============================================================================= 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 10 0.840 5.034 22.790 -1.755 -99.200 -91.000 TYR 25 0.840 -11.148 18.583 1.327 -99.200 -91.000 TYR 26 0.840 -13.383 17.909 -8.956 -99.200 -91.000 TYR 37 0.840 -7.852 27.258 -8.475 -99.200 -91.000 HIS 39 0.900 -12.289 25.820 -11.612 -99.200 -91.000 TYR 41 0.840 -5.354 22.794 -15.363 -99.200 -91.000 TYR 44 0.840 -0.241 27.028 -22.992 -99.200 -91.000 PHE 47 1.000 2.545 23.738 -18.227 -99.200 -91.000 PHE 49 1.000 -0.342 17.574 -15.118 -99.200 -91.000 TYR 55 0.840 -5.989 15.815 -16.848 -99.200 -91.000 PHE 58 1.000 -6.545 20.952 -2.411 -99.200 -91.000 TYR 66 0.840 -9.944 25.451 3.839 -99.200 -91.000 TYR 84 0.840 0.420 15.048 -7.809 -99.200 -91.000 HIS 90 0.900 1.082 32.201 -10.818 -99.200 -91.000 PHE 98 1.000 -0.154 28.316 -12.566 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1rckA9 SER 2 H 0.07 0.19 0.01 -0.55 8.46 8.18 1rckA9 SER 2 HA 0.09 -0.19 0.22 -0.75 4.49 3.85 1rckA9 SER 2 HB2 0.06 0.01 0.07 -0.04 3.95 4.05 1rckA9 SER 2 HB3 0.05 0.06 0.12 -0.04 3.93 4.11 1rckA9 ALA 3 H 0.10 0.01 -0.06 -0.55 8.40 7.91 1rckA9 ALA 3 HA 0.07 -0.11 0.31 -0.75 4.34 3.86 1rckA9 ALA 3 HB3 0.04 0.03 0.20 -0.04 1.41 1.64 1rckA9 THR 4 H 0.12 0.29 0.01 -0.55 8.28 8.16 1rckA9 THR 4 HA 0.12 0.22 0.75 -0.75 4.39 4.72 1rckA9 THR 4 HB 0.26 -0.00 0.00 -0.04 4.32 4.54 1rckA9 THR 4 HG23 0.23 0.02 -0.09 -0.04 1.22 1.33 1rckA9 THR 5 H 0.05 0.29 0.04 -0.55 8.28 8.10 1rckA9 THR 5 HA -0.06 0.14 0.77 -0.75 4.39 4.48 1rckA9 THR 5 HB 0.02 0.02 0.05 -0.04 4.32 4.36 1rckA9 THR 5 HG23 -0.01 0.02 -0.18 -0.04 1.22 1.02 1rckA9 CYS 6 H -0.13 0.60 -0.07 -0.55 8.50 8.35 1rckA9 CYS 6 HA 0.04 0.11 0.52 -0.75 4.58 4.49 1rckA9 CYS 6 HB2 -0.10 0.16 0.09 -0.04 2.97 3.07 1rckA9 CYS 6 HB3 0.02 -0.08 0.04 -0.04 2.97 2.91 1rckA9 GLY 7 H 0.01 0.39 -0.11 -0.55 8.43 8.17 1rckA9 GLY 7 HA2 0.00 0.10 0.28 -0.51 4.01 3.89 1rckA9 GLY 7 HA3 -0.00 0.05 0.40 -0.51 4.01 3.95 1rckA9 SER 8 H -0.04 0.23 0.21 -0.55 8.46 8.31 1rckA9 SER 8 HA -0.04 0.18 0.71 -0.75 4.49 4.59 1rckA9 SER 8 HB2 -0.02 0.06 -0.04 -0.04 3.95 3.90 1rckA9 SER 8 HB3 -0.04 -0.04 0.10 -0.04 3.93 3.91 1rckA9 THR 9 H -0.10 0.11 0.11 -0.55 8.28 7.86 1rckA9 THR 9 HA -0.16 0.05 0.42 -0.75 4.39 3.95 1rckA9 THR 9 HB -0.25 0.02 0.20 -0.04 4.32 4.24 1rckA9 THR 9 HG23 -0.44 0.00 -0.11 -0.04 1.22 0.63 1rckA9 ASN 10 H -0.16 0.19 0.27 -0.55 8.53 8.29 1rckA9 ASN 10 HA -0.15 0.02 0.60 -0.75 4.76 4.48 1rckA9 ASN 10 HB2 -0.06 0.13 0.05 -0.04 2.88 2.95 1rckA9 ASN 10 HB3 -0.05 -0.02 0.13 -0.04 2.79 2.82 1rckA9 ASN 10 HD21 0.02 -0.04 -0.52 -0.04 7.03 6.44 1rckA9 ASN 10 HD22 0.02 -0.06 -0.27 -0.04 7.74 7.40 1rckA9 TYR 11 H -0.01 0.49 0.24 -0.55 8.29 8.46 1rckA9 TYR 11 HA 0.01 0.09 0.79 -0.75 4.56 4.69 1rckA9 TYR 11 HB2 0.02 0.11 0.18 -0.04 3.06 3.32 1rckA9 TYR 11 HB3 0.01 -0.10 0.06 -0.04 2.98 2.91 1rckA9 TYR 11 HD2 0.01 0.01 -0.01 -0.04 7.15 7.12 1rckA9 TYR 11 HE2 0.00 -0.07 -0.24 -0.04 6.85 6.51 1rckA9 SER 12 H 0.13 0.16 0.18 -0.55 8.46 8.38 1rckA9 SER 12 HA 0.06 0.18 0.57 -0.75 4.49 4.55 1rckA9 SER 12 HB2 0.03 0.02 0.17 -0.04 3.95 4.14 1rckA9 SER 12 HB3 0.05 0.20 0.12 -0.04 3.93 4.26 1rckA9 ALA 13 H 0.04 0.33 0.18 -0.55 8.40 8.40 1rckA9 ALA 13 HA 0.05 -0.00 0.50 -0.75 4.34 4.13 1rckA9 ALA 13 HB3 0.04 0.09 0.01 -0.04 1.41 1.50 1rckA9 SER 