55 8.25 7.37 2yryA12 ILE 82 HA 0.10 0.11 0.86 -0.75 4.18 4.50 2yryA12 ILE 82 HB 0.12 0.12 0.04 -0.04 1.89 2.13 2yryA12 ILE 82 HG12 0.11 -0.11 -0.30 -0.04 1.49 1.16 2yryA12 ILE 82 HG13 0.43 -0.02 -0.13 -0.04 1.21 1.45 2yryA12 ILE 82 HG23 0.14 -0.03 -0.19 -0.04 0.93 0.81 2yryA12 ILE 82 HD13 -0.13 0.06 -0.19 -0.04 0.88 0.58 2yryA12 SER 83 H 0.04 0.20 -0.08 -0.55 8.46 8.08 2yryA12 SER 83 HA -0.02 0.09 0.27 -0.75 4.49 4.08 2yryA12 SER 83 HB2 -0.01 -0.07 0.04 -0.04 3.95 3.87 2yryA12 SER 83 HB3 -0.03 0.00 -0.04 -0.04 3.93 3.82 2yryA12 ARG 84 H -0.08 -0.11 -0.58 -0.55 8.46 7.14 2yryA12 ARG 84 HA -0.18 0.03 0.31 -0.75 4.34 3.75 2yryA12 ARG 84 HB2 -0.26 0.01 -0.19 -0.04 1.90 1.42 2yryA12 ARG 84 HB3 -0.29 -0.09 -0.12 -0.04 1.80 1.27 2yryA12 ARG 84 HG2 -0.49 0.02 -0.08 -0.04 1.67 1.08 2yryA12 ARG 84 HG3 -0.36 -0.03 -0.10 -0.04 1.67 1.14 2yryA12 ARG 84 HD2 -1.05 -0.00 -0.14 -0.04 3.22 1.99 2yryA12 ARG 84 HD3 -1.28 -0.03 -0.14 -0.04 3.22 1.72 2yryA12 LYS 85 H -0.24 -0.00 0.09 -0.55 8.42 7.71 2yryA12 LYS 85 HA -0.13 0.33 0.89 -0.75 4.32 4.66 2yryA12 LYS 85 HB2 -0.59 -0.09 0.17 -0.04 1.87 1.31 2yryA12 LYS 85 HB3 -0.38 0.01 0.01 -0.04 1.79 1.38 2yryA12 LYS 85 HG2 -0.12 0.11 -0.03 -0.04 1.46 1.38 2yryA12 LYS 85 HG3 -0.16 0.04 -0.07 -0.04 1.46 1.23 2yryA12 LYS 85 HD2 -0.14 -0.03 0.01 -0.04 1.69 1.49 2yryA12 LYS 85 HD3 -0.14 -0.02 0.00 -0.04 1.68 1.48 2yryA12 LYS 85 HE2 -0.06 0.04 -0.01 -0.04 2.99 2.92 2yryA12 LYS 85 HE3 -0.06 0.02 -0.01 -0.04 2.99 2.90 2yryA12 HIS 86 H -0.57 0.08 0.09 -0.55 8.41 7.48 2yryA12 HIS 86 HA 0.06 0.15 0.52 -0.75 4.63 4.61 2yryA12 HIS 86 HB2 0.00 0.15 0.24 -0.04 3.26 3.61 2yryA12 HIS 86 HB3 0.05 -0.07 0.08 -0.04 3.20 3.23 2yryA12 HIS 86 HD2 -0.07 0.11 0.05 -0.04 6.97 7.02 2yryA12 HIS 86 HE1 -0.00 0.03 0.04 -0.04 7.75 7.77 2yryA12 THR 87 H 0.09 0.78 -0.03 -0.55 8.28 8.57 2yryA12 THR 87 HA 0.15 0.19 1.07 -0.75 4.39 5.05 2yryA12 THR 87 HB 0.07 0.11 -0.18 -0.04 4.32 4.27 2yryA12 THR 87 HG23 0.22 -0.01 -0.33 -0.04 1.22 1.06 2yryA12 PHE 88 H -0.20 0.83 0.34 -0.55 8.34 8.76 2yryA12 PHE 88 HA 0.05 