============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. TYR 29 0.840 1.787 10.023 -1.314 -99.200 -91.000 TRP 34 1.040 -2.054 1.357 1.274 -99.200 -91.000 TRP6 34 1.020 -3.619 0.086 0.048 -99.200 -91.000 PHE 38 1.000 -11.587 -0.637 -7.176 -99.200 -91.000 TYR 40 0.840 -14.259 4.412 -1.018 -99.200 -91.000 PHE 45 1.000 2.121 4.110 2.440 -99.200 -91.000 TYR 49 0.840 8.932 3.035 3.365 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2yrdA11 GLY 50 HA2 -0.00 -0.05 0.20 -0.51 4.01 3.65 2yrdA11 GLY 50 HA3 -0.00 -0.10 0.18 -0.51 4.01 3.58 2yrdA11 SER 51 H -0.00 0.06 0.07 -0.55 8.46 8.04 2yrdA11 SER 51 HA -0.00 0.03 0.41 -0.75 4.49 4.18 2yrdA11 SER 51 HB2 -0.00 -0.02 0.08 -0.04 3.95 3.97 2yrdA11 SER 51 HB3 -0.00 -0.02 0.09 -0.04 3.93 3.95 2yrdA11 SER 52 H -0.00 0.08 0.14 -0.55 8.46 8.13 2yrdA11 SER 52 HA -0.00 0.17 0.75 -0.75 4.49 4.66 2yrdA11 SER 52 HB2 -0.00 0.02 0.09 -0.04 3.95 4.01 2yrdA11 SER 52 HB3 -0.00 -0.02 0.13 -0.04 3.93 4.00 2yrdA11 GLY 53 H -0.00 0.29 0.09 -0.55 8.43 8.26 2yrdA11 GLY 53 HA2 -0.00 -0.00 0.42 -0.51 4.01 3.92 2yrdA11 GLY 53 HA3 -0.01 0.07 0.26 -0.51 4.01 3.82 2yrdA11 SER 54 H -0.01 0.09 0.11 -0.55 8.46 8.10 2yrdA11 SER 54 HA -0.00 0.26 0.98 -0.75 4.49 4.97 2yrdA11 SER 54 HB2 -0.01 0.02 0.03 -0.04 3.95 3.95 2yrdA11 SER 54 HB3 -0.01 0.01 -0.04 -0.04 3.93 3.86 2yrdA11 SER 55 H -0.01 0.09 0.08 -0.55 8.46 8.07 2yrdA11 SER 55 HA -0.00 0.19 0.85 -0.75 4.49 4.78 2yrdA11 SER 55 HB2 -0.01 0.03 0.13 -0.04 3.95 4.06 2yrdA11 SER 55 HB3 -0.01 0.01 0.11 -0.04 3.93 4.00 2yrdA11 GLY 56 H -0.00 0.26 -0.12 -0.55 8.43 8.02 2yrdA11 GLY 56 HA2 -0.00 0.18 0.93 -0.51 4.01 4.61 2yrdA11 GLY 56 HA3 -0.01 -0.05 0.32 -0.51 4.01 3.76 2yrdA11 GLU 57 H -0.00 0.20 0.08 -0.55 8.60 8.33 2yrdA11 GLU 57 HA -0.01 0.22 0.84 -0.75 4.29 4.59 2yrdA11 GLU 57 HB2 0.00 -0.02 0.02 -0.04 2.09 2.05 2yrdA11 GLU 57 HB3 -0.00 0.08 0.03 -0.04 1.99 2.06 2yrdA11 GLU 57 HG2 -0.00 0.04 -0.13 -0.04 2.34 2.21 2yrdA11 GLU 57 HG3 0.00 -0.03 -0.09 -0.04 2.34 2.19 2yrdA11 PRO 58 HA -0.06 0.02 0.44 -0.51 4.44 4.33 2yrdA11 PRO 58 HB2 -0.03 -0.01 0.01 -0.04 2.28 2.22 2yrdA11 PRO 58 HB3 -0.03 0.05 0.09 -0.04 2.02 2.09 2yrdA11 PRO 58 HG2 -0.01 