============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. TYR 1 0.840 -6.561 9.342 -11.669 -99.200 -91.000 HIS 3 0.900 -4.384 11.967 -5.907 -99.200 -91.000 PHE 10 1.000 -20.130 9.845 8.448 -99.200 -91.000 TYR 14 0.840 -14.688 0.297 5.494 -99.200 -91.000 TYR 16 0.840 -18.262 -0.129 -1.727 -99.200 -91.000 TRP 28 1.040 -2.473 -2.965 -0.030 -99.200 -91.000 TRP6 28 1.020 -1.720 -4.970 -1.023 -99.200 -91.000 TYR 44 0.840 13.872 -1.763 -7.013 -99.200 -91.000 PHE 45 1.000 10.477 1.589 1.295 -99.200 -91.000 TYR 50 0.840 20.749 -3.914 -6.934 -99.200 -91.000 TYR 57 0.840 0.927 -14.197 -3.266 -99.200 -91.000 TRP 66 1.040 -7.628 -3.511 1.916 -99.200 -91.000 TRP6 66 1.020 -6.905 -4.871 0.130 -99.200 -91.000 TYR 72 0.840 4.382 -8.441 5.075 -99.200 -91.000 HIS 74 0.900 6.140 -14.637 -0.179 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jndA12 TYR 44 H 0.09 0.04 -0.01 -0.55 8.29 7.86 2jndA12 TYR 44 HA 0.05 -0.06 0.22 -0.75 4.56 4.01 2jndA12 TYR 44 HB2 0.03 -0.02 0.07 -0.04 3.06 3.10 2jndA12 TYR 44 HB3 0.06 -0.03 -0.06 -0.04 2.98 2.90 2jndA12 TYR 44 HD2 0.06 0.01 -0.04 -0.04 7.15 7.13 2jndA12 TYR 44 HE2 0.02 0.00 -0.00 -0.04 6.85 6.83 2jndA12 CYS 45 H -0.02 0.15 0.09 -0.55 8.50 8.17 2jndA12 CYS 45 HA 0.10 0.11 0.80 -0.75 4.58 4.84 2jndA12 CYS 45 HB2 -0.01 -0.01 0.00 -0.04 2.97 2.91 2jndA12 CYS 45 HB3 -0.06 0.01 0.10 -0.04 2.97 2.98 2jndA12 HIS 46 H 0.13 0.20 0.09 -0.55 8.41 8.29 2jndA12 HIS 46 HA 0.04 0.10 0.47 -0.75 4.63 4.49 2jndA12 HIS 46 HB2 0.11 -0.04 -0.32 -0.04 3.26 2.96 2jndA12 HIS 46 HB3 0.06 -0.02 -0.07 -0.04 3.20 3.13 2jndA12 HIS 46 HD2 0.04 -0.03 -0.02 -0.04 6.97 6.92 2jndA12 HIS 46 HE1 0.08 -0.03 0.01 -0.04 7.75 7.76 2jndA12 ARG 47 H 0.17 0.08 0.12 -0.55 8.46 8.28 2jndA12 ARG 47 HA 0.09 0.15 0.53 -0.75 4.34 4.36 2jndA12 ARG 47 HB2 0.09 0.03 0.11 -0.04 1.90 2.09 2jndA12 ARG 47 HB3 0.07 -0.11 0.09 -0.04 1.80 1.82 2jndA12 ARG 47 HG2 0.05 -0.02 0.03 -0.04 1.67 1.70 2jndA12 ARG 47 HG3 0.08 0.01 -0.03 -0.04 1.67 1.69 2jndA12 ARG 47 HD2 0.04 0.03 -0.00 -0.04 3.22 3.24 2jndA12 ARG 47 HD3 0.04 -0.00 0.01 -0.04 3.22 3.23 2jndA12 THR 48 H 0.07 -0.02 0.01 -0.55 8.28 7.80 2jndA12 THR 48 HA 0.11 0.34 0.46 -0.75 4.39 4.55 2jndA12 THR 48 HB 0.07 0.22 -0.16 -0.04 4.32 4.42 2jndA12 THR 48 HG23 0.05 0.00 -0.09 -0.04 1.22 1.15 2jndA12 THR 49 H 0.11 0.18 0.07 -0.55 8.28 8.09 2jndA12 THR 49 HA 0.08 0.06 0.32 -0.75 4.39 4.10 2jndA12 THR 49 HB 0.21 -0.00 -0.02 -0.04 4.32 4.46 2jndA12 THR 49 HG23 0.10 0.00 -0.14 -0.04 1.22 1.15 2jndA12 ILE 50 H 0.04 -0.13 -0.28 -0.55 8.25 7.33 2jndA12 ILE 50 HA 0.02 0.16 0.43 -0.75 4.18 4.04 2jndA12 ILE 50 HB 0.03 -0.05 0.03 -0.04 1.89 1.86 2jndA12 ILE 50 HG12 0.01 -0.03 -0.05 -0.04 1.49 1.38 2jndA12 ILE 50 HG13 0.01 0.04 -0.00 -0.04 1.21 1.21 2jndA12 ILE 50 HG23 0.01 -0.01 -0.05 -0.04 0.93 0.84 2jndA12 ILE 50 HD13 0.02 0.01 0.01 -0.04 0.88 0.89 2jndA12 GLY 51 H -0.02 0.04 -0.07 -0.55 8.43 7.84 2jndA12 GLY 51 HA2 -0.13 0.19 0.44 -0.51 4.01 4.00 2jndA12 GLY 51 HA3 -0.10 -0.05 0.32 -0.51 4.01 3.67 2jndA12 ASN 52 H -0.32 0.07 0.10 -0.55 8.53 7.83 2jndA12 ASN 52 HA -0.37 -0.01 0.37 -0.75 4.76 3.99 2jndA12 ASN 52 HB2 -0.09 0.20 0.09 -0.04 2.88 3.03 2jndA12 ASN 52 HB3 -0.07 0.00 0.16 -0.04 2.79 2.83 2jndA12 ASN 52 HD21 -0.06 0.02 0.05 -0.04 7.03 6.99 2jndA12 ASN 52 HD22 -0.04 0.00 -0.03 -0.04 7.74 7.63 2jndA12 PHE 53 H -0.03 0.12 0.19 -0.55 8.34 8.07 2jndA12 PHE 53 HA 0.01 0.28 0.89 -0.75 4.62 5.05 2jndA12 PHE 53 HB2 0.01 -0.01 0.03 -0.04 3.15 3.14 2jndA12 PHE 53 HB3 0.01 -0.08 0.14 -0.04 3.06 3.09 2jndA12 PHE 53 HD2 0.02 0.03 -0.02 -0.04 7.28 7.27 2jndA12 PHE 53 HE2 0.02 0.01 -0.04 -0.04 7.38 7.33 2jndA12 PHE 53 HZ 0.02 0.01 -0.04 -0.04 7.32 7.27 2jndA12 SER 54 H 0.17 0.17 0.13 -0.55 8.46 8.39 2jndA12 SER 54 HA 0.07 0.04 0.41 -0.75 4.49 4.25 2jndA12 SER 54 HB2 0.05 0.11 0.09 -0.04 3.95 4.15 2jndA12 SER 54 HB3 -0.03 0.02 -0.14 -0.04 3.93 3.73 2jndA12 GLY 55 H 0.07 -0.03 0.15 -0.55 8.43 8.07 2jndA12 GLY 55 HA2 0.01 -0.04 0.35 -0.51 4.01 3.83 2jndA12 GLY 55 HA3 0.01 0.13 0.56 -0.51 4.01 4.20 2jndA12 PRO 56 HA 0.06 0.08 0.53 -0.51 4.44 4.60 2jndA12 PRO 56 HB2 0.01 0.11 0.14 -0.04 2.28 2.50 2jndA12 PRO 56 HB3 0.01 -0.02 0.12 -0.04 2.02 2.09 2jndA12 PRO 56 HG2 -0.02 0.07 -0.05 -0.04 2.03 1.98 2jndA12 PRO 56 HG3 -0.00 -0.00 0.07 -0.04 2.03 2.05 2jndA12 PRO 56 HD2 -0.02 0.21 0.26 -0.04 3.68 4.10 2jndA12 PRO 56 HD3 -0.00 0.03 0.22 -0.04 3.65 3.85 2jndA12 TYR 57 H 0.11 0.12 0.18 -0.55 8.29 8.14 2jndA12 TYR 57 HA -0.16 0.13 0.87 -0.75 4.56 4.65 2jndA12 TYR 57 HB2 -0.05 -0.12 0.11 -0.04 3.06 2.96 2jndA12 TYR 57 HB3 -0.09 0.35 0.01 -0.04 2.98 3.21 2jndA12 TYR 57 HD2 -0.06 0.11 -0.07 -0.04 7.15 7.09 2jndA12 TYR 57 HE2 0.01 -0.03 -0.04 -0.04 6.85 6.76 2jndA12 THR 58 H -0.40 0.13 0.05 -0.55 8.28 7.52 2jndA12 THR 58 HA -0.06 0.17 0.78 -0.75 4.39 4.53 2jndA12 THR 58 HB -0.02 -0.01 0.06 -0.04 4.32 4.31 2jndA12 THR 58 HG23 -0.05 0.04 -0.19 -0.04 1.22 0.99 2jndA12 TYR 59 H -0.47 0.11 0.16 -0.55 8.29 7.54 2jndA12 TYR 59 HA -0.07 0.06 0.74 -0.75 4.56 4.53 2jndA12 TYR 59 HB2 -0.04 0.13 0.06 -0.04 3.06 3.18 2jndA12 TYR 59 HB3 -0.04 -0.03 0.14 -0.04 2.98 3.01 2jndA12 TYR 59 HD2 -0.04 0.01 -0.03 -0.04 7.15 7.05 2jndA12 TYR 59 HE2 -0.05 -0.00 0.02 -0.04 6.85 6.77 2jndA12 CYS 60 H -0.06 0.20 -0.07 -0.55 8.50 8.02 2jndA12 CYS 60 HA -0.03 0.04 0.32 -0.75 4.58 4.15 2jndA12 CYS 60 HB2 -0.28 -0.17 -0.17 -0.04 2.97 2.31 2jndA12 CYS 60 HB3 -0.50 0.09 -0.17 -0.04 2.97 2.34 2jndA12 ASN 61 H 0.22 0.17 0.11 -0.55 8.53 8.49 2jndA12 ASN 61 HA 0.21 0.09 0.88 -0.75 4.76 5.19 2jndA12 ASN 61 HB2 0.17 -0.05 0.08 -0.04 2.88 3.04 2jndA12 ASN 61 HB3 0.21 0.11 -0.09 -0.04 2.79 2.98 2jndA12 ASN 61 HD21 0.06 0.07 -0.01 -0.04 7.03 7.11 2jndA12 ASN 61 HD22 0.12 -0.09 -0.05 -0.04 7.74 7.68 2jndA12 THR 62 H 0.19 0.04 0.06 -0.55 8.28 8.02 2jndA12 THR 62 HA 0.20 0.08 0.32 -0.75 4.39 4.23 2jndA12 THR 62 HB 0.13 0.20 0.06 -0.04 4.32 4.67 2jndA12 THR 62 HG23 0.13 -0.01 0.10 -0.04 1.22 1.39 2jndA12 THR 63 H 0.28 0.95 