0.06 1.03 -0.75 4.62 5.01 2yryA12 PHE 88 HB2 0.09 -0.00 -0.26 -0.04 3.15 2.94 2yryA12 PHE 88 HB3 0.08 -0.02 -0.19 -0.04 3.06 2.90 2yryA12 PHE 88 HD2 0.13 -0.07 -0.20 -0.04 7.28 7.10 2yryA12 PHE 88 HE2 -0.10 -0.02 -0.24 -0.04 7.38 6.98 2yryA12 PHE 88 HZ -0.44 -0.00 -0.18 -0.04 7.32 6.66 2yryA12 LYS 89 H -0.01 0.54 0.21 -0.55 8.42 8.60 2yryA12 LYS 89 HA -0.69 0.13 1.00 -0.75 4.32 4.01 2yryA12 LYS 89 HB2 -0.75 0.05 -0.06 -0.04 1.87 1.07 2yryA12 LYS 89 HB3 -1.84 -0.08 0.03 -0.04 1.79 -0.14 2yryA12 LYS 89 HG2 -0.09 -0.12 0.04 -0.04 1.46 1.24 2yryA12 LYS 89 HG3 -0.10 0.22 0.14 -0.04 1.46 1.68 2yryA12 LYS 89 HD2 -0.07 0.02 -0.08 -0.04 1.69 1.52 2yryA12 LYS 89 HD3 0.01 -0.05 -0.03 -0.04 1.68 1.57 2yryA12 LYS 89 HE2 0.03 0.19 -0.07 -0.04 2.99 3.10 2yryA12 LYS 89 HE3 0.04 0.01 -0.04 -0.04 2.99 2.96 2yryA12 ALA 90 H -0.17 0.52 0.14 -0.55 8.40 8.34 2yryA12 ALA 90 HA 0.17 0.29 0.80 -0.75 4.34 4.84 2yryA12 ALA 90 HB3 0.33 -0.02 -0.12 -0.04 1.41 1.56 2yryA12 GLU 91 H 0.17 0.56 0.14 -0.55 8.60 8.92 2yryA12 GLU 91 HA 0.20 0.20 1.08 -0.75 4.29 5.01 2yryA12 GLU 91 HB2 0.02 -0.07 0.03 -0.04 2.09 2.03 2yryA12 GLU 91 HB3 0.04 0.05 -0.11 -0.04 1.99 1.94 2yryA12 GLU 91 HG2 0.03 0.09 0.05 -0.04 2.34 2.48 2yryA12 GLU 91 HG3 -0.03 -0.08 -0.28 -0.04 2.34 1.91 2yryA12 HIS 92 H -0.22 0.20 0.24 -0.55 8.41 8.08 2yryA12 HIS 92 HA -0.38 0.26 0.92 -0.75 4.63 4.67 2yryA12 HIS 92 HB2 -2.09 0.24 0.26 -0.04 3.26 1.62 2yryA12 HIS 92 HB3 -1.02 -0.24 0.24 -0.04 3.20 2.14 2yryA12 HIS 92 HD2 -0.18 0.04 0.08 -0.04 6.97 6.86 2yryA12 HIS 92 HE1 -0.06 0.01 -0.06 -0.04 7.75 7.59 2yryA12 ALA 93 H -0.17 -0.05 0.01 -0.55 8.40 7.64 2yryA12 ALA 93 HA -0.14 0.00 0.23 -0.75 4.34 3.68 2yryA12 ALA 93 HB3 -0.15 0.05 -0.10 -0.04 1.41 1.17 2yryA12 GLY 94 H -0.31 -0.22 -0.22 -0.55 8.43 7.13 2yryA12 GLY 94 HA2 -0.17 0.14 0.53 -0.51 4.01 4.00 2yryA12 GLY 94 HA3 -0.42 0.12 0.20 -0.51 4.01 3.40 2yryA12 VAL 95 H 0.07 -0.06 0.07 -0.55 8.24 7.77 2yryA12 VAL 95 HA 0.09 0.26 0.91 -0.75 4.13 4.63 2yryA12 VAL 95 HB 0.25 -0.11 0.22 -0.04 2.12 2.44 2yryA12 VAL 95 HG13 0.18 