============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. TYR 4 0.840 0.996 -9.236 29.628 -99.200 -91.000 HIS 13 0.900 3.839 3.467 14.939 -99.200 -91.000 TRP 16 1.040 4.408 2.537 8.361 -99.200 -91.000 TRP6 16 1.020 2.654 1.669 6.978 -99.200 -91.000 PHE 19 1.000 5.033 -2.160 2.789 -99.200 -91.000 TYR 27 0.840 8.459 0.936 -4.826 -99.200 -91.000 HIS 32 0.900 9.142 -3.574 -8.034 -99.200 -91.000 PHE 72 1.000 -18.124 4.361 -5.565 -99.200 -91.000 TRP 96 1.040 6.428 16.291 -1.642 -99.200 -91.000 TRP6 96 1.020 5.360 14.145 -1.563 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2xdiA12 GLN 4 HA 0.00 -0.12 0.19 -0.75 4.36 3.68 2xdiA12 GLN 4 HB2 -0.01 -0.02 -0.03 -0.04 2.15 2.06 2xdiA12 GLN 4 HB3 -0.00 -0.02 0.04 -0.04 2.02 2.00 2xdiA12 GLN 4 HG2 -0.00 0.03 0.13 -0.04 2.40 2.52 2xdiA12 GLN 4 HG3 -0.01 0.00 0.03 -0.04 2.39 2.37 2xdiA12 GLN 4 HE21 -0.00 0.02 0.02 -0.04 6.97 6.96 2xdiA12 GLN 4 HE22 -0.00 -0.01 0.01 -0.04 7.69 7.64 2xdiA12 SER 5 H 0.01 0.03 0.06 -0.55 8.46 8.01 2xdiA12 SER 5 HA 0.00 -0.09 0.33 -0.75 4.49 3.98 2xdiA12 SER 5 HB2 -0.03 0.09 -0.71 -0.04 3.95 3.26 2xdiA12 SER 5 HB3 -0.06 0.01 0.25 -0.04 3.93 4.09 2xdiA12 PRO 6 HA 0.05 0.16 0.41 -0.51 4.44 4.55 2xdiA12 PRO 6 HB2 0.05 0.08 0.03 -0.04 2.28 2.40 2xdiA12 PRO 6 HB3 0.03 0.05 0.05 -0.04 2.02 2.12 2xdiA12 PRO 6 HG2 0.08 -0.12 0.14 -0.04 2.03 2.09 2xdiA12 PRO 6 HG3 0.04 0.06 0.07 -0.04 2.03 2.16 2xdiA12 PRO 6 HD2 0.09 0.03 0.19 -0.04 3.68 3.95 2xdiA12 PRO 6 HD3 0.04 0.10 0.09 -0.04 3.65 3.84 2xdiA12 TYR 7 H 0.20 0.01 0.02 -0.55 8.29 7.97 2xdiA12 TYR 7 HA -0.01 -0.05 0.29 -0.75 4.56 4.04 2xdiA12 TYR 7 HB2 -0.00 0.10 -0.79 -0.04 3.06 2.32 2xdiA12 TYR 7 HB3 -0.00 -0.00 -0.06 -0.04 2.98 2.87 2xdiA12 TYR 7 HD2 -0.00 -0.01 -0.07 -0.04 7.15 7.03 2xdiA12 TYR 7 HE2 -0.00 0.02 -0.02 -0.04 6.85 6.80 2xdiA12 SER 8 H -0.16 0.05 -0.06 -0.55 8.46 7.74 2xdiA12 SER 8 HA 0.02 0.18 0.50 -0.75 4.49 4.44 2xdiA12 SER 8 HB2 -0.03 0.01 0.09 -0.04 3.95 3.98 2xdiA12 SER 8 HB3 -0.02 0.25 -0.24 -0.04 3.93 3.88 2xdiA12 ALA 9 H 0.04 0.26 0.03 -0.55 8.40 8.19 2xdiA12 ALA 9 HA 0.02 0.09 0.38 -0.75 4.34 4.08 2xdiA12 ALA 9 HB3 -0.01 0.01 -0.01 -0.04 1.41 1.36 2xdiA12 ALA 10 H -0.08 0.95 0.13 -0.55 8.40 8.85 2xdiA12 ALA 10 HA -0.14 -0.04 0.30 -0.75 4.34 3.71 2xdiA12 ALA 10 HB3 -0.08 -0.01 -0.17 -0.04 1.41 1.11 2xdiA12 MET 11 H -0.03 0.11 -0.39 -0.55 8.47 7.62 2xdiA12 MET 11 HA -0.00 0.22 0.82 -0.75 4.52 4.80 2xdiA12 MET 11 HB2 0.00 0.07 -0.13 -0.04 2.15 2.05 2xdiA12 MET 11 HB3 -0.00 0.01 0.14 -0.04 2.03 2.14 2xdiA12 MET 11 HG2 0.01 -0.04 0.01 -0.04 2.63 2.57 2xdiA12 MET 11 HG3 0.01 0.05 0.01 -0.04 2.56 2.59 2xdiA12 MET 11 HE3 0.01 0.00 -0.00 -0.04 2.10 2.07 2xdiA12 ALA 12 H -0.02 0.24 -0.19 -0.55 8.40 7.88 2xdiA12 ALA 12 HA -0.02 -0.01 0.35 -0.75 4.34 3.91 2xdiA12 ALA 12 HB3 0.01 0.02 0.00 -0.04 1.41 1.40 2xdiA12 GLU 13 H -0.05 0.11 -0.00 -0.55 8.60 8.11 2xdiA12 GLU 13 HA -0.05 0.13 0.27 -0.75 4.29 3.89 2xdiA12 GLU 13 HB2 -0.08 -0.04 0.12 -0.04 2.09 2.05 2xdiA12 GLU 13 HB3 -0.08 -0.02 0.04 -0.04 1.99 1.89 2xdiA12 GLU 13 HG2 -0.08 0.04 -0.06 -0.04 2.34 2.20 2xdiA12 GLU 13 HG3 -0.06 0.05 0.08 -0.04 2.34 2.36 2xdiA12 GLN 14 H -0.07 -0.07 -0.39 -0.55 8.47 7.39 2xdiA12 GLN 14 HA -0.19 0.19 0.50 -0.75 4.36 4.10 2xdiA12 GLN 14 HB2 -0.10 -0.04 0.10 -0.04 2.15 2.06 2xdiA12 GLN 14 HB3 -0.15 -0.21 0.00 -0.04 2.02 1.62 2xdiA12 GLN 14 HG2 -0.63 0.02 0.04 -0.04 2.40 1.79 2xdiA12 GLN 14 HG3 -0.25 0.08 0.02 -0.04 2.39 2.19 2xdiA12 GLN 14 HE21 -0.08 0.02 0.00 -0.04 6.97 6.88 2xdiA12 GLN 14 HE22 -0.14 0.04 -0.00 -0.04 7.69 7.55 2xdiA12 ARG 15 H -0.02 0.03 -0.15 -0.55 8.46 7.77 2xdiA12 ARG 15 HA 0.05 -0.03 0.38 -0.75 4.34 3.99 2xdiA12 ARG 15 HB2 -0.00 0.16 -0.74 -0.04 1.90 1.27 2xdiA12 ARG 15 HB3 0.07 -0.04 0.15 -0.04 1.80 1.93 2xdiA12 ARG 15 HG2 0.04 -0.13 0.11 -0.04 1.67 1.65 2xdiA12 ARG 15 HG3 0.01 0.25 0.09 -0.04 1.67 1.98 2xdiA12 ARG 15 HD2 0.00 0.05 -0.06 -0.04 3.22 3.17 2xdiA12 ARG 15 HD3 0.03 -0.05 0.01 -0.04 3.22 3.16 2xdiA12 HIS 16 H 0.09 -0.02 -0.70 -0.55 8.41 7.24 2xdiA12 HIS 16 HA 0.06 0.17 0.39 -0.75 4.63 4.49 2xdiA12 HIS 16 HB2 0.01 -0.09 0.03 -0.04 3.26 3.18 2xdiA12 HIS 16 HB3 0.05 0.02 -0.04 -0.04 3.20 3.18 2xdiA12 