0.28 -0.55 8.28 9.24 2jndA12 THR 63 HA 0.20 0.10 0.98 -0.75 4.39 4.91 2jndA12 THR 63 HB 0.14 -0.00 0.11 -0.04 4.32 4.53 2jndA12 THR 63 HG23 -0.28 0.02 0.07 -0.04 1.22 0.99 2jndA12 LEU 64 H 0.08 0.12 0.17 -0.55 8.37 8.19 2jndA12 LEU 64 HA 0.03 0.25 0.81 -0.75 4.35 4.69 2jndA12 LEU 64 HB2 0.05 0.02 -0.07 -0.04 1.64 1.60 2jndA12 LEU 64 HB3 0.04 -0.01 -0.02 -0.04 1.64 1.61 2jndA12 LEU 64 HG -0.00 -0.08 -0.10 -0.04 1.64 1.42 2jndA12 LEU 64 HD13 0.01 0.04 -0.20 -0.04 0.93 0.73 2jndA12 LEU 64 HD23 0.01 0.02 -0.06 -0.04 0.89 0.82 2jndA12 ASP 65 H 0.03 0.21 0.12 -0.55 8.40 8.21 2jndA12 ASP 65 HA 0.07 0.19 0.64 -0.75 4.63 4.78 2jndA12 ASP 65 HB2 0.11 0.22 -0.07 -0.04 2.71 2.93 2jndA12 ASP 65 HB3 0.10 -0.21 0.01 -0.04 2.70 2.56 2jndA12 GLN 66 H 0.05 0.23 0.15 -0.55 8.47 8.36 2jndA12 GLN 66 HA 0.02 0.12 0.38 -0.75 4.36 4.13 2jndA12 GLN 66 HB2 0.03 0.01 0.17 -0.04 2.15 2.31 2jndA12 GLN 66 HB3 0.02 0.03 0.02 -0.04 2.02 2.04 2jndA12 GLN 66 HG2 -0.00 0.02 0.01 -0.04 2.40 2.38 2jndA12 GLN 66 HG3 0.00 0.03 0.11 -0.04 2.39 2.49 2jndA12 GLN 66 HE21 -0.00 0.01 0.01 -0.04 6.97 6.95 2jndA12 GLN 66 HE22 0.01 0.00 0.01 -0.04 7.69 7.67 2jndA12 ILE 67 H 0.05 -0.02 -0.32 -0.55 8.25 7.41 2jndA12 ILE 67 HA 0.05 0.18 0.53 -0.75 4.18 4.18 2jndA12 ILE 67 HB 0.07 -0.08 -0.04 -0.04 1.89 1.80 2jndA12 ILE 67 HG12 0.01 0.07 -0.02 -0.04 1.49 1.51 2jndA12 ILE 67 HG13 0.01 -0.10 -0.07 -0.04 1.21 1.00 2jndA12 ILE 67 HG23 0.27 0.02 -0.04 -0.04 0.93 1.14 2jndA12 ILE 67 HD13 -0.05 0.00 -0.04 -0.04 0.88 0.75 2jndA12 GLY 68 H 0.03 0.33 -0.42 -0.55 8.43 7.83 2jndA12 GLY 68 HA2 0.00 0.03 0.25 -0.51 4.01 3.78 2jndA12 GLY 68 HA3 0.03 0.19 0.70 -0.51 4.01 4.42 2jndA12 THR 69 H -0.02 -0.06 -0.03 -0.55 8.28 7.62 2jndA12 THR 69 HA -0.27 0.22 0.77 -0.75 4.39 4.36 2jndA12 THR 69 HB -0.04 -0.13 -0.01 -0.04 4.32 4.11 2jndA12 THR 69 HG23 -1.18 0.02 -0.30 -0.04 1.22 -0.29 2jndA12 CYS 70 H -0.27 0.21 0.05 -0.55 8.50 7.94 2jndA12 CYS 70 HA -0.09 0.35 0.79 -0.75 4.58 4.88 2jndA12 CYS 70 HB2 -0.09 -0.02 -0.00 -0.04 2.97 2.82 2jndA12 CYS 70 HB3 -0.15 -0.04 0.14 -0.04 2.97 2.88 2jndA12 TRP 71 H 0.06 0.53 0.06 -0.55 7.97 8.07 2jndA12 TRP 71 HA -0.10 0.16 0.66 -0.75 4.62 4.58 2jndA12 TRP 71 HB2 -0.63 -0.09 0.04 -0.04 3.23 2.50 2jndA12 TRP 71 HB3 -0.58 0.07 -0.07 -0.04 3.23 2.62 2jndA12 TRP 71 HD1 -0.46 0.14 -0.22 -0.04 7.22 6.64 2jndA12 TRP 71 HE1 -0.24 -0.10 -0.14 -0.04 10.20 9.67 2jndA12 TRP 71 HE3 -0.12 0.05 -0.10 -0.04 7.59 7.37 2jndA12 TRP 71 HZ2 -0.08 -0.09 -0.17 -0.04 7.44 7.06 2jndA12 TRP 71 HZ3 -0.02 0.11 -0.30 -0.04 7.13 6.88 2jndA12 TRP 71 HH2 -0.05 -0.08 -0.23 -0.04 7.19 6.80 2jndA12 PRO 72 HA 0.18 -0.03 0.31 -0.51 4.44 4.39 2jndA12 PRO 72 HB2 0.15 0.09 0.04 -0.04 2.28 2.52 2jndA12 PRO 72 HB3 0.10 -0.03 0.08 -0.04 2.02 2.13 2jndA12 PRO 72 HG2 0.25 0.09 -0.02 -0.04 2.03 2.30 2jndA12 PRO 72 HG3 0.09 0.02 0.05 -0.04 2.03 2.16 2jndA12 PRO 72 HD2 0.27 0.07 0.17 -0.04 3.68 4.15 2jndA12 PRO 72 HD3 0.01 0.27 0.20 -0.04 3.65 4.08 2jndA12 GLN 73 H 