0.01 -0.03 -0.04 0.97 1.08 2yryA12 VAL 95 HG23 0.19 0.01 -0.07 -0.04 0.95 1.04 2yryA12 ARG 96 H 0.15 0.18 0.25 -0.55 8.46 8.49 2yryA12 ARG 96 HA 0.05 0.13 0.45 -0.75 4.34 4.22 2yryA12 ARG 96 HB2 -0.02 -0.01 0.10 -0.04 1.90 1.93 2yryA12 ARG 96 HB3 0.05 0.22 -0.16 -0.04 1.80 1.87 2yryA12 ARG 96 HG2 0.42 -0.09 -0.13 -0.04 1.67 1.82 2yryA12 ARG 96 HG3 -0.07 -0.00 -0.32 -0.04 1.67 1.23 2yryA12 ARG 96 HD2 -0.25 0.01 -0.12 -0.04 3.22 2.82 2yryA12 ARG 96 HD3 0.03 0.07 -0.13 -0.04 3.22 3.14 2yryA12 THR 97 H 0.06 0.23 0.15 -0.55 8.28 8.16 2yryA12 THR 97 HA 0.31 0.28 1.26 -0.75 4.39 5.49 2yryA12 THR 97 HB 0.12 -0.01 0.13 -0.04 4.32 4.52 2yryA12 THR 97 HG23 -0.03 0.04 -0.32 -0.04 1.22 0.86 2yryA12 TYR 98 H 0.45 0.50 0.31 -0.55 8.29 8.99 2yryA12 TYR 98 HA -0.06 0.13 0.69 -0.75 4.56 4.56 2yryA12 TYR 98 HB2 -0.09 0.01 0.07 -0.04 3.06 3.01 2yryA12 TYR 98 HB3 -0.58 -0.02 0.10 -0.04 2.98 2.43 2yryA12 TYR 98 HD2 0.08 0.01 -0.06 -0.04 7.15 7.13 2yryA12 TYR 98 HE2 0.11 0.00 -0.09 -0.04 6.85 6.83 2yryA12 PHE 99 H -0.42 0.20 0.24 -0.55 8.34 7.81 2yryA12 PHE 99 HA -0.37 0.21 0.94 -0.75 4.62 4.64 2yryA12 PHE 99 HB2 -0.37 -0.05 0.06 -0.04 3.15 2.74 2yryA12 PHE 99 HB3 0.00 -0.01 -0.06 -0.04 3.06 2.95 2yryA12 PHE 99 HD2 -0.03 -0.02 -0.31 -0.04 7.28 6.88 2yryA12 PHE 99 HE2 -0.00 0.00 -0.11 -0.04 7.38 7.23 2yryA12 PHE 99 HZ 0.00 -0.02 -0.06 -0.04 7.32 7.20 2yryA12 PHE 100 H -0.33 0.52 0.24 -0.55 8.34 8.21 2yryA12 PHE 100 HA 0.00 0.25 0.92 -0.75 4.62 5.04 2yryA12 PHE 100 HB2 -1.96 -0.02 0.03 -0.04 3.15 1.16 2yryA12 PHE 100 HB3 -0.55 0.00 0.01 -0.04 3.06 2.48 2yryA12 PHE 100 HD2 -0.16 0.04 -0.10 -0.04 7.28 7.02 2yryA12 PHE 100 HE2 0.05 0.00 -0.13 -0.04 7.38 7.27 2yryA12 PHE 100 HZ -0.21 0.04 -0.11 -0.04 7.32 6.99 2yryA12 SER 101 H 0.10 0.45 0.31 -0.55 8.46 8.77 2yryA12 SER 101 HA -0.04 0.23 1.12 -0.75 4.49 5.05 2yryA12 SER 101 HB2 -0.69 -0.02 -0.10 -0.04 3.95 3.10 2yryA12 SER 101 HB3 -0.54 0.00 0.03 -0.04 3.93 3.39 2yryA12 ALA 102 H 0.05 0.64 0.29 -0.55 8.40 8.83 2yryA12 ALA 102 HA 0.14 0.15 0.96 -0.75 4.34 4.84 2yryA12 ALA 102 