HIS 16 HD2 -0.14 0.08 -0.03 -0.04 6.97 6.84 2xdiA12 HIS 16 HE1 -0.06 0.02 0.01 -0.04 7.75 7.67 2xdiA12 GLN 17 H 0.14 0.03 -0.37 -0.55 8.47 7.73 2xdiA12 GLN 17 HA 0.11 0.11 0.49 -0.75 4.36 4.32 2xdiA12 GLN 17 HB2 0.08 -0.04 0.08 -0.04 2.15 2.22 2xdiA12 GLN 17 HB3 0.06 0.08 -0.03 -0.04 2.02 2.09 2xdiA12 GLN 17 HG2 0.08 -0.03 -0.03 -0.04 2.40 2.38 2xdiA12 GLN 17 HG3 0.05 0.02 0.01 -0.04 2.39 2.43 2xdiA12 GLN 17 HE21 0.03 0.00 -0.00 -0.04 6.97 6.96 2xdiA12 GLN 17 HE22 0.03 0.04 -0.01 -0.04 7.69 7.71 2xdiA12 GLU 18 H 0.14 0.19 -0.20 -0.55 8.60 8.17 2xdiA12 GLU 18 HA 0.10 0.05 0.42 -0.75 4.29 4.10 2xdiA12 GLU 18 HB2 0.14 0.20 0.09 -0.04 2.09 2.48 2xdiA12 GLU 18 HB3 0.10 0.03 0.11 -0.04 1.99 2.18 2xdiA12 GLU 18 HG2 0.06 -0.01 -0.00 -0.04 2.34 2.35 2xdiA12 GLU 18 HG3 0.07 -0.10 0.07 -0.04 2.34 2.35 2xdiA12 TRP 19 H 0.33 0.16 -0.91 -0.55 7.97 7.00 2xdiA12 TRP 19 HA 0.13 0.13 0.53 -0.75 4.62 4.64 2xdiA12 TRP 19 HB2 0.06 0.06 0.10 -0.04 3.23 3.42 2xdiA12 TRP 19 HB3 -0.01 0.19 0.20 -0.04 3.23 3.56 2xdiA12 TRP 19 HD1 -0.10 -0.00 -0.05 -0.04 7.22 7.03 2xdiA12 TRP 19 HE1 -0.03 0.01 -0.03 -0.04 10.20 10.11 2xdiA12 TRP 19 HE3 0.08 0.02 -0.00 -0.04 7.59 7.64 2xdiA12 TRP 19 HZ2 0.05 0.01 -0.01 -0.04 7.44 7.45 2xdiA12 TRP 19 HZ3 0.03 0.02 -0.01 -0.04 7.13 7.13 2xdiA12 TRP 19 HH2 0.10 0.01 -0.01 -0.04 7.19 7.25 2xdiA12 LEU 20 H 0.17 0.35 0.03 -0.55 8.37 8.37 2xdiA12 LEU 20 HA -0.17 0.07 0.48 -0.75 4.35 3.98 2xdiA12 LEU 20 HB2 0.03 0.08 0.18 -0.04 1.64 1.88 2xdiA12 LEU 20 HB3 -0.03 0.01 0.07 -0.04 1.64 1.65 2xdiA12 LEU 20 HG 0.15 -0.01 0.13 -0.04 1.64 1.87 2xdiA12 LEU 20 HD13 0.05 -0.00 0.04 -0.04 0.93 0.98 2xdiA12 LEU 20 HD23 0.02 0.00 0.02 -0.04 0.89 0.89 2xdiA12 ARG 21 H 0.04 0.50 -0.16 -0.55 8.46 8.28 2xdiA12 ARG 21 HA -0.03 0.03 0.36 -0.75 4.34 3.95 2xdiA12 ARG 21 HB2 0.04 0.12 0.12 -0.04 1.90 2.14 2xdiA12 ARG 21 HB3 0.06 0.09 0.05 -0.04 1.80 1.96 2xdiA12 ARG 21 HG2 0.03 0.02 -0.04 -0.04 1.67 1.64 2xdiA12 ARG 21 HG3 0.00 -0.03 0.08 -0.04 1.67 1.68 2xdiA12 ARG 21 HD2 0.01 0.00 -0.00 -0.04 3.22 3.19 2xdiA12 ARG 21 HD3 0.02 -0.00 -0.03 -0.04 3.22 3.17 2xdiA12 PHE 22 H 0.05 0.32 -0.59 -0.55 8.34 7.56 2xdiA12 PHE 22 HA -0.15 0.05 0.58 -0.75 4.62 4.34 2xdiA12 PHE 22 HB2 -0.11 0.01 0.12 -0.04 3.15 3.14 2xdiA12 PHE 22 HB3 -0.29 0.18 0.23 -0.04 3.06 3.13 2xdiA12 PHE 22 HD2 -0.50 0.01 0.04 -0.04 7.28 6.80 2xdiA12 PHE 22 HE2 -0.23 -0.00 -0.01 -0.04 7.38 7.10 2xdiA12 PHE 22 HZ -0.12 0.00 -0.02 -0.04 7.32 7.15 2xdiA12 VAL 23 H -0.36 0.39 -0.16 -0.55 8.24 7.57 2xdiA12 VAL 23 HA -0.78 0.04 0.51 -0.75 4.13 3.14 2xdiA12 VAL 23 HB -0.34 -0.01 0.29 -0.04 2.12 2.02 2xdiA12 VAL 23 HG13 -0.27 -0.01 -0.06 -0.04 0.97 0.59 2xdiA12 VAL 23 HG23 -0.85 -0.03 -0.02 -0.04 0.95 0.01 2xdiA12 ASP 24 H -0.23 1.02 -0.01 -0.55 8.40 8.64 2xdiA12 ASP 24 HA -0.17 0.04 0.49 -0.75 4.63 4.24 2xdiA12 ASP 24 HB2 -0.11 0.16 0.12 -0.04 2.71 2.84 2xdiA12 ASP 24 HB3 -0.09 -0.02 -0.03 -0.04 2.70 2.52 2xdiA12 LEU 25 H -0.19 0.40 -0.31 -0.55 8.37 7.72 2xdiA12 LEU 25 HA -0.10 0.05 0.47 -0.75 4.35 4.02 2xdiA12 LEU 25 HB2 -0.08 0.30 0.35 -0.04 1.64 2.16 2xdiA12 LEU 25 HB3 -0.06 -0.03 0.03 -0.04 1.64 1.53 2xdiA12 LEU 25 HG -0.00 -0.02 0.03 -0.04 1.64 1.61 2xdiA12 LEU 25 HD13 -0.02 -0.02 0.02 -0.04 0.93 0.87 2xdiA12 LEU 25 HD23 -0.04 0.00 -0.01 -0.04 0.89 0.80 2xdiA12 LEU 26 H -0.46 0.59 -0.10 -0.55 8.37 7.85 2xdiA12 LEU 26 HA -0.45 -0.00 0.43 -0.75 4.35 3.57 2xdiA12 LEU 26 HB2 -0.81 0.03 0.16 -0.04 1.64 0.98 2xdiA12 LEU 26 HB3 -0.87 0.09 0.22 -0.04 1.64 1.04 2xdiA12 LEU 26 HG -1.69 -0.05 -0.19 -0.04 1.64 -0.34 2xdiA12 LEU 26 HD13 -0.37 -0.01 0.00 -0.04 0.93 0.51 2xdiA12 LEU 26 HD23 -0.50 0.00 -0.02 -0.04 0.89 0.33 2xdiA12 LYS 27 H -0.44 0.60 -0.19 -0.55 8.42 7.84 2xdiA12 LYS 27 HA -0.25 -0.00 0.38 -0.75 4.32 3.69 2xdiA12 LYS 27 HB2 -0.25 0.16 0.22 -0.04 1.87 1.96 2xdiA12 LYS 27 HB3 -0.18 -0.01 0.18 -0.04 1.79 1.74 2xdiA12 LYS 27 HG2 -0.07 -0.05 0.04 -0.04 1.46 1.34 2xdiA12 LYS 27 HG3 -0.10 -0.02 0.02 -0.04 1.46 1.33 2xdiA12 LYS 27 HD2 -0.08 -0.03 -0.03 -0.04 1.69 1.51 2xdiA12 LYS 27 HD3 -0.10 0.02 -0.05 -0.04 1.68 1.52 2xdiA12 LYS 27 HE2 -0.05 -0.00 -0.10 -0.04 2.99 2.80 2xdiA12 LYS 27 HE3 -0.04 -0.03 -0.13 -0.04 2.99 