0.17 0.01 0.11 -0.55 8.47 8.21 2jndA12 GLN 73 HA 0.21 0.13 0.36 -0.75 4.36 4.30 2jndA12 GLN 73 HB2 0.11 -0.11 0.19 -0.04 2.15 2.31 2jndA12 GLN 73 HB3 0.09 -0.02 0.04 -0.04 2.02 2.09 2jndA12 GLN 73 HG2 0.12 0.42 0.24 -0.04 2.40 3.13 2jndA12 GLN 73 HG3 0.08 -0.11 0.09 -0.04 2.39 2.41 2jndA12 GLN 73 HE21 -0.07 0.01 -0.02 -0.04 6.97 6.85 2jndA12 GLN 73 HE22 -0.07 -0.05 -0.02 -0.04 7.69 7.51 2jndA12 SER 74 H 0.09 1.11 0.36 -0.55 8.46 9.48 2jndA12 SER 74 HA 0.03 0.05 0.41 -0.75 4.49 4.22 2jndA12 SER 74 HB2 0.13 0.26 -0.23 -0.04 3.95 4.07 2jndA12 SER 74 HB3 -0.31 -0.05 -0.06 -0.04 3.93 3.47 2jndA12 ALA 75 H -0.15 0.26 0.22 -0.55 8.40 8.18 2jndA12 ALA 75 HA -0.11 0.01 0.64 -0.75 4.34 4.12 2jndA12 ALA 75 HB3 -0.01 0.02 -0.10 -0.04 1.41 1.28 2jndA12 PRO 76 HA -0.13 0.14 0.08 -0.51 4.44 4.01 2jndA12 PRO 76 HB2 -0.05 -0.06 0.01 -0.04 2.28 2.15 2jndA12 PRO 76 HB3 -0.07 0.13 0.26 -0.04 2.02 2.30 2jndA12 PRO 76 HG2 -0.03 -0.04 0.08 -0.04 2.03 1.99 2jndA12 PRO 76 HG3 -0.04 0.12 0.08 -0.04 2.03 2.15 2jndA12 PRO 76 HD2 -0.04 -0.01 0.16 -0.04 3.68 3.75 2jndA12 PRO 76 HD3 -0.09 0.44 0.22 -0.04 3.65 4.18 2jndA12 GLY 77 H -0.08 0.71 0.12 -0.55 8.43 8.63 2jndA12 GLY 77 HA2 -0.04 -0.05 0.31 -0.51 4.01 3.72 2jndA12 GLY 77 HA3 -0.03 0.07 0.49 -0.51 4.01 4.04 2jndA12 ALA 78 H -0.10 0.30 -0.08 -0.55 8.40 7.97 2jndA12 ALA 78 HA -0.00 0.13 0.84 -0.75 4.34 4.56 2jndA12 ALA 78 HB3 -0.05 0.01 0.09 -0.04 1.41 1.42 2jndA12 LEU 79 H 0.04 0.24 0.12 -0.55 8.37 8.22 2jndA12 LEU 79 HA 0.09 -0.02 0.51 -0.75 4.35 4.17 2jndA12 LEU 79 HB2 0.06 0.03 0.06 -0.04 1.64 1.75 2jndA12 LEU 79 HB3 0.11 0.03 0.16 -0.04 1.64 1.89 2jndA12 LEU 79 HG 0.14 -0.05 -0.18 -0.04 1.64 1.50 2jndA12 LEU 79 HD13 0.06 0.01 -0.05 -0.04 0.93 0.90 2jndA12 LEU 79 HD23 0.33 -0.02 -0.27 -0.04 0.89 0.89 2jndA12 VAL 80 H 0.19 0.56 0.19 -0.55 8.24 8.62 2jndA12 VAL 80 HA 0.22 0.13 0.90 -0.75 4.13 4.63 2jndA12 VAL 80 HB 0.59 0.16 0.27 -0.04 2.12 3.10 2jndA12 VAL 80 HG13 0.67 -0.00 -0.11 -0.04 0.97 1.49 2jndA12 VAL 80 HG23 0.27 -0.01 -0.12 -0.04 0.95 1.05 2jndA12 GLU 81 H 0.16 0.21 0.14 -0.55 8.60 8.57 2jndA12 GLU 81 HA 0.14 0.19 1.13 -0.75 4.29 4.99 2jndA12 GLU 81 HB2 -0.68 0.03 -0.06 -0.04 2.09 1.33 2jndA12 GLU 81 HB3 -0.06 -0.12 -0.06 -0.04 1.99 1.71 2jndA12 GLU 81 HG2 -0.03 0.03 -0.14 -0.04 2.34 2.15 2jndA12 GLU 81 HG3 -0.11 -0.02 -0.10 -0.04 2.34 2.08 2jndA12 ARG 82 H -0.04 0.86 0.41 -0.55 8.46 9.14 2jndA12 ARG 82 HA -0.08 0.10 0.49 -0.75 4.34 4.10 2jndA12 ARG 82 HB2 -0.20 0.03 0.10 -0.04 1.90 1.79 2jndA12 ARG 82 HB3 -0.14 0.02 -0.49 -0.04 1.80 1.14 2jndA12 ARG 82 HG2 -0.21 -0.17 -0.42 -0.04 1.67 0.83 2jndA12 ARG 82 HG3 -0.31 0.20 -0.28 -0.04 1.67 1.24 2jndA12 ARG 82 HD2 -2.20 -0.02 -0.24 -0.04 3.22 0.71 2jndA12 ARG 82 HD3 -0.99 -0.06 -0.21 -0.04 3.22 1.91 2jndA12 PRO 83 HA -0.05 0.03 0.55 -0.51 4.44 4.46 2jndA12 PRO 83 HB2 -0.11 0.04 -0.01 -0.04 2.28 2.16 2jndA12 PRO 83 HB3 -0.08 0.11 0.13 -0.04 2.02 2.14 2jndA12 PRO 83 HG2 -0.15 0.02 0.10 -0.04 2.03 1.96 2jndA12 