14 H 0.02 -0.04 -0.49 -0.55 8.46 7.41 1rckA9 SER 14 HA -0.01 0.21 0.57 -0.75 4.49 4.50 1rckA9 SER 14 HB2 0.01 0.06 0.04 -0.04 3.95 4.02 1rckA9 SER 14 HB3 0.01 -0.03 0.05 -0.04 3.93 3.91 1rckA9 GLN 15 H 0.00 0.06 -0.10 -0.55 8.47 7.89 1rckA9 GLN 15 HA -0.06 0.11 0.46 -0.75 4.36 4.11 1rckA9 GLN 15 HB2 0.02 -0.02 0.20 -0.04 2.15 2.31 1rckA9 GLN 15 HB3 -0.16 0.06 0.01 -0.04 2.02 1.89 1rckA9 GLN 15 HG2 -0.03 0.08 0.11 -0.04 2.40 2.52 1rckA9 GLN 15 HG3 -0.06 -0.00 0.10 -0.04 2.39 2.39 1rckA9 GLN 15 HE21 0.10 0.04 0.11 -0.04 6.97 7.18 1rckA9 GLN 15 HE22 0.05 0.07 0.05 -0.04 7.69 7.82 1rckA9 VAL 16 H -0.04 0.33 -0.29 -0.55 8.24 7.69 1rckA9 VAL 16 HA -0.24 0.05 0.34 -0.75 4.13 3.52 1rckA9 VAL 16 HB -0.01 0.02 0.10 -0.04 2.12 2.19 1rckA9 VAL 16 HG13 -0.14 0.03 -0.14 -0.04 0.97 0.68 1rckA9 VAL 16 HG23 0.06 -0.02 -0.04 -0.04 0.95 0.90 1rckA9 ARG 17 H -0.07 0.28 -0.32 -0.55 8.46 7.80 1rckA9 ARG 17 HA -0.10 0.06 0.38 -0.75 4.34 3.92 1rckA9 ARG 17 HB2 -0.03 0.09 0.24 -0.04 1.90 2.16 1rckA9 ARG 17 HB3 -0.05 0.03 -0.01 -0.04 1.80 1.73 1rckA9 ARG 17 HG2 -0.02 0.01 0.04 -0.04 1.67 1.66 1rckA9 ARG 17 HG3 -0.04 0.00 0.07 -0.04 1.67 1.67 1rckA9 ARG 17 HD2 -0.01 -0.09 -0.02 -0.04 3.22 3.06 1rckA9 ARG 17 HD3 0.01 0.07 0.07 -0.04 3.22 3.33 1rckA9 ALA 18 H -0.09 0.40 -0.28 -0.55 8.40 7.88 1rckA9 ALA 18 HA -0.09 0.09 0.42 -0.75 4.34 4.01 1rckA9 ALA 18 HB3 -0.05 0.01 0.08 -0.04 1.41 1.41 1rckA9 ALA 19 H -0.12 0.59 -0.05 -0.55 8.40 8.27 1rckA9 ALA 19 HA -0.02 -0.00 0.36 -0.75 4.34 3.93 1rckA9 ALA 19 HB3 -0.04 0.01 0.08 -0.04 1.41 1.41 1rckA9 ALA 20 H -0.25 0.47 -0.31 -0.55 8.40 7.76 1rckA9 ALA 20 HA -0.32 0.05 0.57 -0.75 4.34 3.89 1rckA9 ALA 20 HB3 -0.28 0.02 0.00 -0.04 1.41 1.11 1rckA9 ASN 21 H -0.19 0.52 -0.10 -0.55 8.53 8.21 1rckA9 ASN 21 HA -0.15 0.06 0.47 -0.75 4.76 4.39 1rckA9 ASN 21 HB2 -0.11 0.03 0.17 -0.04 2.88 2.93 1rckA9 ASN 21 HB3 -0.14 0.07 0.17 -0.04 2.79 2.84 1rckA9 ASN 21 HD21 -0.12 0.03 -0.13 -0.04 7.03 6.76 1rckA9 ASN 21 HD22 -0.08 -0.02 -0.02 -0.04 7.74 7.58 1rckA9 ALA 22 H -0.37 0.18 -0.70 -0.55 8.40 6.96 1rckA9 ALA 22 HA -0.68 0.09 0.52 -0.75 4.34 3.51 1rckA9 ALA 22 HB3 -0.49 0.03 0.06 -0.04 1.41 0.97 1rckA9 ALA 23 H -0.95 0.54 0.08 -0.55 8.40 7.53 1rckA9 ALA 23 HA -0.72 0.01 0.38 -0.75 4.34 3.25 1rckA9 ALA 23 HB3 -0.65 0.03 0.07 -0.04 1.41 0.81 1rckA9 CYS 24 H -0.29 0.53 -0.32 -0.55 8.50 7.87 1rckA9 CYS 24 HA -0.00 0.08 0.31 -0.75 4.58 4.21 1rckA9 CYS 24 HB2 -0.08 -0.00 0.08 -0.04 2.97 2.93 1rckA9 CYS 24 HB3 -0.15 0.01 0.13 -0.04 2.97 2.92 1rckA9 GLN 25 H -0.24 0.35 -0.22 -0.55 8.47 7.80 1rckA9 GLN 25 HA -0.04 0.00 0.38 -0.75 4.36 3.94 1rckA9 GLN 25 HB2 -0.14 0.08 0.21 -0.04 2.15 2.26 1rckA9 GLN 25 HB3 -0.35 0.06 0.23 -0.04 2.02 1.93 1rckA9 GLN 25 HG2 0.09 -0.00 -0.19 -0.04 2.40 2.26 1rckA9 GLN 25 HG3 -0.00 -0.04 0.06 -0.04 2.39 2.36 1rckA9 GLN 25 HE21 0.08 0.01 -0.04 -0.04 6.97 6.98 1rckA9 GLN 25 HE22 0.06 -0.04 -0.02 -0.04 7.69 7.65 1rckA9 TYR 26 H -0.22 0.63 -0.16 -0.55 8.29 7.99 1rckA9 TYR 26 HA 0.00 0.00 0.35 -0.75 4.56 4.16 1rckA9 TYR 26 HB2 -0.00 0.06 0.13 -0.04 3.06 3.21 1rckA9 TYR 26 HB3 0.04 0.06 0.03 -0.04 2.98 3.06 1rckA9 TYR 26 HD2 0.04 -0.02 -0.13 -0.04 7.15 7.00 1rckA9 TYR 26 HE2 0.10 -0.04 -0.10 -0.04 6.85 6.77 1rckA9 TYR 27 H 0.21 0.58 -0.04 -0.55 8.29 8.48 1rckA9 TYR 27 HA 0.08 0.03 0.41 -0.75 4.56 4.32 1rckA9 TYR 27 HB2 0.06 0.00 0.11 -0.04 3.06 3.19 1rckA9 TYR 27 HB3 0.01 0.10 0.07 -0.04 2.98 3.11 1rckA9 TYR 27 HD2 0.07 0.09 -0.12 -0.04 7.15 7.14 1rckA9 TYR 27 HE2 0.08 -0.04 -0.16 -0.04 6.85 6.69 1rckA9 GLN 28 H 0.07 0.48 -0.22 -0.55 8.47 8.25 1rckA9 GLN 28 HA -0.10 0.07 0.64 -0.75 4.36 4.22 1rckA9 GLN 28 HB2 -0.00 0.06 0.15 -0.04 2.15 2.32 1rckA9 GLN 28 HB3 -0.02 -0.10 0.03 -0.04 2.02 1.89 1rckA9 GLN 28 HG2 -0.03 -0.04 0.09 -0.04 2.40 2.38 1rckA9 GLN 28 HG3 0.03 0.11 0.09 -0.04 2.39 2.58 1rckA9 GLN 28 HE21 -0.02 -0.01 0.11 -0.04 6.97 7.01 1rckA9 GLN 28 HE22 -0.01 -0.17 0.03 -0.04 7.69 7.49 1rckA9 ASN 29 H 0.04 0.55 0.02 -0.55 8.53 8.59 1rckA9 ASN 29 HA 0.00 -0.01 0.41 -0.75 4.76 4.41 1rckA9 ASN 29 HB2 0.03 -0.05 0.15 -0.04 2.88 2.97 1rckA9 ASN 29 HB3 0.07 0.07 0.06 -0.04 2.79 2.95 1rckA9 ASN 29 HD21 0.01 0.00 0.08 -0.04 7.03 7.08 1rckA9 ASN 29 HD22 0.01 -0.07 0.05 -0.04 7.74 7.69 1rckA9 ASP 30 H 0.01 0.14 -0.86 -0.55 8.40 7.14 1rckA9 ASP 30 HA 0.00 0.03 0.25 -0.75 4.63 4.16 1rckA9 ASP 30 HB2 -0.02 0.04 -0.12 -0.04 2.71 2.56 1rckA9 ASP 30 HB3 -0.01 0.12 0.18 -0.04 2.70 2.94 1rckA9 ASP 31 H 0.07 0.51 0.08 -0.55 8.40 8.50 1rckA9 ASP 31 HA -0.03 0.05 0.61 -0.75 4.63 4.50 1rckA9 ASP 31 HB2 -0.00 -0.07 0.06 -0.04 2.71 2.66 1rckA9 ASP 31 HB3 -0.18 -0.07 -0.06 -0.04 2.70 2.35 1rckA9 THR 32 H -0.04 0.18 -0.02 -0.55 8.28 7.85 1rckA9 THR 32 HA 0.07 0.23 0.75 -0.75 4.39 4.68 1rckA9 THR 32 HB 0.01 0.02 -0.05 -0.04 4.32 4.27 1rckA9 THR 32 HG23 0.07 0.03 -0.13 -0.04 1.22 1.15 1rckA9 ALA 33 H -0.01 0.27 -0.07 -0.55 8.40 8.04 1rckA9 ALA 33 HA -0.37 -0.01 0.33 -0.75 4.34 3.54 1rckA9 ALA 33 HB3 -0.19 0.01 0.01 -0.04 1.41 1.20 1rckA9 GLY 34 H -0.19 0.12 0.19 -0.55 8.43 8.00 1rckA9 GLY 34 HA2 -0.03 0.01 0.30 -0.51 4.01 3.78 1rckA9 GLY 34 HA3 0.02 0.04 0.33 -0.51 4.01 3.88 1rckA9 SER 35 H -0.03 0.04 0.19 -0.55 8.46 8.11 1rckA9 SER 35 HA 0.03 -0.05 0.78 -0.75 4.49 4.50 1rckA9 SER 35 HB2 0.01 -0.05 0.16 -0.04 3.95 4.03 1rckA9 SER 35 HB3 -0.00 -0.05 0.07 -0.04 3.93 3.91 1rckA9 SER 36 H -0.18 -0.01 0.14 -0.55 8.46 7.87 1rckA9 SER 36 HA -0.15 0.19 0.54 -0.75 4.49 4.32 1rckA9 SER 36 HB2 -0.63 -0.16 0.05 -0.04 3.95 3.16 1rckA9 SER 36 HB3 -0.30 0.05 0.02 -0.04 3.93 3.66 1rckA9 THR 37 H -0.91 0.06 0.15 -0.55 8.28 7.03 1rckA9 THR 37 HA -0.28 0.15 0.40 -0.75 4.39 3.91 1rckA9 THR 37 HB -0.27 0.14 -0.09 -0.04 4.32 4.06 1rckA9 THR 37 HG23 -0.55 -0.01 -0.10 -0.04 1.22 0.52 1rckA9 TYR 38 H -0.29 -0.04 0.18 -0.55 8.29 7.59 1rckA9 TYR 38 HA -0.11 0.11 0.66 -0.75 4.56 4.48 1rckA9 TYR 38 HB2 -0.08 -0.02 0.02 -0.04 3.06 2.93 1rckA9 TYR 38 HB3 -0.02 0.20 -0.06 -0.04 2.98 3.06 1rckA9 TYR 38 HD2 -0.15 0.10 -0.13 -0.04 7.15 6.93 1rckA9 TYR 38 HE2 0.04 0.07 -0.12 -0.04 6.85 6.81 1rckA9 PRO 39 HA 0.18 0.18 0.51 -0.51 4.44 4.81 1rckA9 PRO 39 HB2 -0.13 0.04 0.01 -0.04 2.28 2.16 1rckA9 PRO 39 HB3 0.25 0.02 0.18 -0.04 2.02 2.43 1rckA9 PRO 39 HG2 0.30 0.08 0.17 -0.04 2.03 2.54 1rckA9 PRO 39 HG3 0.31 0.01 0.14 -0.04 2.03 2.44 1rckA9 PRO 39 HD2 0.15 -0.01 0.38 -0.04 3.68 4.16 1rckA9 PRO 39 HD3 0.29 0.06 0.27 -0.04 3.65 4.23 1rckA9 HIS 40 H 0.23 0.19 0.32 -0.55 8.41 8.61 1rckA9 HIS 40 HA 0.27 0.13 0.56 -0.75 4.63 4.83 1rckA9 HIS 40 HB2 0.16 -0.08 0.20 -0.04 3.26 3.51 1rckA9 HIS 40 HB3 0.15 0.10 -0.12 -0.04 3.20 3.29 1rckA9 HIS 40 HD2 0.26 -0.25 0.01 -0.04 6.97 6.95 1rckA9 HIS 40 HE1 0.12 -0.08 0.00 -0.04 7.75 7.75 1rckA9 THR 41 H 