2.75 2xdiA12 ASN 28 H -0.19 0.46 -0.54 -0.55 8.53 7.72 2xdiA12 ASN 28 HA -0.05 0.00 0.43 -0.75 4.76 4.39 2xdiA12 ASN 28 HB2 -0.10 0.23 0.33 -0.04 2.88 3.29 2xdiA12 ASN 28 HB3 -0.04 -0.10 0.03 -0.04 2.79 2.64 2xdiA12 ASN 28 HD21 -0.06 -0.13 -0.00 -0.04 7.03 6.80 2xdiA12 ASN 28 HD22 -0.09 0.62 0.02 -0.04 7.74 8.25 2xdiA12 ALA 29 H -0.17 0.46 -0.31 -0.55 8.40 7.84 2xdiA12 ALA 29 HA 0.07 -0.02 0.55 -0.75 4.34 4.18 2xdiA12 ALA 29 HB3 -0.01 0.04 0.13 -0.04 1.41 1.53 2xdiA12 TYR 30 H -0.04 0.59 -0.15 -0.55 8.29 8.14 2xdiA12 TYR 30 HA -0.03 0.01 0.54 -0.75 4.56 4.32 2xdiA12 TYR 30 HB2 -0.08 0.13 0.17 -0.04 3.06 3.23 2xdiA12 TYR 30 HB3 -0.06 -0.02 0.06 -0.04 2.98 2.93 2xdiA12 TYR 30 HD2 -0.18 -0.05 -0.22 -0.04 7.15 6.66 2xdiA12 TYR 30 HE2 -0.37 -0.03 -0.06 -0.04 6.85 6.35 2xdiA12 GLN 31 H 0.08 0.25 -0.40 -0.55 8.47 7.84 2xdiA12 GLN 31 HA 0.05 0.10 0.59 -0.75 4.36 4.34 2xdiA12 GLN 31 HB2 0.01 0.19 0.18 -0.04 2.15 2.49 2xdiA12 GLN 31 HB3 0.02 0.01 0.01 -0.04 2.02 2.02 2xdiA12 GLN 31 HG2 0.01 -0.01 0.07 -0.04 2.40 2.43 2xdiA12 GLN 31 HG3 0.02 -0.01 0.02 -0.04 2.39 2.38 2xdiA12 GLN 31 HE21 -0.01 -0.03 -0.01 -0.04 6.97 6.88 2xdiA12 GLN 31 HE22 0.00 -0.00 0.00 -0.04 7.69 7.65 2xdiA12 ASN 32 H 0.07 0.16 -0.15 -0.55 8.53 8.07 2xdiA12 ASN 32 HA 0.03 0.18 0.77 -0.75 4.76 4.99 2xdiA12 ASN 32 HB2 0.03 0.08 0.08 -0.04 2.88 3.03 2xdiA12 ASN 32 HB3 0.04 -0.08 -0.05 -0.04 2.79 2.66 2xdiA12 ASN 32 HD21 0.01 -0.00 -0.01 -0.04 7.03 6.99 2xdiA12 ASN 32 HD22 0.01 -0.02 -0.00 -0.04 7.74 7.68 2xdiA12 ASP 33 H 0.14 0.25 -0.11 -0.55 8.40 8.13 2xdiA12 ASP 33 HA 0.26 0.02 0.41 -0.75 4.63 4.56 2xdiA12 ASP 33 HB2 0.06 0.02 -0.58 -0.04 2.71 2.17 2xdiA12 ASP 33 HB3 0.03 0.11 0.37 -0.04 2.70 3.18 2xdiA12 LEU 34 H 0.17 0.20 0.15 -0.55 8.37 8.35 2xdiA12 LEU 34 HA -0.04 0.24 0.87 -0.75 4.35 4.67 2xdiA12 LEU 34 HB2 0.01 -0.02 0.14 -0.04 1.64 1.73 2xdiA12 LEU 34 HB3 0.01 0.13 -0.11 -0.04 1.64 1.63 2xdiA12 LEU 34 HG 0.07 -0.07 -0.07 -0.04 1.64 1.52 2xdiA12 LEU 34 HD13 0.07 -0.01 -0.17 -0.04 0.93 0.78 2xdiA12 LEU 34 HD23 0.02 0.01 -0.05 -0.04 0.89 0.84 2xdiA12 HIS 35 H 0.11 0.18 0.06 -0.55 8.41 8.22 2xdiA12 HIS 35 HA 0.03 0.12 0.51 -0.75 4.63 4.54 2xdiA12 HIS 35 HB2 0.08 0.01 0.07 -0.04 3.26 3.38 2xdiA12 HIS 35 HB3 0.08 0.02 0.09 -0.04 3.20 3.35 2xdiA12 HIS 35 HD2 0.09 -0.04 -0.22 -0.04 6.97 6.75 2xdiA12 HIS 35 HE1 0.01 0.08 -0.03 -0.04 7.75 7.77 2xdiA12 LEU 36 H -0.33 0.09 -0.71 -0.55 8.37 6.87 2xdiA12 LEU 36 HA -0.20 0.03 0.30 -0.75 4.35 3.72 2xdiA12 LEU 36 HB2 -0.14 0.05 0.02 -0.04 1.64 1.53 2xdiA12 LEU 36 HB3 -0.07 0.04 -0.05 -0.04 1.64 1.52 2xdiA12 LEU 36 HG -0.08 0.05 0.01 -0.04 1.64 1.58 2xdiA12 LEU 36 HD13 -0.06 -0.01 0.03 -0.04 0.93 0.85 2xdiA12 LEU 36 HD23 -0.25 0.00 -0.03 -0.04 0.89 0.57 2xdiA12 PRO 37 HA 0.00 0.09 0.46 -0.51 4.44 4.48 2xdiA12 PRO 37 HB2 0.01 0.05 -0.01 -0.04 2.28 2.29 2xdiA12 PRO 37 HB3 -0.00 0.04 0.09 -0.04 2.02 2.11 2xdiA12 PRO 37 HG2 0.02 0.02 0.05 -0.04 2.03 2.07 2xdiA12 PRO 37 HG3 -0.00 0.08 0.06 -0.04 2.03 2.13 2xdiA12 PRO 37 HD2 -0.03 0.17 -0.32 -0.04 3.68 3.45 2xdiA12 PRO 37 HD3 -0.04 0.11 0.04 -0.04 3.65 3.72 2xdiA12 LEU 38 H 0.05 0.25 -0.23 -0.55 8.37 7.89 2xdiA12 LEU 38 HA 0.05 0.08 0.50 -0.75 4.35 4.23 2xdiA12 LEU 38 HB2 0.09 -0.04 0.16 -0.04 1.64 1.81 2xdiA12 LEU 38 HB3 0.13 0.02 0.00 -0.04 1.64 1.74 2xdiA12 LEU 38 HG 0.05 0.01 0.02 -0.04 1.64 1.67 2xdiA12 LEU 38 HD13 0.06 -0.00 -0.01 -0.04 0.93 0.94 2xdiA12 LEU 38 HD23 0.07 0.01 0.04 -0.04 0.89 0.96 2xdiA12 LEU 39 H 0.08 0.44 -0.40 -0.55 8.37 7.95 2xdiA12 LEU 39 HA 0.12 0.09 0.56 -0.75 4.35 4.38 2xdiA12 LEU 39 HB2 0.33 -0.05 -0.05 -0.04 1.64 1.83 2xdiA12 LEU 39 HB3 0.07 0.17 0.15 -0.04 1.64 2.00 2xdiA12 LEU 39 HG 0.07 0.02 -0.35 -0.04 1.64 1.34 2xdiA12 LEU 39 HD13 0.11 -0.02 0.01 -0.04 0.93 1.00 2xdiA12 LEU 39 HD23 0.07 -0.01 -0.04 -0.04 0.89 0.87 2xdiA12 ASN 40 H 0.04 0.45 0.05 -0.55 8.53 8.52 2xdiA12 ASN 40 HA 0.03 0.09 0.60 -0.75 4.76 4.73 2xdiA12 ASN 40 HB2 0.01 0.00 0.08 -0.04 2.88 2.93 2xdiA12 ASN 40 HB3 0.01 -0.01 0.11 -0.04 2.79 2.87 2xdiA12 ASN 40 HD21 0.01 0.02 -0.53 -0.04 7.03 6.49 2xdiA12 ASN 40 HD22 0.01 -0.02 0.03 -0.04 7.74 7.72 2xdiA12 LEU 41 H 0.03 0.26 -0.21 -0.55 8.37 7.90 2xdiA12 