0.02 0.17 -0.04 2.03 2.17 2yrdA11 PRO 58 HG3 -0.01 0.06 0.11 -0.04 2.03 2.15 2yrdA11 PRO 58 HD2 -0.01 0.08 0.23 -0.04 3.68 3.94 2yrdA11 PRO 58 HD3 -0.01 0.20 0.22 -0.04 3.65 4.02 2yrdA11 VAL 59 H -0.12 0.14 0.20 -0.55 8.24 7.91 2yrdA11 VAL 59 HA -0.04 0.16 0.69 -0.75 4.13 4.19 2yrdA11 VAL 59 HB -0.33 -0.10 0.23 -0.04 2.12 1.89 2yrdA11 VAL 59 HG13 -0.17 0.04 -0.12 -0.04 0.97 0.68 2yrdA11 VAL 59 HG23 -0.10 0.01 -0.02 -0.04 0.95 0.80 2yrdA11 LEU 60 H -0.00 0.29 0.06 -0.55 8.37 8.17 2yrdA11 LEU 60 HA 0.01 -0.04 0.18 -0.75 4.35 3.74 2yrdA11 LEU 60 HB2 0.04 0.07 0.00 -0.04 1.64 1.71 2yrdA11 LEU 60 HB3 0.04 -0.04 -0.07 -0.04 1.64 1.53 2yrdA11 LEU 60 HG -0.00 0.05 -0.07 -0.04 1.64 1.58 2yrdA11 LEU 60 HD13 0.01 0.02 0.01 -0.04 0.93 0.92 2yrdA11 LEU 60 HD23 0.00 -0.01 -0.10 -0.04 0.89 0.75 2yrdA11 CYS 61 H 0.13 -0.01 -0.21 -0.55 8.50 7.87 2yrdA11 CYS 61 HA 0.54 0.13 0.36 -0.75 4.58 4.86 2yrdA11 CYS 61 HB2 0.29 0.26 0.15 -0.04 2.97 3.63 2yrdA11 CYS 61 HB3 0.13 -0.18 -0.00 -0.04 2.97 2.88 2yrdA11 SER 62 H 0.03 0.05 0.13 -0.55 8.46 8.12 2yrdA11 SER 62 HA 0.04 0.21 0.52 -0.75 4.49 4.51 2yrdA11 SER 62 HB2 -0.04 0.04 0.10 -0.04 3.95 4.01 2yrdA11 SER 62 HB3 -0.06 -0.11 0.07 -0.04 3.93 3.79 2yrdA11 ARG 63 H -0.01 -0.05 0.02 -0.55 8.46 7.86 2yrdA11 ARG 63 HA 0.00 0.10 0.31 -0.75 4.34 4.00 2yrdA11 ARG 63 HB2 -0.00 0.09 0.08 -0.04 1.90 2.03 2yrdA11 ARG 63 HB3 0.02 -0.11 -0.00 -0.04 1.80 1.66 2yrdA11 ARG 63 HG2 0.02 -0.24 -0.14 -0.04 1.67 1.27 2yrdA11 ARG 63 HG3 0.01 -0.00 0.13 -0.04 1.67 1.76 2yrdA11 ARG 63 HD2 0.02 0.09 -0.02 -0.04 3.22 3.27 2yrdA11 ARG 63 HD3 0.03 -0.01 -0.11 -0.04 3.22 3.08 2yrdA11 THR 64 H 0.01 0.09 0.18 -0.55 8.28 8.01 2yrdA11 THR 64 HA 0.01 0.30 0.73 -0.75 4.39 4.68 2yrdA11 THR 64 HB 0.01 0.06 0.02 -0.04 4.32 4.36 2yrdA11 THR 64 HG23 0.01 0.04 0.00 -0.04 1.22 1.23 2yrdA11 THR 65 H 0.01 0.03 0.07 -0.55 8.28 7.84 2yrdA11 THR 65 HA 0.00 0.22 0.49 -0.75 4.39 4.34 2yrdA11 THR 65 HB -0.00 0.06 0.13 -0.04 4.32 4.47 2yrdA11 THR 65 HG23 0.00 0.02 0.01 -0.04 1.22 1.21 2yrdA11 CYS 66 H 0.02 -0.03 -1.02 -0.55 8.50 6.92 2yrdA11 CYS 66 HA 0.02 0.24 0.78 -0.75 4.58 4.86 2yrdA11 CYS 66 HB2 0.04 -0.03 -0.08 -0.04 2.97 2.87 