0.17 0.12 0.17 -0.55 8.28 8.18 1rckA9 THR 41 HA 0.14 0.26 0.51 -0.75 4.39 4.54 1rckA9 THR 41 HB -0.02 -0.02 0.10 -0.04 4.32 4.34 1rckA9 THR 41 HG23 0.07 0.00 -0.03 -0.04 1.22 1.22 1rckA9 TYR 42 H 0.19 0.46 0.12 -0.55 8.29 8.51 1rckA9 TYR 42 HA -0.03 0.11 0.74 -0.75 4.56 4.63 1rckA9 TYR 42 HB2 -0.00 0.02 -0.18 -0.04 3.06 2.85 1rckA9 TYR 42 HB3 0.10 -0.07 -0.19 -0.04 2.98 2.78 1rckA9 TYR 42 HD2 0.01 0.01 -0.11 -0.04 7.15 7.03 1rckA9 TYR 42 HE2 -0.08 0.01 -0.15 -0.04 6.85 6.60 1rckA9 ASN 43 H -0.21 0.21 -0.10 -0.55 8.53 7.89 1rckA9 ASN 43 HA -0.16 0.09 0.51 -0.75 4.76 4.45 1rckA9 ASN 43 HB2 0.04 0.06 -0.02 -0.04 2.88 2.92 1rckA9 ASN 43 HB3 -0.02 -0.02 0.01 -0.04 2.79 2.72 1rckA9 ASN 43 HD21 0.07 0.02 0.08 -0.04 7.03 7.16 1rckA9 ASN 43 HD22 0.03 0.00 -0.02 -0.04 7.74 7.71 1rckA9 ASN 44 H -0.37 0.33 0.13 -0.55 8.53 8.06 1rckA9 ASN 44 HA -0.04 0.09 0.55 -0.75 4.76 4.61 1rckA9 ASN 44 HB2 0.02 -0.05 0.07 -0.04 2.88 2.88 1rckA9 ASN 44 HB3 -0.05 0.14 -0.06 -0.04 2.79 2.77 1rckA9 ASN 44 HD21 0.05 0.05 -0.10 -0.04 7.03 6.99 1rckA9 ASN 44 HD22 0.21 0.02 -0.10 -0.04 7.74 7.82 1rckA9 TYR 45 H 0.08 0.08 0.10 -0.55 8.29 8.00 1rckA9 TYR 45 HA 0.01 -0.01 0.35 -0.75 4.56 4.16 1rckA9 TYR 45 HB2 0.01 -0.02 -0.25 -0.04 3.06 2.76 1rckA9 TYR 45 HB3 0.05 0.20 -0.02 -0.04 2.98 3.17 1rckA9 TYR 45 HD2 0.15 0.05 -0.14 -0.04 7.15 7.17 1rckA9 TYR 45 HE2 0.10 0.08 0.02 -0.04 6.85 7.01 1rckA9 GLU 46 H -0.85 -0.00 0.16 -0.55 8.60 7.36 1rckA9 GLU 46 HA -0.09 0.25 0.81 -0.75 4.29 4.51 1rckA9 GLU 46 HB2 -0.33 -0.05 0.12 -0.04 2.09 1.78 1rckA9 GLU 46 HB3 -0.14 0.05 0.03 -0.04 1.99 1.88 1rckA9 GLU 46 HG2 -0.21 -0.10 -0.12 -0.04 2.34 1.88 1rckA9 GLU 46 HG3 -0.14 0.02 -0.02 -0.04 2.34 2.17 1rckA9 GLY 47 H -0.52 -0.02 0.11 -0.55 8.43 7.45 1rckA9 GLY 47 HA2 -0.06 0.13 0.42 -0.51 4.01 3.99 1rckA9 GLY 47 HA3 0.09 0.01 0.38 -0.51 4.01 3.97 1rckA9 PHE 48 H 0.11 0.47 -0.81 -0.55 8.34 7.55 1rckA9 PHE 48 HA -0.11 0.04 0.49 -0.75 4.62 4.28 1rckA9 PHE 48 HB2 0.14 -0.11 -0.24 -0.04 3.15 2.89 1rckA9 PHE 48 HB3 -0.10 0.04 -0.16 -0.04 3.06 2.79 1rckA9 PHE 48 HD2 -0.13 -0.06 -0.14 -0.04 7.28 6.91 1rckA9 PHE 48 HE2 -0.01 0.02 -0.06 -0.04 7.38 7.28 1rckA9 PHE 48 HZ 0.05 -0.13 -0.26 -0.04 7.32 6.94 1rckA9 ASP 49 H -0.30 0.28 0.13 -0.55 8.40 7.96 1rckA9 ASP 49 HA -0.33 0.10 0.41 -0.75 4.63 4.05 1rckA9 ASP 49 HB2 -0.06 0.00 0.17 -0.04 2.71 2.78 1rckA9 ASP 49 HB3 -0.07 0.17 -0.07 -0.04 2.70 2.69 1rckA9 PHE 50 H -0.03 0.30 0.20 -0.55 8.34 8.26 1rckA9 PHE 50 HA -0.03 0.17 0.65 -0.75 4.62 4.66 1rckA9 PHE 50 HB2 -0.08 -0.04 -0.08 -0.04 3.15 2.91 1rckA9 PHE 50 HB3 -0.05 0.15 -0.02 -0.04 3.06 3.10 1rckA9 PHE 50 HD2 -0.31 0.04 -0.15 -0.04 7.28 6.81 1rckA9 PHE 50 HE2 -0.03 -0.03 -0.24 -0.04 7.38 7.04 1rckA9 PHE 50 HZ -0.03 -0.03 -0.26 -0.04 7.32 6.96 1rckA9 PRO 51 HA 0.07 0.11 0.50 -0.51 4.44 4.60 1rckA9 PRO 51 HB2 0.04 0.01 0.22 -0.04 2.28 2.51 1rckA9 PRO 51 HB3 0.04 -0.01 0.11 -0.04 2.02 2.11 1rckA9 PRO 51 HG2 0.04 0.05 0.08 -0.04 2.03 2.16 1rckA9 PRO 51 HG3 0.04 0.02 0.11 -0.04 2.03 2.16 1rckA9 PRO 51 HD2 0.16 0.23 0.17 -0.04 3.68 4.20 1rckA9 PRO 51 HD3 0.11 0.10 0.19 -0.04 3.65 4.01 1rckA9 VAL 52 H 0.17 0.61 -0.45 -0.55 8.24 8.02 1rckA9 VAL 52 HA 0.09 0.08 0.54 -0.75 4.13 4.08 1rckA9 VAL 52 HB 0.12 0.00 0.01 -0.04 2.12 2.22 1rckA9 VAL 52 HG13 0.04 0.02 -0.12 -0.04 0.97 0.88 1rckA9 VAL 52 HG23 0.20 -0.01 -0.28 -0.04 