LEU 41 HA 0.02 0.05 0.48 -0.75 4.35 4.15 2xdiA12 LEU 41 HB2 0.02 -0.04 0.16 -0.04 1.64 1.74 2xdiA12 LEU 41 HB3 0.03 -0.00 0.26 -0.04 1.64 1.89 2xdiA12 LEU 41 HG 0.02 0.04 -0.27 -0.04 1.64 1.40 2xdiA12 LEU 41 HD13 0.01 -0.02 0.05 -0.04 0.93 0.93 2xdiA12 LEU 41 HD23 0.02 -0.03 -0.05 -0.04 0.89 0.79 2xdiA12 MET 42 H 0.04 0.09 -0.52 -0.55 8.47 7.54 2xdiA12 MET 42 HA 0.03 0.13 0.74 -0.75 4.52 4.66 2xdiA12 MET 42 HB2 0.05 0.04 0.12 -0.04 2.15 2.33 2xdiA12 MET 42 HB3 0.06 -0.03 0.03 -0.04 2.03 2.05 2xdiA12 MET 42 HG2 0.03 -0.07 0.02 -0.04 2.63 2.57 2xdiA12 MET 42 HG3 0.02 0.03 0.10 -0.04 2.56 2.67 2xdiA12 MET 42 HE3 -0.03 -0.02 0.00 -0.04 2.10 2.01 2xdiA12 LEU 43 H 0.04 0.06 -0.39 -0.55 8.37 7.53 2xdiA12 LEU 43 HA 0.05 -0.16 0.41 -0.75 4.35 3.90 2xdiA12 LEU 43 HB2 0.03 0.00 0.35 -0.04 1.64 1.99 2xdiA12 LEU 43 HB3 0.03 -0.08 -0.03 -0.04 1.64 1.52 2xdiA12 LEU 43 HG 0.05 0.08 0.02 -0.04 1.64 1.75 2xdiA12 LEU 43 HD13 0.03 -0.04 -0.03 -0.04 0.93 0.85 2xdiA12 LEU 43 HD23 0.04 -0.04 0.04 -0.04 0.89 0.89 2xdiA12 THR 44 H 0.04 0.05 0.25 -0.55 8.28 8.06 2xdiA12 THR 44 HA 0.02 0.19 0.78 -0.75 4.39 4.63 2xdiA12 THR 44 HB 0.02 0.22 -0.07 -0.04 4.32 4.45 2xdiA12 THR 44 HG23 0.03 -0.03 0.05 -0.04 1.22 1.23 2xdiA12 PRO 45 HA 0.02 0.02 0.53 -0.51 4.44 4.50 2xdiA12 PRO 45 HB2 0.02 0.03 0.03 -0.04 2.28 2.33 2xdiA12 PRO 45 HB3 0.02 0.05 0.12 -0.04 2.02 2.17 2xdiA12 PRO 45 HG2 0.02 0.05 0.07 -0.04 2.03 2.13 2xdiA12 PRO 45 HG3 0.02 0.08 0.09 -0.04 2.03 2.17 2xdiA12 PRO 45 HD2 0.02 0.16 0.25 -0.04 3.68 4.07 2xdiA12 PRO 45 HD3 0.02 0.20 0.18 -0.04 3.65 4.01 2xdiA12 ASP 46 H 0.02 0.15 0.19 -0.55 8.40 8.21 2xdiA12 ASP 46 HA 0.03 -0.00 0.37 -0.75 4.63 4.28 2xdiA12 ASP 46 HB2 0.03 -0.03 -0.59 -0.04 2.71 2.08 2xdiA12 ASP 46 HB3 0.03 0.14 0.20 -0.04 2.70 3.02 2xdiA12 GLU 47 H 0.03 0.18 -0.67 -0.55 8.60 7.59 2xdiA12 GLU 47 HA 0.04 0.18 0.63 -0.75 4.29 4.38 2xdiA12 GLU 47 HB2 0.04 0.14 -0.01 -0.04 2.09 2.22 2xdiA12 GLU 47 HB3 0.04 -0.02 0.23 -0.04 1.99 2.20 2xdiA12 GLU 47 HG2 0.05 0.02 -0.01 -0.04 2.34 2.36 2xdiA12 GLU 47 HG3 0.05 -0.09 -0.08 -0.04 2.34 2.19 2xdiA12 ARG 48 H 0.03 0.24 0.14 -0.55 8.46 8.32 2xdiA12 ARG 48 HA 0.03 0.09 0.40 -0.75 4.34 4.10 2xdiA12 ARG 48 HB2 0.02 -0.03 0.08 -0.04 1.90 1.93 2xdiA12 ARG 48 HB3 0.02 0.06 0.08 -0.04 1.80 1.93 2xdiA12 ARG 48 HG2 0.03 0.05 0.07 -0.04 1.67 1.78 2xdiA12 ARG 48 HG3 0.03 -0.03 0.15 -0.04 1.67 1.78 2xdiA12 ARG 48 HD2 0.02 0.01 0.03 -0.04 3.22 3.24 2xdiA12 ARG 48 HD3 0.03 0.05 0.03 -0.04 3.22 3.29 2xdiA12 GLU 49 H 0.03 -0.07 -0.67 -0.55 8.60 7.35 2xdiA12 GLU 49 HA 0.03 0.14 0.43 -0.75 4.29 4.13 2xdiA12 GLU 49 HB2 0.03 -0.16 0.04 -0.04 2.09 1.96 2xdiA12 GLU 49 HB3 0.04 0.12 -0.02 -0.04 1.99 2.09 2xdiA12 GLU 49 HG2 0.02 0.01 -0.00 -0.04 2.34 2.33 2xdiA12 GLU 49 HG3 0.03 0.03 0.00 -0.04 2.34 2.36 2xdiA12 ALA 50 H 0.04 0.29 -0.25 -0.55 8.40 7.94 2xdiA12 ALA 50 HA 0.04 0.04 0.42 -0.75 4.34 4.08 2xdiA12 ALA 50 HB3 0.04 0.03 0.19 -0.04 1.41 1.62 2xdiA12 LEU 51 H 0.04 0.69 -0.18 -0.55 8.37 8.37 2xdiA12 LEU 51 HA 0.04 0.04 0.41 -0.75 4.35 4.09 2xdiA12 LEU 51 HB2 0.04 0.31 0.13 -0.04 1.64 2.08 2xdiA12 LEU 51 HB3 0.03 -0.02 0.09 -0.04 1.64 1.70 2xdiA12 LEU 51 HG 0.05 -0.01 -0.02 -0.04 1.64 1.62 2xdiA12 LEU 51 HD13 0.04 -0.01 -0.02 -0.04 0.93 0.91 2xdiA12 LEU 51 HD23 0.06 -0.01 -0.02 -0.04 0.89 0.88 2xdiA12 GLY 52 H 0.03 0.42 -0.05 -0.55 8.43 8.28 2xdiA12 GLY 52 HA2 0.02 0.10 0.33 -0.51 4.01 3.95 2xdiA12 GLY 52 HA3 0.01 -0.01 0.37 -0.51 4.01 3.87 2xdiA12 THR 53 H 0.03 0.36 -0.73 -0.55 8.28 7.38 2xdiA12 THR 53 HA 0.03 -0.03 0.38 -0.75 4.39 4.02 2xdiA12 THR 53 HB 0.04 0.08 0.30 -0.04 4.32 4.70 2xdiA12 THR 53 HG23 0.05 -0.04 -0.06 -0.04 1.22 1.13 2xdiA12 ARG 54 H 0.03 0.63 -0.10 -0.55 8.46 8.46 2xdiA12 ARG 54 HA 0.02 -0.03 0.51 -0.75 4.34 4.08 2xdiA12 ARG 54 HB2 0.03 0.18 0.25 -0.04 1.90 2.32 2xdiA12 ARG 54 HB3 0.03 -0.08 0.06 -0.04 1.80 1.77 2xdiA12 ARG 54 HG2 0.02 -0.07 0.06 -0.04 1.67 1.63 2xdiA12 ARG 54 HG3 0.02 0.08 0.12 -0.04 1.67 1.85 2xdiA12 ARG 54 HD2 0.04 0.03 0.03 -0.04 3.22 3.28 2xdiA12 ARG 54 HD3 0.04 -0.05 0.02 -0.04 3.22 3.18 2xdiA12 VAL 55 H 0.02 0.50 -0.10 -0.55 8.24 8.10 2xdiA12 VAL 55 HA -0.00 -0.01 0.34 -0.75 4.13 3.70 2xdiA12 