2yrdA11 CYS 66 HB3 0.06 -0.03 -0.03 -0.04 2.97 2.93 2yrdA11 ARG 67 H 0.05 0.22 -0.18 -0.55 8.46 7.99 2yrdA11 ARG 67 HA 0.05 0.10 0.23 -0.75 4.34 3.98 2yrdA11 ARG 67 HB2 0.01 0.12 -0.21 -0.04 1.90 1.78 2yrdA11 ARG 67 HB3 0.02 -0.03 0.15 -0.04 1.80 1.90 2yrdA11 ARG 67 HG2 0.02 0.07 -0.14 -0.04 1.67 1.58 2yrdA11 ARG 67 HG3 0.01 -0.01 -0.03 -0.04 1.67 1.60 2yrdA11 ARG 67 HD2 0.03 0.05 0.04 -0.04 3.22 3.31 2yrdA11 ARG 67 HD3 0.02 0.02 0.07 -0.04 3.22 3.29 2yrdA11 ALA 68 H 0.11 -0.08 -0.41 -0.55 8.40 7.46 2yrdA11 ALA 68 HA 0.06 0.20 0.78 -0.75 4.34 4.63 2yrdA11 ALA 68 HB3 0.20 -0.01 0.05 -0.04 1.41 1.61 2yrdA11 ALA 69 H 0.02 0.20 0.11 -0.55 8.40 8.19 2yrdA11 ALA 69 HA -0.05 0.06 0.15 -0.75 4.34 3.75 2yrdA11 ALA 69 HB3 -0.04 0.02 -0.04 -0.04 1.41 1.32 2yrdA11 LEU 70 H -0.22 0.13 0.08 -0.55 8.37 7.81 2yrdA11 LEU 70 HA -0.51 -0.00 0.43 -0.75 4.35 3.51 2yrdA11 LEU 70 HB2 -0.52 0.10 0.20 -0.04 1.64 1.38 2yrdA11 LEU 70 HB3 -0.29 -0.06 0.13 -0.04 1.64 1.37 2yrdA11 LEU 70 HG -0.44 0.07 -0.17 -0.04 1.64 1.06 2yrdA11 LEU 70 HD13 -1.48 0.01 -0.04 -0.04 0.93 -0.62 2yrdA11 LEU 70 HD23 -0.39 -0.02 -0.07 -0.04 0.89 0.37 2yrdA11 ASN 71 H -0.18 0.10 0.26 -0.55 8.53 8.16 2yrdA11 ASN 71 HA -0.07 0.28 0.92 -0.75 4.76 5.13 2yrdA11 ASN 71 HB2 -0.03 -0.08 0.08 -0.04 2.88 2.82 2yrdA11 ASN 71 HB3 -0.01 0.10 -0.02 -0.04 2.79 2.82 2yrdA11 ASN 71 HD21 -0.06 0.05 0.02 -0.04 7.03 6.99 2yrdA11 ASN 71 HD22 -0.15 -0.08 0.04 -0.04 7.74 7.51 2yrdA11 PRO 72 HA -0.02 0.15 0.37 -0.51 4.44 4.43 2yrdA11 PRO 72 HB2 -0.00 0.04 0.10 -0.04 2.28 2.38 2yrdA11 PRO 72 HB3 -0.01 0.08 0.12 -0.04 2.02 2.17 2yrdA11 PRO 72 HG2 -0.01 0.02 -0.01 -0.04 2.03 1.99 2yrdA11 PRO 72 HG3 -0.01 0.06 0.06 -0.04 2.03 2.10 2yrdA11 PRO 72 HD2 -0.02 0.06 0.21 -0.04 3.68 3.88 2yrdA11 PRO 72 HD3 -0.04 0.20 0.17 -0.04 3.65 3.94 2yrdA11 LEU 73 H -0.05 -0.13 -0.81 -0.55 8.37 6.83 2yrdA11 LEU 73 HA -0.04 0.19 0.70 -0.75 4.35 4.45 2yrdA11 LEU 73 HB2 -0.14 -0.11 0.04 -0.04 1.64 1.39 2yrdA11 LEU 73 HB3 -0.14 0.02 -0.01 -0.04 1.64 1.47 2yrdA11 LEU 73 HG -0.02 -0.05 -0.06 -0.04 1.64 1.46 2yrdA11 LEU 73 HD13 0.00 -0.00 -0.02 -0.04 0.93 0.87 2yrdA11 LEU 73 HD23 -0.02 0.03 -0.06 -0.04 0.89 0.80 