0.95 0.81 1rckA9 ASP 53 H 0.08 0.15 0.14 -0.55 8.40 8.23 1rckA9 ASP 53 HA 0.11 0.11 0.83 -0.75 4.63 4.92 1rckA9 ASP 53 HB2 0.00 -0.01 0.11 -0.04 2.71 2.77 1rckA9 ASP 53 HB3 -0.02 0.08 0.06 -0.04 2.70 2.78 1rckA9 GLY 54 H -0.26 0.08 0.10 -0.55 8.43 7.81 1rckA9 GLY 54 HA2 -0.92 0.20 0.31 -0.51 4.01 3.09 1rckA9 GLY 54 HA3 -1.21 -0.04 0.26 -0.51 4.01 2.51 1rckA9 PRO 55 HA -0.22 0.05 0.40 -0.51 4.44 4.17 1rckA9 PRO 55 HB2 0.03 0.04 0.03 -0.04 2.28 2.34 1rckA9 PRO 55 HB3 0.02 0.04 0.14 -0.04 2.02 2.17 1rckA9 PRO 55 HG2 -0.01 0.06 0.10 -0.04 2.03 2.14 1rckA9 PRO 55 HG3 -0.04 0.02 0.10 -0.04 2.03 2.07 1rckA9 PRO 55 HD2 -0.06 0.06 0.23 -0.04 3.68 3.87 1rckA9 PRO 55 HD3 -0.07 0.15 0.36 -0.04 3.65 4.05 1rckA9 TYR 56 H 0.07 0.22 0.26 -0.55 8.29 8.29 1rckA9 TYR 56 HA 0.08 0.17 0.94 -0.75 4.56 5.00 1rckA9 TYR 56 HB2 0.26 0.11 0.09 -0.04 3.06 3.48 1rckA9 TYR 56 HB3 0.17 0.11 0.11 -0.04 2.98 3.32 1rckA9 TYR 56 HD2 0.09 0.15 -0.06 -0.04 7.15 7.28 1rckA9 TYR 56 HE2 0.10 0.02 -0.23 -0.04 6.85 6.70 1rckA9 GLN 57 H 0.15 0.58 0.19 -0.55 8.47 8.84 1rckA9 GLN 57 HA 0.01 0.18 0.61 -0.75 4.36 4.40 1rckA9 GLN 57 HB2 -0.74 0.02 -0.10 -0.04 2.15 1.28 1rckA9 GLN 57 HB3 -0.47 0.05 -0.39 -0.04 2.02 1.18 1rckA9 GLN 57 HG2 -0.21 0.07 -0.42 -0.04 2.40 1.80 1rckA9 GLN 57 HG3 -0.10 -0.09 -0.25 -0.04 2.39 1.91 1rckA9 GLN 57 HE21 0.03 0.07 -0.31 -0.04 6.97 6.72 1rckA9 GLN 57 HE22 -0.10 0.05 -0.28 -0.04 7.69 7.32 1rckA9 GLU 58 H -0.03 0.41 0.22 -0.55 8.60 8.65 1rckA9 GLU 58 HA -0.30 0.12 0.67 -0.75 4.29 4.03 1rckA9 GLU 58 HB2 -0.26 0.00 0.11 -0.04 2.09 1.90 1rckA9 GLU 58 HB3 -0.94 -0.02 -0.03 -0.04 1.99 0.95 1rckA9 GLU 58 HG2 -0.80 0.01 -0.08 -0.04 2.34 1.44 1rckA9 GLU 58 HG3 -0.61 -0.05 -0.13 -0.04 2.34 1.51 1rckA9 PHE 59 H -0.19 0.42 0.18 -0.55 8.34 8.21 1rckA9 PHE 59 HA -0.06 0.09 0.56 -0.75 4.62 4.45 1rckA9 PHE 59 HB2 -0.10 0.09 -0.15 -0.04 3.15 2.95 1rckA9 PHE 59 HB3 -0.13 -0.05 0.04 -0.04 3.06 2.89 1rckA9 PHE 59 HD2 -0.02 -0.03 -0.03 -0.04 7.28 7.15 1rckA9 PHE 59 HE2 0.12 -0.05 0.01 -0.04 7.38 7.42 1rckA9 PHE 59 HZ 0.21 -0.06 -0.02 -0.04 7.32 7.40 1rckA9 PRO 60 HA -0.17 -0.01 0.68 -0.51 4.44 4.43 1rckA9 PRO 60 HB2 -0.09 0.10 0.07 -0.04 2.28 2.33 1rckA9 PRO 60 HB3 -0.08 0.01 0.03 -0.04 2.02 1.94 1rckA9 PRO 60 HG2 -0.23 -0.02 0.15 -0.04 2.03 1.88 1rckA9 PRO 60 HG3 0.09 0.02 0.04 -0.04 2.03 2.15 1rckA9 PRO 60 HD2 -0.64 0.13 0.17 -0.04 3.68 3.30 1rckA9 PRO 60 HD3 -0.09 0.10 0.08 -0.04 3.65 3.70 1rckA9 ILE 61 H -0.10 0.21 0.35 -0.55 8.25 8.16 1rckA9 ILE 61 HA -0.16 0.15 0.75 -0.75 4.18 4.17 1rckA9 ILE 61 HB -0.15 0.04 0.05 -0.04 1.89 1.79 1rckA9 ILE 61 HG12 -1.03 0.22 0.11 -0.04 1.49 0.75 1rckA9 ILE 61 HG13 -0.31 -0.04 0.14 -0.04 1.21 0.96 1rckA9 ILE 61 HG23 -0.10 -0.02 -0.19 -0.04 0.93 0.58 1rckA9 ILE 61 HD13 -0.36 -0.01 -0.07 -0.04 0.88 0.39 1rckA9 LYS 62 H -0.25 0.12 0.19 -0.55 8.42 7.92 1rckA9 LYS 62 HA 0.04 0.12 0.51 -0.75 4.32 4.23 1rckA9 LYS 62 HB2 -0.07 0.10 -0.31 -0.04 1.87 1.54 1rckA9 LYS 62 HB3 -0.05 0.04 -0.07 -0.04 1.79 1.66 1rckA9 LYS 62 HG2 -0.04 0.06 -0.02 -0.04 1.46 1.42 1rckA9 LYS 62 HG3 0.01 -0.11 0.12 -0.04 1.46 1.43 1rckA9 LYS 62 HD2 0.01 -0.01 0.24 -0.04 1.69 1.89 1rckA9 LYS 62 HD3 -0.04 0.05 0.03 -0.04 1.68 1.67 1rckA9 LYS 62 HE2 -0.00 -0.01 0.06 -0.04 2.99 2.99 1rckA9 LYS 62 HE3 -0.02 0.01 0.11 -0.04 2.99 3.04 1rckA9 SER 63 H 0.04 0.22 0.05 -0.55 8.46 8.22 