VAL 55 HB 0.01 0.19 0.18 -0.04 2.12 2.46 2xdiA12 VAL 55 HG13 -0.01 -0.01 -0.03 -0.04 0.97 0.87 2xdiA12 VAL 55 HG23 0.01 -0.02 -0.04 -0.04 0.95 0.85 2xdiA12 ARG 56 H 0.01 0.47 -0.45 -0.55 8.46 7.94 2xdiA12 ARG 56 HA 0.00 0.01 0.51 -0.75 4.34 4.11 2xdiA12 ARG 56 HB2 0.01 -0.02 0.08 -0.04 1.90 1.93 2xdiA12 ARG 56 HB3 0.02 0.19 0.23 -0.04 1.80 2.20 2xdiA12 ARG 56 HG2 0.02 0.05 -0.28 -0.04 1.67 1.41 2xdiA12 ARG 56 HG3 0.01 -0.07 -0.01 -0.04 1.67 1.56 2xdiA12 ARG 56 HD2 0.02 -0.03 -0.03 -0.04 3.22 3.15 2xdiA12 ARG 56 HD3 0.02 -0.03 -0.01 -0.04 3.22 3.16 2xdiA12 ILE 57 H 0.02 0.63 0.12 -0.55 8.25 8.47 2xdiA12 ILE 57 HA 0.01 0.12 0.44 -0.75 4.18 4.00 2xdiA12 ILE 57 HB 0.01 0.03 0.32 -0.04 1.89 2.21 2xdiA12 ILE 57 HG12 0.03 0.18 0.19 -0.04 1.49 1.84 2xdiA12 ILE 57 HG13 0.01 -0.08 0.01 -0.04 1.21 1.12 2xdiA12 ILE 57 HG23 0.00 -0.03 -0.04 -0.04 0.93 0.82 2xdiA12 ILE 57 HD13 0.03 -0.00 0.08 -0.04 0.88 0.95 2xdiA12 VAL 58 H 0.01 0.62 -0.04 -0.55 8.24 8.28 2xdiA12 VAL 58 HA 0.00 -0.04 0.38 -0.75 4.13 3.72 2xdiA12 VAL 58 HB -0.01 -0.05 0.02 -0.04 2.12 2.04 2xdiA12 VAL 58 HG13 0.01 0.03 0.03 -0.04 0.97 1.00 2xdiA12 VAL 58 HG23 -0.01 0.03 -0.01 -0.04 0.95 0.92 2xdiA12 GLU 59 H -0.01 0.39 -0.38 -0.55 8.60 8.06 2xdiA12 GLU 59 HA -0.02 -0.02 0.40 -0.75 4.29 3.89 2xdiA12 GLU 59 HB2 -0.02 0.17 0.25 -0.04 2.09 2.45 2xdiA12 GLU 59 HB3 -0.01 -0.01 0.36 -0.04 1.99 2.30 2xdiA12 GLU 59 HG2 -0.01 -0.05 -0.05 -0.04 2.34 2.18 2xdiA12 GLU 59 HG3 -0.02 -0.05 -0.05 -0.04 2.34 2.18 2xdiA12 GLU 60 H -0.00 0.97 0.11 -0.55 8.60 9.14 2xdiA12 GLU 60 HA -0.00 -0.06 0.29 -0.75 4.29 3.77 2xdiA12 GLU 60 HB2 0.01 0.19 0.07 -0.04 2.09 2.32 2xdiA12 GLU 60 HB3 0.01 0.09 -0.18 -0.04 1.99 1.87 2xdiA12 GLU 60 HG2 0.00 -0.08 0.01 -0.04 2.34 2.23 2xdiA12 GLU 60 HG3 0.01 0.08 0.04 -0.04 2.34 2.42 2xdiA12 LEU 61 H -0.00 0.63 -0.59 -0.55 8.37 7.86 2xdiA12 LEU 61 HA 0.00 -0.21 0.34 -0.75 4.35 3.73 2xdiA12 LEU 61 HB2 0.00 0.26 0.27 -0.04 1.64 2.13 2xdiA12 LEU 61 HB3 -0.00 0.01 0.23 -0.04 1.64 1.84 2xdiA12 LEU 61 HG 0.00 -0.14 0.05 -0.04 1.64 1.52 2xdiA12 LEU 61 HD13 0.00 -0.01 -0.01 -0.04 0.93 0.87 2xdiA12 LEU 61 HD23 0.00 0.00 -0.13 -0.04 0.89 0.72 2xdiA12 LEU 62 H -0.01 0.51 0.06 -0.55 8.37 8.38 2xdiA12 LEU 62 HA -0.01 -0.03 0.35 -0.75 4.35 3.91 2xdiA12 LEU 62 HB2 -0.02 -0.04 0.13 -0.04 1.64 1.67 2xdiA12 LEU 62 HB3 -0.02 0.12 0.08 -0.04 1.64 1.79 2xdiA12 LEU 62 HG -0.01 -0.01 0.11 -0.04 1.64 1.69 2xdiA12 LEU 62 HD13 -0.02 -0.02 -0.00 -0.04 0.93 0.85 2xdiA12 LEU 62 HD23 -0.02 0.00 -0.11 -0.04 0.89 0.72 2xdiA12 ARG 63 H -0.01 0.29 -0.84 -0.55 8.46 7.36 2xdiA12 ARG 63 HA -0.01 0.01 0.43 -0.75 4.34 4.02 2xdiA12 ARG 63 HB2 -0.01 0.15 0.10 -0.04 1.90 2.10 2xdiA12 ARG 63 HB3 -0.00 -0.16 0.05 -0.04 1.80 1.65 2xdiA12 ARG 63 HG2 -0.01 0.02 -0.01 -0.04 1.67 1.63 2xdiA12 ARG 63 HG3 -0.01 -0.06 -0.06 -0.04 1.67 1.51 2xdiA12 ARG 63 HD2 -0.00 -0.06 -0.04 -0.04 3.22 3.07 2xdiA12 ARG 63 HD3 -0.00 0.05 0.10 -0.04 3.22 3.32 2xdiA12 GLY 64 H -0.00 0.69 -0.02 -0.55 8.43 8.55 2xdiA12 GLY 64 HA2 0.00 0.16 0.85 -0.51 4.01 4.51 2xdiA12 GLY 64 HA3 0.00 0.00 0.33 -0.51 4.01 3.83 2xdiA12 GLU 65 H 0.00 0.32 -0.08 -0.55 8.60 8.30 2xdiA12 GLU 65 HA 0.01 0.11 0.84 -0.75 4.29 4.49 2xdiA12 GLU 65 HB2 0.01 -0.14 0.08 -0.04 2.09 2.00 2xdiA12 GLU 65 HB3 0.00 0.08 -0.09 -0.04 1.99 1.95 2xdiA12 GLU 65 HG2 0.00 0.10 -0.00 -0.04 2.34 2.40 2xdiA12 GLU 65 HG3 0.01 -0.05 0.06 -0.04 2.34 2.32 2xdiA12 MET 66 H 0.01 0.29 -0.29 -0.55 8.47 7.93 2xdiA12 MET 66 HA 0.01 0.16 0.12 -0.75 4.52 4.05 2xdiA12 MET 66 HB2 0.00 0.09 0.09 -0.04 2.15 2.29 2xdiA12 MET 66 HB3 0.01 -0.14 0.06 -0.04 2.03 1.91 2xdiA12 MET 66 HG2 0.01 0.04 -0.06 -0.04 2.63 2.58 2xdiA12 MET 66 HG3 0.00 0.06 -0.03 -0.04 2.56 2.55 2xdiA12 MET 66 HE3 0.00 0.03 -0.04 -0.04 2.10 2.05 2xdiA12 SER 67 H 0.01 -0.06 -0.40 -0.55 8.46 7.47 2xdiA12 SER 67 HA 0.03 0.14 0.39 -0.75 4.49 4.30 2xdiA12 SER 67 HB2 0.04 0.05 0.09 -0.04 3.95 4.08 2xdiA12 SER 67 HB3 0.02 0.13 -0.78 -0.04 3.93 3.26 2xdiA12 GLN 68 H 0.02 0.20 0.04 -0.55 8.47 8.18 2xdiA12 GLN 68 HA 0.03 0.05 0.29 -0.75 4.36 3.97 2xdiA12 GLN 68 HB2 0.01 -0.00 0.13 -0.04 2.15 2.25 2xdiA12 GLN 68 HB3 0.01 0.08 -0.04 -0.04 2.02 2.03 2xdiA12 GLN 68 