2yrdA11 CYS 74 H -0.08 -0.01 -0.02 -0.55 8.50 7.84 2yrdA11 CYS 74 HA -0.08 -0.07 0.32 -0.75 4.58 3.99 2yrdA11 CYS 74 HB2 0.02 0.12 0.03 -0.04 2.97 3.10 2yrdA11 CYS 74 HB3 0.25 0.25 -0.04 -0.04 2.97 3.38 2yrdA11 GLN 75 H 0.04 0.44 0.13 -0.55 8.47 8.53 2yrdA11 GLN 75 HA 0.04 0.19 0.77 -0.75 4.36 4.60 2yrdA11 GLN 75 HB2 0.05 -0.03 0.15 -0.04 2.15 2.28 2yrdA11 GLN 75 HB3 0.05 -0.02 -0.01 -0.04 2.02 1.99 2yrdA11 GLN 75 HG2 0.04 0.06 -0.01 -0.04 2.40 2.45 2yrdA11 GLN 75 HG3 0.03 0.01 -0.06 -0.04 2.39 2.33 2yrdA11 GLN 75 HE21 0.04 0.03 -0.01 -0.04 6.97 6.99 2yrdA11 GLN 75 HE22 0.05 -0.02 -0.01 -0.04 7.69 7.66 2yrdA11 VAL 76 H 0.02 0.30 0.12 -0.55 8.24 8.13 2yrdA11 VAL 76 HA 0.03 0.03 0.69 -0.75 4.13 4.13 2yrdA11 VAL 76 HB -0.35 0.04 0.14 -0.04 2.12 1.90 2yrdA11 VAL 76 HG13 -1.20 -0.03 -0.13 -0.04 0.97 -0.43 2yrdA11 VAL 76 HG23 -0.08 0.03 -0.14 -0.04 0.95 0.72 2yrdA11 ASP 77 H 0.07 0.59 0.28 -0.55 8.40 8.79 2yrdA11 ASP 77 HA 0.05 0.18 0.87 -0.75 4.63 4.97 2yrdA11 ASP 77 HB2 0.04 0.04 0.09 -0.04 2.71 2.84 2yrdA11 ASP 77 HB3 0.04 -0.08 0.25 -0.04 2.70 2.88 2yrdA11 TYR 78 H -0.35 0.31 -0.39 -0.55 8.29 7.31 2yrdA11 TYR 78 HA -0.11 0.04 0.25 -0.75 4.56 3.98 2yrdA11 TYR 78 HB2 0.00 0.00 -0.00 -0.04 3.06 3.02 2yrdA11 TYR 78 HB3 -0.03 0.05 0.03 -0.04 2.98 3.00 2yrdA11 TYR 78 HD2 0.06 -0.02 0.01 -0.04 7.15 7.16 2yrdA11 TYR 78 HE2 0.08 0.07 0.02 -0.04 6.85 6.98 2yrdA11 ARG 79 H 0.15 0.03 -0.54 -0.55 8.46 7.55 2yrdA11 ARG 79 HA 0.03 0.06 0.38 -0.75 4.34 4.06 2yrdA11 ARG 79 HB2 0.07 -0.02 0.08 -0.04 1.90 1.98 2yrdA11 ARG 79 HB3 0.03 -0.02 0.06 -0.04 1.80 1.83 2yrdA11 ARG 79 HG2 0.02 0.00 0.05 -0.04 1.67 1.71 2yrdA11 ARG 79 HG3 0.03 -0.00 0.01 -0.04 1.67 1.66 2yrdA11 ARG 79 HD2 0.01 0.06 -0.40 -0.04 3.22 2.85 2yrdA11 ARG 79 HD3 0.01 -0.01 -0.04 -0.04 3.22 3.14 2yrdA11 ALA 80 H 0.01 0.20 -0.03 -0.55 8.40 8.04 2yrdA11 ALA 80 HA -0.02 0.17 0.70 -0.75 4.34 4.43 2yrdA11 ALA 80 HB3 -0.00 -0.01 0.11 -0.04 1.41 1.47 2yrdA11 LYS 81 H -0.11 0.47 -0.80 -0.55 8.42 7.43 2yrdA11 LYS 81 HA -0.62 -0.02 0.20 -0.75 4.32 3.13 2yrdA11 LYS 81 HB2 -0.15 0.04 -0.11 -0.04 1.87 1.61 2yrdA11 LYS 81 HB3 -0.44 -0.07 0.17 -0.04 1.79 1.42 2yrdA11 LYS 81 HG2 -0.21 -0.05 0.02 -0.04 1.46 1.18 2yrdA11 LYS 81 HG3 -0.25 0.13 0.08 -0.04 1.46 1.37 2yrdA11 LYS 81 HD2 -0.09 0.18 -0.06 -0.04 1.69 1.68 2yrdA11 LYS 81 HD3 -0.08 -0.05 -0.13 -0.04 1.68 1.37 2yrdA11 LYS 81 HE2 -0.06 0.02 0.06 -0.04 2.99 2.97 2yrdA11 LYS 81 HE3 -0.04 -0.02 0.05 -0.04 2.99 2.94 2yrdA11 LEU 82 H 0.04 0.23 -0.60 -0.55 8.37 7.49 2yrdA11 LEU 82 HA 0.37 0.17 0.87 -0.75 4.35 5.00 2yrdA11 LEU 82 HB2 0.03 -0.05 -0.05 -0.04 1.64 1.52 2yrdA11 LEU 82 HB3 -0.01 -0.09 -0.13 -0.04 1.64 1.37 2yrdA11 LEU 82 HG 0.03 0.28 -0.25 -0.04 1.64 1.66 2yrdA11 LEU 82 HD13 -0.02 -0.04 -0.06 -0.04 0.93 0.77 2yrdA11 LEU 82 HD23 -0.00 -0.00 -0.14 -0.04 0.89 0.71 2yrdA11 TRP 83 H -0.01 0.50 0.14 -0.55 7.97 8.05 2yrdA11 TRP 83 HA -0.04 0.12 1.13 -0.75 4.62 5.07 2yrdA11 TRP 83 HB2 -0.21 0.05 -0.16 -0.04 3.23 2.87 2yrdA11 TRP 83 HB3 -0.40 -0.05 -0.12 -0.04 3.23 2.62 2yrdA11 TRP 83 HD1 -0.76 -0.03 -0.15 -0.04 7.22 6.24 2yrdA11 TRP 83 HE1 -0.22 0.16 -0.33 -0.04 10.20 9.77 2yrdA11 TRP 83 HE3 -0.14 0.08 -0.41 -0.04 7.59 7.08 2yrdA11 TRP 83 HZ2 -0.09 0.12 -0.15 -0.04 7.44 7.27 2yrdA11 TRP 83 HZ3 -0.09 -0.12 -0.06 -0.04 7.13 6.82 2yrdA11 TRP 83 HH2 -0.06 -0.07 -0.05 -0.04 7.19 6.97 2yrdA11 ALA 84 H 0.04 0.60 0.26 -0.55 8.40 8.75 2yrdA11 ALA 84 HA -0.28 0.08 0.58 -0.75 4.34 3.97 2yrdA11 ALA 84 HB3 -0.01 0.01 -0.01 -0.04 1.41 1.36 2yrdA11 CYS 85 H -0.23 0.28 0.17 -0.55 8.50 8.17 2yrdA11 CYS 85 HA 0.07 0.13 0.54 -0.75 4.58 4.58 2yrdA11 CYS 85 HB2 -0.18 0.22 0.23 -0.04 2.97 3.20 2yrdA11 CYS 85 HB3 -0.11 -0.32 0.09 -0.04 2.97 2.58 2yrdA11 ASN 86 H -0.28 0.09 0.20 -0.55 8.53 7.99 2yrdA11 ASN 86 HA -0.63 0.26 0.67 -0.75 4.76 4.31 2yrdA11 ASN 86 HB2 -0.41 0.11 -0.01 -0.04 2.88 2.53 2yrdA11 ASN 86 HB3 -0.34 0.01 -0.11 -0.04 2.79 2.31 2yrdA11 ASN 86 HD21 -2.92 -0.00 -0.11 -0.04 7.03 3.95 2yrdA11 ASN 86 HD22 -0.71 0.07 -0.18 -0.04 7.74 6.87 2yrdA11 PHE 87 H -0.40 -0.11 0.05 -0.55 8.34 7.33 2yrdA11 PHE 87 HA -0.18 0.27 0.67 -0.75 4.62 4.63 2yrdA11 PHE 87 HB2 -0.06 -0.21 0.20 -0.04 3.15 3.04 2yrdA11 PHE 87 HB3 -0.05 0.12 0.03 -0.04 3.06 3.12 2yrdA11 PHE 87 HD2 -0.04 0.02 0.01 -0.04 7.28 7.23 2yrdA11 PHE 87 HE2 -0.02 0.04 -0.02 -0.04 7.38 7.34 2yrdA11 