1rckA9 SER 63 HA 0.22 0.10 0.45 -0.75 4.49 4.50 1rckA9 SER 63 HB2 0.09 -0.02 0.12 -0.04 3.95 4.11 1rckA9 SER 63 HB3 0.04 0.05 0.16 -0.04 3.93 4.14 1rckA9 GLY 64 H -0.09 0.46 -0.27 -0.55 8.43 7.98 1rckA9 GLY 64 HA2 -0.05 -0.06 0.30 -0.51 4.01 3.69 1rckA9 GLY 64 HA3 -0.00 0.12 0.52 -0.51 4.01 4.13 1rckA9 GLY 65 H -0.05 0.04 -0.16 -0.55 8.43 7.71 1rckA9 GLY 65 HA2 -0.01 0.11 0.43 -0.51 4.01 4.04 1rckA9 GLY 65 HA3 -0.04 0.09 0.15 -0.51 4.01 3.70 1rckA9 VAL 66 H 0.05 0.14 0.02 -0.55 8.24 7.90 1rckA9 VAL 66 HA 0.23 -0.04 0.45 -0.75 4.13 4.01 1rckA9 VAL 66 HB 0.16 0.04 0.12 -0.04 2.12 2.39 1rckA9 VAL 66 HG13 0.34 0.02 -0.13 -0.04 0.97 1.15 1rckA9 VAL 66 HG23 0.04 -0.01 -0.10 -0.04 0.95 0.84 1rckA9 TYR 67 H 0.19 0.08 0.15 -0.55 8.29 8.16 1rckA9 TYR 67 HA -0.09 -0.05 0.36 -0.75 4.56 4.02 1rckA9 TYR 67 HB2 0.18 -0.01 -0.06 -0.04 3.06 3.14 1rckA9 TYR 67 HB3 0.26 -0.01 -0.37 -0.04 2.98 2.82 1rckA9 TYR 67 HD2 0.02 0.03 -0.18 -0.04 7.15 6.98 1rckA9 TYR 67 HE2 -0.02 0.04 -0.08 -0.04 6.85 6.75 1rckA9 THR 68 H -0.08 0.05 0.07 -0.55 8.28 7.77 1rckA9 THR 68 HA -0.27 0.20 0.64 -0.75 4.39 4.20 1rckA9 THR 68 HB -0.10 -0.12 0.01 -0.04 4.32 4.07 1rckA9 THR 68 HG23 -0.10 0.02 -0.14 -0.04 1.22 0.96 1rckA9 GLY 69 H -0.04 0.03 0.17 -0.55 8.43 8.04 1rckA9 GLY 69 HA2 0.04 0.09 0.26 -0.51 4.01 3.89 1rckA9 GLY 69 HA3 0.03 0.15 0.59 -0.51 4.01 4.27 1rckA9 GLY 70 H -0.07 -0.09 -0.41 -0.55 8.43 7.31 1rckA9 GLY 70 HA2 -0.03 0.17 0.55 -0.51 4.01 4.19 1rckA9 GLY 70 HA3 -0.04 -0.06 0.28 -0.51 4.01 3.67 1rckA9 SER 71 H -0.04 0.04 -0.02 -0.55 8.46 7.89 1rckA9 SER 71 HA -0.02 0.28 0.64 -0.75 4.49 4.63 1rckA9 SER 71 HB2 -0.02 -0.06 0.10 -0.04 3.95 3.92 1rckA9 SER 71 HB3 -0.02 -0.01 0.05 -0.04 3.93 3.91 1rckA9 PRO 72 HA -0.03 0.03 0.74 -0.51 4.44 4.67 1rckA9 PRO 72 HB2 -0.01 0.02 0.01 -0.04 2.28 2.26 1rckA9 PRO 72 HB3 -0.05 0.04 0.08 -0.04 2.02 2.05 1rckA9 PRO 72 HG2 -0.00 0.09 0.03 -0.04 2.03 2.11 1rckA9 PRO 72 HG3 -0.03 -0.07 0.04 -0.04 2.03 1.93 1rckA9 PRO 72 HD2 -0.03 0.36 -0.11 -0.04 3.68 3.87 1rckA9 PRO 72 HD3 -0.04 -0.13 -0.10 -0.04 3.65 3.35 1rckA9 GLY 73 H -0.05 0.06 0.17 -0.55 8.43 8.07 1rckA9 GLY 73 HA2 -0.06 0.24 0.73 -0.51 4.01 4.41 1rckA9 GLY 73 HA3 -0.06 0.04 0.23 -0.51 4.01 3.71 1rckA9 ALA 74 H -0.12 0.01 0.09 -0.55 8.40 7.83 1rckA9 ALA 74 HA -0.93 0.27 0.75 -0.75 4.34 3.68 1rckA9 ALA 74 HB3 -0.12 -0.06 0.10 -0.04 1.41 1.29 1rckA9 ASP 75 H -0.01 0.08 0.21 -0.55 8.40 8.14 1rckA9 ASP 75 HA 0.11 0.10 0.61 -0.75 4.63 4.70 1rckA9 ASP 75 HB2 0.15 0.05 0.15 -0.04 2.71 3.02 1rckA9 ASP 75 HB3 0.32 0.03 -0.02 -0.04 2.70 2.99 1rckA9 ARG 76 H 0.12 0.66 0.46 -0.55 8.46 9.14 1rckA9 ARG 76 HA -0.05 -0.24 0.92 -0.75 4.34 4.22 1rckA9 ARG 76 HB2 -0.21 0.04 -0.13 -0.04 1.90 1.56 1rckA9 ARG 76 HB3 -0.06 0.01 -0.27 -0.04 1.80 1.44 1rckA9 ARG 76 HG2 0.04 0.11 -0.02 -0.04 1.67 1.75 1rckA9 ARG 76 HG3 -0.27 -0.02 -0.19 -0.04 1.67 1.16 1rckA9 ARG 76 HD2 -0.52 -0.05 -0.16 -0.04 3.22 2.45 1rckA9 ARG 76 HD3 -0.07 0.02 -0.18 -0.04 3.22 2.94 1rckA9 VAL 77 H -0.04 0.35 0.35 -0.55 8.24 8.35 1rckA9 VAL 77 HA 0.08 0.07 0.83 -0.75 4.13 4.36 1rckA9 VAL 77 HB -0.16 -0.00 -0.03 -0.04 2.12 1.89 1rckA9 VAL 77 HG13 -0.08 -0.03 -0.06 -0.04 0.97 0.76 1rckA9 VAL 77 HG23 -0.00 0.00 -0.08 -0.04 0.95 0.83 1rckA9 VAL 78 H 0.13 0.34 0.17 -0.55 8.24 8.34 1rckA9 VAL 78 HA -0.11 0.21 0.97 -0.75 4.13 4.45 1rckA9 VAL 78 HB -0.19 