HB3 0.21 0.03 -0.00 -0.04 1.41 1.60 2yryA12 GLU 103 H 0.13 0.22 0.17 -0.55 8.60 8.58 2yryA12 GLU 103 HA -0.11 0.08 0.42 -0.75 4.29 3.93 2yryA12 GLU 103 HB2 0.11 -0.05 0.15 -0.04 2.09 2.26 2yryA12 GLU 103 HB3 0.03 0.04 0.06 -0.04 1.99 2.07 2yryA12 GLU 103 HG2 0.03 0.02 0.01 -0.04 2.34 2.37 2yryA12 GLU 103 HG3 0.29 -0.02 0.07 -0.04 2.34 2.64 2yryA12 SER 104 H 0.04 0.03 -0.02 -0.55 8.46 7.97 2yryA12 SER 104 HA -0.19 0.34 0.95 -0.75 4.49 4.83 2yryA12 SER 104 HB2 0.01 0.05 0.06 -0.04 3.95 4.04 2yryA12 SER 104 HB3 -0.00 -0.21 0.06 -0.04 3.93 3.73 2yryA12 PRO 105 HA -0.21 0.10 0.45 -0.51 4.44 4.27 2yryA12 PRO 105 HB2 -0.01 0.07 0.02 -0.04 2.28 2.32 2yryA12 PRO 105 HB3 -0.15 0.07 0.12 -0.04 2.02 2.03 2yryA12 PRO 105 HG2 -0.08 0.03 0.07 -0.04 2.03 2.01 2yryA12 PRO 105 HG3 -0.09 0.12 0.10 -0.04 2.03 2.12 2yryA12 PRO 105 HD2 -0.16 0.09 0.27 -0.04 3.68 3.84 2yryA12 PRO 105 HD3 -0.49 0.27 0.25 -0.04 3.65 3.64 2yryA12 GLU 106 H -0.07 0.10 -0.28 -0.55 8.60 7.81 2yryA12 GLU 106 HA -0.01 0.17 0.51 -0.75 4.29 4.20 2yryA12 GLU 106 HB2 -0.01 -0.05 0.06 -0.04 2.09 2.05 2yryA12 GLU 106 HB3 -0.01 0.07 -0.05 -0.04 1.99 1.96 2yryA12 GLU 106 HG2 -0.01 0.05 0.03 -0.04 2.34 2.36 2yryA12 GLU 106 HG3 -0.02 -0.03 -0.02 -0.04 2.34 2.24 2yryA12 GLU 107 H 0.03 0.10 -0.29 -0.55 8.60 7.89 2yryA12 GLU 107 HA 0.00 0.16 0.49 -0.75 4.29 4.19 2yryA12 GLU 107 HB2 0.19 0.02 0.11 -0.04 2.09 2.37 2yryA12 GLU 107 HB3 0.42 0.05 -0.05 -0.04 1.99 2.37 2yryA12 GLU 107 HG2 0.08 -0.07 -0.01 -0.04 2.34 2.29 2yryA12 GLU 107 HG3 0.20 0.00 0.04 -0.04 2.34 2.54 2yryA12 GLN 108 H 0.11 0.29 -0.15 -0.55 8.47 8.17 2yryA12 GLN 108 HA 0.16 0.06 0.25 -0.75 4.36 4.07 2yryA12 GLN 108 HB2 0.20 0.09 0.05 -0.04 2.15 2.45 2yryA12 GLN 108 HB3 0.11 0.04 0.11 -0.04 2.02 2.24 2yryA12 GLN 108 HG2 0.02 0.00 -0.47 -0.04 2.40 1.91 2yryA12 GLN 108 HG3 0.30 0.01 -0.31 -0.04 2.39 2.35 2yryA12 GLN 108 HE21 0.20 -0.01 -0.21 -0.04 6.97 6.90 2yryA12 GLN 108 HE22 0.13 0.12 0.02 -0.04 7.69 7.92 2yryA12 GLU 109 H 0.03 0.33 -0.19 -0.55 8.60 8.23 2yryA12 GLU 109 HA -0.03 0.03 0.32 -0.75 