HG2 0.02 -0.03 0.11 -0.04 2.40 2.46 2xdiA12 GLN 68 HG3 0.01 0.05 0.05 -0.04 2.39 2.45 2xdiA12 GLN 68 HE21 0.01 0.01 0.02 -0.04 6.97 6.96 2xdiA12 GLN 68 HE22 0.01 0.02 0.00 -0.04 7.69 7.68 2xdiA12 ARG 69 H 0.02 -0.12 -0.84 -0.55 8.46 6.96 2xdiA12 ARG 69 HA 0.01 0.11 0.42 -0.75 4.34 4.12 2xdiA12 ARG 69 HB2 0.01 -0.10 0.05 -0.04 1.90 1.81 2xdiA12 ARG 69 HB3 0.01 0.02 0.04 -0.04 1.80 1.83 2xdiA12 ARG 69 HG2 0.01 0.04 -0.03 -0.04 1.67 1.65 2xdiA12 ARG 69 HG3 0.01 0.03 -0.00 -0.04 1.67 1.66 2xdiA12 ARG 69 HD2 0.01 -0.11 -0.03 -0.04 3.22 3.04 2xdiA12 ARG 69 HD3 0.01 0.08 -0.03 -0.04 3.22 3.24 2xdiA12 GLU 70 H 0.02 0.11 0.06 -0.55 8.60 8.25 2xdiA12 GLU 70 HA 0.01 0.21 0.88 -0.75 4.29 4.64 2xdiA12 GLU 70 HB2 0.02 0.01 0.03 -0.04 2.09 2.10 2xdiA12 GLU 70 HB3 0.01 0.02 0.06 -0.04 1.99 2.04 2xdiA12 GLU 70 HG2 0.01 0.06 -0.44 -0.04 2.34 1.92 2xdiA12 GLU 70 HG3 0.01 0.01 -0.09 -0.04 2.34 2.23 2xdiA12 LEU 71 H 0.04 0.76 0.16 -0.55 8.37 8.78 2xdiA12 LEU 71 HA 0.10 0.20 0.57 -0.75 4.35 4.47 2xdiA12 LEU 71 HB2 0.06 -0.09 0.16 -0.04 1.64 1.73 2xdiA12 LEU 71 HB3 0.12 -0.02 -0.06 -0.04 1.64 1.63 2xdiA12 LEU 71 HG 0.09 0.07 0.05 -0.04 1.64 1.81 2xdiA12 LEU 71 HD13 0.25 0.01 -0.01 -0.04 0.93 1.13 2xdiA12 LEU 71 HD23 0.05 0.01 -0.21 -0.04 0.89 0.70 2xdiA12 LYS 72 H 0.05 0.24 -0.38 -0.55 8.42 7.77 2xdiA12 LYS 72 HA 0.07 0.07 0.47 -0.75 4.32 4.18 2xdiA12 LYS 72 HB2 0.03 0.19 0.13 -0.04 1.87 2.18 2xdiA12 LYS 72 HB3 0.03 0.02 0.08 -0.04 1.79 1.87 2xdiA12 LYS 72 HG2 0.03 -0.04 0.05 -0.04 1.46 1.46 2xdiA12 LYS 72 HG3 0.02 0.06 0.05 -0.04 1.46 1.55 2xdiA12 LYS 72 HD2 0.04 0.01 -0.19 -0.04 1.69 1.50 2xdiA12 LYS 72 HD3 0.04 -0.04 0.12 -0.04 1.68 1.76 2xdiA12 LYS 72 HE2 0.02 0.03 0.01 -0.04 2.99 3.01 2xdiA12 LYS 72 HE3 0.02 0.01 -0.03 -0.04 2.99 2.95 2xdiA12 ASN 73 H 0.03 0.23 -0.11 -0.55 8.53 8.13 2xdiA12 ASN 73 HA 0.02 0.08 0.38 -0.75 4.76 4.49 2xdiA12 ASN 73 HB2 0.01 0.02 0.09 -0.04 2.88 2.96 2xdiA12 ASN 73 HB3 -0.00 0.06 -0.03 -0.04 2.79 2.78 2xdiA12 ASN 73 HD21 0.01 -0.07 -0.06 -0.04 7.03 6.87 2xdiA12 ASN 73 HD22 0.01 0.01 -0.00 -0.04 7.74 7.72 2xdiA12 GLU 74 H 0.03 -0.02 -1.18 -0.55 8.60 6.89 2xdiA12 GLU 74 HA -0.10 0.18 0.69 -0.75 4.29 4.30 2xdiA12 GLU 74 HB2 -0.04 0.07 -0.00 -0.04 2.09 2.08 2xdiA12 GLU 74 HB3 -0.01 -0.03 0.05 -0.04 1.99 1.96 2xdiA12 GLU 74 HG2 -0.13 -0.04 0.05 -0.04 2.34 2.18 2xdiA12 GLU 74 HG3 -0.33 -0.00 0.19 -0.04 2.34 2.16 2xdiA12 PHE 75 H 0.08 0.22 -0.52 -0.55 8.34 7.57 2xdiA12 PHE 75 HA 0.00 0.08 0.35 -0.75 4.62 4.30 2xdiA12 PHE 75 HB2 0.00 0.23 -0.34 -0.04 3.15 3.00 2xdiA12 PHE 75 HB3 0.00 -0.13 -0.19 -0.04 3.06 2.70 2xdiA12 PHE 75 HD2 0.00 -0.04 -0.05 -0.04 7.28 7.16 2xdiA12 PHE 75 HE2 0.01 -0.04 -0.01 -0.04 7.38 7.29 2xdiA12 PHE 75 HZ 0.01 -0.05 -0.00 -0.04 7.32 7.23 2xdiA12 GLY 76 H 0.16 0.39 0.27 -0.55 8.43 8.70 2xdiA12 GLY 76 HA2 0.06 -0.01 0.36 -0.51 4.01 3.92 2xdiA12 GLY 76 HA3 0.06 -0.04 0.42 -0.51 4.01 3.94 2xdiA12 ALA 77 H 0.06 0.12 0.24 -0.55 8.40 8.27 2xdiA12 ALA 77 HA 0.03 -0.05 0.41 -0.75 4.34 3.98 2xdiA12 ALA 77 HB3 0.04 0.01 0.19 -0.04 1.41 1.61 2xdiA12 GLY 78 H 0.01 0.21 0.29 -0.55 8.43 8.39 2xdiA12 GLY 78 HA2 -0.03 0.24 0.67 -0.51 4.01 4.38 2xdiA12 GLY 78 HA3 -0.04 -0.05 0.31 -0.51 4.01 3.73 2xdiA12 ILE 79 H -0.02 0.64 -0.10 -0.55 8.25 8.22 2xdiA12 ILE 79 HA -0.17 0.11 0.66 -0.75 4.18 4.02 2xdiA12 ILE 79 HB -0.04 0.07 -0.07 -0.04 1.89 1.81 2xdiA12 ILE 79 HG12 -0.00 -0.04 0.02 -0.04 1.49 1.43 2xdiA12 ILE 79 HG13 -0.05 -0.04 -0.07 -0.04 1.21 1.01 2xdiA12 ILE 79 HG23 0.04 -0.02 0.08 -0.04 0.93 0.99 2xdiA12 ILE 79 HD13 0.07 0.04 -0.26 -0.04 0.88 0.69 2xdiA12 ALA 80 H -0.07 0.26 -0.15 -0.55 8.40 7.89 2xdiA12 ALA 80 HA -0.02 0.26 0.83 -0.75 4.34 4.65 2xdiA12 ALA 80 HB3 -0.02 0.02 -0.09 -0.04 1.41 1.28 2xdiA12 THR 81 H -0.05 0.12 0.15 -0.55 8.28 7.95 2xdiA12 THR 81 HA -0.02 0.08 0.39 -0.75 4.39 4.08 2xdiA12 THR 81 HB -0.04 0.02 0.15 -0.04 4.32 4.41 2xdiA12 THR 81 HG23 -0.07 0.02 -0.05 -0.04 1.22 1.08 2xdiA12 ILE 82 H -0.04 -0.02 -0.60 -0.55 8.25 7.03 2xdiA12 ILE 82 HA -0.02 0.15 0.49 -0.75 4.18 4.05 2xdiA12 ILE 82 HB -0.04 -0.06 -0.12 -0.04 1.89 1.63 2xdiA12 ILE 82 HG12 -0.03 0.05 -0.03 -0.04 1.49 1.44 2xdiA12 ILE 82 HG13 -0.05 -0.06 -0.14 -0.04 1.21 0.92 2xdiA12 ILE 82 HG23 -0.01 0.02 -0.20 -0.04 0.93 0.70 2xdiA12 ILE 82 HD13 -0.08 0.01 -0.06 -0.04 0.88 0.72 2xdiA12 THR 83 H -0.02 0.15 -0.37 -0.55 8.28 7.49 2xdiA12 THR 83 HA -0.00 0.19 0.81 -0.75 4.39 4.63 2xdiA12 THR 83 HB -0.01 0.02 0.04 -0.04 4.32 4.33 2xdiA12 THR 83 HG23 0.00 -0.00 0.12 -0.04 1.22 1.30 2xdiA12 ARG 84 H -0.01 0.07 -0.34 -0.55 8.46 7.63 2xdiA12 ARG 84 HA -0.01 0.02 0.29 -0.75 4.34 3.89 2xdiA12 ARG 84 HB2 -0.01 -0.12 0.11 -0.04 1.90 1.84 2xdiA12 ARG 84 HB3 -0.01 0.03 0.08 -0.04 1.80 1.86 2xdiA12 ARG 84 HG2 -0.01 -0.02 -0.36 -0.04 1.67 1.24 2xdiA12 ARG 84 HG3 -0.01 0.02 -0.34 -0.04 1.67 1.30 2xdiA12 ARG 84 HD2 -0.01 -0.06 -0.01 -0.04 3.22 3.09 2xdiA12 ARG 84 HD3 -0.01 0.13 0.09 -0.04 3.22 3.38 2xdiA12 GLY 85 H -0.01 0.08 0.05 -0.55 8.43 8.00 2xdiA12 GLY 85 HA2 -0.00 -0.03 0.34 -0.51 4.01 3.80 2xdiA12 GLY 85 HA3 -0.00 0.08 0.38 -0.51 4.01 3.96 2xdiA12 SER 86 H -0.00 0.39 0.29 -0.55 8.46 8.59 2xdiA12 SER 86 HA 0.00 -0.02 0.29 -0.75 4.49 4.01 2xdiA12 SER 86 HB2 0.00 0.15 0.11 -0.04 3.95 4.17 2xdiA12 SER 86 HB3 0.00 -0.07 0.07 -0.04 3.93 3.89 2xdiA12 ASN 87 H 0.00 0.13 0.17 -0.55 8.53 8.29 2xdiA12 ASN 87 HA 0.00 0.12 0.63 -0.75 4.76 4.75 2xdiA12 ASN 87 HB2 0.01 0.05 0.05 -0.04 2.88 2.95 2xdiA12 ASN 87 HB3 0.00 -0.33 0.06 -0.04 2.79 2.48 2xdiA12 ASN 87 HD21 0.00 -0.13 0.04 -0.04 7.03 6.90 2xdiA12 ASN 87 HD22 -0.00 0.06 -0.02 -0.04 7.74 7.74 2xdiA12 SER 88 H 0.00 0.09 0.23 -0.55 8.46 8.24 2xdiA12 SER 88 HA 0.01 0.24 0.81 -0.75 4.49 4.79 2xdiA12 SER 88 HB2 0.01 0.07 0.08 -0.04 3.95 4.07 2xdiA12 SER 88 HB3 0.01 -0.00 0.05 -0.04 3.93 3.94 2xdiA12 LEU 89 H 0.01 -0.08 0.22 -0.55 8.37 7.96 2xdiA12 LEU 89 HA 0.01 0.24 0.98 -0.75 4.35 4.82 2xdiA12 LEU 89 HB2 0.01 0.08 0.08 -0.04 1.64 1.77 2xdiA12 LEU 89 HB3 0.01 0.06 -0.07 -0.04 1.64 1.60 2xdiA12 LEU 89 HG 0.00 -0.13 0.09 -0.04 1.64 1.57 2xdiA12 LEU 89 HD13 0.00 0.03 -0.06 -0.04 0.93 0.86 2xdiA12 LEU 89 HD23 0.00 0.02 0.04 -0.04 0.89 0.91 2xdiA12 LYS 90 H 0.00 -0.09 0.16 -0.55 8.42 7.94 2xdiA12 LYS 90 HA 0.00 0.17 0.46 -0.75 4.32 4.20 2xdiA12 LYS 90 HB2 0.00 -0.13 0.16 -0.04 1.87 1.86 2xdiA12 LYS 90 HB3 0.00 0.10 0.04 -0.04 1.79 1.89 2xdiA12 LYS 90 HG2 0.00 -0.04 0.04 -0.04 1.46 1.41 2xdiA12 LYS 90 HG3 -0.00 0.04 0.06 -0.04 1.46 1.51 2xdiA12 LYS 90 HD2 -0.00 0.03 0.04 -0.04 1.69 1.72 2xdiA12 LYS 90 HD3 -0.00 0.04 0.12 -0.04 1.68 1.80 2xdiA12 LYS 90 HE2 -0.00 -0.03 -0.01 -0.04 2.99 2.91 2xdiA12 LYS 90 HE3 -0.00 0.02 0.02 -0.04 2.99 2.98 2xdiA12 ALA 91 H 0.01 -0.17 -0.65 -0.55 8.40 7.05 2xdiA12 ALA 91 HA 0.01 0.26 0.76 -0.75 4.34 4.62 2xdiA12 ALA 91 HB3 0.01 0.01 -0.10 -0.04 1.41 1.29 2xdiA12 ALA 92 H 0.01 -0.15 -0.49 -0.55 8.40 7.23 2xdiA12 ALA 92 HA 0.02 0.07 0.36 -0.75 4.34 4.03 2xdiA12 ALA 92 HB3 0.02 0.01 -0.11 -0.04 1.41 1.29 2xdiA12 PRO 93 HA 0.04 0.15 0.45 -0.51 4.44 4.57 2xdiA12 PRO 93 HB2 0.02 0.05 -0.02 -0.04 2.28 2.29 2xdiA12 PRO 93 HB3 0.02 0.09 0.04 -0.04 2.02 2.13 2xdiA12 PRO 93 HG2 0.02 -0.00 0.15 -0.04 2.03 2.15 2xdiA12 PRO 93 HG3 0.02 0.24 0.14 -0.04 2.03 2.38 2xdiA12 PRO 93 HD2 0.02 0.41 0.21 -0.04 3.68 4.27 2xdiA12 PRO 93 HD3 0.02 -0.06 -0.32 -0.04 3.65 3.25 2xdiA12 VAL 94 H 0.02 0.25 -0.03 -0.55 8.24 7.94 2xdiA12 VAL 94 HA 0.03 0.08 0.31 -0.75 4.13 3.80 2xdiA12 VAL 94 HB 0.02 -0.02 0.05 -0.04 2.12 2.13 2xdiA12 VAL 94 HG13 0.02 0.01 -0.04 -0.04 0.97 0.93 2xdiA12 VAL 94 HG23 0.02 0.03 0.07 -0.04 0.95 1.02 2xdiA12 GLU 95 H 0.04 0.09 -1.04 -0.55 8.60 7.15 2xdiA12 GLU 95 HA 0.05 0.07 0.45 -0.75 4.29 4.11 2xdiA12 GLU 95 HB2 0.04 0.15 0.15 -0.04 2.09 2.38 2xdiA12 GLU 95 HB3 0.05 0.03 0.10 -0.04 1.99 2.13 2xdiA12 GLU 95 HG2 0.03 -0.04 0.01 -0.04 2.34 2.29 2xdiA12 GLU 95 HG3 0.02 0.02 0.02 -0.04 2.34 2.36 2xdiA12 LEU 96 H 0.08 0.34 0.12 -0.55 8.37 8.36 2xdiA12 LEU 96 HA 0.27 0.01 0.43 -0.75 4.35 4.30 2xdiA12 LEU 96 HB2 0.15 0.02 0.15 -0.04 1.64 1.92 2xdiA12 LEU 96 HB3 0.09 0.06 0.25 -0.04 1.64 2.00 2xdiA12 LEU 96 HG 0.08 0.03 -0.40 -0.04 1.64 1.31 2xdiA12 LEU 96 HD13 0.25 -0.01 0.02 -0.04 0.93 1.15 2xdiA12 LEU 96 HD23 0.08 0.01 -0.01 -0.04 0.89 0.92 2xdiA12 ARG 97 H 0.07 0.85 -0.17 -0.55 8.46 8.65 2xdiA12 ARG 97 HA 0.02 0.01 0.30 -0.75 4.34 3.92 2xdiA12 ARG 97 HB2 