0.13 0.12 -0.04 2.12 2.15 1rckA9 VAL 78 HG13 -0.15 0.00 -0.18 -0.04 0.97 0.61 1rckA9 VAL 78 HG23 -0.40 -0.02 -0.31 -0.04 0.95 0.17 1rckA9 ILE 79 H -0.02 0.43 0.18 -0.55 8.25 8.29 1rckA9 ILE 79 HA 0.10 -0.19 0.91 -0.75 4.18 4.25 1rckA9 ILE 79 HB 0.04 0.19 0.04 -0.04 1.89 2.13 1rckA9 ILE 79 HG12 -0.07 -0.04 -0.18 -0.04 1.49 1.16 1rckA9 ILE 79 HG13 0.01 0.09 -0.46 -0.04 1.21 0.81 1rckA9 ILE 79 HG23 -0.06 -0.02 -0.14 -0.04 0.93 0.67 1rckA9 ILE 79 HD13 -0.04 0.01 -0.23 -0.04 0.88 0.58 1rckA9 ASN 80 H 0.07 0.71 0.26 -0.55 8.53 9.03 1rckA9 ASN 80 HA 0.13 0.16 0.77 -0.75 4.76 5.07 1rckA9 ASN 80 HB2 0.05 -0.14 0.09 -0.04 2.88 2.84 1rckA9 ASN 80 HB3 0.02 0.09 0.10 -0.04 2.79 2.96 1rckA9 ASN 80 HD21 0.05 0.17 -0.71 -0.04 7.03 6.50 1rckA9 ASN 80 HD22 0.04 0.06 -0.55 -0.04 7.74 7.24 1rckA9 THR 81 H 0.03 0.63 0.22 -0.55 8.28 8.61 1rckA9 THR 81 HA 0.24 0.12 0.21 -0.75 4.39 4.21 1rckA9 THR 81 HB 0.19 -0.00 -0.13 -0.04 4.32 4.33 1rckA9 THR 81 HG23 0.01 0.00 -0.07 -0.04 1.22 1.12 1rckA9 ASN 82 H 0.03 -0.05 -0.52 -0.55 8.53 7.45 1rckA9 ASN 82 HA 0.01 0.22 0.72 -0.75 4.76 4.96 1rckA9 ASN 82 HB2 0.00 0.06 0.03 -0.04 2.88 2.93 1rckA9 ASN 82 HB3 0.01 -0.19 0.16 -0.04 2.79 2.73 1rckA9 ASN 82 HD21 0.00 -0.06 0.02 -0.04 7.03 6.95 1rckA9 ASN 82 HD22 -0.00 0.02 -0.04 -0.04 7.74 7.68 1rckA9 CYS 83 H 0.02 -0.20 0.12 -0.55 8.50 7.89 1rckA9 CYS 83 HA -0.01 0.16 0.42 -0.75 4.58 4.40 1rckA9 CYS 83 HB2 -0.01 0.07 -0.40 -0.04 2.97 2.60 1rckA9 CYS 83 HB3 -0.01 -0.05 -0.10 -0.04 2.97 2.77 1rckA9 GLU 84 H 0.02 -0.16 0.16 -0.55 8.60 8.08 1rckA9 GLU 84 HA 0.03 0.11 0.49 -0.75 4.29 4.16 1rckA9 GLU 84 HB2 0.02 0.00 0.10 -0.04 2.09 2.17 1rckA9 GLU 84 HB3 0.03 -0.03 0.08 -0.04 1.99 2.04 1rckA9 GLU 84 HG2 0.03 0.19 -0.11 -0.04 2.34 2.40 1rckA9 GLU 84 HG3 0.03 -0.05 0.11 -0.04 2.34 2.39 1rckA9 TYR 85 H 0.12 0.14 0.17 -0.55 8.29 8.17 1rckA9 TYR 85 HA -0.09 0.04 0.70 -0.75 4.56 4.47 1rckA9 TYR 85 HB2 -0.07 0.03 0.00 -0.04 3.06 2.99 1rckA9 TYR 85 HB3 -0.05 0.01 0.08 -0.04 2.98 2.98 1rckA9 TYR 85 HD2 -0.09 0.00 -0.10 -0.04 7.15 6.92 1rckA9 TYR 85 HE2 -0.08 -0.05 -0.14 -0.04 6.85 6.54 1rckA9 ALA 86 H -0.13 0.29 0.32 -0.55 8.40 8.33 1rckA9 ALA 86 HA -0.27 0.11 0.65 -0.75 4.34 4.07 1rckA9 ALA 86 HB3 -0.60 0.02 -0.06 -0.04 1.41 0.73 1rckA9 GLY 87 H -0.88 0.49 0.31 -0.55 8.43 7.80 1rckA9 GLY 87 HA2 -0.72 0.00 0.29 -0.51 4.01 3.07 1rckA9 GLY 87 HA3 -0.22 0.19 0.46 -0.51 4.01 3.94 1rckA9 ALA 88 H 0.11 0.23 0.12 -0.55 8.40 8.32 1rckA9 ALA 88 HA 0.13 0.16 0.99 -0.75 4.34 4.87 1rckA9 ALA 88 HB3 0.21 -0.01 0.01 -0.04 1.41 1.57 1rckA9 ILE 89 H 0.10 0.67 0.40 -0.55 8.25 8.87 1rckA9 ILE 89 HA 0.21 0.13 0.77 -0.75 4.18 4.53 1rckA9 ILE 89 HB 0.04 0.04 -0.00 -0.04 1.89 1.93 1rckA9 ILE 89 HG12 -0.15 -0.01 -0.05 -0.04 1.49 1.24 1rckA9 ILE 89 HG13 -0.34 -0.01 -0.13 -0.04 1.21 0.70 1rckA9 ILE 89 HG23 0.12 0.00 -0.26 -0.04 0.93 0.75 1rckA9 ILE 89 HD13 -0.72 -0.00 -0.15 -0.04 0.88 -0.03 1rckA9 THR 90 H 0.30 0.70 0.26 -0.55 8.28 8.99 1rckA9 THR 90 HA 0.25 0.37 0.69 -0.75 4.39 4.95 1rckA9 THR 90 HB 0.13 0.01 -0.21 -0.04 4.32 4.21 1rckA9 THR 90 HG23 0.09 0.02 -0.36 -0.04 1.22 0.93 1rckA9 HIS 91 H -0.12 0.08 0.04 -0.55 8.41 7.87 1rckA9 HIS 91 HA -0.36 0.34 0.78 -0.75 4.63 4.63 1rckA9 HIS 91 HB2 -0.18 -0.12 0.17 -0.04 3.26 3.09 1rckA9 HIS 91 HB3 -0.22 -0.03 0.12 -0.04 3.20 3.02 1rckA9 HIS 91 HD2 -2.29 -0.11 -0.19 -0.04 6.97 4.33 