PRO 83 HG3 -0.12 0.06 0.09 -0.04 2.03 2.02 2jndA12 PRO 83 HD2 -0.15 0.12 0.21 -0.04 3.68 3.83 2jndA12 PRO 83 HD3 -0.09 0.14 0.17 -0.04 3.65 3.83 2jndA12 CYS 84 H -0.00 0.06 0.13 -0.55 8.50 8.14 2jndA12 CYS 84 HA -0.03 0.13 0.34 -0.75 4.58 4.26 2jndA12 CYS 84 HB2 -0.01 0.06 -0.08 -0.04 2.97 2.90 2jndA12 CYS 84 HB3 0.07 -0.01 0.03 -0.04 2.97 3.02 2jndA12 PRO 85 HA -0.22 0.08 0.31 -0.51 4.44 4.10 2jndA12 PRO 85 HB2 -0.42 0.07 0.12 -0.04 2.28 2.01 2jndA12 PRO 85 HB3 -0.24 0.08 0.03 -0.04 2.02 1.84 2jndA12 PRO 85 HG2 -0.00 0.01 -0.04 -0.04 2.03 1.95 2jndA12 PRO 85 HG3 -0.08 -0.00 -0.11 -0.04 2.03 1.80 2jndA12 PRO 85 HD2 -0.03 0.02 0.08 -0.04 3.68 3.71 2jndA12 PRO 85 HD3 -0.14 0.20 0.09 -0.04 3.65 3.76 2jndA12 GLU 86 H -0.06 0.90 0.22 -0.55 8.60 9.11 2jndA12 GLU 86 HA 0.03 0.12 0.37 -0.75 4.29 4.06 2jndA12 GLU 86 HB2 0.01 0.03 -0.04 -0.04 2.09 2.06 2jndA12 GLU 86 HB3 0.07 -0.02 0.00 -0.04 1.99 2.00 2jndA12 GLU 86 HG2 -0.01 -0.14 -0.06 -0.04 2.34 2.09 2jndA12 GLU 86 HG3 0.01 0.08 -0.01 -0.04 2.34 2.37 2jndA12 TYR 87 H 0.00 0.14 -0.26 -0.55 8.29 7.63 2jndA12 TYR 87 HA -0.11 -0.09 0.54 -0.75 4.56 4.14 2jndA12 TYR 87 HB2 -0.18 0.05 0.10 -0.04 3.06 2.99 2jndA12 TYR 87 HB3 -0.14 0.07 0.10 -0.04 2.98 2.96 2jndA12 TYR 87 HD2 -0.08 0.02 -0.10 -0.04 7.15 6.94 2jndA12 TYR 87 HE2 -0.04 -0.02 -0.05 -0.04 6.85 6.69 2jndA12 PHE 88 H -0.00 0.36 0.22 -0.55 8.34 8.36 2jndA12 PHE 88 HA -0.02 0.25 0.80 -0.75 4.62 4.90 2jndA12 PHE 88 HB2 -0.05 0.04 0.02 -0.04 3.15 3.11 2jndA12 PHE 88 HB3 -0.04 -0.02 0.13 -0.04 3.06 3.09 2jndA12 PHE 88 HD2 -0.04 -0.04 0.01 -0.04 7.28 7.18 2jndA12 PHE 88 HE2 -0.04 -0.05 0.01 -0.04 7.38 7.26 2jndA12 PHE 88 HZ -0.05 0.22 0.09 -0.04 7.32 7.54 2jndA12 ASN 89 H -0.09 -0.07 -0.08 -0.55 8.53 7.75 2jndA12 ASN 89 HA 0.00 0.11 0.36 -0.75 4.76 4.48 2jndA12 ASN 89 HB2 0.01 -0.01 -0.45 -0.04 2.88 2.40 2jndA12 ASN 89 HB3 -0.02 -0.01 -0.14 -0.04 2.79 2.58 2jndA12 ASN 89 HD21 0.05 0.81 0.43 -0.04 7.03 8.27 2jndA12 ASN 89 HD22 0.01 -0.09 0.09 -0.04 7.74 7.71 2jndA12 GLY 90 H -0.19 0.03 0.09 -0.55 8.43 7.81 2jndA12 GLY 90 HA2 -0.43 -0.07 0.32 -0.51 4.01 3.32 2jndA12 GLY 90 HA3 -0.03 0.31 0.96 -0.51 4.01 4.75 2jndA12 ILE 91 H -0.43 0.08 0.04 -0.55 8.25 7.40 2jndA12 ILE 91 HA -0.24 0.23 0.71 -0.75 4.18 4.13 2jndA12 ILE 91 HB -0.13 0.02 0.17 -0.04 1.89 1.90 2jndA12 ILE 91 HG12 -0.03 0.05 -0.08 -0.04 1.49 1.39 2jndA12 ILE 91 HG13 -0.02 0.26 -0.43 -0.04 1.21 0.98 2jndA12 ILE 91 HG23 -0.04 0.01 0.05 -0.04 0.93 0.91 2jndA12 ILE 91 HD13 -0.07 0.00 -0.18 -0.04 0.88 0.59 2jndA12 LYS 92 H -2.04 0.13 -0.13 -0.55 8.42 5.82 2jndA12 LYS 92 HA -0.27 0.06 0.28 -0.75 4.32 3.63 2jndA12 LYS 92 HB2 -0.08 0.06 0.09 -0.04 1.87 1.90 2jndA12 LYS 92 HB3 -0.18 0.30 -0.03 -0.04 1.79 1.84 2jndA12 LYS 92 HG2 0.05 -0.11 -0.02 -0.04 1.46 1.33 2jndA12 LYS 92 HG3 0.07 0.11 -0.11 -0.04 1.46 1.50 2jndA12 LYS 92 HD2 -0.52 -0.30 -0.56 -0.04 1.69 0.27 2jndA12 LYS 92 HD3 -0.86 0.01 -0.02 -0.04 1.68 0.77 2jndA12 LYS 92 HE2 -0.69 -0.09 -0.14 -0.04 2.99 2.03 2jndA12 LYS 92 HE3 0.04 0.04 -0.37 -0.04 2.99 2.66 2jndA12 TYR 93 H -0.56 0.04 0.05 -0.55 8.29 7.27 2jndA12 TYR 93 HA 0.21 0.05 0.28 -0.75 4.56 4.35 2jndA12 TYR 93 HB2 0.03 0.12 0.14 -0.04 3.06 3.31 2jndA12 TYR 93 HB3 0.05 0.05 0.10 -0.04 2.98 3.14 2jndA12 TYR 93 HD2 -0.02 0.13 -0.17 -0.04 7.15 7.04 2jndA12 TYR 93 HE2 -0.06 0.11 -0.15 -0.04 6.85 6.71 2jndA12 ASN 94 H 0.12 -0.09 -0.40 -0.55 8.53 7.61 2jndA12 ASN 94 HA 0.07 0.15 0.58 -0.75 4.76 4.81 2jndA12 ASN 94 HB2 0.07 0.19 -0.30 -0.04 2.88 2.80 2jndA12 ASN 94 HB3 0.04 -0.07 0.08 -0.04 2.79 2.80 2jndA12 ASN 94 HD21 0.05 -0.00 0.02 -0.04 7.03 7.05 2jndA12 ASN 94 HD22 0.04 -0.04 0.01 -0.04 7.74 7.71 2jndA12 THR 95 H 0.04 0.18 0.09 -0.55 8.28 8.03 2jndA12 THR 95 HA 0.03 0.05 0.46 -0.75 4.39 4.16 2jndA12 THR 95 HB -0.03 0.03 0.12 -0.04 4.32 4.41 2jndA12 THR 95 HG23 0.06 -0.03 -0.09 -0.04 1.22 1.12 2jndA12 THR 96 H 0.03 0.13 0.13 -0.55 8.28 8.02 2jndA12 THR 96 HA 0.02 0.26 0.85 -0.75 4.39 4.76 2jndA12 THR 96 HB 0.03 -0.01 0.02 -0.04 4.32 4.32 2jndA12 THR 96 HG23 0.02 0.00 0.07 -0.04 1.22 1.27 2jndA12 ARG 97 H 0.05 -0.02 0.00 -0.55 8.46 7.94 2jndA12 ARG 97 HA 0.08 0.22 0.86 -0.75 4.34 4.75 2jndA12 ARG 97 HB2 0.17 -0.02 0.02 -0.04 1.90 2.03 2jndA12 ARG 97 HB3 0.31 -0.07 0.14 -0.04 1.80 2.14 2jndA12 ARG 97 HG2 0.08 -0.17 -0.04 -0.04 1.67 1.49 2jndA12 ARG 97 HG3 0.14 0.31 0.18 -0.04 1.67 2.26 2jndA12 ARG 97 HD2 0.06 -0.03 0.05 -0.04 3.22 3.25 2jndA12 ARG 97 HD3 0.05 0.09 -0.11 -0.04 3.22 3.21 2jndA12 ASN 98 H 0.31 0.21 0.15 -0.55 8.53 8.65 2jndA12 ASN 98 HA 0.02 0.05 0.63 -0.75 4.76 4.71 2jndA12 ASN 98 HB2 -0.03 -0.01 -0.30 -0.04 2.88 2.50 2jndA12 ASN 98 HB3 -0.39 0.01 -0.22 -0.04 2.79 2.15 2jndA12 ASN 98 HD21 -0.21 -0.02 -0.23 -0.04 7.03 6.53 2jndA12 ASN 98 HD22 -0.09 0.04 -0.19 -0.04 7.74 7.46 2jndA12 ALA 99 H -0.05 0.97 0.31 -0.55 8.40 9.09 2jndA12 ALA 99 HA 0.18 0.37 0.86 -0.75 4.34 5.00 2jndA12 ALA 99 HB3 0.21 -0.04 -0.05 -0.04 1.41 1.48 2jndA12 TYR 100 H 0.33 0.28 0.16 -0.55 8.29 8.51 2jndA12 TYR 100 HA 0.17 0.17 0.89 -0.75 4.56 5.04 2jndA12 TYR 100 HB2 0.07 -0.06 0.18 -0.04 3.06 3.21 2jndA12 TYR 100 HB3 0.07 0.01 -0.08 -0.04 2.98 2.94 2jndA12 TYR 100 HD2 0.17 0.08 -0.02 -0.04 7.15 7.33 2jndA12 TYR 100 HE2 0.07 0.04 -0.07 -0.04 6.85 6.85 2jndA12 ARG 101 H 0.15 0.75 0.01 -0.55 8.46 8.82 2jndA12 ARG 101 HA -0.07 0.10 0.98 -0.75 4.34 4.59 2jndA12 ARG 101 HB2 -0.79 -0.07 -0.12 -0.04 1.90 0.88 2jndA12 ARG 101 HB3 -1.15 0.11 0.17 -0.04 1.80 0.89 2jndA12 ARG 101 HG2 -0.34 -0.09 -0.11 -0.04 1.67 1.10 2jndA12 ARG 101 HG3 -0.29 0.04 0.01 -0.04 1.67 1.40 2jndA12 ARG 101 HD2 -0.48 0.05 -0.10 -0.04 3.22 2.65 2jndA12 ARG 101 HD3 -1.78 -0.02 -0.10 -0.04 3.22 1.27 2jndA12 GLU 102 H 0.04 0.17 0.07 -0.55 8.60 8.34 2jndA12 GLU 102 HA 0.05 0.25 0.90 -0.75 4.29 4.75 2jndA12 GLU 102 HB2 0.04 -0.04 -0.04 -0.04 2.09 2.02 2jndA12 GLU 102 HB3 0.00 -0.03 -0.03 -0.04 1.99 1.89 2jndA12 GLU 102 HG2 -0.03 0.06 -0.40 -0.04 2.34 1.94 2jndA12 GLU 102 