PHE 87 HZ -0.02 0.03 -0.02 -0.04 7.32 7.27 2yrdA11 CYS 88 H 0.12 0.03 0.07 -0.55 8.50 8.18 2yrdA11 CYS 88 HA 0.08 0.17 0.34 -0.75 4.58 4.42 2yrdA11 CYS 88 HB2 0.04 0.05 0.03 -0.04 2.97 3.04 2yrdA11 CYS 88 HB3 0.06 -0.02 0.08 -0.04 2.97 3.05 2yrdA11 TYR 89 H -0.15 -0.19 -0.68 -0.55 8.29 6.72 2yrdA11 TYR 89 HA -0.05 0.34 0.14 -0.75 4.56 4.24 2yrdA11 TYR 89 HB2 -0.01 0.19 -0.38 -0.04 3.06 2.83 2yrdA11 TYR 89 HB3 -0.03 -0.06 0.19 -0.04 2.98 3.04 2yrdA11 TYR 89 HD2 -0.01 0.01 -0.08 -0.04 7.15 7.02 2yrdA11 TYR 89 HE2 -0.01 -0.06 0.03 -0.04 6.85 6.77 2yrdA11 GLN 90 H -0.08 -0.07 -0.03 -0.55 8.47 7.74 2yrdA11 GLN 90 HA -0.05 0.28 0.93 -0.75 4.36 4.76 2yrdA11 GLN 90 HB2 -0.04 0.08 -0.17 -0.04 2.15 1.98 2yrdA11 GLN 90 HB3 -0.13 -0.16 0.01 -0.04 2.02 1.70 2yrdA11 GLN 90 HG2 -0.07 -0.08 -0.07 -0.04 2.40 2.14 2yrdA11 GLN 90 HG3 -0.14 0.12 -0.26 -0.04 2.39 2.08 2yrdA11 GLN 90 HE21 -0.07 0.08 0.01 -0.04 6.97 6.96 2yrdA11 GLN 90 HE22 -0.04 0.03 0.04 -0.04 7.69 7.67 2yrdA11 ARG 91 H -0.12 0.21 0.10 -0.55 8.46 8.10 2yrdA11 ARG 91 HA -0.31 0.07 0.52 -0.75 4.34 3.87 2yrdA11 ARG 91 HB2 -0.11 -0.00 0.16 -0.04 1.90 1.91 2yrdA11 ARG 91 HB3 -0.13 0.07 -0.06 -0.04 1.80 1.64 2yrdA11 ARG 91 HG2 -0.08 -0.06 -0.04 -0.04 1.67 1.45 2yrdA11 ARG 91 HG3 -0.06 0.04 0.01 -0.04 1.67 1.61 2yrdA11 ARG 91 HD2 -0.10 -0.03 -0.14 -0.04 3.22 2.92 2yrdA11 ARG 91 HD3 -0.04 0.02 -0.07 -0.04 3.22 3.09 2yrdA11 ASN 92 H -0.83 0.40 0.26 -0.55 8.53 7.82 2yrdA11 ASN 92 HA -0.26 0.14 0.92 -0.75 4.76 4.81 2yrdA11 ASN 92 HB2 -1.31 0.08 0.04 -0.04 2.88 1.65 2yrdA11 ASN 92 HB3 -0.20 0.05 0.08 -0.04 2.79 2.68 2yrdA11 ASN 92 HD21 -2.58 0.21 0.15 -0.04 7.03 4.76 2yrdA11 ASN 92 HD22 -0.70 -0.19 0.11 -0.04 7.74 6.92 2yrdA11 GLN 93 H -0.05 0.10 0.15 -0.55 8.47 8.12 2yrdA11 GLN 93 HA 0.11 0.12 0.68 -0.75 4.36 4.52 2yrdA11 GLN 93 HB2 0.06 -0.02 0.11 -0.04 2.15 2.26 2yrdA11 GLN 93 HB3 0.09 0.09 0.09 -0.04 2.02 2.25 2yrdA11 GLN 93 HG2 0.02 0.06 0.02 -0.04 2.40 2.45 2yrdA11 GLN 93 HG3 -0.02 -0.09 0.00 -0.04 2.39 2.25 2yrdA11 GLN 93 HE21 0.02 0.04 0.01 -0.04 6.97 7.01 2yrdA11 GLN 93 HE22 0.02 -0.03 0.01 -0.04 7.69 7.64 2yrdA11 PHE 94 H 0.47 0.26 0.23 -0.55 8.34 8.74 2yrdA11 