1rckA9 HIS 91 HE1 -0.12 -0.09 0.04 -0.04 7.75 7.53 1rckA9 THR 92 H 0.01 0.00 0.01 -0.55 8.28 7.75 1rckA9 THR 92 HA -0.00 -0.01 0.25 -0.75 4.39 3.88 1rckA9 THR 92 HB 0.01 -0.06 -0.18 -0.04 4.32 4.05 1rckA9 THR 92 HG23 0.02 0.05 -0.40 -0.04 1.22 0.85 1rckA9 GLY 93 H 0.01 -0.04 -0.77 -0.55 8.43 7.08 1rckA9 GLY 93 HA2 -0.02 -0.05 0.20 -0.51 4.01 3.64 1rckA9 GLY 93 HA3 -0.01 0.12 0.60 -0.51 4.01 4.21 1rckA9 ALA 94 H -0.05 0.10 -0.01 -0.55 8.40 7.89 1rckA9 ALA 94 HA -0.02 0.14 0.56 -0.75 4.34 4.26 1rckA9 ALA 94 HB3 -0.05 0.05 0.04 -0.04 1.41 1.41 1rckA9 SER 95 H -0.12 0.24 -0.08 -0.55 8.46 7.95 1rckA9 SER 95 HA -0.05 0.17 0.54 -0.75 4.49 4.38 1rckA9 SER 95 HB2 -0.05 -0.05 0.08 -0.04 3.95 3.89 1rckA9 SER 95 HB3 -0.04 0.00 0.14 -0.04 3.93 3.99 1rckA9 GLY 96 H -0.10 0.17 -0.09 -0.55 8.43 7.86 1rckA9 GLY 96 HA2 -0.10 0.06 0.33 -0.51 4.01 3.79 1rckA9 GLY 96 HA3 -0.10 0.06 0.47 -0.51 4.01 3.92 1rckA9 ASN 97 H -0.17 0.20 0.30 -0.55 8.53 8.32 1rckA9 ASN 97 HA -0.56 0.13 0.48 -0.75 4.76 4.06 1rckA9 ASN 97 HB2 -0.07 -0.00 0.10 -0.04 2.88 2.87 1rckA9 ASN 97 HB3 -0.09 0.00 0.10 -0.04 2.79 2.76 1rckA9 ASN 97 HD21 0.09 0.02 0.02 -0.04 7.03 7.12 1rckA9 ASN 97 HD22 0.20 -0.01 -0.01 -0.04 7.74 7.88 1rckA9 ASN 98 H -0.22 0.23 -0.19 -0.55 8.53 7.80 1rckA9 ASN 98 HA -0.10 -0.01 0.32 -0.75 4.76 4.22 1rckA9 ASN 98 HB2 -0.12 -0.20 -0.00 -0.04 2.88 2.52 1rckA9 ASN 98 HB3 -0.05 0.08 -0.09 -0.04 2.79 2.69 1rckA9 ASN 98 HD21 -0.09 0.29 0.21 -0.04 7.03 7.40 1rckA9 ASN 98 HD22 -0.04 -0.03 0.08 -0.04 7.74 7.72 1rckA9 PHE 99 H 0.04 0.09 0.17 -0.55 8.34 8.09 1rckA9 PHE 99 HA 0.03 0.17 0.68 -0.75 4.62 4.75 1rckA9 PHE 99 HB2 -0.30 -0.06 0.09 -0.04 3.15 2.84 1rckA9 PHE 99 HB3 -0.30 0.02 -0.11 -0.04 3.06 2.63 1rckA9 PHE 99 HD2 -0.02 -0.04 -0.14 -0.04 7.28 7.03 1rckA9 PHE 99 HE2 0.07 0.06 -0.10 -0.04 7.38 7.37 1rckA9 PHE 99 HZ -0.08 -0.04 -0.14 -0.04 7.32 7.02 1rckA9 VAL 100 H 0.17 0.65 0.31 -0.55 8.24 8.82 1rckA9 VAL 100 HA 0.33 0.14 0.81 -0.75 4.13 4.66 1rckA9 VAL 100 HB 0.12 0.01 0.09 -0.04 2.12 2.29 1rckA9 VAL 100 HG13 0.07 -0.00 -0.13 -0.04 0.97 0.86 1rckA9 VAL 100 HG23 0.08 0.02 -0.14 -0.04 0.95 0.87 1rckA9 GLY 101 H 0.20 0.13 0.14 -0.55 8.43 8.36 1rckA9 GLY 101 HA2 0.31 0.05 0.56 -0.51 4.01 4.42 1rckA9 GLY 101 HA3 0.16 0.12 0.30 -0.51 4.01 4.07 1rckA9 CYS 102 H 0.19 0.37 0.16 -0.55 8.50 8.67 1rckA9 CYS 102 HA 0.09 0.03 0.46 -0.75 4.58 4.41 1rckA9 CYS 102 HB2 0.16 -0.04 -0.39 -0.04 2.97 2.66 1rckA9 CYS 102 HB3 0.15 0.12 -0.11 -0.04 2.97 3.09 1rckA9 SER 103 H 0.08 -0.03 -0.01 -0.55 8.46 7.95 1rckA9 SER 103 HA 0.05 0.10 0.57 -0.75 4.49 4.46 1rckA9 SER 103 HB2 0.06 -0.08 0.27 -0.04 3.95 4.17 1rckA9 SER 103 HB3 0.04 0.06 0.10 -0.04 3.93 4.10 1rckA9 GLY 104 H 0.04 0.13 0.19 -0.55 8.43 8.24 1rckA9 GLY 104 HA2 0.03 -0.01 0.31 -0.51 4.01 3.83 1rckA9 GLY 104 HA3 0.04 0.09 0.54 -0.51 4.01 4.17 1rckA9 THR 105 H 0.05 0.23 -0.04 -0.55 8.28 7.97 1rckA9 THR 105 HA 0.04 0.02 0.54 -0.75 4.39 4.24 1rckA9 THR 105 HB 0.13 0.11 -0.02 -0.04 4.32 4.50 1rckA9 THR 105 HG23 0.11 0.00 -0.04 -0.04 1.22 1.25 1rckA9 ASN 106 H -0.03 0.14 0.01 -0.55 8.53 8.10 1rckA9 ASN 106 HA -0.06 0.06 0.18 -0.75 4.76 4.19 1rckA9 ASN 106 HB2 -0.13 -0.00 -0.09 -0.04 2.88 2.61 1rckA9 ASN 106 HB3 -0.03 0.19 0.10 -0.04 2.79 3.00 1rckA9 ASN 106 HD21 -0.13 0.00 0.02 -0.04 7.03 6.89 1rckA9 ASN 106 HD22 -0.07 -0.00 0.03 -0.04 7.74 7.65