HG3 0.02 -0.04 -0.82 -0.04 2.34 1.46 2jndA12 CYS 103 H -0.16 0.76 0.33 -0.55 8.50 8.89 2jndA12 CYS 103 HA -0.40 0.00 0.61 -0.75 4.58 4.04 2jndA12 CYS 103 HB2 -0.35 0.14 0.23 -0.04 2.97 2.95 2jndA12 CYS 103 HB3 -0.38 -0.01 -0.36 -0.04 2.97 2.18 2jndA12 LEU 104 H -0.15 0.47 0.18 -0.55 8.37 8.32 2jndA12 LEU 104 HA -0.06 0.06 0.39 -0.75 4.35 3.98 2jndA12 LEU 104 HB2 -0.07 -0.09 -0.06 -0.04 1.64 1.38 2jndA12 LEU 104 HB3 -0.05 -0.08 0.02 -0.04 1.64 1.49 2jndA12 LEU 104 HG -0.03 0.03 -0.44 -0.04 1.64 1.16 2jndA12 LEU 104 HD13 -0.02 0.03 -0.09 -0.04 0.93 0.81 2jndA12 LEU 104 HD23 -0.02 -0.01 -0.00 -0.04 0.89 0.81 2jndA12 GLU 105 H -0.04 0.16 0.19 -0.55 8.60 8.37 2jndA12 GLU 105 HA -0.05 0.10 0.40 -0.75 4.29 3.98 2jndA12 GLU 105 HB2 -0.03 -0.05 0.14 -0.04 2.09 2.11 2jndA12 GLU 105 HB3 -0.02 0.08 0.01 -0.04 1.99 2.02 2jndA12 GLU 105 HG2 -0.03 0.02 0.04 -0.04 2.34 2.34 2jndA12 GLU 105 HG3 -0.03 -0.02 0.09 -0.04 2.34 2.35 2jndA12 ASN 106 H -0.04 0.00 -0.15 -0.55 8.53 7.80 2jndA12 ASN 106 HA -0.02 0.10 0.37 -0.75 4.76 4.45 2jndA12 ASN 106 HB2 -0.03 -0.08 -0.04 -0.04 2.88 2.69 2jndA12 ASN 106 HB3 -0.02 0.08 0.02 -0.04 2.79 2.82 2jndA12 ASN 106 HD21 -0.02 -0.03 0.00 -0.04 7.03 6.94 2jndA12 ASN 106 HD22 -0.02 0.02 0.01 -0.04 7.74 7.71 2jndA12 GLY 107 H -0.06 0.09 -0.75 -0.55 8.43 7.16 2jndA12 GLY 107 HA2 -0.07 0.15 0.27 -0.51 4.01 3.85 2jndA12 GLY 107 HA3 -0.01 0.31 0.70 -0.51 4.01 4.50 2jndA12 THR 108 H -0.11 0.13 0.05 -0.55 8.28 7.80 2jndA12 THR 108 HA -0.08 0.20 0.53 -0.75 4.39 4.29 2jndA12 THR 108 HB -0.06 -0.08 0.14 -0.04 4.32 4.28 2jndA12 THR 108 HG23 -0.17 0.02 -0.32 -0.04 1.22 0.71 2jndA12 TRP 109 H 0.10 0.19 0.11 -0.55 7.97 7.82 2jndA12 TRP 109 HA -0.12 0.12 0.79 -0.75 4.62 4.65 2jndA12 TRP 109 HB2 -0.11 -0.01 0.04 -0.04 3.23 3.11 2jndA12 TRP 109 HB3 -0.23 0.13 -0.10 -0.04 3.23 2.99 2jndA12 TRP 109 HD1 0.01 -0.02 -0.04 -0.04 7.22 7.13 2jndA12 TRP 109 HE1 0.10 0.14 -0.12 -0.04 10.20 10.28 2jndA12 TRP 109 HE3 -0.40 -0.13 -0.20 -0.04 7.59 6.82 2jndA12 TRP 109 HZ2 0.18 0.29 -0.28 -0.04 7.44 7.59 2jndA12 TRP 109 HZ3 -0.34 0.36 0.02 -0.04 7.13 7.12 2jndA12 TRP 109 HH2 0.14 0.03 -0.07 -0.04 7.19 7.24 2jndA12 ALA 110 H 0.22 0.21 0.03 -0.55 8.40 8.32 2jndA12 ALA 110 HA 0.02 -0.03 0.54 -0.75 4.34 4.12 2jndA12 ALA 110 HB3 -0.01 0.06 0.13 -0.04 1.41 1.56 2jndA12 SER 111 H 0.00 0.09 0.20 -0.55 8.46 8.20 2jndA12 SER 111 HA 0.00 0.09 0.37 -0.75 4.49 4.19 2jndA12 SER 111 HB2 0.00 0.02 -0.00 -0.04 3.95 3.93 2jndA12 SER 111 HB3 0.00 0.04 0.12 -0.04 3.93 4.05 2jndA12 ARG 112 H -0.02 0.02 -0.02 -0.55 8.46 7.88 2jndA12 ARG 112 HA -0.04 0.12 0.73 -0.75 4.34 4.40 2jndA12 ARG 112 HB2 -0.05 -0.02 0.07 -0.04 1.90 1.85 2jndA12 ARG 112 HB3 -0.07 0.04 0.02 -0.04 1.80 1.75 2jndA12 ARG 112 HG2 -0.01 -0.10 0.00 -0.04 1.67 1.52 2jndA12 ARG 112 HG3 -0.01 0.02 0.02 -0.04 1.67 1.65 2jndA12 ARG 112 HD2 0.03 0.05 -0.05 -0.04 3.22 3.21 2jndA12 ARG 112 HD3 0.02 0.01 -0.03 -0.04 3.22 3.17 2jndA12 VAL 113 H -0.36 0.14 0.18 -0.55 8.24 