0.03 0.00 -0.04 -0.04 1.90 1.85 2xdiA12 ARG 97 HB3 0.04 0.07 0.03 -0.04 1.80 1.89 2xdiA12 ARG 97 HG2 0.02 0.02 -0.14 -0.04 1.67 1.53 2xdiA12 ARG 97 HG3 0.01 -0.01 0.01 -0.04 1.67 1.64 2xdiA12 ARG 97 HD2 0.01 -0.02 -0.06 -0.04 3.22 3.11 2xdiA12 ARG 97 HD3 0.02 -0.04 -0.05 -0.04 3.22 3.10 2xdiA12 GLN 98 H 0.08 0.39 -0.53 -0.55 8.47 7.86 2xdiA12 GLN 98 HA 0.05 0.03 0.43 -0.75 4.36 4.12 2xdiA12 GLN 98 HB2 0.10 0.26 0.32 -0.04 2.15 2.79 2xdiA12 GLN 98 HB3 0.09 -0.07 0.06 -0.04 2.02 2.05 2xdiA12 GLN 98 HG2 0.05 -0.07 0.10 -0.04 2.40 2.43 2xdiA12 GLN 98 HG3 0.05 0.02 0.13 -0.04 2.39 2.54 2xdiA12 GLN 98 HE21 0.03 -0.03 -0.01 -0.04 6.97 6.92 2xdiA12 GLN 98 HE22 0.03 -0.02 -0.00 -0.04 7.69 7.65 2xdiA12 TRP 99 H 0.27 0.47 0.03 -0.55 7.97 8.19 2xdiA12 TRP 99 HA 0.00 0.05 0.46 -0.75 4.62 4.37 2xdiA12 TRP 99 HB2 0.01 -0.00 0.12 -0.04 3.23 3.31 2xdiA12 TRP 99 HB3 0.01 0.05 0.20 -0.04 3.23 3.45 2xdiA12 TRP 99 HD1 0.00 0.00 0.06 -0.04 7.22 7.25 2xdiA12 TRP 99 HE1 0.00 0.01 -0.02 -0.04 10.20 10.15 2xdiA12 TRP 99 HE3 0.01 0.00 0.00 -0.04 7.59 7.56 2xdiA12 TRP 99 HZ2 0.00 0.01 -0.03 -0.04 7.44 7.38 2xdiA12 TRP 99 HZ3 0.02 -0.01 -0.02 -0.04 7.13 7.07 2xdiA12 TRP 99 HH2 0.01 -0.01 -0.02 -0.04 7.19 7.13 2xdiA12 LEU 100 H 0.07 1.01 -0.03 -0.55 8.37 8.87 2xdiA12 LEU 100 HA -0.51 -0.01 0.42 -0.75 4.35 3.50 2xdiA12 LEU 100 HB2 -0.14 -0.07 0.03 -0.04 1.64 1.43 2xdiA12 LEU 100 HB3 -0.04 0.11 0.08 -0.04 1.64 1.76 2xdiA12 LEU 100 HG -0.09 0.05 -0.30 -0.04 1.64 1.25 2xdiA12 LEU 100 HD13 -0.18 -0.02 0.03 -0.04 0.93 0.72 2xdiA12 LEU 100 HD23 -0.04 -0.01 -0.08 -0.04 0.89 0.72 2xdiA12 GLU 101 H -0.03 0.36 -0.62 -0.55 8.60 7.77 2xdiA12 GLU 101 HA -0.05 -0.01 0.50 -0.75 4.29 3.98 2xdiA12 GLU 101 HB2 -0.00 0.00 0.15 -0.04 2.09 2.20 2xdiA12 GLU 101 HB3 0.01 0.17 0.32 -0.04 1.99 2.45 2xdiA12 GLU 101 HG2 0.00 0.01 -0.14 -0.04 2.34 2.17 2xdiA12 GLU 101 HG3 -0.01 -0.07 0.11 -0.04 2.34 2.32 2xdiA12 GLU 102 H -0.06 0.35 -0.35 -0.55 8.60 8.00 2xdiA12 GLU 102 HA -0.01 0.14 0.53 -0.75 4.29 4.20 2xdiA12 GLU 102 HB2 0.07 0.03 0.09 -0.04 2.09 2.23 2xdiA12 GLU 102 HB3 0.06 0.10 0.18 -0.04 1.99 2.29 2xdiA12 GLU 102 HG2 0.04 -0.02 -0.13 -0.04 2.34 2.19 2xdiA12 GLU 102 HG3 0.04 0.01 0.04 -0.04 2.34 2.39 2xdiA12 VAL 103 H -0.24 0.36 -0.14 -0.55 8.24 7.68 2xdiA12 VAL 103 HA -0.12 0.09 0.62 -0.75 4.13 3.97 2xdiA12 VAL 103 HB -0.47 0.05 0.10 -0.04 2.12 1.76 2xdiA12 VAL 103 HG13 -0.22 -0.02 0.04 -0.04 0.97 0.72 2xdiA12 VAL 103 HG23 -0.59 -0.01 -0.01 -0.04 0.95 0.30 2xdiA12 LEU 104 H -0.13 0.21 -0.33 -0.55 8.37 7.57 2xdiA12 LEU 104 HA -0.09 0.13 0.77 -0.75 4.35 4.41 2xdiA12 LEU 104 HB2 -0.12 0.29 0.18 -0.04 1.64 1.95 2xdiA12 LEU 104 HB3 -0.07 0.00 0.05 -0.04 1.64 1.59 2xdiA12 LEU 104 HG -0.05 -0.02 0.06 -0.04 1.64 1.58 2xdiA12 LEU 104 HD13 -0.09 -0.01 -0.00 -0.04 0.93 0.79 2xdiA12 LEU 104 HD23 -0.05 -0.01 -0.02 -0.04 0.89 0.77 2xdiA12 LEU 105 H -0.06 0.28 -0.23 -0.55 8.37 7.81 2xdiA12 LEU 105 HA -0.03 0.13 0.70 -0.75 4.35 4.40 2xdiA12 LEU 105 HB2 -0.02 0.41 0.20 -0.04 1.64 2.18 2xdiA12 LEU 105 HB3 -0.02 -0.04 0.17 -0.04 1.64 1.71 2xdiA12 LEU 105 HG -0.03 -0.10 -0.25 -0.04 1.64 1.22 2xdiA12 LEU 105 HD13 -0.02 -0.02 0.05 -0.04 0.93 0.90 2xdiA12 LEU 105 HD23 -0.02 -0.01 -0.00 -0.04 0.89 0.82 2xdiA12 LYS 106 H -0.04 0.02 -0.93 -0.55 8.42 6.91 2xdiA12 LYS 106 HA -0.01 0.11 0.32 -0.75 4.32 3.98 2xdiA12 LYS 106 HB2 -0.04 0.14 0.10 -0.04 1.87 2.03 2xdiA12 LYS 106 HB3 -0.03 -0.16 0.02 -0.04 1.79 1.59 2xdiA12 LYS 106 HG2 -0.01 -0.03 -0.01 -0.04 1.46 1.37 2xdiA12 LYS 106 HG3 -0.01 -0.15 -0.19 -0.04 1.46 1.06 2xdiA12 LYS 106 HD2 0.00 0.06 -0.16 -0.04 1.69 1.54 2xdiA12 LYS 106 HD3 0.00 0.13 0.03 -0.04 1.68 1.80 2xdiA12 LYS 106 HE2 0.02 -0.01 -0.04 -0.04 2.99 2.92 2xdiA12 LYS 106 HE3 0.01 -0.07 -0.08 -0.04 2.99 2.81 2xdiA12 SER 107 H -0.02 0.05 -0.16 -0.55 8.46 7.79 2xdiA12 SER 107 HA -0.01 -0.07 0.30 -0.75 4.49 3.96 2xdiA12 SER 107 HB2 -0.01 0.28 -0.56 -0.04 3.95 3.62 2xdiA12 SER 107 HB3 -0.01 -0.03 0.11 -0.04 3.93 3.97 2xdiA12 ASP 108 H -0.00 -0.01 -0.09 -0.55 8.40 7.74 2xdiA12 ASP 108 HA 0.00 0.15 0.17 -0.75 4.63 4.20 2xdiA12 ASP 108 HB2 0.00 0.01 0.05 -0.04 2.71 2.73 2xdiA12 ASP 108 HB3 0.00 0.01 0.02 -0.04 2.70 2.69