PHE 94 HA 0.23 0.00 0.32 -0.75 4.62 4.42 2yrdA11 PHE 94 HB2 -0.07 0.04 0.12 -0.04 3.15 3.19 2yrdA11 PHE 94 HB3 -0.14 0.08 0.03 -0.04 3.06 2.99 2yrdA11 PHE 94 HD2 -0.02 0.09 -0.06 -0.04 7.28 7.25 2yrdA11 PHE 94 HE2 0.01 -0.10 -0.41 -0.04 7.38 6.84 2yrdA11 PHE 94 HZ -0.20 -0.08 -0.23 -0.04 7.32 6.77 2yrdA11 PRO 95 HA 0.10 0.13 0.39 -0.51 4.44 4.55 2yrdA11 PRO 95 HB2 0.10 -0.05 -0.15 -0.04 2.28 2.14 2yrdA11 PRO 95 HB3 0.04 0.04 0.05 -0.04 2.02 2.10 2yrdA11 PRO 95 HG2 0.17 -0.02 -0.12 -0.04 2.03 2.02 2yrdA11 PRO 95 HG3 -0.02 0.02 0.01 -0.04 2.03 2.00 2yrdA11 PRO 95 HD2 0.10 0.06 0.15 -0.04 3.68 3.96 2yrdA11 PRO 95 HD3 -0.15 0.14 0.13 -0.04 3.65 3.72 2yrdA11 PRO 96 HA 0.14 0.13 0.43 -0.51 4.44 4.63 2yrdA11 PRO 96 HB2 0.07 0.02 -0.01 -0.04 2.28 2.32 2yrdA11 PRO 96 HB3 0.07 0.05 0.10 -0.04 2.02 2.20 2yrdA11 PRO 96 HG2 0.06 -0.06 0.12 -0.04 2.03 2.11 2yrdA11 PRO 96 HG3 0.06 0.07 0.08 -0.04 2.03 2.20 2yrdA11 PRO 96 HD2 0.08 0.09 0.18 -0.04 3.68 3.98 2yrdA11 PRO 96 HD3 0.08 0.20 0.17 -0.04 3.65 4.06 2yrdA11 SER 97 H 0.10 0.15 -0.08 -0.55 8.46 8.08 2yrdA11 SER 97 HA 0.06 0.19 0.83 -0.75 4.49 4.80 2yrdA11 SER 97 HB2 0.03 0.03 0.03 -0.04 3.95 4.01 2yrdA11 SER 97 HB3 0.04 -0.00 0.17 -0.04 3.93 4.10 2yrdA11 TYR 98 H 0.20 0.37 -0.19 -0.55 8.29 8.13 2yrdA11 TYR 98 HA 0.04 0.18 0.75 -0.75 4.56 4.77 2yrdA11 TYR 98 HB2 0.13 -0.06 0.13 -0.04 3.06 3.22 2yrdA11 TYR 98 HB3 0.13 0.09 -0.11 -0.04 2.98 3.05 2yrdA11 TYR 98 HD2 0.09 0.05 -0.00 -0.04 7.15 7.24 2yrdA11 TYR 98 HE2 0.03 0.01 0.01 -0.04 6.85 6.85 2yrdA11 ALA 99 H -0.08 0.17 -0.48 -0.55 8.40 7.47 2yrdA11 ALA 99 HA -0.22 0.11 0.76 -0.75 4.34 4.23 2yrdA11 ALA 99 HB3 -0.13 0.02 0.02 -0.04 1.41 1.28 2yrdA11 GLY 100 H -0.05 0.18 0.15 -0.55 8.43 8.16 2yrdA11 GLY 100 HA2 -0.00 0.05 0.28 -0.51 4.01 3.82 2yrdA11 GLY 100 HA3 -0.02 0.03 0.36 -0.51 4.01 3.87 2yrdA11 ILE 101 H 0.04 0.11 -0.32 -0.55 8.25 7.52 2yrdA11 ILE 101 HA 0.01 0.15 0.49 -0.75 4.18 4.09 2yrdA11 ILE 101 HB 0.08 -0.03 0.06 -0.04 1.89 1.96 2yrdA11 ILE 101 HG12 0.08 -0.02 -0.54 -0.04 1.49 0.97 2yrdA11 ILE 101 HG13 0.15 0.02 0.01 -0.04 1.21 1.34 2yrdA11 ILE 101 HG23 0.00 -0.03 -0.05 -0.04 0.93 0.81 2yrdA11 ILE 101 HD13 0.04 