4.29 3.85 2yryA12 GLU 109 HB2 -0.01 0.02 0.04 -0.04 2.09 2.09 2yryA12 GLU 109 HB3 0.01 0.09 0.12 -0.04 1.99 2.17 2yryA12 GLU 109 HG2 -0.02 0.06 0.04 -0.04 2.34 2.39 2yryA12 GLU 109 HG3 -0.03 0.05 -0.31 -0.04 2.34 2.00 2yryA12 ALA 110 H -0.03 0.26 -0.39 -0.55 8.40 7.70 2yryA12 ALA 110 HA -0.09 0.02 0.33 -0.75 4.34 3.84 2yryA12 ALA 110 HB3 -0.17 0.09 0.09 -0.04 1.41 1.38 2yryA12 TRP 111 H 0.03 0.66 -0.31 -0.55 7.97 7.80 2yryA12 TRP 111 HA -0.13 0.00 0.34 -0.75 4.62 4.07 2yryA12 TRP 111 HB2 -0.35 0.20 0.14 -0.04 3.23 3.18 2yryA12 TRP 111 HB3 -0.37 -0.08 -0.12 -0.04 3.23 2.61 2yryA12 TRP 111 HD1 -0.02 -0.04 -0.41 -0.04 7.22 6.71 2yryA12 TRP 111 HE1 0.01 -0.07 -0.21 -0.04 10.20 9.89 2yryA12 TRP 111 HE3 -0.09 -0.06 -0.08 -0.04 7.59 7.31 2yryA12 TRP 111 HZ2 -0.20 -0.04 -0.36 -0.04 7.44 6.80 2yryA12 TRP 111 HZ3 -0.10 0.00 -0.15 -0.04 7.13 6.84 2yryA12 TRP 111 HH2 -0.20 0.09 -0.32 -0.04 7.19 6.72 2yryA12 ILE 112 H -0.16 0.60 -0.09 -0.55 8.25 8.05 2yryA12 ILE 112 HA -0.12 -0.11 0.30 -0.75 4.18 3.49 2yryA12 ILE 112 HB -0.08 0.17 0.10 -0.04 1.89 2.03 2yryA12 ILE 112 HG12 -0.32 -0.09 -0.10 -0.04 1.49 0.94 2yryA12 ILE 112 HG13 -0.45 0.25 -0.02 -0.04 1.21 0.95 2yryA12 ILE 112 HG23 -0.01 -0.01 -0.20 -0.04 0.93 0.67 2yryA12 ILE 112 HD13 -0.02 -0.02 -0.12 -0.04 0.88 0.67 2yryA12 GLN 113 H -0.05 0.55 -0.24 -0.55 8.47 8.18 2yryA12 GLN 113 HA -0.02 -0.01 0.28 -0.75 4.36 3.85 2yryA12 GLN 113 HB2 -0.07 0.21 0.08 -0.04 2.15 2.33 2yryA12 GLN 113 HB3 -0.04 -0.03 0.01 -0.04 2.02 1.91 2yryA12 GLN 113 HG2 -0.03 -0.07 0.01 -0.04 2.40 2.27 2yryA12 GLN 113 HG3 -0.05 0.20 -0.03 -0.04 2.39 2.46 2yryA12 GLN 113 HE21 -0.07 0.05 -0.00 -0.04 6.97 6.91 2yryA12 GLN 113 HE22 -0.04 -0.03 -0.02 -0.04 7.69 7.55 2yryA12 ALA 114 H -0.04 0.36 -0.47 -0.55 8.40 7.70 2yryA12 ALA 114 HA -0.03 0.08 0.59 -0.75 4.34 4.22 2yryA12 ALA 114 HB3 -0.06 0.01 0.03 -0.04 1.41 1.36 2yryA12 MET 115 H 0.07 0.71 0.10 -0.55 8.47 8.81 2yryA12 MET 115 HA 0.02 0.01 0.27 -0.75 4.52 4.07 2yryA12 MET 115 HB2 0.06 -0.00 -0.01 -0.04 2.15 2.15 2yryA12 MET 115 HB3 0.06 -0.02 -0.14 -0.04 2.03 1.88 2yryA12 MET 115 HG2 0.03 -0.01 -0.12 -0.04 2.63 2.49 2yryA12 MET 115 HG3 0.28 0.04 -0.09 -0.04 2.56 2.75 2yryA12 MET 115 HE3 -0.31 -0.01 -0.15 -0.04 2.10 1.59 2yryA12 GLY 116 H 0.02 0.27 0.05 -0.55 8.43 8.22 2yryA12 GLY 116 HA2 0.06 -0.10 0.31 -0.51 4.01 3.77 2yryA12 GLY 116 HA3 0.03 0.07 0.23 -0.51 4.01 3.83 2yryA12 GLU 117 H 0.01 0.27 -0.58 -0.55 8.60 7.75 2yryA12 GLU 117 HA 0.01 0.01 0.49 -0.75 4.29 4.05 2yryA12 GLU 117 HB2 -0.01 0.24 0.23 -0.04 2.09 2.51 2yryA12 GLU 117 HB3 -0.00 -0.03 0.03 -0.04 1.99 1.94 2yryA12 GLU 117 HG2 0.00 -0.09 0.02 -0.04 2.34 2.23 2yryA12 GLU 117 HG3 -0.01 0.04 0.09 -0.04 2.34 2.42 2yryA12 ALA 118 H 0.00 0.66 0.12 -0.55 8.40 8.63 2yryA12 ALA 118 HA -0.00 -0.02 0.37 -0.75 4.34 3.93 2yryA12 ALA 118 HB3 -0.02 -0.02 0.05 -0.04 1.41 1.38 2yryA12 ALA 119 H 0.02 0.30 -1.00 -0.55 8.40 7.17 2yryA12 ALA 119 HA 0.03 -0.09 0.09 -0.75 4.34 3.62 2yryA12 ALA 119 HB3 0.08 0.01 -0.14 -0.04 1.41 1.31 2yryA12 ARG 120 H 0.03 0.38 0.17 -0.55 8.46 8.49 2yryA12 ARG 120 HA 0.04 0.02 0.54 -0.75 4.34 4.19 2yryA12 ARG 120 HB2 0.03 -0.12 0.09 -0.04 1.90 1.86 2yryA12 ARG 120 HB3 0.03 0.11 0.23 -0.04 1.80 2.14 2yryA12 ARG 120 HG2 0.02 0.27 0.26 -0.04 1.67 2.18 2yryA12 ARG 120 HG3 0.02 -0.14 -0.30 -0.04 1.67 1.20 2yryA12 ARG 120 HD2 0.01 -0.07 -0.02 -0.04 3.22 3.10 2yryA12 ARG 120 HD3 0.02 -0.05 -0.04 -0.04 3.22 3.11 2yryA12 VAL 121 H 0.03 0.10 0.14 -0.55 8.24 7.95 2yryA12 VAL 121 HA 0.01 0.22 0.94 -0.75 4.13 4.55 2yryA12 VAL 121 HB 0.02 -0.09 0.26 -0.04 2.12 2.28 2yryA12 VAL 121 HG13 0.01 -0.01 -0.02 -0.04 0.97 0.91 2yryA12 VAL 121 HG23 0.03 0.02 -0.00 -0.04 0.95 0.95 2yryA12 GLN 122 H 0.01 0.27 -0.09 -0.55 8.47 8.12 2yryA12 GLN 122 HA 0.01 0.19 0.56 -0.75 4.36 4.37 2yryA12 GLN 122 HB2 0.01 -0.01 0.05 -0.04 2.15 2.16 2yryA12 GLN 122 HB3 0.01 0.01 -0.04 -0.04 2.02 1.96 2yryA12 GLN 122 HG2 0.01 0.09 0.03 -0.04 2.40 2.49 2yryA12 GLN 122 HG3 0.00 -0.01 0.04 -0.04 2.39 2.39 2yryA12 GLN 122 HE21 0.00 0.07 -0.00 -0.04 6.97 7.00 2yryA12 GLN 122 HE22 0.00 -0.04 -0.00 -0.04 7.69 7.61