7.66 2jndA12 VAL 113 HA -0.18 0.27 0.92 -0.75 4.13 4.39 2jndA12 VAL 113 HB -0.49 -0.08 -0.05 -0.04 2.12 1.45 2jndA12 VAL 113 HG13 0.05 0.00 -0.26 -0.04 0.97 0.73 2jndA12 VAL 113 HG23 0.04 0.05 -0.13 -0.04 0.95 0.87 2jndA12 ASN 114 H -0.05 0.65 0.24 -0.55 8.53 8.82 2jndA12 ASN 114 HA -0.12 0.07 0.60 -0.75 4.76 4.55 2jndA12 ASN 114 HB2 0.21 0.13 0.36 -0.04 2.88 3.53 2jndA12 ASN 114 HB3 0.35 0.02 0.29 -0.04 2.79 3.41 2jndA12 ASN 114 HD21 0.03 0.07 0.08 -0.04 7.03 7.17 2jndA12 ASN 114 HD22 -0.02 0.01 0.01 -0.04 7.74 7.70 2jndA12 TYR 115 H -0.56 0.59 0.19 -0.55 8.29 7.96 2jndA12 TYR 115 HA -0.30 0.27 0.88 -0.75 4.56 4.65 2jndA12 TYR 115 HB2 -0.05 0.01 0.12 -0.04 3.06 3.10 2jndA12 TYR 115 HB3 0.01 0.00 -0.08 -0.04 2.98 2.86 2jndA12 TYR 115 HD2 0.02 -0.01 -0.20 -0.04 7.15 6.92 2jndA12 TYR 115 HE2 0.03 0.01 0.02 -0.04 6.85 6.86 2jndA12 SER 116 H -0.09 0.12 0.04 -0.55 8.46 7.97 2jndA12 SER 116 HA 0.10 0.11 0.37 -0.75 4.49 4.32 2jndA12 SER 116 HB2 0.04 -0.04 0.12 -0.04 3.95 4.03 2jndA12 SER 116 HB3 0.09 0.06 -0.02 -0.04 3.93 4.01 2jndA12 HIS 117 H -0.73 0.03 -0.75 -0.55 8.41 6.41 2jndA12 HIS 117 HA 0.07 0.21 0.69 -0.75 4.63 4.84 2jndA12 HIS 117 HB2 0.08 -0.03 0.16 -0.04 3.26 3.42 2jndA12 HIS 117 HB3 0.07 0.03 0.03 -0.04 3.20 3.29 2jndA12 HIS 117 HD2 0.14 -0.23 0.05 -0.04 6.97 6.89 2jndA12 HIS 117 HE1 0.12 -0.09 -0.01 -0.04 7.75 7.73 2jndA12 CYS 118 H -0.01 0.52 -0.30 -0.55 8.50 8.17 2jndA12 CYS 118 HA 0.06 -0.00 0.43 -0.75 4.58 4.32 2jndA12 CYS 118 HB2 0.01 0.07 0.15 -0.04 2.97 3.16 2jndA12 CYS 118 HB3 -0.01 0.01 0.18 -0.04 2.97 3.11 2jndA12 GLU 119 H 0.08 0.60 0.32 -0.55 8.60 9.05 2jndA12 GLU 119 HA 0.02 0.17 0.71 -0.75 4.29 4.44 2jndA12 GLU 119 HB2 0.03 0.02 -0.03 -0.04 2.09 2.07 2jndA12 GLU 119 HB3 0.05 -0.01 -0.04 -0.04 1.99 1.95 2jndA12 GLU 119 HG2 0.09 0.26 0.16 -0.04 2.34 2.81 2jndA12 GLU 119 HG3 0.05 -0.07 0.01 -0.04 2.34 2.29 2jndA12 PRO 120 HA -0.03 0.01 0.62 -0.51 4.44 4.53 2jndA12 PRO 120 HB2 -0.06 -0.05 0.22 -0.04 2.28 2.35 2jndA12 PRO 120 HB3 -0.06 0.14 0.22 -0.04 2.02 2.28 2jndA12 PRO 120 HG2 -0.01 0.02 0.17 -0.04 2.03 2.18 2jndA12 PRO 120 HG3 -0.02 0.07 0.14 -0.04 2.03 2.18 2jndA12 PRO 120 HD2 0.01 0.14 0.17 -0.04 3.68 3.96 2jndA12 PRO 120 HD3 0.00 0.19 0.26 -0.04 3.65 4.06 2jndA12 ILE 121 H -0.01 0.18 0.09 -0.55 8.25 7.96 2jndA12 ILE 121 HA 0.02 0.14 0.44 -0.75 4.18 4.04 2jndA12 ILE 121 HB 0.05 -0.08 0.18 -0.04 1.89 2.00 2jndA12 ILE 121 HG12 0.06 -0.07 -0.06 -0.04 1.49 1.37 2jndA12 ILE 121 HG13 0.12 0.11 -0.08 -0.04 1.21 1.32 2jndA12 ILE 121 HG23 0.03 0.00 -0.10 -0.04 0.93 0.83 2jndA12 ILE 121 HD13 -0.07 -0.07 -0.27 -0.04 0.88 0.43 2jndA12 LEU 122 H 0.04 0.17 0.03 -0.55 8.37 8.07 2jndA12 LEU 122 HA 0.02 0.09 0.16 -0.75 4.35 3.87 2jndA12 LEU 122 HB2 0.04 0.02 0.09 -0.04 1.64 1.75 2jndA12 LEU 122 HB3 0.04 0.01 0.05 -0.04 1.64 1.70 2jndA12 LEU 122 HG 0.02 0.01 0.03 -0.04 1.64 1.66 2jndA12 LEU 122 HD13 0.02 0.01 0.02 -0.04 0.93 0.94 2jndA12 LEU 122 HD23 0.02 0.01 0.03 -0.04 0.89 0.91