0.04 0.05 -0.04 0.88 0.97 2yrdA11 SER 102 H 0.00 0.17 0.17 -0.55 8.46 8.25 2yrdA11 SER 102 HA 0.00 0.11 0.31 -0.75 4.49 4.16 2yrdA11 SER 102 HB2 -0.01 0.06 -0.01 -0.04 3.95 3.95 2yrdA11 SER 102 HB3 -0.00 0.08 0.14 -0.04 3.93 4.10 2yrdA11 GLU 103 H -0.02 -0.00 -0.16 -0.55 8.60 7.88 2yrdA11 GLU 103 HA -0.02 0.11 0.31 -0.75 4.29 3.94 2yrdA11 GLU 103 HB2 -0.06 -0.12 0.04 -0.04 2.09 1.90 2yrdA11 GLU 103 HB3 -0.08 0.06 -0.11 -0.04 1.99 1.81 2yrdA11 GLU 103 HG2 -0.05 -0.08 0.00 -0.04 2.34 2.17 2yrdA11 GLU 103 HG3 -0.10 -0.02 0.00 -0.04 2.34 2.18 2yrdA11 LEU 104 H 0.02 -0.09 -0.27 -0.55 8.37 7.48 2yrdA11 LEU 104 HA 0.11 0.01 0.32 -0.75 4.35 4.03 2yrdA11 LEU 104 HB2 0.11 0.01 0.06 -0.04 1.64 1.78 2yrdA11 LEU 104 HB3 0.17 -0.00 -0.01 -0.04 1.64 1.75 2yrdA11 LEU 104 HG 0.08 -0.09 0.02 -0.04 1.64 1.60 2yrdA11 LEU 104 HD13 0.30 -0.01 0.03 -0.04 0.93 1.21 2yrdA11 LEU 104 HD23 0.23 0.01 -0.03 -0.04 0.89 1.06 2yrdA11 ASN 105 H 0.04 0.40 -0.33 -0.55 8.53 8.09 2yrdA11 ASN 105 HA 0.03 -0.08 0.34 -0.75 4.76 4.30 2yrdA11 ASN 105 HB2 0.02 0.05 -0.01 -0.04 2.88 2.90 2yrdA11 ASN 105 HB3 0.01 0.10 -0.08 -0.04 2.79 2.79 2yrdA11 ASN 105 HD21 0.01 -0.02 -0.10 -0.04 7.03 6.88 2yrdA11 ASN 105 HD22 0.00 -0.04 -0.02 -0.04 7.74 7.64 2yrdA11 GLN 106 H 0.01 0.01 0.15 -0.55 8.47 8.09 2yrdA11 GLN 106 HA 0.01 0.26 0.85 -0.75 4.36 4.73 2yrdA11 GLN 106 HB2 -0.00 -0.09 0.10 -0.04 2.15 2.12 2yrdA11 GLN 106 HB3 0.00 0.08 0.06 -0.04 2.02 2.12 2yrdA11 GLN 106 HG2 -0.00 -0.03 -0.02 -0.04 2.40 2.30 2yrdA11 GLN 106 HG3 -0.01 -0.05 0.03 -0.04 2.39 2.31 2yrdA11 GLN 106 HE21 -0.01 -0.05 0.03 -0.04 6.97 6.90 2yrdA11 GLN 106 HE22 0.01 -0.01 0.04 -0.04 7.69 7.68 2yrdA11 PRO 107 HA 0.00 0.03 0.42 -0.51 4.44 4.38 2yrdA11 PRO 107 HB2 0.00 0.00 -0.03 -0.04 2.28 2.22 2yrdA11 PRO 107 HB3 0.00 0.04 0.09 -0.04 2.02 2.11 2yrdA11 PRO 107 HG2 0.00 0.01 0.09 -0.04 2.03 2.09 2yrdA11 PRO 107 HG3 0.00 0.04 0.09 -0.04 2.03 2.12 2yrdA11 PRO 107 HD2 0.01 0.07 0.25 -0.04 3.68 3.96 2yrdA11 PRO 107 HD3 0.01 0.26 0.22 -0.04 3.65 4.09 2yrdA11 ALA 108 H 0.00 0.12 0.09 -0.55 8.40 8.05 2yrdA11 ALA 108 HA -0.00 0.02 0.21 -0.75 4.34 3.81 2yrdA11 ALA 108 HB3 -0.00 0.06 -0.08 -0.04 1.41 1.35